Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350786/Gau-14589.inp" -scrdir="/scratch/webmo-13362/350786/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14590. 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. 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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 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-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=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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; 1/14=-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=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- Pentane ------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53447 B2 1.53699 B3 1.53699 B4 1.53447 B5 1.11478 B6 1.11439 B7 1.11439 B8 1.11626 B9 1.11626 B10 1.11591 B11 1.11591 B12 1.11626 B13 1.11626 B14 1.11439 B15 1.11478 B16 1.11439 A1 111.81049 A2 111.97796 A3 111.81049 A4 111.03246 A5 111.14938 A6 111.14938 A7 109.59042 A8 109.59042 A9 109.34389 A10 109.34389 A11 109.21679 A12 109.21679 A13 111.14938 A14 111.03246 A15 111.14938 D1 180. D2 180. D3 180. D4 -60.13466 D5 60.13466 D6 -58.75308 D7 58.75308 D8 -58.65131 D9 58.65131 D10 121.4629 D11 -121.4629 D12 60.13466 D13 -180. D14 -60.13466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 estimate D2E/DX2 ! ! R2 R(1,15) 1.1144 estimate D2E/DX2 ! ! R3 R(1,16) 1.1148 estimate D2E/DX2 ! ! R4 R(1,17) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.537 estimate D2E/DX2 ! ! R6 R(2,13) 1.1163 estimate D2E/DX2 ! ! R7 R(2,14) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.537 estimate D2E/DX2 ! ! R9 R(3,11) 1.1159 estimate D2E/DX2 ! ! R10 R(3,12) 1.1159 estimate D2E/DX2 ! ! R11 R(4,5) 1.5345 estimate D2E/DX2 ! ! R12 R(4,9) 1.1163 estimate D2E/DX2 ! ! R13 R(4,10) 1.1163 estimate D2E/DX2 ! ! R14 R(5,6) 1.1148 estimate D2E/DX2 ! ! R15 R(5,7) 1.1144 estimate D2E/DX2 ! ! R16 R(5,8) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1494 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.0325 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1494 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.6974 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.955 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.6974 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8105 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.2168 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.2168 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.5904 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.5904 estimate D2E/DX2 ! ! A12 A(13,2,14) 107.3075 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.978 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.3439 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.3439 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.3439 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.3439 estimate D2E/DX2 ! ! A18 A(11,3,12) 107.3763 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.8105 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.5904 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.5904 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.2168 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.2168 estimate D2E/DX2 ! ! A24 A(9,4,10) 107.3075 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.0325 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1494 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.1494 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.6974 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.6974 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.955 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 60.1347 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -178.4024 estimate D2E/DX2 ! ! D3 D(15,1,2,14) -61.3282 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) -58.5371 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 58.5371 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -60.1347 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 61.3282 estimate D2E/DX2 ! ! D9 D(17,1,2,14) 178.4024 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -58.6513 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 58.6513 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 58.7531 estimate D2E/DX2 ! ! D14 D(13,2,3,11) -179.8982 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -62.5956 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -58.7531 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 62.5956 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 179.8982 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -58.7531 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 58.7531 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 58.6513 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 179.8982 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -62.5956 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -58.6513 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 62.5956 estimate D2E/DX2 ! ! D27 D(12,3,4,10) -179.8982 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.1347 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.1347 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 58.5371 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 178.4024 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -61.3282 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -58.5371 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 61.3282 estimate D2E/DX2 ! ! D36 D(10,4,5,8) -178.4024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 102. 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 1.534474 3 6 0 1.426968 0.000000 2.105523 4 6 0 1.431461 0.000000 3.642506 5 6 0 2.857754 0.000000 4.208454 6 1 0 2.845875 0.000000 5.323167 7 1 0 3.422361 -0.901300 3.875689 8 1 0 3.422361 0.901300 3.875689 9 1 0 0.887041 0.899092 4.018374 10 1 0 0.887041 -0.899092 4.018374 11 1 0 1.973661 -0.899210 1.734291 12 1 0 1.973661 0.899210 1.734291 13 1 0 -0.550164 0.899092 1.901883 14 1 0 -0.550164 -0.899092 1.901883 15 1 0 0.517545 -0.901300 -0.402071 16 1 0 -1.040507 0.000000 -0.400090 17 1 0 0.517545 0.901300 -0.402071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534474 0.000000 3 C 2.543515 1.536989 0.000000 4 C 3.913685 2.548113 1.536989 0.000000 5 C 5.087027 3.913685 2.543515 1.534474 0.000000 6 H 6.036151 4.738481 3.516608 2.196631 1.114776 7 H 5.248415 4.243370 2.815568 2.197817 1.114386 8 H 5.248415 4.243370 2.815568 2.197817 1.114386 9 H 4.212189 2.786570 2.181487 1.116260 2.174444 10 H 4.212189 2.786570 2.181487 1.116260 2.174444 11 H 2.776992 2.178036 1.115914 2.178036 2.776992 12 H 2.776992 2.178036 1.115914 2.178036 2.776992 13 H 2.174444 1.116260 2.181487 2.786570 4.212189 14 H 2.174444 1.116260 2.181487 2.786570 4.212189 15 H 1.114386 2.197817 2.815568 4.243370 5.248415 16 H 1.114776 2.196631 3.516608 4.738481 6.036151 17 H 1.114386 2.197817 2.815568 4.243370 5.248415 6 7 8 9 10 6 H 0.000000 7 H 1.799964 0.000000 8 H 1.799964 1.802599 0.000000 9 H 2.519500 3.112815 2.539333 0.000000 10 H 2.519500 2.539333 3.112815 1.798184 0.000000 11 H 3.801232 2.585406 3.150580 3.103493 2.529383 12 H 3.801232 3.150580 2.585406 2.529383 3.103493 13 H 4.903736 4.787304 4.435862 2.558338 3.127069 14 H 4.903736 4.435862 4.787304 3.127069 2.558338 15 H 6.245944 5.170802 5.475998 4.787304 4.435862 16 H 6.918066 6.245944 6.245944 4.903736 4.903736 17 H 6.245944 5.475998 5.170802 4.435862 4.787304 11 12 13 14 15 11 H 0.000000 12 H 1.798420 0.000000 13 H 3.103493 2.529383 0.000000 14 H 2.529383 3.103493 1.798184 0.000000 15 H 2.585406 3.150580 3.112815 2.539333 0.000000 16 H 3.801232 3.801232 2.519500 2.519500 1.799964 17 H 3.150580 2.585406 2.539333 3.112815 1.802599 16 17 16 H 0.000000 17 H 1.799964 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.543514 0.328366 2 6 0 0.000000 1.274057 -0.533660 3 6 0 0.000000 0.000000 0.326059 4 6 0 0.000000 -1.274057 -0.533660 5 6 0 0.000000 -2.543514 0.328366 6 1 0 0.000000 -3.459033 -0.307677 7 1 0 0.901300 -2.585401 0.982399 8 1 0 -0.901300 -2.585401 0.982399 9 1 0 -0.899092 -1.279169 -1.195206 10 1 0 0.899092 -1.279169 -1.195206 11 1 0 0.899210 0.000000 0.986881 12 1 0 -0.899210 0.000000 0.986881 13 1 0 -0.899092 1.279169 -1.195206 14 1 0 0.899092 1.279169 -1.195206 15 1 0 0.901300 2.585401 0.982399 16 1 0 0.000000 3.459033 -0.307677 17 1 0 -0.901300 2.585401 0.982399 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4823743 1.9434102 1.8418773 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.6289962939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.543514 0.328366 2 C 2 1.9255 1.100 0.000000 1.274057 -0.533660 3 C 3 1.9255 1.100 0.000000 0.000000 0.326059 4 C 4 1.9255 1.100 0.000000 -1.274057 -0.533660 5 C 5 1.9255 1.100 0.000000 -2.543514 0.328366 6 H 6 1.4430 1.100 0.000000 -3.459033 -0.307677 7 H 7 1.4430 1.100 0.901300 -2.585401 0.982399 8 H 8 1.4430 1.100 -0.901300 -2.585401 0.982399 9 H 9 1.4430 1.100 -0.899092 -1.279169 -1.195206 10 H 10 1.4430 1.100 0.899092 -1.279169 -1.195206 11 H 11 1.4430 1.100 0.899210 0.000000 0.986881 12 H 12 1.4430 1.100 -0.899210 0.000000 0.986881 13 H 13 1.4430 1.100 -0.899092 1.279169 -1.195206 14 H 14 1.4430 1.100 0.899092 1.279169 -1.195206 15 H 15 1.4430 1.100 0.901300 2.585401 0.982399 16 H 16 1.4430 1.100 0.000000 3.459033 -0.307677 17 H 17 1.4430 1.100 -0.901300 2.585401 0.982399 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.62D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17059588. 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. Inv3: Mode=1 IEnd= 4770363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 936 716. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-13 for 1105 1015. Error on total polarization charges = 0.00890 SCF Done: E(RHF) = -196.326801554 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2610727998D-01 E2= -0.7607934497D-01 alpha-beta T2 = 0.1719673631D+00 E2= -0.5098106536D+00 beta-beta T2 = 0.2610727998D-01 E2= -0.7607934497D-01 ANorm= 0.1106427550D+01 E2 = -0.6619693436D+00 EUMP2 = -0.19698877089790D+03 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17263313. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.73D-03 Max=3.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.78D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.75D-05 Max=3.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.66D-06 Max=8.28D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-06 Max=1.45D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.19D-07 Max=2.57D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-08 Max=4.03D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.57D-08 Max=1.51D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.54D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-10 Max=4.94D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-11 Max=5.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.22195 -11.22189 -11.21949 -11.21776 -11.21776 Alpha occ. eigenvalues -- -1.07284 -1.00712 -0.91004 -0.81010 -0.77608 Alpha occ. eigenvalues -- -0.63981 -0.59077 -0.58611 -0.54873 -0.53945 Alpha occ. eigenvalues -- -0.52012 -0.48964 -0.47123 -0.45983 -0.45626 Alpha occ. eigenvalues -- -0.44007 Alpha virt. eigenvalues -- 0.22913 0.24777 0.26786 0.27531 0.29828 Alpha virt. eigenvalues -- 0.32050 0.32244 0.32606 0.34417 0.34678 Alpha virt. eigenvalues -- 0.34983 0.35973 0.39349 0.42263 0.44966 Alpha virt. eigenvalues -- 0.45849 0.69437 0.72033 0.72249 0.75739 Alpha virt. eigenvalues -- 0.76697 0.81545 0.81822 0.89025 0.91667 Alpha virt. eigenvalues -- 0.96172 0.96185 1.00578 1.04104 1.08759 Alpha virt. eigenvalues -- 1.11240 1.14710 1.15127 1.15896 1.17258 Alpha virt. eigenvalues -- 1.19110 1.19504 1.19628 1.19663 1.20972 Alpha virt. eigenvalues -- 1.21446 1.23963 1.24103 1.36365 1.57568 Alpha virt. eigenvalues -- 1.66804 1.69310 1.72054 1.73636 1.84787 Alpha virt. eigenvalues -- 1.98712 2.08492 2.08968 2.20163 2.21314 Alpha virt. eigenvalues -- 2.24977 2.29553 2.29794 2.31172 2.32152 Alpha virt. eigenvalues -- 2.39319 2.53223 2.53815 2.59113 2.62813 Alpha virt. eigenvalues -- 2.63943 2.71744 2.74604 2.76260 2.90143 Alpha virt. eigenvalues -- 2.91148 3.07785 3.14955 4.54214 4.63058 Alpha virt. eigenvalues -- 4.73739 4.83214 4.96976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119319 0.333660 -0.059238 0.004224 -0.000104 0.000001 2 C 0.333660 5.071194 0.346168 -0.054191 0.004224 -0.000091 3 C -0.059238 0.346168 5.106041 0.346168 -0.059238 0.004388 4 C 0.004224 -0.054191 0.346168 5.071194 0.333660 -0.036304 5 C -0.000104 0.004224 -0.059238 0.333660 5.119319 0.390475 6 H 0.000001 -0.000091 0.004388 -0.036304 0.390475 0.543615 7 H 0.000000 -0.000061 -0.003697 -0.037643 0.388476 -0.027135 8 H 0.000000 -0.000061 -0.003697 -0.037643 0.388476 -0.027135 9 H -0.000054 -0.003093 -0.041755 0.397336 -0.039959 -0.002429 10 H -0.000054 -0.003093 -0.041755 0.397336 -0.039959 -0.002429 11 H -0.002780 -0.040534 0.394000 -0.040534 -0.002780 -0.000054 12 H -0.002780 -0.040534 0.394000 -0.040534 -0.002780 -0.000054 13 H -0.039959 0.397336 -0.041755 -0.003093 -0.000054 0.000001 14 H -0.039959 0.397336 -0.041755 -0.003093 -0.000054 0.000001 15 H 0.388476 -0.037643 -0.003697 -0.000061 0.000000 0.000000 16 H 0.390475 -0.036304 0.004388 -0.000091 0.000001 0.000000 17 H 0.388476 -0.037643 -0.003697 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000054 -0.000054 -0.002780 -0.002780 2 C -0.000061 -0.000061 -0.003093 -0.003093 -0.040534 -0.040534 3 C -0.003697 -0.003697 -0.041755 -0.041755 0.394000 0.394000 4 C -0.037643 -0.037643 0.397336 0.397336 -0.040534 -0.040534 5 C 0.388476 0.388476 -0.039959 -0.039959 -0.002780 -0.002780 6 H -0.027135 -0.027135 -0.002429 -0.002429 -0.000054 -0.000054 7 H 0.549432 -0.028189 0.003895 -0.002631 0.002414 0.000191 8 H -0.028189 0.549432 -0.002631 0.003895 0.000191 0.002414 9 H 0.003895 -0.002631 0.561606 -0.029554 0.004060 -0.002531 10 H -0.002631 0.003895 -0.029554 0.561606 -0.002531 0.004060 11 H 0.002414 0.000191 0.004060 -0.002531 0.562312 -0.029372 12 H 0.000191 0.002414 -0.002531 0.004060 -0.029372 0.562312 13 H -0.000002 0.000013 0.002219 0.000252 0.004060 -0.002531 14 H 0.000013 -0.000002 0.000252 0.002219 -0.002531 0.004060 15 H -0.000001 0.000000 -0.000002 0.000013 0.002414 0.000191 16 H 0.000000 0.000000 0.000001 0.000001 -0.000054 -0.000054 17 H 0.000000 -0.000001 0.000013 -0.000002 0.000191 0.002414 13 14 15 16 17 1 C -0.039959 -0.039959 0.388476 0.390475 0.388476 2 C 0.397336 0.397336 -0.037643 -0.036304 -0.037643 3 C -0.041755 -0.041755 -0.003697 0.004388 -0.003697 4 C -0.003093 -0.003093 -0.000061 -0.000091 -0.000061 5 C -0.000054 -0.000054 0.000000 0.000001 0.000000 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000002 0.000013 -0.000001 0.000000 0.000000 8 H 0.000013 -0.000002 0.000000 0.000000 -0.000001 9 H 0.002219 0.000252 -0.000002 0.000001 0.000013 10 H 0.000252 0.002219 0.000013 0.000001 -0.000002 11 H 0.004060 -0.002531 0.002414 -0.000054 0.000191 12 H -0.002531 0.004060 0.000191 -0.000054 0.002414 13 H 0.561606 -0.029554 0.003895 -0.002429 -0.002631 14 H -0.029554 0.561606 -0.002631 -0.002429 0.003895 15 H 0.003895 -0.002631 0.549432 -0.027135 -0.028189 16 H -0.002429 -0.002429 -0.027135 0.543615 -0.027135 17 H -0.002631 0.003895 -0.028189 -0.027135 0.549432 Mulliken charges: 1 1 C -0.479702 2 C -0.296671 3 C -0.294870 4 C -0.296671 5 C -0.479702 6 H 0.157150 7 H 0.154940 8 H 0.154940 9 H 0.152625 10 H 0.152625 11 H 0.151528 12 H 0.151528 13 H 0.152625 14 H 0.152625 15 H 0.154940 16 H 0.157150 17 H 0.154940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012672 2 C 0.008580 3 C 0.008186 4 C 0.008580 5 C -0.012672 Electronic spatial extent (au): = 721.0739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0733 Tot= 0.0733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7898 YY= -37.0495 ZZ= -35.9253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1317 YY= -1.1280 ZZ= -0.0038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1461 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4868 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6727 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.4453 YYYY= -838.8618 ZZZZ= -124.2387 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -149.5475 XXZZ= -29.1224 YYZZ= -157.8588 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.836289962939D+02 E-N=-8.228090073761D+02 KE= 1.957622222887D+02 Symmetry A1 KE= 1.100866198996D+02 Symmetry A2 KE= 3.871367920841D+00 Symmetry B1 KE= 5.620009550435D+00 Symmetry B2 KE= 7.618422491786D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 -0.003601611 0.000000000 -0.009429651 2 6 -0.002525854 0.000000000 -0.001274668 3 6 -0.001856222 0.000000000 0.001260469 4 6 0.000253212 0.000000000 0.002817908 5 6 0.007436504 0.000000000 0.006825564 6 1 0.000928813 0.000000000 -0.012754214 7 1 -0.006656641 0.010377449 0.003308242 8 1 -0.006656641 -0.010377449 0.003308242 9 1 0.004758127 -0.010559860 -0.004531547 10 1 0.004758127 0.010559860 -0.004531547 11 1 -0.004954556 0.009771213 0.003364395 12 1 -0.004954556 -0.009771213 0.003364395 13 1 0.005966977 -0.010559860 -0.002751341 14 1 0.005966977 0.010559860 -0.002751341 15 1 -0.005530129 0.010377449 0.004967193 16 1 0.012197607 0.000000000 0.003840710 17 1 -0.005530129 -0.010377449 0.004967193 ------------------------------------------------------------------- Cartesian Forces: Max 0.012754214 RMS 0.006394091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012763387 RMS 0.004981372 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00277 0.00310 0.00310 0.03553 Eigenvalues --- 0.03578 0.03578 0.04807 0.04819 0.04819 Eigenvalues --- 0.05452 0.05452 0.05479 0.05479 0.08138 Eigenvalues --- 0.08138 0.08153 0.12066 0.12066 0.12080 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21917 0.21917 0.21923 0.28787 Eigenvalues --- 0.28787 0.29014 0.29014 0.31946 0.31946 Eigenvalues --- 0.31946 0.31946 0.31982 0.31982 0.32100 Eigenvalues --- 0.32100 0.32140 0.32140 0.32140 0.32140 RFO step: Lambda=-6.60376130D-03 EMin= 2.76649512D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01752526 RMS(Int)= 0.00011395 Iteration 2 RMS(Cart)= 0.00017939 RMS(Int)= 0.00005166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005166 ClnCor: largest displacement from symmetrization is 1.80D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89973 -0.00435 0.00000 -0.01464 -0.01464 2.88509 R2 2.10588 -0.01275 0.00000 -0.03888 -0.03888 2.06700 R3 2.10662 -0.01276 0.00000 -0.03896 -0.03896 2.06766 R4 2.10588 -0.01275 0.00000 -0.03888 -0.03888 2.06700 R5 2.90449 -0.00554 0.00000 -0.01882 -0.01882 2.88566 R6 2.10943 -0.01235 0.00000 -0.03788 -0.03788 2.07154 R7 2.10943 -0.01235 0.00000 -0.03788 -0.03788 2.07154 R8 2.90449 -0.00554 0.00000 -0.01882 -0.01882 2.88566 R9 2.10877 -0.01142 0.00000 -0.03499 -0.03499 2.07379 R10 2.10877 -0.01142 0.00000 -0.03499 -0.03499 2.07379 R11 2.89973 -0.00435 0.00000 -0.01464 -0.01464 2.88509 R12 2.10943 -0.01235 0.00000 -0.03788 -0.03788 2.07154 R13 2.10943 -0.01235 0.00000 -0.03788 -0.03788 2.07154 R14 2.10662 -0.01276 0.00000 -0.03896 -0.03896 2.06766 R15 2.10588 -0.01275 0.00000 -0.03888 -0.03888 2.06700 R16 2.10588 -0.01275 0.00000 -0.03888 -0.03888 2.06700 A1 1.93992 -0.00076 0.00000 -0.00573 -0.00575 1.93417 A2 1.93788 0.00153 0.00000 0.01153 0.01154 1.94942 A3 1.93992 -0.00076 0.00000 -0.00573 -0.00575 1.93417 A4 1.87967 -0.00013 0.00000 0.00142 0.00143 1.88111 A5 1.88417 0.00026 0.00000 -0.00287 -0.00292 1.88125 A6 1.87967 -0.00013 0.00000 0.00142 0.00143 1.88111 A7 1.95146 0.00352 0.00000 0.01928 0.01924 1.97070 A8 1.90619 -0.00030 0.00000 0.00496 0.00500 1.91119 A9 1.90619 -0.00030 0.00000 0.00496 0.00500 1.91119 A10 1.91271 -0.00151 0.00000 -0.00904 -0.00919 1.90353 A11 1.91271 -0.00151 0.00000 -0.00904 -0.00919 1.90353 A12 1.87287 -0.00002 0.00000 -0.01233 -0.01243 1.86044 A13 1.95438 0.00484 0.00000 0.02546 0.02540 1.97978 A14 1.90841 -0.00131 0.00000 -0.00362 -0.00368 1.90473 A15 1.90841 -0.00131 0.00000 -0.00362 -0.00368 1.90473 A16 1.90841 -0.00131 0.00000 -0.00362 -0.00368 1.90473 A17 1.90841 -0.00131 0.00000 -0.00362 -0.00368 1.90473 A18 1.87407 0.00021 0.00000 -0.01258 -0.01263 1.86144 A19 1.95146 0.00352 0.00000 0.01928 0.01924 1.97070 A20 1.91271 -0.00151 0.00000 -0.00904 -0.00919 1.90353 A21 1.91271 -0.00151 0.00000 -0.00904 -0.00919 1.90353 A22 1.90619 -0.00030 0.00000 0.00496 0.00500 1.91119 A23 1.90619 -0.00030 0.00000 0.00496 0.00500 1.91119 A24 1.87287 -0.00002 0.00000 -0.01233 -0.01243 1.86044 A25 1.93788 0.00153 0.00000 0.01153 0.01154 1.94942 A26 1.93992 -0.00076 0.00000 -0.00573 -0.00575 1.93417 A27 1.93992 -0.00076 0.00000 -0.00573 -0.00575 1.93417 A28 1.87967 -0.00013 0.00000 0.00142 0.00143 1.88111 A29 1.87967 -0.00013 0.00000 0.00142 0.00143 1.88111 A30 1.88417 0.00026 0.00000 -0.00287 -0.00292 1.88125 D1 1.04955 -0.00035 0.00000 -0.00567 -0.00566 1.04389 D2 -3.11371 -0.00016 0.00000 -0.00109 -0.00103 -3.11474 D3 -1.07038 -0.00053 0.00000 -0.01026 -0.01029 -1.08067 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02167 0.00019 0.00000 0.00459 0.00463 -1.01703 D6 1.02167 -0.00019 0.00000 -0.00459 -0.00463 1.01703 D7 -1.04955 0.00035 0.00000 0.00567 0.00566 -1.04389 D8 1.07038 0.00053 0.00000 0.01026 0.01029 1.08067 D9 3.11371 0.00016 0.00000 0.00109 0.00103 3.11474 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02366 0.00062 0.00000 0.00967 0.00967 -1.01399 D12 1.02366 -0.00062 0.00000 -0.00967 -0.00967 1.01399 D13 1.02543 -0.00090 0.00000 -0.01278 -0.01272 1.01272 D14 -3.13982 -0.00028 0.00000 -0.00311 -0.00304 3.14032 D15 -1.09250 -0.00153 0.00000 -0.02245 -0.02239 -1.11489 D16 -1.02543 0.00090 0.00000 0.01278 0.01272 -1.01272 D17 1.09250 0.00153 0.00000 0.02245 0.02239 1.11489 D18 3.13982 0.00028 0.00000 0.00311 0.00304 -3.14032 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02543 0.00090 0.00000 0.01278 0.01272 -1.01272 D21 1.02543 -0.00090 0.00000 -0.01278 -0.01272 1.01272 D22 1.02366 -0.00062 0.00000 -0.00967 -0.00967 1.01399 D23 3.13982 0.00028 0.00000 0.00311 0.00304 -3.14032 D24 -1.09250 -0.00153 0.00000 -0.02245 -0.02239 -1.11489 D25 -1.02366 0.00062 0.00000 0.00967 0.00967 -1.01399 D26 1.09250 0.00153 0.00000 0.02245 0.02239 1.11489 D27 -3.13982 -0.00028 0.00000 -0.00311 -0.00304 3.14032 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04955 0.00035 0.00000 0.00567 0.00566 -1.04389 D30 1.04955 -0.00035 0.00000 -0.00567 -0.00566 1.04389 D31 1.02167 -0.00019 0.00000 -0.00459 -0.00463 1.01703 D32 3.11371 0.00016 0.00000 0.00109 0.00103 3.11474 D33 -1.07038 -0.00053 0.00000 -0.01026 -0.01029 -1.08067 D34 -1.02167 0.00019 0.00000 0.00459 0.00463 -1.01703 D35 1.07038 0.00053 0.00000 0.01026 0.01029 1.08067 D36 -3.11371 -0.00016 0.00000 -0.00109 -0.00103 -3.11474 Item Value Threshold Converged? Maximum Force 0.012763 0.000450 NO RMS Force 0.004981 0.000300 NO Maximum Displacement 0.038176 0.001800 NO RMS Displacement 0.017581 0.001200 NO Predicted change in Energy=-3.382992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003543 0.000000 0.000404 2 6 0 0.006439 0.000000 1.527096 3 6 0 1.416841 0.000000 2.112400 4 6 0 1.440693 0.000000 3.639242 5 6 0 2.856071 0.000000 4.211599 6 1 0 2.849883 0.000000 5.305741 7 1 0 3.409229 -0.883718 3.880722 8 1 0 3.409229 0.883718 3.880722 9 1 0 0.897685 0.878890 4.005819 10 1 0 0.897685 -0.878890 4.005819 11 1 0 1.959073 -0.880170 1.744197 12 1 0 1.959073 0.880170 1.744197 13 1 0 -0.534568 0.878890 1.896621 14 1 0 -0.534568 -0.878890 1.896621 15 1 0 0.508023 -0.883718 -0.391721 16 1 0 -1.022830 0.000000 -0.397388 17 1 0 0.508023 0.883718 -0.391721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526725 0.000000 3 C 2.545195 1.527028 0.000000 4 C 3.914966 2.553085 1.527028 0.000000 5 C 5.090340 3.914966 2.545195 1.526725 0.000000 6 H 6.024006 4.728988 3.500148 2.182438 1.094159 7 H 5.242598 4.230779 2.806693 2.171267 1.093810 8 H 5.242598 4.230779 2.806693 2.171267 1.093810 9 H 4.198572 2.776838 2.151048 1.096214 2.156403 10 H 4.198572 2.776838 2.151048 1.096214 2.156403 11 H 2.769003 2.152815 1.097400 2.152815 2.769003 12 H 2.769003 2.152815 1.097400 2.152815 2.769003 13 H 2.156403 1.096214 2.151048 2.776838 4.198572 14 H 2.156403 1.096214 2.151048 2.776838 4.198572 15 H 1.093810 2.171267 2.806693 4.230779 5.242598 16 H 1.094159 2.182438 3.500148 4.728988 6.024006 17 H 1.093810 2.171267 2.806693 4.230779 5.242598 6 7 8 9 10 6 H 0.000000 7 H 1.767627 0.000000 8 H 1.767627 1.767436 0.000000 9 H 2.504661 3.070878 2.514662 0.000000 10 H 2.504661 2.514662 3.070878 1.757780 0.000000 11 H 3.775293 2.582189 3.127138 3.055449 2.498295 12 H 3.775293 3.127138 2.582189 2.498295 3.055449 13 H 4.883549 4.753627 4.414772 2.549522 3.096749 14 H 4.883549 4.414772 4.753627 3.096749 2.549522 15 H 6.223048 5.164374 5.458442 4.753627 4.414772 16 H 6.893736 6.223048 6.223048 4.883549 4.883549 17 H 6.223048 5.458442 5.164374 4.414772 4.753627 11 12 13 14 15 11 H 0.000000 12 H 1.760339 0.000000 13 H 3.055449 2.498295 0.000000 14 H 2.498295 3.055449 1.757780 0.000000 15 H 2.582189 3.127138 3.070878 2.514662 0.000000 16 H 3.775293 3.775293 2.504661 2.504661 1.767627 17 H 3.127138 2.582189 2.514662 3.070878 1.767436 16 17 16 H 0.000000 17 H 1.767627 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.545170 0.325161 2 6 0 0.000000 1.276543 -0.524234 3 6 0 0.000000 0.000000 0.313772 4 6 0 0.000000 -1.276543 -0.524234 5 6 0 0.000000 -2.545170 0.325161 6 1 0 0.000000 -3.446868 -0.294617 7 1 0 0.883718 -2.582187 0.968661 8 1 0 -0.883718 -2.582187 0.968661 9 1 0 -0.878890 -1.274761 -1.179394 10 1 0 0.878890 -1.274761 -1.179394 11 1 0 0.880170 0.000000 0.969202 12 1 0 -0.880170 0.000000 0.969202 13 1 0 -0.878890 1.274761 -1.179394 14 1 0 0.878890 1.274761 -1.179394 15 1 0 0.883718 2.582187 0.968661 16 1 0 0.000000 3.446868 -0.294617 17 1 0 -0.883718 2.582187 0.968661 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0774850 1.9454062 1.8462920 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.0004463399 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.545170 0.325161 2 C 2 1.9255 1.100 0.000000 1.276543 -0.524234 3 C 3 1.9255 1.100 0.000000 0.000000 0.313772 4 C 4 1.9255 1.100 0.000000 -1.276543 -0.524234 5 C 5 1.9255 1.100 0.000000 -2.545170 0.325161 6 H 6 1.4430 1.100 0.000000 -3.446868 -0.294617 7 H 7 1.4430 1.100 0.883718 -2.582187 0.968661 8 H 8 1.4430 1.100 -0.883718 -2.582187 0.968661 9 H 9 1.4430 1.100 -0.878890 -1.274761 -1.179394 10 H 10 1.4430 1.100 0.878890 -1.274761 -1.179394 11 H 11 1.4430 1.100 0.880170 0.000000 0.969202 12 H 12 1.4430 1.100 -0.880170 0.000000 0.969202 13 H 13 1.4430 1.100 -0.878890 1.274761 -1.179394 14 H 14 1.4430 1.100 0.878890 1.274761 -1.179394 15 H 15 1.4430 1.100 0.883718 2.582187 0.968661 16 H 16 1.4430 1.100 0.000000 3.446868 -0.294617 17 H 17 1.4430 1.100 -0.883718 2.582187 0.968661 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.50D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/350786/Gau-14590.