Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262163/Gau-18580.inp" -scrdir="/scratch/webmo-1704971/262163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18581. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=3 68.0 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=368000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C5H11(+1) 2-pentyl carbocation (H2O, 95C) ----------------------------------------- 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 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 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 1.50532 B2 1.50893 B3 1.53133 B4 1.52895 B5 1.09171 B6 1.09311 B7 1.09316 B8 1.09291 B9 1.09449 B10 1.09522 B11 1.09553 B12 1.08768 B13 1.09013 B14 1.09129 B15 1.09189 A1 116.53443 A2 115.39035 A3 112.07489 A4 110.85778 A5 111.21072 A6 111.18512 A7 109.75022 A8 109.08607 A9 104.94258 A10 109.51419 A11 112.71314 A12 111.84384 A13 111.6745 A14 107.6524 D1 -177.93946 D2 176.22011 D3 179.80792 D4 -60.20485 D5 59.93854 D6 -61.91714 D7 54.52899 D8 -57.13834 D9 55.99636 D10 -131.72352 D11 -175.85851 D12 -52.48999 D13 66.00103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,14) 1.0901 estimate D2E/DX2 ! ! R3 R(1,15) 1.0913 estimate D2E/DX2 ! ! R4 R(1,16) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.5089 estimate D2E/DX2 ! ! R6 R(2,13) 1.0877 estimate D2E/DX2 ! ! R7 R(3,4) 1.5313 estimate D2E/DX2 ! ! R8 R(3,11) 1.0952 estimate D2E/DX2 ! ! R9 R(3,12) 1.0955 estimate D2E/DX2 ! ! R10 R(4,5) 1.5289 estimate D2E/DX2 ! ! R11 R(4,9) 1.0929 estimate D2E/DX2 ! ! R12 R(4,10) 1.0945 estimate D2E/DX2 ! ! R13 R(5,6) 1.0917 estimate D2E/DX2 ! ! R14 R(5,7) 1.0931 estimate D2E/DX2 ! ! R15 R(5,8) 1.0932 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.8438 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.6745 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.6524 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.6951 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.7178 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.0848 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.5344 estimate D2E/DX2 ! ! A8 A(1,2,13) 112.7131 estimate D2E/DX2 ! ! A9 A(3,2,13) 112.1334 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.3904 estimate D2E/DX2 ! ! A11 A(2,3,11) 104.9426 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.5142 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.6573 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.9804 estimate D2E/DX2 ! ! A15 A(11,3,12) 105.7637 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.0749 estimate D2E/DX2 ! ! A17 A(3,4,9) 109.7502 estimate D2E/DX2 ! ! A18 A(3,4,10) 109.0861 estimate D2E/DX2 ! ! A19 A(5,4,9) 109.4762 estimate D2E/DX2 ! ! A20 A(5,4,10) 109.7051 estimate D2E/DX2 ! ! A21 A(9,4,10) 106.5959 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.8578 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.2107 estimate D2E/DX2 ! ! A24 A(4,5,8) 111.1851 estimate D2E/DX2 ! ! A25 A(6,5,7) 107.8541 estimate D2E/DX2 ! ! A26 A(6,5,8) 107.7741 estimate D2E/DX2 ! ! A27 A(7,5,8) 107.8039 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -175.8585 estimate D2E/DX2 ! ! D2 D(14,1,2,13) 52.418 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -52.49 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 175.7865 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 66.001 estimate D2E/DX2 ! ! D6 D(16,1,2,13) -65.7225 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.9395 estimate D2E/DX2 ! ! D8 D(1,2,3,11) -57.1383 estimate D2E/DX2 ! ! D9 D(1,2,3,12) 55.9964 estimate D2E/DX2 ! ! D10 D(13,2,3,4) -45.9489 estimate D2E/DX2 ! ! D11 D(13,2,3,11) 74.8522 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -172.0131 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 176.2201 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -61.9171 estimate D2E/DX2 ! ! D15 D(2,3,4,10) 54.529 estimate D2E/DX2 ! ! D16 D(11,3,4,5) 58.0152 estimate D2E/DX2 ! ! D17 D(11,3,4,9) 179.878 estimate D2E/DX2 ! ! D18 D(11,3,4,10) -63.6759 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -58.4687 estimate D2E/DX2 ! ! D20 D(12,3,4,9) 63.394 estimate D2E/DX2 ! ! D21 D(12,3,4,10) 179.8402 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 179.8079 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -60.2049 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 59.9385 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 57.7886 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 177.7758 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -62.0808 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -58.8564 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 61.1308 estimate D2E/DX2 ! ! D30 D(10,4,5,8) -178.7258 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.505322 3 6 0 1.349991 0.000000 2.179416 4 6 0 1.319815 -0.049742 3.709644 5 6 0 2.723318 -0.139954 4.309410 6 1 0 2.678827 -0.170823 5.399776 7 1 0 3.241524 -1.040404 3.969509 8 1 0 3.330890 0.723003 4.024516 9 1 0 0.813895 0.837731 4.098101 10 1 0 0.726280 -0.912436 4.028040 11 1 0 1.859158 -0.888860 1.791871 12 1 0 1.935377 0.856032 1.826248 13 1 0 -0.667752 -0.748849 1.925294 14 1 0 -1.009221 0.073076 -0.405615 15 1 0 0.617505 0.804457 -0.403049 16 1 0 0.423185 -0.950535 -0.331108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505322 0.000000 3 C 2.563655 1.508933 0.000000 4 C 3.937747 2.569713 1.531334 0.000000 5 C 5.099712 3.911388 2.538206 1.528947 0.000000 6 H 6.030164 4.729913 3.487938 2.172124 1.091710 7 H 5.229428 4.202634 2.804420 2.177592 1.093105 8 H 5.273925 4.238384 2.801979 2.177315 1.093162 9 H 4.261296 2.843716 2.161144 1.092914 2.155555 10 H 4.193463 2.779232 2.153826 1.094487 2.159643 11 H 2.730813 2.080541 1.095224 2.161681 2.765074 12 H 2.795292 2.140437 1.095535 2.178652 2.789074 13 H 2.171042 1.087679 2.167173 2.760993 4.189764 14 H 1.090133 2.162301 3.500515 4.730206 6.017365 15 H 1.091289 2.161098 2.802287 4.258773 5.247250 16 H 1.091895 2.110705 2.839932 4.235924 5.242333 6 7 8 9 10 6 H 0.000000 7 H 1.765917 0.000000 8 H 1.765064 1.766526 0.000000 9 H 2.487874 3.072020 2.520683 0.000000 10 H 2.498818 2.519177 3.075494 1.753759 0.000000 11 H 3.768875 2.583798 3.122307 3.064700 2.506875 12 H 3.791735 3.145800 2.607208 2.533648 3.072017 13 H 4.858574 4.421115 4.749971 3.071417 2.528167 14 H 6.882133 6.200837 6.235786 4.918526 4.862149 15 H 6.234822 5.422938 5.193498 4.505555 4.753326 16 H 6.207971 5.142608 5.497903 4.792540 4.369839 11 12 13 14 15 11 H 0.000000 12 H 1.746895 0.000000 13 H 2.534300 3.059696 0.000000 14 H 3.739233 3.776889 2.495055 0.000000 15 H 3.037548 2.590215 3.079907 1.783581 0.000000 16 H 2.563759 3.194463 2.514392 1.762134 1.767182 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590382 -0.261967 0.008172 2 6 0 -1.306883 0.518619 -0.088318 3 6 0 -0.027162 -0.279148 -0.035798 4 6 0 1.262697 0.544672 -0.086510 5 6 0 2.508584 -0.328642 0.064369 6 1 0 3.415589 0.277479 0.022050 7 1 0 2.505319 -0.860723 1.019230 8 1 0 2.567666 -1.073794 -0.733291 9 1 0 1.314007 1.092709 -1.030694 10 1 0 1.239505 1.295241 0.709737 11 1 0 -0.075975 -0.829341 0.909939 12 1 0 -0.037756 -1.040197 -0.823762 13 1 0 -1.284238 1.374242 0.582831 14 1 0 -3.464532 0.378545 -0.110136 15 1 0 -2.625822 -1.071334 -0.722978 16 1 0 -2.634883 -0.704028 1.005586 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7090740 1.9573837 1.8606528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5194542904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.590382 -0.261967 0.008172 2 C 2 1.9255 1.100 -1.306883 0.518619 -0.088318 3 C 3 1.9255 1.100 -0.027162 -0.279148 -0.035798 4 C 4 1.9255 1.100 1.262697 0.544672 -0.086510 5 C 5 1.9255 1.100 2.508584 -0.328642 0.064369 6 H 6 1.4430 1.100 3.415589 0.277479 0.022050 7 H 7 1.4430 1.100 2.505319 -0.860723 1.019230 8 H 8 1.4430 1.100 2.567666 -1.073794 -0.733291 9 H 9 1.4430 1.100 1.314007 1.092709 -1.030694 10 H 10 1.4430 1.100 1.239505 1.295241 0.709737 11 H 11 1.4430 1.100 -0.075975 -0.829341 0.909939 12 H 12 1.4430 1.100 -0.037756 -1.040197 -0.823762 13 H 13 1.4430 1.100 -1.284238 1.374242 0.582831 14 H 14 1.4430 1.100 -3.464532 0.378545 -0.110136 15 H 15 1.4430 1.100 -2.625822 -1.071334 -0.722978 16 H 16 1.4430 1.100 -2.634883 -0.704028 1.005586 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.72D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4553472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 816 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1214 238. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -196.955283966 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0060 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.35015 -10.23429 -10.22841 -10.19235 -10.16939 Alpha occ. eigenvalues -- -0.88134 -0.80381 -0.73147 -0.64937 -0.62233 Alpha occ. eigenvalues -- -0.52732 -0.50041 -0.48336 -0.47101 -0.43676 Alpha occ. eigenvalues -- -0.42559 -0.41471 -0.37785 -0.36654 -0.35678 Alpha virt. eigenvalues -- -0.20629 0.00230 0.01325 0.02013 0.03109 Alpha virt. eigenvalues -- 0.03635 0.04758 0.05898 0.06150 0.06757 Alpha virt. eigenvalues -- 0.07291 0.08313 0.09386 0.09462 0.10158 Alpha virt. eigenvalues -- 0.11844 0.12694 0.14353 0.15364 0.15626 Alpha virt. eigenvalues -- 0.15895 0.16056 0.16968 0.17861 0.18688 Alpha virt. eigenvalues -- 0.20438 0.20631 0.21019 0.21223 0.22141 Alpha virt. eigenvalues -- 0.22273 0.24304 0.25176 0.26082 0.27760 Alpha virt. eigenvalues -- 0.28128 0.37082 0.38166 0.38844 0.39931 Alpha virt. eigenvalues -- 0.41031 0.41822 0.44939 0.47666 0.49102 Alpha virt. eigenvalues -- 0.50623 0.50930 0.52189 0.53741 0.54947 Alpha virt. eigenvalues -- 0.55670 0.56195 0.57192 0.59142 0.59938 Alpha virt. eigenvalues -- 0.60181 0.61775 0.63036 0.64177 0.66950 Alpha virt. eigenvalues -- 0.67125 0.67866 0.70114 0.71731 0.71837 Alpha virt. eigenvalues -- 0.74999 0.83003 0.84459 0.86263 0.86567 Alpha virt. eigenvalues -- 0.88037 0.88698 0.91973 0.96310 0.99278 Alpha virt. eigenvalues -- 1.00499 1.00788 1.06473 1.08488 1.11034 Alpha virt. eigenvalues -- 1.16690 1.19692 1.20576 1.21441 1.23510 Alpha virt. eigenvalues -- 1.23805 1.25539 1.32210 1.35123 1.36508 Alpha virt. eigenvalues -- 1.37710 1.42097 1.42932 1.46355 1.64389 Alpha virt. eigenvalues -- 1.67171 1.69248 1.70318 1.73709 1.77569 Alpha virt. eigenvalues -- 1.81120 1.86164 1.88322 1.90419 1.98788 Alpha virt. eigenvalues -- 2.01647 2.05482 2.11053 2.14630 2.14699 Alpha virt. eigenvalues -- 2.18875 2.20310 2.23062 2.24979 2.28513 Alpha virt. eigenvalues -- 2.28602 2.30356 2.32254 2.32730 2.36733 Alpha virt. eigenvalues -- 2.39595 2.42595 2.42881 2.45988 2.49619 Alpha virt. eigenvalues -- 2.55504 2.58968 2.61730 2.63002 2.65704 Alpha virt. eigenvalues -- 2.67590 2.71307 2.74989 2.79577 2.82860 Alpha virt. eigenvalues -- 2.85214 2.87030 2.89516 3.02595 3.12114 Alpha virt. eigenvalues -- 3.13206 3.17998 3.18760 3.21072 3.23596 Alpha virt. eigenvalues -- 3.26524 3.30116 3.32229 3.33363 3.35340 Alpha virt. eigenvalues -- 3.38750 3.41914 3.42603 3.44881 3.47027 Alpha virt. eigenvalues -- 3.48934 3.49965 3.52958 3.53893 3.56520 Alpha virt. eigenvalues -- 3.57455 3.59816 3.61213 3.71785 3.80648 Alpha virt. eigenvalues -- 3.85931 4.15414 4.18422 4.19681 4.20782 Alpha virt. eigenvalues -- 4.23411 4.26179 4.28606 4.37740 4.49474 Alpha virt. eigenvalues -- 4.53736 23.64042 23.85655 23.89183 23.98365 Alpha virt. eigenvalues -- 24.02212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455091 0.072838 0.105565 -0.110405 -0.018432 0.000213 2 C 0.072838 5.144170 -0.237508 0.347667 -0.090325 -0.000452 3 C 0.105565 -0.237508 5.766847 -0.283340 0.111788 0.022946 4 C -0.110405 0.347667 -0.283340 5.487457 0.039802 -0.047166 5 C -0.018432 -0.090325 0.111788 0.039802 5.306212 0.404163 6 H 0.000213 -0.000452 0.022946 -0.047166 0.404163 0.548719 7 H 0.000019 -0.000983 -0.018481 -0.035077 0.424184 -0.025753 8 H 0.000199 0.002594 -0.020440 -0.030221 0.417978 -0.026229 9 H -0.003256 -0.002351 -0.056974 0.447833 -0.039647 -0.004364 10 H 0.001955 -0.021779 -0.035766 0.432383 -0.034542 -0.004525 11 H -0.019862 -0.000133 0.408027 -0.042911 -0.006257 -0.000105 12 H -0.002675 -0.068097 0.455435 -0.055164 0.005630 -0.000184 13 H -0.038295 0.374497 -0.009065 -0.013223 0.005466 -0.000013 14 H 0.382543 -0.038650 0.025055 0.001373 0.000272 -0.000000 15 H 0.399343 -0.037921 0.002992 -0.001015 0.001614 0.000000 16 H 0.368183 0.044160 -0.058024 0.004657 -0.001299 0.000000 7 8 9 10 11 12 1 C 0.000019 0.000199 -0.003256 0.001955 -0.019862 -0.002675 2 C -0.000983 0.002594 -0.002351 -0.021779 -0.000133 -0.068097 3 C -0.018481 -0.020440 -0.056974 -0.035766 0.408027 0.455435 4 C -0.035077 -0.030221 0.447833 0.432383 -0.042911 -0.055164 5 C 0.424184 0.417978 -0.039647 -0.034542 -0.006257 0.005630 6 H -0.025753 -0.026229 -0.004364 -0.004525 -0.000105 -0.000184 7 H 0.555654 -0.033950 0.007020 -0.007051 0.004109 -0.000303 8 H -0.033950 0.555215 -0.006845 0.007108 -0.000432 0.003775 9 H 0.007020 -0.006845 0.556377 -0.039632 0.005936 -0.005772 10 H -0.007051 0.007108 -0.039632 0.565360 -0.006811 0.006639 11 H 0.004109 -0.000432 0.005936 -0.006811 0.449815 -0.024845 12 H -0.000303 0.003775 -0.005772 0.006639 -0.024845 0.497068 13 H 0.000045 0.000010 0.000097 0.004911 0.000045 0.004727 14 H 0.000000 0.000001 0.000012 -0.000012 0.000243 -0.000331 15 H 0.000005 -0.000011 0.000078 -0.000006 0.001311 0.001827 16 H -0.000007 0.000002 -0.000053 0.000076 -0.003483 0.001449 13 14 15 16 1 C -0.038295 0.382543 0.399343 0.368183 2 C 0.374497 -0.038650 -0.037921 0.044160 3 C -0.009065 0.025055 0.002992 -0.058024 4 C -0.013223 0.001373 -0.001015 0.004657 5 C 0.005466 0.000272 0.001614 -0.001299 6 H -0.000013 -0.000000 0.000000 0.000000 7 H 0.000045 0.000000 0.000005 -0.000007 8 H 0.000010 0.000001 -0.000011 0.000002 9 H 0.000097 0.000012 0.000078 -0.000053 10 H 0.004911 -0.000012 -0.000006 0.000076 11 H 0.000045 0.000243 0.001311 -0.003483 12 H 0.004727 -0.000331 0.001827 0.001449 13 H 0.456441 -0.004744 0.004217 -0.000201 14 H -0.004744 0.473676 -0.021661 -0.011443 15 H 0.004217 -0.021661 0.479306 -0.018196 16 H -0.000201 -0.011443 -0.018196 0.425947 Mulliken charges: 1 1 C -0.593022 2 C 0.512271 3 C -0.179057 4 C -0.142650 5 C -0.526607 6 H 0.132749 7 H 0.130568 8 H 0.131246 9 H 0.141541 10 H 0.131690 11 H 0.235353 12 H 0.180820 13 H 0.215085 14 H 0.193665 15 H 0.188115 16 H 0.248233 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036991 2 C 0.727356 3 C 0.237116 4 C 0.130581 5 C -0.132043 Electronic spatial extent (au): = 679.2627 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6632 Y= 0.4968 Z= 0.5762 Tot= 5.7140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8843 YY= -28.2588 ZZ= -28.9205 XY= -0.2429 XZ= -1.0256 YZ= -0.2517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4703 YY= -3.9043 ZZ= -4.5660 XY= -0.2429 XZ= -1.0256 YZ= -0.2517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.3140 YYY= 1.6584 ZZZ= 1.8558 XYY= -6.5096 XXY= 0.8584 XXZ= 2.1016 XZZ= -5.1245 YZZ= -1.2880 YYZ= 0.7060 XYZ= 0.4543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -638.7643 YYYY= -97.1706 ZZZZ= -55.9869 XXXY= 9.3130 XXXZ= -6.9486 YYYX= -0.1686 YYYZ= 2.7335 ZZZX= -3.6257 ZZZY= -1.5868 XXYY= -132.3298 XXZZ= -128.5434 YYZZ= -20.9803 XXYZ= -1.9456 YYXZ= -1.2606 ZZXY= 1.8537 N-N= 1.755194542904D+02 E-N=-7.976076630879D+02 KE= 1.957813292462D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021640203 0.047099030 0.022639524 2 6 0.073780823 -0.087355789 -0.046036849 3 6 -0.032449491 0.046951217 0.015319639 4 6 0.000346194 -0.003545418 0.004973936 5 6 0.000882965 0.000028212 -0.000829746 6 1 -0.000633247 -0.000012922 -0.000622244 7 1 0.000112624 -0.000118386 0.000117997 8 1 -0.000144002 -0.000126552 0.000076017 9 1 0.000231132 0.000184107 -0.001902897 10 1 0.000337460 0.000351225 -0.000244479 11 1 -0.005283036 -0.007177444 -0.008709420 12 1 0.003123926 -0.002370822 -0.002309808 13 1 -0.022199037 0.020889326 0.012678845 14 1 -0.000328571 -0.003082800 -0.000873346 15 1 0.002204144 -0.002731619 -0.001208631 16 1 0.001658319 -0.008981366 0.006931461 ------------------------------------------------------------------- Cartesian Forces: Max 0.087355789 RMS 0.022056073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030089991 RMS 0.008332708 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 --- 0.00351 0.00383 0.00648 0.00696 0.01896 Eigenvalues --- 0.03584 0.03745 0.04848 0.05269 0.05500 Eigenvalues --- 0.05539 0.06998 0.07602 0.08244 0.09928 Eigenvalues --- 0.12137 0.12300 0.13170 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21894 Eigenvalues --- 0.21958 0.22918 0.29301 0.29521 0.31458 Eigenvalues --- 0.31825 0.34181 0.34216 0.34299 0.34450 Eigenvalues --- 0.34456 0.34478 0.34595 0.34616 0.34664 Eigenvalues --- 0.34797 0.35082 RFO step: Lambda=-4.19228733D-02 EMin= 3.51455020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07149445 RMS(Int)= 0.01072366 Iteration 2 RMS(Cart)= 0.01277612 RMS(Int)= 0.00670623 Iteration 3 RMS(Cart)= 0.00010846 RMS(Int)= 0.00670573 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00670573 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00670573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84465 -0.02748 0.00000 -0.07628 -0.07628 2.76836 R2 2.06005 0.00042 0.00000 0.00107 0.00107 2.06112 R3 2.06224 -0.00031 0.00000 -0.00080 -0.00080 2.06144 R4 2.06338 0.00636 0.00000 0.01639 0.01639 2.07977 R5 2.85147 -0.02734 0.00000 -0.07670 -0.07670 2.77477 R6 2.05541 0.00413 0.00000 0.01052 0.01052 2.06593 R7 2.89380 0.00167 0.00000 0.00498 0.00498 2.89878 R8 2.06967 0.00645 0.00000 0.01680 0.01680 2.08647 R9 2.07026 0.00056 0.00000 0.00146 0.00146 2.07172 R10 2.88929 -0.00029 0.00000 -0.00086 -0.00086 2.88843 R11 2.06531 -0.00063 0.00000 -0.00163 -0.00163 2.06368 R12 2.06828 -0.00053 0.00000 -0.00138 -0.00138 2.06690 R13 2.06303 -0.00059 0.00000 -0.00152 -0.00152 2.06151 R14 2.06567 0.00012 0.00000 0.00031 0.00031 2.06598 R15 2.06578 -0.00021 0.00000 -0.00055 -0.00055 2.06523 A1 1.95204 0.00338 0.00000 0.02070 0.01967 1.97171 A2 1.94909 0.00526 0.00000 0.03279 0.03204 1.98113 A3 1.87889 -0.01612 0.00000 -0.09012 -0.09017 1.78872 A4 1.91454 0.00110 0.00000 0.02329 0.02190 1.93644 A5 1.88003 0.00243 0.00000 -0.00094 -0.00136 1.87867 A6 1.88644 0.00356 0.00000 0.01052 0.01081 1.89725 A7 2.03391 0.03009 0.00000 0.15843 0.12725 2.16116 A8 1.96722 -0.00329 0.00000 0.08420 0.05059 2.01780 A9 1.95710 -0.00137 0.00000 0.09578 0.06306 2.02016 A10 2.01394 0.00674 0.00000 0.02650 0.02588 2.03982 A11 1.83159 -0.01157 0.00000 -0.08421 -0.08393 1.74766 A12 1.91138 0.00053 0.00000 0.01919 0.01812 1.92950 A13 1.91388 0.00402 0.00000 0.01737 0.01756 1.93144 A14 1.93697 -0.00086 0.00000 0.01765 0.01659 1.95356 A15 1.84592 0.00015 0.00000 -0.00434 -0.00449 1.84143 A16 1.95608 -0.00054 0.00000 -0.00281 -0.00282 1.95326 A17 1.91550 -0.00123 0.00000 -0.00997 -0.00996 1.90554 A18 1.90391 0.00049 0.00000 0.00255 0.00256 1.90647 A19 1.91072 0.00111 0.00000 0.00605 0.00602 1.91674 A20 1.91472 -0.00003 0.00000 0.00112 0.00111 1.91583 A21 1.86045 0.00023 0.00000 0.00335 0.00334 1.86379 A22 1.93483 -0.00104 0.00000 -0.00567 -0.00567 1.92916 A23 1.94099 0.00034 0.00000 0.00190 0.00190 1.94289 A24 1.94055 0.00015 0.00000 0.00105 0.00105 1.94160 A25 1.88241 0.00024 0.00000 0.00064 0.00064 1.88305 A26 1.88101 0.00037 0.00000 0.00145 0.00145 1.88246 A27 1.88153 -0.00003 0.00000 0.00078 0.00078 1.88231 D1 -3.06931 0.00887 0.00000 0.17371 0.17482 -2.89449 D2 0.91487 -0.01591 0.00000 -0.21748 -0.21924 0.69562 D3 -0.91612 0.01672 0.00000 0.24378 0.24583 -0.67029 D4 3.06805 -0.00807 0.00000 -0.14742 -0.14823 2.91982 D5 1.15194 0.01403 0.00000 0.21926 0.22040 1.37233 D6 -1.14707 -0.01075 0.00000 -0.17193 -0.17367 -1.32074 D7 -3.10563 -0.01082 0.00000 -0.16896 -0.17145 3.00611 D8 -0.99725 -0.01000 0.00000 -0.19135 -0.19414 -1.19139 D9 0.97732 -0.01538 0.00000 -0.22991 -0.23281 0.74452 D10 -0.80196 0.01283 0.00000 0.21445 0.21741 -0.58455 D11 1.30642 0.01364 0.00000 0.19207 0.19472 1.50114 D12 -3.00219 0.00827 0.00000 0.15350 0.15605 -2.84614 D13 3.07562 -0.00451 0.00000 -0.04880 -0.04903 3.02660 D14 -1.08066 -0.00433 0.00000 -0.04999 -0.05019 -1.13085 D15 0.95171 -0.00447 0.00000 -0.05013 -0.05034 0.90137 D16 1.01256 0.00302 0.00000 0.02955 0.02963 1.04219 D17 3.13946 0.00320 0.00000 0.02836 0.02846 -3.11526 D18 -1.11135 0.00306 0.00000 0.02823 0.02831 -1.08304 D19 -1.02047 0.00091 0.00000 0.01391 0.01403 -1.00644 D20 1.10643 0.00109 0.00000 0.01272 0.01286 1.11930 D21 3.13880 0.00095 0.00000 0.01258 0.01271 -3.13167 D22 3.13824 -0.00046 0.00000 -0.00411 -0.00412 3.13412 D23 -1.05077 -0.00062 0.00000 -0.00584 -0.00584 -1.05662 D24 1.04612 -0.00033 0.00000 -0.00286 -0.00286 1.04326 D25 1.00860 0.00069 0.00000 0.00621 0.00623 1.01483 D26 3.10277 0.00052 0.00000 0.00449 0.00450 3.10727 D27 -1.08351 0.00081 0.00000 0.00747 0.00748 -1.07604 D28 -1.02724 -0.00021 0.00000 -0.00197 -0.00198 -1.02922 D29 1.06693 -0.00037 0.00000 -0.00370 -0.00370 1.06323 D30 -3.11935 -0.00008 0.00000 -0.00072 -0.00072 -3.12008 Item Value Threshold Converged? Maximum Force 0.030090 0.000450 NO RMS Force 0.008333 0.000300 NO Maximum Displacement 0.253918 0.001800 NO RMS Displacement 0.068357 0.001200 NO Predicted change in Energy=-3.376945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021603 0.036823 0.000851 2 6 0 0.111664 -0.134368 1.449652 3 6 0 1.387167 -0.036201 2.170412 4 6 0 1.321307 -0.060105 3.702781 5 6 0 2.712864 -0.114425 4.332782 6 1 0 2.640038 -0.122951 5.421220 7 1 0 3.253562 -1.013500 4.025300 8 1 0 3.312509 0.752344 4.043809 9 1 0 0.790691 0.827810 4.052972 10 1 0 0.735404 -0.925753 4.024763 11 1 0 1.896217 -0.938337 1.788196 12 1 0 1.974860 0.811483 1.799011 13 1 0 -0.656533 -0.749736 1.925445 14 1 0 -1.055644 0.172764 -0.318375 15 1 0 0.618337 0.821353 -0.405324 16 1 0 0.321951 -0.934505 -0.386119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464954 0.000000 3 C 2.587849 1.468346 0.000000 4 C 3.939173 2.558386 1.533970 0.000000 5 C 5.125018 3.883179 2.537604 1.528491 0.000000 6 H 6.040717 4.708095 3.484962 2.167034 1.090905 7 H 5.293966 4.156724 2.806983 2.178667 1.093268 8 H 5.289025 4.214418 2.799708 2.177443 1.092872 9 H 4.207751 2.857296 2.155535 1.092052 2.158900 10 H 4.206124 2.765238 2.157478 1.093755 2.159508 11 H 2.797065 1.986355 1.104115 2.183449 2.796544 12 H 2.796309 2.118533 1.096307 2.193430 2.796775 13 H 2.173907 1.093245 2.178497 2.747065 4.189478 14 H 1.090700 2.140760 3.493573 4.676945 5.993111 15 H 1.090866 2.147337 2.821510 4.260007 5.264254 16 H 1.100569 2.013577 2.911612 4.299115 5.353225 6 7 8 9 10 6 H 0.000000 7 H 1.765809 0.000000 8 H 1.765112 1.766925 0.000000 9 H 2.489203 3.075210 2.522963 0.000000 10 H 2.494436 2.519686 3.075360 1.754661 0.000000 11 H 3.796970 2.617760 3.154691 3.077445 2.519896 12 H 3.799477 3.149921 2.613794 2.546146 3.083538 13 H 4.845687 4.446100 4.743101 3.018191 2.524997 14 H 6.832895 6.232494 6.200429 4.790272 4.824669 15 H 6.239199 5.471885 5.201742 4.461631 4.763586 16 H 6.305341 5.297282 5.604745 4.799062 4.430225 11 12 13 14 15 11 H 0.000000 12 H 1.751619 0.000000 13 H 2.563385 3.062290 0.000000 14 H 3.792844 3.751698 2.458662 0.000000 15 H 3.088854 2.588310 3.086438 1.797342 0.000000 16 H 2.684395 3.248904 2.516922 1.768729 1.780801 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605331 -0.223189 -0.043669 2 6 0 -1.294610 0.429141 0.007000 3 6 0 -0.019067 -0.298203 0.007071 4 6 0 1.258082 0.541744 -0.121150 5 6 0 2.518112 -0.305789 0.052909 6 1 0 3.411671 0.311512 -0.049867 7 1 0 2.547068 -0.777062 1.038961 8 1 0 2.569631 -1.097704 -0.698480 9 1 0 1.271033 1.028012 -1.098879 10 1 0 1.241900 1.338669 0.627816 11 1 0 -0.070386 -0.780284 0.999056 12 1 0 -0.043993 -1.118961 -0.719307 13 1 0 -1.276945 1.418878 0.470997 14 1 0 -3.415527 0.467276 -0.281295 15 1 0 -2.632110 -1.095828 -0.697712 16 1 0 -2.745454 -0.556729 0.995740 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6708175 1.9477534 1.8600758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.1683701135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.605331 -0.223189 -0.043669 2 C 2 1.9255 1.100 -1.294610 0.429141 0.007000 3 C 3 1.9255 1.100 -0.019067 -0.298203 0.007071 4 C 4 1.9255 1.100 1.258082 0.541744 -0.121150 5 C 5 1.9255 1.100 2.518112 -0.305789 0.052909 6 H 6 1.4430 1.100 3.411671 0.311512 -0.049867 7 H 7 1.4430 1.100 2.547068 -0.777062 1.038961 8 H 8 1.4430 1.100 2.569631 -1.097704 -0.698480 9 H 9 1.4430 1.100 1.271033 1.028012 -1.098879 10 H 10 1.4430 1.100 1.241900 1.338669 0.627816 11 H 11 1.4430 1.100 -0.070386 -0.780284 0.999056 12 H 12 1.4430 1.100 -0.043993 -1.118961 -0.719307 13 H 13 1.4430 1.100 -1.276945 1.418878 0.470997 14 H 14 1.4430 1.100 -3.415527 0.467276 -0.281295 15 H 15 1.4430 1.100 -2.632110 -1.095828 -0.697712 16 H 16 1.4430 1.100 -2.745454 -0.556729 0.995740 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.59D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999718 0.023748 0.000055 0.000232 Ang= 2.72 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 992 602. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-14 for 1169 1144. Error on total polarization charges = 0.00869 SCF Done: E(RB3LYP) = -196.983134976 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004764953 0.024151698 0.015281612 2 6 0.025320937 -0.038212182 -0.016099968 3 6 -0.019170414 0.025828178 0.002933397 4 6 0.000040480 -0.004464583 0.002111627 5 6 0.000731267 0.000105543 -0.000946880 6 1 -0.000355942 0.000131240 -0.000063128 7 1 -0.000258296 0.000093837 0.000086379 8 1 -0.000079836 -0.000033540 0.000159646 9 1 0.000137872 0.000365742 -0.001433218 10 1 0.000044337 0.000284991 -0.000359858 11 1 0.000436409 -0.004829202 -0.002575586 12 1 0.001805213 -0.003101818 -0.002232773 13 1 -0.005295827 0.011252698 0.003560864 14 1 -0.000062632 -0.003610070 0.000575858 15 1 0.001926035 -0.003289664 -0.000182669 16 1 -0.000454649 -0.004672867 -0.000815301 ------------------------------------------------------------------- Cartesian Forces: Max 0.038212182 RMS 0.009723028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014675993 RMS 0.003320372 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= -2.79D-02 DEPred=-3.38D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 5.0454D-01 2.1951D+00 Trust test= 8.25D-01 RLast= 7.