Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350788/Gau-14657.inp" -scrdir="/scratch/webmo-13362/350788/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14658. 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 conj. base ------------------ Symbolic Z-matrix: Charge = -1 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 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53305 B2 1.53153 B3 1.53153 B4 1.53305 B5 1.11426 B6 1.1196 B7 1.11013 B8 1.11511 B9 1.11578 B10 1.11587 B11 1.11511 B12 1.11578 B13 1.11426 B14 1.11013 B15 1.1196 A1 110.8775 A2 113.37332 A3 110.8775 A4 111.10205 A5 110.90288 A6 111.15275 A7 108.98688 A8 110.1458 A9 110.80402 A10 108.98688 A11 110.1458 A12 111.10205 A13 111.15275 A14 110.90288 D1 176.34547 D2 -176.34547 D3 178.55174 D4 -62.11463 D5 57.94428 D6 58.67662 D7 -59.56819 D8 -58.3363 D9 119.87513 D10 -121.88006 D11 -178.55174 D12 -57.94428 D13 62.11463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 estimate D2E/DX2 ! ! R2 R(1,14) 1.1143 estimate D2E/DX2 ! ! R3 R(1,15) 1.1101 estimate D2E/DX2 ! ! R4 R(1,16) 1.1196 estimate D2E/DX2 ! ! R5 R(2,3) 1.5315 estimate D2E/DX2 ! ! R6 R(2,12) 1.1151 estimate D2E/DX2 ! ! R7 R(2,13) 1.1158 estimate D2E/DX2 ! ! R8 R(3,4) 1.5315 estimate D2E/DX2 ! ! R9 R(3,11) 1.1159 estimate D2E/DX2 ! ! R10 R(4,5) 1.533 estimate D2E/DX2 ! ! R11 R(4,9) 1.1151 estimate D2E/DX2 ! ! R12 R(4,10) 1.1158 estimate D2E/DX2 ! ! R13 R(5,6) 1.1143 estimate D2E/DX2 ! ! R14 R(5,7) 1.1196 estimate D2E/DX2 ! ! R15 R(5,8) 1.1101 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.1021 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.1528 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.9029 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.2453 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.3681 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.9176 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8775 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.9869 estimate D2E/DX2 ! ! A9 A(1,2,13) 110.1458 estimate D2E/DX2 ! ! A10 A(3,2,12) 108.9135 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.9097 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.9424 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3733 estimate D2E/DX2 ! ! A14 A(2,3,11) 110.804 estimate D2E/DX2 ! ! A15 A(4,3,11) 110.804 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.8775 estimate D2E/DX2 ! ! A17 A(3,4,9) 108.9135 estimate D2E/DX2 ! ! A18 A(3,4,10) 109.9097 estimate D2E/DX2 ! ! A19 A(5,4,9) 108.9869 estimate D2E/DX2 ! ! A20 A(5,4,10) 110.1458 estimate D2E/DX2 ! ! A21 A(9,4,10) 107.9424 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.1021 estimate D2E/DX2 ! ! A23 A(4,5,7) 110.9029 estimate D2E/DX2 ! ! A24 A(4,5,8) 111.1528 estimate D2E/DX2 ! ! A25 A(6,5,7) 107.3681 estimate D2E/DX2 ! ! A26 A(6,5,8) 108.2453 estimate D2E/DX2 ! ! A27 A(7,5,8) 107.9176 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -178.5517 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -58.6766 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 59.5682 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -57.9443 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 61.9309 estimate D2E/DX2 ! ! D6 D(15,1,2,13) -179.8243 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 62.1146 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -178.0102 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -59.7654 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 176.3455 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -58.3363 estimate D2E/DX2 ! ! D12 D(12,2,3,4) 56.4265 estimate D2E/DX2 ! ! D13 D(12,2,3,11) -178.2553 estimate D2E/DX2 ! ! D14 D(13,2,3,4) -61.6365 estimate D2E/DX2 ! ! D15 D(13,2,3,11) 63.6818 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -176.3455 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -56.4265 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 61.6365 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 58.3363 estimate D2E/DX2 ! ! D20 D(11,3,4,9) 178.2553 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -63.6818 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 178.5517 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -62.1146 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 57.9443 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 58.6766 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 178.0102 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -61.9309 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -59.5682 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 59.7654 estimate D2E/DX2 ! ! D30 D(10,4,5,8) 179.8243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533048 3 6 0 1.430975 0.000000 2.078840 4 6 0 1.498687 0.089609 3.606245 5 6 0 2.952630 0.176543 4.084499 6 1 0 3.005280 0.268101 5.193743 7 1 0 3.523177 -0.743062 3.797600 8 1 0 3.469356 1.052061 3.638569 9 1 0 0.951985 1.002645 3.939343 10 1 0 0.996745 -0.796831 4.061496 11 1 0 1.996418 -0.887842 1.708464 12 1 0 -0.525229 0.914319 1.895851 13 1 0 -0.553240 -0.889507 1.917335 14 1 0 -1.039208 0.026273 -0.401168 15 1 0 0.549496 0.877477 -0.400597 16 1 0 0.489180 -0.924471 -0.399457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533048 0.000000 3 C 2.523741 1.531529 0.000000 4 C 3.906289 2.559734 1.531529 0.000000 5 C 5.043047 3.906289 2.523741 1.533048 0.000000 6 H 6.006542 4.743867 3.500419 2.195867 1.114261 7 H 5.233228 4.253600 2.807772 2.197389 1.119602 8 H 5.136384 4.192431 2.773911 2.193375 1.110131 9 H 4.174925 2.775217 2.167072 1.115111 2.169354 10 H 4.257251 2.832224 2.180463 1.115784 2.184827 11 H 2.773589 2.191967 1.115870 2.191967 2.773589 12 H 2.169354 1.115111 2.167072 2.775217 4.174925 13 H 2.184827 1.115784 2.180463 2.832224 4.257251 14 H 1.114261 2.195867 3.500419 4.743867 6.006542 15 H 1.110131 2.193375 2.773911 4.192431 5.136384 16 H 1.119602 2.197389 2.807772 4.253600 5.233228 6 7 8 9 10 6 H 0.000000 7 H 1.799968 0.000000 8 H 1.802367 1.802957 0.000000 9 H 2.515769 3.111047 2.535757 0.000000 10 H 2.539739 2.540745 3.116259 1.804172 0.000000 11 H 3.808041 2.591610 3.107744 3.105093 2.558199 12 H 4.874237 4.770027 4.360361 2.523059 3.151898 13 H 4.973728 4.491549 4.786816 3.151898 2.647351 14 H 6.907922 6.247950 6.139939 4.874237 4.973728 15 H 6.139939 5.393865 4.987075 4.360361 4.786816 16 H 6.247950 5.182020 5.393865 4.770027 4.491549 11 12 13 14 15 11 H 0.000000 12 H 3.105093 0.000000 13 H 2.558199 1.804172 0.000000 14 H 3.808041 2.515769 2.539739 0.000000 15 H 3.107744 2.535757 3.116259 1.802367 0.000000 16 H 2.591610 3.111047 2.540745 1.799968 1.802957 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033680 -0.375700 2.521523 2 6 0 -0.033680 0.523480 1.279867 3 6 0 0.051728 -0.313315 0.000000 4 6 0 -0.033680 0.523480 -1.279867 5 6 0 -0.033680 -0.375700 -2.521523 6 1 0 -0.121932 0.227914 -3.453961 7 1 0 0.918339 -0.960798 -2.591010 8 1 0 -0.876796 -1.097338 -2.493538 9 1 0 -0.977718 1.116715 -1.261529 10 1 0 0.821221 1.239161 -1.323676 11 1 0 0.971736 -0.944783 0.000000 12 1 0 -0.977718 1.116715 1.261529 13 1 0 0.821221 1.239161 1.323676 14 1 0 -0.121932 0.227914 3.453961 15 1 0 -0.876796 -1.097338 2.493538 16 1 0 0.918339 -0.960798 2.591010 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0485832 1.9722510 1.8654580 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 173.8244385468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.033680 -0.375700 2.521523 2 C 2 1.9255 1.100 -0.033680 0.523480 1.279867 3 C 3 1.9255 1.100 0.051728 -0.313315 0.000000 4 C 4 1.9255 1.100 -0.033680 0.523480 -1.279867 5 C 5 1.9255 1.100 -0.033680 -0.375700 -2.521523 6 H 6 1.4430 1.100 -0.121932 0.227914 -3.453961 7 H 7 1.4430 1.100 0.918339 -0.960798 -2.591010 8 H 8 1.4430 1.100 -0.876796 -1.097338 -2.493538 9 H 9 1.4430 1.100 -0.977718 1.116715 -1.261529 10 H 10 1.4430 1.100 0.821221 1.239161 -1.323676 11 H 11 1.4430 1.100 0.971736 -0.944783 0.000000 12 H 12 1.4430 1.100 -0.977718 1.116715 1.261529 13 H 13 1.4430 1.100 0.821221 1.239161 1.323676 14 H 14 1.4430 1.100 -0.121932 0.227914 3.453961 15 H 15 1.4430 1.100 -0.876796 -1.097338 2.493538 16 H 16 1.4430 1.100 0.918339 -0.960798 2.591010 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.35D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 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 (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17008629. 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= 4620243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 938 398. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 516. Iteration 1 A^-1*A deviation from orthogonality is 8.45D-10 for 1015 924. Iteration 2 A*A^-1 deviation from unit magnitude is 7.77D-15 for 176. Iteration 2 A*A^-1 deviation from orthogonality is 6.85D-15 for 1090 142. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 4. Iteration 2 A^-1*A deviation from orthogonality is 6.68D-16 for 1206 34. Error on total polarization charges = 0.01205 SCF Done: E(RHF) = -195.701499188 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0018 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2746993532D-01 E2= -0.7808859066D-01 alpha-beta T2 = 0.1754309574D+00 E2= -0.5098326463D+00 beta-beta T2 = 0.2746993532D-01 E2= -0.7808859066D-01 ANorm= 0.1109220820D+01 E2 = -0.6660098276D+00 EUMP2 = -0.19636750901601D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.23D-03 Max=4.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=2.28D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.00D-04 Max=4.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.28D-05 Max=7.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.68D-06 Max=5.59D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.82D-07 Max=1.47D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-07 Max=1.93D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-08 Max=6.05D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=2.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-09 Max=4.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.84D-10 Max=5.44D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.81D-11 Max=4.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.19289 -11.19289 -11.17298 -11.17297 -11.07378 Alpha occ. eigenvalues -- -1.00285 -0.96844 -0.84950 -0.77103 -0.68010 Alpha occ. eigenvalues -- -0.57523 -0.55314 -0.54770 -0.50792 -0.49289 Alpha occ. eigenvalues -- -0.46616 -0.45435 -0.43636 -0.38798 -0.37245 Alpha occ. eigenvalues -- -0.17289 Alpha virt. eigenvalues -- 0.26534 0.26699 0.29527 0.30397 0.33332 Alpha virt. eigenvalues -- 0.33722 0.33934 0.36512 0.37510 0.37934 Alpha virt. eigenvalues -- 0.38055 0.42720 0.47775 0.50886 0.51491 Alpha virt. eigenvalues -- 0.73282 0.77278 0.78440 0.78631 0.80518 Alpha virt. eigenvalues -- 0.84738 0.92083 0.92874 0.98042 0.98291 Alpha virt. eigenvalues -- 1.00974 1.02965 1.09863 1.14469 1.15561 Alpha virt. eigenvalues -- 1.17128 1.17379 1.18455 1.19181 1.22004 Alpha virt. eigenvalues -- 1.23374 1.23504 1.24436 1.25547 1.27239 Alpha virt. eigenvalues -- 1.27718 1.33096 1.52771 1.62346 1.75612 Alpha virt. eigenvalues -- 1.78133 1.78331 1.89340 1.95903 2.06887 Alpha virt. eigenvalues -- 2.11722 2.26726 2.28229 2.29584 2.32374 Alpha virt. eigenvalues -- 2.34443 2.38805 2.39103 2.47078 2.56529 Alpha virt. eigenvalues -- 2.57377 2.64250 2.66152 2.67498 2.76067 Alpha virt. eigenvalues -- 2.79866 2.82112 2.96148 2.98304 3.15673 Alpha virt. eigenvalues -- 3.23931 4.59209 4.66489 4.74754 4.88085 Alpha virt. eigenvalues -- 5.01798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139494 0.345963 -0.070417 0.004241 -0.000096 0.000001 2 C 0.345963 5.002565 0.400937 -0.063401 0.004241 -0.000148 3 C -0.070417 0.400937 5.733857 0.400937 -0.070417 0.005139 4 C 0.004241 -0.063401 0.400937 5.002565 0.345963 -0.041489 5 C -0.000096 0.004241 -0.070417 0.345963 5.139494 0.371057 6 H 0.000001 -0.000148 0.005139 -0.041489 0.371057 0.619477 7 H 0.000000 -0.000039 -0.004260 -0.036279 0.387363 -0.033907 8 H -0.000010 -0.000098 0.012325 -0.038030 0.369016 -0.028107 9 H 0.000080 -0.005455 -0.046748 0.385339 -0.037949 -0.004471 10 H -0.000159 -0.004751 -0.083677 0.357812 -0.053960 0.002298 11 H -0.004249 -0.065548 0.360427 -0.065548 -0.004249 -0.000188 12 H -0.037949 0.385339 -0.046748 -0.005455 0.000080 -0.000008 13 H -0.053960 0.357812 -0.083677 -0.004751 -0.000159 0.000026 14 H 0.371057 -0.041489 0.005139 -0.000148 0.000001 0.000000 15 H 0.369016 -0.038030 0.012325 -0.000098 -0.000010 0.000000 16 H 0.387363 -0.036279 -0.004260 -0.000039 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000010 0.000080 -0.000159 -0.004249 -0.037949 2 C -0.000039 -0.000098 -0.005455 -0.004751 -0.065548 0.385339 3 C -0.004260 0.012325 -0.046748 -0.083677 0.360427 -0.046748 4 C -0.036279 -0.038030 0.385339 0.357812 -0.065548 -0.005455 5 C 0.387363 0.369016 -0.037949 -0.053960 -0.004249 0.000080 6 H -0.033907 -0.028107 -0.004471 0.002298 -0.000188 -0.000008 7 H 0.592415 -0.030806 0.004924 -0.004517 0.003998 0.000005 8 H -0.030806 0.591755 -0.005216 0.006891 -0.000467 -0.000036 9 H 0.004924 -0.005216 0.677077 -0.055153 0.006531 0.005031 10 H -0.004517 0.006891 -0.055153 0.787063 -0.005650 -0.001394 11 H 0.003998 -0.000467 0.006531 -0.005650 0.812055 0.006531 12 H 0.000005 -0.000036 0.005031 -0.001394 0.006531 0.677077 13 H -0.000010 0.000047 -0.001394 0.013638 -0.005650 -0.055153 14 H 0.000000 0.000000 -0.000008 0.000026 -0.000188 -0.004471 15 H 0.000000 0.000010 -0.000036 0.000047 -0.000467 -0.005216 16 H -0.000001 0.000000 0.000005 -0.000010 0.003998 0.004924 13 14 15 16 1 C -0.053960 0.371057 0.369016 0.387363 2 C 0.357812 -0.041489 -0.038030 -0.036279 3 C -0.083677 0.005139 0.012325 -0.004260 4 C -0.004751 -0.000148 -0.000098 -0.000039 5 C -0.000159 0.000001 -0.000010 0.000000 6 H 0.000026 0.000000 0.000000 0.000000 7 H -0.000010 0.000000 0.000000 -0.000001 8 H 0.000047 0.000000 0.000010 0.000000 9 H -0.001394 -0.000008 -0.000036 0.000005 10 H 0.013638 0.000026 0.000047 -0.000010 11 H -0.005650 -0.000188 -0.000467 0.003998 12 H -0.055153 -0.004471 -0.005216 0.004924 13 H 0.787063 0.002298 0.006891 -0.004517 14 H 0.002298 0.619477 -0.028107 -0.033907 15 H 0.006891 -0.028107 0.591755 -0.030806 16 H -0.004517 -0.033907 -0.030806 0.592415 Mulliken charges: 1 1 C -0.450374 2 C -0.241619 3 C -0.520883 4 C -0.241619 5 C -0.450374 6 H 0.110320 7 H 0.121116 8 H 0.122727 9 H 0.077442 10 H 0.041497 11 H -0.041336 12 H 0.077442 13 H 0.041497 14 H 0.110320 15 H 0.122727 16 H 0.121116 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096211 2 C -0.122680 3 C -0.562219 4 C -0.122680 5 C -0.096211 Electronic spatial extent (au): = 725.1280 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3970 Y= 1.4535 Z= 0.0000 Tot= 1.