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=17081372. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 930 786. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 5.22D-13 for 1132 938. Error on total polarization charges = 0.00872 SCF Done: E(RHF) = -196.332818681 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2583863099D-01 E2= -0.7611586568D-01 alpha-beta T2 = 0.1684466316D+00 E2= -0.5069376749D+00 beta-beta T2 = 0.2583863099D-01 E2= -0.7611586568D-01 ANorm= 0.1104592184D+01 E2 = -0.6591694062D+00 EUMP2 = -0.19699198808674D+03 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17306632. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=3.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-03 Max=1.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.65D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.35D-06 Max=8.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-06 Max=1.37D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-08 Max=4.79D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-08 Max=1.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.11D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-10 Max=4.49D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.31D-11 Max=3.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 0.000035617 0.000000000 -0.000087441 2 6 0.000324370 0.000000000 -0.000438367 3 6 -0.000606939 0.000000000 0.000412142 4 6 0.000527097 0.000000000 -0.000139823 5 6 0.000094413 0.000000000 -0.000000856 6 1 -0.000513422 0.000000000 0.000027887 7 1 0.000224766 -0.000449749 -0.000325855 8 1 0.000224766 0.000449749 -0.000325855 9 1 -0.000602843 0.000351515 0.000347844 10 1 -0.000602843 -0.000351515 0.000347844 11 1 0.000715031 -0.000340130 -0.000485542 12 1 0.000715031 0.000340130 -0.000485542 13 1 -0.000545663 0.000351515 0.000432050 14 1 -0.000545663 -0.000351515 0.000432050 15 1 0.000385781 -0.000449749 -0.000088738 16 1 -0.000215283 0.000000000 0.000466940 17 1 0.000385781 0.000449749 -0.000088738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715031 RMS 0.000377630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789013 RMS 0.000332912 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-03 DEPred=-3.38D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7322D-01 Trust test= 9.51D-01 RLast= 1.58D-01 DXMaxT set to 4.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00277 0.00310 0.00310 0.03395 Eigenvalues --- 0.03452 0.03452 0.04748 0.04776 0.04778 Eigenvalues --- 0.05415 0.05415 0.05515 0.05520 0.08335 Eigenvalues --- 0.08342 0.08416 0.12218 0.12218 0.12274 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.21914 0.21920 0.22202 0.28730 Eigenvalues --- 0.28787 0.28964 0.29014 0.31923 0.31946 Eigenvalues --- 0.31946 0.31946 0.31972 0.31982 0.32090 Eigenvalues --- 0.32100 0.32140 0.32140 0.32140 0.34107 RFO step: Lambda=-2.70681573D-05 EMin= 2.76649512D-03 Quartic linear search produced a step of -0.03944. Iteration 1 RMS(Cart)= 0.00289376 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88509 -0.00021 0.00058 -0.00135 -0.00077 2.88432 R2 2.06700 0.00058 0.00153 -0.00004 0.00149 2.06849 R3 2.06766 0.00003 0.00154 -0.00167 -0.00014 2.06752 R4 2.06700 0.00058 0.00153 -0.00004 0.00149 2.06849 R5 2.88566 -0.00008 0.00074 -0.00112 -0.00038 2.88529 R6 2.07154 0.00070 0.00149 0.00038 0.00187 2.07342 R7 2.07154 0.00070 0.00149 0.00038 0.00187 2.07342 R8 2.88566 -0.00008 0.00074 -0.00112 -0.00038 2.88529 R9 2.07379 0.00079 0.00138 0.00078 0.00216 2.07595 R10 2.07379 0.00079 0.00138 0.00078 0.00216 2.07595 R11 2.88509 -0.00021 0.00058 -0.00135 -0.00077 2.88432 R12 2.07154 0.00070 0.00149 0.00038 0.00187 2.07342 R13 2.07154 0.00070 0.00149 0.00038 0.00187 2.07342 R14 2.06766 0.00003 0.00154 -0.00167 -0.00014 2.06752 R15 2.06700 0.00058 0.00153 -0.00004 0.00149 2.06849 R16 2.06700 0.00058 0.00153 -0.00004 0.00149 2.06849 A1 1.93417 -0.00004 0.00023 -0.00046 -0.00023 1.93394 A2 1.94942 -0.00067 -0.00046 -0.00355 -0.00400 1.94542 A3 1.93417 -0.00004 0.00023 -0.00046 -0.00023 1.93394 A4 1.88111 0.00037 -0.00006 0.00221 0.00216 1.88326 A5 1.88125 0.00006 0.00012 0.00030 0.00042 1.88167 A6 1.88111 0.00037 -0.00006 0.00221 0.00216 1.88326 A7 1.97070 -0.00075 -0.00076 -0.00188 -0.00264 1.96806 A8 1.91119 0.00030 -0.00020 0.00206 0.00186 1.91305 A9 1.91119 0.00030 -0.00020 0.00206 0.00186 1.91305 A10 1.90353 0.00024 0.00036 0.00065 0.00102 1.90454 A11 1.90353 0.00024 0.00036 0.00065 0.00102 1.90454 A12 1.86044 -0.00030 0.00049 -0.00367 -0.00317 1.85726 A13 1.97978 -0.00076 -0.00100 -0.00128 -0.00228 1.97750 A14 1.90473 0.00029 0.00015 0.00155 0.00170 1.90643 A15 1.90473 0.00029 0.00015 0.00155 0.00170 1.90643 A16 1.90473 0.00029 0.00015 0.00155 0.00170 1.90643 A17 1.90473 0.00029 0.00015 0.00155 0.00170 1.90643 A18 1.86144 -0.00038 0.00050 -0.00520 -0.00470 1.85674 A19 1.97070 -0.00075 -0.00076 -0.00188 -0.00264 1.96806 A20 1.90353 0.00024 0.00036 0.00065 0.00102 1.90454 A21 1.90353 0.00024 0.00036 0.00065 0.00102 1.90454 A22 1.91119 0.00030 -0.00020 0.00206 0.00186 1.91305 A23 1.91119 0.00030 -0.00020 0.00206 0.00186 1.91305 A24 1.86044 -0.00030 0.00049 -0.00367 -0.00317 1.85726 A25 1.94942 -0.00067 -0.00046 -0.00355 -0.00400 1.94542 A26 1.93417 -0.00004 0.00023 -0.00046 -0.00023 1.93394 A27 1.93417 -0.00004 0.00023 -0.00046 -0.00023 1.93394 A28 1.88111 0.00037 -0.00006 0.00221 0.00216 1.88326 A29 1.88111 0.00037 -0.00006 0.00221 0.00216 1.88326 A30 1.88125 0.00006 0.00012 0.00030 0.00042 1.88167 D1 1.04389 0.00001 0.00022 -0.00011 0.00011 1.04400 D2 -3.11474 0.00002 0.00004 0.00092 0.00096 -3.11378 D3 -1.08067 0.00000 0.00041 -0.00114 -0.00074 -1.08140 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.01703 0.00001 -0.00018 0.00103 0.00085 -1.01619 D6 1.01703 -0.00001 0.00018 -0.00103 -0.00085 1.01619 D7 -1.04389 -0.00001 -0.00022 0.00011 -0.00011 -1.04400 D8 1.08067 0.00000 -0.00041 0.00114 0.00074 1.08140 D9 3.11474 -0.00002 -0.00004 -0.00092 -0.00096 3.11378 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01399 0.00007 -0.00038 0.00224 0.00186 -1.01212 D12 1.01399 -0.00007 0.00038 -0.00224 -0.00186 1.01212 D13 1.01272 -0.00005 0.00050 -0.00183 -0.00133 1.01139 D14 3.14032 0.00002 0.00012 0.00041 0.00053 3.14086 D15 -1.11489 -0.00011 0.00088 -0.00408 -0.00319 -1.11808 D16 -1.01272 0.00005 -0.00050 0.00183 0.00133 -1.01139 D17 1.11489 0.00011 -0.00088 0.00408 0.00319 1.11808 D18 -3.14032 -0.00002 -0.00012 -0.00041 -0.00053 -3.14086 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01272 0.00005 -0.00050 0.00183 0.00133 -1.01139 D21 1.01272 -0.00005 0.00050 -0.00183 -0.00133 1.01139 D22 1.01399 -0.00007 0.00038 -0.00224 -0.00186 1.01212 D23 -3.14032 -0.00002 -0.00012 -0.00041 -0.00053 -3.14086 D24 -1.11489 -0.00011 0.00088 -0.00408 -0.00319 -1.11808 D25 -1.01399 0.00007 -0.00038 0.00224 0.00186 -1.01212 D26 1.11489 0.00011 -0.00088 0.00408 0.00319 1.11808 D27 3.14032 0.00002 0.00012 0.00041 0.00053 3.14086 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04389 -0.00001 -0.00022 0.00011 -0.00011 -1.04400 D30 1.04389 0.00001 0.00022 -0.00011 0.00011 1.04400 D31 1.01703 -0.00001 0.00018 -0.00103 -0.00085 1.01619 D32 3.11474 -0.00002 -0.00004 -0.00092 -0.00096 3.11378 D33 -1.08067 0.00000 0.00041 -0.00114 -0.00074 -1.08140 D34 -1.01703 0.00001 -0.00018 0.00103 0.00085 -1.01619 D35 1.08067 0.00000 -0.00041 0.00114 0.00074 1.08140 D36 -3.11474 0.00002 0.00004 0.00092 0.00096 -3.11378 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.008122 0.001800 NO RMS Displacement 0.002895 0.001200 NO Predicted change in Energy=-1.904877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001201 0.000000 0.002121 2 6 0 0.006490 0.000000 1.528418 3 6 0 1.417372 0.000000 2.112040 4 6 0 1.439483 0.000000 3.638707 5 6 0 2.855339 0.000000 4.208789 6 1 0 2.846411 0.000000 5.302839 7 1 0 3.408157 -0.884491 3.876802 8 1 0 3.408157 0.884491 3.876802 9 1 0 0.894605 0.878642 4.006065 10 1 0 0.894605 -0.878642 4.006065 11 1 0 1.961879 -0.879545 1.742292 12 1 0 1.961879 0.879545 1.742292 13 1 0 -0.535933 0.878642 1.899392 14 1 0 -0.535933 -0.878642 1.899392 15 1 0 0.511272 -0.884491 -0.389279 16 1 0 -1.021414 0.000000 -0.393090 17 1 0 0.511272 0.884491 -0.389279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526316 0.000000 3 C 2.542461 1.526827 0.000000 4 C 3.911563 2.550840 1.526827 0.000000 5 C 5.084867 3.911563 2.542461 1.526316 0.000000 6 H 6.017184 4.723495 3.496191 2.179170 1.094087 7 H 5.236335 4.227123 2.803558 2.171334 1.094599 8 H 5.236335 4.227123 2.803558 2.171334 1.094599 9 H 4.195956 2.774796 2.152355 1.097204 2.158145 10 H 4.195956 2.774796 2.152355 1.097204 2.158145 11 H 2.766854 2.154736 1.098545 2.154736 2.766854 12 H 2.766854 2.154736 1.098545 2.154736 2.766854 13 H 2.158145 1.097204 2.152355 2.774796 4.195956 14 H 2.158145 1.097204 2.152355 2.774796 4.195956 15 H 1.094599 2.171334 2.803558 4.227123 5.236335 16 H 1.094087 2.179170 3.496191 4.723495 6.017184 17 H 1.094599 2.171334 2.803558 4.227123 5.236335 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.769594 1.768982 0.000000 9 H 2.502635 3.072994 2.516881 0.000000 10 H 2.502635 2.516881 3.072994 1.757284 0.000000 11 H 3.772730 2.578348 3.124049 3.058589 2.502748 12 H 3.772730 3.124049 2.578348 2.502748 3.058589 13 H 4.878085 4.751277 4.412033 2.546470 3.093955 14 H 4.878085 4.412033 4.751277 3.093955 2.546470 15 H 6.215739 5.156685 5.451669 4.751277 4.412033 16 H 6.885033 6.215739 6.215739 4.878085 4.878085 17 H 6.215739 5.451669 5.156685 4.412033 4.751277 11 12 13 14 15 11 H 0.000000 12 H 1.759090 0.000000 13 H 3.058589 2.502748 0.000000 14 H 2.502748 3.058589 1.757284 0.000000 15 H 2.578348 3.124049 3.072994 2.516881 0.000000 16 H 3.772730 3.772730 2.502635 2.502635 1.769594 17 H 3.124049 2.578348 2.516881 3.072994 1.768982 16 17 16 H 0.000000 17 H 1.769594 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.542434 0.325993 2 6 0 0.000000 1.275420 -0.525076 3 6 0 0.000000 0.000000 0.314272 4 6 0 0.000000 -1.275420 -0.525076 5 6 0 0.000000 -2.542434 0.325993 6 1 0 0.000000 -3.442516 -0.296001 7 1 0 0.884491 -2.578342 0.969836 8 1 0 -0.884491 -2.578342 0.969836 9 1 0 -0.878642 -1.273235 -1.182221 10 1 0 0.878642 -1.273235 -1.182221 11 1 0 0.879545 0.000000 0.972453 12 1 0 -0.879545 0.000000 0.972453 13 1 0 -0.878642 1.273235 -1.182221 14 1 0 0.878642 1.273235 -1.182221 15 1 0 0.884491 2.578342 0.969836 16 1 0 0.000000 3.442516 -0.296001 17 1 0 -0.884491 2.578342 0.969836 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0256998 1.9495893 1.8494708 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.0367597046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.542434 0.325993 2 C 2 1.9255 1.100 0.000000 1.275420 -0.525076 3 C 3 1.9255 1.100 0.000000 0.000000 0.314272 4 C 4 1.9255 1.100 0.000000 -1.275420 -0.525076 5 C 5 1.9255 1.100 0.000000 -2.542434 0.325993 6 H 6 1.4430 1.100 0.000000 -3.442516 -0.296001 7 H 7 1.4430 1.100 0.884491 -2.578342 0.969836 8 H 8 1.4430 1.100 -0.884491 -2.578342 0.969836 9 H 9 1.4430 1.100 -0.878642 -1.273235 -1.182221 10 H 10 1.4430 1.100 0.878642 -1.273235 -1.182221 11 H 11 1.4430 1.100 0.879545 0.000000 0.972453 12 H 12 1.4430 1.100 -0.879545 0.000000 0.972453 13 H 13 1.4430 1.100 -0.878642 1.273235 -1.182221 14 H 14 1.4430 1.100 0.878642 1.273235 -1.182221 15 H 15 1.4430 1.100 0.884491 2.578342 0.969836 16 H 16 1.4430 1.100 0.000000 3.442516 -0.296001 17 H 17 1.4430 1.100 -0.884491 2.578342 0.969836 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.49D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/350786/Gau-14590.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17081372. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 132. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1126 132. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 1132 938. Error on total polarization charges = 0.00872 SCF Done: E(RHF) = -196.332717995 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2584713733D-01 E2= -0.7612426640D-01 alpha-beta T2 = 0.1685438525D+00 E2= -0.5070398578D+00 beta-beta T2 = 0.2584713733D-01 E2= -0.7612426640D-01 ANorm= 0.1104643892D+01 E2 = -0.6592883906D+00 EUMP2 = -0.19699200638549D+03 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17306632. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.65D-03 Max=3.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-03 Max=1.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=2.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-05 Max=3.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.41D-06 Max=8.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.09D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-08 Max=1.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-09 Max=2.50D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.72D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-11 Max=4.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. 