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00383 0.00647 0.00695 0.02801 Eigenvalues --- 0.03561 0.03626 0.04854 0.05217 0.05485 Eigenvalues --- 0.05571 0.06389 0.08059 0.08204 0.10041 Eigenvalues --- 0.12097 0.13364 0.14833 0.15479 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.20508 Eigenvalues --- 0.21898 0.21998 0.27076 0.29315 0.29521 Eigenvalues --- 0.31659 0.34162 0.34191 0.34299 0.34450 Eigenvalues --- 0.34457 0.34477 0.34548 0.34616 0.34669 Eigenvalues --- 0.34800 0.35132 RFO step: Lambda=-3.24839567D-03 EMin= 3.51476019D-03 Quartic linear search produced a step of 0.74432. Iteration 1 RMS(Cart)= 0.06680808 RMS(Int)= 0.01829272 Iteration 2 RMS(Cart)= 0.01800605 RMS(Int)= 0.00809584 Iteration 3 RMS(Cart)= 0.00041398 RMS(Int)= 0.00809054 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00809054 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00809054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76836 -0.01291 -0.05678 -0.00435 -0.06113 2.70723 R2 2.06112 -0.00057 0.00080 -0.00375 -0.00295 2.05817 R3 2.06144 -0.00118 -0.00060 -0.00519 -0.00578 2.05566 R4 2.07977 0.00429 0.01220 0.00742 0.01962 2.09939 R5 2.77477 -0.01468 -0.05709 -0.01445 -0.07154 2.70323 R6 2.06593 -0.00106 0.00783 -0.01426 -0.00643 2.05950 R7 2.89878 -0.00038 0.00371 -0.00655 -0.00285 2.89594 R8 2.08647 0.00504 0.01251 0.01108 0.02358 2.11006 R9 2.07172 -0.00067 0.00109 -0.00467 -0.00359 2.06813 R10 2.88843 -0.00031 -0.00064 -0.00108 -0.00172 2.88671 R11 2.06368 -0.00022 -0.00121 0.00030 -0.00092 2.06276 R12 2.06690 -0.00036 -0.00103 -0.00063 -0.00166 2.06524 R13 2.06151 -0.00003 -0.00113 0.00114 0.00000 2.06151 R14 2.06598 -0.00025 0.00023 -0.00152 -0.00129 2.06469 R15 2.06523 -0.00010 -0.00041 -0.00005 -0.00046 2.06477 A1 1.97171 -0.00071 0.01464 -0.02122 -0.00805 1.96367 A2 1.98113 0.00165 0.02385 -0.00056 0.02225 2.00338 A3 1.78872 -0.00223 -0.06712 0.04502 -0.02231 1.76641 A4 1.93644 0.00249 0.01630 0.03109 0.04564 1.98208 A5 1.87867 -0.00150 -0.00101 -0.03790 -0.03976 1.83891 A6 1.89725 -0.00029 0.00805 -0.01938 -0.01099 1.88626 A7 2.16116 0.00463 0.09472 -0.04392 0.01136 2.17252 A8 2.01780 -0.00071 0.03765 0.03350 0.03150 2.04930 A9 2.02016 -0.00011 0.04694 0.02971 0.03724 2.05740 A10 2.03982 0.00065 0.01926 -0.01278 0.00479 2.04461 A11 1.74766 -0.00236 -0.06247 0.02325 -0.03918 1.70848 A12 1.92950 0.00011 0.01349 0.00900 0.02029 1.94979 A13 1.93144 0.00011 0.01307 -0.03457 -0.02137 1.91007 A14 1.95356 0.00175 0.01235 0.03085 0.04151 1.99507 A15 1.84143 -0.00087 -0.00334 -0.02037 -0.02320 1.81823 A16 1.95326 -0.00002 -0.00210 0.00091 -0.00124 1.95202 A17 1.90554 -0.00110 -0.00741 -0.01473 -0.02215 1.88339 A18 1.90647 0.00013 0.00191 0.00245 0.00434 1.91081 A19 1.91674 0.00056 0.00448 -0.00191 0.00241 1.91915 A20 1.91583 0.00020 0.00083 0.00979 0.01057 1.92640 A21 1.86379 0.00023 0.00249 0.00352 0.00596 1.86976 A22 1.92916 -0.00058 -0.00422 -0.00207 -0.00630 1.92286 A23 1.94289 -0.00004 0.00141 -0.00141 -0.00001 1.94288 A24 1.94160 0.00016 0.00078 0.00111 0.00189 1.94349 A25 1.88305 0.00027 0.00048 0.00168 0.00215 1.88520 A26 1.88246 0.00010 0.00108 -0.00179 -0.00071 1.88175 A27 1.88231 0.00011 0.00058 0.00259 0.00316 1.88547 D1 -2.89449 0.00289 0.13012 0.08549 0.21515 -2.67934 D2 0.69562 -0.00655 -0.16319 0.02766 -0.13551 0.56011 D3 -0.67029 0.00716 0.18298 0.10981 0.29328 -0.37701 D4 2.91982 -0.00228 -0.11033 0.05198 -0.05737 2.86245 D5 1.37233 0.00625 0.16405 0.11361 0.27691 1.64924 D6 -1.32074 -0.00319 -0.12926 0.05578 -0.07375 -1.39449 D7 3.00611 -0.00365 -0.12761 -0.07058 -0.19936 2.80675 D8 -1.19139 -0.00481 -0.14450 -0.10331 -0.24901 -1.44040 D9 0.74452 -0.00686 -0.17328 -0.11217 -0.28699 0.45752 D10 -0.58455 0.00567 0.16182 -0.01184 0.15143 -0.43312 D11 1.50114 0.00451 0.14493 -0.04457 0.10177 1.60291 D12 -2.84614 0.00245 0.11615 -0.05343 0.06379 -2.78235 D13 3.02660 -0.00153 -0.03649 0.00930 -0.02763 2.99896 D14 -1.13085 -0.00160 -0.03736 -0.00266 -0.04037 -1.17122 D15 0.90137 -0.00187 -0.03747 -0.00536 -0.04323 0.85813 D16 1.04219 0.00102 0.02206 0.01232 0.03424 1.07643 D17 -3.11526 0.00095 0.02119 0.00036 0.02150 -3.09376 D18 -1.08304 0.00069 0.02107 -0.00234 0.01864 -1.06441 D19 -1.00644 0.00093 0.01044 0.04067 0.05156 -0.95488 D20 1.11930 0.00086 0.00957 0.02871 0.03882 1.15812 D21 -3.13167 0.00060 0.00946 0.02601 0.03596 -3.09571 D22 3.13412 -0.00049 -0.00306 -0.01632 -0.01941 3.11471 D23 -1.05662 -0.00056 -0.00435 -0.01652 -0.02089 -1.07751 D24 1.04326 -0.00034 -0.00213 -0.01344 -0.01559 1.02767 D25 1.01483 0.00054 0.00463 0.00307 0.00774 1.02256 D26 3.10727 0.00046 0.00335 0.00287 0.00626 3.11353 D27 -1.07604 0.00068 0.00557 0.00595 0.01156 -1.06448 D28 -1.02922 -0.00019 -0.00147 -0.00585 -0.00733 -1.03655 D29 1.06323 -0.00027 -0.00276 -0.00604 -0.00881 1.05442 D30 -3.12008 -0.00005 -0.00054 -0.00296 -0.00351 -3.12359 Item Value Threshold Converged? Maximum Force 0.014676 0.000450 NO RMS Force 0.003320 0.000300 NO Maximum Displacement 0.252533 0.001800 NO RMS Displacement 0.083035 0.001200 NO Predicted change in Energy=-5.624601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008176 0.083306 0.049984 2 6 0 0.179717 -0.268002 1.426078 3 6 0 1.399564 -0.082548 2.149870 4 6 0 1.311453 -0.080477 3.679797 5 6 0 2.694337 -0.075618 4.328724 6 1 0 2.599966 -0.046714 5.415157 7 1 0 3.261185 -0.970914 4.062510 8 1 0 3.275477 0.796731 4.020306 9 1 0 0.754565 0.808121 3.982764 10 1 0 0.737832 -0.948983 4.013020 11 1 0 1.922298 -1.008477 1.809007 12 1 0 1.998420 0.732608 1.731989 13 1 0 -0.635214 -0.790917 1.926279 14 1 0 -1.048660 0.302014 -0.186203 15 1 0 0.689537 0.826160 -0.330392 16 1 0 0.210492 -0.883595 -0.451514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432605 0.000000 3 C 2.533528 1.430488 0.000000 4 C 3.865720 2.528881 1.532463 0.000000 5 C 5.063246 3.845216 2.534540 1.527579 0.000000 6 H 5.966942 4.671116 3.479130 2.161685 1.090906 7 H 5.282090 4.115861 2.813009 2.177338 1.092584 8 H 5.201424 4.177010 2.791185 2.177804 1.092629 9 H 4.071105 2.832868 2.137479 1.091568 2.159491 10 H 4.162668 2.732673 2.158687 1.092878 2.165721 11 H 2.830704 1.931716 1.116595 2.175815 2.795576 12 H 2.697623 2.098210 1.094410 2.219681 2.807234 13 H 2.162851 1.089840 2.166125 2.714602 4.167650 14 H 1.089139 2.105535 3.405719 4.545589 5.876836 15 H 1.087806 2.131266 2.735249 4.158170 5.151678 16 H 1.110952 1.976172 2.970315 4.350269 5.447292 6 7 8 9 10 6 H 0.000000 7 H 1.766638 0.000000 8 H 1.764461 1.768206 0.000000 9 H 2.487569 3.074812 2.521218 0.000000 10 H 2.499525 2.523934 3.080133 1.757445 0.000000 11 H 3.793223 2.621509 3.159069 3.064124 2.502834 12 H 3.812469 3.150855 2.621331 2.572716 3.101602 13 H 4.815859 4.447224 4.711590 2.952548 2.502944 14 H 6.693976 6.184389 6.052902 4.570345 4.731809 15 H 6.117432 5.398188 5.061277 4.313684 4.692408 16 H 6.389663 5.448924 5.675809 4.777107 4.496046 11 12 13 14 15 11 H 0.000000 12 H 1.744450 0.000000 13 H 2.569426 3.048755 0.000000 14 H 3.811147 3.626234 2.414128 0.000000 15 H 3.076137 2.444452 3.076112 1.821222 0.000000 16 H 2.838279 3.252151 2.525412 1.749721 1.779724 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558740 -0.214817 -0.106193 2 6 0 -1.279882 0.395872 0.103423 3 6 0 -0.032235 -0.302584 0.060636 4 6 0 1.232842 0.537677 -0.144267 5 6 0 2.502088 -0.294608 0.028408 6 1 0 3.383793 0.322591 -0.149747 7 1 0 2.574503 -0.703564 1.038977 8 1 0 2.529874 -1.128752 -0.676766 9 1 0 1.197108 0.958216 -1.150940 10 1 0 1.230149 1.377117 0.555531 11 1 0 -0.046247 -0.705278 1.101993 12 1 0 -0.088563 -1.193738 -0.572140 13 1 0 -1.267127 1.444185 0.401129 14 1 0 -3.299792 0.488448 -0.483663 15 1 0 -2.531293 -1.153807 -0.654704 16 1 0 -2.866849 -0.434658 0.938293 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7203096 1.9926440 1.9060098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.6284753291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.558740 -0.214817 -0.106193 2 C 2 1.9255 1.100 -1.279882 0.395872 0.103423 3 C 3 1.9255 1.100 -0.032235 -0.302584 0.060636 4 C 4 1.9255 1.100 1.232842 0.537677 -0.144267 5 C 5 1.9255 1.100 2.502088 -0.294608 0.028408 6 H 6 1.4430 1.100 3.383793 0.322591 -0.149747 7 H 7 1.4430 1.100 2.574503 -0.703564 1.038977 8 H 8 1.4430 1.100 2.529874 -1.128752 -0.676766 9 H 9 1.4430 1.100 1.197108 0.958216 -1.150940 10 H 10 1.4430 1.100 1.230149 1.377117 0.555531 11 H 11 1.4430 1.100 -0.046247 -0.705278 1.101993 12 H 12 1.4430 1.100 -0.088563 -1.193738 -0.572140 13 H 13 1.4430 1.100 -1.267127 1.444185 0.401129 14 H 14 1.4430 1.100 -3.299792 0.488448 -0.483663 15 H 15 1.4430 1.100 -2.531293 -1.153807 -0.654704 16 H 16 1.4430 1.100 -2.866849 -0.434658 0.938293 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.56D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999746 0.022545 0.000247 -0.000469 Ang= 2.58 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4597932. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1142 295. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1041 618. Error on total polarization charges = 0.00859 SCF Done: E(RB3LYP) = -196.990115421 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663653 0.002333422 -0.002173843 2 6 -0.000260586 0.000945706 0.000663106 3 6 -0.000284533 0.004332395 0.002648164 4 6 0.001647434 -0.000401349 0.001780209 5 6 -0.000153166 -0.000076690 0.000428764 6 1 0.000125419 0.000031004 0.000109645 7 1 -0.000075464 0.000004236 -0.000002595 8 1 -0.000179395 -0.000051649 -0.000035695 9 1 -0.000200538 0.000195654 0.000415271 10 1 0.000265903 0.000183691 -0.000439765 11 1 0.001307247 -0.002279214 0.000310590 12 1 0.000341972 -0.001385598 0.000057952 13 1 0.000291388 -0.001393895 -0.000413872 14 1 -0.001358894 -0.001046362 -0.000949531 15 1 0.000175477 -0.000871930 0.000091960 16 1 -0.002305917 -0.000519421 -0.002490360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332395 RMS 0.001228346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005650654 RMS 0.001357266 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.98D-03 DEPred=-5.62D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 8.4853D-01 2.1072D+00 Trust test= 1.24D+00 RLast= 7.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00383 0.00637 0.00679 0.02204 Eigenvalues --- 0.03091 0.03628 0.04866 0.05289 0.05474 Eigenvalues --- 0.05613 0.06060 0.08145 0.08220 0.10176 Eigenvalues --- 0.12093 0.13598 0.15736 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16100 0.20119 Eigenvalues --- 0.21914 0.21939 0.28288 0.29521 0.29659 Eigenvalues --- 0.31661 0.34173 0.34203 0.34301 0.34450 Eigenvalues --- 0.34457 0.34479 0.34542 0.34616 0.34666 Eigenvalues --- 0.34832 0.35173 RFO step: Lambda=-8.92689484D-04 EMin= 3.51505278D-03 Quartic linear search produced a step of -0.00852. Iteration 1 RMS(Cart)= 0.03374654 RMS(Int)= 0.00077474 Iteration 2 RMS(Cart)= 0.00095612 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70723 0.00565 0.00052 0.01781 0.01833 2.72556 R2 2.05817 0.00129 0.00003 0.00349 0.00352 2.06169 R3 2.05566 -0.00052 0.00005 -0.00170 -0.00165 2.05400 R4 2.09939 0.00113 -0.00017 0.00345 0.00329 2.10268 R5 2.70323 0.00512 0.00061 0.01588 0.01649 2.71972 R6 2.05950 0.00026 0.00005 0.00002 0.00008 2.05958 R7 2.89594 0.00218 0.00002 0.00703 0.00705 2.90299 R8 2.11006 0.00241 -0.00020 0.00735 0.00714 2.11720 R9 2.06813 -0.00087 0.00003 -0.00272 -0.00269 2.06544 R10 2.88671 -0.00005 0.00001 -0.00022 -0.00020 2.88650 R11 2.06276 0.00038 0.00001 0.00110 0.00111 2.06387 R12 2.06524 -0.00042 0.00001 -0.00122 -0.00120 2.06404 R13 2.06151 0.00010 -0.00000 0.00035 0.00035 2.06187 R14 2.06469 -0.00005 0.00001 -0.00021 -0.00020 2.06448 R15 2.06477 -0.00012 0.00000 -0.00035 -0.00035 2.06442 A1 1.96367 0.00007 0.00007 -0.00200 -0.00192 1.96175 A2 2.00338 -0.00029 -0.00019 0.00040 0.00018 2.00356 A3 1.76641 0.00339 0.00019 0.02260 0.02277 1.78917 A4 1.98208 0.00034 -0.00039 0.00450 0.00412 1.98620 A5 1.83891 -0.00278 0.00034 -0.02522 -0.02485 1.81406 A6 1.88626 -0.00072 0.00009 -0.00103 -0.00102 1.88523 A7 2.17252 0.00431 -0.00010 0.01683 0.01683 2.18935 A8 2.04930 -0.00226 -0.00027 -0.00804 -0.00821 2.04109 A9 2.05740 -0.00204 -0.00032 -0.00698 -0.00721 2.05019 A10 2.04461 0.00152 -0.00004 0.00842 0.00833 2.05294 A11 1.70848 0.00006 0.00033 0.00030 0.00069 1.70917 A12 1.94979 -0.00041 -0.00017 0.00558 0.00532 1.95512 A13 1.91007 -0.00119 0.00018 -0.01583 -0.01564 1.89443 A14 1.99507 -0.00030 -0.00035 0.00350 0.00303 1.99810 A15 1.81823 0.00014 0.00020 -0.00632 -0.00615 1.81209 A16 1.95202 0.00087 0.00001 0.00430 0.00430 1.95633 A17 1.88339 0.00006 0.00019 0.00255 0.00274 1.88613 A18 1.91081 -0.00059 -0.00004 -0.00494 -0.00497 1.90584 A19 1.91915 -0.00041 -0.00002 -0.00098 -0.00101 1.91814 A20 1.92640 -0.00010 -0.00009 -0.00075 -0.00083 1.92557 A21 1.86976 0.00014 -0.00005 -0.00033 -0.00038 1.86937 A22 1.92286 0.00024 0.00005 0.00159 0.00165 1.92451 A23 1.94288 -0.00006 0.00000 -0.00040 -0.00040 1.94248 A24 1.94349 -0.00025 -0.00002 -0.00170 -0.00172 1.94176 A25 1.88520 -0.00004 -0.00002 0.00025 0.00023 1.88543 A26 1.88175 -0.00001 0.00001 -0.00022 -0.00021 1.88154 A27 1.88547 0.00012 -0.00003 0.00052 0.00050 1.88597 D1 -2.67934 -0.00004 -0.00183 0.07202 0.07017 -2.60917 D2 0.56011 -0.00004 0.00115 0.05023 0.05137 0.61148 D3 -0.37701 0.00025 -0.00250 0.07704 0.07450 -0.30251 D4 2.86245 0.00025 0.00049 0.05525 0.05570 2.91815 D5 1.64924 0.00133 -0.00236 0.08981 0.08749 1.73673 D6 -1.39449 0.00134 0.00063 0.06801 0.06869 -1.32580 D7 2.80675 0.00018 0.00170 -0.04422 -0.04250 2.76425 D8 -1.44040 -0.00058 0.00212 -0.05951 -0.05738 -1.49778 D9 0.45752 -0.00052 0.00245 -0.06482 -0.06240 0.39512 D10 -0.43312 0.00017 -0.00129 -0.02239 -0.02366 -0.45677 D11 1.60291 -0.00060 -0.00087 -0.03767 -0.03853 1.56437 D12 -2.78235 -0.00053 -0.00054 -0.04298 -0.04355 -2.82591 D13 2.99896 -0.00016 0.00024 -0.00198 -0.00177 2.99719 D14 -1.17122 -0.00009 0.00034 0.00116 0.00148 -1.16974 D15 0.85813 -0.00021 0.00037 -0.00047 -0.00012 0.85801 D16 1.07643 -0.00029 -0.00029 0.00359 0.00331 1.07974 D17 -3.09376 -0.00022 -0.00018 0.00673 0.00657 -3.08719 D18 -1.06441 -0.00033 -0.00016 0.00510 0.00497 -1.05944 D19 -0.95488 0.00054 -0.00044 0.02013 0.01969 -0.93520 D20 1.15812 0.00061 -0.00033 0.02327 0.02294 1.18106 D21 -3.09571 0.00049 -0.00031 0.02165 0.02134 -3.07437 D22 3.11471 0.00017 0.00017 0.00133 0.00150 3.11621 D23 -1.07751 0.00023 0.00018 0.00243 0.00261 -1.07490 D24 1.02767 0.00018 0.00013 0.00166 0.00179 1.02946 D25 1.02256 -0.00020 -0.00007 -0.00402 -0.00408 1.01848 D26 3.11353 -0.00013 -0.00005 -0.00291 -0.00297 3.11056 D27 -1.06448 -0.00019 -0.00010 -0.00369 -0.00378 -1.06826 D28 -1.03655 -0.00006 0.00006 -0.00255 -0.00249 -1.03903 D29 1.05442 0.00000 0.00008 -0.00145 -0.00137 1.05305 D30 -3.12359 -0.00005 0.00003 -0.00222 -0.00219 -3.12578 Item Value Threshold Converged? Maximum Force 0.005651 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.155410 0.001800 NO RMS Displacement 0.033745 0.001200 NO Predicted change in Energy=-4.679388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020432 0.093072 0.036650 2 6 0 0.193442 -0.289111 1.410854 3 6 0 1.410989 -0.091198 2.152300 4 6 0 1.317346 -0.079501 3.685594 5 6 0 2.695019 -0.064645 4.345114 6 1 0 2.593857 -0.030622 5.430975 7 1 0 3.268228 -0.958071 4.086796 8 1 0 3.272712 0.809479 4.035902 9 1 0 0.752877 0.806671 3.983713 10 1 0 0.747295 -0.950156 4.017245 11 1 0 1.939149 -1.026844 1.834721 12 1 0 2.022463 0.710142 1.729723 13 1 0 -0.611599 -0.834833 1.902724 14 1 0 -1.060907 0.351211 -0.165973 15 1 0 0.694102 0.813753 -0.352558 16 1 0 0.128253 -0.866650 -0.506404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442305 0.000000 3 C 2.561035 1.439213 0.000000 4 C 3.890273 2.545887 1.536196 0.000000 5 C 5.095235 3.862403 2.541234 1.527472 0.000000 6 H 5.995711 4.689369 3.486051 2.162920 1.091093 7 H 5.322017 4.130676 2.818347 2.176875 1.092477 8 H 5.229919 4.192813 2.797354 2.176340 1.092444 9 H 4.084916 2.851895 2.143211 1.092154 2.159102 10 H 4.186032 2.745361 2.157851 1.092241 2.164546 11 H 2.885694 1.942011 1.120376 2.170214 2.792712 12 H 2.724095 2.108436 1.092985 2.223996 2.809430 13 H 2.166269 1.089881 2.169366 2.733127 4.182366 14 H 1.091000 2.114187 3.417658 4.547106 5.884711 15 H 1.086933 2.139296 2.758111 4.182464 5.181059 16 H 1.112690 2.003416 3.052121 4.427910 5.546956 6 7 8 9 10 6 H 0.000000 7 H 1.766849 0.000000 8 H 1.764324 1.768288 0.000000 9 H 2.486933 3.074399 2.520377 0.000000 10 H 2.500794 2.521905 3.078051 1.757156 0.000000 11 H 3.788686 2.615917 3.161593 3.063851 2.487932 12 H 3.817655 3.144941 2.625158 2.588752 3.100871 13 H 4.834279 4.454034 4.726742 2.981081 2.516165 14 H 6.695440 6.208194 6.053596 4.551609 4.739458 15 H 6.145835 5.428936 5.089974 4.336675 4.712683 16 H 6.483102 5.564646 5.773177 4.832318 4.566572 11 12 13 14 15 11 H 0.000000 12 H 1.742149 0.000000 13 H 2.558869 3.058621 0.000000 14 H 3.860330 3.637261 2.426538 0.000000 15 H 3.118032 2.472079 3.083665 1.824504 0.000000 16 H 2.964097 3.327847 2.520375 1.735851 1.779777 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577375 -0.210906 -0.119116 2 6 0 -1.286348 0.386421 0.118985 3 6 0 -0.025397 -0.305901 0.073968 4 6 0 1.240747 0.534127 -0.152144 5 6 0 2.515273 -0.289323 0.023027 6 1 0 3.393809 0.328550 -0.169043 7 1 0 2.595614 -0.685021 1.038150 8 1 0 2.541057 -1.131864 -0.671878 9 1 0 1.199079 0.944101 -1.163572 10 1 0 1.238107 1.380668 0.538040 11 1 0 -0.018734 -0.683609 1.128736 12 1 0 -0.078861 -1.215951 -0.528998 13 1 0 -1.275048 1.432038 0.426226 14 1 0 -3.288666 0.494702 -0.550928 15 1 0 -2.548571 -1.171195 -0.627484 16 1 0 -2.959184 -0.378925 0.912423 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7650065 1.9666185 1.8847100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9411649205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.577375 -0.210906 -0.119116 2 C 2 1.9255 1.100 -1.286348 0.386421 0.118985 3 C 3 1.9255 1.100 -0.025397 -0.305901 0.073968 4 C 4 1.9255 1.100 1.240747 0.534127 -0.152144 5 C 5 1.9255 1.100 2.515273 -0.289323 0.023027 6 H 6 1.4430 1.100 3.393809 0.328550 -0.169043 7 H 7 1.4430 1.100 2.595614 -0.685021 1.038150 8 H 8 1.4430 1.100 2.541057 -1.131864 -0.671878 9 H 9 1.4430 1.100 1.199079 0.944101 -1.163572 10 H 10 1.4430 1.100 1.238107 1.380668 0.538040 11 H 11 1.4430 1.100 -0.018734 -0.683609 1.128736 12 H 12 1.4430 1.100 -0.078861 -1.215951 -0.528998 13 H 13 1.4430 1.100 -1.275048 1.432038 0.426226 14 H 14 1.4430 1.100 -3.288666 0.494702 -0.550928 15 H 15 1.4430 1.100 -2.548571 -1.171195 -0.627484 16 H 16 1.4430 1.100 -2.959184 -0.378925 0.912423 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.63D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 0.005820 0.000235 0.000049 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4620243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1152 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1155 277. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.990641984 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0055 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004343851 -0.002361865 0.001205489 2 6 0.001580000 0.003523969 -0.000255416 3 6 -0.002012126 0.001309735 -0.001925913 4 6 -0.000338946 -0.000132625 0.001182885 5 6 0.000139117 -0.000041340 -0.000569326 6 1 -0.000215158 0.000004675 -0.000112232 7 1 0.000022817 0.000007698 0.000039048 8 1 0.000017773 -0.000022982 0.000004836 9 1 -0.000039787 -0.000050111 -0.000080633 10 1 -0.000044589 -0.000004422 -0.000088903 11 1 -0.000360590 -0.001173117 0.000067529 12 1 -0.000217798 -0.000176666 -0.000040692 13 1 0.000419295 -0.001389247 -0.000414678 14 1 -0.001151119 -0.000194628 0.000671854 15 1 -0.000329522 0.000212040 0.000490807 16 1 -0.001813219 0.000488887 -0.000174657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343851 RMS 0.001136039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003416711 RMS 0.000690258 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 Update second derivatives using D2CorX and points 3 4 DE= -5.27D-04 DEPred=-4.68D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.4270D+00 6.4199D-01 Trust test= 1.13D+00 RLast= 2.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00383 0.00435 0.00662 0.02289 Eigenvalues --- 0.02941 0.03604 0.04863 0.05427 0.05488 Eigenvalues --- 0.05607 0.06087 0.07442 0.08230 0.10293 Eigenvalues --- 0.12124 0.13718 0.14887 0.15930 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16419 0.19181 Eigenvalues --- 0.21917 0.22018 0.29066 0.29514 0.31631 Eigenvalues --- 0.33095 0.34132 0.34237 0.34306 0.34450 Eigenvalues --- 0.34457 0.34476 0.34615 0.34640 0.34729 Eigenvalues --- 0.35144 0.44128 RFO step: Lambda=-4.59823481D-04 EMin= 3.51514531D-03 Quartic linear search produced a step of 0.21755. Iteration 1 RMS(Cart)= 0.03211689 RMS(Int)= 0.00090141 Iteration 2 RMS(Cart)= 0.00102793 RMS(Int)= 0.00004659 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72556 -0.00273 0.00399 -0.01086 -0.00687 2.71869 R2 2.06169 0.00092 0.00076 0.00427 0.00503 2.06672 R3 2.05400 -0.00025 -0.00036 -0.00140 -0.00176 2.05224 R4 2.10268 -0.00058 0.00071 0.00028 0.00099 2.10367 R5 2.71972 -0.00342 0.00359 -0.01417 -0.01058 2.70914 R6 2.05958 0.00020 0.00002 0.00149 0.00151 2.06109 R7 2.90299 0.00042 0.00153 0.00415 0.00568 2.90867 R8 2.11720 0.00079 0.00155 0.00618 0.00773 2.12494 R9 2.06544 -0.00023 -0.00059 -0.00150 -0.00208 2.06336 R10 2.88650 -0.00032 -0.00004 -0.00142 -0.00146 2.88504 R11 2.06387 -0.00004 0.00024 0.00005 0.00029 2.06416 R12 2.06404 0.00000 -0.00026 -0.00045 -0.00071 2.06333 R13 2.06187 -0.00009 0.00008 -0.00032 -0.00024 2.06163 R14 2.06448 -0.00001 -0.00004 -0.00006 -0.00011 2.06437 R15 2.06442 -0.00001 -0.00008 -0.00019 -0.00027 2.06415 A1 1.96175 -0.00177 -0.00042 -0.01634 -0.01675 1.94500 A2 2.00356 0.00006 0.00004 0.00380 0.00374 2.00730 A3 1.78917 0.00143 0.00495 0.01312 0.01799 1.80716 A4 1.98620 0.00064 0.00090 0.00349 0.00437 1.99057 A5 1.81406 -0.00076 -0.00541 -0.01687 -0.02222 1.79184 A6 1.88523 0.00055 -0.00022 0.01359 0.01316 1.89839 A7 2.18935 0.00081 0.00366 0.01417 0.01781 2.20716 A8 2.04109 -0.00044 -0.00179 -0.00834 -0.01015 2.03094 A9 2.05019 -0.00040 -0.00157 -0.00680 -0.00839 2.04180 A10 2.05294 -0.00022 0.00181 0.00215 0.00385 2.05679 A11 1.70917 -0.00027 0.00015 -0.01450 -0.01435 1.69482 A12 1.95512 0.00009 0.00116 0.00523 0.00626 1.96138 A13 1.89443 -0.00010 -0.00340 -0.00739 -0.01080 1.88364 A14 1.99810 0.00021 0.00066 0.00654 0.00708 2.00518 A15 1.81209 0.00027 -0.00134 0.00349 0.00221 1.81429 A16 1.95633 -0.00060 0.00094 -0.00257 -0.00164 1.95469 A17 1.88613 0.00013 0.00060 0.00016 0.00076 1.88688 A18 1.90584 0.00012 -0.00108 -0.00148 -0.00256 1.90328 A19 1.91814 0.00024 -0.00022 0.00204 0.00181 1.91996 A20 1.92557 0.00023 -0.00018 0.00129 0.00111 1.92667 A21 1.86937 -0.00010 -0.00008 0.00068 0.00059 1.86997 A22 1.92451 -0.00037 0.00036 -0.00310 -0.00274 1.92176 A23 1.94248 0.00012 -0.00009 0.00115 0.00106 1.94354 A24 1.94176 0.00008 -0.00037 0.00036 -0.00001 1.94175 A25 1.88543 0.00010 0.00005 0.00048 0.00053 1.88596 A26 1.88154 0.00011 -0.00005 0.00050 0.00045 1.88199 A27 1.88597 -0.00004 0.00011 0.00067 0.00078 1.88675 D1 -2.60917 0.00010 0.01527 0.05930 0.07454 -2.53463 D2 0.61148 0.00051 0.01118 0.07456 0.08571 0.69719 D3 -0.30251 -0.00066 0.01621 0.05185 0.06798 -0.23453 D4 2.91815 -0.00026 0.01212 0.06711 0.07914 2.99729 D5 1.73673 0.00092 0.01903 0.07829 0.09743 1.83416 D6 -1.32580 0.00133 0.01494 0.09355 0.10860 -1.21720 D7 2.76425 0.00022 -0.00925 -0.02207 -0.03131 2.73295 D8 -1.49778 -0.00017 -0.01248 -0.03947 -0.05194 -1.54972 D9 0.39512 0.00003 -0.01357 -0.04096 -0.05456 0.34056 D10 -0.45677 -0.00019 -0.00515 -0.03746 -0.04259 -0.49937 D11 1.56437 -0.00058 -0.00838 -0.05486 -0.06323 1.50115 D12 -2.82591 -0.00038 -0.00948 -0.05634 -0.06585 -2.89175 D13 2.99719 -0.00023 -0.00039 -0.01293 -0.01333 2.98386 D14 -1.16974 -0.00023 0.00032 -0.01190 -0.01159 -1.18133 D15 0.85801 -0.00021 -0.00003 -0.01180 -0.01184 0.84617 D16 1.07974 0.00030 0.00072 0.00908 0.00979 1.08953 D17 -3.08719 0.00030 0.00143 0.01011 0.01153 -3.07565 D18 -1.05944 0.00032 0.00108 0.01021 0.01128 -1.04816 D19 -0.93520 -0.00009 0.00428 0.00579 0.01009 -0.92510 D20 1.18106 -0.00009 0.00499 0.00682 0.01184 1.19290 D21 -3.07437 -0.00007 0.00464 0.00692 0.01158 -3.06279 D22 3.11621 0.00000 0.00033 -0.00106 -0.00073 3.11548 D23 -1.07490 -0.00004 0.00057 -0.00176 -0.00119 -1.07609 D24 1.02946 0.00005 0.00039 0.00012 0.00051 1.02997 D25 1.01848 0.00007 -0.00089 -0.00096 -0.00184 1.01664 D26 3.11056 0.00003 -0.00065 -0.00166 -0.00230 3.10826 D27 -1.06826 0.00011 -0.00082 0.00022 -0.00060 -1.06886 D28 -1.03903 -0.00009 -0.00054 -0.00381 -0.00436 -1.04339 D29 1.05305 -0.00013 -0.00030 -0.00452 -0.00482 1.04823 D30 -3.12578 -0.00005 -0.00048 -0.00264 -0.00311 -3.12889 Item Value Threshold Converged? Maximum Force 0.003417 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.149714 0.001800 NO RMS Displacement 0.032170 0.001200 NO Predicted change in Energy=-2.580168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020215 0.097539 0.036978 2 6 0 0.219104 -0.301051 1.398455 3 6 0 1.421200 -0.087633 2.149899 4 6 0 1.316166 -0.073265 3.685446 5 6 0 2.689400 -0.058813 4.352402 6 1 0 2.579163 -0.022118 5.437164 7 1 0 3.263470 -0.953432 4.100448 8 1 0 3.269512 0.814329 4.045450 9 1 0 0.748958 0.812967 3.978708 10 1 0 0.743952 -0.944078 4.011678 11 1 0 1.944396 -1.035973 1.847667 12 1 0 2.042604 0.702941 1.724390 13 1 0 -0.564081 -0.891967 1.874928 14 1 0 -1.062245 0.392275 -0.115996 15 1 0 0.702382 0.798745 -0.369913 16 1 0 0.049027 -0.857770 -0.530329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438669 0.000000 3 C 2.564450 1.433615 0.000000 4 C 3.889268 2.546715 1.539202 0.000000 5 C 5.097975 3.858347 2.541688 1.526699 0.000000 6 H 5.994422 4.686027 3.485869 2.160161 1.090967 7 H 5.329063 4.122442 2.819256 2.176904 1.092420 8 H 5.234877 4.189945 2.796945 2.175543 1.092303 9 H 4.079301 2.859980 2.146516 1.092307 2.159853 10 H 4.179372 2.741875 2.158328 1.091866 2.164384 11 H 2.902265 1.928351 1.124468 2.167698 2.789906 12 H 2.732964 2.106985 1.091883 2.230684 2.811594 13 H 2.157075 1.090681 2.159607 2.735613 4.173387 14 H 1.093662 2.101457 3.395894 4.508274 5.851915 15 H 1.086000 2.137811 2.766193 4.193217 5.194604 16 H 1.113215 2.014714 3.107988 4.471448 5.608116 6 7 8 9 10 6 H 0.000000 7 H 1.767040 0.000000 8 H 1.764396 1.768626 0.000000 9 H 2.484776 3.075347 2.521438 0.000000 10 H 2.500005 2.521099 3.077595 1.757362 0.000000 11 H 3.783560 2.611856 3.163827 3.064146 2.476379 12 H 3.820772 3.143205 2.627742 2.601456 3.103362 13 H 4.829715 4.427964 4.724303 3.009445 2.505866 14 H 6.653508 6.188792 6.021618 4.497115 4.699562 15 H 6.157782 5.441822 5.107429 4.348894 4.715665 16 H 6.535356 5.637897 5.839964 4.859288 4.595671 11 12 13 14 15 11 H 0.000000 12 H 1.746043 0.000000 13 H 2.512755 3.059607 0.000000 14 H 3.864681 3.622654 2.420996 0.000000 15 H 3.134717 2.488268 3.082490 1.828552 0.000000 16 H 3.046152 3.390269 2.482404 1.723140 1.787917 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578228 -0.205030 -0.125726 2 6 0 -1.284302 0.369617 0.129822 3 6 0 -0.024045 -0.311730 0.077181 4 6 0 1.240260 0.532645 -0.163037 5 6 0 2.516935 -0.283314 0.024370 6 1 0 3.391445 0.336546 -0.178644 7 1 0 2.600377 -0.662597 1.045430 8 1 0 2.545664 -1.135920 -0.657805 9 1 0 1.195850 0.928770 -1.180017 10 1 0 1.232118 1.387647 0.515989 11 1 0 -0.009534 -0.660179 1.146199 12 1 0 -0.075428 -1.236816 -0.500559 13 1 0 -1.273326 1.404752 0.473275 14 1 0 -3.245668 0.512761 -0.610902 15 1 0 -2.561199 -1.182803 -0.598025 16 1 0 -3.024023 -0.305288 0.889392 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8628803 1.9634787 1.8849343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9730658373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.578228 -0.205030 -0.125726 2 C 2 1.9255 1.100 -1.284302 0.369617 0.129822 3 C 3 1.9255 1.100 -0.024045 -0.311730 0.077181 4 C 4 1.9255 1.100 1.240260 0.532645 -0.163037 5 C 5 1.9255 1.100 2.516935 -0.283314 0.024370 6 H 6 1.4430 1.100 3.391445 0.336546 -0.178644 7 H 7 1.4430 1.100 2.600377 -0.662597 1.045430 8 H 8 1.4430 1.100 2.545664 -1.135920 -0.657805 9 H 9 1.4430 1.100 1.195850 0.928770 -1.180017 10 H 10 1.4430 1.100 1.232118 1.387647 0.515989 11 H 11 1.4430 1.100 -0.009534 -0.660179 1.146199 12 H 12 1.4430 1.100 -0.075428 -1.236816 -0.500559 13 H 13 1.4430 1.100 -1.273326 1.404752 0.473275 14 H 14 1.4430 1.100 -3.245668 0.512761 -0.610902 15 H 15 1.4430 1.100 -2.561199 -1.182803 -0.598025 16 H 16 1.4430 1.100 -3.024023 -0.305288 0.889392 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.65D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 0.005548 0.000375 0.000174 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4650075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1134 283. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 898 382. Error on total polarization charges = 0.00858 SCF Done: E(RB3LYP) = -196.990994657 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004562722 -0.003621193 -0.001790063 2 6 -0.001639159 -0.000347190 0.001533459 3 6 0.000784649 0.000760069 -0.001757547 4 6 -0.000343816 -0.000067962 0.000083102 5 6 0.000141592 0.000051111 -0.000316028 6 1 -0.000039243 0.000002256 0.000023056 7 1 -0.000021806 0.000026295 0.000021325 8 1 0.000065272 -0.000014387 0.000017658 9 1 0.000107287 -0.000108851 -0.000350878 10 1 -0.000197190 -0.000059894 0.000083482 11 1 -0.001013212 -0.000132796 0.000202872 12 1 -0.000125776 0.000527372 0.000474647 13 1 0.000383472 -0.000221739 -0.000127329 14 1 -0.000568930 0.000686684 0.000815490 15 1 -0.000820920 0.000993873 0.000313701 16 1 -0.001274940 0.001526352 0.000773053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562722 RMS 0.001086124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782436 RMS 0.000529643 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 3 4 5 DE= -3.53D-04 DEPred=-2.58D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.4270D+00 7.6874D-01 Trust test= 1.37D+00 RLast= 2.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00354 0.00383 0.00662 0.02433 Eigenvalues --- 0.02852 0.03630 0.04864 0.05367 0.05480 Eigenvalues --- 0.05624 0.05880 0.07331 0.08226 0.10314 Eigenvalues --- 0.12141 0.13901 0.14776 0.15929 0.15996 Eigenvalues --- 0.16000 0.16001 0.16087 0.16467 0.21813 Eigenvalues --- 0.22000 0.23951 0.29288 0.29537 0.31633 Eigenvalues --- 0.33522 0.34094 0.34297 0.34371 0.34450 Eigenvalues --- 0.34457 0.34522 0.34621 0.34669 0.34714 Eigenvalues --- 0.35143 0.46449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.50629623D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.57742 -1.57742 Iteration 1 RMS(Cart)= 0.05703489 RMS(Int)= 0.00306651 Iteration 2 RMS(Cart)= 0.00326530 RMS(Int)= 0.00028896 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00028891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71869 -0.00053 -0.01084 0.01387 0.00303 2.72172 R2 2.06672 0.00061 0.00794 0.00059 0.00852 2.07525 R3 2.05224 -0.00002 -0.00278 0.00056 -0.00222 2.05002 R4 2.10367 -0.00178 0.00156 -0.00815 -0.00658 2.09709 R5 2.70914 -0.00121 -0.01669 0.01236 -0.00433 2.70481 R6 2.06109 -0.00021 0.00238 -0.00240 -0.00002 2.06107 R7 2.90867 -0.00040 0.00896 -0.00343 0.00554 2.91421 R8 2.12494 -0.00041 0.01220 -0.00512 0.00708 2.13202 R9 2.06336 0.00013 -0.00329 0.00094 -0.00234 2.06102 R10 2.88504 0.00001 -0.00230 0.00116 -0.00114 2.88391 R11 2.06416 -0.00024 0.00046 -0.00080 -0.00034 2.06382 R12 2.06333 0.00018 -0.00112 0.00088 -0.00024 2.06309 R13 2.06163 0.00003 -0.00038 0.00056 0.00019 2.06181 R14 2.06437 -0.00004 -0.00017 -0.00022 -0.00039 2.06398 R15 2.06415 0.00001 -0.00042 0.00012 -0.00030 2.06385 A1 1.94500 -0.00171 -0.02643 -0.01285 -0.03938 1.90561 A2 2.00730 0.00044 0.00589 0.00009 0.00498 2.01228 A3 1.80716 0.00104 0.02837 0.01748 0.04527 1.85242 A4 1.99057 -0.00019 0.00689 -0.01518 -0.00878 1.98178 A5 1.79184 -0.00005 -0.03505 0.00546 -0.02904 1.76280 A6 1.89839 0.00067 0.02075 0.01057 0.02993 1.92833 A7 2.20716 -0.00158 0.02809 -0.01928 0.00878 2.21594 A8 2.03094 0.00091 -0.01601 0.01248 -0.00357 2.02737 A9 2.04180 0.00067 -0.01324 0.00883 -0.00445 2.03734 A10 2.05679 -0.00046 0.00607 -0.00547 0.00030 2.05709 A11 1.69482 -0.00036 -0.02263 0.00360 -0.01917 1.67565 A12 1.96138 0.00061 0.00988 0.00353 0.01317 1.97454 A13 1.88364 0.00019 -0.01703 0.00092 -0.01622 1.86742 A14 2.00518 -0.00031 0.01118 -0.00722 0.00372 2.00890 A15 1.81429 0.00043 0.00348 0.00889 0.01256 1.82685 A16 1.95469 -0.00028 -0.00258 0.00120 -0.00139 1.95330 A17 1.88688 -0.00017 0.00119 -0.00434 -0.00314 1.88374 A18 1.90328 0.00017 -0.00404 0.00230 -0.00174 1.90154 A19 1.91996 0.00023 0.00286 -0.00070 0.00215 1.92211 A20 1.92667 0.00010 0.00175 0.00159 0.00333 1.93000 A21 1.86997 -0.00004 0.00094 -0.00021 0.00072 1.87068 A22 1.92176 -0.00009 -0.00433 0.00214 -0.00219 1.91958 A23 1.94354 0.00000 0.00167 -0.00113 0.00054 1.94408 A24 1.94175 0.00011 -0.00002 0.00043 0.00041 1.94216 A25 1.88596 0.00002 0.00084 -0.00054 0.00030 1.88626 A26 1.88199 -0.00001 0.00071 -0.00051 0.00020 1.88219 A27 1.88675 -0.00004 0.00123 -0.00045 0.00078 1.88753 D1 -2.53463 0.00063 0.11758 0.03678 0.15394 -2.38069 D2 0.69719 0.00064 0.13519 0.00841 0.14318 0.84037 D3 -0.23453 -0.00089 0.10723 0.00227 0.10914 -0.12539 D4 2.99729 -0.00089 0.12484 -0.02610 0.09837 3.09566 D5 1.83416 0.00084 0.15369 0.02682 0.18130 2.01546 D6 -1.21720 0.00085 0.17130 -0.00155 0.17053 -1.04667 D7 2.73295 -0.00011 -0.04938 -0.01409 -0.06345 2.66950 D8 -1.54972 -0.00028 -0.08193 -0.01277 -0.09461 -1.64434 D9 0.34056 0.00019 -0.08606 -0.00022 -0.08637 0.25419 D10 -0.49937 -0.00010 -0.06719 0.01459 -0.05258 -0.55195 D11 1.50115 -0.00028 -0.09974 0.01591 -0.08375 1.41740 D12 -2.89175 0.00019 -0.10387 0.02846 -0.07551 -2.96726 D13 2.98386 -0.00021 -0.02103 -0.00182 -0.02284 2.96102 D14 -1.18133 -0.00022 -0.01828 -0.00486 -0.02313 -1.20446 D15 0.84617 -0.00027 -0.01868 -0.00624 -0.02491 0.82126 D16 1.08953 0.00035 0.01544 -0.00408 0.01131 1.10084 D17 -3.07565 0.00034 0.01819 -0.00712 0.01101 -3.06464 D18 -1.04816 0.00029 0.01779 -0.00850 0.00923 -1.03893 D19 -0.92510 -0.00014 0.01592 -0.01158 0.00440 -0.92071 D20 1.19290 -0.00014 0.01867 -0.01462 0.00410 1.19700 D21 -3.06279 -0.00020 0.01827 -0.01600 0.00232 -3.06047 D22 3.11548 -0.00011 -0.00115 -0.00374 -0.00489 3.11058 D23 -1.07609 -0.00014 -0.00188 -0.00374 -0.00562 -1.08171 D24 1.02997 -0.00011 0.00081 -0.00478 -0.00398 1.02600 D25 1.01664 0.00014 -0.00291 0.00143 -0.00147 1.01517 D26 3.10826 0.00011 -0.00363 0.00143 -0.00220 3.10606 D27 -1.06886 0.00013 -0.00095 0.00039 -0.00056 -1.06942 D28 -1.04339 -0.00001 -0.00687 0.00114 -0.00573 -1.04912 D29 1.04823 -0.00004 -0.00760 0.00115 -0.00646 1.04177 D30 -3.12889 -0.00001 -0.00491 0.00010 -0.00482 -3.13371 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.266440 0.001800 NO RMS Displacement 0.057223 0.001200 NO Predicted change in Energy=-2.593624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015411 0.096869 0.034937 2 6 0 0.255924 -0.341552 1.379763 3 6 0 1.440374 -0.092410 2.143764 4 6 0 1.314706 -0.067081 3.680558 5 6 0 2.679352 -0.045280 4.363375 6 1 0 2.553812 0.004085 5.446068 7 1 0 3.256042 -0.942913 4.129689 8 1 0 3.263354 0.824289 4.054239 9 1 0 0.742156 0.821053 3.956493 10 1 0 0.737826 -0.935892 4.003470 11 1 0 1.961352 -1.055337 1.871321 12 1 0 2.068013 0.691297 1.717885 13 1 0 -0.494201 -0.989433 1.834875 14 1 0 -1.045768 0.472640 -0.021137 15 1 0 0.717229 0.776062 -0.387888 16 1 0 -0.091967 -0.823701 -0.580035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440275 0.000000 3 C 2.569492 1.431325 0.000000 4 C 3.884152 2.547550 1.542131 0.000000 5 C 5.100718 3.855220 2.542432 1.526097 0.000000 6 H 5.990814 4.683438 3.486297 2.158119 1.091065 7 H 5.343271 4.113932 2.822039 2.176600 1.092211 8 H 5.237769 4.190065 2.795265 2.175180 1.092142 9 H 4.059181 2.868382 2.146605 1.092125 2.160744 10 H 4.169318 2.733004 2.159523 1.091739 2.166159 11 H 2.933850 1.913009 1.128216 2.160588 2.783177 12 H 2.743413 2.113001 1.090642 2.234881 2.813343 13 H 2.156169 1.090671 2.154679 2.743979 4.166074 14 H 1.098173 2.078420 3.344695 4.423311 5.776565 15 H 1.084826 2.141601 2.772444 4.197633 5.205673 16 H 1.109731 2.047999 3.209663 4.550148 5.720441 6 7 8 9 10 6 H 0.000000 7 H 1.767141 0.000000 8 H 1.764475 1.768827 0.000000 9 H 2.483620 3.075906 2.523095 0.000000 10 H 2.502489 2.521387 3.078816 1.757578 0.000000 11 H 3.775209 2.605588 3.161224 3.058631 2.461167 12 H 3.821991 3.146245 2.627751 2.605015 3.105003 13 H 4.828890 4.396892 4.725926 3.050853 2.494707 14 H 6.562534 6.143185 5.941454 4.374884 4.621973 15 H 6.164741 5.459757 5.120310 4.344686 4.713305 16 H 6.633196 5.779694 5.954035 4.897047 4.659362 11 12 13 14 15 11 H 0.000000 12 H 1.756602 0.000000 13 H 2.456707 3.066509 0.000000 14 H 3.867671 3.573184 2.426245 0.000000 15 H 3.163209 2.503214 3.086294 1.826125 0.000000 16 H 3.206075 3.498738 2.453782 1.703703 1.803042 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578257 -0.202048 -0.135669 2 6 0 -1.282151 0.353324 0.157696 3 6 0 -0.021606 -0.321454 0.091418 4 6 0 1.236556 0.527074 -0.182798 5 6 0 2.519469 -0.273171 0.023878 6 1 0 3.386951 0.346458 -0.208411 7 1 0 2.613830 -0.614639 1.057039 8 1 0 2.549634 -1.148960 -0.627933 9 1 0 1.180673 0.888427 -1.211894 10 1 0 1.221873 1.403503 0.468011 11 1 0 0.011126 -0.617667 1.179563 12 1 0 -0.069503 -1.266546 -0.450807 13 1 0 -1.271755 1.376208 0.536066 14 1 0 -3.152238 0.517846 -0.734234 15 1 0 -2.569837 -1.203392 -0.552906 16 1 0 -3.144824 -0.183591 0.818355 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8519387 1.9595569 1.8861372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9049810395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.578257 -0.202048 -0.135669 2 C 2 1.9255 1.100 -1.282151 0.353324 0.157696 3 C 3 1.9255 1.100 -0.021606 -0.321454 0.091418 4 C 4 1.9255 1.100 1.236556 0.527074 -0.182798 5 C 5 1.9255 1.100 2.519469 -0.273171 0.023878 6 H 6 1.4430 1.100 3.386951 0.346458 -0.208411 7 H 7 1.4430 1.100 2.613830 -0.614639 1.057039 8 H 8 1.4430 1.100 2.549634 -1.148960 -0.627933 9 H 9 1.4430 1.100 1.180673 0.888427 -1.211894 10 H 10 1.4430 1.100 1.221873 1.403503 0.468011 11 H 11 1.4430 1.100 0.011126 -0.617667 1.179563 12 H 12 1.4430 1.100 -0.069503 -1.266546 -0.450807 13 H 13 1.4430 1.100 -1.271755 1.376208 0.536066 14 H 14 1.4430 1.100 -3.152238 0.517846 -0.734234 15 H 15 1.4430 1.100 -2.569837 -1.203392 -0.552906 16 H 16 1.4430 1.100 -3.144824 -0.183591 0.818355 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999923 0.012366 0.000665 0.000065 Ang= 1.42 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 850 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 989 607. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.991341681 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0055 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002810220 -0.005648839 -0.001779164 2 6 -0.001662859 -0.000578992 0.000483524 3 6 0.000860386 -0.001242326 -0.001569629 4 6 -0.000330531 0.000181527 -0.000621127 5 6 -0.000005821 0.000014706 0.000076466 6 1 0.000083276 -0.000005711 0.000019217 7 1 0.000008995 -0.000025774 -0.000012525 8 1 0.000064148 0.000010294 -0.000004122 9 1 0.000135334 -0.000025016 -0.000303843 10 1 -0.000125065 0.000057736 0.000323221 11 1 -0.001032477 0.000897236 -0.000149817 12 1 -0.000491330 0.000903289 0.000413040 13 1 0.000201667 0.000401677 0.000085079 14 1 -0.000142093 0.001868468 0.001200496 15 1 -0.000763303 0.001378008 0.000330352 16 1 0.000389453 0.001813716 0.001508833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648839 RMS 0.001193966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499389 RMS 0.000696898 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 5 6 DE= -3.47D-04 DEPred=-2.59D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 1.4270D+00 1.2467D+00 Trust test= 1.34D+00 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00360 0.00383 0.00673 0.02440 Eigenvalues --- 0.02920 0.03640 0.04796 0.04871 0.05475 Eigenvalues --- 0.05638 0.05676 0.08048 0.08211 0.10393 Eigenvalues --- 0.12141 0.13865 0.14883 0.15940 0.15996 Eigenvalues --- 0.16001 0.16011 0.16076 0.16502 0.21946 Eigenvalues --- 0.22041 0.23668 0.29283 0.29544 0.31691 Eigenvalues --- 0.33551 0.33998 0.34264 0.34317 0.34450 Eigenvalues --- 0.34457 0.34499 0.34616 0.34657 0.34740 Eigenvalues --- 0.35143 0.45677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.33768531D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83023 -0.84965 0.01941 Iteration 1 RMS(Cart)= 0.04906684 RMS(Int)= 0.00263422 Iteration 2 RMS(Cart)= 0.00256086 RMS(Int)= 0.00045297 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00045297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72172 -0.00177 0.00265 -0.00281 -0.00016 2.72156 R2 2.07525 0.00071 0.00698 0.00236 0.00934 2.08459 R3 2.05002 0.00023 -0.00181 0.00079 -0.00102 2.04901 R4 2.09709 -0.00237 -0.00549 -0.00597 -0.01145 2.08564 R5 2.70481 -0.00155 -0.00339 -0.00029 -0.00368 2.70113 R6 2.06107 -0.00035 -0.00005 -0.00095 -0.00100 2.06007 R7 2.91421 -0.00048 0.00449 -0.00008 0.00441 2.91862 R8 2.13202 -0.00121 0.00573 -0.00350 0.00223 2.13425 R9 2.06102 0.00021 -0.00191 0.00011 -0.00179 2.05922 R10 2.88391 0.00016 -0.00092 0.00067 -0.00024 2.88366 R11 2.06382 -0.00017 -0.00029 0.00007 -0.00022 2.06360 R12 2.06309 0.00012 -0.00018 -0.00007 -0.00026 2.06283 R13 2.06181 0.00001 0.00016 0.00003 0.00019 2.06200 R14 2.06398 0.00003 -0.00032 0.00022 -0.00011 2.06387 R15 2.06385 0.00004 -0.00025 0.00008 -0.00017 2.06368 A1 1.90561 -0.00160 -0.03237 -0.00962 -0.04243 1.86318 A2 2.01228 0.00026 0.00407 -0.00398 -0.00172 2.01057 A3 1.85242 0.00030 0.03723 0.00888 0.04531 1.89773 A4 1.98178 -0.00065 -0.00738 -0.01316 -0.02190 1.95988 A5 1.76280 0.00131 -0.02368 0.01692 -0.00579 1.75701 A6 1.92833 0.00059 0.02460 0.00529 0.02802 1.95635 A7 2.21594 -0.00250 0.00694 -0.00868 -0.00178 2.21415 A8 2.02737 0.00139 -0.00276 0.00525 0.00244 2.02981 A9 2.03734 0.00111 -0.00353 0.00377 0.00019 2.03754 A10 2.05709 -0.00005 0.00017 0.00065 0.00070 2.05779 A11 1.67565 -0.00046 -0.01564 0.00305 -0.01270 1.66296 A12 1.97454 0.00021 0.01081 -0.00591 0.00485 1.97939 A13 1.86742 0.00057 -0.01325 0.00811 -0.00526 1.86216 A14 2.00890 -0.00046 0.00295 -0.00565 -0.00277 2.00613 A15 1.82685 0.00033 0.01038 0.00410 0.01458 1.84143 A16 1.95330 -0.00005 -0.00112 0.00144 0.00032 1.95361 A17 1.88374 -0.00026 -0.00262 -0.00131 -0.00393 1.87981 A18 1.90154 0.00031 -0.00140 0.00311 0.00171 1.90325 A19 1.92211 0.00018 0.00175 -0.00052 0.00123 1.92333 A20 1.93000 -0.00015 0.00274 -0.00201 0.00073 1.93074 A21 1.87068 -0.00002 0.00058 -0.00075 -0.00018 1.87051 A22 1.91958 0.00011 -0.00176 0.00190 0.00014 1.91971 A23 1.94408 -0.00005 0.00043 -0.00069 -0.00026 1.94381 A24 1.94216 0.00005 0.00034 -0.00038 -0.00004 1.94212 A25 1.88626 -0.00004 0.00024 -0.00035 -0.00012 1.88614 A26 1.88219 -0.00006 0.00016 -0.00015 0.00001 1.88220 A27 1.88753 -0.00002 0.00063 -0.00035 0.00028 1.88781 D1 -2.38069 0.00116 0.12636 0.02935 0.15477 -2.22591 D2 0.84037 0.00105 0.11721 0.02389 0.14015 0.98052 D3 -0.12539 -0.00095 0.08929 -0.00081 0.08832 -0.03707 D4 3.09566 -0.00106 0.08014 -0.00626 0.07369 -3.11383 D5 2.01546 0.00021 0.14863 0.01002 0.15977 2.17524 D6 -1.04667 0.00009 0.13948 0.00457 0.14515 -0.90152 D7 2.66950 -0.00028 -0.05207 0.00692 -0.04515 2.62436 D8 -1.64434 0.00010 -0.07754 0.01859 -0.05889 -1.70323 D9 0.25419 0.00029 -0.07065 0.02313 -0.04758 0.20661 D10 -0.55195 -0.00016 -0.04283 0.01245 -0.03038 -0.58233 D11 1.41740 0.00022 -0.06830 0.02412 -0.04412 1.37327 D12 -2.96726 0.00041 -0.06141 0.02867 -0.03281 -3.00007 D13 2.96102 -0.00004 -0.01870 -0.00822 -0.02688 2.93414 D14 -1.20446 -0.00003 -0.01898 -0.00884 -0.02778 -1.23224 D15 0.82126 -0.00003 -0.02045 -0.00880 -0.02922 0.79204 D16 1.10084 0.00018 0.00920 -0.01748 -0.00832 1.09252 D17 -3.06464 0.00019 0.00892 -0.01810 -0.00922 -3.07386 D18 -1.03893 0.00019 0.00744 -0.01806 -0.01065 -1.04958 D19 -0.92071 -0.00035 0.00345 -0.02478 -0.02132 -0.94203 D20 1.19700 -0.00033 0.00317 -0.02540 -0.02222 1.17478 D21 -3.06047 -0.00034 0.00170 -0.02536 -0.02365 -3.08413 D22 3.11058 -0.00015 -0.00405 -0.00087 -0.00492 3.10566 D23 -1.08171 -0.00016 -0.00464 -0.00050 -0.00514 -1.08685 D24 1.02600 -0.00019 -0.00331 -0.00168 -0.00499 1.02100 D25 1.01517 0.00009 -0.00119 0.00019 -0.00100 1.01417 D26 3.10606 0.00008 -0.00178 0.00056 -0.00122 3.10484 D27 -1.06942 0.00006 -0.00045 -0.00063 -0.00107 -1.07049 D28 -1.04912 0.00010 -0.00468 0.00268 -0.00200 -1.05112 D29 1.04177 0.00009 -0.00527 0.00305 -0.00222 1.03955 D30 -3.13371 0.00007 -0.00394 0.00187 -0.00207 -3.13578 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.222844 0.001800 NO RMS Displacement 0.049156 0.001200 NO Predicted change in Energy=-1.814678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007621 0.082855 0.032658 2 6 0 0.283192 -0.381919 1.364409 3 6 0 1.451679 -0.095842 2.136367 4 6 0 1.311643 -0.062063 3.674099 5 6 0 2.669607 -0.036612 4.369706 6 1 0 2.533935 0.023713 5.450720 7 1 0 3.246066 -0.937958 4.150448 8 1 0 3.258537 0.828449 4.057605 9 1 0 0.737209 0.829023 3.935771 10 1 0 0.729921 -0.927121 3.997941 11 1 0 1.983800 -1.058506 1.880117 12 1 0 2.066346 0.698305 1.713345 13 1 0 -0.439631 -1.068923 1.804822 14 1 0 -1.008153 0.545983 0.068925 15 1 0 0.736151 0.743717 -0.398324 16 1 0 -0.209890 -0.790404 -0.611233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440190 0.000000 3 C 2.566531 1.429378 0.000000 4 C 3.875765 2.548468 1.544465 0.000000 5 C 5.098216 3.853053 2.544535 1.525969 0.000000 6 H 5.984848 4.682768 3.488626 2.158179 1.091164 7 H 5.346469 4.104852 2.825863 2.176256 1.092155 8 H 5.236783 4.191775 2.794674 2.174968 1.092052 9 H 4.042998 2.878266 2.145623 1.092008 2.161431 10 H 4.157823 2.726225 2.162734 1.091604 2.166470 11 H 2.946450 1.901524 1.129397 2.159413 2.777166 12 H 2.739494 2.113830 1.089694 2.234344 2.821397 13 H 2.157263 1.090142 2.152640 2.752258 4.160727 14 H 1.103117 2.051061 3.276741 4.329949 5.688765 15 H 1.084288 2.139966 2.764326 4.191074 5.203966 16 H 1.103671 2.076812 3.285199 4.605390 5.802538 6 7 8 9 10 6 H 0.000000 7 H 1.767102 0.000000 8 H 1.764488 1.768889 0.000000 9 H 2.484315 3.076145 2.524270 0.000000 10 H 2.503821 2.520785 3.078877 1.757260 0.000000 11 H 3.771346 2.600432 3.150715 3.056545 2.464681 12 H 3.826446 3.163631 2.633213 2.592849 3.106030 13 H 4.829961 4.370752 4.727737 3.086761 2.489525 14 H 6.463967 6.079415 5.847563 4.251929 4.541817 15 H 6.161310 5.460680 5.121026 4.334934 4.703071 16 H 6.703629 5.885491 6.037277 4.918819 4.705998 11 12 13 14 15 11 H 0.000000 12 H 1.766639 0.000000 13 H 2.424623 3.067797 0.000000 14 H 3.847932 3.489966 2.438129 0.000000 15 H 3.161634 2.496122 3.085769 1.816594 0.000000 16 H 3.330312 3.577872 2.442882 1.698755 1.814897 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575301 -0.200418 -0.136908 2 6 0 -1.281304 0.344745 0.183276 3 6 0 -0.022844 -0.327828 0.099345 4 6 0 1.232123 0.521545 -0.198976 5 6 0 2.519882 -0.265503 0.026438 6 1 0 3.383376 0.351219 -0.227864 7 1 0 2.619901 -0.574927 1.069058 8 1 0 2.552001 -1.160286 -0.598789 9 1 0 1.169664 0.852916 -1.237616 10 1 0 1.213779 1.416085 0.426372 11 1 0 0.022617 -0.600314 1.194436 12 1 0 -0.073555 -1.276177 -0.434972 13 1 0 -1.270037 1.358252 0.584632 14 1 0 -3.049370 0.500503 -0.844604 15 1 0 -2.567910 -1.218733 -0.509283 16 1 0 -3.235799 -0.083776 0.739577 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8036845 1.9603544 1.8907663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9443807573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.575301 -0.200418 -0.136908 2 C 2 1.9255 1.100 -1.281304 0.344745 0.183276 3 C 3 1.9255 1.100 -0.022844 -0.327828 0.099345 4 C 4 1.9255 1.100 1.232123 0.521545 -0.198976 5 C 5 1.9255 1.100 2.519882 -0.265503 0.026438 6 H 6 1.4430 1.100 3.383376 0.351219 -0.227864 7 H 7 1.4430 1.100 2.619901 -0.574927 1.069058 8 H 8 1.4430 1.100 2.552001 -1.160286 -0.598789 9 H 9 1.4430 1.100 1.169664 0.852916 -1.237616 10 H 10 1.4430 1.100 1.213779 1.416085 0.426372 11 H 11 1.4430 1.100 0.022617 -0.600314 1.194436 12 H 12 1.4430 1.100 -0.073555 -1.276177 -0.434972 13 H 13 1.4430 1.100 -1.270037 1.358252 0.584632 14 H 14 1.4430 1.100 -3.049370 0.500503 -0.844604 15 H 15 1.4430 1.100 -2.567910 -1.218733 -0.509283 16 H 16 1.4430 1.100 -3.235799 -0.083776 0.739577 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.80D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999952 0.009741 0.000739 0.000121 Ang= 1.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4612800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1015 661. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 964 469. Error on total polarization charges = 0.00867 SCF Done: E(RB3LYP) = -196.991622920 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845309 -0.004399385 -0.001063741 2 6 -0.001493425 -0.000712698 -0.000465472 3 6 0.000231086 -0.001588559 0.000285654 4 6 -0.000135822 0.000132912 -0.001126761 5 6 -0.000033870 0.000021951 0.000111554 6 1 0.000050873 -0.000005578 -0.000039543 7 1 0.000027798 -0.000032358 -0.000011367 8 1 0.000104554 0.000038389 0.000004291 9 1 0.000098014 0.000049249 -0.000258021 10 1 -0.000096192 -0.000079855 0.000289561 11 1 -0.000481600 0.001380553 -0.000389167 12 1 -0.000139633 0.000706390 0.000043419 13 1 -0.000156359 0.000513007 0.000261834 14 1 0.000302215 0.001990337 0.001242346 15 1 -0.000363465 0.001176069 -0.000119157 16 1 0.001240517 0.000809576 0.001234569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399385 RMS 0.000939198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083716 RMS 0.000616202 Search for a local minimum. Step number 7 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 6 7 DE= -2.81D-04 DEPred=-1.81D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 2.0966D+00 1.0617D+00 Trust test= 1.55D+00 RLast= 3.54D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00360 0.00383 0.00741 0.02394 Eigenvalues --- 0.02901 0.03635 0.04179 0.04868 0.05477 Eigenvalues --- 0.05637 0.05762 0.07536 0.08213 0.10303 Eigenvalues --- 0.12097 0.13900 0.14911 0.15976 0.15993 Eigenvalues --- 0.16001 0.16005 0.16054 0.16444 0.21913 Eigenvalues --- 0.22046 0.22212 0.29484 0.29536 0.31811 Eigenvalues --- 0.33366 0.33673 0.34215 0.34312 0.34449 Eigenvalues --- 0.34457 0.34496 0.34611 0.34651 0.34807 Eigenvalues --- 0.35171 0.41454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.45717584D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51485 0.19942 -2.00000 1.28572 Iteration 1 RMS(Cart)= 0.05248557 RMS(Int)= 0.00368123 Iteration 2 RMS(Cart)= 0.00353478 RMS(Int)= 0.00060423 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00060416 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72156 -0.00173 0.01092 -0.01480 -0.00388 2.71769 R2 2.08459 0.00061 0.00443 0.00690 0.01133 2.09591 R3 2.04901 0.00052 0.00016 0.00123 0.00139 2.05040 R4 2.08564 -0.00160 -0.01187 -0.00496 -0.01683 2.06881 R5 2.70113 -0.00078 0.00862 -0.01021 -0.00160 2.69954 R6 2.06007 -0.00012 -0.00247 0.00102 -0.00146 2.05861 R7 2.91862 -0.00102 -0.00108 0.00103 -0.00005 2.91856 R8 2.13425 -0.00132 -0.00373 -0.00008 -0.00381 2.13044 R9 2.05922 0.00042 0.00008 -0.00025 -0.00017 2.05905 R10 2.88366 0.00016 0.00094 -0.00027 0.00067 2.88433 R11 2.06360 -0.00008 -0.00073 0.00059 -0.00014 2.06346 R12 2.06283 0.00021 0.00061 -0.00019 0.00042 2.06326 R13 2.06200 -0.00005 0.00054 -0.00053 0.00000 2.06201 R14 2.06387 0.00005 -0.00020 0.00039 0.00019 2.06407 R15 2.06368 0.00008 0.00004 0.00012 0.00016 2.06384 A1 1.86318 -0.00135 -0.02844 -0.02302 -0.05272 1.81046 A2 2.01057 0.00054 -0.00213 -0.00208 -0.00635 2.00422 A3 1.89773 -0.00047 0.03254 0.01344 0.04547 1.94320 A4 1.95988 -0.00075 -0.02316 -0.01466 -0.04084 1.91904 A5 1.75701 0.00182 0.00485 0.01852 0.02428 1.78129 A6 1.95635 0.00030 0.01889 0.00951 0.02717 1.98352 A7 2.21415 -0.00208 -0.01755 0.00344 -0.01429 2.19986 A8 2.02981 0.00111 0.01176 -0.00236 0.00923 2.03903 A9 2.03754 0.00097 0.00771 -0.00163 0.00590 2.04344 A10 2.05779 0.00015 -0.00438 0.00645 0.00239 2.06018 A11 1.66296 -0.00024 -0.00178 -0.00399 -0.00574 1.65721 A12 1.97939 -0.00008 0.00385 -0.00646 -0.00229 1.97710 A13 1.86216 0.00052 -0.00041 0.00545 0.00506 1.86722 A14 2.00613 -0.00023 -0.00788 -0.00009 -0.00766 1.99848 A15 1.84143 -0.00005 0.01364 -0.00181 0.01166 1.85309 A16 1.95361 -0.00004 0.00128 -0.00025 0.00102 1.95464 A17 1.87981 -0.00021 -0.00524 -0.00039 -0.00563 1.87418 A18 1.90325 0.00024 0.00293 0.00193 0.00485 1.90810 A19 1.92333 0.00014 -0.00016 0.00109 0.00092 1.92425 A20 1.93074 -0.00015 0.00133 -0.00265 -0.00132 1.92942 A21 1.87051 0.00002 -0.00034 0.00037 0.00005 1.87055 A22 1.91971 0.00005 0.00203 -0.00055 0.00148 1.92120 A23 1.94381 -0.00003 -0.00111 0.00023 -0.00088 1.94293 A24 1.94212 0.00010 0.00028 0.00015 0.00044 1.94256 A25 1.88614 -0.00003 -0.00053 -0.00004 -0.00057 1.88557 A26 1.88220 -0.00005 -0.00043 0.00024 -0.00019 1.88201 A27 1.88781 -0.00004 -0.00030 -0.00003 -0.00032 1.88748 D1 -2.22591 0.00114 0.09381 0.08958 0.18179 -2.04412 D2 0.98052 0.00100 0.06423 0.10021 0.16280 1.14332 D3 -0.03707 -0.00053 0.03603 0.05069 0.08754 0.05047 D4 -3.11383 -0.00068 0.00645 0.06132 0.06855 -3.04528 D5 2.17524 -0.00011 0.08649 0.07322 0.16056 2.33580 D6 -0.90152 -0.00025 0.05691 0.08385 0.14156 -0.75995 D7 2.62436 -0.00006 -0.02831 0.03507 0.00673 2.63108 D8 -1.70323 0.00044 -0.03112 0.04107 0.00992 -1.69331 D9 0.20661 0.00024 -0.01604 0.03547 0.01955 0.22616 D10 -0.58233 0.00008 0.00157 0.02438 0.02587 -0.55646 D11 1.37327 0.00059 -0.00125 0.03038 0.02906 1.40233 D12 -3.00007 0.00039 0.01384 0.02477 0.03869 -2.96138 D13 2.93414 0.00006 -0.01301 -0.01190 -0.02490 2.90924 D14 -1.23224 0.00007 -0.01593 -0.01096 -0.02687 -1.25911 D15 0.79204 0.00011 -0.01761 -0.00973 -0.02733 0.76471 D16 1.09252 -0.00004 -0.00879 -0.01343 -0.02219 1.07033 D17 -3.07386 -0.00003 -0.01171 -0.01249 -0.02416 -3.09802 D18 -1.04958 0.00001 -0.01339 -0.01126 -0.02462 -1.07420 D19 -0.94203 -0.00019 -0.02082 -0.01479 -0.03566 -0.97769 D20 1.17478 -0.00018 -0.02373 -0.01385 -0.03763 1.13715 D21 -3.08413 -0.00014 -0.02541 -0.01262 -0.03809 -3.12222 D22 3.10566 -0.00010 -0.00509 0.00124 -0.00385 3.10181 D23 -1.08685 -0.00012 -0.00513 0.00098 -0.00416 -1.09101 D24 1.02100 -0.00014 -0.00607 0.00120 -0.00487 1.01614 D25 1.01417 0.00009 0.00080 0.00116 0.00196 1.01613 D26 3.10484 0.00007 0.00076 0.00090 0.00166 3.10650 D27 -1.07049 0.00006 -0.00018 0.00113 0.00095 -1.06954 D28 -1.05112 0.00008 0.00048 0.00167 0.00215 -1.04897 D29 1.03955 0.00006 0.00044 0.00140 0.00184 1.04139 D30 -3.13578 0.00005 -0.00050 0.00163 0.00113 -3.13465 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.214145 0.001800 NO RMS Displacement 0.052728 0.001200 NO Predicted change in Energy=-2.386853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009162 0.048164 0.025382 2 6 0 0.292069 -0.415359 1.357054 3 6 0 1.446846 -0.090257 2.132622 4 6 0 1.305727 -0.067464 3.670429 5 6 0 2.662585 -0.030256 4.368438 6 1 0 2.526219 0.025840 5.449596 7 1 0 3.247610 -0.925752 4.147395 8 1 0 3.244125 0.840873 4.059065 9 1 0 0.722046 0.817718 3.931371 10 1 0 0.732288 -0.938563 3.993607 11 1 0 2.009923 -1.030277 1.867491 12 1 0 2.024352 0.736211 1.719495 13 1 0 -0.421792 -1.110258 1.797789 14 1 0 -0.920780 0.640667 0.144850 15 1 0 0.785624 0.663062 -0.417659 16 1 0 -0.323211 -0.771654 -0.619551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438138 0.000000 3 C 2.554712 1.428533 0.000000 4 C 3.870507 2.549556 1.544437 0.000000 5 C 5.090083 3.851764 2.545682 1.526324 0.000000 6 H 5.979814 4.683479 3.490106 2.159569 1.091166 7 H 5.331703 4.096551 2.828448 2.176020 1.092258 8 H 5.231059 4.194475 2.794352 2.175661 1.092138 9 H 4.044400 2.886601 2.141320 1.091935 2.162355 10 H 4.152512 2.723775 2.166445 1.091829 2.166003 11 H 2.925653 1.894648 1.127381 2.161824 2.771416 12 H 2.721106 2.111464 1.089604 2.229004 2.830497 13 H 2.160808 1.089371 2.155069 2.752911 4.157887 14 H 1.109110 2.013860 3.176655 4.229479 5.579368 15 H 1.085025 2.134525 2.740189 4.185289 5.187523 16 H 1.094765 2.100591 3.342433 4.642548 5.860434 6 7 8 9 10 6 H 0.000000 7 H 1.766821 0.000000 8 H 1.764438 1.768836 0.000000 9 H 2.487392 3.076496 2.525415 0.000000 10 H 2.503630 2.520051 3.078961 1.757413 0.000000 11 H 3.770069 2.596297 3.134877 3.055047 2.482163 12 H 3.830163 3.186406 2.640528 2.568081 3.105783 13 H 4.828786 4.361101 4.728554 3.094774 2.486563 14 H 6.356111 5.987446 5.719056 4.131339 4.476554 15 H 6.153080 5.424521 5.110470 4.352243 4.693327 16 H 6.752021 5.958044 6.100457 4.932500 4.735310 11 12 13 14 15 11 H 0.000000 12 H 1.772736 0.000000 13 H 2.434028 3.065811 0.000000 14 H 3.787950 3.341023 2.459052 0.000000 15 H 3.096484 2.471279 3.083947 1.796868 0.000000 16 H 3.419909 3.640858 2.442929 1.713490 1.824469 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570778 -0.204888 -0.120318 2 6 0 -1.282061 0.350530 0.194264 3 6 0 -0.027774 -0.325517 0.092135 4 6 0 1.230390 0.519547 -0.204810 5 6 0 2.516575 -0.266661 0.034503 6 1 0 3.382820 0.344998 -0.222672 7 1 0 2.611343 -0.564044 1.081216 8 1 0 2.550090 -1.169021 -0.579817 9 1 0 1.170680 0.838256 -1.247489 10 1 0 1.212881 1.421895 0.409643 11 1 0 0.017428 -0.611843 1.181612 12 1 0 -0.086376 -1.260012 -0.465109 13 1 0 -1.266946 1.367573 0.584295 14 1 0 -2.929737 0.422670 -0.961415 15 1 0 -2.557153 -1.248587 -0.416606 16 1 0 -3.303142 0.020049 0.661703 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7549368 1.9669253 1.8969965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.1125360675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.570778 -0.204888 -0.120318 2 C 2 1.9255 1.100 -1.282061 0.350530 0.194264 3 C 3 1.9255 1.100 -0.027774 -0.325517 0.092135 4 C 4 1.9255 1.100 1.230390 0.519547 -0.204810 5 C 5 1.9255 1.100 2.516575 -0.266661 0.034503 6 H 6 1.4430 1.100 3.382820 0.344998 -0.222672 7 H 7 1.4430 1.100 2.611343 -0.564044 1.081216 8 H 8 1.4430 1.100 2.550090 -1.169021 -0.579817 9 H 9 1.4430 1.100 1.170680 0.838256 -1.247489 10 H 10 1.4430 1.100 1.212881 1.421895 0.409643 11 H 11 1.4430 1.100 0.017428 -0.611843 1.181612 12 H 12 1.4430 1.100 -0.086376 -1.260012 -0.465109 13 H 13 1.4430 1.100 -1.266946 1.367573 0.584295 14 H 14 1.4430 1.100 -2.929737 0.422670 -0.961415 15 H 15 1.4430 1.100 -2.557153 -1.248587 -0.416606 16 H 16 1.4430 1.100 -3.303142 0.020049 0.661703 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999957 0.009175 0.001091 0.000462 Ang= 1.