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6251 YY= -42.6083 ZZ= -46.5131 XY= -1.4657 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2904 YY= 0.3072 ZZ= -3.5976 XY= -1.4657 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5808 YYY= 0.9588 ZZZ= 0.0000 XYY= -0.1857 XXY= 0.1720 XXZ= 0.0000 XZZ= -0.5109 YZZ= 0.8523 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.9292 YYYY= -141.9446 ZZZZ= -931.7081 XXXY= 1.4971 XXXZ= 0.0000 YYYX= 0.7765 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.3731 XXZZ= -157.7182 YYZZ= -171.9192 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0387 N-N= 1.738244385468D+02 E-N=-8.111600754285D+02 KE= 1.953562252809D+02 Symmetry A' KE= 1.154713242221D+02 Symmetry A" KE= 7.988490105878D+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 -0.009752318 -0.005728414 -0.007538717 2 6 0.028153532 -0.003513330 0.010035243 3 6 0.008017010 0.026889309 -0.006957621 4 6 -0.000521551 -0.005227868 -0.029632217 5 6 0.004318282 -0.004887106 0.011925742 6 1 0.003009354 -0.001384082 -0.008899290 7 1 -0.007520832 0.012494939 0.002914674 8 1 -0.006375890 -0.008572435 0.002577268 9 1 0.002291245 -0.009027221 0.001294633 10 1 0.000759115 0.003784964 0.014515186 11 1 -0.008262211 -0.001749503 0.006048262 12 1 -0.000137383 -0.009172433 -0.002064991 13 1 -0.013682689 0.002921461 -0.005462775 14 1 0.009443011 -0.000999402 0.000000660 15 1 -0.004097545 -0.008436209 0.005729000 16 1 -0.005641130 0.012607330 0.005514945 ------------------------------------------------------------------- Cartesian Forces: Max 0.029632217 RMS 0.009807264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014832184 RMS 0.005493748 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00329 0.00329 0.00349 0.00349 0.02104 Eigenvalues --- 0.04211 0.04211 0.05411 0.05411 0.05457 Eigenvalues --- 0.05457 0.05520 0.05520 0.08983 0.08983 Eigenvalues --- 0.11283 0.12595 0.12595 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21953 Eigenvalues --- 0.21953 0.23199 0.29144 0.29144 0.29283 Eigenvalues --- 0.29283 0.31604 0.31604 0.31986 0.31995 Eigenvalues --- 0.31995 0.32065 0.32065 0.32153 0.32153 Eigenvalues --- 0.32586 0.32586 RFO step: Lambda=-1.61127865D-02 EMin= 3.28792262D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06522495 RMS(Int)= 0.00347068 Iteration 2 RMS(Cart)= 0.00658904 RMS(Int)= 0.00215049 Iteration 3 RMS(Cart)= 0.00003961 RMS(Int)= 0.00215046 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00215046 ClnCor: largest displacement from symmetrization is 2.47D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 -0.00370 0.00000 -0.01204 -0.01204 2.88500 R2 2.10565 -0.00883 0.00000 -0.02616 -0.02616 2.07949 R3 2.09784 -0.01077 0.00000 -0.03150 -0.03150 2.06635 R4 2.11574 -0.01483 0.00000 -0.04465 -0.04465 2.07109 R5 2.89417 -0.00623 0.00000 -0.02015 -0.02015 2.87402 R6 2.10725 -0.00812 0.00000 -0.02410 -0.02410 2.08315 R7 2.10853 0.00256 0.00000 0.00762 0.00762 2.11615 R8 2.89417 -0.00623 0.00000 -0.02015 -0.02015 2.87402 R9 2.10869 -0.00480 0.00000 -0.01427 -0.01427 2.09442 R10 2.89704 -0.00370 0.00000 -0.01204 -0.01204 2.88500 R11 2.10725 -0.00812 0.00000 -0.02410 -0.02410 2.08315 R12 2.10853 0.00256 0.00000 0.00762 0.00762 2.11615 R13 2.10565 -0.00883 0.00000 -0.02616 -0.02616 2.07949 R14 2.11574 -0.01483 0.00000 -0.04465 -0.04465 2.07109 R15 2.09784 -0.01077 0.00000 -0.03150 -0.03150 2.06635 A1 1.93910 0.00610 0.00000 0.04076 0.04082 1.97991 A2 1.93998 -0.00386 0.00000 -0.02500 -0.02511 1.91487 A3 1.93562 -0.00102 0.00000 -0.00887 -0.00914 1.92648 A4 1.88924 -0.00033 0.00000 0.00385 0.00404 1.89327 A5 1.87393 -0.00174 0.00000 -0.00398 -0.00406 1.86987 A6 1.88352 0.00081 0.00000 -0.00705 -0.00748 1.87603 A7 1.93518 0.00493 0.00000 0.03426 0.03385 1.96903 A8 1.90218 -0.00056 0.00000 -0.01797 -0.01892 1.88326 A9 1.92241 -0.00918 0.00000 -0.05964 -0.06248 1.85993 A10 1.90090 -0.00184 0.00000 -0.00139 -0.00078 1.90012 A11 1.91829 0.00902 0.00000 0.09564 0.09645 2.01474 A12 1.88395 -0.00257 0.00000 -0.05371 -0.05615 1.82780 A13 1.97874 -0.00857 0.00000 -0.06298 -0.06863 1.91011 A14 1.93390 -0.00030 0.00000 -0.06595 -0.07575 1.85815 A15 1.93390 -0.00030 0.00000 -0.06595 -0.07575 1.85815 A16 1.93518 0.00493 0.00000 0.03426 0.03385 1.96903 A17 1.90090 -0.00184 0.00000 -0.00139 -0.00078 1.90012 A18 1.91829 0.00902 0.00000 0.09564 0.09645 2.01474 A19 1.90218 -0.00056 0.00000 -0.01797 -0.01892 1.88326 A20 1.92241 -0.00918 0.00000 -0.05964 -0.06248 1.85993 A21 1.88395 -0.00257 0.00000 -0.05371 -0.05615 1.82780 A22 1.93910 0.00610 0.00000 0.04076 0.04082 1.97991 A23 1.93562 -0.00102 0.00000 -0.00887 -0.00914 1.92648 A24 1.93998 -0.00386 0.00000 -0.02500 -0.02511 1.91487 A25 1.87393 -0.00174 0.00000 -0.00398 -0.00406 1.86987 A26 1.88924 -0.00033 0.00000 0.00385 0.00404 1.89327 A27 1.88352 0.00081 0.00000 -0.00705 -0.00748 1.87603 D1 -3.11632 0.00257 0.00000 0.02509 0.02464 -3.09168 D2 -1.02410 0.00297 0.00000 0.03302 0.03216 -0.99194 D3 1.03966 -0.00590 0.00000 -0.07817 -0.07664 0.96302 D4 -1.01132 0.00366 0.00000 0.04067 0.03998 -0.97134 D5 1.08090 0.00407 0.00000 0.04860 0.04750 1.12840 D6 -3.13853 -0.00480 0.00000 -0.06259 -0.06130 3.08336 D7 1.08410 0.00143 0.00000 0.00922 0.00879 1.09290 D8 -3.10686 0.00184 0.00000 0.01715 0.01631 -3.09055 D9 -1.04310 -0.00703 0.00000 -0.09404 -0.09249 -1.13559 D10 3.07781 0.00501 0.00000 0.10373 0.10068 -3.10470 D11 -1.01816 -0.00223 0.00000 -0.08563 -0.08481 -1.10297 D12 0.98483 0.00385 0.00000 0.10573 0.10362 1.08845 D13 -3.11114 -0.00340 0.00000 -0.08363 -0.08187 3.09017 D14 -1.07576 0.00282 0.00000 0.11605 0.11541 -0.96034 D15 1.11146 -0.00443 0.00000 -0.07330 -0.07008 1.04138 D16 -3.07781 -0.00501 0.00000 -0.10373 -0.10068 3.10470 D17 -0.98483 -0.00385 0.00000 -0.10573 -0.10362 -1.08845 D18 1.07576 -0.00282 0.00000 -0.11605 -0.11541 0.96034 D19 1.01816 0.00223 0.00000 0.08563 0.08481 1.10297 D20 3.11114 0.00340 0.00000 0.08363 0.08187 -3.09017 D21 -1.11146 0.00443 0.00000 0.07330 0.07008 -1.04138 D22 3.11632 -0.00257 0.00000 -0.02509 -0.02464 3.09168 D23 -1.08410 -0.00143 0.00000 -0.00922 -0.00879 -1.09290 D24 1.01132 -0.00366 0.00000 -0.04067 -0.03998 0.97134 D25 1.02410 -0.00297 0.00000 -0.03302 -0.03216 0.99194 D26 3.10686 -0.00184 0.00000 -0.01715 -0.01631 3.09055 D27 -1.08090 -0.00407 0.00000 -0.04860 -0.04750 -1.12840 D28 -1.03966 0.00590 0.00000 0.07817 0.07664 -0.96302 D29 1.04310 0.00703 0.00000 0.09404 0.09249 1.13559 D30 3.13853 0.00480 0.00000 0.06259 0.06130 -3.08336 Item Value Threshold Converged? Maximum Force 0.014832 0.000450 NO RMS Force 0.005494 0.000300 NO Maximum Displacement 0.218796 0.001800 NO RMS Displacement 0.065830 0.001200 NO Predicted change in Energy=-9.371151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037001 -0.029089 0.008825 2 6 0 0.066827 0.020478 1.531161 3 6 0 1.503306 0.115782 2.021549 4 6 0 1.520648 0.107405 3.542293 5 6 0 2.933819 0.148542 4.118487 6 1 0 2.957220 0.193229 5.217748 7 1 0 3.493986 -0.744796 3.819630 8 1 0 3.467478 1.017993 3.724881 9 1 0 0.978865 0.994274 3.909887 10 1 0 1.004449 -0.761564 4.024395 11 1 0 2.008622 -0.815549 1.696517 12 1 0 -0.488498 0.906537 1.880021 13 1 0 -0.517077 -0.852539 1.919604 14 1 0 -1.074015 -0.047807 -0.358831 15 1 0 0.468444 0.838675 -0.423810 16 1 0 0.459179 -0.926252 -0.378547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526677 0.000000 3 C 2.538619 1.520866 0.000000 4 C 3.863974 2.483103 1.520866 0.000000 5 C 5.074115 3.863974 2.538619 1.526677 0.000000 6 H 6.012292 4.687765 3.512201 2.208677 1.100418 7 H 5.244267 4.191438 2.817179 2.167308 1.095972 8 H 5.214098 4.167957 2.751962 2.157002 1.093463 9 H 4.159031 2.727348 2.147698 1.102357 2.140238 10 H 4.212593 2.776137 2.242763 1.119817 2.135326 11 H 2.766116 2.120578 1.108318 2.120578 2.766116 12 H 2.140238 1.102357 2.147698 2.727348 4.159031 13 H 2.135326 1.119817 2.242763 2.776137 4.212593 14 H 1.100418 2.208677 3.512201 4.687765 6.012292 15 H 1.093463 2.157002 2.751962 4.167957 5.214098 16 H 1.095972 2.167308 2.817179 4.191438 5.244267 6 7 8 9 10 6 H 0.000000 7 H 1.767128 0.000000 8 H 1.780240 1.765532 0.000000 9 H 2.503210 3.059141 2.495592 0.000000 10 H 2.479725 2.498001 3.053366 1.759754 0.000000 11 H 3.783720 2.592088 3.099096 3.038893 2.535803 12 H 4.849970 4.727490 4.366426 2.506234 3.099966 13 H 4.903278 4.439633 4.757583 3.099966 2.598743 14 H 6.885288 6.229925 6.199821 4.849970 4.903278 15 H 6.199821 5.446840 5.122303 4.366426 4.757583 16 H 6.229925 5.183404 5.446840 4.727490 4.439633 11 12 13 14 15 11 H 0.000000 12 H 3.038893 0.000000 13 H 2.535803 1.759754 0.000000 14 H 3.783720 2.503210 2.479725 0.000000 15 H 3.099096 2.495592 3.053366 1.780240 0.000000 16 H 2.592088 3.059141 2.498001 1.767128 1.765532 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013102 -0.322265 2.537057 2 6 0 -0.013102 0.485454 1.241552 3 6 0 -0.069551 -0.391128 0.000000 4 6 0 -0.013102 0.485454 -1.241552 5 6 0 -0.013102 -0.322265 -2.537057 6 1 0 -0.022830 0.302826 -3.442644 7 1 0 0.879401 -0.955989 -2.591702 8 1 0 -0.885692 -0.980799 -2.561152 9 1 0 -0.896681 1.144502 -1.253117 10 1 0 0.862073 1.181671 -1.299371 11 1 0 0.859206 -0.995924 0.000000 12 1 0 -0.896681 1.144502 1.253117 13 1 0 0.862073 1.181671 1.299371 14 1 0 -0.022830 0.302826 3.442644 15 1 0 -0.885692 -0.980799 2.561152 16 1 0 0.879401 -0.955989 2.591702 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4007658 1.9762102 1.8779013 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.1518013287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.013102 -0.322265 2.537057 2 C 2 1.9255 1.100 -0.013102 0.485454 1.241552 3 C 3 1.9255 1.100 -0.069551 -0.391128 0.000000 4 C 4 1.9255 1.100 -0.013102 0.485454 -1.241552 5 C 5 1.9255 1.100 -0.013102 -0.322265 -2.537057 6 H 6 1.4430 1.100 -0.022830 0.302826 -3.442644 7 H 7 1.4430 1.100 0.879401 -0.955989 -2.591702 8 H 8 1.4430 1.100 -0.885692 -0.980799 -2.561152 9 H 9 1.4430 1.100 -0.896681 1.144502 -1.253117 10 H 10 1.4430 1.100 0.862073 1.181671 -1.299371 11 H 11 1.4430 1.100 0.859206 -0.995924 0.000000 12 H 12 1.4430 1.100 -0.896681 1.144502 1.253117 13 H 13 1.4430 1.100 0.862073 1.181671 1.299371 14 H 14 1.4430 1.100 -0.022830 0.302826 3.442644 15 H 15 1.4430 1.100 -0.885692 -0.980799 2.561152 16 H 16 1.4430 1.100 0.879401 -0.955989 2.591702 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.18D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.000000 0.000000 0.026872 Ang= 3.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=17008629. 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= 4650075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 306. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 976 363. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-12 for 1174 1111. Error on total polarization charges = 0.01187 SCF Done: E(RHF) = -195.711342169 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0004 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2737085951D-01 E2= -0.7825054891D-01 alpha-beta T2 = 0.1735774839D+00 E2= -0.5085239549D+00 beta-beta T2 = 0.2737085951D-01 E2= -0.7825054891D-01 ANorm= 0.1108295630D+01 E2 = -0.6650250527D+00 EUMP2 = -0.19637636722132D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.21D-03 Max=4.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.57D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.98D-04 Max=4.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.30D-05 Max=6.77D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.05D-05 Max=2.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.25D-06 Max=4.78D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.87D-07 Max=1.18D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-07 Max=2.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.59D-08 Max=7.53D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-09 Max=2.81D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=4.85D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.34D-11 Max=4.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 -0.002582443 -0.000110023 -0.002152051 2 6 0.004678063 -0.000337457 0.001071801 3 6 -0.000090872 0.004312550 -0.000120710 4 6 0.000468184 -0.000589174 -0.004751904 5 6 0.001233561 0.000118143 0.003126789 6 1 -0.000489382 0.000031596 -0.001351291 7 1 0.000476395 -0.000164326 -0.000547869 8 1 0.001048609 0.000266929 -0.000242311 9 1 -0.001542089 0.000097394 0.002459201 10 1 -0.002009961 -0.000059168 0.001468560 11 1 0.001302320 -0.003740328 -0.000779763 12 1 -0.002821154 0.000020916 0.000689816 13 1 -0.002022317 -0.000059907 0.001451468 14 1 0.001126401 0.000128207 0.000883891 15 1 0.000548563 0.000237031 -0.000934046 16 1 0.000676120 -0.000152384 -0.000271581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751904 RMS 0.001712726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003963097 RMS 0.001000618 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.86D-03 DEPred=-9.37D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4098D+00 Trust test= 9.45D-01 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00329 0.00349 0.00349 0.03128 Eigenvalues --- 0.03880 0.04018 0.05203 0.05258 0.05261 Eigenvalues --- 0.05408 0.05660 0.05681 0.09052 0.09232 Eigenvalues --- 0.10011 0.12849 0.13168 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16336 0.21740 Eigenvalues --- 0.21855 0.23273 0.29114 0.29144 0.29283 Eigenvalues --- 0.29456 0.31204 0.31604 0.31895 0.31995 Eigenvalues --- 0.32006 0.32065 0.32079 0.32153 0.32406 Eigenvalues --- 0.32586 0.33918 RFO step: Lambda=-5.47942199D-04 EMin= 3.28792262D-03 Quartic linear search produced a step of 0.05229. Iteration 1 RMS(Cart)= 0.03909356 RMS(Int)= 0.00067782 Iteration 2 RMS(Cart)= 0.00133583 RMS(Int)= 0.00017610 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00017610 ClnCor: largest displacement from symmetrization is 4.75D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88500 0.00248 -0.00063 0.00930 0.00867 2.89368 R2 2.07949 -0.00136 -0.00137 -0.00356 -0.00493 2.07456 R3 2.06635 0.00081 -0.00165 0.00365 0.00200 2.06835 R4 2.07109 0.00053 -0.00233 0.00322 0.00088 2.07197 R5 2.87402 0.00015 -0.00105 0.00123 0.00017 2.87419 R6 2.08315 0.00165 -0.00126 0.00620 0.00494 2.08809 R7 2.11615 0.00161 0.00040 0.00501 0.00540 2.12155 R8 2.87402 0.00015 -0.00105 0.00123 0.00017 2.87419 R9 2.09442 0.00396 -0.00075 0.01344 0.01269 2.10711 R10 2.88500 0.00248 -0.00063 0.00930 0.00867 2.89368 R11 2.08315 0.00165 -0.00126 0.00620 0.00494 2.08809 R12 2.11615 0.00161 0.00040 0.00501 0.00540 2.12155 R13 2.07949 -0.00136 -0.00137 -0.00356 -0.00493 2.07456 R14 2.07109 0.00053 -0.00233 0.00322 0.00088 2.07197 R15 2.06635 0.00081 -0.00165 0.00365 0.00200 2.06835 A1 1.97991 -0.00077 0.00213 -0.00607 -0.00393 1.97598 A2 1.91487 0.00100 -0.00131 0.00751 0.00619 1.92107 A3 1.92648 0.00002 -0.00048 -0.00005 -0.00054 1.92594 A4 1.89327 -0.00004 0.00021 0.00052 0.00074 1.89401 A5 1.86987 0.00040 -0.00021 0.00267 0.00245 1.87232 A6 1.87603 -0.00063 -0.00039 -0.00473 -0.00515 1.87089 A7 1.96903 0.00021 0.00177 0.00426 0.00596 1.97499 A8 1.88326 -0.00037 -0.00099 0.00087 -0.00028 1.88298 A9 1.85993 0.00026 -0.00327 0.00265 -0.00078 1.85915 A10 1.90012 0.00105 -0.00004 0.01431 0.01426 1.91437 A11 2.01474 -0.00010 0.00504 -0.00429 0.00081 2.01555 A12 1.82780 -0.00120 -0.00294 -0.01942 -0.02248 1.80532 A13 1.91011 -0.00251 -0.00359 -0.01287 -0.01692 1.89319 A14 1.85815 0.00016 -0.00396 -0.00777 -0.01256 1.84559 A15 1.85815 0.00016 -0.00396 -0.00777 -0.01256 1.84559 A16 1.96903 0.00021 0.00177 0.00426 0.00596 1.97499 A17 1.90012 0.00105 -0.00004 0.01431 0.01426 1.91437 A18 2.01474 -0.00010 0.00504 -0.00429 0.00081 2.01555 A19 1.88326 -0.00037 -0.00099 0.00087 -0.00028 1.88298 A20 1.85993 0.00026 -0.00327 0.00265 -0.00078 1.85915 A21 1.82780 -0.00120 -0.00294 -0.01942 -0.02248 1.80532 A22 1.97991 -0.00077 0.00213 -0.00607 -0.00393 1.97598 A23 1.92648 0.00002 -0.00048 -0.00005 -0.00054 1.92594 A24 1.91487 0.00100 -0.00131 0.00751 0.00619 1.92107 A25 1.86987 0.00040 -0.00021 0.00267 0.00245 1.87232 A26 1.89327 -0.00004 0.00021 0.00052 0.00074 1.89401 A27 1.87603 -0.00063 -0.00039 -0.00473 -0.00515 1.87089 D1 -3.09168 -0.00038 0.00129 -0.00929 -0.00802 -3.09970 D2 -0.99194 0.00081 0.00168 0.01182 0.01345 -0.97849 D3 0.96302 -0.00061 -0.00401 -0.00876 -0.01268 0.95034 D4 -0.97134 -0.00024 0.00209 -0.00732 -0.00527 -0.97661 D5 1.12840 0.00096 0.00248 0.01379 0.01621 1.14460 D6 3.08336 -0.00046 -0.00321 -0.00679 -0.00992 3.07343 D7 1.09290 -0.00039 0.00046 -0.00854 -0.00811 1.08479 D8 -3.09055 0.00080 0.00085 0.01256 0.01337 -3.07718 D9 -1.13559 -0.00062 -0.00484 -0.00801 -0.01276 -1.14835 D10 -3.10470 0.00061 0.00526 0.04834 0.05341 -3.05129 D11 -1.10297 -0.00035 -0.00443 0.02893 0.02464 -1.07833 D12 1.08845 0.00023 0.00542 0.03481 0.04000 1.12844 D13 3.09017 -0.00073 -0.00428 0.01540 0.01123 3.10140 D14 -0.96034 0.00107 0.00603 0.05208 0.05803 -0.90232 D15 1.04138 0.00011 -0.00366 0.03267 0.02926 1.07064 D16 3.10470 -0.00061 -0.00526 -0.04834 -0.05341 3.05129 D17 -1.08845 -0.00023 -0.00542 -0.03481 -0.04000 -1.12844 D18 0.96034 -0.00107 -0.00603 -0.05208 -0.05803 0.90232 D19 1.10297 0.00035 0.00443 -0.02893 -0.02464 1.07833 D20 -3.09017 0.00073 0.00428 -0.01540 -0.01123 -3.10140 D21 -1.04138 -0.00011 0.00366 -0.03267 -0.02926 -1.07064 D22 3.09168 0.00038 -0.00129 0.00929 0.00802 3.09970 D23 -1.09290 0.00039 -0.00046 0.00854 0.00811 -1.08479 D24 0.97134 0.00024 -0.00209 0.00732 0.00527 0.97661 D25 0.99194 -0.00081 -0.00168 -0.01182 -0.01345 0.97849 D26 3.09055 -0.00080 -0.00085 -0.01256 -0.01337 3.07718 D27 -1.12840 -0.00096 -0.00248 -0.01379 -0.01621 -1.14460 D28 -0.96302 0.00061 0.00401 0.00876 0.01268 -0.95034 D29 1.13559 0.00062 0.00484 0.00801 0.01276 1.14835 D30 -3.08336 0.00046 0.00321 0.00679 0.00992 -3.07343 Item Value Threshold Converged? Maximum Force 0.003963 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.119181 0.001800 NO RMS Displacement 0.039142 0.001200 NO Predicted change in Energy=-3.168362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043270 -0.049397 0.007783 2 6 0 0.077683 0.042264 1.531511 3 6 0 1.515019 0.176372 2.010463 4 6 0 1.522836 0.128672 3.530653 5 6 0 2.933669 0.128600 4.125910 6 1 0 2.940186 0.136447 5.223673 7 1 0 3.483509 -0.763498 3.803394 8 1 0 3.492073 0.999564 3.768713 9 1 0 0.984626 1.005671 3.933345 10 1 0 0.982736 -0.742120 3.989365 11 1 0 2.033314 -0.752482 1.675942 12 1 0 -0.509401 0.916340 1.866593 13 1 0 -0.491479 -0.830266 1.950021 14 1 0 -1.082663 -0.104087 -0.341304 15 1 0 0.435362 0.816797 -0.459765 16 1 0 0.472050 -0.943559 -0.362484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531267 0.000000 3 C 2.547541 1.520958 0.000000 4 C 3.859406 2.468299 1.520958 0.000000 5 C 5.084567 3.859406 2.547541 1.531267 0.000000 6 H 6.011744 4.672778 3.515312 2.207999 1.097811 7 H 5.230179 4.172571 2.823634 