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 -0.000116452 0.000000000 -0.000173741 2 6 0.000238985 0.000000000 -0.000113521 3 6 -0.000322794 0.000000000 0.000219194 4 6 0.000193661 0.000000000 -0.000180268 5 6 0.000118542 0.000000000 0.000172322 6 1 0.000027191 0.000000000 0.000084970 7 1 -0.000028909 0.000003594 -0.000034852 8 1 -0.000028909 -0.000003594 -0.000034852 9 1 -0.000046790 0.000030047 0.000021650 10 1 -0.000046790 -0.000030047 0.000021650 11 1 0.000056257 -0.000034127 -0.000038201 12 1 0.000056257 0.000034127 -0.000038201 13 1 -0.000037381 0.000030047 0.000035507 14 1 -0.000037381 -0.000030047 0.000035507 15 1 0.000021733 0.000003594 0.000039725 16 1 -0.000068951 0.000000000 -0.000056613 17 1 0.000021733 -0.000003594 0.000039725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322794 RMS 0.000091794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184703 RMS 0.000055448 Search for a local minimum. Step number 3 out of a maximum of 92 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 DE= -1.83D-05 DEPred=-1.90D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 7.9587D-01 4.7196D-02 Trust test= 9.61D-01 RLast= 1.57D-02 DXMaxT set to 4.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00277 0.00310 0.00310 0.03396 Eigenvalues --- 0.03458 0.03458 0.04332 0.04767 0.04775 Eigenvalues --- 0.05441 0.05441 0.05521 0.05541 0.08290 Eigenvalues --- 0.08325 0.08406 0.12206 0.12206 0.12266 Eigenvalues --- 0.15628 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16403 0.21903 0.21909 0.24802 0.28785 Eigenvalues --- 0.28787 0.29014 0.29322 0.31801 0.31946 Eigenvalues --- 0.31946 0.31946 0.31968 0.31982 0.32068 Eigenvalues --- 0.32100 0.32140 0.32140 0.32140 0.34533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.36677835D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96606 0.03394 Iteration 1 RMS(Cart)= 0.00054128 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 6.31D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 0.00015 0.00003 0.00045 0.00048 2.88480 R2 2.06849 -0.00001 -0.00005 0.00009 0.00004 2.06853 R3 2.06752 0.00008 0.00000 0.00025 0.00026 2.06778 R4 2.06849 -0.00001 -0.00005 0.00009 0.00004 2.06853 R5 2.88529 0.00005 0.00001 0.00016 0.00017 2.88545 R6 2.07342 0.00005 -0.00006 0.00030 0.00024 2.07365 R7 2.07342 0.00005 -0.00006 0.00030 0.00024 2.07365 R8 2.88529 0.00005 0.00001 0.00016 0.00017 2.88545 R9 2.07595 0.00007 -0.00007 0.00036 0.00029 2.07624 R10 2.07595 0.00007 -0.00007 0.00036 0.00029 2.07624 R11 2.88432 0.00015 0.00003 0.00045 0.00048 2.88480 R12 2.07342 0.00005 -0.00006 0.00030 0.00024 2.07365 R13 2.07342 0.00005 -0.00006 0.00030 0.00024 2.07365 R14 2.06752 0.00008 0.00000 0.00025 0.00026 2.06778 R15 2.06849 -0.00001 -0.00005 0.00009 0.00004 2.06853 R16 2.06849 -0.00001 -0.00005 0.00009 0.00004 2.06853 A1 1.93394 -0.00006 0.00001 -0.00045 -0.00044 1.93350 A2 1.94542 0.00007 0.00014 0.00028 0.00041 1.94583 A3 1.93394 -0.00006 0.00001 -0.00045 -0.00044 1.93350 A4 1.88326 0.00001 -0.00007 0.00035 0.00027 1.88354 A5 1.88167 0.00003 -0.00001 -0.00005 -0.00006 1.88161 A6 1.88326 0.00001 -0.00007 0.00035 0.00027 1.88354 A7 1.96806 0.00017 0.00009 0.00068 0.00077 1.96883 A8 1.91305 -0.00004 -0.00006 0.00004 -0.00002 1.91303 A9 1.91305 -0.00004 -0.00006 0.00004 -0.00002 1.91303 A10 1.90454 -0.00005 -0.00003 -0.00012 -0.00016 1.90439 A11 1.90454 -0.00005 -0.00003 -0.00012 -0.00016 1.90439 A12 1.85726 0.00001 0.00011 -0.00060 -0.00049 1.85677 A13 1.97750 0.00018 0.00008 0.00081 0.00089 1.97839 A14 1.90643 -0.00005 -0.00006 -0.00002 -0.00008 1.90635 A15 1.90643 -0.00005 -0.00006 -0.00002 -0.00008 1.90635 A16 1.90643 -0.00005 -0.00006 -0.00002 -0.00008 1.90635 A17 1.90643 -0.00005 -0.00006 -0.00002 -0.00008 1.90635 A18 1.85674 0.00001 0.00016 -0.00084 -0.00068 1.85607 A19 1.96806 0.00017 0.00009 0.00068 0.00077 1.96883 A20 1.90454 -0.00005 -0.00003 -0.00012 -0.00016 1.90439 A21 1.90454 -0.00005 -0.00003 -0.00012 -0.00016 1.90439 A22 1.91305 -0.00004 -0.00006 0.00004 -0.00002 1.91303 A23 1.91305 -0.00004 -0.00006 0.00004 -0.00002 1.91303 A24 1.85726 0.00001 0.00011 -0.00060 -0.00049 1.85677 A25 1.94542 0.00007 0.00014 0.00028 0.00041 1.94583 A26 1.93394 -0.00006 0.00001 -0.00045 -0.00044 1.93350 A27 1.93394 -0.00006 0.00001 -0.00045 -0.00044 1.93350 A28 1.88326 0.00001 -0.00007 0.00035 0.00027 1.88354 A29 1.88326 0.00001 -0.00007 0.00035 0.00027 1.88354 A30 1.88167 0.00003 -0.00001 -0.00005 -0.00006 1.88161 D1 1.04400 -0.00002 0.00000 -0.00032 -0.00032 1.04368 D2 -3.11378 0.00000 -0.00003 0.00001 -0.00002 -3.11380 D3 -1.08140 -0.00004 0.00002 -0.00066 -0.00063 -1.08203 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.01619 0.00002 -0.00003 0.00033 0.00031 -1.01588 D6 1.01619 -0.00002 0.00003 -0.00033 -0.00031 1.01588 D7 -1.04400 0.00002 0.00000 0.00032 0.00032 -1.04368 D8 1.08140 0.00004 -0.00002 0.00066 0.00063 1.08203 D9 3.11378 0.00000 0.00003 -0.00001 0.00002 3.11380 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01212 0.00002 -0.00006 0.00051 0.00045 -1.01168 D12 1.01212 -0.00002 0.00006 -0.00051 -0.00045 1.01168 D13 1.01139 -0.00002 0.00005 -0.00042 -0.00038 1.01101 D14 3.14086 0.00000 -0.00002 0.00009 0.00007 3.14092 D15 -1.11808 -0.00004 0.00011 -0.00094 -0.00083 -1.11891 D16 -1.01139 0.00002 -0.00005 0.00042 0.00038 -1.01101 D17 1.11808 0.00004 -0.00011 0.00094 0.00083 1.11891 D18 -3.14086 0.00000 0.00002 -0.00009 -0.00007 -3.14092 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01139 0.00002 -0.00005 0.00042 0.00038 -1.01101 D21 1.01139 -0.00002 0.00005 -0.00042 -0.00038 1.01101 D22 1.01212 -0.00002 0.00006 -0.00051 -0.00045 1.01168 D23 -3.14086 0.00000 0.00002 -0.00009 -0.00007 -3.14092 D24 -1.11808 -0.00004 0.00011 -0.00094 -0.00083 -1.11891 D25 -1.01212 0.00002 -0.00006 0.00051 0.00045 -1.01168 D26 1.11808 0.00004 -0.00011 0.00094 0.00083 1.11891 D27 3.14086 0.00000 -0.00002 0.00009 0.00007 3.14092 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04400 0.00002 0.00000 0.00032 0.00032 -1.04368 D30 1.04400 -0.00002 0.00000 -0.00032 -0.00032 1.04368 D31 1.01619 -0.00002 0.00003 -0.00033 -0.00031 1.01588 D32 3.11378 0.00000 0.00003 -0.00001 0.00002 3.11380 D33 -1.08140 -0.00004 0.00002 -0.00066 -0.00063 -1.08203 D34 -1.01619 0.00002 -0.00003 0.00033 0.00031 -1.01588 D35 1.08140 0.00004 -0.00002 0.00066 0.00063 1.08203 D36 -3.11378 0.00000 -0.00003 0.00001 -0.00002 -3.11380 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-6.365078D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0002 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0001 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0972 -DE/DX = 0.0001 ! ! R7 R(2,14) 1.0972 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5268 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0985 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.0985 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5263 -DE/DX = 0.0002 ! ! R12 R(4,9) 1.0972 -DE/DX = 0.0001 ! ! R13 R(4,10) 1.0972 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0941 -DE/DX = 0.0001 ! ! R15 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8063 -DE/DX = -0.0001 ! ! A2 A(2,1,16) 111.4642 -DE/DX = 0.0001 ! ! A3 A(2,1,17) 110.8063 -DE/DX = -0.0001 ! ! A4 A(15,1,16) 107.903 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.8117 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7615 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 109.6098 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6098 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1224 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 109.1224 -DE/DX = -0.0001 ! ! A12 A(13,2,14) 106.4133 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3026 -DE/DX = 0.0002 ! ! A14 A(2,3,11) 109.2303 -DE/DX = -0.0001 ! ! A15 A(2,3,12) 109.2303 -DE/DX = -0.0001 ! ! A16 A(4,3,11) 109.2303 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 109.2303 -DE/DX = -0.0001 ! ! A18 A(11,3,12) 106.3836 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7615 -DE/DX = 0.0002 ! ! A20 A(3,4,9) 109.1224 -DE/DX = -0.0001 ! ! A21 A(3,4,10) 109.1224 -DE/DX = -0.0001 ! ! A22 A(5,4,9) 109.6098 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.6098 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.4133 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4642 -DE/DX = 0.0001 ! ! A26 A(4,5,7) 110.8063 -DE/DX = -0.0001 ! ! A27 A(4,5,8) 110.8063 -DE/DX = -0.0001 ! ! A28 A(6,5,7) 107.903 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.903 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8117 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 59.8168 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -178.4065 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) -61.9599 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) -58.2233 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 58.2233 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -59.8168 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) 61.9599 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 178.4065 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.9905 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.9905 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.9482 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.9578 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.0613 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.9482 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.0613 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.9578 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -57.9482 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 57.9482 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.9905 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -179.9578 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -64.0613 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.9905 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 64.0613 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 179.9578 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -59.8168 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 59.8168 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.2233 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.4065 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -61.9599 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.2233 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 61.9599 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -178.4065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001201 0.000000 0.002121 2 6 0 0.006490 0.000000 1.528418 3 6 0 1.417372 0.000000 2.112040 4 6 0 1.439483 0.000000 3.638707 5 6 0 2.855339 0.000000 4.208789 6 1 0 2.846411 0.000000 5.302839 7 1 0 3.408157 -0.884491 3.876802 8 1 0 3.408157 0.884491 3.876802 9 1 0 0.894605 0.878642 4.006065 10 1 0 0.894605 -0.878642 4.006065 11 1 0 1.961879 -0.879545 1.742292 12 1 0 1.961879 0.879545 1.742292 13 1 0 -0.535933 0.878642 1.899392 14 1 0 -0.535933 -0.878642 1.899392 15 1 0 0.511272 -0.884491 -0.389279 16 1 0 -1.021414 0.000000 -0.393090 17 1 0 0.511272 0.884491 -0.389279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526316 0.000000 3 C 2.542461 1.526827 0.000000 4 C 3.911563 2.550840 1.526827 0.000000 5 C 5.084867 3.911563 2.542461 1.526316 0.000000 6 H 6.017184 4.723495 3.496191 2.179170 1.094087 7 H 5.236335 4.227123 2.803558 2.171334 1.094599 8 H 5.236335 4.227123 2.803558 2.171334 1.094599 9 H 4.195956 2.774796 2.152355 1.097204 2.158145 10 H 4.195956 2.774796 2.152355 1.097204 2.158145 11 H 2.766854 2.154736 1.098545 2.154736 2.766854 12 H 2.766854 2.154736 1.098545 2.154736 2.766854 13 H 2.158145 1.097204 2.152355 2.774796 4.195956 14 H 2.158145 1.097204 2.152355 2.774796 4.195956 15 H 1.094599 2.171334 2.803558 4.227123 5.236335 16 H 1.094087 2.179170 3.496191 4.723495 6.017184 17 H 1.094599 2.171334 2.803558 4.227123 5.236335 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.769594 1.768982 0.000000 9 H 2.502635 3.072994 2.516881 0.000000 10 H 2.502635 2.516881 3.072994 1.757284 0.000000 11 H 3.772730 2.578348 3.124049 3.058589 2.502748 12 H 3.772730 3.124049 2.578348 2.502748 3.058589 13 H 4.878085 4.751277 4.412033 2.546470 3.093955 14 H 4.878085 4.412033 4.751277 3.093955 2.546470 15 H 6.215739 5.156685 5.451669 4.751277 4.412033 16 H 6.885033 6.215739 6.215739 4.878085 4.878085 17 H 6.215739 5.451669 5.156685 4.412033 4.751277 11 12 13 14 15 11 H 0.000000 12 H 1.759090 0.000000 13 H 3.058589 2.502748 0.000000 14 H 2.502748 3.058589 1.757284 0.000000 15 H 2.578348 3.124049 3.072994 2.516881 0.000000 16 H 3.772730 3.772730 2.502635 2.502635 1.769594 17 H 3.124049 2.578348 2.516881 3.072994 1.768982 16 17 16 H 0.000000 17 H 1.769594 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.542434 0.325993 2 6 0 0.000000 1.275420 -0.525076 3 6 0 0.000000 0.000000 0.314272 4 6 0 0.000000 -1.275420 -0.525076 5 6 0 0.000000 -2.542434 0.325993 6 1 0 0.000000 -3.442516 -0.296001 7 1 0 0.884491 -2.578342 0.969836 8 1 0 -0.884491 -2.578342 0.969836 9 1 0 -0.878642 -1.273235 -1.182221 10 1 0 0.878642 -1.273235 -1.182221 11 1 0 0.879545 0.000000 0.972453 12 1 0 -0.879545 0.000000 0.972453 13 1 0 -0.878642 1.273235 -1.182221 14 1 0 0.878642 1.273235 -1.182221 15 1 0 0.884491 2.578342 0.969836 16 1 0 0.000000 3.442516 -0.296001 17 1 0 -0.884491 2.578342 0.969836 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0256998 1.9495893 1.8494708 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21469 -11.21463 -11.21218 -11.20981 -11.20981 Alpha occ. eigenvalues -- -1.07832 -1.01316 -0.91710 -0.81778 -0.78224 Alpha occ. eigenvalues -- -0.64455 -0.59615 -0.59117 -0.55200 -0.54595 Alpha occ. eigenvalues -- -0.52473 -0.49299 -0.47446 -0.45985 -0.45658 Alpha occ. eigenvalues -- -0.44537 Alpha virt. eigenvalues -- 0.23178 0.25160 0.27397 0.27989 0.30289 Alpha