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1112 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 994 633. Error on total polarization charges = 0.00860 SCF Done: E(RB3LYP) = -196.991967330 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345217 0.000286016 0.000626291 2 6 -0.000153214 -0.000882263 -0.000805803 3 6 -0.001671946 -0.000161930 0.003882936 4 6 0.000130147 0.000291562 -0.001732223 5 6 -0.000086552 0.000080993 0.000098235 6 1 0.000008592 0.000002043 -0.000065370 7 1 0.000030045 0.000001736 0.000001891 8 1 0.000085770 0.000031404 0.000012635 9 1 0.000008791 0.000072839 0.000187224 10 1 -0.000036660 -0.000105055 -0.000066734 11 1 0.000573217 0.000705635 -0.001077594 12 1 0.000892133 -0.000284084 -0.000781078 13 1 -0.000304188 -0.000089235 0.000129734 14 1 0.000294165 0.000835946 0.000520244 15 1 0.000163874 0.000113557 -0.000777468 16 1 0.000411042 -0.000899164 -0.000152921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882936 RMS 0.000783066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562962 RMS 0.000375674 Search for a local minimum. Step number 8 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 7 8 DE= -3.44D-04 DEPred=-2.39D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.0966D+00 1.1154D+00 Trust test= 1.44D+00 RLast= 3.72D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00361 0.00383 0.00635 0.02350 Eigenvalues --- 0.02910 0.03633 0.04402 0.04872 0.05476 Eigenvalues --- 0.05625 0.05710 0.06449 0.08224 0.10327 Eigenvalues --- 0.12220 0.13910 0.14772 0.15608 0.15994 Eigenvalues --- 0.16000 0.16005 0.16067 0.16209 0.21819 Eigenvalues --- 0.22007 0.22199 0.29444 0.29562 0.31738 Eigenvalues --- 0.33604 0.33812 0.34235 0.34330 0.34450 Eigenvalues --- 0.34458 0.34496 0.34607 0.34645 0.34806 Eigenvalues --- 0.35165 0.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.40952721D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.18135 -2.00000 1.66162 -0.71620 -0.12677 Iteration 1 RMS(Cart)= 0.06373101 RMS(Int)= 0.00690947 Iteration 2 RMS(Cart)= 0.00786566 RMS(Int)= 0.00117365 Iteration 3 RMS(Cart)= 0.00009632 RMS(Int)= 0.00117027 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00117027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71769 -0.00018 -0.00276 0.00009 -0.00267 2.71501 R2 2.09591 0.00027 0.01355 -0.00107 0.01248 2.10840 R3 2.05040 0.00051 0.00038 0.00129 0.00167 2.05207 R4 2.06881 0.00062 -0.01593 0.00471 -0.01122 2.05759 R5 2.69954 0.00033 -0.00386 0.00067 -0.00320 2.69634 R6 2.05861 0.00030 -0.00073 0.00074 0.00001 2.05862 R7 2.91856 -0.00156 0.00171 -0.00657 -0.00485 2.91371 R8 2.13044 -0.00005 0.00062 0.00077 0.00139 2.13183 R9 2.05905 0.00056 -0.00097 0.00193 0.00096 2.06001 R10 2.88433 0.00006 -0.00015 0.00048 0.00033 2.88466 R11 2.06346 0.00009 -0.00024 0.00046 0.00023 2.06368 R12 2.06326 0.00010 0.00042 -0.00031 0.00011 2.06337 R13 2.06201 -0.00007 -0.00002 -0.00008 -0.00010 2.06190 R14 2.06407 0.00002 -0.00003 0.00009 0.00006 2.06413 R15 2.06384 0.00006 0.00004 0.00008 0.00012 2.06396 A1 1.81046 -0.00048 -0.06286 0.00811 -0.05538 1.75508 A2 2.00422 0.00088 -0.00142 0.00459 -0.00147 2.00274 A3 1.94320 -0.00082 0.05706 -0.01304 0.04140 1.98460 A4 1.91904 -0.00028 -0.03717 0.00239 -0.03833 1.88071 A5 1.78129 0.00094 0.00613 0.00951 0.01816 1.79946 A6 1.98352 -0.00024 0.03606 -0.00874 0.02253 2.00604 A7 2.19986 -0.00026 -0.00577 -0.00209 -0.00799 2.19187 A8 2.03903 0.00006 0.00461 0.00045 0.00493 2.04396 A9 2.04344 0.00021 0.00200 0.00186 0.00372 2.04716 A10 2.06018 0.00016 0.00299 0.00273 0.00553 2.06570 A11 1.65721 -0.00028 -0.01437 -0.00197 -0.01649 1.64072 A12 1.97710 -0.00027 0.00521 -0.00288 0.00226 1.97936 A13 1.86722 0.00071 -0.00476 0.01377 0.00886 1.87609 A14 1.99848 0.00032 -0.00274 0.00391 0.00103 1.99950 A15 1.85309 -0.00079 0.01270 -0.01826 -0.00542 1.84767 A16 1.95464 0.00007 -0.00043 0.00207 0.00164 1.95627 A17 1.87418 0.00016 -0.00599 0.00492 -0.00106 1.87312 A18 1.90810 -0.00016 0.00254 -0.00248 0.00006 1.90816 A19 1.92425 -0.00015 0.00213 -0.00251 -0.00040 1.92385 A20 1.92942 0.00005 0.00079 -0.00080 -0.00001 1.92940 A21 1.87055 0.00002 0.00088 -0.00120 -0.00034 1.87022 A22 1.92120 -0.00002 -0.00055 0.00121 0.00066 1.92186 A23 1.94293 0.00001 -0.00023 -0.00026 -0.00049 1.94244 A24 1.94256 0.00009 0.00090 -0.00001 0.00089 1.94345 A25 1.88557 -0.00001 -0.00026 -0.00029 -0.00055 1.88502 A26 1.88201 -0.00003 -0.00000 -0.00023 -0.00024 1.88177 A27 1.88748 -0.00005 0.00014 -0.00046 -0.00032 1.88716 D1 -2.04412 0.00050 0.22727 0.00817 0.23285 -1.81127 D2 1.14332 0.00036 0.20915 0.00208 0.20861 1.35193 D3 0.05047 0.00032 0.13173 0.01912 0.15082 0.20129 D4 -3.04528 0.00018 0.11361 0.01303 0.12658 -2.91870 D5 2.33580 -0.00001 0.22406 -0.00161 0.22511 2.56090 D6 -0.75995 -0.00015 0.20593 -0.00770 0.20087 -0.55908 D7 2.63108 -0.00004 -0.01255 -0.00663 -0.01914 2.61194 D8 -1.69331 0.00067 -0.02642 0.00919 -0.01713 -1.71045 D9 0.22616 -0.00043 -0.01768 -0.01288 -0.03065 0.19551 D10 -0.55646 0.00010 0.00570 -0.00056 0.00517 -0.55129 D11 1.40233 0.00080 -0.00817 0.01527 0.00718 1.40951 D12 -2.96138 -0.00029 0.00057 -0.00680 -0.00635 -2.96772 D13 2.90924 0.00004 -0.02835 0.00138 -0.02692 2.88232 D14 -1.25911 0.00000 -0.02996 0.00279 -0.02712 -1.28623 D15 0.76471 0.00003 -0.03087 0.00275 -0.02806 0.73665 D16 1.07033 -0.00014 -0.00863 -0.00624 -0.01493 1.05540 D17 -3.09802 -0.00017 -0.01025 -0.00483 -0.01513 -3.11314 D18 -1.07420 -0.00014 -0.01115 -0.00486 -0.01607 -1.09027 D19 -0.97769 0.00019 -0.01969 0.00495 -0.01475 -0.99244 D20 1.13715 0.00015 -0.02131 0.00636 -0.01495 1.12220 D21 -3.12222 0.00018 -0.02221 0.00632 -0.01589 -3.13811 D22 3.10181 0.00010 -0.00474 0.00583 0.00109 3.10290 D23 -1.09101 0.00009 -0.00558 0.00611 0.00052 -1.09048 D24 1.01614 0.00009 -0.00495 0.00534 0.00039 1.01652 D25 1.01613 -0.00004 0.00166 -0.00003 0.00163 1.01776 D26 3.10650 -0.00006 0.00081 0.00024 0.00106 3.10756 D27 -1.06954 -0.00005 0.00145 -0.00053 0.00093 -1.06862 D28 -1.04897 -0.00001 -0.00122 0.00352 0.00230 -1.04667 D29 1.04139 -0.00002 -0.00206 0.00380 0.00173 1.04313 D30 -3.13465 -0.00002 -0.00142 0.00303 0.00160 -3.13305 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.293739 0.001800 NO RMS Displacement 0.069136 0.001200 NO Predicted change in Energy=-1.152509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017973 0.018868 0.021693 2 6 0 0.311321 -0.458844 1.344536 3 6 0 1.443482 -0.087304 2.129422 4 6 0 1.297436 -0.072369 3.664285 5 6 0 2.650343 -0.016374 4.369057 6 1 0 2.508685 0.032456 5.449831 7 1 0 3.250296 -0.901689 4.146861 8 1 0 3.220143 0.864936 4.066526 9 1 0 0.699100 0.803054 3.925462 10 1 0 0.735739 -0.952978 3.982470 11 1 0 2.035586 -1.007224 1.854086 12 1 0 1.996911 0.757280 1.718643 13 1 0 -0.380679 -1.180898 1.776413 14 1 0 -0.794109 0.750911 0.244089 15 1 0 0.829216 0.559406 -0.456741 16 1 0 -0.478651 -0.716533 -0.609258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436724 0.000000 3 C 2.546737 1.426842 0.000000 4 C 3.861842 2.550102 1.541868 0.000000 5 C 5.082340 3.848965 2.545095 1.526498 0.000000 6 H 5.972312 4.682225 3.489143 2.160159 1.091112 7 H 5.320935 4.084937 2.828049 2.175848 1.092290 8 H 5.227849 4.197960 2.795650 2.176498 1.092201 9 H 4.039591 2.898955 2.138364 1.092055 2.162310 10 H 4.140945 2.717166 2.164274 1.091887 2.166192 11 H 2.912266 1.879748 1.128118 2.166942 2.772145 12 H 2.709444 2.111902 1.090112 2.227803 2.837289 13 H 2.162731 1.089377 2.155951 2.758435 4.155118 14 H 1.115716 1.973946 3.043665 4.092687 5.428474 15 H 1.085908 2.132991 2.735652 4.195381 5.190024 16 H 1.088829 2.123151 3.404540 4.672537 5.921524 6 7 8 9 10 6 H 0.000000 7 H 1.766450 0.000000 8 H 1.764293 1.768708 0.000000 9 H 2.488396 3.076323 2.525744 0.000000 10 H 2.503511 2.520447 3.079633 1.757339 0.000000 11 H 3.772816 2.596819 3.130982 3.058414 2.494506 12 H 3.835238 3.196779 2.649612 2.560558 3.104908 13 H 4.828524 4.345222 4.732438 3.117755 2.482946 14 H 6.206800 5.858321 5.544208 3.973021 4.383966 15 H 6.163269 5.402738 5.125410 4.390900 4.690697 16 H 6.796891 6.046486 6.168069 4.925437 4.755483 11 12 13 14 15 11 H 0.000000 12 H 1.770118 0.000000 13 H 2.423743 3.068029 0.000000 14 H 3.700041 3.156602 2.500165 0.000000 15 H 3.041313 2.476885 3.078877 1.778489 0.000000 16 H 3.531849 3.704005 2.432419 1.726588 1.833521 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566848 -0.203705 -0.112424 2 6 0 -1.282441 0.351396 0.213672 3 6 0 -0.031055 -0.323038 0.091003 4 6 0 1.226001 0.515744 -0.214959 5 6 0 2.512855 -0.264959 0.039419 6 1 0 3.379279 0.343694 -0.223973 7 1 0 2.604917 -0.546214 1.090855 8 1 0 2.550049 -1.176732 -0.560740 9 1 0 1.168351 0.817580 -1.262888 10 1 0 1.206426 1.428121 0.384544 11 1 0 0.010470 -0.610989 1.180962 12 1 0 -0.096431 -1.259934 -0.462437 13 1 0 -1.265892 1.367579 0.605898 14 1 0 -2.767210 0.302772 -1.086159 15 1 0 -2.567267 -1.274982 -0.290083 16 1 0 -3.373763 0.156467 0.523746 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6976974 1.9738463 1.9052936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.3059830624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.566848 -0.203705 -0.112424 2 C 2 1.9255 1.100 -1.282441 0.351396 0.213672 3 C 3 1.9255 1.100 -0.031055 -0.323038 0.091003 4 C 4 1.9255 1.100 1.226001 0.515744 -0.214959 5 C 5 1.9255 1.100 2.512855 -0.264959 0.039419 6 H 6 1.4430 1.100 3.379279 0.343694 -0.223973 7 H 7 1.4430 1.100 2.604917 -0.546214 1.090855 8 H 8 1.4430 1.100 2.550049 -1.176732 -0.560740 9 H 9 1.4430 1.100 1.168351 0.817580 -1.262888 10 H 10 1.4430 1.100 1.206426 1.428121 0.384544 11 H 11 1.4430 1.100 0.010470 -0.610989 1.180962 12 H 12 1.4430 1.100 -0.096431 -1.259934 -0.462437 13 H 13 1.4430 1.100 -1.265892 1.367579 0.605898 14 H 14 1.4430 1.100 -2.767210 0.302772 -1.086159 15 H 15 1.4430 1.100 -2.567267 -1.274982 -0.290083 16 H 16 1.4430 1.100 -3.373763 0.156467 0.523746 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.96D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999916 0.012918 0.001346 0.000413 Ang= 1.49 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 828 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 907 480. Error on total polarization charges = 0.00862 SCF Done: E(RB3LYP) = -196.992040562 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001695781 0.001730014 0.001718872 2 6 -0.001616813 -0.000490693 -0.001638441 3 6 -0.000362913 -0.000524155 0.003556281 4 6 0.000207686 0.000127114 -0.001641990 5 6 -0.000022097 0.000016615 0.000157361 6 1 -0.000023465 0.000020024 -0.000044290 7 1 0.000033097 0.000003323 0.000005026 8 1 0.000010980 0.000026104 -0.000038106 9 1 -0.000088997 0.000051787 0.000174473 10 1 0.000005216 -0.000153275 0.000060138 11 1 0.001187650 0.000465716 -0.000460592 12 1 0.000600617 -0.000349618 -0.000771989 13 1 -0.000280948 0.000199383 0.000459431 14 1 0.000744034 0.000561288 0.000259135 15 1 0.000313169 0.000161298 -0.000992177 16 1 0.000988565 -0.001844925 -0.000803132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556281 RMS 0.000919579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001688749 RMS 0.000476421 Search for a local minimum. Step number 9 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 8 9 DE= -7.32D-05 DEPred=-1.15D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 2.0966D+00 1.4723D+00 Trust test= 6.35D-01 RLast= 4.91D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00360 0.00383 0.00633 0.02328 Eigenvalues --- 0.02920 0.03623 0.04395 0.04835 0.04928 Eigenvalues --- 0.05479 0.05625 0.06340 0.08238 0.09819 Eigenvalues --- 0.12127 0.14075 0.14589 0.15452 0.15998 Eigenvalues --- 0.16005 0.16010 0.16048 0.16203 0.21816 Eigenvalues --- 0.22007 0.22220 0.28924 0.29519 0.31827 Eigenvalues --- 0.33488 0.33817 0.34134 0.34318 0.34450 Eigenvalues --- 0.34457 0.34496 0.34594 0.34653 0.34678 Eigenvalues --- 0.35147 0.41822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.72055335D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83374 -0.14401 -0.59098 0.83730 -0.31907 RFO-DIIS coefs: 0.38301 Iteration 1 RMS(Cart)= 0.06588309 RMS(Int)= 0.01583408 Iteration 2 RMS(Cart)= 0.01986866 RMS(Int)= 0.00154899 Iteration 3 RMS(Cart)= 0.00054045 RMS(Int)= 0.00144381 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00144381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71501 -0.00003 0.00423 -0.00390 0.00033 2.71534 R2 2.10840 -0.00012 -0.01648 0.00122 -0.01527 2.09313 R3 2.05207 0.00075 0.00102 0.00142 0.00244 2.05451 R4 2.05759 0.00126 0.01745 0.00021 0.01766 2.07525 R5 2.69634 0.00169 0.00867 -0.00049 0.00818 2.70452 R6 2.05862 0.00023 0.00077 0.00030 0.00108 2.05970 R7 2.91371 -0.00133 -0.00568 -0.00257 -0.00825 2.90546 R8 2.13183 0.00035 -0.00448 0.00089 -0.00358 2.12825 R9 2.06001 0.00033 0.00246 0.00041 0.00286 2.06288 R10 2.88466 0.00004 0.00059 0.00000 0.00059 2.88525 R11 2.06368 0.00012 0.00012 0.00020 0.00031 2.06400 R12 2.06337 0.00015 0.00037 0.00012 0.00049 2.06386 R13 2.06190 -0.00004 -0.00007 -0.00009 -0.00017 2.06174 R14 2.06413 0.00002 0.00009 0.00008 0.00018 2.06431 R15 2.06396 0.00004 0.00021 0.00002 0.00023 2.06419 A1 1.75508 0.00006 0.07274 -0.00491 0.06977 1.82485 A2 2.00274 0.00087 0.00201 0.00091 0.00859 2.01133 A3 1.98460 -0.00123 -0.07161 -0.00066 -0.07004 1.91457 A4 1.88071 -0.00032 0.03767 -0.00608 0.03718 1.91790 A5 1.79946 0.00135 0.00503 0.01244 0.01462 1.81408 A6 2.00604 -0.00050 -0.04438 -0.00127 -0.04056 1.96549 A7 2.19187 -0.00008 -0.00001 -0.00157 -0.00147 2.19041 A8 2.04396 0.00026 -0.00176 0.00214 0.00049 2.04445 A9 2.04716 -0.00018 0.00088 -0.00064 0.00035 2.04751 A10 2.06570 -0.00008 -0.00379 0.00022 -0.00349 2.06221 A11 1.64072 0.00053 0.02269 0.00280 0.02542 1.66614 A12 1.97936 -0.00047 -0.00728 -0.00387 -0.01105 1.96831 A13 1.87609 0.00009 0.00687 0.00489 0.01174 1.88783 A14 1.99950 0.00058 0.00175 0.00094 0.00281 2.00231 A15 1.84767 -0.00074 -0.01751 -0.00435 -0.02190 1.82577 A16 1.95627 0.00010 -0.00016 0.00023 0.00008 1.95635 A17 1.87312 0.00010 0.00538 0.00092 0.00630 1.87941 A18 1.90816 -0.00006 -0.00196 0.00081 -0.00115 1.90701 A19 1.92385 -0.00014 -0.00216 -0.00071 -0.00286 1.92099 A20 1.92940 -0.00002 -0.00089 -0.00052 -0.00139 1.92801 A21 1.87022 0.00001 -0.00007 -0.00074 -0.00081 1.86941 A22 1.92186 -0.00004 0.00050 -0.00010 0.00039 1.92225 A23 1.94244 0.00006 0.00015 0.00038 0.00053 1.94298 A24 1.94345 -0.00004 -0.00027 -0.00042 -0.00069 1.94276 A25 1.88502 0.00001 0.00015 0.00011 0.00026 1.88528 A26 1.88177 0.00003 -0.00010 0.00011 0.00001 1.88179 A27 1.88716 -0.00001 -0.00045 -0.00007 -0.00052 1.88665 D1 -1.81127 0.00026 -0.27300 0.00527 -0.26427 -2.07554 D2 1.35193 0.00023 -0.25349 0.00881 -0.24117 1.11076 D3 0.20129 0.00030 -0.16485 -0.00446 -0.16972 0.03157 D4 -2.91870 0.00027 -0.14533 -0.00092 -0.14663 -3.06533 D5 2.56090 -0.00088 -0.28015 -0.00616 -0.28942 2.27148 D6 -0.55908 -0.00091 -0.26063 -0.00262 -0.26633 -0.82541 D7 2.61194 0.00006 0.05783 -0.00424 0.05354 2.66548 D8 -1.71045 0.00047 0.07879 0.00328 0.08203 -1.62842 D9 0.19551 -0.00020 0.06833 -0.00108 0.06727 0.26278 D10 -0.55129 0.00010 0.03817 -0.00776 0.03041 -0.52088 D11 1.40951 0.00050 0.05913 -0.00023 0.05890 1.46841 D12 -2.96772 -0.00017 0.04867 -0.00459 0.04414 -2.92358 D13 2.88232 0.00035 0.04300 0.00937 0.05238 2.93470 D14 -1.28623 0.00031 0.04380 0.00924 0.05306 -1.23317 D15 0.73665 0.00035 0.04560 0.00929 0.05492 0.79157 D16 1.05540 -0.00032 0.01239 0.00269 0.01507 1.07047 D17 -3.11314 -0.00036 0.01319 0.00257 0.01575 -3.09739 D18 -1.09027 -0.00032 0.01500 0.00262 0.01761 -1.07266 D19 -0.99244 0.00020 0.02859 0.00425 0.03283 -0.95961 D20 1.12220 0.00016 0.02939 0.00413 0.03351 1.15571 D21 -3.13811 0.00019 0.03119 0.00418 0.03537 -3.10274 D22 3.10290 0.00003 0.00604 -0.00082 0.00522 3.10812 D23 -1.09048 0.00005 0.00665 -0.00050 0.00616 -1.08433 D24 1.01652 0.00005 0.00601 -0.00061 0.00539 1.02191 D25 1.01776 -0.00007 0.00082 -0.00165 -0.00083 1.01693 D26 3.10756 -0.00005 0.00143 -0.00133 0.00010 3.10766 D27 -1.06862 -0.00005 0.00078 -0.00145 -0.00067 -1.06928 D28 -1.04667 0.00001 0.00279 0.00002 0.00280 -1.04387 D29 1.04313 0.00003 0.00340 0.00034 0.00374 1.04686 D30 -3.13305 0.00003 0.00275 0.00022 0.00297 -3.13008 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.381285 0.001800 NO RMS Displacement 0.082858 0.001200 NO Predicted change in Energy=-8.059155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013679 0.051335 0.028202 2 6 0 0.268124 -0.399347 1.368656 3 6 0 1.433633 -0.093905 2.141015 4 6 0 1.305526 -0.079803 3.673107 5 6 0 2.666781 -0.028490 4.362673 6 1 0 2.538055 0.014558 5.445221 7 1 0 3.264366 -0.912389 4.128330 8 1 0 3.233096 0.854488 4.058032 9 1 0 0.712785 0.795302 3.948414 10 1 0 0.746795 -0.960875 3.996087 11 1 0 2.003920 -1.018811 1.844878 12 1 0 2.012684 0.732020 1.723645 13 1 0 -0.471131 -1.061461 1.819312 14 1 0 -0.913343 0.652295 0.107814 15 1 0 0.804706 0.649008 -0.417966 16 1 0 -0.276883 -0.801227 -0.600045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436897 0.000000 3 C 2.549772 1.431169 0.000000 4 C 3.869289 2.547314 1.537504 0.000000 5 C 5.082614 3.854249 2.541791 1.526811 0.000000 6 H 5.976446 4.684259 3.485583 2.160652 1.091024 7 H 5.320411 4.105664 2.823282 2.176576 1.092383 8 H 5.220079 4.194748 2.795080 2.176372 1.092323 9 H 4.050962 2.877510 2.139393 1.092220 2.160635 10 H 4.160064 2.729072 2.159786 1.092146 2.165657 11 H 2.899410 1.903552 1.126221 2.170694 2.785572 12 H 2.708114 2.109384 1.091627 2.227001 2.823241 13 H 2.163661 1.089946 2.160505 2.748949 4.169198 14 H 1.107638 2.022755 3.193590 4.262706 5.602195 15 H 1.087200 2.139857 2.737855 4.185554 5.175020 16 H 1.098173 2.081904 3.307503 4.613491 5.821585 6 7 8 9 10 6 H 0.000000 7 H 1.766624 0.000000 8 H 1.764329 1.768551 0.000000 9 H 2.486282 3.075572 2.523388 0.000000 10 H 2.502013 2.521507 3.079134 1.757153 0.000000 11 H 3.783598 2.610402 3.149313 3.063151 2.492271 12 H 3.826342 3.170693 2.636999 2.577467 3.103604 13 H 4.833242 4.394055 4.733289 3.063055 2.496360 14 H 6.388017 6.005500 5.730450 4.173122 4.525156 15 H 6.146867 5.399693 5.096455 4.369796 4.698823 16 H 6.718230 5.908497 6.062922 4.921060 4.711458 11 12 13 14 15 11 H 0.000000 12 H 1.755045 0.000000 13 H 2.475550 3.065137 0.000000 14 H 3.784232 3.343487 2.462059 0.000000 15 H 3.056173 2.460203 3.091743 1.796706 0.000000 16 H 3.350680 3.604511 2.441053 1.737490 1.818288 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566452 -0.212668 -0.117586 2 6 0 -1.284161 0.364449 0.177945 3 6 0 -0.027165 -0.314123 0.089939 4 6 0 1.231478 0.523497 -0.189573 5 6 0 2.513629 -0.275937 0.029850 6 1 0 3.383964 0.336883 -0.209525 7 1 0 2.605458 -0.602315 1.068285 8 1 0 2.543068 -1.162055 -0.608192 9 1 0 1.177396 0.868359 -1.224508 10 1 0 1.221714 1.411629 0.445965 11 1 0 -0.002788 -0.635067 1.169187 12 1 0 -0.089111 -1.247098 -0.473417 13 1 0 -1.272925 1.393544 0.536859 14 1 0 -2.960238 0.397471 -0.953962 15 1 0 -2.548227 -1.261902 -0.401804 16 1 0 -3.262278 -0.010749 0.707664 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6916086 1.9723901 1.8983230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.1835391515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.566452 -0.212668 -0.117586 2 C 2 1.9255 1.100 -1.284161 0.364449 0.177945 3 C 3 1.9255 1.100 -0.027165 -0.314123 0.089939 4 C 4 1.9255 1.100 1.231478 0.523497 -0.189573 5 C 5 1.9255 1.100 2.513629 -0.275937 0.029850 6 H 6 1.4430 1.100 3.383964 0.336883 -0.209525 7 H 7 1.4430 1.100 2.605458 -0.602315 1.068285 8 H 8 1.4430 1.100 2.543068 -1.162055 -0.608192 9 H 9 1.4430 1.100 1.177396 0.868359 -1.224508 10 H 10 1.4430 1.100 1.221714 1.411629 0.445965 11 H 11 1.4430 1.100 -0.002788 -0.635067 1.169187 12 H 12 1.4430 1.100 -0.089111 -1.247098 -0.473417 13 H 13 1.4430 1.100 -1.272925 1.393544 0.536859 14 H 14 1.4430 1.100 -2.960238 0.397471 -0.953962 15 H 15 1.4430 1.100 -2.548227 -1.261902 -0.401804 16 H 16 1.4430 1.100 -3.262278 -0.010749 0.707664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999865 -0.016376 -0.001439 -0.000311 Ang= -1.88 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1093 739. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 773. Iteration 1 A^-1*A deviation from orthogonality is 6.31D-15 for 1166 1125. Error on total polarization charges = 0.00862 SCF Done: E(RB3LYP) = -196.991927325 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911172 -0.000946799 -0.002202838 2 6 0.002838058 0.001006502 0.001780662 3 6 -0.001593446 0.001059276 0.000876917 4 6 0.000260879 -0.000277098 0.000191126 5 6 0.000088235 -0.000038612 0.000026496 6 1 -0.000025258 0.000014888 -0.000009180 7 1 -0.000009318 0.000014791 0.000011749 8 1 -0.000012400 -0.000007749 -0.000018022 9 1 -0.000004582 -0.000030027 -0.000085460 10 1 -0.000015381 0.000078196 0.000046590 11 1 -0.000038296 -0.000518679 -0.000381634 12 1 0.000012576 -0.000142664 -0.000156755 13 1 -0.000063177 -0.000101160 -0.000412235 14 1 -0.000454177 -0.001082524 -0.000577640 15 1 -0.000105109 -0.000556825 0.000966311 16 1 -0.001789777 0.001528484 -0.000056087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838058 RMS 0.000824273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927475 RMS 0.000541547 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= 1.13D-04 DEPred=-8.06D-05 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.18D-01 DXMaxT set to 7.36D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00359 0.00381 0.00432 0.02355 Eigenvalues --- 0.03027 0.03621 0.04309 0.04816 0.04948 Eigenvalues --- 0.05480 0.05621 0.07243 0.08248 0.09802 Eigenvalues --- 0.12135 0.13888 0.14944 0.15944 0.15999 Eigenvalues --- 0.16001 0.16028 0.16163 0.17382 0.21789 Eigenvalues --- 0.22006 0.23975 0.28399 0.29520 0.32547 Eigenvalues --- 0.33420 0.33784 0.34108 0.34310 0.34450 Eigenvalues --- 0.34457 0.34497 0.34615 0.34644 0.35123 Eigenvalues --- 0.35538 0.43500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.88545392D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36226 0.52468 0.00000 0.11306 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04881143 RMS(Int)= 0.00299399 Iteration 2 RMS(Cart)= 0.00291307 RMS(Int)= 0.00016090 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00016082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71534 0.00169 0.00053 0.00062 0.00115 2.71649 R2 2.09313 -0.00024 0.00704 0.00106 0.00810 2.10123 R3 2.05451 -0.00077 -0.00190 0.00171 -0.00019 2.05432 R4 2.07525 -0.00070 -0.00809 -0.00178 -0.00987 2.06538 R5 2.70452 -0.00081 -0.00467 0.00188 -0.00280 2.70172 R6 2.05970 -0.00007 -0.00052 0.00002 -0.00050 2.05920 R7 2.90546 0.00015 0.00581 -0.00745 -0.00164 2.90382 R8 2.12825 0.00050 0.00256 -0.00036 0.00220 2.13045 R9 2.06288 -0.00004 -0.00192 0.00185 -0.00007 2.06281 R10 2.88525 0.00004 -0.00049 0.00068 0.00020 2.88545 R11 2.06400 -0.00006 -0.00021 0.00016 -0.00005 2.06395 R12 2.06386 -0.00003 -0.00037 0.00057 0.00020 2.06406 R13 2.06174 -0.00000 0.00012 -0.00014 -0.00002 2.06171 R14 2.06431 -0.00001 -0.00014 0.00014 -0.00000 2.06430 R15 2.06419 -0.00002 -0.00018 0.00018 0.00000 2.06420 A1 1.82485 0.00024 -0.03227 -0.00792 -0.04011 1.78473 A2 2.01133 -0.00123 -0.00459 -0.00088 -0.00484 2.00650 A3 1.91457 0.00193 0.03484 0.00412 0.03932 1.95389 A4 1.91790 0.00054 -0.01476 -0.01011 -0.02443 1.89346 A5 1.81408 -0.00185 -0.01412 0.01527 0.00081 1.81489 A6 1.96549 0.00028 0.02025 0.00036 0.02130 1.98679 A7 2.19041 0.00156 0.00346 -0.00448 -0.00101 2.18939 A8 2.04445 -0.00118 -0.00191 0.00257 0.00067 2.04513 A9 2.04751 -0.00038 -0.00131 0.00209 0.00079 2.04830 A10 2.06221 0.00056 0.00133 0.00287 0.00424 2.06645 A11 1.66614 -0.00049 -0.01370 0.00216 -0.01148 1.65467 A12 1.96831 -0.00028 0.00705 -0.00600 0.00104 1.96934 A13 1.88783 -0.00000 -0.00906 0.00998 0.00097 1.88880 A14 2.00231 0.00004 -0.00104 0.00268 0.00165 2.00396 A15 1.82577 0.00003 0.01326 -0.01272 0.00050 1.82626 A16 1.95635 0.00005 -0.00035 0.00125 0.00090 1.95725 A17 1.87941 -0.00007 -0.00326 0.00054 -0.00271 1.87670 A18 1.90701 0.00002 0.00018 0.00151 0.00169 1.90870 A19 1.92099 0.00005 0.00177 -0.00123 0.00054 1.92153 A20 1.92801 -0.00005 0.00104 -0.00110 -0.00006 1.92795 A21 1.86941 -0.00001 0.00055 -0.00103 -0.00047 1.86893 A22 1.92225 -0.00004 -0.00049 0.00044 -0.00005 1.92220 A23 1.94298 0.00002 -0.00019 0.00019 0.00000 1.94298 A24 1.94276 -0.00002 0.00029 -0.00018 0.00011 1.94286 A25 1.88528 0.00001 -0.00004 -0.00009 -0.00013 1.88516 A26 1.88179 0.00003 0.00004 0.00002 0.00006 1.88185 A27 1.88665 0.00001 0.00040 -0.00039 0.00001 1.88666 D1 -2.07554 -0.00023 0.12165 0.03577 0.15775 -1.91779 D2 1.11076 -0.00021 0.11181 0.03083 0.14297 1.25373 D3 0.03157 -0.00010 0.08129 0.01706 0.09840 0.12997 D4 -3.06533 -0.00008 0.07145 0.01212 0.08362 -2.98170 D5 2.27148 0.00097 0.14097 0.02047 0.16106 2.43254 D6 -0.82541 0.00099 0.13113 0.01553 0.14628 -0.67913 D7 2.66548 0.00032 -0.03274 0.03433 0.00158 2.66706 D8 -1.62842 0.00019 -0.05150 0.04849 -0.00304 -1.63146 D9 0.26278 -0.00007 -0.04165 0.03394 -0.00767 0.25511 D10 -0.52088 0.00028 -0.02290 0.03928 0.01638 -0.50450 D11 1.46841 0.00015 -0.04166 0.05344 0.01175 1.48016 D12 -2.92358 -0.00011 -0.03181 0.03890 0.00713 -2.91646 D13 2.93470 -0.00023 -0.02755 0.01027 -0.01730 2.91740 D14 -1.23317 -0.00018 -0.02773 0.00988 -0.01788 -1.25104 D15 0.79157 -0.00022 -0.02876 0.00976 -0.01903 0.77254 D16 1.07047 0.00010 -0.00541 -0.00042 -0.00582 1.06465 D17 -3.09739 0.00015 -0.00560 -0.00081 -0.00640 -3.10379 D18 -1.07266 0.00011 -0.00663 -0.00094 -0.00755 -1.08021 D19 -0.95961 0.00004 -0.01524 0.00715 -0.00808 -0.96770 D20 1.15571 0.00009 -0.01543 0.00676 -0.00866 1.14705 D21 -3.10274 0.00005 -0.01645 0.00664 -0.00981 -3.11255 D22 3.10812 -0.00001 -0.00302 0.00109 -0.00193 3.10620 D23 -1.08433 -0.00001 -0.00351 0.00139 -0.00212 -1.08645 D24 1.02191 -0.00001 -0.00293 0.00089 -0.00204 1.01988 D25 1.01693 0.00001 0.00013 0.00042 0.00054 1.01747 D26 3.10766 0.00001 -0.00037 0.00072 0.00035 3.10801 D27 -1.06928 0.00001 0.00021 0.00022 0.00043 -1.06885 D28 -1.04387 0.00002 -0.00229 0.00311 0.00082 -1.04304 D29 1.04686 0.00001 -0.00279 0.00342 0.00063 1.04750 D30 -3.13008 0.00002 -0.00220 0.00292 0.00071 -3.12936 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.225646 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-1.591640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021905 0.026432 0.020586 2 6 0 0.281461 -0.424109 1.360758 3 6 0 1.431529 -0.087403 2.140491 4 6 0 1.301418 -0.085509 3.671609 5 6 0 2.660424 -0.019548 4.364587 6 1 0 2.528674 0.016254 5.447021 7 1 0 3.270205 -0.894278 4.127290 8 1 0 3.215706 0.872365 4.065709 9 1 0 0.696210 0.780254 3.949212 10 1 0 0.753445 -0.975262 3.989542 11 1 0 2.021085 -0.999485 1.837947 12 1 0 1.992253 0.753072 1.727255 13 1 0 -0.446966 -1.099554 1.808614 14 1 0 -0.827858 0.728274 0.167890 15 1 0 0.839591 0.568594 -0.447639 16 1 0 -0.396290 -0.767402 -0.603498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437504 0.000000 3 C 2.548333 1.429690 0.000000 4 C 3.870356 2.548528 1.536637 0.000000 5 C 5.082740 3.853067 2.541926 1.526914 0.000000 6 H 5.977474 4.684168 3.485342 2.160695 1.091011 7 H 5.316407 4.099677 2.824738 2.176666 1.092381 8 H 5.222929 4.196117 2.794799 2.176542 1.092325 9 H 4.056728 2.884892 2.136585 1.092193 2.161100 10 H 4.158264 2.727094 2.160342 1.092253 2.165783 11 H 2.889988 1.893425 1.127387 2.171540 2.784410 12 H 2.706104 2.108764 1.091592 2.227326 2.828235 13 H 2.164423 1.089681 2.159476 2.748796 4.165967 14 H 1.111925 1.995371 3.108265 4.179964 5.508140 15 H 1.087099 2.137117 2.734802 4.196348 5.178693 16 H 1.092950 2.106062 3.366422 4.650132 5.880872 6 7 8 9 10 6 H 0.000000 7 H 1.766530 0.000000 8 H 1.764359 1.768555 0.000000 9 H 2.486976 3.075909 2.523869 0.000000 10 H 2.501756 2.521827 3.079327 1.756911 0.000000 11 H 3.783489 2.610069 3.145451 3.062712 2.497370 12 H 3.829792 3.179165 2.641862 2.572462 3.104791 13 H 4.830886 4.385858 4.732663 3.069639 2.492565 14 H 6.296229 5.924832 5.618199 4.077239 4.472983 15 H 6.156711 5.383108 5.109648 4.404277 4.698881 16 H 6.765967 5.986621 6.126732 4.931122 4.739315 11 12 13 14 15 11 H 0.000000 12 H 1.756286 0.000000 13 H 2.470253 3.064087 0.000000 14 H 3.727025 3.222617 2.485560 0.000000 15 H 3.013088 2.468365 3.086847 1.784589 0.000000 16 H 3.443576 3.667341 2.435401 1.737336 1.826631 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567698 -0.212816 -0.106758 2 6 0 -1.283886 0.363690 0.186304 3 6 0 -0.028489 -0.312731 0.084110 4 6 0 1.231197 0.522400 -0.193379 5 6 0 2.512686 -0.275928 0.034491 6 1 0 3.383753 0.335455 -0.205836 7 1 0 2.601484 -0.596147 1.075102 8 1 0 2.543982 -1.165808 -0.598209 9 1 0 1.179451 0.861073 -1.230446 10 1 0 1.220081 1.414694 0.436465 11 1 0 -0.006772 -0.635216 1.164173 12 1 0 -0.094092 -1.244526 -0.480715 13 1 0 -1.270206 1.393948 0.540970 14 1 0 -2.856881 0.317173 -1.040493 15 1 0 -2.556017 -1.281365 -0.306385 16 1 0 -3.327646 0.093036 0.616757 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7156874 1.9734942 1.8996640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2450848005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.567698 -0.212816 -0.106758 2 C 2 1.9255 1.100 -1.283886 0.363690 0.186304 3 C 3 1.9255 1.100 -0.028489 -0.312731 0.084110 4 C 4 1.9255 1.100 1.231197 0.522400 -0.193379 5 C 5 1.9255 1.100 2.512686 -0.275928 0.034491 6 H 6 1.4430 1.100 3.383753 0.335455 -0.205836 7 H 7 1.4430 1.100 2.601484 -0.596147 1.075102 8 H 8 1.4430 1.100 2.543982 -1.165808 -0.598209 9 H 9 1.4430 1.100 1.179451 0.861073 -1.230446 10 H 10 1.4430 1.100 1.220081 1.414694 0.436465 11 H 11 1.4430 1.100 -0.006772 -0.635216 1.164173 12 H 12 1.4430 1.100 -0.094092 -1.244526 -0.480715 13 H 13 1.4430 1.100 -1.270206 1.393948 0.540970 14 H 14 1.4430 1.100 -2.856881 0.317173 -1.040493 15 H 15 1.4430 1.100 -2.556017 -1.281365 -0.306385 16 H 16 1.4430 1.100 -3.327646 0.093036 0.616757 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.79D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 0.008266 0.000957 0.000379 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4642608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1148 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 961 383. Error on total polarization charges = 0.00860 SCF Done: E(RB3LYP) = -196.992161506 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195477 0.000137006 -0.000309978 2 6 0.001197357 0.000313550 0.000141479 3 6 -0.001125769 0.000466303 0.001269763 4 6 0.000164945 0.000131882 -0.000170689 5 6 -0.000000549 0.000006606 0.000074795 6 1 0.000009827 0.000009678 -0.000009017 7 1 -0.000007705 0.000003369 0.000005539 8 1 -0.000008842 -0.000006855 -0.000014979 9 1 -0.000028980 0.000024415 0.000170465 10 1 0.000033315 0.000071615 -0.000098131 11 1 0.000232900 -0.000259340 -0.000441922 12 1 0.000327459 -0.000274135 -0.000298513 13 1 -0.000126794 -0.000157124 -0.000168373 14 1 -0.000274184 -0.000414856 -0.000212779 15 1 0.000075248 -0.000381291 0.000228789 16 1 -0.000663707 0.000329176 -0.000166450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269763 RMS 0.000372450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704572 RMS 0.000213772 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -2.34D-04 DEPred=-1.59D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.2381D+00 1.0209D+00 Trust test= 1.47D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00349 0.00381 0.00475 0.02352 Eigenvalues --- 0.02923 0.03617 0.04205 0.04462 0.04884 Eigenvalues --- 0.05479 0.05621 0.07207 0.08258 0.09426 Eigenvalues --- 0.12141 0.13857 0.14831 0.15946 0.15992 Eigenvalues --- 0.16000 0.16014 0.16137 0.17359 0.21773 Eigenvalues --- 0.22009 0.24254 0.27978 0.29517 0.32508 Eigenvalues --- 0.33389 0.33734 0.34072 0.34310 0.34449 Eigenvalues --- 0.34457 0.34505 0.34612 0.34639 0.35105 Eigenvalues --- 0.35481 0.43461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.19866057D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06131 -0.01060 0.23889 -0.42645 0.00552 RFO-DIIS coefs: 0.34904 -0.28400 0.06629 Iteration 1 RMS(Cart)= 0.01536662 RMS(Int)= 0.00027349 Iteration 2 RMS(Cart)= 0.00025891 RMS(Int)= 0.00007251 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71649 0.00046 0.00098 -0.00085 0.00013 2.71662 R2 2.10123 -0.00007 0.00208 0.00002 0.00211 2.10334 R3 2.05432 -0.00023 0.00017 -0.00044 -0.00027 2.05405 R4 2.06538 0.00010 -0.00065 -0.00082 -0.00147 2.06390 R5 2.70172 -0.00004 -0.00022 -0.00074 -0.00096 2.70076 R6 2.05920 0.00011 0.00025 -0.00002 0.00023 2.05943 R7 2.90382 -0.00004 -0.00167 0.00087 -0.00080 2.90303 R8 2.13045 0.00045 0.00161 0.00077 0.00238 2.13283 R9 2.06281 0.00007 0.00031 -0.00014 0.00016 2.06297 R10 2.88545 0.00001 -0.00007 0.00009 0.00002 2.88547 R11 2.06395 0.00007 0.00003 0.00018 0.00021 2.06415 R12 2.06406 -0.00009 0.00004 -0.00029 -0.00025 2.06381 R13 2.06171 -0.00001 -0.00001 0.00000 -0.00001 2.06171 R14 2.06430 -0.00000 -0.00006 0.00003 -0.00004 2.06426 R15 2.06420 -0.00001 -0.00000 -0.00006 -0.00006 2.06414 A1 1.78473 0.00013 -0.00964 -0.00036 -0.00986 1.77487 A2 2.00650 -0.00042 0.00164 -0.00325 -0.00179 2.00471 A3 1.95389 0.00059 0.00734 0.00350 0.01066 1.96454 A4 1.89346 0.00030 -0.00445 0.00028 -0.00405 1.88942 A5 1.81489 -0.00065 -0.00136 -0.00153 -0.00273 1.81216 A6 1.98679 0.00003 0.00402 0.00118 0.00485 1.99164 A7 2.18939 0.00070 0.00047 0.00132 0.00177 2.19116 A8 2.04513 -0.00057 -0.00019 -0.00129 -0.00150 2.04363 A9 2.04830 -0.00014 -0.00010 -0.00003 -0.00015 2.04815 A10 2.06645 0.00032 0.00107 0.00144 0.00249 2.06894 A11 1.65467 -0.00029 -0.00496 -0.00063 -0.00560 1.64906 A12 1.96934 -0.00019 0.00229 -0.00148 0.00078 1.97012 A13 1.88880 0.00018 0.00040 0.00103 0.00143 1.89023 A14 2.00396 0.00007 0.00229 0.00010 0.00237 2.00634 A15 1.82626 -0.00021 -0.00357 -0.00063 -0.00421 1.82206 A16 1.95725 0.00009 0.00016 0.00057 0.00072 1.95797 A17 1.87670 0.00013 0.00040 0.00107 0.00147 1.87817 A18 1.90870 -0.00014 -0.00104 -0.00022 -0.00126 1.90744 A19 1.92153 -0.00011 -0.00017 -0.00020 -0.00037 1.92116 A20 1.92795 0.00003 0.00066 -0.00070 -0.00004 1.92791 A21 1.86893 -0.00000 -0.00003 -0.00052 -0.00055 1.86838 A22 1.92220 0.00001 -0.00031 0.00035 0.00004 1.92224 A23 1.94298 0.00001 0.00009 0.00001 0.00009 1.94307 A24 1.94286 -0.00003 0.00026 -0.00051 -0.00024 1.94262 A25 1.88516 -0.00001 -0.00003 0.00003 -0.00000 1.88516 A26 1.88185 0.00001 -0.00003 0.00008 0.00005 1.88190 A27 1.88666 0.00001 0.00001 0.00006 0.00006 1.88672 D1 -1.91779 -0.00011 0.04707 0.00001 0.04706 -1.87073 D2 1.25373 -0.00014 0.04175 -0.00010 0.04164 1.29537 D3 0.12997 0.00012 0.03678 -0.00146 0.03515 0.16511 D4 -2.98170 0.00010 0.03146 -0.00156 0.02973 -2.95197 D5 2.43254 0.00034 0.05044 0.00060 0.05123 2.48377 D6 -0.67913 0.00031 0.04512 0.00050 0.04581 -0.63332 D7 2.66706 0.00003 -0.00946 -0.00062 -0.01008 2.65698 D8 -1.63146 0.00017 -0.01177 0.00067 -0.01109 -1.64255 D9 0.25511 -0.00024 -0.01755 -0.00066 -0.01821 0.23690 D10 -0.50450 0.00005 -0.00413 -0.00053 -0.00467 -0.50917 D11 1.48016 0.00019 -0.00644 0.00076 -0.00568 1.47448 D12 -2.91646 -0.00022 -0.01222 -0.00058 -0.01280 -2.92925 D13 2.91740 -0.00008 -0.00335 0.00053 -0.00282 2.91458 D14 -1.25104 -0.00007 -0.00320 0.00134 -0.00186 -1.25290 D15 0.77254 -0.00008 -0.00357 0.00120 -0.00238 0.77017 D16 1.06465 0.00000 0.00203 -0.00007 0.00195 1.06660 D17 -3.10379 0.00001 0.00217 0.00074 0.00291 -3.10088 D18 -1.08021 0.00000 0.00181 0.00059 0.00240 -1.07781 D19 -0.96770 0.00010 0.00487 -0.00003 0.00483 -0.96286 D20 1.14705 0.00010 0.00501 0.00078 0.00580 1.15284 D21 -3.11255 0.00010 0.00465 0.00063 0.00528 -3.10727 D22 3.10620 0.00009 0.00062 0.00148 0.00210 3.10829 D23 -1.08645 0.00009 0.00043 0.00175 0.00218 -1.08427 D24 1.01988 0.00009 0.00068 0.00148 0.00216 1.02204 D25 1.01747 -0.00006 0.00013 -0.00010 0.00002 1.01749 D26 3.10801 -0.00006 -0.00006 0.00017 0.00011 3.10812 D27 -1.06885 -0.00006 0.00019 -0.00010 0.00009 -1.06876 D28 -1.04304 -0.00001 -0.00013 0.00109 0.00096 -1.04208 D29 1.04750 -0.00001 -0.00032 0.00136 0.00104 1.04854 D30 -3.12936 -0.00001 -0.00007 0.00109 0.00102 -3.12834 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.071129 0.001800 NO RMS Displacement 0.015364 0.001200 NO Predicted change in Energy=-2.984663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021975 0.022859 0.019606 2 6 0 0.287614 -0.433423 1.356717 3 6 0 1.432246 -0.088953 2.140121 4 6 0 1.300351 -0.086164 3.670661 5 6 0 2.657790 -0.014600 4.366172 6 1 0 2.523962 0.019507 5.448403 7 1 0 3.272146 -0.886160 4.129105 8 1 0 3.209226 0.880255 4.069089 9 1 0 0.690885 0.776742 3.948272 10 1 0 0.755626 -0.978161 3.987435 11 1 0 2.024271 -1.000823 1.837063 12 1 0 1.994088 0.749818 1.724720 13 1 0 -0.435716 -1.117024 1.800738 14 1 0 -0.803716 0.749730 0.189162 15 1 0 0.845973 0.548447 -0.456059 16 1 0 -0.433930 -0.749356 -0.603831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437575 0.000000 3 C 2.549107 1.429183 0.000000 4 C 3.869927 2.549620 1.536215 0.000000 5 C 5.083460 3.853566 2.542202 1.526925 0.000000 6 H 5.977607 4.684901 3.485447 2.160731 1.091007 7 H 5.317697 4.098602 2.824328 2.176727 1.092361 8 H 5.224175 4.197443 2.796058 2.176354 1.092294 9 H 4.055884 2.888475 2.137395 1.092302 2.160921 10 H 4.157397 2.726986 2.158953 1.092122 2.165668 11 H 2.891411 1.889087 1.128647 2.173187 2.787540 12 H 2.706495 2.108919 1.091678 2.228637 2.828799 13 H 2.163618 1.089804 2.159026 2.751947 4.167322 14 H 1.113040 1.988476 3.083693 4.152910 5.478471 15 H 1.086956 2.135881 2.736812 4.199882 5.182047 16 H 1.092171 2.112863 3.383492 4.660347 5.899113 6 7 8 9 10 6 H 0.000000 7 H 1.766511 0.000000 8 H 1.764365 1.768554 0.000000 9 H 2.486759 3.075850 2.523362 0.000000 10 H 2.501356 2.522183 3.079047 1.756534 0.000000 11 H 3.785835 2.612240 3.150320 3.065104 2.496813 12 H 3.831441 3.176621 2.643793 2.577450 3.104767 13 H 4.832894 4.384385 4.734991 3.076928 2.494038 14 H 6.266282 5.900165 5.583420 4.045426 4.454665 15 H 6.161014 5.382205 5.115860 4.412970 4.699290 16 H 6.780105 6.012853 6.145275 4.931108 4.748381 11 12 13 14 15 11 H 0.000000 12 H 1.754502 0.000000 13 H 2.462998 3.065098 0.000000 14 H 3.711809 3.191496 2.493466 0.000000 15 H 3.007828 2.472754 3.083772 1.782779 0.000000 16 H 3.473320 3.683062 2.432516 1.735753 1.828738 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568117 -0.211844 -0.107759 2 6 0 -1.284330 0.361655 0.191596 3 6 0 -0.028398 -0.312239 0.086403 4 6 0 1.230659 0.521601 -0.195452 5 6 0 2.512984 -0.275065 0.033600 6 1 0 3.383425 0.336676 -0.208064 7 1 0 2.602383 -0.593371 1.074725 8 1 0 2.544782 -1.165968 -0.597578 9 1 0 1.178679 0.858123 -1.233323 10 1 0 1.219307 1.415448 0.431955 11 1 0 -0.007890 -0.630184 1.169147 12 1 0 -0.094643 -1.248947 -0.470330 13 1 0 -1.271837 1.390924 0.549535 14 1 0 -2.823816 0.294873 -1.065211 15 1 0 -2.559949 -1.284725 -0.281920 16 1 0 -3.347231 0.122500 0.580742 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7168705 1.9730349 1.8999360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2482427817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.568117 -0.211844 -0.107759 2 C 2 1.9255 1.100 -1.284330 0.361655 0.191596 3 C 3 1.9255 1.100 -0.028398 -0.312239 0.086403 4 C 4 1.9255 1.100 1.230659 0.521601 -0.195452 5 C 5 1.9255 1.100 2.512984 -0.275065 0.033600 6 H 6 1.4430 1.100 3.383425 0.336676 -0.208064 7 H 7 1.4430 1.100 2.602383 -0.593371 1.074725 8 H 8 1.4430 1.100 2.544782 -1.165968 -0.597578 9 H 9 1.4430 1.100 1.178679 0.858123 -1.233323 10 H 10 1.4430 1.100 1.219307 1.415448 0.431955 11 H 11 1.4430 1.100 -0.007890 -0.630184 1.169147 12 H 12 1.4430 1.100 -0.094643 -1.248947 -0.470330 13 H 13 1.4430 1.100 -1.271837 1.390924 0.549535 14 H 14 1.4430 1.100 -2.823816 0.294873 -1.065211 15 H 15 1.4430 1.100 -2.559949 -1.284725 -0.281920 16 H 16 1.4430 1.100 -3.347231 0.122500 0.580742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.81D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002530 0.000288 0.000037 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4612800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 840 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 947 497. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992188436 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097849 0.000001232 -0.000097874 2 6 0.000081680 0.000055938 0.000041225 3 6 -0.000214791 0.000111986 0.000335978 4 6 0.000063339 -0.000012202 -0.000084270 5 6 0.000031282 0.000004070 -0.000005808 6 1 -0.000013578 0.000014798 -0.000018914 7 1 -0.000005849 -0.000001993 0.000007166 8 1 0.000015301 -0.000001096 -0.000015686 9 1 -0.000001149 0.000022458 -0.000026502 10 1 -0.000014865 0.000000032 0.000016350 11 1 0.000075933 -0.000073299 -0.000064064 12 1 0.000093375 -0.000053493 -0.000055255 13 1 -0.000053252 0.000011049 0.000048105 14 1 0.000008286 -0.000049373 -0.000027591 15 1 0.000019272 -0.000061740 -0.000041419 16 1 0.000012864 0.000031632 -0.000011443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335978 RMS 0.000074042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162767 RMS 0.000039586 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -2.69D-05 DEPred=-2.98D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.7170D+00 3.2932D-01 Trust test= 9.02D-01 RLast= 1.10D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00330 0.00381 0.00471 0.02353 Eigenvalues --- 0.02784 0.03608 0.03958 0.04435 0.04882 Eigenvalues --- 0.05479 0.05620 0.07125 0.08245 0.09153 Eigenvalues --- 0.12112 0.13917 0.14728 0.15962 0.15999 Eigenvalues --- 0.16006 0.16018 0.16147 0.16949 0.21784 Eigenvalues --- 0.22007 0.22955 0.27741 0.29515 0.32260 Eigenvalues --- 0.33251 0.33751 0.34060 0.34317 0.34449 Eigenvalues --- 0.34458 0.34497 0.34611 0.34654 0.35046 Eigenvalues --- 0.35310 0.41309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.40238197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19824 -0.16637 -0.00919 -0.08129 0.13525 RFO-DIIS coefs: -0.27443 0.29746 -0.09728 -0.00239 Iteration 1 RMS(Cart)= 0.00265074 RMS(Int)= 0.00004413 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00004392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71662 0.00016 0.00025 0.00028 0.00053 2.71715 R2 2.10334 -0.00004 -0.00052 0.00007 -0.00045 2.10289 R3 2.05405 0.00001 -0.00002 -0.00001 -0.00003 2.05402 R4 2.06390 -0.00003 0.00077 -0.00048 0.00029 2.06420 R5 2.70076 0.00006 0.00024 -0.00037 -0.00012 2.70064 R6 2.05943 0.00004 0.00014 0.00003 0.00017 2.05961 R7 2.90303 -0.00012 -0.00042 -0.00027 -0.00069 2.90233 R8 2.13283 0.00011 0.00037 0.00020 0.00057 2.13340 R9 2.06297 0.00003 0.00014 0.00004 0.00018 2.06315 R10 2.88547 0.00000 -0.00001 0.00003 0.00002 2.88549 R11 2.06415 0.00000 0.00003 -0.00003 0.00000 2.06416 R12 2.06381 0.00003 0.00002 0.00002 0.00004 2.06385 R13 2.06171 -0.00001 -0.00002 -0.00002 -0.00004 2.06166 R14 2.06426 -0.00000 -0.00001 0.00000 -0.00001 2.06425 R15 2.06414 0.00001 0.00000 0.00001 0.00001 2.06414 A1 1.77487 0.00002 0.00198 -0.00040 0.00171 1.77659 A2 2.00471 0.00001 0.00013 0.00010 0.00030 2.00501 A3 1.96454 0.00005 -0.00157 0.00052 -0.00108 1.96346 A4 1.88942 0.00002 0.00184 -0.00052 0.00158 1.89099 A5 1.81216 -0.00003 -0.00119 0.00022 -0.00097 1.81119 A6 1.99164 -0.00005 -0.00104 -0.00004 -0.00112 1.99052 A7 2.19116 0.00011 0.00093 -0.00017 0.00077 2.19193 A8 2.04363 -0.00005 -0.00071 0.00027 -0.00043 2.04320 A9 2.04815 -0.00006 -0.00026 -0.00011 -0.00036 2.04779 A10 2.06894 0.00006 0.00031 0.00026 0.00055 2.06949 A11 1.64906 -0.00002 0.00019 -0.00100 -0.00082 1.64824 A12 1.97012 -0.00003 -0.00000 0.00025 0.00023 1.97036 A13 1.89023 -0.00001 -0.00015 0.00043 0.00026 1.89048 A14 2.00634 0.00002 0.00088 -0.00004 0.00082 2.00716 A15 1.82206 -0.00004 -0.00173 -0.00012 -0.00183 1.82023 A16 1.95797 -0.00001 -0.00005 0.00003 -0.00001 1.95796 A17 1.87817 -0.00001 0.00044 -0.00024 0.00021 1.87837 A18 1.90744 0.00000 -0.00037 0.00021 -0.00016 1.90728 A19 1.92116 0.00001 -0.00005 0.00002 -0.00004 1.92112 A20 1.92791 0.00001 0.00005 0.00005 0.00010 1.92801 A21 1.86838 -0.00000 -0.00001 -0.00008 -0.00010 1.86828 A22 1.92224 -0.00003 -0.00016 -0.00005 -0.00021 1.92203 A23 1.94307 0.00001 0.00010 0.00002 0.00012 1.94319 A24 1.94262 -0.00000 -0.00003 -0.00001 -0.00004 1.94258 A25 1.88516 0.00001 0.00004 0.00001 0.00005 1.88521 A26 1.88190 0.00001 0.00003 0.00003 0.00006 1.88196 A27 1.88672 -0.00000 0.00002 0.00000 0.00002 1.88674 D1 -1.87073 -0.00003 -0.00644 0.00001 -0.00632 -1.87705 D2 1.29537 -0.00001 -0.00565 0.00033 -0.00521 1.29015 D3 0.16511 0.00001 -0.00230 -0.00080 -0.00322 0.16189 D4 -2.95197 0.00002 -0.00151 -0.00049 -0.00212 -2.95409 D5 2.48377 -0.00002 -0.00546 -0.00023 -0.00568 2.47808 D6 -0.63332 -0.00000 -0.00467 0.00008 -0.00458 -0.63790 D7 2.65698 0.00006 0.00343 0.00033 0.00376 2.66074 D8 -1.64255 0.00005 0.00342 0.00030 0.00373 -1.63883 D9 0.23690 -0.00001 0.00164 -0.00025 0.00137 0.23827 D10 -0.50917 0.00004 0.00263 0.00002 0.00265 -0.50652 D11 1.47448 0.00004 0.00262 -0.00002 0.00262 1.47709 D12 -2.92925 -0.00002 0.00084 -0.00056 0.00026 -2.92899 D13 2.91458 -0.00001 0.00276 -0.00038 0.00238 2.91696 D14 -1.25290 -0.00000 0.00296 -0.00050 0.00246 -1.25044 D15 0.77017 -0.00001 0.00299 -0.00061 0.00238 0.77255 D16 1.06660 -0.00001 0.00251 0.00045 0.00295 1.06956 D17 -3.10088 -0.00000 0.00271 0.00033 0.00304 -3.09784 D18 -1.07781 -0.00001 0.00274 0.00021 0.00295 -1.07486 D19 -0.96286 0.00004 0.00426 0.00032 0.00458 -0.95828 D20 1.15284 0.00004 0.00446 0.00021 0.00466 1.15751 D21 -3.10727 0.00004 0.00449 0.00009 0.00458 -3.10269 D22 3.10829 -0.00000 0.00060 0.00025 0.00084 3.10913 D23 -1.08427 -0.00000 0.00061 0.00023 0.00084 -1.08342 D24 1.02204 0.00000 0.00068 0.00024 0.00093 1.02296 D25 1.01749 0.00001 0.00010 0.00051 0.00062 1.01811 D26 3.10812 0.00001 0.00012 0.00050 0.00062 3.10873 D27 -1.06876 0.00001 0.00019 0.00051 0.00070 -1.06807 D28 -1.04208 -0.00000 0.00012 0.00058 0.00070 -1.04139 D29 1.04854 -0.00000 0.00014 0.00056 0.00070 1.04924 D30 -3.12834 0.00000 0.00021 0.00057 0.00078 -3.12756 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009468 0.001800 NO RMS Displacement 0.002650 0.001200 NO Predicted change in Energy=-8.358681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022253 0.023374 0.019114 2 6 0 0.286360 -0.430724 1.357572 3 6 0 1.431461 -0.088524 2.141168 4 6 0 1.300609 -0.087023 3.671431 5 6 0 2.658446 -0.014430 4.366082 6 1 0 2.525118 0.017849 5.448408 7 1 0 3.274046 -0.884649 4.127347 8 1 0 3.208242 0.881762 4.069977 9 1 0 0.690292 0.774880 3.950301 10 1 0 0.757083 -0.979940 3.987743 11 1 0 2.021772 -1.001324 1.836450 12 1 0 1.995819 0.748541 1.725489 13 1 0 -0.438858 -1.112013 1.802294 14 1 0 -0.805780 0.748252 0.184156 15 1 0 0.846618 0.548189 -0.456730 16 1 0 -0.430690 -0.751521 -0.603427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437855 0.000000 3 C 2.549804 1.429118 0.000000 4 C 3.871150 2.549662 1.535849 0.000000 5 C 5.084001 3.853728 2.541894 1.526935 0.000000 6 H 5.978427 4.684890 3.485002 2.160571 1.090985 7 H 5.317541 4.099264 2.823800 2.176815 1.092355 8 H 5.224638 4.197279 2.796195 2.176337 1.092297 9 H 4.057741 2.887712 2.137231 1.092305 2.160905 10 H 4.158921 2.727823 2.158529 1.092143 2.165763 11 H 2.889774 1.888535 1.128949 2.173288 2.788969 12 H 2.707868 2.109094 1.091773 2.228941 2.827354 13 H 2.163667 1.089896 2.158809 2.751368 4.167851 14 H 1.112801 1.989889 3.087933 4.158803 5.483707 15 H 1.086939 2.136317 2.737976 4.201347 5.182545 16 H 1.092327 2.112485 3.382303 4.659761 5.897634 6 7 8 9 10 6 H 0.000000 7 H 1.766522 0.000000 8 H 1.764391 1.768567 0.000000 9 H 2.486766 3.075901 2.523056 0.000000 10 H 2.501014 2.522632 3.079103 1.756490 0.000000 11 H 3.786596 2.613428 3.153151 3.065306 2.495587 12 H 3.830691 3.173341 2.642790 2.579705 3.104820 13 H 4.832793 4.386709 4.734856 3.073968 2.494776 14 H 6.272218 5.904244 5.588362 4.052503 4.460545 15 H 6.161921 5.381374 5.116601 4.415625 4.700695 16 H 6.778897 6.010243 6.144115 4.931829 4.747823 11 12 13 14 15 11 H 0.000000 12 H 1.753572 0.000000 13 H 2.463355 3.065162 0.000000 14 H 3.712970 3.197603 2.492707 0.000000 15 H 3.006768 2.474446 3.084138 1.783586 0.000000 16 H 3.468426 3.682661 2.432595 1.735022 1.828191 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568599 -0.212379 -0.107339 2 6 0 -1.284301 0.361897 0.189665 3 6 0 -0.028040 -0.311430 0.085656 4 6 0 1.231236 0.522161 -0.193952 5 6 0 2.513063 -0.275876 0.033174 6 1 0 3.383770 0.336376 -0.206124 7 1 0 2.601889 -0.597643 1.073278 8 1 0 2.544744 -1.164700 -0.600941 9 1 0 1.179678 0.861509 -1.230926 10 1 0 1.220232 1.414396 0.435786 11 1 0 -0.009601 -0.629710 1.168654 12 1 0 -0.093437 -1.249097 -0.469744 13 1 0 -1.272008 1.391843 0.545942 14 1 0 -2.829611 0.295876 -1.062261 15 1 0 -2.560477 -1.285183 -0.281877 16 1 0 -3.345331 0.120103 0.584991 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7236063 1.9726519 1.8992424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2397306659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.568599 -0.212379 -0.107339 2 C 2 1.9255 1.100 -1.284301 0.361897 0.189665 3 C 3 1.9255 1.100 -0.028040 -0.311430 0.085656 4 C 4 1.9255 1.100 1.231236 0.522161 -0.193952 5 C 5 1.9255 1.100 2.513063 -0.275876 0.033174 6 H 6 1.4430 1.100 3.383770 0.336376 -0.206124 7 H 7 1.4430 1.100 2.601889 -0.597643 1.073278 8 H 8 1.4430 1.100 2.544744 -1.164700 -0.600941 9 H 9 1.4430 1.100 1.179678 0.861509 -1.230926 10 H 10 1.4430 1.100 1.220232 1.414396 0.435786 11 H 11 1.4430 1.100 -0.009601 -0.629710 1.168654 12 H 12 1.4430 1.100 -0.093437 -1.249097 -0.469744 13 H 13 1.4430 1.100 -1.272008 1.391843 0.545942 14 H 14 1.4430 1.100 -2.829611 0.295876 -1.062261 15 H 15 1.4430 1.100 -2.560477 -1.285183 -0.281877 16 H 16 1.4430 1.100 -3.345331 0.120103 0.584991 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.80D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000514 -0.000020 0.000017 Ang= -0.06 deg. 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 2.89D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 924 484. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1162 218. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992189155 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035611 -0.000100325 -0.000082903 2 6 0.000030403 0.000000218 0.000018132 3 6 -0.000071378 0.000062591 0.000070365 4 6 0.000041292 -0.000006032 -0.000027705 5 6 0.000007722 0.000004147 0.000001930 6 1 0.000005232 0.000017068 -0.000003376 7 1 -0.000008622 -0.000005717 0.000006818 8 1 0.000013202 -0.000005980 -0.000015928 9 1 0.000009720 0.000030164 -0.000022603 10 1 -0.000007182 0.000017586 0.000021500 11 1 -0.000008543 -0.000053062 -0.000034533 12 1 0.000008587 -0.000010796 0.000002736 13 1 -0.000033472 0.000054780 0.000022478 14 1 0.000028370 -0.000004539 0.000002389 15 1 0.000006224 -0.000016577 0.000012505 16 1 0.000014058 0.000016475 0.000028195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100325 RMS 0.000032522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068182 RMS 0.000017171 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -7.19D-07 DEPred=-8.36D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 1.76D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00304 0.00380 0.00456 0.02060 Eigenvalues --- 0.02553 0.03618 0.04318 0.04518 0.04913 Eigenvalues --- 0.05487 0.05622 0.06991 0.08237 0.08646 Eigenvalues --- 0.12152 0.13904 0.14641 0.15939 0.15993 Eigenvalues --- 0.15999 0.16077 0.16305 0.16579 0.21459 Eigenvalues --- 0.22002 0.22767 0.27933 0.29516 0.31318 Eigenvalues --- 0.33263 0.33632 0.34128 0.34320 0.34433 Eigenvalues --- 0.34458 0.34464 0.34539 0.34634 0.34743 Eigenvalues --- 0.35305 0.41503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.51271408D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51944 -0.52840 0.02396 -0.04477 0.00824 RFO-DIIS coefs: 0.06470 -0.15109 0.10792 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00353933 RMS(Int)= 0.00008759 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00008730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71715 0.00001 0.00019 -0.00014 0.00005 2.71720 R2 2.10289 -0.00002 -0.00047 0.00004 -0.00042 2.10246 R3 2.05402 -0.00000 0.00004 0.00003 0.00007 2.05409 R4 2.06420 -0.00004 0.00024 0.00005 0.00030 2.06449 R5 2.70064 -0.00001 0.00006 -0.00004 0.00002 2.70066 R6 2.05961 -0.00001 0.00009 -0.00006 0.00003 2.05964 R7 2.90233 -0.00003 -0.00051 -0.00006 -0.00056 2.90177 R8 2.13340 0.00004 -0.00002 0.00021 0.00019 2.13360 R9 2.06315 -0.00000 0.00017 -0.00003 0.00014 2.06329 R10 2.88549 0.00000 0.00004 0.00000 0.00005 2.88554 R11 2.06416 0.00000 0.00000 0.00002 0.00003 2.06418 R12 2.06385 0.00001 0.00005 -0.00003 0.00002 2.06387 R13 2.06166 -0.00000 -0.00004 0.00003 -0.00001 2.06165 R14 2.06425 -0.00000 0.00001 -0.00000 0.00000 2.06426 R15 2.06414 -0.00000 0.00002 -0.00002 0.00000 2.06415 A1 1.77659 -0.00002 0.00179 -0.00042 0.00147 1.77806 A2 2.00501 -0.00002 -0.00021 0.00003 0.00015 2.00516 A3 1.96346 0.00002 -0.00180 0.00003 -0.00162 1.96184 A4 1.89099 0.00000 0.00081 -0.00030 0.00085 1.89184 A5 1.81119 0.00001 0.00038 0.00039 0.00060 1.81178 A6 1.99052 0.00001 -0.00143 0.00021 -0.00092 1.98960 A7 2.19193 -0.00000 0.00016 -0.00027 -0.00010 2.19183 A8 2.04320 -0.00001 -0.00018 0.00014 -0.00003 2.04317 A9 2.04779 0.00001 -0.00003 0.00013 0.00011 2.04790 A10 2.06949 0.00007 0.00034 0.00021 0.00055 2.07004 A11 1.64824 -0.00004 0.00017 -0.00071 -0.00055 1.64769 A12 1.97036 -0.00002 -0.00021 0.00011 -0.00010 1.97026 A13 1.89048 0.00000 0.00038 0.00028 0.00066 1.89114 A14 2.00716 -0.00002 0.00029 -0.00002 0.00027 2.00743 A15 1.82023 0.00001 -0.00121 -0.00002 -0.00122 1.81900 A16 1.95796 0.00000 -0.00003 0.00011 0.00008 1.95803 A17 1.87837 -0.00001 0.00007 0.00013 0.00020 1.87858 A18 1.90728 0.00001 0.00001 -0.00005 -0.00004 1.90724 A19 1.92112 0.00001 -0.00001 -0.00009 -0.00009 1.92103 A20 1.92801 -0.00001 -0.00004 -0.00006 -0.00010 1.92791 A21 1.86828 0.00000 0.00000 -0.00004 -0.00004 1.86824 A22 1.92203 0.00000 -0.00009 0.00015 0.00006 1.92209 A23 1.94319 0.00000 0.00004 -0.00004 0.00000 1.94319 A24 1.94258 -0.00000 0.00001 -0.00007 -0.00006 1.94252 A25 1.88521 -0.00000 0.00002 -0.00003 -0.00001 1.88520 A26 1.88196 0.00000 0.00003 -0.00000 0.00003 1.88199 A27 1.88674 0.00000 -0.00001 -0.00001 -0.00002 1.88672 D1 -1.87705 0.00000 -0.00734 0.00015 -0.00697 -1.88402 D2 1.29015 0.00001 -0.00634 0.00017 -0.00596 1.28420 D3 0.16189 -0.00002 -0.00446 -0.00046 -0.00496 0.15693 D4 -2.95409 -0.00001 -0.00346 -0.00045 -0.00395 -2.95804 D5 2.47808 -0.00001 -0.00754 -0.00009 -0.00781 2.47028 D6 -0.63790 -0.00000 -0.00654 -0.00008 -0.00679 -0.64469 D7 2.66074 0.00004 0.00605 0.00013 0.00618 2.66692 D8 -1.63883 0.00003 0.00670 0.00009 0.00679 -1.63204 D9 0.23827 0.00002 0.00540 -0.00024 0.00515 0.24343 D10 -0.50652 0.00003 0.00504 0.00011 0.00516 -0.50136 D11 1.47709 0.00003 0.00570 0.00007 0.00577 1.48286 D12 -2.92899 0.00001 0.00439 -0.00026 0.00414 -2.92486 D13 2.91696 -0.00001 0.00185 -0.00045 0.00140 2.91836 D14 -1.25044 -0.00001 0.00187 -0.00041 0.00147 -1.24897 D15 0.77255 -0.00001 0.00191 -0.00041 0.00151 0.77406 D16 1.06956 0.00001 0.00124 0.00014 0.00137 1.07093 D17 -3.09784 0.00001 0.00126 0.00018 0.00144 -3.09640 D18 -1.07486 0.00001 0.00131 0.00018 0.00149 -1.07337 D19 -0.95828 0.00001 0.00232 -0.00002 0.00230 -0.95598 D20 1.15751 0.00001 0.00234 0.00003 0.00237 1.15987 D21 -3.10269 0.00001 0.00238 0.00003 0.00241 -3.10028 D22 3.10913 -0.00000 0.00058 0.00011 0.00069 3.10982 D23 -1.08342 -0.00000 0.00057 0.00015 0.00071 -1.08271 D24 1.02296 -0.00000 0.00059 0.00006 0.00065 1.02361 D25 1.01811 0.00000 0.00051 -0.00007 0.00044 1.01855 D26 3.10873 0.00000 0.00050 -0.00003 0.00047 3.10920 D27 -1.06807 0.00000 0.00052 -0.00012 0.00040 -1.06766 D28 -1.04139 0.00000 0.00054 0.00007 0.00061 -1.04078 D29 1.04924 0.00000 0.00053 0.00011 0.00064 1.04988 D30 -3.12756 0.00000 0.00056 0.00002 0.00057 -3.12699 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012628 0.001800 NO RMS Displacement 0.003539 0.001200 NO Predicted change in Energy=-4.574243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023062 0.022997 0.018568 2 6 0 0.284119 -0.427636 1.358821 3 6 0 1.429888 -0.087241 2.142247 4 6 0 1.300804 -0.087788 3.672362 5 6 0 2.659338 -0.014920 4.365674 6 1 0 2.527226 0.015172 5.448206 7 1 0 3.275702 -0.883957 4.124609 8 1 0 3.207736 0.882466 4.070587 9 1 0 0.690028 0.773158 3.953231 10 1 0 0.758487 -0.981648 3.988129 11 1 0 2.019368 -0.999808 1.834855 12 1 0 1.994972 0.749566 1.726847 13 1 0 -0.443737 -1.105331 1.804765 14 1 0 -0.807202 0.746267 0.177848 15 1 0 0.848206 0.547231 -0.456652 16 1 0 -0.425204 -0.755833 -0.602722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437880 0.000000 3 C 2.549769 1.429129 0.000000 4 C 3.872352 2.549826 1.535550 0.000000 5 C 5.084163 3.853980 2.541732 1.526959 0.000000 6 H 5.979287 4.685155 3.484825 2.160633 1.090979 7 H 5.316184 4.099681 2.823393 2.176841 1.092357 8 H 5.224911 4.197329 2.796349 2.176319 1.092299 9 H 4.060684 2.887495 2.137133 1.092319 2.160869 10 H 4.160237 2.728592 2.158245 1.092155 2.165719 11 H 2.886220 1.888141 1.129051 2.173602 2.790092 12 H 2.708238 2.109091 1.091844 2.228914 2.826522 13 H 2.163683 1.089914 2.158905 2.750770 4.168492 14 H 1.112576 1.990911 3.091629 4.165449 5.489462 15 H 1.086976 2.136469 2.737734 4.202005 5.181799 16 H 1.092483 2.111517 3.379828 4.658511 5.894769 6 7 8 9 10 6 H 0.000000 7 H 1.766511 0.000000 8 H 1.764406 1.768555 0.000000 9 H 2.486924 3.075892 2.522811 0.000000 10 H 2.500782 2.522805 3.079048 1.756487 0.000000 11 H 3.787402 2.614340 3.154944 3.065627 2.495344 12 H 3.830293 3.171424 2.642267 2.580740 3.104737 13 H 4.832888 4.389181 4.734822 3.070838 2.495539 14 H 6.279298 5.908017 5.593898 4.061519 4.467137 15 H 6.161943 5.378568 5.116215 4.418499 4.701233 16 H 6.776800 6.005063 6.141831 4.933382 4.746370 11 12 13 14 15 11 H 0.000000 12 H 1.752876 0.000000 13 H 2.465548 3.064966 0.000000 14 H 3.712674 3.201810 2.491462 0.000000 15 H 3.002658 2.474608 3.084491 1.783978 0.000000 16 H 3.460814 3.681083 2.432794 1.735372 1.827808 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568829 -0.213180 -0.106034 2 6 0 -1.284384 0.362801 0.187133 3 6 0 -0.027993 -0.310407 0.083774 4 6 0 1.231967 0.522763 -0.192347 5 6 0 2.513021 -0.276934 0.033463 6 1 0 3.384445 0.335508 -0.202693 7 1 0 2.600435 -0.602405 1.072535 8 1 0 2.544758 -1.163573 -0.603704 9 1 0 1.181691 0.865331 -1.228340 10 1 0 1.221224 1.413114 0.440078 11 1 0 -0.012068 -0.631006 1.166234 12 1 0 -0.092917 -1.247601 -0.472621 13 1 0 -1.272214 1.393731 0.540612 14 1 0 -2.836153 0.296139 -1.058377 15 1 0 -2.559838 -1.285860 -0.281519 16 1 0 -3.342047 0.116369 0.591856 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7302314 1.9725339 1.8986663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2373970716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.568829 -0.213180 -0.106034 2 C 2 1.9255 1.100 -1.284384 0.362801 0.187133 3 C 3 1.9255 1.100 -0.027993 -0.310407 0.083774 4 C 4 1.9255 1.100 1.231967 0.522763 -0.192347 5 C 5 1.9255 1.100 2.513021 -0.276934 0.033463 6 H 6 1.4430 1.100 3.384445 0.335508 -0.202693 7 H 7 1.4430 1.100 2.600435 -0.602405 1.072535 8 H 8 1.4430 1.100 2.544758 -1.163573 -0.603704 9 H 9 1.4430 1.100 1.181691 0.865331 -1.228340 10 H 10 1.4430 1.100 1.221224 1.413114 0.440078 11 H 11 1.4430 1.100 -0.012068 -0.631006 1.166234 12 H 12 1.4430 1.100 -0.092917 -1.247601 -0.472621 13 H 13 1.4430 1.100 -1.272214 1.393731 0.540612 14 H 14 1.4430 1.100 -2.836153 0.296139 -1.058377 15 H 15 1.4430 1.100 -2.559838 -1.285860 -0.281519 16 H 16 1.4430 1.100 -3.342047 0.116369 0.591856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.79D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000623 -0.000006 0.000029 Ang= -0.07 deg. 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 938 500. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1086 700. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992188822 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045554 -0.000104687 -0.000153022 2 6 0.000147520 0.000015090 0.000116596 3 6 -0.000092123 0.000077557 0.000045483 4 6 0.000027680 0.000000051 0.000003269 5 6 0.000003572 0.000003755 -0.000004913 6 1 0.000006294 0.000018949 -0.000003659 7 1 -0.000006210 -0.000007345 0.000009648 8 1 0.000016509 -0.000005614 -0.000014401 9 1 0.000015254 0.000026899 -0.000021049 10 1 -0.000012676 0.000029965 0.000014916 11 1 -0.000028605 -0.000068947 -0.000033334 12 1 -0.000003217 -0.000015921 -0.000009787 13 1 -0.000019306 0.000027624 -0.000008442 14 1 -0.000021663 -0.000043201 -0.000031814 15 1 -0.000005296 -0.000039219 0.000058526 16 1 -0.000073289 0.000085044 0.000031982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153022 RMS 0.000050711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091085 RMS 0.000028738 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= 3.33D-07 DEPred=-4.57D-07 R=-7.27D-01 Trust test=-7.27D-01 RLast= 2.15D-02 DXMaxT set to 5.10D-01 ITU= -1 0 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00334 0.00380 0.00470 0.01996 Eigenvalues --- 0.02539 0.03619 0.04218 0.04443 0.04900 Eigenvalues --- 0.05485 0.05621 0.06990 0.08248 0.08803 Eigenvalues --- 0.12131 0.13838 0.14621 0.15932 0.15991 Eigenvalues --- 0.16002 0.16075 0.16321 0.16794 0.21401 Eigenvalues --- 0.22002 0.22683 0.27856 0.29516 0.31441 Eigenvalues --- 0.33278 0.33586 0.34128 0.34333 0.34424 Eigenvalues --- 0.34456 0.34458 0.34555 0.34631 0.34774 Eigenvalues --- 0.35340 0.41413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.39439383D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37237 0.62763 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126287 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71720 0.00008 -0.00003 0.00028 0.00025 2.71745 R2 2.10246 -0.00001 0.00027 -0.00016 0.00010 2.10257 R3 2.05409 -0.00004 -0.00004 -0.00002 -0.00007 2.05402 R4 2.06449 -0.00006 -0.00019 -0.00014 -0.00032 2.06417 R5 2.70066 -0.00007 -0.00001 -0.00024 -0.00026 2.70041 R6 2.05964 -0.00001 -0.00002 0.00002 0.00000 2.05964 R7 2.90177 -0.00001 0.00035 -0.00061 -0.00026 2.90151 R8 2.13360 0.00005 -0.00012 0.00048 0.00036 2.13396 R9 2.06329 -0.00001 -0.00009 0.00011 0.00003 2.06331 R10 2.88554 0.00000 -0.00003 0.00005 0.00002 2.88555 R11 2.06418 -0.00000 -0.00002 0.00002 0.00000 2.06418 R12 2.06387 -0.00000 -0.00001 0.00003 0.00001 2.06389 R13 2.06165 -0.00000 0.00001 -0.00002 -0.00001 2.06164 R14 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 R15 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 A1 1.77806 0.00001 -0.00093 0.00015 -0.00078 1.77728 A2 2.00516 -0.00008 -0.00010 -0.00020 -0.00029 2.00487 A3 1.96184 0.00009 0.00102 0.00006 0.00107 1.96291 A4 1.89184 0.00002 -0.00053 0.00024 -0.00029 1.89155 A5 1.81178 -0.00008 -0.00037 -0.00013 -0.00051 1.81127 A6 1.98960 0.00003 0.00058 -0.00006 0.00052 1.99012 A7 2.19183 0.00003 0.00006 0.00006 0.00013 2.19196 A8 2.04317 -0.00004 0.00002 -0.00016 -0.00014 2.04302 A9 2.04790 0.00001 -0.00007 0.00009 0.00002 2.04792 A10 2.07004 0.00006 -0.00034 0.00090 0.00055 2.07060 A11 1.64769 -0.00006 0.00035 -0.00150 -0.00115 1.64654 A12 1.97026 -0.00002 0.00006 0.00005 0.00012 1.97037 A13 1.89114 0.00001 -0.00041 0.00055 0.00014 1.89128 A14 2.00743 -0.00002 -0.00017 0.00044 0.00027 2.00770 A15 1.81900 0.00001 0.00077 -0.00115 -0.00039 1.81862 A16 1.95803 0.00000 -0.00005 0.00010 0.00005 1.95808 A17 1.87858 -0.00001 -0.00013 0.00003 -0.00010 1.87847 A18 1.90724 0.00000 0.00003 0.00001 0.00004 1.90728 A19 1.92103 0.00001 0.00006 -0.00003 0.00003 1.92106 A20 1.92791 -0.00000 0.00007 -0.00004 0.00002 1.92793 A21 1.86824 0.00000 0.00002 -0.00006 -0.00004 1.86821 A22 1.92209 -0.00000 -0.00004 -0.00001 -0.00005 1.92204 A23 1.94319 0.00000 -0.00000 0.00005 0.00005 1.94324 A24 1.94252 0.00000 0.00004 -0.00004 -0.00001 1.94252 A25 1.88520 -0.00000 0.00001 -0.00002 -0.00002 1.88518 A26 1.88199 -0.00000 -0.00002 0.00004 0.00002 1.88201 A27 1.88672 -0.00000 0.00001 -0.00001 0.00001 1.88672 D1 -1.88402 -0.00001 0.00437 -0.00236 0.00201 -1.88201 D2 1.28420 -0.00001 0.00374 -0.00167 0.00207 1.28627 D3 0.15693 -0.00002 0.00311 -0.00207 0.00104 0.15797 D4 -2.95804 -0.00002 0.00248 -0.00138 0.00109 -2.95694 D5 2.47028 0.00004 0.00490 -0.00230 0.00259 2.47287 D6 -0.64469 0.00004 0.00426 -0.00161 0.00265 -0.64204 D7 2.66692 0.00002 -0.00388 0.00614 0.00227 2.66919 D8 -1.63204 0.00002 -0.00426 0.00615 0.00189 -1.63015 D9 0.24343 -0.00000 -0.00323 0.00418 0.00095 0.24438 D10 -0.50136 0.00001 -0.00324 0.00545 0.00221 -0.49915 D11 1.48286 0.00001 -0.00362 0.00545 0.00183 1.48469 D12 -2.92486 -0.00001 -0.00260 0.00349 0.00089 -2.92396 D13 2.91836 -0.00002 -0.00088 0.00035 -0.00053 2.91783 D14 -1.24897 -0.00002 -0.00092 0.00039 -0.00053 -1.24951 D15 0.77406 -0.00002 -0.00095 0.00033 -0.00061 0.77344 D16 1.07093 0.00001 -0.00086 0.00140 0.00053 1.07146 D17 -3.09640 0.00002 -0.00090 0.00143 0.00053 -3.09587 D18 -1.07337 0.00001 -0.00093 0.00138 0.00045 -1.07292 D19 -0.95598 -0.00000 -0.00144 0.00220 0.00076 -0.95522 D20 1.15987 0.00000 -0.00149 0.00224 0.00075 1.16063 D21 -3.10028 -0.00000 -0.00151 0.00219 0.00067 -3.09961 D22 3.10982 -0.00000 -0.00043 0.00058 0.00015 3.10997 D23 -1.08271 -0.00000 -0.00045 0.00057 0.00013 -1.08258 D24 1.02361 -0.00000 -0.00041 0.00057 0.00016 1.02377 D25 1.01855 0.00000 -0.00028 0.00051 0.00023 1.01878 D26 3.10920 0.00000 -0.00030 0.00050 0.00021 3.10941 D27 -1.06766 0.00000 -0.00025 0.00049 0.00024 -1.06742 D28 -1.04078 0.00000 -0.00038 0.00063 0.00024 -1.04053 D29 1.04988 0.00000 -0.00040 0.00062 0.00022 1.05010 D30 -3.12699 0.00000 -0.00036 0.00061 0.00026 -3.12673 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-3.197671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023579 0.021996 0.018018 2 6 0 0.283910 -0.427289 1.359008 3 6 0 1.429130 -0.086319 2.142737 4 6 0 1.300745 -0.088031 3.672772 5 6 0 2.659525 -0.014908 4.365595 6 1 0 2.527788 0.014181 5.448194 7 1 0 3.276360 -0.883351 4.123587 8 1 0 3.207235 0.883078 4.071050 9 1 0 0.689614 0.772406 3.954423 10 1 0 0.758988 -0.982367 3.988177 11 1 0 2.018578 -0.998750 1.834182 12 1 0 1.994161 0.750601 1.727456 13 1 0 -0.444313 -1.104475 1.805135 14 1 0 -0.805249 0.747014 0.177212 15 1 0 0.849530 0.544695 -0.457409 16 1 0 -0.426790 -0.755787 -0.602763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438015 0.000000 3 C 2.549851 1.428993 0.000000 4 C 3.873047 2.550010 1.535413 0.000000 5 C 5.084388 3.853982 2.541667 1.526970 0.000000 6 H 5.979794 4.685224 3.484709 2.160603 1.090972 7 H 5.315632 4.099469 2.823346 2.176884 1.092358 8 H 5.225342 4.197388 2.796387 2.176324 1.092301 9 H 4.062266 2.887913 2.136937 1.092319 2.160898 10 H 4.160738 2.728798 2.158157 1.092162 2.165748 11 H 2.884510 1.887175 1.129240 2.173731 2.790486 12 H 2.708549 2.109062 1.091858 2.228988 2.826392 13 H 2.163712 1.089916 2.158797 2.750718 4.168564 14 H 1.112631 1.990451 3.090337 4.165507 5.488874 15 H 1.086941 2.136365 2.737677 4.202658 5.181757 16 H 1.092313 2.112239 3.380887 4.659450 5.895662 6 7 8 9 10 6 H 0.000000 7 H 1.766495 0.000000 8 H 1.764413 1.768562 0.000000 9 H 2.486995 3.075940 2.522750 0.000000 10 H 2.500682 2.522954 3.079069 1.756469 0.000000 11 H 3.787664 2.614710 3.155591 3.065707 2.495301 12 H 3.830269 3.171006 2.642259 2.581027 3.104785 13 H 4.832872 4.389478 4.734822 3.070490 2.495700 14 H 6.279285 5.906902 5.592898 4.062337 4.467779 15 H 6.162316 5.377206 5.116661 4.420598 4.701421 16 H 6.777644 6.005662 6.143008 4.934539 4.747014 11 12 13 14 15 11 H 0.000000 12 H 1.752774 0.000000 13 H 2.465330 3.064881 0.000000 14 H 3.710423 3.199994 2.491670 0.000000 15 H 3.000048 2.475119 3.084299 1.783808 0.000000 16 H 3.460861 3.682408 2.433077 1.734936 1.827943 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569089 -0.213436 -0.105140 2 6 0 -1.284353 0.362977 0.186555 3 6 0 -0.027993 -0.309916 0.082645 4 6 0 1.232316 0.522944 -0.192051 5 6 0 2.512997 -0.277336 0.033880 6 1 0 3.384719 0.335101 -0.201158 7 1 0 2.599687 -0.603777 1.072710 8 1 0 2.544894 -1.163399 -0.604082 9 1 0 1.182684 0.866281 -1.227820 10 1 0 1.221508 1.412866 0.440988 11 1 0 -0.013246 -0.631020 1.165170 12 1 0 -0.092825 -1.247079 -0.473841 13 1 0 -1.272182 1.394143 0.539353 14 1 0 -2.835592 0.294047 -1.058757 15 1 0 -2.559938 -1.286369 -0.278840 16 1 0 -3.342972 0.117807 0.590942 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7352979 1.9724085 1.8984133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2373579636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.569089 -0.213436 -0.105140 2 C 2 1.9255 1.100 -1.284353 0.362977 0.186555 3 C 3 1.9255 1.100 -0.027993 -0.309916 0.082645 4 C 4 1.9255 1.100 1.232316 0.522944 -0.192051 5 C 5 1.9255 1.100 2.512997 -0.277336 0.033880 6 H 6 1.4430 1.100 3.384719 0.335101 -0.201158 7 H 7 1.4430 1.100 2.599687 -0.603777 1.072710 8 H 8 1.4430 1.100 2.544894 -1.163399 -0.604082 9 H 9 1.4430 1.100 1.182684 0.866281 -1.227820 10 H 10 1.4430 1.100 1.221508 1.412866 0.440988 11 H 11 1.4430 1.100 -0.013246 -0.631020 1.165170 12 H 12 1.4430 1.100 -0.092825 -1.247079 -0.473841 13 H 13 1.4430 1.100 -1.272182 1.394143 0.539353 14 H 14 1.4430 1.100 -2.835592 0.294047 -1.058757 15 H 15 1.4430 1.100 -2.559938 -1.286369 -0.278840 16 H 16 1.4430 1.100 -3.342972 0.117807 0.590942 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.79D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000034 0.000030 0.000024 Ang= 0.01 deg. 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= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1099 743. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1188 246. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992189169 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032936 0.000001971 0.000000965 2 6 0.000024972 -0.000043169 0.000017096 3 6 -0.000021961 0.000029638 0.000011952 4 6 0.000012503 0.000019119 -0.000013731 5 6 -0.000005517 0.000005796 -0.000000994 6 1 0.000011219 0.000020410 0.000000345 7 1 -0.000008156 -0.000007731 0.000008303 8 1 0.000016554 -0.000007006 -0.000013975 9 1 0.000017597 0.000030768 -0.000006402 10 1 -0.000010105 0.000033378 0.000009596 11 1 -0.000029475 -0.000039744 -0.000021407 12 1 0.000001878 -0.000016726 -0.000007840 13 1 -0.000013847 0.000022692 -0.000000307 14 1 -0.000000575 -0.000003345 -0.000016972 15 1 -0.000000358 -0.000026973 0.000013328 16 1 -0.000027664 -0.000019080 0.000020044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043169 RMS 0.000018655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042182 RMS 0.000011949 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -3.47D-07 DEPred=-3.20D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.18D-03 DXMaxT set to 5.10D-01 ITU= 0 -1 0 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00372 0.00385 0.00494 0.01727 Eigenvalues --- 0.02510 0.03619 0.04127 0.04455 0.04895 Eigenvalues --- 0.05486 0.05621 0.07007 0.08251 0.08346 Eigenvalues --- 0.12119 0.13489 0.14967 0.15908 0.15988 Eigenvalues --- 0.16005 0.16043 0.16299 0.16519 0.20645 Eigenvalues --- 0.21980 0.23301 0.27933 0.29519 0.31141 Eigenvalues --- 0.33432 0.33621 0.34138 0.34341 0.34450 Eigenvalues --- 0.34458 0.34480 0.34631 0.34685 0.34870 Eigenvalues --- 0.35336 0.41545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.27396917D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57744 -0.91939 0.52090 -0.27253 0.09357 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109989 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71745 -0.00002 0.00021 -0.00020 0.00001 2.71746 R2 2.10257 0.00000 -0.00007 -0.00003 -0.00010 2.10247 R3 2.05402 -0.00001 -0.00004 -0.00003 -0.00007 2.05395 R4 2.06417 0.00000 -0.00010 0.00018 0.00008 2.06425 R5 2.70041 -0.00003 -0.00009 -0.00010 -0.00018 2.70022 R6 2.05964 -0.00001 0.00000 -0.00001 -0.00001 2.05963 R7 2.90151 -0.00000 -0.00001 -0.00007 -0.00007 2.90144 R8 2.13396 0.00002 0.00002 0.00019 0.00020 2.13416 R9 2.06331 -0.00000 -0.00001 0.00001 -0.00001 2.06330 R10 2.88555 0.00000 -0.00000 0.00001 0.00000 2.88556 R11 2.06418 0.00000 -0.00003 0.00004 0.00001 2.06419 R12 2.06389 -0.00001 0.00003 -0.00005 -0.00002 2.06387 R13 2.06164 0.00000 -0.00001 0.00002 0.00001 2.06164 R14 2.06426 0.00000 0.00000 -0.00000 -0.00000 2.06426 R15 2.06415 -0.00000 0.00001 -0.00001 -0.00001 2.06414 A1 1.77728 0.00001 0.00028 0.00026 0.00053 1.77782 A2 2.00487 -0.00001 -0.00000 -0.00005 -0.00005 2.00482 A3 1.96291 -0.00001 -0.00002 -0.00034 -0.00036 1.96255 A4 1.89155 0.00000 0.00020 0.00020 0.00040 1.89195 A5 1.81127 -0.00001 -0.00042 -0.00001 -0.00043 1.81085 A6 1.99012 0.00002 -0.00004 0.00002 -0.00002 1.99010 A7 2.19196 -0.00003 0.00008 -0.00002 0.00006 2.19201 A8 2.04302 0.00000 -0.00001 -0.00015 -0.00016 2.04286 A9 2.04792 0.00003 -0.00008 0.00017 0.00009 2.04801 A10 2.07060 0.00003 -0.00000 0.00033 0.00033 2.07093 A11 1.64654 -0.00004 -0.00010 -0.00074 -0.00084 1.64570 A12 1.97037 -0.00001 0.00007 0.00007 0.00014 1.97051 A13 1.89128 0.00002 -0.00023 0.00038 0.00015 1.89143 A14 2.00770 -0.00002 -0.00001 0.00010 0.00009 2.00779 A15 1.81862 0.00001 0.00026 -0.00040 -0.00014 1.81848 A16 1.95808 0.00001 -0.00007 0.00015 0.00008 1.95816 A17 1.87847 -0.00000 -0.00023 0.00023 0.00001 1.87848 A18 1.90728 -0.00000 0.00013 -0.00015 -0.00003 1.90725 A19 1.92106 -0.00000 0.00008 -0.00010 -0.00002 1.92103 A20 1.92793 -0.00000 0.00007 -0.00009 -0.00002 1.92790 A21 1.86821 0.00000 0.00003 -0.00004 -0.00001 1.86819 A22 1.92204 0.00001 -0.00009 0.00013 0.00004 1.92208 A23 1.94324 -0.00000 0.00004 -0.00005 -0.00001 1.94323 A24 1.94252 0.00000 0.00003 -0.00004 -0.00000 1.94251 A25 1.88518 -0.00000 0.00000 -0.00003 -0.00002 1.88515 A26 1.88201 -0.00000 0.00001 -0.00001 -0.00000 1.88201 A27 1.88672 -0.00000 0.00001 -0.00001 -0.00000 1.88672 D1 -1.88201 -0.00001 -0.00199 -0.00023 -0.00222 -1.88423 D2 1.28627 -0.00001 -0.00160 -0.00018 -0.00177 1.28449 D3 0.15797 -0.00000 -0.00157 0.00014 -0.00143 0.15654 D4 -2.95694 -0.00000 -0.00118 0.00020 -0.00098 -2.95793 D5 2.47287 0.00000 -0.00164 -0.00022 -0.00187 2.47100 D6 -0.64204 0.00000 -0.00125 -0.00017 -0.00143 -0.64347 D7 2.66919 -0.00001 0.00081 0.00017 0.00099 2.67017 D8 -1.63015 0.00001 0.00047 0.00027 0.00074 -1.62941 D9 0.24438 -0.00001 0.00074 -0.00051 0.00023 0.24460 D10 -0.49915 -0.00001 0.00042 0.00012 0.00054 -0.49862 D11 1.48469 0.00001 0.00008 0.00021 0.00030 1.48499 D12 -2.92396 -0.00001 0.00034 -0.00057 -0.00022 -2.92419 D13 2.91783 -0.00001 -0.00009 -0.00106 -0.00116 2.91667 D14 -1.24951 -0.00001 -0.00020 -0.00094 -0.00113 -1.25064 D15 0.77344 -0.00001 -0.00022 -0.00094 -0.00116 0.77228 D16 1.07146 0.00001 0.00018 -0.00056 -0.00038 1.07108 D17 -3.09587 0.00001 0.00008 -0.00044 -0.00036 -3.09623 D18 -1.07292 0.00001 0.00005 -0.00044 -0.00038 -1.07331 D19 -0.95522 -0.00001 0.00002 -0.00038 -0.00036 -0.95558 D20 1.16063 -0.00001 -0.00008 -0.00025 -0.00033 1.16029 D21 -3.09961 -0.00001 -0.00011 -0.00025 -0.00036 -3.09997 D22 3.10997 0.00000 -0.00020 0.00020 0.00000 3.10997 D23 -1.08258 -0.00000 -0.00023 0.00022 -0.00001 -1.08259 D24 1.02377 -0.00000 -0.00017 0.00015 -0.00002 1.02375 D25 1.01878 -0.00000 0.00009 -0.00013 -0.00004 1.01874 D26 3.10941 -0.00000 0.00006 -0.00011 -0.00005 3.10936 D27 -1.06742 -0.00000 0.00012 -0.00018 -0.00006 -1.06748 D28 -1.04053 0.00000 -0.00003 0.00004 0.00000 -1.04053 D29 1.05010 0.00000 -0.00006 0.00006 -0.00001 1.05009 D30 -3.12673 0.00000 -0.00000 -0.00001 -0.00002 -3.12675 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-6.257519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023709 0.021853 0.017920 2 6 0 0.283761 -0.426744 1.359201 3 6 0 1.428703 -0.085423 2.143005 4 6 0 1.300779 -0.087531 3.673040 5 6 0 2.659761 -0.015474 4.365585 6 1 0 2.528327 0.013356 5.448230 7 1 0 3.275986 -0.884235 4.123167 8 1 0 3.207969 0.882250 4.071183 9 1 0 0.690248 0.773190 3.955147 10 1 0 0.758557 -0.981624 3.988298 11 1 0 2.017876 -0.997954 1.833826 12 1 0 1.993818 0.751426 1.727705 13 1 0 -0.444419 -1.104039 1.805216 14 1 0 -0.806749 0.745234 0.175691 15 1 0 0.849272 0.545517 -0.457034 16 1 0 -0.424805 -0.757107 -0.602804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438019 0.000000 3 C 2.549805 1.428895 0.000000 4 C 3.873341 2.550145 1.535375 0.000000 5 C 5.084521 3.853941 2.541703 1.526972 0.000000 6 H 5.980088 4.685289 3.484744 2.160638 1.090975 7 H 5.315200 4.099051 2.823401 2.176877 1.092358 8 H 5.225776 4.197536 2.796435 2.176320 1.092298 9 H 4.063316 2.888600 2.136911 1.092325 2.160887 10 H 4.160633 2.728640 2.158096 1.092151 2.165725 11 H 2.883439 1.886453 1.129349 2.173892 2.790535 12 H 2.708684 2.109070 1.091854 2.229009 2.826664 13 H 2.163608 1.089910 2.158765 2.750958 4.168501 14 H 1.112579 1.990839 3.091531 4.167328 5.490955 15 H 1.086904 2.136306 2.737522 4.202632 5.181721 16 H 1.092356 2.112030 3.380254 4.659272 5.894867 6 7 8 9 10 6 H 0.000000 7 H 1.766482 0.000000 8 H 1.764412 1.768559 0.000000 9 H 2.487003 3.075928 2.522752 0.000000 10 H 2.500695 2.522919 3.079045 1.756455 0.000000 11 H 3.787774 2.614738 3.155512 3.065869 2.495576 12 H 3.830504 3.171369 2.642569 2.580943 3.104773 13 H 4.832944 4.388921 4.734965 3.071426 2.495593 14 H 6.281565 5.908169 5.595677 4.065227 4.468579 15 H 6.162351 5.376929 5.116795 4.420912 4.701209 16 H 6.777140 6.003900 6.142532 4.935592 4.746469 11 12 13 14 15 11 H 0.000000 12 H 1.752761 0.000000 13 H 2.464745 3.064924 0.000000 14 H 3.710340 3.201868 2.491274 0.000000 15 H 2.999328 2.474968 3.084225 1.783994 0.000000 16 H 3.458592 3.681940 2.432963 1.734637 1.827936 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569175 -0.213465 -0.104781 2 6 0 -1.284298 0.362947 0.186321 3 6 0 -0.028020 -0.309777 0.081668 4 6 0 1.232515 0.522934 -0.192229 5 6 0 2.513038 -0.277395 0.034439 6 1 0 3.384948 0.334986 -0.200058 7 1 0 2.599098 -0.603850 1.073316 8 1 0 2.545269 -1.163451 -0.603511 9 1 0 1.183549 0.866324 -1.228018 10 1 0 1.221387 1.412828 0.440825 11 1 0 -0.013917 -0.631359 1.164172 12 1 0 -0.092862 -1.246767 -0.475099 13 1 0 -1.272177 1.393919 0.539669 14 1 0 -2.837778 0.295602 -1.056903 15 1 0 -2.559816 -1.286110 -0.280013 16 1 0 -3.342066 0.116418 0.593113 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7394671 1.9722828 1.8982843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2372074438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.569175 -0.213465 -0.104781 2 C 2 1.9255 1.100 -1.284298 0.362947 0.186321 3 C 3 1.9255 1.100 -0.028020 -0.309777 0.081668 4 C 4 1.9255 1.100 1.232515 0.522934 -0.192229 5 C 5 1.9255 1.100 2.513038 -0.277395 0.034439 6 H 6 1.4430 1.100 3.384948 0.334986 -0.200058 7 H 7 1.4430 1.100 2.599098 -0.603850 1.073316 8 H 8 1.4430 1.100 2.545269 -1.163451 -0.603511 9 H 9 1.4430 1.100 1.183549 0.866324 -1.228018 10 H 10 1.4430 1.100 1.221387 1.412828 0.440825 11 H 11 1.4430 1.100 -0.013917 -0.631359 1.164172 12 H 12 1.4430 1.100 -0.092862 -1.246767 -0.475099 13 H 13 1.4430 1.100 -1.272177 1.393919 0.539669 14 H 14 1.4430 1.100 -2.837778 0.295602 -1.056903 15 H 15 1.4430 1.100 -2.559816 -1.286110 -0.280013 16 H 16 1.4430 1.100 -3.342066 0.116418 0.593113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.80D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000153 0.000001 0.000007 Ang= -0.02 deg. 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 3.22D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 839 762. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 738 440. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992189049 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007554 -0.000008229 -0.000015795 2 6 -0.000020974 -0.000035572 0.000022493 3 6 0.000001628 0.000029495 0.000020118 4 6 0.000014033 0.000009240 -0.000017175 5 6 -0.000001280 0.000004734 -0.000002682 6 1 0.000007558 0.000021217 -0.000003362 7 1 -0.000006560 -0.000008020 0.000008841 8 1 0.000018556 -0.000005246 -0.000013735 9 1 0.000016398 0.000029821 -0.000016099 10 1 -0.000015264 0.000028197 0.000014384 11 1 -0.000021272 -0.000034878 -0.000005056 12 1 -0.000001644 -0.000013849 -0.000009117 13 1 -0.000007459 0.000018413 0.000012920 14 1 0.000016034 0.000004107 -0.000003176 15 1 0.000004181 -0.000018169 -0.000005697 16 1 -0.000011490 -0.000021260 0.000013139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035572 RMS 0.000016036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033600 RMS 0.000007946 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= 1.21D-07 DEPred=-6.26D-08 R=-1.93D+00 Trust test=-1.93D+00 RLast= 5.02D-03 DXMaxT set to 2.55D-01 ITU= -1 0 -1 0 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00282 0.00383 0.00470 0.01555 Eigenvalues --- 0.02521 0.03651 0.04182 0.04506 0.04871 Eigenvalues --- 0.05489 0.05620 0.07267 0.07518 0.08288 Eigenvalues --- 0.12102 0.13376 0.14914 0.15899 0.15996 Eigenvalues --- 0.16002 0.16080 0.16231 0.16901 0.19898 Eigenvalues --- 0.21951 0.23499 0.28723 0.29515 0.31170 Eigenvalues --- 0.33392 0.33736 0.34113 0.34359 0.34452 Eigenvalues --- 0.34459 0.34498 0.34629 0.34882 0.35197 Eigenvalues --- 0.35228 0.41057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.09664107D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25690 -1.08135 -0.14615 -0.30133 0.27194 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00122746 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71746 0.00001 -0.00009 0.00018 0.00009 2.71756 R2 2.10247 -0.00000 0.00000 -0.00004 -0.00004 2.10243 R3 2.05395 0.00000 -0.00009 0.00008 -0.00001 2.05394 R4 2.06425 0.00000 -0.00003 0.00003 0.00001 2.06426 R5 2.70022 -0.00001 -0.00024 0.00012 -0.00012 2.70010 R6 2.05963 -0.00001 -0.00006 0.00003 -0.00003 2.05961 R7 2.90144 -0.00002 0.00004 -0.00022 -0.00018 2.90126 R8 2.13416 0.00001 0.00017 0.00005 0.00022 2.13438 R9 2.06330 -0.00000 -0.00005 0.00003 -0.00002 2.06329 R10 2.88556 0.00000 0.00001 0.00001 0.00002 2.88558 R11 2.06419 -0.00000 0.00001 -0.00001 0.00001 2.06420 R12 2.06387 0.00000 -0.00003 0.00004 0.00001 2.06387 R13 2.06164 -0.00000 0.00002 -0.00002 -0.00000 2.06164 R14 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R15 2.06414 0.00000 -0.00001 0.00002 0.00001 2.06415 A1 1.77782 -0.00001 0.00011 -0.00007 0.00004 1.77786 A2 2.00482 0.00000 -0.00019 0.00016 -0.00004 2.00478 A3 1.96255 -0.00001 -0.00002 -0.00005 -0.00007 1.96249 A4 1.89195 -0.00000 0.00005 -0.00005 -0.00000 1.89195 A5 1.81085 0.00001 -0.00034 0.00028 -0.00007 1.81078 A6 1.99010 0.00001 0.00034 -0.00023 0.00012 1.99022 A7 2.19201 -0.00003 -0.00012 -0.00005 -0.00017 2.19184 A8 2.04286 0.00002 -0.00011 0.00015 0.00004 2.04290 A9 2.04801 0.00001 0.00022 -0.00010 0.00012 2.04813 A10 2.07093 0.00002 0.00038 -0.00000 0.00038 2.07131 A11 1.64570 -0.00002 -0.00105 0.00010 -0.00094 1.64476 A12 1.97051 -0.00001 0.00013 -0.00007 0.00006 1.97058 A13 1.89143 0.00001 0.00016 0.00003 0.00020 1.89163 A14 2.00779 -0.00001 -0.00006 0.00012 0.00007 2.00786 A15 1.81848 0.00001 0.00022 -0.00023 -0.00001 1.81846 A16 1.95816 0.00001 0.00011 0.00001 0.00012 1.95828 A17 1.87848 -0.00001 -0.00006 -0.00013 -0.00019 1.87829 A18 1.90725 0.00000 0.00002 0.00006 0.00008 1.90733 A19 1.92103 0.00000 -0.00002 0.00001 -0.00000 1.92103 A20 1.92790 -0.00000 -0.00005 0.00006 0.00001 1.92791 A21 1.86819 0.00000 0.00000 -0.00002 -0.00002 1.86817 A22 1.92208 0.00000 0.00010 -0.00009 0.00001 1.92209 A23 1.94323 0.00000 -0.00004 0.00005 0.00001 1.94324 A24 1.94251 0.00000 0.00000 0.00004 0.00005 1.94256 A25 1.88515 -0.00000 -0.00005 0.00000 -0.00004 1.88511 A26 1.88201 -0.00000 -0.00002 -0.00001 -0.00002 1.88198 A27 1.88672 -0.00000 -0.00001 0.00000 -0.00000 1.88672 D1 -1.88423 0.00000 -0.00092 0.00008 -0.00084 -1.88507 D2 1.28449 0.00000 -0.00062 0.00014 -0.00048 1.28401 D3 0.15654 -0.00001 -0.00088 0.00004 -0.00084 0.15570 D4 -2.95793 -0.00001 -0.00058 0.00011 -0.00047 -2.95840 D5 2.47100 -0.00000 -0.00058 -0.00019 -0.00077 2.47023 D6 -0.64347 -0.00000 -0.00028 -0.00012 -0.00040 -0.64387 D7 2.67017 -0.00000 0.00080 0.00001 0.00081 2.67098 D8 -1.62941 0.00000 0.00045 0.00012 0.00057 -1.62884 D9 0.24460 -0.00000 0.00023 -0.00010 0.00013 0.24473 D10 -0.49862 -0.00000 0.00050 -0.00005 0.00044 -0.49817 D11 1.48499 0.00000 0.00015 0.00005 0.00020 1.48519 D12 -2.92419 -0.00000 -0.00007 -0.00017 -0.00024 -2.92442 D13 2.91667 -0.00001 -0.00215 0.00005 -0.00210 2.91457 D14 -1.25064 -0.00001 -0.00215 -0.00001 -0.00216 -1.25280 D15 0.77228 -0.00001 -0.00217 -0.00008 -0.00225 0.77003 D16 1.07108 0.00000 -0.00115 -0.00010 -0.00125 1.06984 D17 -3.09623 0.00001 -0.00114 -0.00016 -0.00130 -3.09753 D18 -1.07331 0.00000 -0.00116 -0.00023 -0.00140 -1.07470 D19 -0.95558 -0.00001 -0.00149 0.00009 -0.00140 -0.95698 D20 1.16029 -0.00000 -0.00149 0.00003 -0.00146 1.15883 D21 -3.09997 -0.00001 -0.00151 -0.00004 -0.00155 -3.10152 D22 3.10997 -0.00000 -0.00018 -0.00022 -0.00040 3.10957 D23 -1.08259 -0.00001 -0.00020 -0.00024 -0.00044 -1.08303 D24 1.02375 -0.00000 -0.00023 -0.00017 -0.00041 1.02334 D25 1.01874 0.00000 -0.00017 -0.00007 -0.00023 1.01850 D26 3.10936 0.00000 -0.00018 -0.00009 -0.00028 3.10908 D27 -1.06748 0.00000 -0.00021 -0.00003 -0.00024 -1.06772 D28 -1.04053 0.00000 -0.00012 -0.00009 -0.00021 -1.04074 D29 1.05009 0.00000 -0.00014 -0.00011 -0.00025 1.04984 D30 -3.12675 0.00000 -0.00017 -0.00004 -0.00021 -3.12696 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003112 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-5.226662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023854 0.021419 0.017805 2 6 0 0.283726 -0.426668 1.359344 3 6 0 1.428177 -0.084237 2.143266 4 6 0 1.300759 -0.086808 3.673246 5 6 0 2.659955 -0.016252 4.365547 6 1 0 2.528763 0.012691 5.448217 7 1 0 3.275186 -0.885697 4.123030 8 1 0 3.209130 0.880869 4.071095 9 1 0 0.691131 0.774450 3.955680 10 1 0 0.757702 -0.980428 3.988414 11 1 0 2.017595 -0.996520 1.833399 12 1 0 1.992731 0.752964 1.727936 13 1 0 -0.443941 -1.104619 1.805168 14 1 0 -0.807757 0.743587 0.174921 15 1 0 0.848966 0.546237 -0.456648 16 1 0 -0.423186 -0.758293 -0.603046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438069 0.000000 3 C 2.549681 1.428832 0.000000 4 C 3.873558 2.550295 1.535278 0.000000 5 C 5.084615 3.853850 2.541738 1.526981 0.000000 6 H 5.980302 4.685308 3.484736 2.160651 1.090974 7 H 5.314780 4.098475 2.823693 2.176899 1.092363 8 H 5.226260 4.197765 2.796381 2.176364 1.092301 9 H 4.064379 2.889572 2.136685 1.092328 2.160896 10 H 4.160285 2.728244 2.158070 1.092154 2.165741 11 H 2.882288 1.885673 1.129466 2.174044 2.790220 12 H 2.708539 2.109050 1.091846 2.228962 2.827344 13 H 2.163668 1.089897 2.158776 2.751297 4.168244 14 H 1.112560 1.990902 3.091776 4.168174 5.492152 15 H 1.086899 2.136322 2.737251 4.202486 5.181665 16 H 1.092360 2.112031 3.379960 4.659351 5.894345 6 7 8 9 10 6 H 0.000000 7 H 1.766456 0.000000 8 H 1.764398 1.768563 0.000000 9 H 2.486933 3.075944 2.522887 0.000000 10 H 2.500793 2.522860 3.079085 1.756446 0.000000 11 H 3.787705 2.614618 3.154620 3.065929 2.496334 12 H 3.830904 3.172755 2.643175 2.580207 3.104788 13 H 4.832924 4.387747 4.735136 3.073108 2.495183 14 H 6.282852 5.908685 5.597713 4.067156 4.468291 15 H 6.162291 5.376842 5.116914 4.421045 4.700811 16 H 6.776888 6.002498 6.142325 4.936901 4.746088 11 12 13 14 15 11 H 0.000000 12 H 1.752837 0.000000 13 H 2.464071 3.064955 0.000000 14 H 3.709601 3.202293 2.491171 0.000000 15 H 2.998352 2.474540 3.084274 1.783972 0.000000 16 H 3.456940 3.681580 2.433078 1.734581 1.828005 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569245 -0.213454 -0.104264 2 6 0 -1.284221 0.362994 0.186362 3 6 0 -0.028082 -0.309651 0.080416 4 6 0 1.232670 0.522794 -0.192754 5 6 0 2.513051 -0.277378 0.035329 6 1 0 3.385118 0.334800 -0.199109 7 1 0 2.598502 -0.602993 1.074526 8 1 0 2.545705 -1.163952 -0.601885 9 1 0 1.184463 0.865575 -1.228784 10 1 0 1.221061 1.413077 0.439750 11 1 0 -0.014464 -0.631998 1.162820 12 1 0 -0.093234 -1.246236 -0.476980 13 1 0 -1.272005 1.393625 0.540657 14 1 0 -2.838991 0.296787 -1.055411 15 1 0 -2.559679 -1.285853 -0.280949 16 1 0 -3.341523 0.115334 0.594834 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7430566 1.9721968 1.8982362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2378386223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.569245 -0.213454 -0.104264 2 C 2 1.9255 1.100 -1.284221 0.362994 0.186362 3 C 3 1.9255 1.100 -0.028082 -0.309651 0.080416 4 C 4 1.9255 1.100 1.232670 0.522794 -0.192754 5 C 5 1.9255 1.100 2.513051 -0.277378 0.035329 6 H 6 1.4430 1.100 3.385118 0.334800 -0.199109 7 H 7 1.4430 1.100 2.598502 -0.602993 1.074526 8 H 8 1.4430 1.100 2.545705 -1.163952 -0.601885 9 H 9 1.4430 1.100 1.184463 0.865575 -1.228784 10 H 10 1.4430 1.100 1.221061 1.413077 0.439750 11 H 11 1.4430 1.100 -0.014464 -0.631998 1.162820 12 H 12 1.4430 1.100 -0.093234 -1.246236 -0.476980 13 H 13 1.4430 1.100 -1.272005 1.393625 0.540657 14 H 14 1.4430 1.100 -2.838991 0.296787 -1.055411 15 H 15 1.4430 1.100 -2.559679 -1.285853 -0.280949 16 H 16 1.4430 1.100 -3.341523 0.115334 0.594834 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.80D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000026 0.000007 0.000010 Ang= -0.00 deg. 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 2.89D-15 for 800. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 839 762. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1135 238. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992189041 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017121 -0.000005803 0.000008712 2 6 -0.000021613 -0.000008031 -0.000004890 3 6 -0.000000505 0.000012054 0.000007935 4 6 0.000013280 0.000010391 -0.000010175 5 6 0.000002500 0.000003516 0.000000497 6 1 0.000005455 0.000021205 -0.000002820 7 1 -0.000008799 -0.000006134 0.000006969 8 1 0.000015402 -0.000005886 -0.000014834 9 1 0.000013496 0.000028625 -0.000010303 10 1 -0.000011661 0.000026546 0.000014575 11 1 -0.000011183 -0.000026291 0.000007916 12 1 0.000006655 -0.000018044 -0.000010500 13 1 -0.000007757 0.000013720 0.000017799 14 1 0.000016975 0.000004215 -0.000002630 15 1 0.000006169 -0.000029791 -0.000014352 16 1 -0.000001292 -0.000020292 0.000006100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029791 RMS 0.000013460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011376 RMS 0.000003536 Search for a local minimum. Step number 17 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 8 9 10 11 12 13 14 15 16 17 DE= 7.80D-09 DEPred=-5.23D-08 R=-1.49D-01 Trust test=-1.49D-01 RLast= 5.65D-03 DXMaxT set to 1.28D-01 ITU= -1 -1 0 -1 0 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00213 0.00381 0.00476 0.01489 Eigenvalues --- 0.02517 0.03620 0.04285 0.04551 0.04854 Eigenvalues --- 0.05489 0.05620 0.06683 0.07943 0.08278 Eigenvalues --- 0.12016 0.13421 0.14940 0.15914 0.15986 Eigenvalues --- 0.16005 0.16086 0.16324 0.17325 0.19376 Eigenvalues --- 0.22030 0.22218 0.28611 0.29521 0.31093 Eigenvalues --- 0.33438 0.33716 0.34100 0.34362 0.34452 Eigenvalues --- 0.34459 0.34506 0.34631 0.34862 0.34985 Eigenvalues --- 0.35286 0.41926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.12629229D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65994 -0.95254 0.21431 0.07830 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060798 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71756 -0.00000 0.00004 -0.00003 0.00001 2.71757 R2 2.10243 -0.00000 -0.00000 -0.00001 -0.00002 2.10242 R3 2.05394 0.00000 0.00002 -0.00001 0.00001 2.05395 R4 2.06426 0.00000 0.00001 -0.00000 0.00000 2.06426 R5 2.70010 0.00001 -0.00000 -0.00001 -0.00001 2.70009 R6 2.05961 -0.00000 -0.00001 0.00000 -0.00001 2.05959 R7 2.90126 -0.00000 -0.00008 0.00003 -0.00005 2.90121 R8 2.13438 0.00001 0.00006 0.00004 0.00010 2.13448 R9 2.06329 -0.00000 -0.00001 -0.00001 -0.00002 2.06327 R10 2.88558 -0.00000 0.00001 -0.00001 -0.00000 2.88558 R11 2.06420 0.00000 0.00000 0.00001 0.00001 2.06421 R12 2.06387 0.00000 0.00001 -0.00000 0.00001 2.06388 R13 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R14 2.06427 -0.00000 0.00001 -0.00001 0.00000 2.06427 R15 2.06415 -0.00000 0.00001 -0.00001 -0.00000 2.06415 A1 1.77786 -0.00000 -0.00007 0.00006 -0.00000 1.77786 A2 2.00478 0.00001 0.00001 -0.00003 -0.00001 2.00477 A3 1.96249 -0.00000 -0.00002 0.00000 -0.00002 1.96247 A4 1.89195 -0.00000 -0.00010 0.00008 -0.00002 1.89193 A5 1.81078 0.00001 0.00012 0.00001 0.00013 1.81091 A6 1.99022 -0.00001 0.00004 -0.00010 -0.00006 1.99016 A7 2.19184 -0.00001 -0.00014 0.00008 -0.00006 2.19178 A8 2.04290 0.00001 0.00008 -0.00002 0.00007 2.04297 A9 2.04813 -0.00000 0.00005 -0.00006 -0.00001 2.04812 A10 2.07131 0.00000 0.00011 0.00002 0.00013 2.07144 A11 1.64476 -0.00000 -0.00029 -0.00005 -0.00034 1.64442 A12 1.97058 -0.00000 -0.00001 0.00005 0.00004 1.97061 A13 1.89163 0.00000 0.00007 -0.00006 0.00002 1.89165 A14 2.00786 -0.00000 -0.00000 0.00002 0.00002 2.00788 A15 1.81846 0.00000 0.00006 -0.00002 0.00004 1.81851 A16 1.95828 0.00001 0.00006 0.00004 0.00010 1.95838 A17 1.87829 -0.00000 -0.00012 0.00002 -0.00010 1.87819 A18 1.90733 0.00000 0.00006 0.00000 0.00006 1.90739 A19 1.92103 -0.00000 0.00000 -0.00002 -0.00002 1.92101 A20 1.92791 -0.00000 0.00001 -0.00003 -0.00002 1.92789 A21 1.86817 0.00000 -0.00001 -0.00002 -0.00003 1.86814 A22 1.92209 -0.00000 -0.00000 0.00000 -0.00000 1.92209 A23 1.94324 -0.00000 0.00001 -0.00001 -0.00000 1.94324 A24 1.94256 0.00000 0.00003 -0.00002 0.00001 1.94257 A25 1.88511 0.00000 -0.00002 0.00002 -0.00000 1.88511 A26 1.88198 -0.00000 -0.00002 0.00001 -0.00001 1.88198 A27 1.88672 0.00000 -0.00000 0.00001 0.00001 1.88673 D1 -1.88507 0.00000 -0.00007 0.00000 -0.00006 -1.88513 D2 1.28401 0.00000 0.00004 0.00006 0.00010 1.28411 D3 0.15570 0.00000 -0.00022 0.00012 -0.00009 0.15561 D4 -2.95840 0.00000 -0.00011 0.00018 0.00007 -2.95833 D5 2.47023 -0.00001 -0.00016 -0.00005 -0.00021 2.47003 D6 -0.64387 -0.00001 -0.00006 0.00001 -0.00005 -0.64392 D7 2.67098 -0.00000 0.00007 -0.00000 0.00007 2.67105 D8 -1.62884 -0.00000 0.00001 -0.00009 -0.00008 -1.62892 D9 0.24473 -0.00000 -0.00006 -0.00013 -0.00019 0.24454 D10 -0.49817 -0.00000 -0.00004 -0.00006 -0.00009 -0.49827 D11 1.48519 -0.00000 -0.00010 -0.00015 -0.00024 1.48495 D12 -2.92442 -0.00000 -0.00016 -0.00018 -0.00035 -2.92477 D13 2.91457 -0.00000 -0.00101 -0.00009 -0.00109 2.91348 D14 -1.25280 -0.00000 -0.00105 -0.00007 -0.00112 -1.25392 D15 0.77003 -0.00000 -0.00110 -0.00008 -0.00117 0.76886 D16 1.06984 0.00000 -0.00075 0.00000 -0.00075 1.06909 D17 -3.09753 0.00000 -0.00080 0.00002 -0.00077 -3.09831 D18 -1.07470 -0.00000 -0.00084 0.00001 -0.00083 -1.07553 D19 -0.95698 -0.00000 -0.00088 0.00005 -0.00083 -0.95781 D20 1.15883 -0.00000 -0.00092 0.00007 -0.00085 1.15798 D21 -3.10152 -0.00000 -0.00097 0.00006 -0.00091 -3.10243 D22 3.10957 -0.00000 -0.00028 -0.00003 -0.00030 3.10927 D23 -1.08303 -0.00000 -0.00030 -0.00001 -0.00031 -1.08335 D24 1.02334 -0.00000 -0.00027 -0.00002 -0.00030 1.02305 D25 1.01850 -0.00000 -0.00016 -0.00007 -0.00023 1.01827 D26 3.10908 -0.00000 -0.00018 -0.00006 -0.00024 3.10884 D27 -1.06772 -0.00000 -0.00016 -0.00007 -0.00023 -1.06795 D28 -1.04074 0.00000 -0.00016 -0.00001 -0.00017 -1.04091 D29 1.04984 0.00000 -0.00018 -0.00000 -0.00018 1.04966 D30 -3.12696 0.00000 -0.00016 -0.00001 -0.00017 -3.12713 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.012496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 -DE/DX = 0.0 ! ! R2 R(1,14) 1.1126 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4288 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1295 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.527 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(5,6) 1.091 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,14) 101.864 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.8654 -DE/DX = 0.0 ! ! A3 A(2,1,16) 112.4423 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4007 -DE/DX = 0.0 ! ! A5 A(14,1,16) 103.7501 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5832 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.0496 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.3495 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6773 -DE/DX = 0.0 ! ! A11 A(2,3,11) 94.2378 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.9057 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.3825 -DE/DX = 0.0 ! ! A14 A(4,3,12) 115.0416 -DE/DX = 0.0 ! ! A15 A(11,3,12) 104.1902 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.2014 -DE/DX = 0.0 ! ! A17 A(3,4,9) 107.6179 -DE/DX = 0.0 ! ! A18 A(3,4,10) 109.2819 -DE/DX = 0.0 ! ! A19 A(5,4,9) 110.0669 -DE/DX = 0.0 ! ! A20 A(5,4,10) 110.4611 -DE/DX = 0.0 ! ! A21 A(9,4,10) 107.0384 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.1278 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.3395 -DE/DX = 0.0 ! ! A24 A(4,5,8) 111.3003 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.0089 -DE/DX = 0.0 ! ! A26 A(6,5,8) 107.8297 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.1012 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -108.0065 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 73.5684 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 8.9212 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -169.5039 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 141.534 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -36.8911 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 153.036 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -93.3254 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 14.022 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) -28.5432 -DE/DX = 0.0 ! ! D11 D(13,2,3,11) 85.0954 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -167.5572 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 166.9925 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -71.7803 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 44.1195 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) 61.2971 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -177.4757 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) -61.5759 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -54.8311 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 66.3961 -DE/DX = 0.0 ! ! D21 D(12,3,4,10) -177.7041 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 178.1652 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -62.0533 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 58.6333 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 58.3559 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 178.1374 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.176 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -59.6298 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 60.1517 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -179.1617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023854 0.021419 0.017805 2 6 0 0.283726 -0.426668 1.359344 3 6 0 1.428177 -0.084237 2.143266 4 6 0 1.300759 -0.086808 3.673246 5 6 0 2.659955 -0.016252 4.365547 6 1 0 2.528763 0.012691 5.448217 7 1 0 3.275186 -0.885697 4.123030 8 1 0 3.209130 0.880869 4.071095 9 1 0 0.691131 0.774450 3.955680 10 1 0 0.757702 -0.980428 3.988414 11 1 0 2.017595 -0.996520 1.833399 12 1 0 1.992731 0.752964 1.727936 13 1 0 -0.443941 -1.104619 1.805168 14 1 0 -0.807757 0.743587 0.174921 15 1 0 0.848966 0.546237 -0.456648 16 1 0 -0.423186 -0.758293 -0.603046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438069 0.000000 3 C 2.549681 1.428832 0.000000 4 C 3.873558 2.550295 1.535278 0.000000 5 C 5.084615 3.853850 2.541738 1.526981 0.000000 6 H 5.980302 4.685308 3.484736 2.160651 1.090974 7 H 5.314780 4.098475 2.823693 2.176899 1.092363 8 H 5.226260 4.197765 2.796381 2.176364 1.092301 9 H 4.064379 2.889572 2.136685 1.092328 2.160896 10 H 4.160285 2.728244 2.158070 1.092154 2.165741 11 H 2.882288 1.885673 1.129466 2.174044 2.790220 12 H 2.708539 2.109050 1.091846 2.228962 2.827344 13 H 2.163668 1.089897 2.158776 2.751297 4.168244 14 H 1.112560 1.990902 3.091776 4.168174 5.492152 15 H 1.086899 2.136322 2.737251 4.202486 5.181665 16 H 1.092360 2.112031 3.379960 4.659351 5.894345 6 7 8 9 10 6 H 0.000000 7 H 1.766456 0.000000 8 H 1.764398 1.768563 0.000000 9 H 2.486933 3.075944 2.522887 0.000000 10 H 2.500793 2.522860 3.079085 1.756446 0.000000 11 H 3.787705 2.614618 3.154620 3.065929 2.496334 12 H 3.830904 3.172755 2.643175 2.580207 3.104788 13 H 4.832924 4.387747 4.735136 3.073108 2.495183 14 H 6.282852 5.908685 5.597713 4.067156 4.468291 15 H 6.162291 5.376842 5.116914 4.421045 4.700811 16 H 6.776888 6.002498 6.142325 4.936901 4.746088 11 12 13 14 15 11 H 0.000000 12 H 1.752837 0.000000 13 H 2.464071 3.064955 0.000000 14 H 3.709601 3.202293 2.491171 0.000000 15 H 2.998352 2.474540 3.084274 1.783972 0.000000 16 H 3.456940 3.681580 2.433078 1.734581 1.828005 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569245 -0.213454 -0.104264 2 6 0 -1.284221 0.362994 0.186362 3 6 0 -0.028082 -0.309651 0.080416 4 6 0 1.232670 0.522794 -0.192754 5 6 0 2.513051 -0.277378 0.035329 6 1 0 3.385118 0.334800 -0.199109 7 1 0 2.598502 -0.602993 1.074526 8 1 0 2.545705 -1.163952 -0.601885 9 1 0 1.184463 0.865575 -1.228784 10 1 0 1.221061 1.413077 0.439750 11 1 0 -0.014464 -0.631998 1.162820 12 1 0 -0.093234 -1.246236 -0.476980 13 1 0 -1.272005 1.393625 0.540657 14 1 0 -2.838991 0.296787 -1.055411 15 1 0 -2.559679 -1.285853 -0.280949 16 1 0 -3.341523 0.115334 0.594834 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7430566 1.9721968 1.8982362 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.32558 -10.23397 -10.22433 -10.19919 -10.17088 Alpha occ. eigenvalues -- -0.89574 -0.81085 -0.74343 -0.64255 -0.62716 Alpha occ. eigenvalues -- -0.52868 -0.51134 -0.48874 -0.46909 -0.44311 Alpha occ. eigenvalues -- -0.42466 -0.42132 -0.38280 -0.37065 -0.36089 Alpha virt. eigenvalues -- -0.15783 -0.00052 0.01329 0.01913 0.02888 Alpha virt. eigenvalues -- 0.03592 0.04910 0.05739 0.06084 0.06288 Alpha virt. eigenvalues -- 0.07034 0.08251 0.09186 0.09252 0.10441 Alpha virt. eigenvalues -- 0.10918 0.12571 0.13307 0.14495 0.15228 Alpha virt. eigenvalues -- 0.16112 0.16661 0.17151 0.18873 0.19291 Alpha virt. eigenvalues -- 0.20168 0.21027 0.21364 0.21971 0.22622 Alpha virt. eigenvalues -- 0.23626 0.24567 0.26506 0.26739 0.28431 Alpha virt. eigenvalues -- 0.29519 0.37162 0.37768 0.39755 0.40351 Alpha virt. eigenvalues -- 0.42011 0.42391 0.44674 0.46897 0.47949 Alpha virt. eigenvalues -- 0.49518 0.51323 0.52066 0.53333 0.54251 Alpha virt. eigenvalues -- 0.55581 0.57597 0.58349 0.59831 0.60272 Alpha virt. eigenvalues -- 0.61466 0.62680 0.63566 0.65185 0.66345 Alpha virt. eigenvalues -- 0.67677 0.68800 0.69758 0.70953 0.73041 Alpha virt. eigenvalues -- 0.76127 0.80356 0.85387 0.85500 0.87064 Alpha virt. eigenvalues -- 0.88150 0.89449 0.92642 0.94568 0.99698 Alpha virt. eigenvalues -- 1.02152 1.03715 1.06556 1.07837 1.16470 Alpha virt. eigenvalues -- 1.17401 1.18976 1.19321 1.22459 1.24708 Alpha virt. eigenvalues -- 1.27613 1.29370 1.31547 1.34471 1.40316 Alpha virt. eigenvalues -- 1.41306 1.42882 1.46108 1.47823 1.65063 Alpha virt. eigenvalues -- 1.66665 1.69527 1.73302 1.74227 1.76797 Alpha virt. eigenvalues -- 1.80033 1.86310 1.88667 1.92516 1.97861 Alpha virt. eigenvalues -- 2.03752 2.09134 2.11373 2.16124 2.17434 Alpha virt. eigenvalues -- 2.19315 2.20402 2.21077 2.23657 2.25986 Alpha virt. eigenvalues -- 2.27931 2.29352 2.31059 2.33937 2.37162 Alpha virt. eigenvalues -- 2.40168 2.43842 2.44827 2.48406 2.50539 Alpha virt. eigenvalues -- 2.54628 2.59746 2.61646 2.64865 2.66188 Alpha virt. eigenvalues -- 2.68361 2.70560 2.76610 2.78025 2.80225 Alpha virt. eigenvalues -- 2.86570 2.89543 2.98297 3.07761 3.09432 Alpha virt. eigenvalues -- 3.14242 3.15885 3.18780 3.22353 3.24688 Alpha virt. eigenvalues -- 3.27470 3.31807 3.34769 3.35975 3.39091 Alpha virt. eigenvalues -- 3.40386 3.42344 3.43056 3.45155 3.47211 Alpha virt. eigenvalues -- 3.47798 3.51682 3.53433 3.56292 3.58734 Alpha virt. eigenvalues -- 3.59881 3.63398 3.68897 3.72339 3.80379 Alpha virt. eigenvalues -- 3.88573 4.12984 4.15913 4.21053 4.21365 Alpha virt. eigenvalues -- 4.23395 4.26362 4.34719 4.43756 4.52116 Alpha virt. eigenvalues -- 4.76858 23.71409 23.86210 23.94129 23.99485 Alpha virt. eigenvalues -- 24.03032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262607 0.309674 -0.149121 0.013357 -0.007887 0.000243 2 C 0.309674 5.049200 -0.233507 0.266524 -0.109096 0.000113 3 C -0.149121 -0.233507 6.031028 -0.199462 0.145548 0.022261 4 C 0.013357 0.266524 -0.199462 5.295982 0.062024 -0.042544 5 C -0.007887 -0.109096 0.145548 0.062024 5.236239 0.398777 6 H 0.000243 0.000113 0.022261 -0.042544 0.398777 0.546827 7 H 0.000292 -0.006903 -0.007471 -0.048915 0.434488 -0.025239 8 H -0.000561 0.007622 -0.029847 -0.022589 0.416671 -0.025897 9 H -0.007400 -0.014935 -0.037568 0.439197 -0.035235 -0.004312 10 H 0.006702 0.002376 -0.063558 0.440803 -0.039512 -0.004565 11 H -0.027630 -0.011993 0.407488 -0.039719 -0.011986 0.000040 12 H 0.015626 -0.038271 0.393721 -0.024987 -0.003624 -0.000221 13 H -0.009850 0.350185 0.003033 -0.014288 0.001321 -0.000013 14 H 0.371345 0.042567 -0.071326 0.005549 -0.001571 -0.000001 15 H 0.405237 -0.069711 0.033692 -0.001125 0.000835 0.000001 16 H 0.386835 -0.038900 0.022575 -0.002569 0.000637 -0.000000 7 8 9 10 11 12 1 C 0.000292 -0.000561 -0.007400 0.006702 -0.027630 0.015626 2 C -0.006903 0.007622 -0.014935 0.002376 -0.011993 -0.038271 3 C -0.007471 -0.029847 -0.037568 -0.063558 0.407488 0.393721 4 C -0.048915 -0.022589 0.439197 0.440803 -0.039719 -0.024987 5 C 0.434488 0.416671 -0.035235 -0.039512 -0.011986 -0.003624 6 H -0.025239 -0.025897 -0.004312 -0.004565 0.000040 -0.000221 7 H 0.549987 -0.032890 0.006634 -0.006356 0.003346 -0.000040 8 H -0.032890 0.550930 -0.006393 0.006688 -0.000229 0.003274 9 H 0.006634 -0.006393 0.548540 -0.036601 0.005466 -0.004132 10 H -0.006356 0.006688 -0.036601 0.555296 -0.005842 0.005604 11 H 0.003346 -0.000229 0.005466 -0.005842 0.442160 -0.020259 12 H -0.000040 0.003274 -0.004132 0.005604 -0.020259 0.487573 13 H 0.000050 0.000028 0.000426 0.004828 -0.000129 0.004479 14 H 0.000002 -0.000000 0.000283 -0.000057 0.001092 -0.000647 15 H -0.000001 0.000001 0.000008 0.000028 -0.000479 0.004298 16 H -0.000000 -0.000000 -0.000040 0.000013 -0.001518 0.000199 13 14 15 16 1 C -0.009850 0.371345 0.405237 0.386835 2 C 0.350185 0.042567 -0.069711 -0.038900 3 C 0.003033 -0.071326 0.033692 0.022575 4 C -0.014288 0.005549 -0.001125 -0.002569 5 C 0.001321 -0.001571 0.000835 0.000637 6 H -0.000013 -0.000001 0.000001 -0.000000 7 H 0.000050 0.000002 -0.000001 -0.000000 8 H 0.000028 -0.000000 0.000001 -0.000000 9 H 0.000426 0.000283 0.000008 -0.000040 10 H 0.004828 -0.000057 0.000028 0.000013 11 H -0.000129 0.001092 -0.000479 -0.001518 12 H 0.004479 -0.000647 0.004298 0.000199 13 H 0.457182 -0.000759 0.004094 -0.003728 14 H -0.000759 0.430116 -0.014018 -0.013980 15 H 0.004094 -0.014018 0.474470 -0.018968 16 H -0.003728 -0.013980 -0.018968 0.467409 Mulliken charges: 1 1 C -0.569469 2 C 0.495055 3 C -0.267487 4 C -0.127238 5 C -0.487629 6 H 0.134529 7 H 0.133017 8 H 0.133191 9 H 0.146061 10 H 0.134153 11 H 0.260192 12 H 0.177406 13 H 0.203140 14 H 0.251405 15 H 0.181638 16 H 0.202035 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065610 2 C 0.698195 3 C 0.170110 4 C 0.152976 5 C -0.086892 Electronic spatial extent (au): = 670.4062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4038 Y= 0.5782 Z= 0.5137 Tot= 5.