2.171311 1.096439 8 H 5.267216 4.192798 2.770890 2.166337 1.094523 9 H 4.192825 2.742172 2.160214 1.104970 2.145950 10 H 4.169599 2.734122 2.245664 1.122677 2.140779 11 H 2.754866 2.115886 1.115036 2.115886 2.754866 12 H 2.145950 1.104970 2.160214 2.742172 4.192825 13 H 2.140779 1.122677 2.245664 2.734122 4.169599 14 H 1.097811 2.207999 3.515312 4.672778 6.011744 15 H 1.094523 2.166337 2.770890 4.192798 5.267216 16 H 1.096439 2.171311 2.823634 4.172571 5.230179 6 7 8 9 10 6 H 0.000000 7 H 1.767002 0.000000 8 H 1.779455 1.763424 0.000000 9 H 2.498942 3.064516 2.512853 0.000000 10 H 2.475279 2.507769 3.062502 1.748689 0.000000 11 H 3.768157 2.574730 3.094726 3.047411 2.540817 12 H 4.876256 4.745143 4.431341 2.551776 3.079468 13 H 4.840213 4.386339 4.746009 3.079468 2.517937 14 H 6.870964 6.201876 6.248079 4.876256 4.840213 15 H 6.248079 5.473852 5.220815 4.431341 4.746009 16 H 6.201876 5.143524 5.473852 4.745143 4.386339 11 12 13 14 15 11 H 0.000000 12 H 3.047411 0.000000 13 H 2.540817 1.748689 0.000000 14 H 3.768157 2.498942 2.475279 0.000000 15 H 3.094726 2.512853 3.062502 1.779455 0.000000 16 H 2.574730 3.064516 2.507769 1.767002 1.763424 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001730 -0.315328 2.542283 2 6 0 -0.001730 0.480641 1.234150 3 6 0 -0.143524 -0.396903 0.000000 4 6 0 -0.001730 0.480641 -1.234150 5 6 0 -0.001730 -0.315328 -2.542283 6 1 0 0.058444 0.320097 -3.435482 7 1 0 0.853874 -1.000348 -2.571762 8 1 0 -0.907554 -0.925920 -2.610408 9 1 0 -0.837595 1.202128 -1.275888 10 1 0 0.909747 1.135619 -1.258968 11 1 0 0.748835 -1.065484 0.000000 12 1 0 -0.837595 1.202128 1.275888 13 1 0 0.909747 1.135619 1.258968 14 1 0 0.058444 0.320097 3.435482 15 1 0 -0.907554 -0.925920 2.610408 16 1 0 0.853874 -1.000348 2.571762 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4127454 1.9739502 1.8757222 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9981773400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.001730 -0.315328 2.542283 2 C 2 1.9255 1.100 -0.001730 0.480641 1.234150 3 C 3 1.9255 1.100 -0.143524 -0.396903 0.000000 4 C 4 1.9255 1.100 -0.001730 0.480641 -1.234150 5 C 5 1.9255 1.100 -0.001730 -0.315328 -2.542283 6 H 6 1.4430 1.100 0.058444 0.320097 -3.435482 7 H 7 1.4430 1.100 0.853874 -1.000348 -2.571762 8 H 8 1.4430 1.100 -0.907554 -0.925920 -2.610408 9 H 9 1.4430 1.100 -0.837595 1.202128 -1.275888 10 H 10 1.4430 1.100 0.909747 1.135619 -1.258968 11 H 11 1.4430 1.100 0.748835 -1.065484 0.000000 12 H 12 1.4430 1.100 -0.837595 1.202128 1.275888 13 H 13 1.4430 1.100 0.909747 1.135619 1.258968 14 H 14 1.4430 1.100 0.058444 0.320097 3.435482 15 H 15 1.4430 1.100 -0.907554 -0.925920 2.610408 16 H 16 1.4430 1.100 0.853874 -1.000348 2.571762 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.21D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000000 0.000000 0.024943 Ang= 2.86 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=17008629. 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= 4642608. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 5.27D-15 for 1011 649. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-12 for 1020 938. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711507275 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0005 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2739609949D-01 E2= -0.7822109579D-01 alpha-beta T2 = 0.1739257706D+00 E2= -0.5087357010D+00 beta-beta T2 = 0.2739609949D-01 E2= -0.7822109579D-01 ANorm= 0.1108475516D+01 E2 = -0.6651778926D+00 EUMP2 = -0.19637668516764D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.22D-03 Max=3.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-03 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.01D-04 Max=4.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.42D-05 Max=6.59D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=2.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.22D-06 Max=5.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.82D-07 Max=1.58D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.28D-07 Max=2.37D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.66D-08 Max=7.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.84D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.09D-10 Max=4.85D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=5.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 -0.000249239 0.000155465 0.000197454 2 6 0.000728030 -0.000252795 -0.000751031 3 6 -0.000566321 -0.000363978 0.000425118 4 6 0.000951543 -0.000239430 -0.000441836 5 6 -0.000272002 0.000154104 0.000165964 6 1 -0.000204559 0.000177261 0.000061739 7 1 0.000008526 -0.000161472 -0.000241739 8 1 0.000231426 0.000254199 -0.000016464 9 1 0.000015631 0.000441140 0.000619864 10 1 -0.000433322 -0.000254970 -0.000239443 11 1 0.000103651 -0.000369802 -0.000058944 12 1 -0.000601048 0.000404267 -0.000233215 13 1 0.000101297 -0.000223004 0.000500119 14 1 -0.000130136 0.000181711 0.000164691 15 1 0.000077957 0.000245023 -0.000228764 16 1 0.000238565 -0.000147718 0.000076484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951543 RMS 0.000344299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606357 RMS 0.000252330 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.18D-04 DEPred=-3.17D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4853D-01 4.6443D-01 Trust test= 1.00D+00 RLast= 1.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00329 0.00349 0.00372 0.03275 Eigenvalues --- 0.03804 0.03940 0.05069 0.05264 0.05296 Eigenvalues --- 0.05358 0.05643 0.05670 0.09038 0.09327 Eigenvalues --- 0.09783 0.12912 0.13376 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.16099 0.21603 Eigenvalues --- 0.21813 0.23752 0.29144 0.29154 0.29283 Eigenvalues --- 0.29851 0.30970 0.31604 0.31833 0.31995 Eigenvalues --- 0.32065 0.32065 0.32153 0.32221 0.32247 Eigenvalues --- 0.32586 0.32786 RFO step: Lambda=-2.87757936D-05 EMin= 3.28792262D-03 Quartic linear search produced a step of 0.03971. Iteration 1 RMS(Cart)= 0.00438514 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 ClnCor: largest displacement from symmetrization is 2.90D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89368 -0.00023 0.00034 -0.00089 -0.00055 2.89313 R2 2.07456 0.00006 -0.00020 0.00012 -0.00007 2.07449 R3 2.06835 0.00033 0.00008 0.00091 0.00099 2.06934 R4 2.07197 0.00020 0.00004 0.00049 0.00053 2.07250 R5 2.87419 -0.00010 0.00001 -0.00042 -0.00042 2.87378 R6 2.08809 0.00056 0.00020 0.00169 0.00189 2.08998 R7 2.12155 0.00031 0.00021 0.00101 0.00122 2.12277 R8 2.87419 -0.00010 0.00001 -0.00042 -0.00042 2.87378 R9 2.10711 0.00037 0.00050 0.00108 0.00158 2.10869 R10 2.89368 -0.00023 0.00034 -0.00089 -0.00055 2.89313 R11 2.08809 0.00056 0.00020 0.00169 0.00189 2.08998 R12 2.12155 0.00031 0.00021 0.00101 0.00122 2.12277 R13 2.07456 0.00006 -0.00020 0.00012 -0.00007 2.07449 R14 2.07197 0.00020 0.00004 0.00049 0.00053 2.07250 R15 2.06835 0.00033 0.00008 0.00091 0.00099 2.06934 A1 1.97598 -0.00028 -0.00016 -0.00167 -0.00183 1.97415 A2 1.92107 0.00019 0.00025 0.00088 0.00113 1.92220 A3 1.92594 -0.00017 -0.00002 -0.00087 -0.00089 1.92505 A4 1.89401 -0.00001 0.00003 -0.00055 -0.00052 1.89350 A5 1.87232 0.00028 0.00010 0.00216 0.00226 1.87458 A6 1.87089 0.00001 -0.00020 0.00016 -0.00005 1.87084 A7 1.97499 0.00033 0.00024 0.00183 0.00207 1.97706 A8 1.88298 -0.00061 -0.00001 -0.00462 -0.00463 1.87835 A9 1.85915 0.00037 -0.00003 0.00324 0.00321 1.86236 A10 1.91437 0.00036 0.00057 0.00314 0.00371 1.91809 A11 2.01555 -0.00054 0.00003 -0.00335 -0.00332 2.01223 A12 1.80532 0.00003 -0.00089 -0.00072 -0.00161 1.80371 A13 1.89319 0.00036 -0.00067 0.00137 0.00069 1.89388 A14 1.84559 -0.00009 -0.00050 -0.00097 -0.00148 1.84410 A15 1.84559 -0.00009 -0.00050 -0.00097 -0.00148 1.84410 A16 1.97499 0.00033 0.00024 0.00183 0.00207 1.97706 A17 1.91437 0.00036 0.00057 0.00314 0.00371 1.91809 A18 2.01555 -0.00054 0.00003 -0.00335 -0.00332 2.01223 A19 1.88298 -0.00061 -0.00001 -0.00462 -0.00463 1.87835 A20 1.85915 0.00037 -0.00003 0.00324 0.00321 1.86236 A21 1.80532 0.00003 -0.00089 -0.00072 -0.00161 1.80371 A22 1.97598 -0.00028 -0.00016 -0.00167 -0.00183 1.97415 A23 1.92594 -0.00017 -0.00002 -0.00087 -0.00089 1.92505 A24 1.92107 0.00019 0.00025 0.00088 0.00113 1.92220 A25 1.87232 0.00028 0.00010 0.00216 0.00226 1.87458 A26 1.89401 -0.00001 0.00003 -0.00055 -0.00052 1.89350 A27 1.87089 0.00001 -0.00020 0.00016 -0.00005 1.87084 D1 -3.09970 -0.00011 -0.00032 -0.00185 -0.00217 -3.10186 D2 -0.97849 0.00014 0.00053 0.00006 0.00060 -0.97789 D3 0.95034 0.00008 -0.00050 -0.00130 -0.00181 0.94853 D4 -0.97661 -0.00018 -0.00021 -0.00307 -0.00328 -0.97988 D5 1.14460 0.00007 0.00064 -0.00116 -0.00051 1.14409 D6 3.07343 0.00001 -0.00039 -0.00253 -0.00292 3.07051 D7 1.08479 -0.00016 -0.00032 -0.00287 -0.00319 1.08160 D8 -3.07718 0.00009 0.00053 -0.00096 -0.00043 -3.07761 D9 -1.14835 0.00003 -0.00051 -0.00232 -0.00283 -1.15119 D10 -3.05129 -0.00024 0.00212 -0.00758 -0.00546 -3.05675 D11 -1.07833 -0.00023 0.00098 -0.00854 -0.00756 -1.08589 D12 1.12844 0.00006 0.00159 -0.00514 -0.00356 1.12488 D13 3.10140 0.00007 0.00045 -0.00610 -0.00566 3.09574 D14 -0.90232 0.00010 0.00230 -0.00432 -0.00201 -0.90433 D15 1.07064 0.00011 0.00116 -0.00528 -0.00411 1.06652 D16 3.05129 0.00024 -0.00212 0.00758 0.00546 3.05675 D17 -1.12844 -0.00006 -0.00159 0.00514 0.00356 -1.12488 D18 0.90232 -0.00010 -0.00230 0.00432 0.00201 0.90433 D19 1.07833 0.00023 -0.00098 0.00854 0.00756 1.08589 D20 -3.10140 -0.00007 -0.00045 0.00610 0.00566 -3.09574 D21 -1.07064 -0.00011 -0.00116 0.00528 0.00411 -1.06652 D22 3.09970 0.00011 0.00032 0.00185 0.00217 3.10186 D23 -1.08479 0.00016 0.00032 0.00287 0.00319 -1.08160 D24 0.97661 0.00018 0.00021 0.00307 0.00328 0.97988 D25 0.97849 -0.00014 -0.00053 -0.00006 -0.00060 0.97789 D26 3.07718 -0.00009 -0.00053 0.00096 0.00043 3.07761 D27 -1.14460 -0.00007 -0.00064 0.00116 0.00051 -1.14409 D28 -0.95034 -0.00008 0.00050 0.00130 0.00181 -0.94853 D29 1.14835 -0.00003 0.00051 0.00232 0.00283 1.15119 D30 -3.07343 -0.00001 0.00039 0.00253 0.00292 -3.07051 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021433 0.001800 NO RMS Displacement 0.004378 0.001200 NO Predicted change in Energy=-1.480412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044518 -0.047420 0.006576 2 6 0 0.079699 0.040725 1.529959 3 6 0 1.517116 0.170339 2.009208 4 6 0 1.525005 0.127143 3.529312 5 6 0 2.934340 0.130692 4.127357 6 1 0 2.936574 0.139570 5.225091 7 1 0 3.486499 -0.760506 3.805366 8 1 0 3.492450 1.003205 3.771883 9 1 0 0.987518 1.005100 3.933625 10 1 0 0.981985 -0.742929 3.987526 11 1 0 2.030206 -0.763823 1.678679 12 1 0 -0.508734 0.915636 1.863796 13 1 0 -0.489938 -0.830938 1.951353 14 1 0 -1.085272 -0.100904 -0.338498 15 1 0 0.432325 0.820234 -0.461318 16 1 0 0.470997 -0.940809 -0.366105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530979 0.000000 3 C 2.548854 1.520738 0.000000 4 C 3.860511 2.468560 1.520738 0.000000 5 C 5.087845 3.860511 2.548854 1.530979 0.000000 6 H 6.012884 4.671777 3.515354 2.206433 1.097772 7 H 5.235206 4.174414 2.823318 2.170618 1.096718 8 H 5.271764 4.195171 2.775362 2.167295 1.095047 9 H 4.194593 2.744406 2.163488 1.105970 2.142951 10 H 4.169581 2.732740 2.243695 1.123323 2.143468 11 H 2.759283 2.115158 1.115872 2.115158 2.759283 12 H 2.142951 1.105970 2.163488 2.744406 4.194593 13 H 2.143468 1.123323 2.243695 2.732740 4.169581 14 H 1.097772 2.206433 3.515354 4.671777 6.012884 15 H 1.095047 2.167295 2.775362 4.195171 5.271764 16 H 1.096718 2.170618 2.823318 4.174414 5.235206 6 7 8 9 10 6 H 0.000000 7 H 1.768665 0.000000 8 H 1.779517 1.764039 0.000000 9 H 2.493160 3.062470 2.510149 0.000000 10 H 2.476043 2.511191 3.065603 1.748868 0.000000 11 H 3.770234 2.577518 3.105165 3.049766 2.535741 12 H 4.875524 4.747740 4.433728 2.555576 3.079499 13 H 4.837379 4.387981 4.747402 3.079499 2.514022 14 H 6.869250 6.205463 6.250586 4.875524 4.837379 15 H 6.250586 5.480083 5.226647 4.433728 4.747402 16 H 6.205463 5.150430 5.480083 4.747740 4.387981 11 12 13 14 15 11 H 0.000000 12 H 3.049766 0.000000 13 H 2.535741 1.748868 0.000000 14 H 3.770234 2.493160 2.476043 0.000000 15 H 3.105165 2.510149 3.065603 1.779517 0.000000 16 H 2.577518 3.062470 2.511191 1.768665 1.764039 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002962 -0.314045 2.543922 2 6 0 -0.002962 0.478882 1.234280 3 6 0 -0.136491 -0.399394 0.000000 4 6 0 -0.002962 0.478882 -1.234280 5 6 0 -0.002962 -0.314045 -2.543922 6 1 0 0.053552 0.325141 -3.434625 7 1 0 0.854651 -0.996915 -2.575215 8 1 0 -0.907597 -0.927191 -2.613323 9 1 0 -0.842790 1.197190 -1.277788 10 1 0 0.905015 1.139878 -1.257011 11 1 0 0.764381 -1.057878 0.000000 12 1 0 -0.842790 1.197190 1.277788 13 1 0 0.905015 1.139878 1.257011 14 1 0 0.053552 0.325141 3.434625 15 1 0 -0.907597 -0.927191 2.613323 16 1 0 0.854651 -0.996915 2.575215 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4509075 1.9719148 1.8743066 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9648489577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.002962 -0.314045 2.543922 2 C 2 1.9255 1.100 -0.002962 0.478882 1.234280 3 C 3 1.9255 1.100 -0.136491 -0.399394 0.000000 4 C 4 1.9255 1.100 -0.002962 0.478882 -1.234280 5 C 5 1.9255 1.100 -0.002962 -0.314045 -2.543922 6 H 6 1.4430 1.100 0.053552 0.325141 -3.434625 7 H 7 1.4430 1.100 0.854651 -0.996915 -2.575215 8 H 8 1.4430 1.100 -0.907597 -0.927191 -2.613323 9 H 9 1.4430 1.100 -0.842790 1.197190 -1.277788 10 H 10 1.4430 1.100 0.905015 1.139878 -1.257011 11 H 11 1.4430 1.100 0.764381 -1.057878 0.000000 12 H 12 1.4430 1.100 -0.842790 1.197190 1.277788 13 H 13 1.4430 1.100 0.905015 1.139878 1.257011 14 H 14 1.4430 1.100 0.053552 0.325141 3.434625 15 H 15 1.4430 1.100 -0.907597 -0.927191 2.613323 16 H 16 1.4430 1.100 0.854651 -0.996915 2.575215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.21D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002160 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=17008629. 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= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 1106 98. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 323. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-10 for 1058 977. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 121. Iteration 2 A*A^-1 deviation from orthogonality is 7.59D-15 for 1178 250. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 449. Iteration 2 A^-1*A deviation from orthogonality is 8.22D-16 for 732 198. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711498291 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0006 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2739739682D-01 E2= -0.7821668779D-01 alpha-beta T2 = 0.1739749359D+00 E2= -0.5087688862D+00 beta-beta T2 = 0.2739739682D-01 E2= -0.7821668779D-01 ANorm= 0.1108498863D+01 E2 = -0.6652022618D+00 EUMP2 = -0.19637670055263D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.22D-03 Max=3.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=4.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.44D-05 Max=6.65D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.24D-06 Max=5.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.31D-07 Max=2.40D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=7.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.85D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=2.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.09D-10 Max=4.77D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.46D-11 Max=5.