virt. eigenvalues -- 0.32630 0.32851 0.33197 0.34697 0.35273 Alpha virt. eigenvalues -- 0.35424 0.36506 0.39666 0.42795 0.45340 Alpha virt. eigenvalues -- 0.46208 0.69091 0.71685 0.71799 0.75143 Alpha virt. eigenvalues -- 0.76460 0.80867 0.81733 0.89059 0.92428 Alpha virt. eigenvalues -- 0.95159 0.96964 1.01589 1.05138 1.09583 Alpha virt. eigenvalues -- 1.12303 1.16454 1.16720 1.17240 1.19555 Alpha virt. eigenvalues -- 1.20410 1.20726 1.20960 1.21337 1.22083 Alpha virt. eigenvalues -- 1.22466 1.26187 1.26287 1.34791 1.58485 Alpha virt. eigenvalues -- 1.67982 1.68662 1.73161 1.74541 1.84779 Alpha virt. eigenvalues -- 1.98190 2.09127 2.09229 2.21890 2.22521 Alpha virt. eigenvalues -- 2.26040 2.29395 2.30902 2.32935 2.33648 Alpha virt. eigenvalues -- 2.41480 2.55215 2.56526 2.62558 2.65468 Alpha virt. eigenvalues -- 2.66534 2.74572 2.77425 2.77615 2.92190 Alpha virt. eigenvalues -- 2.93027 3.09785 3.15217 4.55941 4.64546 Alpha virt. eigenvalues -- 4.74935 4.84218 4.97550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105819 0.340177 -0.057658 0.004137 -0.000098 0.000001 2 C 0.340177 5.060532 0.352449 -0.052362 0.004137 -0.000088 3 C -0.057658 0.352449 5.096709 0.352449 -0.057658 0.004427 4 C 0.004137 -0.052362 0.352449 5.060532 0.340177 -0.035877 5 C -0.000098 0.004137 -0.057658 0.340177 5.105819 0.394015 6 H 0.000001 -0.000088 0.004427 -0.035877 0.394015 0.536506 7 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 8 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 9 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 10 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 11 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 12 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 13 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 14 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 15 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 16 H 0.394015 -0.035877 0.004427 -0.000088 0.000001 0.000000 17 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 -0.000061 -0.000061 -0.002890 -0.002890 2 C -0.000066 -0.000066 -0.003148 -0.003148 -0.041560 -0.041560 3 C -0.003755 -0.003755 -0.043341 -0.043341 0.395894 0.395894 4 C -0.038574 -0.038574 0.399553 0.399553 -0.041560 -0.041560 5 C 0.391324 0.391324 -0.039964 -0.039964 -0.002890 -0.002890 6 H -0.027567 -0.027567 -0.002532 -0.002532 -0.000058 -0.000058 7 H 0.546666 -0.029153 0.004210 -0.002922 0.002574 0.000160 8 H -0.029153 0.546666 -0.002922 0.004210 0.000160 0.002574 9 H 0.004210 -0.002922 0.562500 -0.032065 0.004541 -0.003030 10 H -0.002922 0.004210 -0.032065 0.562500 -0.003030 0.004541 11 H 0.002574 0.000160 0.004541 -0.003030 0.565483 -0.032081 12 H 0.000160 0.002574 -0.003030 0.004541 -0.032081 0.565483 13 H -0.000001 0.000013 0.002478 0.000209 0.004541 -0.003030 14 H 0.000013 -0.000001 0.000209 0.002478 -0.003030 0.004541 15 H -0.000001 0.000000 -0.000001 0.000013 0.002574 0.000160 16 H 0.000000 0.000000 0.000001 0.000001 -0.000058 -0.000058 17 H 0.000000 -0.000001 0.000013 -0.000001 0.000160 0.002574 13 14 15 16 17 1 C -0.039964 -0.039964 0.391324 0.394015 0.391324 2 C 0.399553 0.399553 -0.038574 -0.035877 -0.038574 3 C -0.043341 -0.043341 -0.003755 0.004427 -0.003755 4 C -0.003148 -0.003148 -0.000066 -0.000088 -0.000066 5 C -0.000061 -0.000061 -0.000001 0.000001 -0.000001 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000001 0.000013 -0.000001 0.000000 0.000000 8 H 0.000013 -0.000001 0.000000 0.000000 -0.000001 9 H 0.002478 0.000209 -0.000001 0.000001 0.000013 10 H 0.000209 0.002478 0.000013 0.000001 -0.000001 11 H 0.004541 -0.003030 0.002574 -0.000058 0.000160 12 H -0.003030 0.004541 0.000160 -0.000058 0.002574 13 H 0.562500 -0.032065 0.004210 -0.002532 -0.002922 14 H -0.032065 0.562500 -0.002922 -0.002532 0.004210 15 H 0.004210 -0.002922 0.546666 -0.027567 -0.029153 16 H -0.002532 -0.002532 -0.027567 0.536506 -0.027567 17 H -0.002922 0.004210 -0.029153 -0.027567 0.546666 Mulliken charges: 1 1 C -0.483211 2 C -0.301378 3 C -0.298548 4 C -0.301378 5 C -0.483211 6 H 0.161328 7 H 0.157093 8 H 0.157093 9 H 0.153560 10 H 0.153560 11 H 0.151228 12 H 0.151228 13 H 0.153560 14 H 0.153560 15 H 0.157093 16 H 0.161328 17 H 0.157093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007696 2 C 0.005742 3 C 0.003909 4 C 0.005742 5 C -0.007696 Electronic spatial extent (au): = 715.9544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0714 Tot= 0.0714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6914 YY= -36.5157 ZZ= -35.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9509 YY= -0.8734 ZZ= -0.0775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1412 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4728 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5562 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.3791 YYYY= -825.3286 ZZZZ= -120.6044 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.8496 XXZZ= -28.5756 YYZZ= -155.9191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.850367597046D+02 E-N=-8.259347982296D+02 KE= 1.961352095144D+02 Symmetry A1 KE= 1.102139767551D+02 Symmetry A2 KE= 3.932421004702D+00 Symmetry B1 KE= 5.709772650640D+00 Symmetry B2 KE= 7.627903910396D+01 B after Tr= -0.000293 0.000000 0.000199 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52631623 B2=1.52682727 B3=1.52682727 B4=1.52631623 B5=1.09408669 B6=1.09459902 B7=1.09459902 B8=1.09720414 B9=1.09720414 B10=1.09854508 B11=1.09854508 B12=1.09720414 B13=1.09720414 B14=1.09459902 B15=1.09408669 B16=1.09459902 A1=112.76152937 A2=113.30256318 A3=112.76152937 A4=111.46417313 A5=110.80632299 A6=110.80632299 A7=109.12235788 A8=109.12235788 A9=109.2303164 A10=109.2303164 A11=109.60983067 A12=109.60983067 A13=110.80632299 A14=111.46417313 A15=110.80632299 D1=180. D2=180. D3=180. D4=-59.81679057 D5=59.81679057 D6=-57.94820773 D7=57.94820773 D8=-57.9904546 D9=57.9904546 D10=121.77667091 D11=-121.77667091 D12=59.81679057 D13=180. D14=-59.81679057 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C5H12\ZDANOVSKAIA\21-Mar-20 19\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\Pentane\\0,1\C,-0.0012014565,0.,0.0021212216\C,0.0064903349,0.,1. 528418069\C,1.417372129,0.,2.1120395765\C,1.4394833124,0.,3.6387067297 \C,2.8553391033,0.,4.2087888374\H,2.846410528,0.,5.3028390997\H,3.4081 571477,-0.8844909161,3.8768023332\H,3.4081571477,0.8844909161,3.876802 3332\H,0.8946047178,0.8786420266,4.0060654534\H,0.8946047178,-0.878642 0266,4.0060654534\H,1.9618792322,-0.87954521,1.7422916508\H,1.96187923 22,0.87954521,1.7422916508\H,-0.5359330197,0.8786420266,1.8993924874\H ,-0.5359330197,-0.8786420266,1.8993924874\H,0.5112716728,-0.8844909161 ,-0.3892789839\H,-1.0214140746,0.,-0.3930900002\H,0.5112716728,0.88449 09161,-0.3892789839\\Version=EM64L-G09RevD.01\State=1-A1\HF=-196.33271 8\MP2=-196.9920064\RMSD=3.645e-09\RMSF=9.179e-05\Dipole=-0.0177355,0., 0.0120433\PG=C02V [C2(C1),SGV(C4H2),SGV'(H2),X(H8)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 18.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:06:23 2019. 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=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=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-13362/350786/Gau-14590.chk" ------- Pentane ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0012014565,0.,0.0021212216 C,0,0.0064903348,0.,1.528418069 C,0,1.417372129,0.,2.1120395766 C,0,1.4394833124,0.,3.6387067297 C,0,2.8553391033,0.,4.2087888374 H,0,2.846410528,0.,5.3028390998 H,0,3.4081571476,-0.8844909161,3.8768023332 H,0,3.4081571476,0.8844909161,3.8768023332 H,0,0.8946047178,0.8786420266,4.0060654534 H,0,0.8946047178,-0.8786420266,4.0060654534 H,0,1.9618792321,-0.87954521,1.7422916508 H,0,1.9618792321,0.87954521,1.7422916508 H,0,-0.5359330197,0.8786420266,1.8993924875 H,0,-0.5359330197,-0.8786420266,1.8993924875 H,0,0.5112716728,-0.8844909161,-0.3892789839 H,0,-1.0214140747,0.,-0.3930900001 H,0,0.5112716728,0.8844909161,-0.3892789839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5268 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0972 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5268 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5263 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0972 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.8063 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.4642 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.8063 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.903 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.8117 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.903 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7615 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.6098 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.6098 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.1224 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.1224 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.4133 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3026 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.2303 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.2303 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.2303 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.2303 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.3836 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7615 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.1224 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.1224 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.6098 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.6098 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.4133 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4642 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.8063 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.8063 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.903 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.903 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.8117 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 59.8168 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -178.4065 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) -61.9599 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) -58.2233 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 58.2233 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -59.8168 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) 61.9599 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) 178.4065 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -57.9905 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.9905 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 57.9482 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 179.9578 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -64.0613 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.9482 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 64.0613 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -179.9578 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -57.9482 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 57.9482 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 57.9905 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) -179.9578 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -64.0613 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -57.9905 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 64.0613 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) 179.9578 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -59.8168 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 59.8168 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 58.2233 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 178.4065 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -61.9599 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -58.2233 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 61.9599 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -178.4065 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 -0.001201 0.000000 0.002121 2 6 0 0.006490 0.000000 1.528418 3 6 0 1.417372 0.000000 2.112040 4 6 0 1.439483 0.000000 3.638707 5 6 0 2.855339 0.000000 4.208789 6 1 0 2.846411 0.000000 5.302839 7 1 0 3.408157 -0.884491 3.876802 8 1 0 3.408157 0.884491 3.876802 9 1 0 0.894605 0.878642 4.006065 10 1 0 0.894605 -0.878642 4.006065 11 1 0 1.961879 -0.879545 1.742292 12 1 0 1.961879 0.879545 1.742292 13 1 0 -0.535933 0.878642 1.899392 14 1 0 -0.535933 -0.878642 1.899392 15 1 0 0.511272 -0.884491 -0.389279 16 1 0 -1.021414 0.000000 -0.393090 17 1 0 0.511272 0.884491 -0.389279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526316 0.000000 3 C 2.542461 1.526827 0.000000 4 C 3.911563 2.550840 1.526827 0.000000 5 C 5.084867 3.911563 2.542461 1.526316 0.000000 6 H 6.017184 4.723495 3.496191 2.179170 1.094087 7 H 5.236335 4.227123 2.803558 2.171334 1.094599 8 H 5.236335 4.227123 2.803558 2.171334 1.094599 9 H 4.195956 2.774796 2.152355 1.097204 2.158145 10 H 4.195956 2.774796 2.152355 1.097204 2.158145 11 H 2.766854 2.154736 1.098545 2.154736 2.766854 12 H 2.766854 2.154736 1.098545 2.154736 2.766854 13 H 2.158145 1.097204 2.152355 2.774796 4.195956 14 H 2.158145 1.097204 2.152355 2.774796 4.195956 15 H 1.094599 2.171334 2.803558 4.227123 5.236335 16 H 1.094087 2.179170 3.496191 4.723495 6.017184 17 H 1.094599 2.171334 2.803558 4.227123 5.236335 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.769594 1.768982 0.000000 9 H 2.502635 3.072994 2.516881 0.000000 10 H 2.502635 2.516881 3.072994 1.757284 0.000000 11 H 3.772730 2.578348 3.124049 3.058589 2.502748 12 H 3.772730 3.124049 2.578348 2.502748 3.058589 13 H 4.878085 4.751277 4.412033 2.546470 3.093955 14 H 4.878085 4.412033 4.751277 3.093955 2.546470 15 H 6.215739 5.156685 5.451669 4.751277 4.412033 16 H 6.885033 6.215739 6.215739 4.878085 4.878085 17 H 6.215739 5.451669 5.156685 4.412033 4.751277 11 12 13 14 15 11 H 0.000000 12 H 1.759090 0.000000 13 H 3.058589 2.502748 0.000000 14 H 2.502748 3.058589 1.757284 0.000000 15 H 2.578348 3.124049 3.072994 2.516881 0.000000 16 H 3.772730 3.772730 2.502635 2.502635 1.769594 17 H 3.124049 2.578348 2.516881 3.072994 1.768982 16 17 16 H 0.000000 17 H 1.769594 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.542434 0.325993 2 6 0 0.000000 1.275420 -0.525076 3 6 0 0.000000 0.000000 0.314272 4 6 0 0.000000 -1.275420 -0.525076 5 6 0 0.000000 -2.542434 0.325993 6 1 0 0.000000 -3.442516 -0.296001 7 1 0 0.884491 -2.578342 0.969836 8 1 0 -0.884491 -2.578342 0.969836 9 1 0 -0.878642 -1.273235 -1.182221 10 1 0 0.878642 -1.273235 -1.182221 11 1 0 0.879545 0.000000 0.972453 12 1 0 -0.879545 0.000000 0.972453 13 1 0 -0.878642 1.273235 -1.182221 14 1 0 0.878642 1.273235 -1.182221 15 1 0 0.884491 2.578342 0.969836 16 1 0 0.000000 3.442516 -0.296001 17 1 0 -0.884491 2.578342 0.969836 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0256998 1.9495893 1.8494708 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.0367597046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.542434 0.325993 2 C 2 1.9255 1.100 0.000000 1.275420 -0.525076 3 C 3 1.9255 1.100 0.000000 0.000000 0.314272 4 C 4 1.9255 1.100 0.000000 -1.275420 -0.525076 5 C 5 1.9255 1.100 0.000000 -2.542434 0.325993 6 H 6 1.4430 1.100 0.000000 -3.442516 -0.296001 7 H 7 1.4430 1.100 0.884491 -2.578342 0.969836 8 H 8 1.4430 1.100 -0.884491 -2.578342 0.969836 9 H 9 1.4430 1.100 -0.878642 -1.273235 -1.182221 10 H 10 1.4430 1.100 0.878642 -1.273235 -1.182221 11 H 11 1.4430 1.100 0.879545 0.000000 0.972453 12 H 12 1.4430 1.100 -0.879545 0.000000 0.972453 13 H 13 1.4430 1.100 -0.878642 1.273235 -1.182221 14 H 14 1.4430 1.100 0.878642 1.273235 -1.182221 15 H 15 1.4430 1.100 0.884491 2.578342 0.969836 16 H 16 1.4430 1.100 0.000000 3.442516 -0.296001 17 H 17 1.4430 1.100 -0.884491 2.578342 0.969836 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.49D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/350786/Gau-14590.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=17081372. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 6.41D-15 for 920 747. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 311. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-13 for 1132 938. Error on total polarization charges = 0.00872 SCF Done: E(RHF) = -196.332717995 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 3313674 words. Estimated scratch disk usage= 13717440 words. Actual scratch disk usage= 12957120 words. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2584713734D-01 E2= -0.7612426643D-01 alpha-beta T2 = 0.1685438526D+00 E2= -0.5070398579D+00 beta-beta T2 = 0.2584713734D-01 E2= -0.7612426643D-01 ANorm= 0.1104643892D+01 E2 = -0.6592883908D+00 EUMP2 = -0.19699200638573D+03 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17306632. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 54. 51 vectors produced by pass 0 Test12= 3.03D-15 1.85D-09 XBig12= 1.28D+01 1.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.03D-15 1.85D-09 XBig12= 1.81D-01 9.87D-02. 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 1.31D-03 8.33D-03. 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 8.07D-06 7.85D-04. 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 4.37D-08 9.41D-05. 51 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 1.59D-10 2.90D-06. 18 vectors produced by pass 6 Test12= 3.03D-15 1.85D-09 XBig12= 4.97D-13 1.85D-07. 3 vectors produced by pass 7 Test12= 3.03D-15 1.85D-09 XBig12= 2.48D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 327 with 54 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 = 5366088 In DefCFB: NBatch= 1 ICI= 21 ICA= 78 LFMax= 16 Large arrays: LIAPS= 64216152 LIARS= 17027010 words. Semi-Direct transformation. ModeAB= 4 MOrb= 21 LenV= 33182170 LASXX= 8598723 LTotXX= 8598723 LenRXX= 17471895 LTotAB= 8873172 MaxLAS= 4523904 LenRXY= 0 NonZer= 26070618 LenScr= 39873024 LnRSAI= 4523904 LnScr1= 7536640 LExtra= 0 Total= 69405463 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 21. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2584713734D-01 E2= -0.7612426643D-01 alpha-beta T2 = 0.1685438526D+00 E2= -0.5070398579D+00 beta-beta T2 = 0.2584713734D-01 E2= -0.7612426643D-01 ANorm= 0.1562202373D+01 E2 = -0.6592883908D+00 EUMP2 = -0.19699200638573D+03 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=3.65D-03 Max=3.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.26D-03 Max=1.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=2.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-05 Max=3.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.41D-06 Max=8.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.09D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-08 Max=1.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-09 Max=2.50D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.72D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-11 Max=4.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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. R2 and R3 integrals will be kept in memory, NReq= 25327450. DD1Dir will call FoFMem 1 times, MxPair= 462 NAB= 231 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21469 -11.21463 -11.21218 -11.20981 -11.20981 Alpha occ. eigenvalues -- -1.07832 -1.01316 -0.91710 -0.81778 -0.78224 Alpha occ. eigenvalues -- -0.64455 -0.59615 -0.59117 -0.55200 -0.54595 Alpha occ. eigenvalues -- -0.52473 -0.49299 -0.47446 -0.45985 -0.45658 Alpha occ. eigenvalues -- -0.44537 Alpha virt. eigenvalues -- 0.23178 0.25160 0.27397 0.27989 0.30289 Alpha virt. eigenvalues -- 0.32630 0.32851 0.33197 0.34697 0.35273 Alpha virt. eigenvalues -- 0.35424 0.36506 0.39666 0.42795 0.45340 Alpha virt. eigenvalues -- 0.46208 0.69091 0.71685 0.71799 0.75143 Alpha virt. eigenvalues -- 0.76460 0.80867 0.81733 0.89059 0.92428 Alpha virt. eigenvalues -- 0.95159 0.96964 1.01589 1.05138 1.09583 Alpha virt. eigenvalues -- 1.12303 1.16454 1.16720 1.17240 1.19555 Alpha virt. eigenvalues -- 1.20410 1.20726 1.20960 1.21337 1.22083 Alpha virt. eigenvalues -- 1.22466 1.26187 1.26287 1.34791 1.58485 Alpha virt. eigenvalues -- 1.67982 1.68662 1.73161 1.74541 1.84779 Alpha virt. eigenvalues -- 1.98190 2.09127 2.09229 2.21890 2.22521 Alpha virt. eigenvalues -- 2.26040 2.29395 2.30902 2.32935 2.33648 Alpha virt. eigenvalues -- 2.41480 2.55215 2.56526 2.62558 2.65468 Alpha virt. eigenvalues -- 2.66534 2.74572 2.77425 2.77615 2.92190 Alpha virt. eigenvalues -- 2.93027 3.09785 3.15217 4.55941 4.64546 Alpha virt. eigenvalues -- 4.74935 4.84218 4.97550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105819 0.340177 -0.057658 0.004137 -0.000098 0.000001 2 C 0.340177 5.060532 0.352449 -0.052362 0.004137 -0.000088 3 C -0.057658 0.352449 5.096709 0.352449 -0.057658 0.004427 4 C 0.004137 -0.052362 0.352449 5.060532 0.340177 -0.035877 5 C -0.000098 0.004137 -0.057658 0.340177 5.105819 0.394015 6 H 0.000001 -0.000088 0.004427 -0.035877 0.394015 0.536506 7 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 8 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 9 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 10 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 11 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 12 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 13 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 14 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 15 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 16 H 0.394015 -0.035877 0.004427 -0.000088 0.000001 0.000000 17 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 -0.000061 -0.000061 -0.002890 -0.002890 2 C -0.000066 -0.000066 -0.003148 -0.003148 -0.041560 -0.041560 3 C -0.003755 -0.003755 -0.043341 -0.043341 0.395894 0.395894 4 C -0.038574 -0.038574 0.399553 0.399553 -0.041560 -0.041560 5 C 0.391324 0.391324 -0.039964 -0.039964 -0.002890 -0.002890 6 H -0.027567 -0.027567 -0.002532 -0.002532 -0.000058 -0.000058 7 H 0.546666 -0.029153 0.004210 -0.002922 0.002574 0.000160 8 H -0.029153 0.546666 -0.002922 0.004210 0.000160 0.002574 9 H 0.004210 -0.002922 0.562500 -0.032065 0.004541 -0.003030 10 H -0.002922 0.004210 -0.032065 0.562500 -0.003030 0.004541 11 H 0.002574 0.000160 0.004541 -0.003030 0.565483 -0.032081 12 H 0.000160 0.002574 -0.003030 0.004541 -0.032081 0.565483 13 H -0.000001 0.000013 0.002478 0.000209 0.004541 -0.003030 14 H 0.000013 -0.000001 0.000209 0.002478 -0.003030 0.004541 15 H -0.000001 0.000000 -0.000001 0.000013 0.002574 0.000160 16 H 0.000000 0.000000 0.000001 0.000001 -0.000058 -0.000058 17 H 0.000000 -0.000001 0.000013 -0.000001 0.000160 0.002574 13 14 15 16 17 1 C -0.039964 -0.039964 0.391324 0.394015 0.391324 2 C 0.399553 0.399553 -0.038574 -0.035877 -0.038574 3 C -0.043341 -0.043341 -0.003755 0.004427 -0.003755 4 C -0.003148 -0.003148 -0.000066 -0.000088 -0.000066 5 C -0.000061 -0.000061 -0.000001 0.000001 -0.000001 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000001 0.000013 -0.000001 0.000000 0.000000 8 H 0.000013 -0.000001 0.000000 0.000000 -0.000001 9 H 0.002478 0.000209 -0.000001 0.000001 0.000013 10 H 0.000209 0.002478 0.000013 0.000001 -0.000001 11 H 0.004541 -0.003030 0.002574 -0.000058 0.000160 12 H -0.003030 0.004541 0.000160 -0.000058 0.002574 13 H 0.562500 -0.032065 0.004210 -0.002532 -0.002922 14 H -0.032065 0.562500 -0.002922 -0.002532 0.004210 15 H 0.004210 -0.002922 0.546666 -0.027567 -0.029153 16 H -0.002532 -0.002532 -0.027567 0.536506 -0.027567 17 H -0.002922 0.004210 -0.029153 -0.027567 0.546666 Mulliken charges: 1 1 C -0.483211 2 C -0.301378 3 C -0.298548 4 C -0.301378 5 C -0.483211 6 H 0.161328 7 H 0.157093 8 H 0.157093 9 H 0.153560 10 H 0.153560 11 H 0.151228 12 H 0.151228 13 H 0.153560 14 H 0.153560 15 H 0.157093 16 H 0.161328 17 H 0.157093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007696 2 C 0.005742 3 C 0.003909 4 C 0.005742 5 C -0.007696 APT charges: 1 1 C 0.076213 2 C 0.136739 3 C 0.110166 4 C 0.136739 5 C 0.076213 6 H -0.038735 7 H -0.028394 8 H -0.028394 9 H -0.057446 10 H -0.057446 11 H -0.057622 12 H -0.057622 13 H -0.057446 14 H -0.057446 15 H -0.028394 16 H -0.038735 17 H -0.028394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019309 2 C 0.021848 3 C -0.005079 4 C 0.021848 5 C -0.019309 Electronic spatial extent (au): = 715.9544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0714 Tot= 0.0714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6914 YY= -36.5157 ZZ= -35.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9509 YY= -0.8734 ZZ= -0.0775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1412 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4728 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5562 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.3791 YYYY= -825.3286 ZZZZ= -120.6044 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.8496 XXZZ= -28.5756 YYZZ= -155.9191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.850367597046D+02 E-N=-8.259347982624D+02 KE= 1.961352095253D+02 Symmetry A1 KE= 1.102139767393D+02 Symmetry A2 KE= 3.932421017969D+00 Symmetry B1 KE= 5.709772656194D+00 Symmetry B2 KE= 7.627903911180D+01 Exact polarizability: 64.165 0.000 69.993 0.000 0.000 63.741 Approx polarizability: 46.396 0.000 43.117 0.000 0.000 44.786 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2660 -10.6946 -9.0730 -0.0009 -0.0009 -0.0007 Low frequencies --- 109.9629 116.1134 182.3752 Diagonal vibrational polarizability: 1.3663900 0.5716430 0.9238126 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 A2 B1 A1 Frequencies -- 109.9626 116.1123 182.3752 Red. masses -- 1.5265 2.3008 2.5291 Frc consts -- 0.0109 0.0183 0.0496 IR Inten -- 0.0000 0.0003 0.0548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.16 0.00 0.00 0.00 -0.11 0.16 2 6 0.14 0.00 0.00 0.04 0.00 0.00 0.00 0.06 -0.09 3 6 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 -0.20 4 6 -0.14 0.00 0.00 0.04 0.00 0.00 0.00 -0.06 -0.09 5 6 0.07 0.00 0.00 -0.16 0.00 0.00 0.00 0.11 0.16 6 1 -0.13 0.00 0.00 -0.33 0.00 0.00 0.00 -0.04 0.37 7 1 0.25 -0.02 -0.25 -0.15 -0.16 -0.01 0.00 0.26 0.17 8 1 0.25 0.02 0.25 -0.15 0.16 0.01 0.00 0.26 0.17 9 1 -0.27 -0.02 0.18 0.02 0.14 0.03 0.00 -0.16 -0.09 10 1 -0.27 0.02 -0.18 0.02 -0.14 -0.03 0.00 -0.16 -0.09 11 1 0.00 -0.09 0.00 0.40 0.00 -0.19 -0.01 0.00 -0.19 12 1 0.00 0.09 0.00 0.40 0.00 0.19 0.01 0.00 -0.19 13 1 0.27 -0.02 -0.18 0.02 -0.14 0.03 0.00 0.16 -0.09 14 1 0.27 0.02 0.18 0.02 0.14 -0.03 0.00 0.16 -0.09 15 1 -0.25 -0.02 0.25 -0.15 0.16 -0.01 0.00 -0.26 0.17 16 1 0.13 0.00 0.00 -0.33 0.00 0.00 0.00 0.04 0.37 17 1 -0.25 0.02 -0.25 -0.15 -0.16 0.01 0.00 -0.26 0.17 4 5 6 B1 A2 B2 Frequencies -- 254.0362 262.8170 406.2879 Red. masses -- 1.0777 1.1559 2.3443 Frc consts -- 0.0410 0.0470 0.2280 IR Inten -- 0.0001 0.0000 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.11 -0.03 2 6 -0.04 0.00 0.00 0.08 0.00 0.00 0.00 -0.05 