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 0.000133810 -0.000150855 0.000082323 2 6 -0.000045424 0.000153284 -0.000051756 3 6 -0.000190414 -0.000200060 0.000146295 4 6 0.000028520 0.000157705 0.000050534 5 6 -0.000029819 -0.000160639 -0.000144033 6 1 -0.000043352 0.000020992 0.000050398 7 1 0.000075158 -0.000009662 0.000022398 8 1 -0.000050943 -0.000032870 0.000018541 9 1 0.000032246 0.000070209 -0.000071352 10 1 0.000043080 -0.000015427 -0.000065604 11 1 -0.000012432 0.000133881 0.000003200 12 1 0.000074931 0.000072761 -0.000012304 13 1 0.000076397 -0.000013435 -0.000019516 14 1 -0.000062288 0.000019859 0.000024202 15 1 -0.000032254 -0.000031752 0.000044394 16 1 0.000002784 -0.000013990 -0.000077720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200060 RMS 0.000083203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139069 RMS 0.000054824 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-05 DEPred=-1.48D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1439D-02 Trust test= 1.04D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00329 0.00349 0.00398 0.03208 Eigenvalues --- 0.03789 0.03994 0.05057 0.05275 0.05356 Eigenvalues --- 0.05449 0.05644 0.05707 0.09243 0.09349 Eigenvalues --- 0.09782 0.12830 0.12928 0.15767 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.16795 0.21329 Eigenvalues --- 0.21815 0.23738 0.28981 0.29144 0.29283 Eigenvalues --- 0.29657 0.31430 0.31604 0.31803 0.31971 Eigenvalues --- 0.31995 0.32065 0.32097 0.32153 0.32366 Eigenvalues --- 0.32586 0.33907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.67622794D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92401 0.07599 Iteration 1 RMS(Cart)= 0.00538750 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 -0.00007 0.00004 -0.00036 -0.00031 2.89282 R2 2.07449 0.00005 0.00001 0.00016 0.00016 2.07465 R3 2.06934 -0.00006 -0.00008 0.00004 -0.00003 2.06931 R4 2.07250 0.00004 -0.00004 0.00022 0.00018 2.07267 R5 2.87378 -0.00014 0.00003 -0.00051 -0.00048 2.87330 R6 2.08998 0.00001 -0.00014 0.00040 0.00025 2.09024 R7 2.12277 -0.00003 -0.00009 0.00014 0.00004 2.12282 R8 2.87378 -0.00014 0.00003 -0.00051 -0.00048 2.87330 R9 2.10869 -0.00012 -0.00012 -0.00009 -0.00021 2.10849 R10 2.89313 -0.00007 0.00004 -0.00036 -0.00031 2.89282 R11 2.08998 0.00001 -0.00014 0.00040 0.00025 2.09024 R12 2.12277 -0.00003 -0.00009 0.00014 0.00004 2.12282 R13 2.07449 0.00005 0.00001 0.00016 0.00016 2.07465 R14 2.07250 0.00004 -0.00004 0.00022 0.00018 2.07267 R15 2.06934 -0.00006 -0.00008 0.00004 -0.00003 2.06931 A1 1.97415 -0.00008 0.00014 -0.00091 -0.00077 1.97338 A2 1.92220 -0.00005 -0.00009 -0.00023 -0.00031 1.92189 A3 1.92505 0.00014 0.00007 0.00083 0.00090 1.92595 A4 1.89350 0.00003 0.00004 -0.00030 -0.00026 1.89323 A5 1.87458 -0.00001 -0.00017 0.00060 0.00043 1.87501 A6 1.87084 -0.00002 0.00000 0.00005 0.00005 1.87089 A7 1.97706 0.00008 -0.00016 0.00061 0.00045 1.97751 A8 1.87835 0.00002 0.00035 -0.00038 -0.00002 1.87833 A9 1.86236 -0.00005 -0.00024 0.00010 -0.00014 1.86222 A10 1.91809 -0.00005 -0.00028 0.00064 0.00036 1.91844 A11 2.01223 -0.00006 0.00025 -0.00147 -0.00122 2.01101 A12 1.80371 0.00006 0.00012 0.00052 0.00064 1.80435 A13 1.89388 -0.00002 -0.00005 0.00018 0.00013 1.89401 A14 1.84410 0.00001 0.00011 -0.00017 -0.00006 1.84405 A15 1.84410 0.00001 0.00011 -0.00017 -0.00006 1.84405 A16 1.97706 0.00008 -0.00016 0.00061 0.00045 1.97751 A17 1.91809 -0.00005 -0.00028 0.00064 0.00036 1.91844 A18 2.01223 -0.00006 0.00025 -0.00147 -0.00122 2.01101 A19 1.87835 0.00002 0.00035 -0.00038 -0.00002 1.87833 A20 1.86236 -0.00005 -0.00024 0.00010 -0.00014 1.86222 A21 1.80371 0.00006 0.00012 0.00052 0.00064 1.80435 A22 1.97415 -0.00008 0.00014 -0.00091 -0.00077 1.97338 A23 1.92505 0.00014 0.00007 0.00083 0.00090 1.92595 A24 1.92220 -0.00005 -0.00009 -0.00023 -0.00031 1.92189 A25 1.87458 -0.00001 -0.00017 0.00060 0.00043 1.87501 A26 1.89350 0.00003 0.00004 -0.00030 -0.00026 1.89323 A27 1.87084 -0.00002 0.00000 0.00005 0.00005 1.87089 D1 -3.10186 0.00000 0.00016 -0.00235 -0.00219 -3.10405 D2 -0.97789 0.00001 -0.00005 -0.00142 -0.00146 -0.97935 D3 0.94853 0.00006 0.00014 -0.00095 -0.00081 0.94772 D4 -0.97988 -0.00005 0.00025 -0.00353 -0.00328 -0.98317 D5 1.14409 -0.00005 0.00004 -0.00260 -0.00256 1.14153 D6 3.07051 0.00000 0.00022 -0.00213 -0.00190 3.06861 D7 1.08160 -0.00003 0.00024 -0.00310 -0.00285 1.07875 D8 -3.07761 -0.00002 0.00003 -0.00216 -0.00213 -3.07974 D9 -1.15119 0.00003 0.00022 -0.00169 -0.00148 -1.15266 D10 -3.05675 0.00006 0.00041 0.00682 0.00723 -3.04951 D11 -1.08589 0.00006 0.00057 0.00662 0.00719 -1.07870 D12 1.12488 0.00001 0.00027 0.00643 0.00670 1.13159 D13 3.09574 0.00002 0.00043 0.00623 0.00666 3.10241 D14 -0.90433 0.00001 0.00015 0.00626 0.00641 -0.89792 D15 1.06652 0.00001 0.00031 0.00606 0.00637 1.07290 D16 3.05675 -0.00006 -0.00041 -0.00682 -0.00723 3.04951 D17 -1.12488 -0.00001 -0.00027 -0.00643 -0.00670 -1.13159 D18 0.90433 -0.00001 -0.00015 -0.00626 -0.00641 0.89792 D19 1.08589 -0.00006 -0.00057 -0.00662 -0.00719 1.07870 D20 -3.09574 -0.00002 -0.00043 -0.00623 -0.00666 -3.10241 D21 -1.06652 -0.00001 -0.00031 -0.00606 -0.00637 -1.07290 D22 3.10186 0.00000 -0.00016 0.00235 0.00219 3.10405 D23 -1.08160 0.00003 -0.00024 0.00310 0.00285 -1.07875 D24 0.97988 0.00005 -0.00025 0.00353 0.00328 0.98317 D25 0.97789 -0.00001 0.00005 0.00142 0.00146 0.97935 D26 3.07761 0.00002 -0.00003 0.00216 0.00213 3.07974 D27 -1.14409 0.00005 -0.00004 0.00260 0.00256 -1.14153 D28 -0.94853 -0.00006 -0.00014 0.00095 0.00081 -0.94772 D29 1.15119 -0.00003 -0.00022 0.00169 0.00148 1.15266 D30 -3.07051 0.00000 -0.00022 0.00213 0.00190 -3.06861 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.019290 0.001800 NO RMS Displacement 0.005387 0.001200 NO Predicted change in Energy=-1.950704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044312 -0.050827 0.007204 2 6 0 0.079639 0.043605 1.530065 3 6 0 1.516345 0.177508 2.009455 4 6 0 1.524767 0.130012 3.529173 5 6 0 2.933949 0.127249 4.127159 6 1 0 2.935350 0.130818 5.225010 7 1 0 3.485011 -0.763157 3.800809 8 1 0 3.493528 1.000792 3.776609 9 1 0 0.989870 1.008276 3.936612 10 1 0 0.979477 -0.740487 3.983921 11 1 0 2.032973 -0.753615 1.676238 12 1 0 -0.510958 0.918538 1.860453 13 1 0 -0.487408 -0.828195 1.954718 14 1 0 -1.085220 -0.109580 -0.336816 15 1 0 0.428280 0.817515 -0.463678 16 1 0 0.474960 -0.943134 -0.363123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530813 0.000000 3 C 2.548882 1.520483 0.000000 4 C 3.859920 2.468258 1.520483 0.000000 5 C 5.086824 3.859920 2.548882 1.530813 0.000000 6 H 6.011396 4.670687 3.515046 2.205813 1.097858 7 H 5.230199 4.171775 2.823021 2.171197 1.096812 8 H 5.275474 4.197357 2.776667 2.166910 1.095030 9 H 4.198985 2.747831 2.163628 1.106105 2.142886 10 H 4.163899 2.728721 2.242645 1.123346 2.143232 11 H 2.755848 2.114815 1.115763 2.114815 2.755848 12 H 2.142886 1.106105 2.163628 2.747831 4.198985 13 H 2.143232 1.123346 2.242645 2.728721 4.163899 14 H 1.097858 2.205813 3.515046 4.670687 6.011396 15 H 1.095030 2.166910 2.776667 4.197357 5.275474 16 H 1.096812 2.171197 2.823021 4.171775 5.230199 6 7 8 9 10 6 H 0.000000 7 H 1.769087 0.000000 8 H 1.779405 1.764136 0.000000 9 H 2.492950 3.063029 2.508777 0.000000 10 H 2.474857 2.512319 3.065205 1.749433 0.000000 11 H 3.767001 2.573385 3.102052 3.049855 2.536815 12 H 4.880347 4.749826 4.440081 2.563390 3.079428 13 H 4.830092 4.380913 4.744716 3.079428 2.505416 14 H 6.867073 6.199526 6.254449 4.880347 4.830092 15 H 6.254449 5.479779 5.235396 4.440081 4.744716 16 H 6.199526 5.141121 5.479779 4.749826 4.380913 11 12 13 14 15 11 H 0.000000 12 H 3.049855 0.000000 13 H 2.536815 1.749433 0.000000 14 H 3.767001 2.492950 2.474857 0.000000 15 H 3.102052 2.508777 3.065205 1.779405 0.000000 16 H 2.573385 3.063029 2.512319 1.769087 1.764136 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001295 -0.314236 2.543412 2 6 0 -0.001295 0.478962 1.234129 3 6 0 -0.146042 -0.397305 0.000000 4 6 0 -0.001295 0.478962 -1.234129 5 6 0 -0.001295 -0.314236 -2.543412 6 1 0 0.065623 0.324897 -3.433537 7 1 0 0.849830 -1.005501 -2.570561 8 1 0 -0.911525 -0.918434 -2.617698 9 1 0 -0.835571 1.203661 -1.281695 10 1 0 0.912175 1.132518 -1.252708 11 1 0 0.746264 -1.067169 0.000000 12 1 0 -0.835571 1.203661 1.281695 13 1 0 0.912175 1.132518 1.252708 14 1 0 0.065623 0.324897 3.433537 15 1 0 -0.911525 -0.918434 2.617698 16 1 0 0.849830 -1.005501 2.570561 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4436862 1.9725511 1.8749097 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9816668305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.001295 -0.314236 2.543412 2 C 2 1.9255 1.100 -0.001295 0.478962 1.234129 3 C 3 1.9255 1.100 -0.146042 -0.397305 0.000000 4 C 4 1.9255 1.100 -0.001295 0.478962 -1.234129 5 C 5 1.9255 1.100 -0.001295 -0.314236 -2.543412 6 H 6 1.4430 1.100 0.065623 0.324897 -3.433537 7 H 7 1.4430 1.100 0.849830 -1.005501 -2.570561 8 H 8 1.4430 1.100 -0.911525 -0.918434 -2.617698 9 H 9 1.4430 1.100 -0.835571 1.203661 -1.281695 10 H 10 1.4430 1.100 0.912175 1.132518 -1.252708 11 H 11 1.4430 1.100 0.746264 -1.067169 0.000000 12 H 12 1.4430 1.100 -0.835571 1.203661 1.281695 13 H 13 1.4430 1.100 0.912175 1.132518 1.252708 14 H 14 1.4430 1.100 0.065623 0.324897 3.433537 15 H 15 1.4430 1.100 -0.911525 -0.918434 2.617698 16 H 16 1.4430 1.100 0.849830 -1.005501 2.570561 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.21D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003758 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=17008629. 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 1204 286. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 7.49D-11 for 1026 1025. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711490989 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0006 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2739750228D-01 E2= -0.7821964203D-01 alpha-beta T2 = 0.1739684323D+00 E2= -0.5087682496D+00 beta-beta T2 = 0.2739750228D-01 E2= -0.7821964203D-01 ANorm= 0.1108496025D+01 E2 = -0.6652075336D+00 EUMP2 = -0.19637669852227D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.22D-03 Max=3.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=4.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.45D-05 Max=6.64D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.24D-06 Max=5.36D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-07 Max=1.58D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.31D-07 Max=2.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.72D-08 Max=7.59D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=2.72D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.11D-10 Max=4.80D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=5.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 0.000041305 -0.000006064 -0.000002503 2 6 -0.000012395 0.000048769 0.000050508 3 6 0.000003679 -0.000086620 0.000001084 4 6 -0.000053798 0.000046293 -0.000006767 5 6 0.000015609 -0.000007600 -0.000038049 6 1 0.000016844 0.000000654 -0.000015966 7 1 -0.000027125 0.000024381 0.000041131 8 1 0.000016942 -0.000020815 0.000001982 9 1 0.000025906 -0.000033170 -0.000031285 10 1 0.000001003 0.000015193 -0.000000527 11 1 -0.000043513 0.000033816 0.000029993 12 1 0.000039176 -0.000032377 -0.000012928 13 1 0.000000193 0.000015145 -0.000001648 14 1 0.000020411 0.000000868 -0.000011031 15 1 0.000004300 -0.000021571 -0.000015506 16 1 -0.000048537 0.000023100 0.000011512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086620 RMS 0.000028742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062811 RMS 0.000020649 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.03D-06 DEPred=-1.95D-06 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.54D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00329 0.00330 0.00349 0.00534 0.03296 Eigenvalues --- 0.03789 0.03987 0.05048 0.05280 0.05333 Eigenvalues --- 0.05355 0.05641 0.05656 0.09231 0.09352 Eigenvalues --- 0.09783 0.12395 0.12929 0.15754 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.16717 0.21623 Eigenvalues --- 0.21817 0.23688 0.28548 0.29144 0.29283 Eigenvalues --- 0.29761 0.31332 0.31604 0.31856 0.31986 Eigenvalues --- 0.31995 0.32065 0.32086 0.32153 0.32586 Eigenvalues --- 0.32612 0.33722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.35914732D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75297 0.22524 0.02179 Iteration 1 RMS(Cart)= 0.00174629 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 0.00002 0.00009 -0.00004 0.00005 2.89287 R2 2.07465 -0.00002 -0.00004 0.00001 -0.00003 2.07462 R3 2.06931 -0.00001 -0.00001 -0.00003 -0.00005 2.06926 R4 2.07267 -0.00005 -0.00006 -0.00007 -0.00013 2.07255 R5 2.87330 -0.00005 0.00013 -0.00025 -0.00012 2.87318 R6 2.09024 -0.00005 -0.00010 -0.00008 -0.00018 2.09005 R7 2.12282 -0.00001 -0.00004 -0.00002 -0.00006 2.12276 R8 2.87330 -0.00005 0.00013 -0.00025 -0.00012 2.87318 R9 2.10849 -0.00006 0.00002 -0.00022 -0.00020 2.10828 R10 2.89282 0.00002 0.00009 -0.00004 0.00005 2.89287 R11 2.09024 -0.00005 -0.00010 -0.00008 -0.00018 2.09005 R12 2.12282 -0.00001 -0.00004 -0.00002 -0.00006 2.12276 R13 2.07465 -0.00002 -0.00004 0.00001 -0.00003 2.07462 R14 2.07267 -0.00005 -0.00006 -0.00007 -0.00013 2.07255 R15 2.06931 -0.00001 -0.00001 -0.00003 -0.00005 2.06926 A1 1.97338 0.00002 0.00023 -0.00013 0.00010 1.97349 A2 1.92189 0.00001 0.00005 -0.00001 0.00004 1.92193 A3 1.92595 0.00001 -0.00020 0.00031 0.00011 1.92606 A4 1.89323 -0.00001 0.00008 -0.00012 -0.00004 1.89319 A5 1.87501 -0.00002 -0.00015 -0.00005 -0.00021 1.87480 A6 1.87089 -0.00001 -0.00001 0.00000 -0.00001 1.87088 A7 1.97751 -0.00003 -0.00016 -0.00002 -0.00018 1.97733 A8 1.87833 0.00001 0.00011 0.00003 0.00014 1.87847 A9 1.86222 0.00002 -0.00003 0.00004 0.00000 1.86222 A10 1.91844 0.00000 -0.00017 -0.00002 -0.00019 1.91825 A11 2.01101 0.00001 0.00037 -0.00020 0.00017 2.01118 A12 1.80435 0.00000 -0.00012 0.00020 0.00008 1.80443 A13 1.89401 0.00003 -0.00005 0.00018 0.00014 1.89414 A14 1.84405 0.00000 0.00005 0.00015 0.00020 1.84424 A15 1.84405 0.00000 0.00005 0.00015 0.00020 1.84424 A16 1.97751 -0.00003 -0.00016 -0.00002 -0.00018 1.97733 A17 1.91844 0.00000 -0.00017 -0.00002 -0.00019 1.91825 A18 2.01101 0.00001 0.00037 -0.00020 0.00017 2.01118 A19 1.87833 0.00001 0.00011 0.00003 0.00014 1.87847 A20 1.86222 0.00002 -0.00003 0.00004 0.00000 1.86222 A21 1.80435 0.00000 -0.00012 0.00020 0.00008 1.80443 A22 1.97338 0.00002 0.00023 -0.00013 0.00010 1.97349 A23 1.92595 0.00001 -0.00020 0.00031 0.00011 1.92606 A24 1.92189 0.00001 0.00005 -0.00001 0.00004 1.92193 A25 1.87501 -0.00002 -0.00015 -0.00005 -0.00021 1.87480 A26 1.89323 -0.00001 0.00008 -0.00012 -0.00004 1.89319 A27 1.87089 -0.00001 -0.00001 0.00000 -0.00001 1.87088 D1 -3.10405 0.00001 0.00059 0.00014 0.00073 -3.10332 D2 -0.97935 -0.00001 0.00035 0.00012 0.00047 -0.97888 D3 0.94772 0.00000 0.00024 0.00039 0.00062 0.94835 D4 -0.98317 0.00001 0.00088 -0.00011 0.00077 -0.98239 D5 1.14153 0.00000 0.00064 -0.00013 0.00052 1.14205 D6 3.06861 0.00000 0.00053 0.00014 0.00067 3.06928 D7 1.07875 0.00001 0.00077 0.00007 0.00085 1.07959 D8 -3.07974 0.00000 0.00054 0.00005 0.00059 -3.07915 D9 -1.15266 0.00001 0.00043 0.00032 0.00074 -1.15192 D10 -3.04951 -0.00002 -0.00167 -0.00065 -0.00231 -3.05183 D11 -1.07870 -0.00001 -0.00161 -0.00032 -0.00193 -1.08063 D12 1.13159 -0.00002 -0.00158 -0.00066 -0.00224 1.12935 D13 3.10241 0.00000 -0.00152 -0.00033 -0.00186 3.10055 D14 -0.89792 -0.00002 -0.00154 -0.00077 -0.00231 -0.90024 D15 1.07290 0.00000 -0.00148 -0.00045 -0.00193 1.07096 D16 3.04951 0.00002 0.00167 0.00065 0.00231 3.05183 D17 -1.13159 0.00002 0.00158 0.00066 0.00224 -1.12935 D18 0.89792 0.00002 0.00154 0.00077 0.00231 0.90024 D19 1.07870 0.00001 0.00161 0.00032 0.00193 1.08063 D20 -3.10241 0.00000 0.00152 0.00033 0.00186 -3.10055 D21 -1.07290 0.00000 0.00148 0.00045 0.00193 -1.07096 D22 3.10405 -0.00001 -0.00059 -0.00014 -0.00073 3.10332 D23 -1.07875 -0.00001 -0.00077 -0.00007 -0.00085 -1.07959 D24 0.98317 -0.00001 -0.00088 0.00011 -0.00077 0.98239 D25 0.97935 0.00001 -0.00035 -0.00012 -0.00047 0.97888 D26 3.07974 0.00000 -0.00054 -0.00005 -0.00059 3.07915 D27 -1.14153 0.00000 -0.00064 0.00013 -0.00052 -1.14205 D28 -0.94772 0.00000 -0.00024 -0.00039 -0.00062 -0.94835 D29 1.15266 -0.00001 -0.00043 -0.00032 -0.00074 1.15192 D30 -3.06861 0.00000 -0.00053 -0.00014 -0.00067 -3.06928 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005924 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-2.317676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044245 -0.049813 0.007094 2 6 0 0.079618 0.042719 1.530107 3 6 0 1.516390 0.175087 2.009527 4 6 0 1.524758 0.129127 3.529230 5 6 0 2.934033 0.128264 4.127073 6 1 0 2.935667 0.133673 5.224900 7 1 0 3.485645 -0.762307 3.802331 8 1 0 3.493053 1.001519 3.774993 9 1 0 0.989104 1.007339 3.935521 10 1 0 0.980298 -0.741328 3.984982 11 1 0 2.031994 -0.756750 1.677080 12 1 0 -0.510125 0.917698 1.861573 13 1 0 -0.488121 -0.829127 1.953656 14 1 0 -1.085133 -0.106738 -0.337244 15 1 0 0.429634 0.818351 -0.462765 16 1 0 0.473681 -0.942398 -0.364247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530840 0.000000 3 C 2.548706 1.520421 0.000000 4 C 3.859953 2.468277 1.520421 0.000000 5 C 5.086854 3.859953 2.548706 1.530840 0.000000 6 H 6.011576 4.670845 3.514923 2.205897 1.097842 7 H 5.231787 4.172780 2.823263 2.171247 1.096745 8 H 5.273978 4.196469 2.776158 2.166946 1.095006 9 H 4.197371 2.746575 2.163360 1.106008 2.142945 10 H 4.165510 2.729902 2.242685 1.123316 2.143236 11 H 2.756699 2.114835 1.115656 2.114835 2.756699 12 H 2.142945 1.106008 2.163360 2.746575 4.197371 13 H 2.143236 1.123316 2.242685 2.729902 4.165510 14 H 1.097842 2.205897 3.514923 4.670845 6.011576 15 H 1.095006 2.166946 2.776158 4.196469 5.273978 16 H 1.096745 2.171247 2.823263 4.172780 5.231787 6 7 8 9 10 6 H 0.000000 7 H 1.768886 0.000000 8 H 1.779344 1.764053 0.000000 9 H 2.492970 3.063022 2.509096 0.000000 10 H 2.475176 2.512084 3.065217 1.749389 0.000000 11 H 3.767825 2.574844 3.102812 3.049620 2.536280 12 H 4.878540 4.749225 4.437752 2.560661 3.079382 13 H 4.832220 4.383250 4.745343 3.079382 2.508037 14 H 6.867466 6.201441 6.252881 4.878540 4.832220 15 H 6.252881 5.479847 5.232273 4.437752 4.745343 16 H 6.201441 5.144388 5.479847 4.749225 4.383250 11 12 13 14 15 11 H 0.000000 12 H 3.049620 0.000000 13 H 2.536280 1.749389 0.000000 14 H 3.767825 2.492970 2.475176 0.000000 15 H 3.102812 2.509096 3.065217 1.779344 0.000000 16 H 2.574844 3.063022 2.512084 1.768886 1.764053 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001822 -0.314264 2.543427 2 6 0 -0.001822 0.478981 1.234139 3 6 0 -0.142930 -0.397758 0.000000 4 6 0 -0.001822 0.478981 -1.234139 5 6 0 -0.001822 -0.314264 -2.543427 6 1 0 0.061714 0.324935 -3.433733 7 1 0 0.851215 -1.002995 -2.572194 8 1 0 -0.910389 -0.921106 -2.616136 9 1 0 -0.837841 1.201610 -1.280331 10 1 0 0.910068 1.134648 -1.254018 11 1 0 0.751774 -1.064237 0.000000 12 1 0 -0.837841 1.201610 1.280331 13 1 0 0.910068 1.134648 1.254018 14 1 0 0.061714 0.324935 3.433733 15 1 0 -0.910389 -0.921106 2.616136 16 1 0 0.851215 -1.002995 2.572194 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4465998 1.9725345 1.8748837 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9837963492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.001822 -0.314264 2.543427 2 C 2 1.9255 1.100 -0.001822 0.478981 1.234139 3 C 3 1.9255 1.100 -0.142930 -0.397758 0.000000 4 C 4 1.9255 1.100 -0.001822 0.478981 -1.234139 5 C 5 1.9255 1.100 -0.001822 -0.314264 -2.543427 6 H 6 1.4430 1.100 0.061714 0.324935 -3.433733 7 H 7 1.4430 1.100 0.851215 -1.002995 -2.572194 8 H 8 1.4430 1.100 -0.910389 -0.921106 -2.616136 9 H 9 1.4430 1.100 -0.837841 1.201610 -1.280331 10 H 10 1.4430 1.100 0.910068 1.134648 -1.254018 11 H 11 1.4430 1.100 0.751774 -1.064237 0.000000 12 H 12 1.4430 1.100 -0.837841 1.201610 1.280331 13 H 13 1.4430 1.100 0.910068 1.134648 1.254018 14 H 14 1.4430 1.100 0.061714 0.324935 3.433733 15 H 15 1.4430 1.100 -0.910389 -0.921106 2.616136 16 H 16 1.4430 1.100 0.851215 -1.002995 2.572194 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.20D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001146 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=17008629. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 5.37D-15 for 983 523. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-11 for 1074 882. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711497914 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0006 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 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 = 0.2739679287D-01 E2= -0.7821984226D-01 alpha-beta T2 = 0.1739601343D+00 E2= -0.5087621636D+00 beta-beta T2 = 0.2739679287D-01 E2= -0.7821984226D-01 ANorm= 0.1108491642D+01 E2 = -0.6652018481D+00 EUMP2 = -0.19637669976167D+03 IDoAtm=1111111111111111 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=16961974. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.22D-03 Max=3.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=4.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.44D-05 Max=6.65D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.24D-06 Max=5.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.31D-07 Max=2.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=7.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=2.71D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=5.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 -0.000001908 -0.000001622 0.000007767 2 6 0.000015254 0.000011573 -0.000002591 3 6 -0.000002746 -0.000016914 0.000002716 4 6 0.000006779 0.000011066 -0.000014314 5 6 -0.000007900 -0.000001980 -0.000000521 6 1 0.000003099 0.000002026 0.000004628 7 1 -0.000010261 -0.000011606 0.000009877 8 1 0.000010481 -0.000010690 -0.000006930 9 1 0.000016543 0.000007910 -0.000008340 10 1 -0.000011610 0.000010991 0.000013250 11 1 -0.000008540 0.000001658 0.000006102 12 1 0.000012787 0.000007686 -0.000013536 13 1 -0.000016667 0.000010689 0.000006254 14 1 -0.000003498 0.000001632 -0.000004497 15 1 0.000010306 -0.000010701 -0.000007172 16 1 -0.000012118 -0.000011717 0.000007309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016914 RMS 0.000009418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012713 RMS 0.000003904 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.24D-06 DEPred=-2.32D-07 R= 5.35D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 4.2426D-01 2.3635D-02 Trust test= 5.35D+00 RLast= 7.88D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00327 0.00329 0.00349 0.00563 0.03167 Eigenvalues --- 0.03790 0.03993 0.05089 0.05279 0.05356 Eigenvalues --- 0.05404 0.05635 0.05641 0.09281 0.09351 Eigenvalues --- 0.09785 0.12567 0.12928 0.15803 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.16637 0.21817 Eigenvalues --- 0.21874 0.23690 0.28566 0.29144 0.29283 Eigenvalues --- 0.30092 0.31102 0.31604 0.31734 0.31912 Eigenvalues --- 0.31995 0.32010 0.32065 0.32153 0.32502 Eigenvalues --- 0.32586 0.33214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95817 0.02893 0.00943 0.00346 Iteration 1 RMS(Cart)= 0.00009216 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R2 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 R3 2.06926 0.00000 0.00000 0.00001 0.00001 2.06927 R4 2.07255 0.00000 0.00000 -0.00001 -0.00001 2.07254 R5 2.87318 0.00000 0.00001 -0.00002 0.00000 2.87318 R6 2.09005 -0.00001 0.00000 -0.00003 -0.00003 2.09002 R7 2.12276 0.00001 0.00000 0.00002 0.00002 2.12278 R8 2.87318 0.00000 0.00001 -0.00002 0.00000 2.87318 R9 2.10828 -0.00001 0.00001 -0.00005 -0.00004 2.10824 R10 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R11 2.09005 -0.00001 0.00000 -0.00003 -0.00003 2.09002 R12 2.12276 0.00001 0.00000 0.00002 0.00002 2.12278 R13 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 R14 2.07255 0.00000 0.00000 -0.00001 -0.00001 2.07254 R15 2.06926 0.00000 0.00000 0.00001 0.00001 2.06927 A1 1.97349 0.00000 0.00001 0.00001 0.00002 1.97351 A2 1.92193 0.00000 0.00000 0.00001 0.00001 1.92193 A3 1.92606 0.00000 -0.00001 0.00001 0.00000 1.92605 A4 1.89319 0.00000 0.00001 -0.00001 0.00000 1.89319 A5 1.87480 0.00000 0.00000 -0.00003 -0.00004 1.87477 A6 1.87088 0.00000 0.00000 0.00001 0.00001 1.87089 A7 1.97733 0.00001 -0.00001 0.00005 0.00005 1.97738 A8 1.87847 -0.00001 0.00001 -0.00007 -0.00006 1.87841 A9 1.86222 -0.00001 -0.00001 0.00000 -0.00001 1.86221 A10 1.91825 0.00000 -0.00001 -0.00001 -0.00002 1.91823 A11 2.01118 0.00000 0.00002 0.00003 0.00005 2.01123 A12 1.80443 0.00000 -0.00001 -0.00001 -0.00002 1.80442 A13 1.89414 0.00000 -0.00001 0.00004 0.00003 1.89417 A14 1.84424 0.00000 0.00000 0.00007 0.00007 1.84431 A15 1.84424 0.00000 0.00000 0.00007 0.00007 1.84431 A16 1.97733 0.00001 -0.00001 0.00005 0.00005 1.97738 A17 1.91825 0.00000 -0.00001 -0.00001 -0.00002 1.91823 A18 2.01118 0.00000 0.00002 0.00003 0.00005 2.01123 A19 1.87847 -0.00001 0.00001 -0.00007 -0.00006 1.87841 A20 1.86222 -0.00001 -0.00001 0.00000 -0.00001 1.86221 A21 1.80443 0.00000 -0.00001 -0.00001 -0.00002 1.80442 A22 1.97349 0.00000 0.00001 0.00001 0.00002 1.97351 A23 1.92606 0.00000 -0.00001 0.00001 0.00000 1.92605 A24 1.92193 0.00000 0.00000 0.00001 0.00001 1.92193 A25 1.87480 0.00000 0.00000 -0.00003 -0.00004 1.87477 A26 1.89319 0.00000 0.00001 -0.00001 0.00000 1.89319 A27 1.87088 0.00000 0.00000 0.00001 0.00001 1.87089 D1 -3.10332 0.00000 0.00001 0.00013 0.00014 -3.10318 D2 -0.97888 0.00000 0.00000 0.00010 0.00010 -0.97878 D3 0.94835 0.00000 -0.00001 0.00006 0.00005 0.94840 D4 -0.98239 0.00000 0.00002 0.00014 0.00016 -0.98223 D5 1.14205 0.00000 0.00001 0.00011 0.00012 1.14217 D6 3.06928 0.00000 0.00001 0.00006 0.00007 3.06935 D7 1.07959 0.00000 0.00001 0.00016 0.00017 1.07977 D8 -3.07915 0.00000 0.00000 0.00013 0.00013 -3.07902 D9 -1.15192 0.00000 0.00000 0.00008 0.00008 -1.15184 D10 -3.05183 0.00000 0.00002 -0.00002 0.00000 -3.05183 D11 -1.08063 0.00000 0.00001 0.00011 0.00013 -1.08050 D12 1.12935 0.00000 0.00002 0.00004 0.00006 1.12941 D13 3.10055 0.00000 0.00001 0.00018 0.00019 3.10074 D14 -0.90024 0.00000 0.00002 0.00005 0.00007 -0.90017 D15 1.07096 0.00000 0.00001 0.00018 0.00019 1.07116 D16 3.05183 0.00000 -0.00002 0.00002 0.00000 3.05183 D17 -1.12935 0.00000 -0.00002 -0.00004 -0.00006 -1.12941 D18 0.90024 0.00000 -0.00002 -0.00005 -0.00007 0.90017 D19 1.08063 0.00000 -0.00001 -0.00011 -0.00013 1.08050 D20 -3.10055 0.00000 -0.00001 -0.00018 -0.00019 -3.10074 D21 -1.07096 0.00000 -0.00001 -0.00018 -0.00019 -1.07116 D22 3.10332 0.00000 -0.00001 -0.00013 -0.00014 3.10318 D23 -1.07959 0.00000 -0.00001 -0.00016 -0.00017 -1.07977 D24 0.98239 0.00000 -0.00002 -0.00014 -0.00016 0.98223 D25 0.97888 0.00000 0.00000 -0.00010 -0.00010 0.97878 D26 3.07915 0.00000 0.00000 -0.00013 -0.00013 3.07902 D27 -1.14205 0.00000 -0.00001 -0.00011 -0.00012 -1.14217 D28 -0.94835 0.00000 0.00001 -0.00006 -0.00005 -0.94840 D29 1.15192 0.00000 0.00000 -0.00008 -0.00008 1.15184 D30 -3.06928 0.00000 -0.00001 -0.00006 -0.00007 -3.06935 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-4.664573D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,15) 1.095 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5204 -DE/DX = 0.0 ! ! R6 R(2,12) 1.106 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1233 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5204 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1157 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5308 -DE/DX = 0.0 ! ! R11 R(4,9) 1.106 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1233 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,8) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.0725 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.1183 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.355 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4719 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.4182 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.1935 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2929 -DE/DX = 0.0 ! ! A8 A(1,2,12) 107.6282 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.6974 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.9078 -DE/DX = 0.0 ! ! A11 A(3,2,13) 115.232 -DE/DX = 0.0 ! ! A12 A(12,2,13) 103.3864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5263 -DE/DX = 0.0 ! ! A14 A(2,3,11) 105.6673 -DE/DX = 0.0 ! ! A15 A(4,3,11) 105.6673 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.2929 -DE/DX = 0.0 ! ! A17 A(3,4,9) 109.9078 -DE/DX = 0.0 ! ! A18 A(3,4,10) 115.232 -DE/DX = 0.0 ! ! A19 A(5,4,9) 107.6282 -DE/DX = 0.0 ! ! A20 A(5,4,10) 106.6974 -DE/DX = 0.0 ! ! A21 A(9,4,10) 103.3864 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.0725 -DE/DX = 0.0 ! ! A23 A(4,5,7) 110.355 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.1183 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.4182 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.4719 -DE/DX = 0.0 ! ! A27 A(7,5,8) 107.1935 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -177.8073 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -56.0858 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 54.3363 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -56.287 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 65.4345 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 175.8566 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.8562 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -176.4223 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -66.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.8568 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -61.9154 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 64.707 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) 177.6483 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -51.5797 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 61.3616 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 174.8568 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -64.707 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 51.5797 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 61.9154 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -177.6483 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -61.3616 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 177.8073 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -61.8562 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 56.287 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.0858 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 176.4223 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -65.4345 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -54.3363 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 66.0001 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -175.8566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044245 -0.049813 0.007094 2 6 0 0.079618 0.042719 1.530107 3 6 0 1.516390 0.175087 2.009527 4 6 0 1.524758 0.129127 3.529230 5 6 0 2.934033 0.128264 4.127073 6 1 0 2.935667 0.133673 5.224900 7 1 0 3.485645 -0.762307 3.802331 8 1 0 3.493053 1.001519 3.774993 9 1 0 0.989104 1.007339 3.935521 10 1 0 0.980298 -0.741328 3.984982 11 1 0 2.031994 -0.756750 1.677080 12 1 0 -0.510125 0.917698 1.861573 13 1 0 -0.488121 -0.829127 1.953656 14 1 0 -1.085133 -0.106738 -0.337244 15 1 0 0.429634 0.818351 -0.462765 16 1 0 0.473681 -0.942398 -0.364247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530840 0.000000 3 C 2.548706 1.520421 0.000000 4 C 3.859953 2.468277 1.520421 0.000000 5 C 5.086854 3.859953 2.548706 1.530840 0.000000 6 H 6.011576 4.670845 3.514923 2.205897 1.097842 7 H 5.231787 4.172780 2.823263 2.171247 1.096745 8 H 5.273978 4.196469 2.776158 2.166946 1.095006 9 H 4.197371 2.746575 2.163360 1.106008 2.142945 10 H 4.165510 2.729902 2.242685 1.123316 2.143236 11 H 2.756699 2.114835 1.115656 2.114835 2.756699 12 H 2.142945 1.106008 2.163360 2.746575 4.197371 13 H 2.143236 1.123316 2.242685 2.729902 4.165510 14 H 1.097842 2.205897 3.514923 4.670845 6.011576 15 H 1.095006 2.166946 2.776158 4.196469 5.273978 16 H 1.096745 2.171247 2.823263 4.172780 5.231787 6 7 8 9 10 6 H 0.000000 7 H 1.768886 0.000000 8 H 1.779344 1.764053 0.000000 9 H 2.492970 3.063022 2.509096 0.000000 10 H 2.475176 2.512084 3.065217 1.749389 0.000000 11 H 3.767825 2.574844 3.102812 3.049620 2.536280 12 H 4.878540 4.749225 4.437752 2.560661 3.079382 13 H 4.832220 4.383250 4.745343 3.079382 2.508037 14 H 6.867466 6.201441 6.252881 4.878540 4.832220 15 H 6.252881 5.479847 5.232273 4.437752 4.745343 16 H 6.201441 5.144388 5.479847 4.749225 4.383250 11 12 13 14 15 11 H 0.000000 12 H 3.049620 0.000000 13 H 2.536280 1.749389 0.000000 14 H 3.767825 2.492970 2.475176 0.000000 15 H 3.102812 2.509096 3.065217 1.779344 0.000000 16 H 2.574844 3.063022 2.512084 1.768886 1.764053 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001822 -0.314264 2.543427 2 6 0 -0.001822 0.478981 1.234139 3 6 0 -0.142930 -0.397758 0.000000 4 6 0 -0.001822 0.478981 -1.234139 5 6 0 -0.001822 -0.314264 -2.543427 6 1 0 0.061714 0.324935 -3.433733 7 1 0 0.851215 -1.002995 -2.572194 8 1 0 -0.910389 -0.921106 -2.616136 9 1 0 -0.837841 1.201610 -1.280331 10 1 0 0.910068 1.134648 -1.254018 11 1 0 0.751774 -1.064237 0.000000 12 1 0 -0.837841 1.201610 1.280331 13 1 0 0.910068 1.134648 1.254018 14 1 0 0.061714 0.324935 3.433733 15 1 0 -0.910389 -0.921106 2.616136 16 1 0 0.851215 -1.002995 2.572194 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4465998 1.9725345 1.8748837 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18545 -11.18545 -11.17080 -11.17079 -11.08123 Alpha occ. eigenvalues -- -1.01055 -0.97305 -0.86011 -0.77290 -0.69049 Alpha occ. eigenvalues -- -0.57688 -0.55602 -0.55355 -0.51694 -0.49380 Alpha occ. eigenvalues -- -0.46492 -0.45003 -0.42858 -0.38299 -0.37932 Alpha occ. eigenvalues -- -0.19595 Alpha virt. eigenvalues -- 0.26495 0.26808 0.30014 0.30874 0.33359 Alpha virt. eigenvalues -- 0.34309 0.34443 0.36786 0.37646 0.37764 Alpha virt. eigenvalues -- 0.37953 0.43166 0.48015 0.51259 0.51279 Alpha virt. eigenvalues -- 0.73658 0.76998 0.78440 0.78536 0.79955 Alpha virt. eigenvalues -- 0.85525 0.90924 0.93518 0.98372 0.98500 Alpha virt. eigenvalues -- 0.99374 1.01871 1.10357 1.12583 1.15269 Alpha virt. eigenvalues -- 1.18548 1.19020 1.19463 1.20872 1.22880 Alpha virt. eigenvalues -- 1.23751 1.24186 1.25999 1.26496 1.27754 Alpha virt. eigenvalues -- 1.28897 1.31847 1.58761 1.63336 1.75543 Alpha virt. eigenvalues -- 1.79345 1.80271 1.90898 1.92213 2.07413 Alpha virt. eigenvalues -- 2.10353 2.26549 2.28380 2.29493 2.34169 Alpha virt. eigenvalues -- 2.35017 2.38027 2.42992 2.47457 2.54955 Alpha virt. eigenvalues -- 2.58080 2.64271 2.68003 2.68797 2.75998 Alpha virt. eigenvalues -- 2.82596 2.84544 2.97162 2.98986 3.15730 Alpha virt. eigenvalues -- 3.25204 4.60098 