0.18 3 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 4 6 -0.04 0.00 0.00 -0.08 0.00 0.00 0.00 -0.05 -0.18 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.11 0.03 6 1 0.40 0.00 0.00 0.42 0.00 0.00 0.00 -0.07 0.30 7 1 -0.17 0.21 0.26 -0.14 0.24 0.23 -0.01 0.31 0.05 8 1 -0.17 -0.21 -0.26 -0.14 -0.24 -0.23 0.01 0.31 0.05 9 1 -0.08 0.01 0.06 -0.13 -0.01 0.07 -0.01 -0.05 -0.16 10 1 -0.08 -0.01 -0.06 -0.13 0.01 -0.07 0.01 -0.05 -0.16 11 1 0.15 0.00 -0.13 0.00 -0.06 0.00 0.00 -0.31 0.00 12 1 0.15 0.00 0.13 0.00 0.06 0.00 0.00 -0.31 0.00 13 1 -0.08 -0.01 0.06 0.13 -0.01 -0.07 0.01 -0.05 0.16 14 1 -0.08 0.01 -0.06 0.13 0.01 0.07 -0.01 -0.05 0.16 15 1 -0.17 -0.21 0.26 0.14 0.24 -0.23 0.01 0.31 -0.05 16 1 0.40 0.00 0.00 -0.42 0.00 0.00 0.00 -0.07 -0.30 17 1 -0.17 0.21 -0.26 0.14 -0.24 0.23 -0.01 0.31 -0.05 7 8 9 A1 B1 A2 Frequencies -- 408.7213 747.0097 786.2974 Red. masses -- 3.3435 1.0628 1.1082 Frc consts -- 0.3291 0.3494 0.4037 IR Inten -- 0.0108 9.0804 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.05 0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.19 0.02 0.04 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 -0.12 0.05 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.19 0.02 0.04 0.00 0.00 0.06 0.00 0.00 5 6 0.00 -0.25 0.05 0.01 0.00 0.00 0.02 0.00 0.00 6 1 0.00 -0.19 -0.03 -0.04 0.00 0.00 -0.11 0.00 0.00 7 1 0.00 -0.30 0.04 -0.07 -0.09 0.10 -0.11 -0.19 0.17 8 1 0.00 -0.30 0.04 -0.07 0.09 -0.10 -0.11 0.19 -0.17 9 1 0.00 -0.28 0.01 -0.19 0.05 0.30 -0.19 -0.04 0.34 10 1 0.00 -0.28 0.01 -0.19 -0.05 -0.30 -0.19 0.04 -0.34 11 1 -0.01 0.00 -0.11 -0.24 0.00 0.38 0.00 0.17 0.00 12 1 0.01 0.00 -0.11 -0.24 0.00 -0.38 0.00 -0.17 0.00 13 1 0.00 0.28 0.01 -0.19 -0.05 0.30 0.19 -0.04 -0.34 14 1 0.00 0.28 0.01 -0.19 0.05 -0.30 0.19 0.04 0.34 15 1 0.00 0.30 0.04 -0.07 0.09 0.10 0.11 -0.19 -0.17 16 1 0.00 0.19 -0.03 -0.04 0.00 0.00 0.11 0.00 0.00 17 1 0.00 0.30 0.04 -0.07 -0.09 -0.10 0.11 0.19 0.17 10 11 12 B1 A1 B2 Frequencies -- 892.6121 904.3972 961.8156 Red. masses -- 1.1488 1.6927 1.9127 Frc consts -- 0.5393 0.8157 1.0425 IR Inten -- 2.5228 2.4367 4.5376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.08 0.03 0.00 0.14 0.01 2 6 -0.03 0.00 0.00 0.00 -0.03 0.09 0.00 -0.03 -0.09 3 6 0.09 0.00 0.00 0.00 0.00 -0.17 0.00 -0.15 0.00 4 6 -0.03 0.00 0.00 0.00 0.03 0.09 0.00 -0.03 0.09 5 6 -0.04 0.00 0.00 0.00 0.08 0.03 0.00 0.14 -0.01 6 1 0.16 0.00 0.00 0.00 0.38 -0.40 0.00 0.39 -0.37 7 1 0.11 0.25 -0.19 0.03 -0.22 -0.03 0.03 -0.10 -0.07 8 1 0.11 -0.25 0.19 -0.03 -0.22 -0.03 -0.03 -0.10 -0.07 9 1 0.05 0.25 -0.10 0.01 -0.13 0.08 0.00 -0.16 0.10 10 1 0.05 -0.25 0.10 -0.01 -0.13 0.08 0.00 -0.16 0.10 11 1 -0.13 0.00 0.29 -0.01 0.00 -0.15 0.00 -0.26 0.00 12 1 -0.13 0.00 -0.29 0.01 0.00 -0.15 0.00 -0.26 0.00 13 1 0.05 -0.25 -0.10 0.01 0.13 0.08 0.00 -0.16 -0.10 14 1 0.05 0.25 0.10 -0.01 0.13 0.08 0.00 -0.16 -0.10 15 1 0.11 -0.25 -0.19 0.03 0.22 -0.03 -0.03 -0.10 0.07 16 1 0.16 0.00 0.00 0.00 -0.38 -0.40 0.00 0.39 0.37 17 1 0.11 0.25 0.19 -0.03 0.22 -0.03 0.03 -0.10 0.07 13 14 15 A2 B2 A1 Frequencies -- 1020.9775 1078.5901 1092.5049 Red. masses -- 1.1136 1.9355 2.7271 Frc consts -- 0.6839 1.3266 1.9178 IR Inten -- 0.0000 3.7016 0.5763 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.04 0.13 0.00 0.12 0.11 2 6 -0.05 0.00 0.00 0.00 -0.09 -0.12 0.00 -0.20 -0.05 3 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.12 4 6 0.05 0.00 0.00 0.00 -0.09 0.12 0.00 0.20 -0.05 5 6 -0.05 0.00 0.00 0.00 0.04 -0.13 0.00 -0.12 0.11 6 1 0.13 0.00 0.00 0.00 -0.20 0.22 0.00 -0.09 0.07 7 1 0.07 0.20 -0.16 -0.03 0.36 -0.07 -0.01 -0.21 0.12 8 1 0.07 -0.20 0.16 0.03 0.36 -0.07 0.01 -0.21 0.12 9 1 -0.04 0.29 0.12 0.00 0.09 0.12 0.00 0.36 -0.06 10 1 -0.04 -0.29 -0.12 0.00 0.09 0.12 0.00 0.36 -0.06 11 1 0.00 0.37 0.00 0.00 0.23 0.00 0.01 0.00 -0.15 12 1 0.00 -0.37 0.00 0.00 0.23 0.00 -0.01 0.00 -0.15 13 1 0.04 0.29 -0.12 0.00 0.09 -0.12 0.00 -0.36 -0.06 14 1 0.04 -0.29 0.12 0.00 0.09 -0.12 0.00 -0.36 -0.06 15 1 -0.07 0.20 0.16 0.03 0.36 0.07 -0.01 0.21 0.12 16 1 -0.13 0.00 0.00 0.00 -0.20 -0.22 0.00 0.09 0.07 17 1 -0.07 -0.20 -0.16 -0.03 0.36 0.07 0.01 0.21 0.12 16 17 18 B2 A1 B1 Frequencies -- 1121.5121 1200.8961 1253.2266 Red. masses -- 1.9236 2.2834 1.8118 Frc consts -- 1.4255 1.9402 1.6766 IR Inten -- 1.0056 1.8412 0.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.00 -0.04 0.10 -0.09 0.00 0.00 2 6 0.00 -0.12 0.06 0.00 0.01 -0.17 0.14 0.00 0.00 3 6 0.00 0.19 0.00 0.00 0.00 0.19 -0.14 0.00 0.00 4 6 0.00 -0.12 -0.06 0.00 -0.01 -0.17 0.14 0.00 0.00 5 6 0.00 0.05 -0.03 0.00 0.04 0.10 -0.09 0.00 0.00 6 1 0.00 0.11 -0.11 0.00 0.26 -0.24 0.16 0.00 0.00 7 1 0.02 0.00 -0.06 0.05 -0.30 0.02 0.07 0.20 -0.20 8 1 -0.02 0.00 -0.06 -0.05 -0.30 0.02 0.07 -0.20 0.20 9 1 0.00 -0.39 -0.07 -0.01 -0.15 -0.16 -0.08 0.01 0.29 10 1 0.00 -0.39 -0.07 0.01 -0.15 -0.16 -0.08 -0.01 -0.29 11 1 0.00 0.34 0.00 0.01 0.00 0.18 0.08 0.00 -0.28 12 1 0.00 0.34 0.00 -0.01 0.00 0.18 0.08 0.00 0.28 13 1 0.00 -0.39 0.07 -0.01 0.15 -0.16 -0.08 -0.01 0.29 14 1 0.00 -0.39 0.07 0.01 0.15 -0.16 -0.08 0.01 -0.29 15 1 -0.02 0.00 0.06 0.05 0.30 0.02 0.07 -0.20 -0.20 16 1 0.00 0.11 0.11 0.00 -0.26 -0.24 0.16 0.00 0.00 17 1 0.02 0.00 0.06 -0.05 0.30 0.02 0.07 0.20 0.20 19 20 21 A2 B2 B1 Frequencies -- 1310.4196 1323.2805 1362.8353 Red. masses -- 1.3312 1.3209 1.1546 Frc consts -- 1.3469 1.3627 1.2635 IR Inten -- 0.0000 1.9655 0.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 -0.03 0.05 0.05 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 0.07 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.10 0.00 -0.09 0.00 0.00 4 6 0.09 0.00 0.00 0.00 0.07 0.05 0.00 0.00 0.00 5 6 -0.08 0.00 0.00 0.00 -0.03 -0.05 0.05 0.00 0.00 6 1 0.14 0.00 0.00 0.00 -0.15 0.13 -0.06 0.00 0.00 7 1 0.06 0.16 -0.18 -0.04 0.09 0.03 -0.02 -0.10 0.10 8 1 0.06 -0.16 0.18 0.04 0.09 0.03 -0.02 0.10 -0.10 9 1 -0.04 -0.30 0.17 0.01 -0.29 0.04 0.00 0.46 0.01 10 1 -0.04 0.30 -0.17 -0.01 -0.29 0.04 0.00 -0.46 -0.01 11 1 0.00 -0.31 0.00 0.00 -0.50 0.00 0.03 0.00 -0.17 12 1 0.00 0.31 0.00 0.00 -0.50 0.00 0.03 0.00 0.17 13 1 0.04 -0.30 -0.17 -0.01 -0.29 -0.04 0.00 -0.46 0.01 14 1 0.04 0.30 0.17 0.01 -0.29 -0.04 0.00 0.46 -0.01 15 1 -0.06 0.16 0.18 0.04 0.09 -0.03 -0.02 0.10 0.10 16 1 -0.14 0.00 0.00 0.00 -0.15 -0.13 -0.06 0.00 0.00 17 1 -0.06 -0.16 -0.18 -0.04 0.09 -0.03 -0.02 -0.10 -0.10 22 23 24 A2 A1 B2 Frequencies -- 1366.4706 1407.2334 1452.0692 Red. masses -- 1.0503 1.4534 1.6839 Frc consts -- 1.1555 1.6957 2.0920 IR Inten -- 0.0000 0.0013 0.9257 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 -0.02 2 6 0.04 0.00 0.00 0.00 0.13 0.00 0.00 -0.12 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.17 0.00 4 6 -0.04 0.00 0.00 0.00 -0.13 0.00 0.00 -0.12 0.01 5 6 -0.02 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.02 6 1 -0.01 0.00 0.00 0.00 0.15 -0.15 0.00 0.10 -0.11 7 1 0.00 0.05 -0.03 0.08 0.01 -0.08 0.07 0.05 -0.08 8 1 0.00 -0.05 0.03 -0.08 0.01 -0.08 -0.07 0.05 -0.08 9 1 0.01 -0.32 -0.07 0.00 0.45 0.00 0.00 0.32 0.01 10 1 0.01 0.32 0.07 0.00 0.45 0.00 0.00 0.32 0.01 11 1 0.00 0.53 0.00 -0.01 0.00 0.00 0.00 -0.46 0.00 12 1 0.00 -0.53 0.00 0.01 0.00 0.00 0.00 -0.46 0.00 13 1 -0.01 -0.32 0.07 0.00 -0.45 0.00 0.00 0.32 -0.01 14 1 -0.01 0.32 -0.07 0.00 -0.45 0.00 0.00 0.32 -0.01 15 1 0.00 0.05 0.03 0.08 -0.01 -0.08 -0.07 0.05 0.08 16 1 0.01 0.00 0.00 0.00 -0.15 -0.15 0.00 0.10 0.11 17 1 0.00 -0.05 -0.03 -0.08 -0.01 -0.08 0.07 0.05 0.08 25 26 27 B2 A1 A1 Frequencies -- 1461.1866 1463.9827 1535.6143 Red. masses -- 1.2835 1.2836 1.0702 Frc consts -- 1.6146 1.6209 1.4869 IR Inten -- 2.6034 3.1059 0.0984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.05 0.00 0.09 0.05 0.00 0.00 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.00 0.00 0.04 3 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 4 6 0.00 -0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.04 5 6 0.00 0.09 -0.05 0.00 -0.09 0.05 0.00 0.00 -0.01 6 1 0.00 -0.19 0.34 0.00 0.19 -0.34 0.00 0.03 -0.06 7 1 -0.13 -0.36 0.12 0.13 0.36 -0.12 -0.09 0.02 0.12 8 1 0.13 -0.36 0.12 -0.13 0.36 -0.12 0.09 0.02 0.12 9 1 0.00 0.07 0.01 0.00 -0.08 -0.02 0.21 0.01 -0.26 10 1 0.00 0.07 0.01 0.00 -0.08 -0.02 -0.21 0.01 -0.26 11 1 0.00 -0.04 0.00 -0.01 0.00 0.03 -0.30 0.00 0.37 12 1 0.00 -0.04 0.00 0.01 0.00 0.03 0.30 0.00 0.37 13 1 0.00 0.07 -0.01 0.00 0.08 -0.02 0.21 -0.01 -0.26 14 1 0.00 0.07 -0.01 0.00 0.08 -0.02 -0.21 -0.01 -0.26 15 1 0.13 -0.36 -0.12 0.13 -0.36 -0.12 -0.09 -0.02 0.12 16 1 0.00 -0.19 -0.34 0.00 -0.19 -0.34 0.00 -0.03 -0.06 17 1 -0.13 -0.36 -0.12 -0.13 -0.36 -0.12 0.09 -0.02 0.12 28 29 30 B2 A1 B1 Frequencies -- 1541.9189 1551.8452 1552.8888 Red. masses -- 1.0598 1.0647 1.0426 Frc consts -- 1.4845 1.5107 1.4813 IR Inten -- 1.4924 0.5195 15.6365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.04 0.00 0.00 2 6 0.00 -0.01 -0.04 0.00 0.02 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 -0.01 0.04 0.00 -0.02 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 -0.02 -0.03 -0.04 0.00 0.00 6 1 0.00 0.09 -0.14 0.00 0.12 -0.19 0.51 0.00 0.00 7 1 -0.17 0.06 0.23 -0.22 0.08 0.29 0.04 -0.33 -0.10 8 1 0.17 0.06 0.23 0.22 0.08 0.29 0.04 0.33 0.10 9 1 0.24 0.03 -0.30 0.05 0.03 -0.07 0.00 0.02 -0.02 10 1 -0.24 0.03 -0.30 -0.05 0.03 -0.07 0.00 -0.02 0.02 11 1 0.00 -0.01 0.00 0.24 0.00 -0.29 0.00 0.00 0.01 12 1 0.00 -0.01 0.00 -0.24 0.00 -0.29 0.00 0.00 -0.01 13 1 -0.24 0.03 0.30 0.05 -0.03 -0.07 0.00 -0.02 -0.02 14 1 0.24 0.03 0.30 -0.05 -0.03 -0.07 0.00 0.02 0.02 15 1 0.17 0.06 -0.23 -0.22 -0.08 0.29 0.04 0.33 -0.10 16 1 0.00 0.09 0.14 0.00 -0.12 -0.19 0.51 0.00 0.00 17 1 -0.17 0.06 -0.23 0.22 -0.08 0.29 0.04 -0.33 0.10 31 32 33 A2 B2 A1 Frequencies -- 1553.8768 1561.9598 1569.1359 Red. masses -- 1.0436 1.0818 1.0939 Frc consts -- 1.4847 1.5550 1.5869 IR Inten -- 0.0000 1.4990 9.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 2 6 0.02 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.05 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 4 6 -0.02 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.05 5 6 -0.04 0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.02 6 1 0.50 0.00 0.00 0.00 -0.10 0.18 0.00 -0.06 0.11 7 1 0.04 -0.33 -0.10 0.22 -0.07 -0.29 0.14 -0.04 -0.18 8 1 0.04 0.33 0.10 -0.22 -0.07 -0.29 -0.14 -0.04 -0.18 9 1 0.00 0.01 -0.02 0.20 -0.03 -0.23 0.23 -0.02 -0.27 10 1 0.00 -0.01 0.02 -0.20 -0.03 -0.23 -0.23 -0.02 -0.27 11 1 0.00 0.04 0.00 0.00 0.00 0.00 0.22 0.00 -0.27 12 1 0.00 -0.04 0.00 0.00 0.00 0.00 -0.22 0.00 -0.27 13 1 0.00 0.01 0.02 -0.20 -0.03 0.23 0.23 0.02 -0.27 14 1 0.00 -0.01 -0.02 0.20 -0.03 0.23 -0.23 0.02 -0.27 15 1 -0.04 -0.33 0.10 -0.22 -0.07 0.29 0.14 0.04 -0.18 16 1 -0.50 0.00 0.00 0.00 -0.10 -0.18 0.00 0.06 0.11 17 1 -0.04 0.33 -0.10 0.22 -0.07 0.29 -0.14 0.04 -0.18 34 35 36 A1 B2 A1 Frequencies -- 3075.3209 3088.4369 3092.3451 Red. masses -- 1.0598 1.0605 1.0604 Frc consts -- 5.9056 5.9598 5.9745 IR Inten -- 15.8267 0.0070 120.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.03 0.02 0.00 0.02 0.01 0.00 -0.04 -0.03 7 1 -0.02 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.02 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 9 1 -0.10 0.00 -0.07 -0.41 0.00 -0.29 0.39 0.00 0.28 10 1 0.10 0.00 -0.07 0.41 0.00 -0.29 -0.39 0.00 0.28 11 1 0.56 0.00 0.39 0.00 0.00 0.00 0.14 0.00 0.10 12 1 -0.56 0.00 0.39 0.00 0.00 0.00 -0.14 0.00 0.10 13 1 -0.10 0.00 -0.07 0.41 0.00 0.29 0.39 0.00 0.28 14 1 0.10 0.00 -0.07 -0.41 0.00 0.29 -0.39 0.00 0.28 15 1 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 0.04 -0.03 17 1 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 37 38 39 B2 A1 B1 Frequencies -- 3097.6040 3098.1518 3117.6611 Red. masses -- 1.0355 1.0359 1.1020 Frc consts -- 5.8543 5.8586 6.3110 IR Inten -- 47.4961 19.0693 1.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 6 1 0.00 0.32 0.23 0.00 -0.31 -0.23 0.00 0.00 0.00 7 1 -0.34 0.01 -0.24 0.34 -0.01 0.24 0.02 0.00 0.02 8 1 0.34 0.01 -0.24 -0.34 -0.01 0.24 0.02 0.00 -0.02 9 1 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.21 0.00 -0.16 10 1 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.21 0.00 0.16 11 1 0.00 0.00 0.00 0.03 0.00 0.02 0.47 0.00 0.36 12 1 0.00 0.00 0.00 -0.03 0.00 0.02 0.47 0.00 -0.36 13 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.21 0.00 -0.16 14 1 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.21 0.00 0.16 15 1 0.34 0.01 0.24 0.34 0.01 0.24 0.02 0.00 0.02 16 1 0.00 0.32 -0.23 0.00 0.31 -0.23 0.00 0.00 0.00 17 1 -0.34 0.01 0.24 -0.34 0.01 0.24 0.02 0.00 -0.02 40 41 42 A2 B1 A2 Frequencies -- 3135.8010 3146.7245 3185.2184 Red. masses -- 1.1048 1.1061 1.1038 Frc consts -- 6.4005 6.4533 6.5983 IR Inten -- 0.0000 108.1005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 2 6 0.07 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.08 0.00 -0.06 0.09 0.00 0.06 -0.39 0.01 -0.29 8 1 -0.08 0.00 0.06 0.09 0.00 -0.06 -0.39 -0.01 0.29 9 1 0.39 0.00 0.29 -0.33 0.00 -0.25 -0.08 0.00 -0.06 10 1 0.39 0.00 -0.29 -0.33 0.00 0.25 -0.08 0.00 0.06 11 1 0.00 0.00 0.00 -0.30 0.00 -0.22 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.30 0.00 0.22 0.00 0.00 0.00 13 1 -0.39 0.00 -0.29 -0.33 0.00 -0.25 0.08 0.00 0.06 14 1 -0.39 0.00 0.29 -0.33 0.00 0.25 0.08 0.00 -0.06 15 1 0.08 0.00 0.06 0.09 0.00 0.06 0.39 0.01 0.29 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.08 0.00 -0.06 0.09 0.00 -0.06 0.39 -0.01 -0.29 43 44 45 B1 A1 B2 Frequencies -- 3185.3185 3187.0851 3187.1816 Red. masses -- 1.1036 1.1031 1.1032 Frc consts -- 6.5973 6.6014 6.6029 IR Inten -- 135.3248 62.1541 34.