4.67050 4.77267 4.87279 Alpha virt. eigenvalues -- 5.03683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130814 0.346284 -0.062004 0.005105 -0.000095 0.000001 2 C 0.346284 5.015053 0.414781 -0.076937 0.005105 -0.000171 3 C -0.062004 0.414781 5.641720 0.414781 -0.062004 0.004096 4 C 0.005105 -0.076937 0.414781 5.015053 0.346284 -0.037078 5 C -0.000095 0.005105 -0.062004 0.346284 5.130814 0.379906 6 H 0.000001 -0.000171 0.004096 -0.037078 0.379906 0.600849 7 H -0.000001 -0.000068 -0.003646 -0.038588 0.389012 -0.034389 8 H -0.000004 -0.000044 0.009539 -0.039564 0.373417 -0.029297 9 H -0.000003 -0.006661 -0.043291 0.382148 -0.041661 -0.003829 10 H -0.000070 -0.006377 -0.074259 0.366590 -0.058140 0.001120 11 H -0.005796 -0.077911 0.370286 -0.077911 -0.005796 -0.000112 12 H -0.041661 0.382148 -0.043291 -0.006661 -0.000003 -0.000003 13 H -0.058140 0.366590 -0.074259 -0.006377 -0.000070 0.000024 14 H 0.379906 -0.037078 0.004096 -0.000171 0.000001 0.000000 15 H 0.373417 -0.039564 0.009539 -0.000044 -0.000004 0.000000 16 H 0.389012 -0.038588 -0.003646 -0.000068 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000004 -0.000003 -0.000070 -0.005796 -0.041661 2 C -0.000068 -0.000044 -0.006661 -0.006377 -0.077911 0.382148 3 C -0.003646 0.009539 -0.043291 -0.074259 0.370286 -0.043291 4 C -0.038588 -0.039564 0.382148 0.366590 -0.077911 -0.006661 5 C 0.389012 0.373417 -0.041661 -0.058140 -0.005796 -0.000003 6 H -0.034389 -0.029297 -0.003829 0.001120 -0.000112 -0.000003 7 H 0.591851 -0.032985 0.005646 -0.005349 0.004591 0.000005 8 H -0.032985 0.595350 -0.006064 0.007625 -0.000446 -0.000021 9 H 0.005646 -0.006064 0.691262 -0.063116 0.007820 0.004910 10 H -0.005349 0.007625 -0.063116 0.787931 -0.006251 -0.001354 11 H 0.004591 -0.000446 0.007820 -0.006251 0.827270 0.007820 12 H 0.000005 -0.000021 0.004910 -0.001354 0.007820 0.691262 13 H -0.000008 0.000045 -0.001354 0.015841 -0.006251 -0.063116 14 H 0.000000 0.000000 -0.000003 0.000024 -0.000112 -0.003829 15 H 0.000000 0.000003 -0.000021 0.000045 -0.000446 -0.006064 16 H -0.000001 0.000000 0.000005 -0.000008 0.004591 0.005646 13 14 15 16 1 C -0.058140 0.379906 0.373417 0.389012 2 C 0.366590 -0.037078 -0.039564 -0.038588 3 C -0.074259 0.004096 0.009539 -0.003646 4 C -0.006377 -0.000171 -0.000044 -0.000068 5 C -0.000070 0.000001 -0.000004 -0.000001 6 H 0.000024 0.000000 0.000000 0.000000 7 H -0.000008 0.000000 0.000000 -0.000001 8 H 0.000045 0.000000 0.000003 0.000000 9 H -0.001354 -0.000003 -0.000021 0.000005 10 H 0.015841 0.000024 0.000045 -0.000008 11 H -0.006251 -0.000112 -0.000446 0.004591 12 H -0.063116 -0.003829 -0.006064 0.005646 13 H 0.787931 0.001120 0.007625 -0.005349 14 H 0.001120 0.600849 -0.029297 -0.034389 15 H 0.007625 -0.029297 0.595350 -0.032985 16 H -0.005349 -0.034389 -0.032985 0.591851 Mulliken charges: 1 1 C -0.456766 2 C -0.246562 3 C -0.502438 4 C -0.246562 5 C -0.456766 6 H 0.118883 7 H 0.123928 8 H 0.122446 9 H 0.074213 10 H 0.035749 11 H -0.041344 12 H 0.074213 13 H 0.035749 14 H 0.118883 15 H 0.122446 16 H 0.123928 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091510 2 C -0.136599 3 C -0.543782 4 C -0.136599 5 C -0.091510 Electronic spatial extent (au): = 720.8109 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1637 Y= 1.6760 Z= 0.0000 Tot= 2.0404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5054 YY= -42.4343 ZZ= -45.5534 XY= -2.0645 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3256 YY= 0.3967 ZZ= -2.7224 XY= -2.0645 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1451 YYY= 2.1008 ZZZ= 0.0000 XYY= 0.7330 XXY= 0.7083 XXZ= 0.0000 XZZ= -0.1810 YZZ= 1.8278 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.6246 YYYY= -135.8199 ZZZZ= -916.3285 XXXY= -2.0381 XXXZ= 0.0000 YYYX= -2.6367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.1766 XXZZ= -157.1279 YYZZ= -168.1998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9412 N-N= 1.749837963492D+02 E-N=-8.136253798065D+02 KE= 1.956037428737D+02 Symmetry A' KE= 1.155650499379D+02 Symmetry A" KE= 8.003869293576D+01 B after Tr= -0.029849 -0.033688 0.023033 Rot= 0.999997 -0.001318 -0.000079 -0.001823 Ang= -0.26 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,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.53084049 B2=1.52042123 B3=1.52042123 B4=1.53084049 B5=1.09784186 B6=1.09674497 B7=1.095006 B8=1.10600806 B9=1.12331558 B10=1.11565616 B11=1.10600806 B12=1.12331558 B13=1.09784186 B14=1.095006 B15=1.09674497 A1=113.29286239 A2=108.52634717 A3=113.29286239 A4=113.07245015 A5=110.35502539 A6=110.11828311 A7=107.62818269 A8=106.69741764 A9=105.66730874 A10=107.62818269 A11=106.69741764 A12=113.07245015 A13=110.11828311 A14=110.35502539 D1=-174.8568098 D2=174.8568098 D3=177.80732085 D4=-61.85623197 D5=56.28698895 D6=56.0858161 D7=-54.33631661 D8=-61.91544842 D9=121.72150475 D10=-127.85636254 D11=-177.80732085 D12=-56.28698895 D13=61.85623197 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C5H11(1-)\ZDANOVSKAIA\21-Ma r-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\Pentane conj. base\\-1,1\C,-0.0440917196,-0.0514039372,0.0070 514622\C,0.0797714327,0.0411277625,1.530064397\C,1.5165440978,0.173495 5168,2.0094846804\C,1.5249115069,0.1275354478,3.5291880661\C,2.9341866 215,0.1266730134,4.1270304392\H,2.9358211466,0.1320819984,5.2248577582 \H,3.4857985941,-0.7638978991,3.8022886705\H,3.4932069983,0.9999278314 ,3.7749503737\H,0.9892581062,1.0057480951,3.9354783583\H,0.9804513003, -0.7429192052,3.9849398352\H,2.03214813,-0.7583415437,1.6770379308\H,- 0.5099714539,0.9161062961,1.8615304052\H,-0.487967466,-0.830718768,1.9 536137623\H,-1.0849795531,-0.1083293553,-0.3372866944\H,0.4297880118,0 .816760159,-0.4628072758\H,0.4738346944,-0.9439889736,-0.364288971\\Ve rsion=EM64L-G09RevD.01\State=1-A'\HF=-195.7114979\MP2=-196.3766998\RMS D=7.371e-09\RMSF=9.418e-06\Dipole=-0.4950191,-0.3950038,0.374916\PG=CS [SG(C1H1),X(C4H10)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 2 minutes 49.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:10:35 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-13362/350788/Gau-14658.chk" ------------------ Pentane conj. base ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0442454053,-0.0498126146,0.0070937782 C,0,0.0796177469,0.0427190852,1.5301067129 C,0,1.5163904121,0.1750868395,2.0095269964 C,0,1.5247578212,0.1291267705,3.5292303821 C,0,2.9340329358,0.1282643361,4.1270727552 H,0,2.9356674609,0.1336733211,5.2249000742 H,0,3.4856449084,-0.7623065764,3.8023309865 H,0,3.4930533126,1.0015191541,3.7749926897 H,0,0.9891044205,1.0073394178,3.9355206743 H,0,0.9802976146,-0.7413278826,3.9849821512 H,0,2.0319944442,-0.756750221,1.6770802468 H,0,-0.5101251396,0.9176976188,1.8615727212 H,0,-0.4881211518,-0.8291274453,1.9536560783 H,0,-1.0851332388,-0.1067380327,-0.3372443785 H,0,0.429634326,0.8183514816,-0.4627649598 H,0,0.4736810087,-0.9423976509,-0.364246655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5204 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.106 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1233 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5204 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1157 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5308 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.106 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1233 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.0725 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.1183 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.355 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.4719 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.4182 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.1935 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2929 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 107.6282 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 106.6974 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.9078 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 115.232 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 103.3864 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.5263 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 105.6673 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 105.6673 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.2929 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 109.9078 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 115.232 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 107.6282 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 106.6974 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 103.3864 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.0725 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 110.355 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 110.1183 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 107.4182 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.4719 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 107.1935 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -177.8073 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -56.0858 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 54.3363 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -56.287 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 65.4345 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 175.8566 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 61.8562 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -176.4223 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -66.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -174.8568 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -61.9154 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) 64.707 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,11) 177.6483 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,4) -51.5797 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,11) 61.3616 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 174.8568 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -64.707 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 51.5797 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 61.9154 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) -177.6483 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -61.3616 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 177.8073 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -61.8562 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 56.287 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 56.0858 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 176.4223 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -65.4345 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -54.3363 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 66.0001 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -175.8566 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 -0.044245 -0.049813 0.007094 2 6 0 0.079618 0.042719 1.530107 3 6 0 1.516390 0.175087 2.009527 4 6 0 1.524758 0.129127 3.529230 5 6 0 2.934033 0.128264 4.127073 6 1 0 2.935667 0.133673 5.224900 7 1 0 3.485645 -0.762307 3.802331 8 1 0 3.493053 1.001519 3.774993 9 1 0 0.989104 1.007339 3.935521 10 1 0 0.980298 -0.741328 3.984982 11 1 0 2.031994 -0.756750 1.677080 12 1 0 -0.510125 0.917698 1.861573 13 1 0 -0.488121 -0.829127 1.953656 14 1 0 -1.085133 -0.106738 -0.337244 15 1 0 0.429634 0.818351 -0.462765 16 1 0 0.473681 -0.942398 -0.364247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530840 0.000000 3 C 2.548706 1.520421 0.000000 4 C 3.859953 2.468277 1.520421 0.000000 5 C 5.086854 3.859953 2.548706 1.530840 0.000000 6 H 6.011576 4.670845 3.514923 2.205897 1.097842 7 H 5.231787 4.172780 2.823263 2.171247 1.096745 8 H 5.273978 4.196469 2.776158 2.166946 1.095006 9 H 4.197371 2.746575 2.163360 1.106008 2.142945 10 H 4.165510 2.729902 2.242685 1.123316 2.143236 11 H 2.756699 2.114835 1.115656 2.114835 2.756699 12 H 2.142945 1.106008 2.163360 2.746575 4.197371 13 H 2.143236 1.123316 2.242685 2.729902 4.165510 14 H 1.097842 2.205897 3.514923 4.670845 6.011576 15 H 1.095006 2.166946 2.776158 4.196469 5.273978 16 H 1.096745 2.171247 2.823263 4.172780 5.231787 6 7 8 9 10 6 H 0.000000 7 H 1.768886 0.000000 8 H 1.779344 1.764053 0.000000 9 H 2.492970 3.063022 2.509096 0.000000 10 H 2.475176 2.512084 3.065217 1.749389 0.000000 11 H 3.767825 2.574844 3.102812 3.049620 2.536280 12 H 4.878540 4.749225 4.437752 2.560661 3.079382 13 H 4.832220 4.383250 4.745343 3.079382 2.508037 14 H 6.867466 6.201441 6.252881 4.878540 4.832220 15 H 6.252881 5.479847 5.232273 4.437752 4.745343 16 H 6.201441 5.144388 5.479847 4.749225 4.383250 11 12 13 14 15 11 H 0.000000 12 H 3.049620 0.000000 13 H 2.536280 1.749389 0.000000 14 H 3.767825 2.492970 2.475176 0.000000 15 H 3.102812 2.509096 3.065217 1.779344 0.000000 16 H 2.574844 3.063022 2.512084 1.768886 1.764053 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001822 -0.314264 2.543427 2 6 0 -0.001822 0.478981 1.234139 3 6 0 -0.142930 -0.397758 0.000000 4 6 0 -0.001822 0.478981 -1.234139 5 6 0 -0.001822 -0.314264 -2.543427 6 1 0 0.061714 0.324935 -3.433733 7 1 0 0.851215 -1.002995 -2.572194 8 1 0 -0.910389 -0.921106 -2.616136 9 1 0 -0.837841 1.201610 -1.280331 10 1 0 0.910068 1.134648 -1.254018 11 1 0 0.751774 -1.064237 0.000000 12 1 0 -0.837841 1.201610 1.280331 13 1 0 0.910068 1.134648 1.254018 14 1 0 0.061714 0.324935 3.433733 15 1 0 -0.910389 -0.921106 2.616136 16 1 0 0.851215 -1.002995 2.572194 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4465998 1.9725345 1.8748837 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9837963492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 16. 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 -0.001822 -0.314264 2.543427 2 C 2 1.9255 1.100 -0.001822 0.478981 1.234139 3 C 3 1.9255 1.100 -0.142930 -0.397758 0.000000 4 C 4 1.9255 1.100 -0.001822 0.478981 -1.234139 5 C 5 1.9255 1.100 -0.001822 -0.314264 -2.543427 6 H 6 1.4430 1.100 0.061714 0.324935 -3.433733 7 H 7 1.4430 1.100 0.851215 -1.002995 -2.572194 8 H 8 1.4430 1.100 -0.910389 -0.921106 -2.616136 9 H 9 1.4430 1.100 -0.837841 1.201610 -1.280331 10 H 10 1.4430 1.100 0.910068 1.134648 -1.254018 11 H 11 1.4430 1.100 0.751774 -1.064237 0.000000 12 H 12 1.4430 1.100 -0.837841 1.201610 1.280331 13 H 13 1.4430 1.100 0.910068 1.134648 1.254018 14 H 14 1.4430 1.100 0.061714 0.324935 3.433733 15 H 15 1.4430 1.100 -0.910389 -0.921106 2.616136 16 H 16 1.4430 1.100 0.851215 -1.002995 2.572194 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.20D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/350788/Gau-14658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=17008629. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 5.70D-15 for 983 523. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-11 for 1074 882. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711497914 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0006 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 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 3145716 words. Estimated scratch disk usage= 15283241 words. Actual scratch disk usage= 14531625 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 = 0.2739679282D-01 E2= -0.7821984222D-01 alpha-beta T2 = 0.1739601342D+00 E2= -0.5087621636D+00 beta-beta T2 = 0.2739679282D-01 E2= -0.7821984222D-01 ANorm= 0.1108491642D+01 E2 = -0.6652018481D+00 EUMP2 = -0.19637669976163D+03 G2DrvN: will do 17 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=1111111111111111 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=16961974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 3.13D-15 1.96D-09 XBig12= 1.53D+01 1.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.13D-15 1.96D-09 XBig12= 3.28D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 3.13D-15 1.96D-09 XBig12= 3.95D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 3.13D-15 1.96D-09 XBig12= 2.47D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 3.13D-15 1.96D-09 XBig12= 1.47D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 3.13D-15 1.96D-09 XBig12= 5.47D-10 3.53D-06. 20 vectors produced by pass 6 Test12= 3.13D-15 1.96D-09 XBig12= 1.87D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 3.13D-15 1.96D-09 XBig12= 7.15D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.54D-15 Solved reduced A of dimension 311 with 51 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 = 5094432 In DefCFB: NBatch= 1 ICI= 21 ICA= 76 LFMax= 19 Large arrays: LIAPS= 60067056 LIARS= 16255260 words. Semi-Direct transformation. ModeAB= 4 MOrb= 21 LenV= 33197057 LASXX= 8051631 LTotXX= 8051631 LenRXX= 16366686 LTotAB= 8315055 MaxLAS= 5112870 LenRXY= 0 NonZer= 24418317 LenScr= 37404672 LnRSAI= 5112870 LnScr1= 8431104 LExtra= 0 Total= 67315332 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 = 0.2739679282D-01 E2= -0.7821984222D-01 alpha-beta T2 = 0.1739601342D+00 E2= -0.5087621636D+00 beta-beta T2 = 0.2739679282D-01 E2= -0.7821984222D-01 ANorm= 0.1567643914D+01 E2 = -0.6652018481D+00 EUMP2 = -0.19637669976163D+03 IDoAtm=1111111111111111 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=4.22D-03 Max=3.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=4.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.44D-05 Max=6.65D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.24D-06 Max=5.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.31D-07 Max=2.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=7.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=2.71D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=5.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 17 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= 23415762. 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 (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18545 -11.18545 -11.17080 -11.17079 -11.08123 Alpha occ. eigenvalues -- -1.01055 -0.97305 -0.86011 -0.77290 -0.69049 Alpha occ. eigenvalues -- -0.57688 -0.55602 -0.55355 -0.51694 -0.49380 Alpha occ. eigenvalues -- -0.46492 -0.45003 -0.42858 -0.38299 -0.37932 Alpha occ. eigenvalues -- -0.19595 Alpha virt. eigenvalues -- 0.26495 0.26808 0.30014 0.30874 0.33359 Alpha virt. eigenvalues -- 0.34309 0.34443 0.36786 0.37646 0.37764 Alpha virt. eigenvalues -- 0.37953 0.43166 0.48015 0.51259 0.51279 Alpha virt. eigenvalues -- 0.73658 0.76998 0.78440 0.78536 0.79955 Alpha virt. eigenvalues -- 0.85525 0.90924 0.93518 0.98372 0.98500 Alpha virt. eigenvalues -- 0.99374 1.01871 1.10357 1.12583 1.15269 Alpha virt. eigenvalues -- 1.18548 1.19020 1.19463 1.20872 1.22880 Alpha virt. eigenvalues -- 1.23751 1.24186 1.25999 1.26496 1.27754 Alpha virt. eigenvalues -- 1.28897 1.31847 1.58761 1.63336 1.75543 Alpha virt. eigenvalues -- 1.79345 1.80271 1.90898 1.92213 2.07413 Alpha virt. eigenvalues -- 2.10353 2.26549 2.28380 2.29493 2.34169 Alpha virt. eigenvalues -- 2.35017 2.38027 2.42992 2.47457 2.54955 Alpha virt. eigenvalues -- 2.58080 2.64271 2.68003 2.68797 2.75998 Alpha virt. eigenvalues -- 2.82596 2.84544 2.97162 2.98986 3.15730 Alpha virt. eigenvalues -- 3.25204 4.60098 4.67050 4.77267 4.87279 Alpha virt. eigenvalues -- 5.03683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130814 0.346284 -0.062004 0.005105 -0.000095 0.000001 2 C 0.346284 5.015053 0.414781 -0.076937 0.005105 -0.000171 3 C -0.062004 0.414781 5.641720 0.414781 -0.062004 0.004096 4 C 0.005105 -0.076937 0.414781 5.015053 0.346284 -0.037078 5 C -0.000095 0.005105 -0.062004 0.346284 5.130814 0.379906 6 H 0.000001 -0.000171 0.004096 -0.037078 0.379906 0.600849 7 H -0.000001 -0.000068 -0.003646 -0.038588 0.389012 -0.034389 8 H -0.000004 -0.000044 0.009539 -0.039564 0.373417 -0.029297 9 H -0.000003 -0.006661 -0.043291 0.382148 -0.041661 -0.003829 10 H -0.000070 -0.006377 -0.074259 0.366590 -0.058140 0.001120 11 H -0.005796 -0.077911 0.370286 -0.077911 -0.005796 -0.000112 12 H -0.041661 0.382148 -0.043291 -0.006661 -0.000003 -0.000003 13 H -0.058140 0.366590 -0.074259 -0.006377 -0.000070 0.000024 14 H 0.379906 -0.037078 0.004096 -0.000171 0.000001 0.000000 15 H 0.373417 -0.039564 0.009539 -0.000044 -0.000004 0.000000 16 H 0.389012 -0.038588 -0.003646 -0.000068 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000004 -0.000003 -0.000070 -0.005796 -0.041661 2 C -0.000068 -0.000044 -0.006661 -0.006377 -0.077911 0.382148 3 C -0.003646 0.009539 -0.043291 -0.074259 0.370286 -0.043291 4 C -0.038588 -0.039564 0.382148 0.366590 -0.077911 -0.006661 5 C 0.389012 0.373417 -0.041661 -0.058140 -0.005796 -0.000003 6 H -0.034389 -0.029297 -0.003829 0.001120 -0.000112 -0.000003 7 H 0.591851 -0.032985 0.005646 -0.005349 0.004591 0.000005 8 H -0.032985 0.595350 -0.006064 0.007625 -0.000446 -0.000021 9 H 0.005646 -0.006064 0.691262 -0.063116 0.007820 0.004910 10 H -0.005349 0.007625 -0.063116 0.787931 -0.006251 -0.001354 11 H 0.004591 -0.000446 0.007820 -0.006251 0.827270 0.007820 12 H 0.000005 -0.000021 0.004910 -0.001354 0.007820 0.691262 13 H -0.000008 0.000045 -0.001354 0.015841 -0.006251 -0.063116 14 H 0.000000 0.000000 -0.000003 0.000024 -0.000112 -0.003829 15 H 0.000000 0.000003 -0.000021 0.000045 -0.000446 -0.006064 16 H -0.000001 0.000000 0.000005 -0.000008 0.004591 0.005646 13 14 15 16 1 C -0.058140 0.379906 0.373417 0.389012 2 C 0.366590 -0.037078 -0.039564 -0.038588 3 C -0.074259 0.004096 0.009539 -0.003646 4 C -0.006377 -0.000171 -0.000044 -0.000068 5 C -0.000070 0.000001 -0.000004 -0.000001 6 H 0.000024 0.000000 0.000000 0.000000 7 H -0.000008 0.000000 0.000000 -0.000001 8 H 0.000045 0.000000 0.000003 0.000000 9 H -0.001354 -0.000003 -0.000021 0.000005 10 H 0.015841 0.000024 0.000045 -0.000008 11 H -0.006251 -0.000112 -0.000446 0.004591 12 H -0.063116 -0.003829 -0.006064 0.005646 13 H 0.787931 0.001120 0.007625 -0.005349 14 H 0.001120 0.600849 -0.029297 -0.034389 15 H 0.007625 -0.029297 0.595350 -0.032985 16 H -0.005349 -0.034389 -0.032985 0.591851 Mulliken charges: 1 1 C -0.456766 2 C -0.246562 3 C -0.502438 4 C -0.246562 5 C -0.456766 6 H 0.118883 7 H 0.123928 8 H 0.122446 9 H 0.074213 10 H 0.035749 11 H -0.041344 12 H 0.074213 13 H 0.035749 14 H 0.118883 15 H 0.122446 16 H 0.123928 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091510 2 C -0.136599 3 C -0.543782 4 C -0.136599 5 C -0.091510 APT charges: 1 1 C 0.117028 2 C 0.462915 3 C -0.675092 4 C 0.462915 5 C 0.117028 6 H -0.093500 7 H -0.059950 8 H -0.044914 9 H -0.152082 10 H -0.308880 11 H -0.166143 12 H -0.152082 13 H -0.308880 14 H -0.093500 15 H -0.044914 16 H -0.059950 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081336 2 C 0.001953 3 C -0.841235 4 C 0.001953 5 C -0.081336 Electronic spatial extent (au): = 720.8109 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1637 Y= 1.6760 Z= 0.0000 Tot= 2.0404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5054 YY= -42.4343 ZZ= -45.5534 XY= -2.0645 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3256 YY= 0.3967 ZZ= -2.7224 XY= -2.0645 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1451 YYY= 2.1008 ZZZ= 0.0000 XYY= 0.7330 XXY= 0.7083 XXZ= 0.0000 XZZ= -0.1810 YZZ= 1.8278 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.6246 YYYY= -135.8199 ZZZZ= -916.3285 XXXY= -2.0381 XXXZ= 0.0000 YYYX= -2.6367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.1766 XXZZ= -157.1279 YYZZ= -168.1998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9412 N-N= 1.749837963492D+02 E-N=-8.136253798993D+02 KE= 1.956037428981D+02 Symmetry A' KE= 1.155650499391D+02 Symmetry A" KE= 8.003869295897D+01 Exact polarizability: 70.186 0.456 75.548 0.000 0.000 85.394 Approx polarizability: 48.820 -0.498 50.317 0.000 0.000 49.124 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 --- -25.6109 -9.3561 0.0010 0.0011 0.0013 23.9222 Low frequencies --- 113.0403 124.3368 182.5664 Diagonal vibrational polarizability: 39.7269903 20.6515631 9.1922550 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 110.4355 124.3159 182.5623 Red. masses -- 1.5632 2.6038 2.5246 Frc consts -- 0.0112 0.0237 0.0496 IR Inten -- 1.0062 20.7882 10.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 -0.16 0.05 0.04 0.05 0.16 0.09 2 6 0.14 -0.02 -0.01 0.06 -0.03 -0.01 -0.01 -0.10 -0.06 3 6 0.00 0.00 0.00 0.27 -0.07 0.00 -0.09 -0.19 0.00 4 6 -0.14 0.02 -0.01 0.06 -0.03 0.01 -0.01 -0.10 0.06 5 6 0.06 0.00 0.01 -0.16 0.05 -0.04 0.05 0.16 -0.09 6 1 -0.12 0.00 0.00 -0.38 0.11 -0.01 0.11 0.35 0.06 7 1 0.26 0.24 0.02 -0.13 0.10 -0.27 0.04 0.15 -0.20 8 1 0.23 -0.26 0.03 -0.14 0.01 0.11 0.04 0.19 -0.29 9 1 -0.28 -0.14 -0.05 0.02 -0.07 0.20 0.01 -0.06 0.12 10 1 -0.27 0.19 0.01 0.02 0.02 -0.13 0.00 -0.11 0.22 11 1 0.00 0.00 -0.12 0.39 0.09 0.00 -0.11 -0.21 0.00 12 1 0.28 0.14 -0.05 0.02 -0.07 -0.20 0.01 -0.06 -0.12 13 1 0.27 -0.19 0.01 0.02 0.02 0.13 0.00 -0.11 -0.22 14 1 0.12 0.00 0.00 -0.38 0.11 0.01 0.11 0.35 -0.06 15 1 -0.23 0.26 0.03 -0.14 0.01 -0.11 0.04 0.19 0.29 16 1 -0.26 -0.24 0.02 -0.13 0.10 0.27 0.04 0.15 0.20 4 5 6 A' A" A' Frequencies -- 266.1070 270.7850 411.2591 Red. masses -- 1.1355 1.1579 3.2166 Frc consts -- 0.0474 0.0500 0.3205 IR Inten -- 7.0183 0.3980 0.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.04 0.24 2 6 -0.04 0.00 0.00 0.08 -0.02 -0.01 -0.01 -0.02 0.18 3 6 0.09 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.12 0.00 4 6 -0.04 0.00 0.00 -0.08 0.02 -0.01 -0.01 -0.02 -0.18 5 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 -0.24 6 1 0.38 -0.01 0.02 0.42 -0.04 0.01 0.04 0.04 -0.18 7 1 -0.20 -0.25 0.20 -0.17 -0.23 0.26 0.01 -0.04 -0.29 8 1 -0.16 0.26 -0.22 -0.13 0.23 -0.22 0.00 -0.02 -0.34 9 1 -0.10 -0.07 0.03 -0.13 -0.03 -0.03 -0.01 -0.02 -0.28 10 1 -0.09 0.08 -0.02 -0.12 0.08 0.00 -0.02 -0.01 -0.28 11 1 0.21 0.14 0.00 0.00 0.00 -0.11 -0.04 0.06 0.00 12 1 -0.10 -0.07 -0.03 0.13 0.03 -0.03 -0.01 -0.02 0.28 13 1 -0.09 0.08 0.02 0.12 -0.08 0.00 -0.02 -0.01 0.28 14 1 0.38 -0.01 -0.02 -0.42 0.04 0.01 0.04 0.04 0.18 15 1 -0.16 0.26 0.22 0.13 -0.23 -0.22 0.00 -0.02 0.34 16 1 -0.20 -0.25 -0.20 0.17 0.23 0.26 0.01 -0.04 0.29 7 8 9 A" A" A' Frequencies -- 414.7940 802.9064 813.7574 Red. masses -- 2.3649 1.0869 1.1641 Frc consts -- 0.2397 0.4128 0.4542 IR Inten -- 18.5064 0.2090 66.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.10 0.03 0.00 0.00 0.02 0.00 -0.02 2 6 0.04 0.18 0.05 0.05 0.00 0.00 0.03 -0.03 -0.02 3 6 0.00 0.00 0.17 0.00 0.00 0.00 0.02 0.08 0.00 4 6 -0.04 -0.18 0.05 -0.05 0.00 0.00 0.03 -0.03 0.02 5 6 0.01 0.03 -0.10 -0.03 0.00 0.00 0.02 0.00 0.02 6 1 0.09 0.29 0.09 0.11 0.00 0.01 -0.06 0.10 0.10 7 1 0.00 0.03 -0.26 0.12 0.18 0.22 -0.08 -0.12 -0.20 8 1 0.00 0.08 -0.38 0.11 -0.19 -0.23 -0.09 0.15 0.10 9 1 -0.06 -0.20 0.05 0.20 0.29 0.11 -0.17 -0.26 -0.09 10 1 -0.07 -0.12 0.03 0.17 -0.32 -0.08 -0.16 0.27 -0.01 11 1 0.00 0.00 0.31 0.00 0.00 -0.15 -0.38 -0.43 0.00 12 1 0.06 0.20 0.05 -0.20 -0.29 0.11 -0.17 -0.26 0.09 13 1 0.07 0.12 0.03 -0.17 0.32 -0.08 -0.16 0.27 0.01 14 1 -0.09 -0.29 0.09 -0.11 0.00 0.01 -0.06 0.10 -0.10 15 1 0.00 -0.08 -0.38 -0.11 0.19 -0.23 -0.09 0.15 -0.10 16 1 0.00 -0.03 -0.26 -0.12 -0.18 0.22 -0.08 -0.12 0.20 10 11 12 A' A' A" Frequencies -- 835.4190 907.0368 942.6399 Red. masses -- 1.5113 1.2066 2.0070 Frc consts -- 0.6214 0.5849 1.0507 IR Inten -- 58.3866 10.1895 2.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 0.02 -0.02 -0.05 0.00 -0.01 0.15 2 6 -0.04 -0.06 -0.03 -0.01 -0.05 -0.01 0.00 0.09 -0.04 3 6 0.08 0.14 0.00 -0.04 0.07 0.00 0.00 0.00 -0.17 4 6 -0.04 -0.06 0.03 -0.01 -0.05 0.01 0.00 -0.09 -0.04 5 6 -0.04 -0.01 0.04 0.02 -0.02 0.05 0.00 0.01 0.15 6 1 0.12 0.19 0.20 -0.07 0.24 0.23 -0.02 0.37 0.40 7 1 0.12 0.18 0.11 -0.02 -0.06 -0.26 0.02 0.05 -0.12 8 1 0.09 -0.16 -0.33 -0.05 0.09 -0.02 -0.04 0.09 -0.04 9 1 0.09 0.10 0.14 0.04 -0.01 -0.25 0.01 -0.08 -0.22 10 1 0.07 -0.17 -0.25 0.04 -0.10 0.10 0.01 -0.09 -0.13 11 1 -0.22 -0.23 0.00 0.33 0.55 0.00 0.00 0.00 -0.30 12 1 0.09 0.10 -0.14 0.04 -0.01 0.25 -0.01 0.08 -0.22 13 1 0.07 -0.17 0.25 0.04 -0.10 -0.10 -0.01 0.09 -0.13 14 1 0.12 0.19 -0.20 -0.07 0.24 -0.23 0.02 -0.37 0.40 15 1 0.09 -0.16 0.33 -0.05 0.09 0.02 0.04 -0.09 -0.04 16 1 0.12 0.18 -0.11 -0.02 -0.06 0.26 -0.02 -0.05 -0.12 13 14 15 A" A' A" Frequencies -- 1029.0497 1064.3319 1078.9957 Red. masses -- 1.2737 2.5942 1.6803 Frc consts -- 0.7947 1.7314 1.1526 IR Inten -- 13.7278 24.8442 1.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 0.01 -0.08 0.12 0.03 0.10 -0.01 2 6 -0.06 0.04 -0.04 -0.03 0.03 -0.19 -0.05 -0.12 0.05 3 6 0.00 0.00 -0.05 0.03 0.15 0.00 0.00 0.00 0.02 4 6 0.06 -0.04 -0.04 -0.03 0.03 0.19 0.05 0.12 0.05 5 6 -0.04 0.04 0.03 0.01 -0.08 -0.12 -0.03 -0.10 -0.01 6 1 0.10 -0.05 -0.03 -0.04 -0.14 -0.17 0.05 0.21 0.21 7 1 0.05 0.14 0.28 -0.03 -0.14 -0.20 0.07 0.02 -0.24 8 1 0.06 -0.09 -0.04 0.00 -0.07 -0.10 0.01 -0.11 -0.40 9 1 -0.10 -0.20 0.31 0.02 0.09 0.30 -0.03 0.03 0.00 10 1 -0.07 0.15 -0.29 0.01 0.03 0.45 -0.03 0.24 -0.29 11 1 0.00 0.00 0.46 -0.02 0.10 0.00 0.00 0.00 0.06 12 1 0.10 0.20 0.31 0.02 0.09 -0.30 0.03 -0.03 0.00 13 1 0.07 -0.15 -0.29 0.01 0.03 -0.45 0.03 -0.24 -0.29 14 1 -0.10 0.05 -0.03 -0.04 -0.14 0.17 -0.05 -0.21 0.21 15 1 -0.06 0.09 -0.04 0.00 -0.07 0.10 -0.01 0.11 -0.40 16 1 -0.05 -0.14 0.28 -0.03 -0.14 0.20 -0.07 -0.02 -0.24 16 17 18 A" A' A' Frequencies -- 1131.3192 1151.7243 1231.1415 Red. masses -- 2.5439 2.0551 1.8148 Frc consts -- 1.9183 1.6061 1.6207 IR Inten -- 20.7677 15.9343 2.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 0.04 0.10 0.02 -0.06 0.04 0.02 2 6 0.01 -0.05 -0.16 -0.07 -0.13 0.04 0.11 -0.08 -0.01 3 6 0.00 0.00 0.27 0.08 0.13 0.00 -0.13 0.09 0.00 4 6 -0.01 0.05 -0.16 -0.07 -0.13 -0.04 0.11 -0.08 0.01 5 6 0.01 0.05 0.06 0.04 0.10 -0.02 -0.06 0.04 -0.02 6 1 -0.01 0.06 0.07 -0.05 -0.18 -0.21 0.10 -0.09 -0.09 7 1 0.00 0.06 0.06 -0.07 -0.04 0.22 0.03 0.13 0.26 8 1 -0.01 0.08 0.07 -0.01 0.11 0.41 0.06 -0.13 -0.04 9 1 0.05 0.11 -0.48 0.07 0.03 -0.09 -0.13 -0.35 0.21 10 1 0.03 -0.04 -0.31 0.05 -0.27 0.20 -0.08 0.18 -0.04 11 1 0.00 0.00 0.36 -0.05 -0.01 0.00 0.17 0.43 0.00 12 1 -0.05 -0.11 -0.48 0.07 0.03 0.09 -0.13 -0.35 -0.21 13 1 -0.03 0.04 -0.31 0.05 -0.27 -0.20 -0.08 0.18 0.04 14 1 0.01 -0.06 0.07 -0.05 -0.18 0.21 0.10 -0.09 0.09 15 1 0.01 -0.08 0.07 -0.01 0.11 -0.41 0.06 -0.13 0.04 16 1 0.00 -0.06 0.06 -0.07 -0.04 -0.22 0.03 0.13 -0.26 19 20 21 A" A' A" Frequencies -- 1297.0810 1305.5431 1317.5107 Red. masses -- 1.3475 1.1669 1.1992 Frc consts -- 1.3357 1.1718 1.2265 IR Inten -- 0.3088 0.6829 110.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.01 0.07 0.00 0.00 -0.03 -0.03 -0.02 2 6 0.08 -0.02 -0.03 -0.03 -0.01 0.01 -0.01 0.03 0.06 3 6 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 0.05 4 6 -0.08 0.02 -0.03 -0.03 -0.01 -0.01 0.01 -0.03 0.06 5 6 0.08 -0.02 0.01 0.07 0.00 0.00 0.03 0.03 -0.02 6 1 -0.10 0.06 0.06 -0.07 0.02 0.01 -0.02 -0.07 -0.10 7 1 -0.04 -0.16 -0.21 -0.04 -0.13 -0.14 -0.04 -0.07 0.01 8 1 -0.06 0.17 0.14 -0.04 0.14 0.17 0.01 0.04 0.15 9 1 0.04 0.18 0.41 -0.01 0.04 0.48 0.02 -0.02 0.01 10 1 0.04 -0.13 -0.21 0.00 -0.06 -0.40 -0.01 0.04 -0.55 11 1 0.00 0.00 0.39 0.05 0.14 0.00 0.00 0.00 -0.54 12 1 -0.04 -0.18 0.41 -0.01 0.04 -0.48 -0.02 0.02 0.01 13 1 -0.04 0.13 -0.21 0.00 -0.06 0.40 0.01 -0.04 -0.55 14 1 0.10 -0.06 0.06 -0.07 0.02 -0.01 0.02 0.07 -0.10 15 1 0.06 -0.17 0.14 -0.04 0.14 -0.17 -0.01 -0.04 0.15 16 1 0.04 0.16 -0.21 -0.04 -0.13 0.14 0.04 0.07 0.01 22 23 24 A' A" A" Frequencies -- 1386.4571 1403.1533 1434.9073 Red. masses -- 1.4914 1.4794 1.2739 Frc consts -- 1.6891 1.7162 1.5454 IR Inten -- 2.4516 30.7028 4.6571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.02 -0.01 -0.06 0.09 2 6 0.00 0.01 0.14 0.04 0.00 0.11 0.00 0.01 -0.01 3 6 0.01 0.03 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 4 6 0.00 0.01 -0.14 -0.04 0.00 0.11 0.00 -0.01 -0.01 5 6 -0.01 -0.04 0.02 0.00 0.02 -0.02 0.01 0.06 0.09 6 1 0.01 0.15 0.16 -0.01 -0.07 -0.09 -0.04 -0.35 -0.22 7 1 0.07 0.06 0.00 -0.04 -0.03 0.03 -0.14 -0.12 -0.35 8 1 -0.06 0.05 -0.02 0.03 -0.04 0.02 0.14 -0.11 -0.36 9 1 -0.01 0.01 0.41 0.05 0.08 -0.46 0.00 -0.01 0.03 10 1 -0.01 0.02 0.49 0.02 -0.06 -0.18 0.00 -0.02 0.00 11 1 -0.03 -0.05 0.00 0.00 0.00 0.63 0.00 0.00 -0.03 12 1 -0.01 0.01 -0.41 -0.05 -0.08 -0.46 0.00 0.01 0.03 13 1 -0.01 0.02 -0.49 -0.02 0.06 -0.18 0.00 0.02 0.00 14 1 0.01 0.15 -0.16 0.01 0.07 -0.09 0.04 0.35 -0.22 15 1 -0.06 0.05 0.02 -0.03 0.04 0.02 -0.14 0.11 -0.36 16 1 0.07 0.06 0.00 0.04 0.03 0.03 0.14 0.12 -0.35 25 26 27 A' A" A' Frequencies -- 1438.3180 1540.0600 1540.0679 Red. masses -- 1.3092 1.0522 1.0501 Frc consts -- 1.5958 1.4704 1.4675 IR Inten -- 0.6129 3.7903 6.9207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.09 -0.04 0.01 0.00 -0.04 0.01 0.00 2 6 0.00 0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.03 0.01 0.01 0.01 -0.01 0.00 0.00 5 6 -0.01 -0.06 -0.09 0.04 -0.01 0.00 -0.04 0.01 0.00 6 1 0.04 0.35 0.22 -0.47 -0.03 -0.05 0.51 0.00 0.03 7 1 0.13 0.12 0.34 0.05 0.01 0.28 -0.01 0.04 -0.31 8 1 -0.14 0.11 0.36 -0.12 0.24 -0.29 0.08 -0.20 0.30 9 1 0.00 0.01 -0.07 -0.09 -0.11 -0.02 0.02 0.03 0.01 10 1 0.00 0.02 -0.06 0.07 -0.09 -0.02 -0.01 0.01 0.00 11 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.01 0.07 0.09 0.11 -0.02 0.02 0.03 -0.01 13 1 0.00 0.02 0.06 -0.07 0.09 -0.02 -0.01 0.01 0.00 14 1 0.04 0.35 -0.22 0.47 0.03 -0.05 0.51 0.00 -0.03 15 1 -0.14 0.11 -0.36 0.12 -0.24 -0.29 0.08 -0.20 -0.30 16 1 0.13 0.12 -0.34 -0.05 -0.01 0.28 -0.01 0.04 0.31 28 29 30 A" A' A" Frequencies -- 1545.0998 1548.6744 1566.4223 Red. masses -- 1.0571 1.0502 1.0823 Frc consts -- 1.4869 1.4841 1.5646 IR Inten -- 1.0617 11.1190 0.9554 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 2 6 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.04 0.01 0.00 0.03 0.01 0.00 0.05 0.00 5 6 -0.02 -0.02 0.01 -0.01 -0.03 0.02 0.01 0.03 -0.02 6 1 0.21 -0.14 -0.08 0.09 -0.17 -0.10 -0.03 0.17 0.10 7 1 0.19 0.25 -0.18 0.24 0.29 -0.12 -0.22 -0.27 0.08 8 1 -0.14 0.18 0.07 -0.20 0.28 -0.02 0.19 -0.28 0.04 9 1 -0.23 -0.25 -0.02 -0.20 -0.22 -0.01 -0.22 -0.24 0.02 10 1 0.19 -0.29 -0.05 0.17 -0.25 -0.02 0.19 -0.26 -0.01 11 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 12 1 0.23 0.25 -0.02 -0.20 -0.22 0.01 0.22 0.24 0.02 13 1 -0.19 0.29 -0.05 0.17 -0.25 0.02 -0.19 0.26 -0.01 14 1 -0.21 0.14 -0.08 0.09 -0.17 0.10 0.03 -0.17 0.10 15 1 0.14 -0.18 0.07 -0.20 0.28 0.02 -0.19 0.28 0.04 16 1 -0.19 -0.25 -0.18 0.24 0.29 0.12 0.22 0.27 0.08 31 32 33 A' A" A' Frequencies -- 1572.1688 2773.3189 2775.6074 Red. masses -- 1.0913 1.0750 1.0714 Frc consts -- 1.5892 4.8715 4.8630 IR Inten -- 10.4798 71.1115 931.