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.04 -0.05 0.00 -0.04 0.05 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.04 -0.05 6 1 0.01 0.00 0.00 0.00 0.48 0.34 0.00 0.48 0.34 7 1 -0.39 0.01 -0.29 0.23 -0.01 0.15 0.23 -0.01 0.15 8 1 -0.39 -0.01 0.29 -0.23 -0.01 0.15 -0.23 -0.01 0.15 9 1 -0.08 0.00 -0.06 0.02 0.00 0.02 0.02 0.00 0.02 10 1 -0.08 0.00 0.06 -0.02 0.00 0.02 -0.02 0.00 0.02 11 1 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.00 -0.06 0.02 0.00 0.02 -0.02 0.00 -0.02 14 1 -0.08 0.00 0.06 -0.02 0.00 0.02 0.02 0.00 -0.02 15 1 -0.39 -0.01 -0.29 0.23 0.01 0.15 -0.23 -0.01 -0.15 16 1 0.01 0.00 0.00 0.00 -0.48 0.34 0.00 0.48 -0.34 17 1 -0.39 0.01 0.29 -0.23 0.01 0.15 0.23 -0.01 -0.15 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 106.001000 925.703262 975.814944 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.81710 0.09357 0.08876 Rotational constants (GHZ): 17.02570 1.94959 1.84947 Zero-point vibrational energy 433118.3 (Joules/Mol) 103.51775 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.21 167.06 262.40 365.50 378.13 (Kelvin) 584.56 588.06 1074.78 1131.31 1284.27 1301.22 1383.84 1468.96 1551.85 1571.87 1613.60 1727.82 1803.11 1885.40 1903.90 1960.81 1966.04 2024.69 2089.20 2102.32 2106.34 2209.40 2218.47 2232.76 2234.26 2235.68 2247.31 2257.63 4424.70 4443.57 4449.19 4456.76 4457.54 4485.61 4511.71 4527.43 4582.81 4582.96 4585.50 4585.64 Zero-point correction= 0.164966 (Hartree/Particle) Thermal correction to Energy= 0.171921 Thermal correction to Enthalpy= 0.172865 Thermal correction to Gibbs Free Energy= 0.135418 Sum of electronic and zero-point Energies= -196.827040 Sum of electronic and thermal Energies= -196.820086 Sum of electronic and thermal Enthalpies= -196.819142 Sum of electronic and thermal Free Energies= -196.856589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.882 23.846 78.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 24.685 Vibrational 106.104 17.884 15.386 Vibration 1 0.606 1.941 3.270 Vibration 2 0.608 1.936 3.164 Vibration 3 0.630 1.864 2.304 Vibration 4 0.665 1.756 1.702 Vibration 5 0.670 1.741 1.643 Vibration 6 0.771 1.457 0.940 Vibration 7 0.773 1.451 0.931 Q Log10(Q) Ln(Q) Total Bot 0.515525D-62 -62.287750 -143.422845 Total V=0 0.390117D+14 13.591195 31.294883 Vib (Bot) 0.386862D-74 -74.412444 -171.340985 Vib (Bot) 1 0.186257D+01 0.270114 0.621959 Vib (Bot) 2 0.176156D+01 0.245897 0.566199 Vib (Bot) 3 0.110040D+01 0.041550 0.095671 Vib (Bot) 4 0.766804D+00 -0.115316 -0.265524 Vib (Bot) 5 0.738009D+00 -0.131938 -0.303799 Vib (Bot) 6 0.436666D+00 -0.359850 -0.828586 Vib (Bot) 7 0.433281D+00 -0.363230 -0.836368 Vib (V=0) 0.292753D+02 1.466501 3.376744 Vib (V=0) 1 0.242852D+01 0.385341 0.887281 Vib (V=0) 2 0.233114D+01 0.367569 0.846359 Vib (V=0) 3 0.170867D+01 0.232657 0.535713 Vib (V=0) 4 0.141542D+01 0.150884 0.347424 Vib (V=0) 5 0.139144D+01 0.143463 0.330336 Vib (V=0) 6 0.116384D+01 0.065892 0.151721 Vib (V=0) 7 0.116161D+01 0.065062 0.149810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240604D+08 7.381303 16.996078 Rotational 0.553849D+05 4.743391 10.922061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116451 0.000000000 -0.000173743 2 6 0.000238989 0.000000000 -0.000113519 3 6 -0.000322799 0.000000000 0.000219197 4 6 0.000193661 0.000000000 -0.000180272 5 6 0.000118545 0.000000000 0.000172322 6 1 0.000027189 0.000000000 0.000084969 7 1 -0.000028910 0.000003595 -0.000034852 8 1 -0.000028910 -0.000003595 -0.000034852 9 1 -0.000046791 0.000030048 0.000021650 10 1 -0.000046791 -0.000030048 0.000021650 11 1 0.000056258 -0.000034128 -0.000038202 12 1 0.000056258 0.000034128 -0.000038202 13 1 -0.000037381 0.000030048 0.000035507 14 1 -0.000037381 -0.000030048 0.000035507 15 1 0.000021732 0.000003595 0.000039726 16 1 -0.000068951 0.000000000 -0.000056611 17 1 0.000021732 -0.000003595 0.000039726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322799 RMS 0.000091795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184702 RMS 0.000055448 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 --- 0.00209 0.00251 0.00289 0.00322 0.03308 Eigenvalues --- 0.03746 0.04137 0.04184 0.04193 0.04270 Eigenvalues --- 0.04939 0.04955 0.04963 0.04967 0.07149 Eigenvalues --- 0.07492 0.07702 0.09883 0.11496 0.13053 Eigenvalues --- 0.13055 0.13644 0.13805 0.14151 0.16682 Eigenvalues --- 0.16694 0.17020 0.20873 0.24109 0.30507 Eigenvalues --- 0.31201 0.31892 0.33402 0.33925 0.34175 Eigenvalues --- 0.34261 0.34455 0.34821 0.35065 0.35180 Eigenvalues --- 0.35185 0.35289 0.35362 0.35791 0.35870 Angle between quadratic step and forces= 44.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044329 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 8.48D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 0.00015 0.00000 0.00043 0.00043 2.88475 R2 2.06849 -0.00001 0.00000 -0.00002 -0.00002 2.06848 R3 2.06752 0.00008 0.00000 0.00017 0.00017 2.06769 R4 2.06849 -0.00001 0.00000 -0.00002 -0.00002 2.06848 R5 2.88529 0.00005 0.00000 -0.00005 -0.00005 2.88524 R6 2.07342 0.00005 0.00000 0.00020 0.00020 2.07361 R7 2.07342 0.00005 0.00000 0.00020 0.00020 2.07361 R8 2.88529 0.00005 0.00000 -0.00005 -0.00005 2.88524 R9 2.07595 0.00007 0.00000 0.00026 0.00026 2.07621 R10 2.07595 0.00007 0.00000 0.00026 0.00026 2.07621 R11 2.88432 0.00015 0.00000 0.00043 0.00043 2.88475 R12 2.07342 0.00005 0.00000 0.00020 0.00020 2.07361 R13 2.07342 0.00005 0.00000 0.00020 0.00020 2.07361 R14 2.06752 0.00008 0.00000 0.00017 0.00017 2.06769 R15 2.06849 -0.00001 0.00000 -0.00002 -0.00002 2.06848 R16 2.06849 -0.00001 0.00000 -0.00002 -0.00002 2.06848 A1 1.93394 -0.00006 0.00000 -0.00045 -0.00045 1.93349 A2 1.94542 0.00007 0.00000 0.00032 0.00032 1.94574 A3 1.93394 -0.00006 0.00000 -0.00045 -0.00045 1.93349 A4 1.88326 0.00001 0.00000 0.00031 0.00031 1.88357 A5 1.88167 0.00003 0.00000 -0.00001 -0.00001 1.88165 A6 1.88326 0.00001 0.00000 0.00031 0.00031 1.88357 A7 1.96806 0.00017 0.00000 0.00073 0.00073 1.96879 A8 1.91305 -0.00004 0.00000 -0.00005 -0.00005 1.91300 A9 1.91305 -0.00004 0.00000 -0.00005 -0.00005 1.91300 A10 1.90454 -0.00005 0.00000 -0.00012 -0.00012 1.90442 A11 1.90454 -0.00005 0.00000 -0.00012 -0.00012 1.90442 A12 1.85726 0.00001 0.00000 -0.00045 -0.00045 1.85681 A13 1.97750 0.00018 0.00000 0.00089 0.00089 1.97839 A14 1.90643 -0.00005 0.00000 -0.00008 -0.00008 1.90635 A15 1.90643 -0.00005 0.00000 -0.00008 -0.00008 1.90635 A16 1.90643 -0.00005 0.00000 -0.00008 -0.00008 1.90635 A17 1.90643 -0.00005 0.00000 -0.00008 -0.00008 1.90635 A18 1.85674 0.00001 0.00000 -0.00067 -0.00067 1.85608 A19 1.96806 0.00017 0.00000 0.00073 0.00073 1.96879 A20 1.90454 -0.00005 0.00000 -0.00012 -0.00012 1.90442 A21 1.90454 -0.00005 0.00000 -0.00012 -0.00012 1.90442 A22 1.91305 -0.00004 0.00000 -0.00005 -0.00005 1.91300 A23 1.91305 -0.00004 0.00000 -0.00005 -0.00005 1.91300 A24 1.85726 0.00001 0.00000 -0.00045 -0.00045 1.85681 A25 1.94542 0.00007 0.00000 0.00032 0.00032 1.94574 A26 1.93394 -0.00006 0.00000 -0.00045 -0.00045 1.93349 A27 1.93394 -0.00006 0.00000 -0.00045 -0.00045 1.93349 A28 1.88326 0.00001 0.00000 0.00031 0.00031 1.88357 A29 1.88326 0.00001 0.00000 0.00031 0.00031 1.88357 A30 1.88167 0.00003 0.00000 -0.00001 -0.00001 1.88165 D1 1.04400 -0.00002 0.00000 -0.00030 -0.00030 1.04370 D2 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 D3 -1.08140 -0.00004 0.00000 -0.00061 -0.00061 -1.08201 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.01619 0.00002 0.00000 0.00030 0.00030 -1.01588 D6 1.01619 -0.00002 0.00000 -0.00030 -0.00030 1.01588 D7 -1.04400 0.00002 0.00000 0.00030 0.00030 -1.04370 D8 1.08140 0.00004 0.00000 0.00061 0.00061 1.08201 D9 3.11378 0.00000 0.00000 0.00000 0.00000 3.11378 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01212 0.00002 0.00000 0.00044 0.00044 -1.01168 D12 1.01212 -0.00002 0.00000 -0.00044 -0.00044 1.01168 D13 1.01139 -0.00002 0.00000 -0.00034 -0.00034 1.01105 D14 3.14086 0.00000 0.00000 0.00011 0.00011 3.14096 D15 -1.11808 -0.00004 0.00000 -0.00078 -0.00078 -1.11886 D16 -1.01139 0.00002 0.00000 0.00034 0.00034 -1.01105 D17 1.11808 0.00004 0.00000 0.00078 0.00078 1.11886 D18 -3.14086 0.00000 0.00000 -0.00011 -0.00011 -3.14096 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01139 0.00002 0.00000 0.00034 0.00034 -1.01105 D21 1.01139 -0.00002 0.00000 -0.00034 -0.00034 1.01105 D22 1.01212 -0.00002 0.00000 -0.00044 -0.00044 1.01168 D23 -3.14086 0.00000 0.00000 -0.00011 -0.00011 -3.14096 D24 -1.11808 -0.00004 0.00000 -0.00078 -0.00078 -1.11886 D25 -1.01212 0.00002 0.00000 0.00044 0.00044 -1.01168 D26 1.11808 0.00004 0.00000 0.00078 0.00078 1.11886 D27 3.14086 0.00000 0.00000 0.00011 0.00011 3.14096 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04400 0.00002 0.00000 0.00030 0.00030 -1.04370 D30 1.04400 -0.00002 0.00000 -0.00030 -0.00030 1.04370 D31 1.01619 -0.00002 0.00000 -0.00030 -0.00030 1.01588 D32 3.11378 0.00000 0.00000 0.00000 0.00000 3.11378 D33 -1.08140 -0.00004 0.00000 -0.00061 -0.00061 -1.08201 D34 -1.01619 0.00002 0.00000 0.00030 0.00030 -1.01588 D35 1.08140 0.00004 0.00000 0.00061 0.00061 1.08201 D36 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-5.890076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0002 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0001 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0972 -DE/DX = 0.0001 ! ! R7 R(2,14) 1.0972 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5268 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0985 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.0985 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5263 -DE/DX = 0.0002 ! ! R12 R(4,9) 1.0972 -DE/DX = 0.0001 ! ! R13 R(4,10) 1.0972 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0941 -DE/DX = 0.0001 ! ! R15 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8063 -DE/DX = -0.0001 ! ! A2 A(2,1,16) 111.4642 -DE/DX = 0.0001 ! ! A3 A(2,1,17) 110.8063 -DE/DX = -0.0001 ! ! A4 A(15,1,16) 107.903 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.8117 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7615 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 109.6098 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6098 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1224 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 109.1224 -DE/DX = -0.0001 ! ! A12 A(13,2,14) 106.4133 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3026 -DE/DX = 0.0002 ! ! A14 A(2,3,11) 109.2303 -DE/DX = -0.0001 ! ! A15 A(2,3,12) 109.2303 -DE/DX = -0.0001 ! ! A16 A(4,3,11) 109.2303 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 109.2303 -DE/DX = -0.0001 ! ! A18 A(11,3,12) 106.3836 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7615 -DE/DX = 0.0002 ! ! A20 A(3,4,9) 109.1224 -DE/DX = -0.0001 ! ! A21 A(3,4,10) 109.1224 -DE/DX = -0.0001 ! ! A22 A(5,4,9) 109.6098 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.6098 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.4133 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4642 -DE/DX = 0.0001 ! ! A26 A(4,5,7) 110.8063 -DE/DX = -0.0001 ! ! A27 A(4,5,8) 110.8063 -DE/DX = -0.0001 ! ! A28 A(6,5,7) 107.903 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.903 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8117 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 59.8168 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -178.4065 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) -61.9599 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) -58.2233 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 58.2233 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -59.8168 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) 61.9599 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 178.4065 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.9905 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.9905 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.9482 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.9578 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.0613 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.9482 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.0613 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.9578 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -57.9482 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 57.9482 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.9905 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -179.9578 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -64.0613 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.9905 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 64.0613 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 179.9578 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -59.8168 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 59.8168 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.2233 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.4065 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -61.9599 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.2233 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 61.9599 -DE/DX = 0.0 ! ! 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DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 3 minutes 24.5 seconds. File lengths (MBytes): RWF= 763 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:09:48 2019.