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.05 0.03 0.00 -0.04 -0.03 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 4 6 0.00 0.06 0.00 -0.05 -0.03 0.00 -0.04 -0.03 0.00 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.14 0.08 0.00 -0.01 0.01 0.00 -0.01 0.01 7 1 -0.18 -0.22 0.06 -0.01 0.01 0.00 -0.01 0.01 0.00 8 1 0.15 -0.22 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 -0.29 0.02 -0.04 0.00 0.00 -0.02 -0.02 0.00 10 1 0.23 -0.32 0.03 0.59 0.38 0.02 0.58 0.39 0.00 11 1 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.11 0.11 0.00 12 1 -0.27 -0.29 -0.02 0.04 0.00 0.00 -0.02 -0.02 0.00 13 1 0.23 -0.32 -0.03 -0.59 -0.38 0.02 0.58 0.39 0.00 14 1 -0.04 0.14 -0.08 0.00 0.01 0.01 0.00 -0.01 -0.01 15 1 0.15 -0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.18 -0.22 -0.06 0.01 -0.01 0.00 -0.01 0.01 0.00 34 35 36 A' A" A' Frequencies -- 2880.2769 2996.2049 2998.7790 Red. masses -- 1.0792 1.0816 1.0800 Frc consts -- 5.2748 5.7209 5.7222 IR Inten -- 282.8660 0.9416 331.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.05 -0.04 0.00 -0.04 0.04 0.00 3 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.05 0.04 0.00 -0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.03 -0.03 7 1 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 9 1 -0.01 0.02 -0.01 0.54 -0.45 0.02 0.54 -0.45 0.02 10 1 0.09 0.06 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 11 1 0.78 -0.60 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.01 0.02 0.01 -0.54 0.45 0.02 0.54 -0.45 -0.02 13 1 0.09 0.06 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 14 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.03 15 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 16 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A" A' A' Frequencies -- 3070.0407 3071.1330 3145.2588 Red. masses -- 1.0363 1.0363 1.1016 Frc consts -- 5.7547 5.7586 6.4205 IR Inten -- 134.1473 10.4072 148.9615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.02 0.05 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.03 -0.01 0.01 0.03 -0.02 0.05 -0.03 6 1 -0.03 -0.29 0.38 0.02 0.29 -0.38 -0.03 -0.28 0.39 7 1 -0.31 0.25 0.00 0.31 -0.25 0.00 0.40 -0.31 -0.01 8 1 0.28 0.18 0.01 -0.28 -0.18 -0.01 -0.08 -0.04 -0.01 9 1 0.01 -0.01 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 10 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 13 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.03 0.29 0.38 0.02 0.29 0.38 -0.03 -0.28 -0.39 15 1 -0.28 -0.18 0.01 -0.28 -0.18 0.01 -0.08 -0.04 0.01 16 1 0.31 -0.25 0.00 0.31 -0.25 0.00 0.40 -0.31 0.01 40 41 42 A" A' A" Frequencies -- 3145.3671 3167.7606 3168.0059 Red. masses -- 1.1016 1.1012 1.1015 Frc consts -- 6.4212 6.5109 6.5131 IR Inten -- 48.1651 166.7040 3.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.06 0.02 0.01 0.06 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.05 -0.03 0.06 0.02 -0.01 -0.06 -0.02 0.01 6 1 -0.03 -0.28 0.39 0.00 -0.11 0.15 0.00 0.11 -0.15 7 1 0.40 -0.31 -0.01 -0.22 0.19 0.00 0.21 -0.18 0.00 8 1 -0.08 -0.04 -0.01 -0.51 -0.34 -0.04 0.51 0.34 0.04 9 1 0.02 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 14 1 0.03 0.28 0.39 0.00 -0.11 -0.15 0.00 -0.11 -0.15 15 1 0.08 0.04 -0.01 -0.51 -0.34 0.04 -0.51 -0.34 0.04 16 1 -0.40 0.31 -0.01 -0.22 0.19 0.00 -0.21 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.835982 914.935194 962.588348 X 0.000000 -0.005586 0.999984 Y 0.000000 0.999984 0.005586 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.88530 0.09467 0.08998 Rotational constants (GHZ): 18.44660 1.97253 1.87488 Zero-point vibrational energy 387923.8 (Joules/Mol) 92.71602 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.89 178.86 262.67 382.87 389.60 (Kelvin) 591.71 596.80 1155.20 1170.81 1201.98 1305.02 1356.25 1480.57 1531.33 1552.43 1627.71 1657.07 1771.34 1866.21 1878.38 1895.60 1994.80 2018.82 2064.51 2069.42 2215.80 2215.81 2223.05 2228.19 2253.73 2262.00 3990.18 3993.48 4144.07 4310.87 4314.57 4417.10 4418.67 4525.32 4525.48 4557.70 4558.05 Zero-point correction= 0.147752 (Hartree/Particle) Thermal correction to Energy= 0.154643 Thermal correction to Enthalpy= 0.155587 Thermal correction to Gibbs Free Energy= 0.117718 Sum of electronic and zero-point Energies= -196.228947 Sum of electronic and thermal Energies= -196.222057 Sum of electronic and thermal Enthalpies= -196.221112 Sum of electronic and thermal Free Energies= -196.258982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.040 23.693 79.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.958 Vibrational 95.263 17.731 15.044 Vibration 1 0.606 1.941 3.261 Vibration 2 0.610 1.929 3.032 Vibration 3 0.630 1.864 2.302 Vibration 4 0.672 1.735 1.621 Vibration 5 0.674 1.727 1.591 Vibration 6 0.775 1.446 0.922 Vibration 7 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.713811D-54 -54.146417 -124.676733 Total V=0 0.652851D+14 13.814814 31.809785 Vib (Bot) 0.288363D-66 -66.540060 -153.214151 Vib (Bot) 1 0.185441D+01 0.268206 0.617567 Vib (Bot) 2 0.164219D+01 0.215422 0.496028 Vib (Bot) 3 0.109920D+01 0.041076 0.094581 Vib (Bot) 4 0.727688D+00 -0.138055 -0.317884 Vib (Bot) 5 0.713423D+00 -0.146653 -0.337681 Vib (Bot) 6 0.429791D+00 -0.366743 -0.844456 Vib (Bot) 7 0.424995D+00 -0.371616 -0.855677 Vib (V=0) 0.263737D+02 1.421171 3.272367 Vib (V=0) 1 0.242064D+01 0.383929 0.884030 Vib (V=0) 2 0.221662D+01 0.345691 0.795982 Vib (V=0) 3 0.170757D+01 0.232380 0.535074 Vib (V=0) 4 0.138291D+01 0.140794 0.324190 Vib (V=0) 5 0.137119D+01 0.137098 0.315679 Vib (V=0) 6 0.115933D+01 0.064208 0.147845 Vib (V=0) 7 0.115622D+01 0.063039 0.145154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235577D+08 7.372132 16.974961 Rotational 0.105078D+06 5.021511 11.562457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001908 -0.000001620 0.000007767 2 6 0.000015254 0.000011570 -0.000002594 3 6 -0.000002745 -0.000016914 0.000002715 4 6 0.000006782 0.000011064 -0.000014314 5 6 -0.000007900 -0.000001978 -0.000000521 6 1 0.000003098 0.000002025 0.000004627 7 1 -0.000010261 -0.000011606 0.000009877 8 1 0.000010480 -0.000010691 -0.000006929 9 1 0.000016542 0.000007912 -0.000008339 10 1 -0.000011610 0.000010992 0.000013250 11 1 -0.000008540 0.000001656 0.000006102 12 1 0.000012786 0.000007687 -0.000013535 13 1 -0.000016667 0.000010690 0.000006254 14 1 -0.000003498 0.000001631 -0.000004496 15 1 0.000010305 -0.000010701 -0.000007171 16 1 -0.000012118 -0.000011717 0.000007309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016914 RMS 0.000009418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012712 RMS 0.000003903 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 --- 0.00247 0.00270 0.00371 0.00574 0.03185 Eigenvalues --- 0.04379 0.04380 0.04812 0.04821 0.04954 Eigenvalues --- 0.04985 0.04998 0.05070 0.08100 0.08196 Eigenvalues --- 0.09486 0.11219 0.11943 0.12420 0.12457 Eigenvalues --- 0.13301 0.13724 0.15986 0.16073 0.18750 Eigenvalues --- 0.20659 0.22348 0.26583 0.27913 0.29741 Eigenvalues --- 0.30072 0.30116 0.30550 0.32347 0.32599 Eigenvalues --- 0.34003 0.34422 0.34686 0.34751 0.35435 Eigenvalues --- 0.35436 0.36358 Angle between quadratic step and forces= 65.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010959 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.99D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R2 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 R3 2.06926 0.00000 0.00000 0.00001 0.00001 2.06927 R4 2.07255 0.00000 0.00000 0.00000 0.00000 2.07254 R5 2.87318 0.00000 0.00000 -0.00003 -0.00003 2.87315 R6 2.09005 -0.00001 0.00000 -0.00002 -0.00002 2.09003 R7 2.12276 0.00001 0.00000 0.00004 0.00004 2.12280 R8 2.87318 0.00000 0.00000 -0.00003 -0.00003 2.87315 R9 2.10828 -0.00001 0.00000 -0.00005 -0.00005 2.10824 R10 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R11 2.09005 -0.00001 0.00000 -0.00002 -0.00002 2.09003 R12 2.12276 0.00001 0.00000 0.00004 0.00004 2.12280 R13 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 R14 2.07255 0.00000 0.00000 0.00000 0.00000 2.07254 R15 2.06926 0.00000 0.00000 0.00001 0.00001 2.06927 A1 1.97349 0.00000 0.00000 0.00001 0.00001 1.97350 A2 1.92193 0.00000 0.00000 0.00000 0.00000 1.92193 A3 1.92606 0.00000 0.00000 0.00002 0.00002 1.92608 A4 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A5 1.87480 0.00000 0.00000 -0.00004 -0.00004 1.87476 A6 1.87088 0.00000 0.00000 0.00001 0.00001 1.87089 A7 1.97733 0.00001 0.00000 0.00007 0.00007 1.97740 A8 1.87847 -0.00001 0.00000 -0.00006 -0.00006 1.87841 A9 1.86222 -0.00001 0.00000 -0.00003 -0.00003 1.86219 A10 1.91825 0.00000 0.00000 -0.00002 -0.00002 1.91824 A11 2.01118 0.00000 0.00000 0.00006 0.00006 2.01123 A12 1.80443 0.00000 0.00000 -0.00003 -0.00003 1.80440 A13 1.89414 0.00000 0.00000 0.00002 0.00002 1.89416 A14 1.84424 0.00000 0.00000 0.00009 0.00009 1.84433 A15 1.84424 0.00000 0.00000 0.00009 0.00009 1.84433 A16 1.97733 0.00001 0.00000 0.00007 0.00007 1.97740 A17 1.91825 0.00000 0.00000 -0.00002 -0.00002 1.91824 A18 2.01118 0.00000 0.00000 0.00006 0.00006 2.01123 A19 1.87847 -0.00001 0.00000 -0.00006 -0.00006 1.87841 A20 1.86222 -0.00001 0.00000 -0.00003 -0.00003 1.86219 A21 1.80443 0.00000 0.00000 -0.00003 -0.00003 1.80440 A22 1.97349 0.00000 0.00000 0.00001 0.00001 1.97350 A23 1.92606 0.00000 0.00000 0.00002 0.00002 1.92608 A24 1.92193 0.00000 0.00000 0.00000 0.00000 1.92193 A25 1.87480 0.00000 0.00000 -0.00004 -0.00004 1.87476 A26 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A27 1.87088 0.00000 0.00000 0.00001 0.00001 1.87089 D1 -3.10332 0.00000 0.00000 0.00015 0.00015 -3.10317 D2 -0.97888 0.00000 0.00000 0.00013 0.00013 -0.97875 D3 0.94835 0.00000 0.00000 0.00006 0.00006 0.94840 D4 -0.98239 0.00000 0.00000 0.00016 0.00016 -0.98223 D5 1.14205 0.00000 0.00000 0.00014 0.00014 1.14219 D6 3.06928 0.00000 0.00000 0.00006 0.00006 3.06934 D7 1.07959 0.00000 0.00000 0.00018 0.00018 1.07978 D8 -3.07915 0.00000 0.00000 0.00016 0.00016 -3.07898 D9 -1.15192 0.00000 0.00000 0.00009 0.00009 -1.15183 D10 -3.05183 0.00000 0.00000 0.00000 0.00000 -3.05183 D11 -1.08063 0.00000 0.00000 0.00015 0.00015 -1.08048 D12 1.12935 0.00000 0.00000 0.00004 0.00004 1.12938 D13 3.10055 0.00000 0.00000 0.00019 0.00019 3.10074 D14 -0.90024 0.00000 0.00000 0.00005 0.00005 -0.90018 D15 1.07096 0.00000 0.00000 0.00021 0.00021 1.07117 D16 3.05183 0.00000 0.00000 0.00000 0.00000 3.05183 D17 -1.12935 0.00000 0.00000 -0.00004 -0.00004 -1.12938 D18 0.90024 0.00000 0.00000 -0.00005 -0.00005 0.90018 D19 1.08063 0.00000 0.00000 -0.00015 -0.00015 1.08048 D20 -3.10055 0.00000 0.00000 -0.00019 -0.00019 -3.10074 D21 -1.07096 0.00000 0.00000 -0.00021 -0.00021 -1.07117 D22 3.10332 0.00000 0.00000 -0.00015 -0.00015 3.10317 D23 -1.07959 0.00000 0.00000 -0.00018 -0.00018 -1.07978 D24 0.98239 0.00000 0.00000 -0.00016 -0.00016 0.98223 D25 0.97888 0.00000 0.00000 -0.00013 -0.00013 0.97875 D26 3.07915 0.00000 0.00000 -0.00016 -0.00016 3.07898 D27 -1.14205 0.00000 0.00000 -0.00014 -0.00014 -1.14219 D28 -0.94835 0.00000 0.00000 -0.00006 -0.00006 -0.94840 D29 1.15192 0.00000 0.00000 -0.00009 -0.00009 1.15183 D30 -3.06928 0.00000 0.00000 -0.00006 -0.00006 -3.06934 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-5.190957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,15) 1.095 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5204 -DE/DX = 0.0 ! ! R6 R(2,12) 1.106 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1233 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5204 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1157 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5308 -DE/DX = 0.0 ! ! R11 R(4,9) 1.106 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1233 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,8) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.0725 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.1183 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.355 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4719 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.4182 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.1935 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2929 -DE/DX = 0.0 ! ! A8 A(1,2,12) 107.6282 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.6974 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.9078 -DE/DX = 0.0 ! ! A11 A(3,2,13) 115.232 -DE/DX = 0.0 ! ! A12 A(12,2,13) 103.3864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5263 -DE/DX = 0.0 ! ! A14 A(2,3,11) 105.6673 -DE/DX = 0.0 ! ! A15 A(4,3,11) 105.6673 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.2929 -DE/DX = 0.0 ! ! A17 A(3,4,9) 109.9078 -DE/DX = 0.0 ! ! A18 A(3,4,10) 115.232 -DE/DX = 0.0 ! ! A19 A(5,4,9) 107.6282 -DE/DX = 0.0 ! ! A20 A(5,4,10) 106.6974 -DE/DX = 0.0 ! ! A21 A(9,4,10) 103.3864 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.0725 -DE/DX = 0.0 ! ! A23 A(4,5,7) 110.355 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.1183 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.4182 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.4719 -DE/DX = 0.0 ! ! A27 A(7,5,8) 107.1935 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -177.8073 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -56.0858 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 54.3363 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -56.287 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 65.4345 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 175.8566 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.8562 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -176.4223 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -66.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.8568 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -61.9154 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 64.707 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) 177.6483 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -51.5797 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 61.3616 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 174.8568 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -64.707 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 51.5797 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 61.9154 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -177.6483 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -61.3616 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 177.8073 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -61.8562 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 56.287 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.0858 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 176.4223 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -65.4345 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -54.3363 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 66.0001 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -175.8566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C5H11(1-)\ZDANOVSKAIA\21-Ma r-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-3 1G(d) Freq\\Pentane conj. base\\-1,1\C,-0.0442454053,-0.0498126146,0.0 070937782\C,0.0796177469,0.0427190852,1.5301067129\C,1.5163904121,0.17 50868395,2.0095269964\C,1.5247578212,0.1291267705,3.5292303821\C,2.934 0329358,0.1282643361,4.1270727552\H,2.9356674609,0.1336733211,5.224900 0742\H,3.4856449084,-0.7623065764,3.8023309865\H,3.4930533126,1.001519 1541,3.7749926897\H,0.9891044205,1.0073394178,3.9355206743\H,0.9802976 146,-0.7413278826,3.9849821512\H,2.0319944442,-0.756750221,1.677080246 8\H,-0.5101251396,0.9176976188,1.8615727212\H,-0.4881211518,-0.8291274 453,1.9536560783\H,-1.0851332388,-0.1067380327,-0.3372443785\H,0.42963 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 3 minutes 20.8 seconds. File lengths (MBytes): RWF= 717 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:13:57 2019.