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9808 YY= -28.3286 ZZ= -28.9256 XY= -0.8478 XZ= 0.2340 YZ= 0.3102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0975 YY= -4.2503 ZZ= -4.8473 XY= -0.8478 XZ= 0.2340 YZ= 0.3102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.2241 YYY= 0.8475 ZZZ= 1.0302 XYY= -5.4343 XXY= 3.3691 XXZ= -2.1003 XZZ= -4.9695 YZZ= 0.3760 YYZ= 0.1895 XYZ= -0.7191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.4833 YYYY= -86.1066 ZZZZ= -57.2688 XXXY= 1.8987 XXXZ= 0.2334 YYYX= 1.2087 YYYZ= 4.9756 ZZZX= 2.8947 ZZZY= -2.3742 XXYY= -131.5844 XXZZ= -123.7324 YYZZ= -23.7013 XXYZ= 0.3056 YYXZ= -0.5124 ZZXY= -2.8441 N-N= 1.772378386223D+02 E-N=-8.011400628652D+02 KE= 1.959359493841D+02 B after Tr= -0.150448 0.193404 0.080643 Rot= 0.999271 0.006889 -0.011335 0.035811 Ang= 4.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,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=1.43806905 B2=1.42883202 B3=1.5352783 B4=1.52698142 B5=1.09097361 B6=1.09236305 B7=1.09230094 B8=1.0923284 B9=1.09215377 B10=1.12946556 B11=1.09184572 B12=1.08989684 B13=1.11256021 B14=1.08689913 B15=1.09236041 A1=125.58324652 A2=118.67728783 A3=112.20137604 A4=110.12775644 A5=111.33946258 A6=111.3002795 A7=107.61786873 A8=109.28191234 A9=94.23777472 A10=112.90572813 A11=117.04964474 A12=101.86397975 A13=114.86544877 A14=112.44226625 D1=153.03596692 D2=166.99249461 D3=178.16522839 D4=-62.05331804 D5=58.63329275 D6=-71.78026046 D7=44.11949315 D8=-93.32544311 D9=14.02199791 D10=-178.42506933 D11=-108.0065466 D12=8.9212097 D13=141.53395316 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) te mperature=368.0\\C5H11(+1) 2-pentyl carbocation (H2O, 95C)\\1,1\C,0.02 38544279,0.0214188036,0.0178049861\C,0.2837261708,-0.4266683098,1.3593 44107\C,1.428176953,-0.0842371219,2.1432664415\C,1.3007594291,-0.08680 80124,3.6732460602\C,2.6599552258,-0.0162522315,4.3655472425\H,2.52876 25719,0.0126906636,5.448217185\H,3.2751859291,-0.8856967214,4.12303025 01\H,3.2091295666,0.8808690737,4.0710947668\H,0.6911312864,0.774450319 9,3.9556800169\H,0.7577019255,-0.9804283298,3.988414475\H,2.0175952758 ,-0.9965203727,1.8333991209\H,1.9927311934,0.7529644875,1.7279363961\H ,-0.4439412563,-1.1046185732,1.8051677071\H,-0.8077568076,0.7435874802 ,0.1749208124\H,0.8489660748,0.5462372499,-0.4566484836\H,-0.423186017 2,-0.7582925979,-0.6030462361\\Version=ES64L-G16RevC.01\State=1-A\HF=- 196.992189\RMSD=4.099e-09\RMSF=1.346e-05\Dipole=-1.1889928,-0.2967845, -1.763728\Quadrupole=-0.2610218,-3.4057148,3.6667365,0.3800666,4.70544 65,0.0017985\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 48 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 10.5 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:55:45 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=368000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" ----------------------------------------- C5H11(+1) 2-pentyl carbocation (H2O, 95C) ----------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0238544279,0.0214188036,0.0178049861 C,0,0.2837261708,-0.4266683098,1.359344107 C,0,1.428176953,-0.0842371219,2.1432664415 C,0,1.3007594291,-0.0868080124,3.6732460602 C,0,2.6599552258,-0.0162522315,4.3655472425 H,0,2.5287625719,0.0126906636,5.448217185 H,0,3.2751859291,-0.8856967214,4.1230302501 H,0,3.2091295666,0.8808690737,4.0710947668 H,0,0.6911312864,0.7744503199,3.9556800169 H,0,0.7577019255,-0.9804283298,3.988414475 H,0,2.0175952758,-0.9965203727,1.8333991209 H,0,1.9927311934,0.7529644875,1.7279363961 H,0,-0.4439412563,-1.1046185732,1.8051677071 H,0,-0.8077568076,0.7435874802,0.1749208124 H,0,0.8489660748,0.5462372499,-0.4566484836 H,0,-0.4231860172,-0.7582925979,-0.6030462361 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.1126 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4288 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5353 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1295 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.527 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.091 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0923 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 101.864 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.8654 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 112.4423 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.4007 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 103.7501 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 114.031 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.5832 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.0496 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 117.3495 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.6773 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 94.2378 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.9057 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.3825 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 115.0416 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 104.1902 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.2014 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 107.6179 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 109.2819 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 110.0669 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 110.4611 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 107.0384 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.1278 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 111.3395 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 111.3003 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 108.0089 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 107.8297 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 108.1012 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -108.0065 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,13) 73.5684 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 8.9212 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) -169.5039 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 141.534 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,13) -36.8911 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 153.036 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -93.3254 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,12) 14.022 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,4) -28.5432 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,11) 85.0954 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -167.5572 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 166.9925 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -71.7803 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) 44.1195 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) 61.2971 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -177.4757 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) -61.5759 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -54.8311 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,9) 66.3961 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,10) -177.7041 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 178.1652 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -62.0533 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 58.6333 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 58.3559 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 178.1374 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -61.176 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -59.6298 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 60.1517 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -179.1617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.023854 0.021419 0.017805 2 6 0 0.283726 -0.426668 1.359344 3 6 0 1.428177 -0.084237 2.143266 4 6 0 1.300759 -0.086808 3.673246 5 6 0 2.659955 -0.016252 4.365547 6 1 0 2.528763 0.012691 5.448217 7 1 0 3.275186 -0.885697 4.123030 8 1 0 3.209130 0.880869 4.071095 9 1 0 0.691131 0.774450 3.955680 10 1 0 0.757702 -0.980428 3.988414 11 1 0 2.017595 -0.996520 1.833399 12 1 0 1.992731 0.752964 1.727936 13 1 0 -0.443941 -1.104619 1.805168 14 1 0 -0.807757 0.743587 0.174921 15 1 0 0.848966 0.546237 -0.456648 16 1 0 -0.423186 -0.758293 -0.603046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438069 0.000000 3 C 2.549681 1.428832 0.000000 4 C 3.873558 2.550295 1.535278 0.000000 5 C 5.084615 3.853850 2.541738 1.526981 0.000000 6 H 5.980302 4.685308 3.484736 2.160651 1.090974 7 H 5.314780 4.098475 2.823693 2.176899 1.092363 8 H 5.226260 4.197765 2.796381 2.176364 1.092301 9 H 4.064379 2.889572 2.136685 1.092328 2.160896 10 H 4.160285 2.728244 2.158070 1.092154 2.165741 11 H 2.882288 1.885673 1.129466 2.174044 2.790220 12 H 2.708539 2.109050 1.091846 2.228962 2.827344 13 H 2.163668 1.089897 2.158776 2.751297 4.168244 14 H 1.112560 1.990902 3.091776 4.168174 5.492152 15 H 1.086899 2.136322 2.737251 4.202486 5.181665 16 H 1.092360 2.112031 3.379960 4.659351 5.894345 6 7 8 9 10 6 H 0.000000 7 H 1.766456 0.000000 8 H 1.764398 1.768563 0.000000 9 H 2.486933 3.075944 2.522887 0.000000 10 H 2.500793 2.522860 3.079085 1.756446 0.000000 11 H 3.787705 2.614618 3.154620 3.065929 2.496334 12 H 3.830904 3.172755 2.643175 2.580207 3.104788 13 H 4.832924 4.387747 4.735136 3.073108 2.495183 14 H 6.282852 5.908685 5.597713 4.067156 4.468291 15 H 6.162291 5.376842 5.116914 4.421045 4.700811 16 H 6.776888 6.002498 6.142325 4.936901 4.746088 11 12 13 14 15 11 H 0.000000 12 H 1.752837 0.000000 13 H 2.464071 3.064955 0.000000 14 H 3.709601 3.202293 2.491171 0.000000 15 H 2.998352 2.474540 3.084274 1.783972 0.000000 16 H 3.456940 3.681580 2.433078 1.734581 1.828005 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569245 -0.213454 -0.104264 2 6 0 -1.284221 0.362994 0.186362 3 6 0 -0.028082 -0.309651 0.080416 4 6 0 1.232670 0.522794 -0.192754 5 6 0 2.513051 -0.277378 0.035329 6 1 0 3.385118 0.334800 -0.199109 7 1 0 2.598502 -0.602993 1.074526 8 1 0 2.545705 -1.163952 -0.601885 9 1 0 1.184463 0.865575 -1.228784 10 1 0 1.221061 1.413077 0.439750 11 1 0 -0.014464 -0.631998 1.162820 12 1 0 -0.093234 -1.246236 -0.476980 13 1 0 -1.272005 1.393625 0.540657 14 1 0 -2.838991 0.296787 -1.055411 15 1 0 -2.559679 -1.285853 -0.280949 16 1 0 -3.341523 0.115334 0.594834 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7430566 1.9721968 1.8982362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2378386223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 -2.569245 -0.213454 -0.104264 2 C 2 1.9255 1.100 -1.284221 0.362994 0.186362 3 C 3 1.9255 1.100 -0.028082 -0.309651 0.080416 4 C 4 1.9255 1.100 1.232670 0.522794 -0.192754 5 C 5 1.9255 1.100 2.513051 -0.277378 0.035329 6 H 6 1.4430 1.100 3.385118 0.334800 -0.199109 7 H 7 1.4430 1.100 2.598502 -0.602993 1.074526 8 H 8 1.4430 1.100 2.545705 -1.163952 -0.601885 9 H 9 1.4430 1.100 1.184463 0.865575 -1.228784 10 H 10 1.4430 1.100 1.221061 1.413077 0.439750 11 H 11 1.4430 1.100 -0.014464 -0.631998 1.162820 12 H 12 1.4430 1.100 -0.093234 -1.246236 -0.476980 13 H 13 1.4430 1.100 -1.272005 1.393625 0.540657 14 H 14 1.4430 1.100 -2.838991 0.296787 -1.055411 15 H 15 1.4430 1.100 -2.559679 -1.285853 -0.280949 16 H 16 1.4430 1.100 -3.341523 0.115334 0.594834 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.80D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262163/Gau-18581.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 2.89D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 839 762. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 832. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 932 575. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -196.992189041 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 201 NOA= 20 NOB= 20 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.55328408D+02 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=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 canonical form, NReq=222660011. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 5.46D+01 3.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 1.35D+00 2.32D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 1.77D-02 1.47D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 3.06D-05 7.19D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 2.83D-08 1.88D-05. 19 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 2.05D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 1.62D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 73.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.32558 -10.23397 -10.22433 -10.19919 -10.17088 Alpha occ. eigenvalues -- -0.89574 -0.81085 -0.74343 -0.64255 -0.62716 Alpha occ. eigenvalues -- -0.52868 -0.51134 -0.48874 -0.46909 -0.44311 Alpha occ. eigenvalues -- -0.42466 -0.42132 -0.38280 -0.37065 -0.36089 Alpha virt. eigenvalues -- -0.15783 -0.00052 0.01329 0.01913 0.02888 Alpha virt. eigenvalues -- 0.03592 0.04910 0.05739 0.06084 0.06288 Alpha virt. eigenvalues -- 0.07034 0.08251 0.09186 0.09252 0.10441 Alpha virt. eigenvalues -- 0.10918 0.12571 0.13307 0.14495 0.15228 Alpha virt. eigenvalues -- 0.16112 0.16661 0.17151 0.18873 0.19291 Alpha virt. eigenvalues -- 0.20168 0.21027 0.21364 0.21971 0.22622 Alpha virt. eigenvalues -- 0.23626 0.24567 0.26506 0.26739 0.28431 Alpha virt. eigenvalues -- 0.29519 0.37162 0.37768 0.39755 0.40351 Alpha virt. eigenvalues -- 0.42011 0.42391 0.44674 0.46897 0.47949 Alpha virt. eigenvalues -- 0.49518 0.51323 0.52066 0.53333 0.54251 Alpha virt. eigenvalues -- 0.55581 0.57597 0.58349 0.59831 0.60272 Alpha virt. eigenvalues -- 0.61466 0.62680 0.63566 0.65185 0.66345 Alpha virt. eigenvalues -- 0.67677 0.68800 0.69758 0.70953 0.73041 Alpha virt. eigenvalues -- 0.76127 0.80356 0.85387 0.85500 0.87064 Alpha virt. eigenvalues -- 0.88150 0.89449 0.92642 0.94568 0.99698 Alpha virt. eigenvalues -- 1.02152 1.03715 1.06556 1.07837 1.16470 Alpha virt. eigenvalues -- 1.17401 1.18976 1.19321 1.22459 1.24708 Alpha virt. eigenvalues -- 1.27613 1.29370 1.31547 1.34471 1.40316 Alpha virt. eigenvalues -- 1.41306 1.42882 1.46108 1.47823 1.65063 Alpha virt. eigenvalues -- 1.66665 1.69527 1.73302 1.74227 1.76797 Alpha virt. eigenvalues -- 1.80033 1.86310 1.88667 1.92516 1.97861 Alpha virt. eigenvalues -- 2.03752 2.09134 2.11373 2.16124 2.17434 Alpha virt. eigenvalues -- 2.19315 2.20402 2.21077 2.23657 2.25986 Alpha virt. eigenvalues -- 2.27931 2.29352 2.31059 2.33937 2.37162 Alpha virt. eigenvalues -- 2.40168 2.43842 2.44827 2.48406 2.50539 Alpha virt. eigenvalues -- 2.54628 2.59746 2.61646 2.64865 2.66188 Alpha virt. eigenvalues -- 2.68361 2.70560 2.76609 2.78025 2.80225 Alpha virt. eigenvalues -- 2.86570 2.89543 2.98297 3.07761 3.09432 Alpha virt. eigenvalues -- 3.14242 3.15885 3.18780 3.22353 3.24688 Alpha virt. eigenvalues -- 3.27470 3.31807 3.34769 3.35975 3.39091 Alpha virt. eigenvalues -- 3.40386 3.42344 3.43056 3.45155 3.47211 Alpha virt. eigenvalues -- 3.47798 3.51682 3.53433 3.56292 3.58734 Alpha virt. eigenvalues -- 3.59881 3.63398 3.68897 3.72339 3.80379 Alpha virt. eigenvalues -- 3.88573 4.12984 4.15913 4.21053 4.21365 Alpha virt. eigenvalues -- 4.23395 4.26362 4.34719 4.43756 4.52116 Alpha virt. eigenvalues -- 4.76858 23.71409 23.86210 23.94129 23.99485 Alpha virt. eigenvalues -- 24.03032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262607 0.309674 -0.149121 0.013357 -0.007887 0.000243 2 C 0.309674 5.049200 -0.233507 0.266524 -0.109096 0.000113 3 C -0.149121 -0.233507 6.031028 -0.199462 0.145548 0.022261 4 C 0.013357 0.266524 -0.199462 5.295982 0.062024 -0.042544 5 C -0.007887 -0.109096 0.145548 0.062024 5.236239 0.398777 6 H 0.000243 0.000113 0.022261 -0.042544 0.398777 0.546826 7 H 0.000292 -0.006903 -0.007471 -0.048915 0.434488 -0.025239 8 H -0.000561 0.007622 -0.029847 -0.022589 0.416671 -0.025897 9 H -0.007400 -0.014935 -0.037568 0.439197 -0.035235 -0.004312 10 H 0.006702 0.002376 -0.063558 0.440803 -0.039512 -0.004565 11 H -0.027630 -0.011993 0.407488 -0.039719 -0.011986 0.000040 12 H 0.015626 -0.038271 0.393721 -0.024987 -0.003624 -0.000221 13 H -0.009850 0.350185 0.003033 -0.014288 0.001321 -0.000013 14 H 0.371345 0.042567 -0.071326 0.005549 -0.001571 -0.000001 15 H 0.405237 -0.069711 0.033692 -0.001125 0.000835 0.000001 16 H 0.386835 -0.038900 0.022575 -0.002569 0.000637 -0.000000 7 8 9 10 11 12 1 C 0.000292 -0.000561 -0.007400 0.006702 -0.027630 0.015626 2 C -0.006903 0.007622 -0.014935 0.002376 -0.011993 -0.038271 3 C -0.007471 -0.029847 -0.037568 -0.063558 0.407488 0.393721 4 C -0.048915 -0.022589 0.439197 0.440803 -0.039719 -0.024987 5 C 0.434488 0.416671 -0.035235 -0.039512 -0.011986 -0.003624 6 H -0.025239 -0.025897 -0.004312 -0.004565 0.000040 -0.000221 7 H 0.549987 -0.032890 0.006634 -0.006356 0.003346 -0.000040 8 H -0.032890 0.550930 -0.006393 0.006688 -0.000229 0.003274 9 H 0.006634 -0.006393 0.548539 -0.036601 0.005466 -0.004132 10 H -0.006356 0.006688 -0.036601 0.555295 -0.005842 0.005604 11 H 0.003346 -0.000229 0.005466 -0.005842 0.442160 -0.020259 12 H -0.000040 0.003274 -0.004132 0.005604 -0.020259 0.487573 13 H 0.000050 0.000028 0.000426 0.004828 -0.000129 0.004479 14 H 0.000002 -0.000000 0.000283 -0.000057 0.001092 -0.000647 15 H -0.000001 0.000001 0.000008 0.000028 -0.000479 0.004298 16 H -0.000000 -0.000000 -0.000040 0.000013 -0.001518 0.000199 13 14 15 16 1 C -0.009850 0.371345 0.405237 0.386835 2 C 0.350185 0.042567 -0.069711 -0.038900 3 C 0.003033 -0.071326 0.033692 0.022575 4 C -0.014288 0.005549 -0.001125 -0.002569 5 C 0.001321 -0.001571 0.000835 0.000637 6 H -0.000013 -0.000001 0.000001 -0.000000 7 H 0.000050 0.000002 -0.000001 -0.000000 8 H 0.000028 -0.000000 0.000001 -0.000000 9 H 0.000426 0.000283 0.000008 -0.000040 10 H 0.004828 -0.000057 0.000028 0.000013 11 H -0.000129 0.001092 -0.000479 -0.001518 12 H 0.004479 -0.000647 0.004298 0.000199 13 H 0.457182 -0.000759 0.004094 -0.003728 14 H -0.000759 0.430116 -0.014018 -0.013980 15 H 0.004094 -0.014018 0.474470 -0.018968 16 H -0.003728 -0.013980 -0.018968 0.467409 Mulliken charges: 1 1 C -0.569469 2 C 0.495055 3 C -0.267487 4 C -0.127239 5 C -0.487629 6 H 0.134529 7 H 0.133017 8 H 0.133191 9 H 0.146062 10 H 0.134153 11 H 0.260192 12 H 0.177406 13 H 0.203140 14 H 0.251405 15 H 0.181639 16 H 0.202035 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065610 2 C 0.698195 3 C 0.170111 4 C 0.152976 5 C -0.086892 APT charges: 1 1 C -0.375090 2 C 0.817669 3 C -0.298528 4 C 0.243895 5 C 0.075913 6 H -0.016749 7 H -0.020077 8 H -0.015890 9 H -0.039425 10 H -0.024436 11 H 0.130018 12 H 0.053754 13 H 0.085538 14 H 0.167501 15 H 0.079845 16 H 0.136063 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008318 2 C 0.903207 3 C -0.114756 4 C 0.180034 5 C 0.023197 Electronic spatial extent (au): = 670.4062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4038 Y= 0.5782 Z= 0.5137 Tot= 5.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9808 YY= -28.3286 ZZ= -28.9256 XY= -0.8478 XZ= 0.2340 YZ= 0.3102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0975 YY= -4.2503 ZZ= -4.8473 XY= -0.8478 XZ= 0.2340 YZ= 0.3102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.2241 YYY= 0.8475 ZZZ= 1.0302 XYY= -5.4343 XXY= 3.3691 XXZ= -2.1003 XZZ= -4.9695 YZZ= 0.3760 YYZ= 0.1895 XYZ= -0.7191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.4831 YYYY= -86.1066 ZZZZ= -57.2688 XXXY= 1.8987 XXXZ= 0.2334 YYYX= 1.2087 YYYZ= 4.9756 ZZZX= 2.8947 ZZZY= -2.3742 XXYY= -131.5843 XXZZ= -123.7323 YYZZ= -23.7012 XXYZ= 0.3056 YYXZ= -0.5124 ZZXY= -2.8441 N-N= 1.772378386223D+02 E-N=-8.011400710263D+02 KE= 1.959359521872D+02 Exact polarizability: 94.050 -1.760 66.190 2.773 0.576 60.960 Approx polarizability: 93.438 -2.948 74.070 4.255 -0.274 71.657 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -37.8648 -21.5454 -0.0008 -0.0007 -0.0004 19.6707 Low frequencies --- 72.0710 121.4159 194.5616 Diagonal vibrational polarizability: 22.5608650 6.3928846 10.6527975 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 -- 71.9946 120.5109 194.4381 Red. masses -- 2.0395 1.9706 1.2653 Frc consts -- 0.0062 0.0169 0.0282 IR Inten -- 0.9727 0.2918 7.6125 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.11 -0.00 0.11 -0.09 -0.03 0.05 0.07 2 6 -0.01 0.01 0.02 0.02 -0.07 0.15 0.02 -0.02 -0.02 3 6 0.01 0.00 0.21 -0.00 -0.11 0.05 -0.01 -0.07 -0.06 4 6 -0.02 0.02 0.08 -0.05 -0.06 -0.09 -0.02 -0.03 0.01 5 6 -0.01 -0.03 -0.16 0.02 0.10 0.02 0.03 0.05 0.01 6 1 -0.03 -0.02 -0.22 -0.04 0.12 -0.17 -0.01 0.20 0.27 7 1 0.12 -0.13 -0.20 0.11 0.35 0.09 -0.08 -0.16 -0.04 8 1 -0.11 0.04 -0.25 0.07 -0.05 0.22 0.21 0.19 -0.17 9 1 -0.16 0.09 0.11 -0.10 -0.23 -0.15 0.00 0.04 0.03 10 1 0.08 -0.03 0.15 -0.11 0.04 -0.24 -0.09 -0.07 0.07 11 1 0.04 0.15 0.24 0.16 -0.11 0.04 -0.01 -0.17 -0.09 12 1 0.04 -0.06 0.32 -0.05 -0.07 -0.00 -0.04 -0.03 -0.13 13 1 -0.06 0.06 -0.11 0.08 -0.15 0.39 0.10 0.01 -0.10 14 1 0.29 -0.22 -0.30 0.26 0.25 -0.09 0.25 -0.29 -0.21 15 1 0.04 -0.05 0.11 -0.10 0.13 -0.24 -0.15 -0.01 0.43 16 1 -0.13 0.17 -0.38 -0.10 0.12 -0.21 -0.09 0.42 -0.20 4 5 6 A A A Frequencies -- 203.9089 247.9262 382.0930 Red. masses -- 1.7209 1.1849 2.6013 Frc consts -- 0.0422 0.0429 0.2238 IR Inten -- 4.2103 2.6936 0.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.01 0.02 -0.01 -0.02 -0.08 -0.05 -0.02 2 6 -0.02 0.03 0.13 0.00 0.01 0.04 -0.13 0.10 0.06 3 6 -0.00 0.11 -0.09 0.01 0.02 0.05 -0.12 0.09 -0.02 4 6 0.03 0.06 -0.05 -0.00 -0.00 -0.09 0.08 -0.14 0.02 5 6 -0.07 -0.08 0.03 -0.03 -0.01 0.01 0.23 0.00 -0.02 6 1 0.02 -0.23 -0.02 0.02 0.12 0.53 0.06 0.25 -0.03 7 1 -0.13 0.02 0.07 -0.36 -0.40 -0.08 0.38 -0.02 -0.04 8 1 -0.19 -0.15 0.13 0.21 0.22 -0.30 0.44 0.06 -0.08 9 1 0.09 0.03 -0.07 -0.01 -0.13 -0.13 0.10 -0.20 -0.00 10 1 0.07 0.07 -0.08 0.01 0.07 -0.19 0.13 -0.08 -0.07 11 1 0.06 -0.04 -0.13 0.09 0.18 0.10 -0.29 0.09 -0.00 12 1 -0.04 0.18 -0.20 0.00 -0.04 0.16 -0.23 0.09 -0.00 13 1 -0.09 -0.04 0.33 -0.03 -0.01 0.08 -0.21 0.05 0.20 14 1 0.40 -0.33 -0.25 -0.00 0.10 0.04 -0.04 -0.11 -0.07 15 1 0.17 -0.10 0.17 0.07 0.01 -0.14 0.10 -0.04 -0.04 16 1 -0.18 0.03 -0.32 0.01 -0.12 0.01 -0.20 -0.19 -0.09 7 8 9 A A A Frequencies -- 426.7445 563.6980 708.9132 Red. masses -- 2.3946 1.3089 1.1748 Frc consts -- 0.2569 0.2450 0.3478 IR Inten -- 6.2935 99.4476 59.6589 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 -0.01 0.05 0.01 0.02 0.03 -0.05 0.09 2 6 0.07 0.18 0.00 0.06 -0.01 0.00 -0.03 -0.02 -0.01 3 6 -0.08 -0.06 0.02 -0.04 -0.00 -0.12 0.00 0.03 -0.01 4 6 -0.13 -0.11 0.02 -0.04 -0.03 0.03 -0.01 -0.02 -0.00 5 6 -0.06 0.04 -0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 6 1 -0.15 0.15 -0.02 -0.08 0.06 -0.05 -0.01 0.02 -0.00 7 1 -0.00 0.06 -0.00 0.05 0.02 -0.01 0.02 0.01 0.00 8 1 0.05 0.04 0.00 -0.02 0.02 -0.01 0.03 -0.01 0.01 9 1 -0.16 -0.09 0.03 -0.00 0.08 0.07 0.02 0.03 0.01 10 1 -0.16 -0.11 0.02 -0.11 -0.10 0.12 -0.00 -0.03 0.02 11 1 -0.08 -0.37 -0.09 -0.38 0.63 0.15 -0.09 -0.02 -0.03 12 1 -0.31 0.09 -0.21 0.07 -0.27 0.35 -0.00 0.01 0.03 13 1 0.09 0.23 -0.14 0.16 -0.11 0.26 -0.10 0.12 -0.43 14 1 0.00 -0.07 0.04 0.14 -0.03 -0.03 0.58 0.44 0.14 15 1 0.52 -0.02 -0.02 0.09 0.02 -0.02 -0.15 0.03 -0.33 16 1 0.14 -0.26 0.04 0.01 -0.05 0.00 -0.19 0.01 -0.20 10 11 12 A A A Frequencies -- 747.4381 877.5791 922.1022 Red. masses -- 1.1612 1.5160 1.1816 Frc consts -- 0.3822 0.6879 0.5919 IR Inten -- 9.8727 1.9274 8.4778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.01 2 6 -0.03 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.00 0.02 3 6 -0.03 -0.05 0.00 0.07 0.13 0.03 0.02 0.04 -0.04 4 6 0.02 0.00 -0.08 -0.03 -0.10 -0.00 -0.00 -0.06 0.02 5 6 0.03 -0.01 -0.01 -0.07 -0.02 -0.04 -0.07 -0.01 0.05 6 1 0.06 -0.01 0.12 -0.27 0.30 0.09 -0.32 0.25 -0.20 7 1 -0.21 0.21 0.08 -0.13 0.27 0.06 0.35 -0.11 -0.02 8 1 0.21 -0.14 0.19 0.39 -0.13 0.14 -0.01 0.13 -0.15 9 1 -0.01 0.53 0.10 -0.18 0.06 0.05 0.33 -0.06 0.01 10 1 0.05 -0.32 0.38 0.31 -0.17 0.11 -0.07 -0.06 0.02 11 1 0.37 0.13 0.02 -0.20 -0.07 -0.01 0.65 0.19 -0.04 12 1 -0.15 -0.11 0.12 0.16 0.21 -0.10 -0.02 -0.01 0.04 13 1 -0.01 0.07 -0.08 -0.14 -0.11 0.16 -0.08 0.04 -0.08 14 1 -0.04 -0.01 0.00 -0.04 0.01 0.01 -0.06 0.02 0.02 15 1 0.07 -0.00 -0.01 -0.22 -0.03 0.06 -0.06 -0.01 0.03 16 1 -0.06 -0.06 -0.03 0.20 0.20 0.08 0.04 0.06 0.00 13 14 15 A A A Frequencies -- 962.3572 1038.8498 1065.7820 Red. masses -- 1.7000 2.5245 1.8627 Frc consts -- 0.9276 1.6052 1.2466 IR Inten -- 8.9533 0.8403 154.7504 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.04 0.04 -0.04 -0.02 0.04 -0.00 0.11 2 6 -0.03 -0.05 -0.01 -0.01 0.01 0.02 -0.10 0.09 -0.19 3 6 -0.13 0.03 0.00 -0.07 -0.06 0.02 0.05 -0.07 0.05 4 6 -0.06 0.06 -0.02 0.27 -0.07 0.00 0.00 -0.04 0.00 5 6 0.09 -0.03 0.02 -0.15 0.15 -0.03 -0.00 0.03 -0.00 6 1 0.17 -0.14 0.00 -0.04 -0.01 -0.02 0.06 -0.06 -0.00 7 1 0.08 -0.11 -0.00 -0.27 0.10 -0.04 -0.05 -0.02 -0.01 8 1 -0.02 -0.02 -0.01 -0.34 0.16 -0.05 -0.10 0.02 0.00 9 1 -0.04 0.07 -0.01 0.37 -0.04 0.01 0.01 -0.01 0.01 10 1 -0.17 0.04 -0.00 0.28 -0.10 0.04 -0.06 -0.06 0.03 11 1 0.07 0.10 0.01 -0.29 -0.07 0.03 0.23 0.08 0.03 12 1 -0.28 0.04 0.01 -0.40 -0.08 0.07 0.21 0.03 -0.13 13 1 -0.30 -0.09 0.10 -0.16 0.00 0.03 -0.33 -0.22 0.71 14 1 -0.01 0.15 0.11 0.01 0.08 0.05 0.14 0.02 0.03 15 1 -0.32 -0.06 0.13 -0.20 -0.05 0.04 0.11 0.05 -0.20 16 1 0.50 0.46 0.13 0.17 0.17 0.03 -0.09 0.12 -0.10 16 17 18 A A A Frequencies -- 1090.5820 1161.4306 1204.6990 Red. masses -- 1.9455 1.5641 2.0784 Frc consts -- 1.3633 1.2431 1.7772 IR Inten -- 1.8380 4.4435 10.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.04 0.02 0.01 -0.00 0.04 0.15 0.01 2 6 -0.05 -0.06 -0.06 -0.03 -0.01 0.01 -0.11 -0.18 -0.02 3 6 -0.14 -0.08 0.03 -0.06 -0.01 -0.08 -0.03 0.11 0.02 4 6 0.06 0.16 -0.01 0.02 -0.03 0.16 -0.00 -0.09 -0.04 5 6 -0.05 -0.10 0.00 0.01 0.03 -0.11 0.02 0.07 0.02 6 1 -0.34 0.33 -0.02 0.15 -0.06 0.22 0.13 -0.13 -0.05 7 1 0.23 0.13 0.05 -0.38 0.22 -0.00 -0.06 -0.11 -0.03 8 1 0.41 -0.06 -0.02 0.07 -0.17 0.18 -0.23 0.08 -0.02 9 1 0.17 0.01 -0.06 -0.20 -0.39 0.05 0.07 0.08 0.02 10 1 0.43 0.23 -0.10 0.17 0.20 -0.16 0.03 -0.18 0.08 11 1 -0.06 -0.06 0.01 0.47 0.22 -0.04 0.03 -0.12 -0.05 12 1 0.06 -0.06 -0.04 0.13 -0.04 -0.03 0.16 0.05 0.07 13 1 0.16 -0.10 0.03 0.02 0.03 -0.13 -0.14 -0.13 -0.20 14 1 0.10 -0.01 -0.01 -0.00 0.04 0.02 0.17 -0.10 -0.14 15 1 0.30 0.06 -0.01 0.06 0.01 0.04 0.64 0.14 0.14 16 1 -0.00 -0.05 0.01 0.02 0.02 -0.01 0.12 -0.18 0.24 19 20 21 A A A Frequencies -- 1258.6640 1283.1849 1311.7304 Red. masses -- 1.5424 1.2198 1.2047 Frc consts -- 1.4397 1.1834 1.2213 IR Inten -- 57.8667 21.9143 57.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 0.05 -0.04 -0.01 -0.07 -0.02 -0.05 2 6 -0.11 0.06 0.09 -0.03 0.02 0.02 -0.00 0.05 0.01 3 6 0.09 -0.08 -0.06 -0.06 -0.00 -0.00 0.02 -0.07 -0.01 4 6 0.00 0.02 -0.00 -0.03 -0.04 -0.04 0.02 0.01 -0.02 5 6 -0.01 -0.02 -0.01 0.01 0.05 0.06 -0.01 0.00 0.04 6 1 -0.05 0.04 0.01 0.07 -0.10 -0.10 -0.03 -0.01 -0.07 7 1 0.01 0.05 0.01 0.07 -0.17 -0.02 0.10 -0.07 0.01 8 1 0.10 -0.03 0.01 -0.17 0.11 -0.05 -0.04 0.07 -0.06 9 1 0.13 0.02 -0.01 -0.16 0.08 0.00 -0.37 -0.00 -0.00 10 1 -0.12 0.03 -0.03 0.50 -0.10 0.05 0.23 -0.02 0.02 11 1 -0.26 -0.15 -0.05 0.03 0.04 0.00 0.03 0.25 0.08 12 1 0.52 -0.27 0.20 0.46 0.03 -0.11 0.06 0.10 -0.28 13 1 -0.49 0.15 -0.13 0.39 0.03 -0.02 -0.12 0.07 -0.04 14 1 -0.15 0.15 0.10 -0.25 0.11 0.16 0.47 0.17 -0.10 15 1 0.09 -0.02 0.26 -0.07 -0.04 0.04 0.05 -0.07 0.26 16 1 0.07 0.10 -0.05 -0.10 0.16 -0.25 0.28 -0.14 0.39 22 23 24 A A A Frequencies -- 1330.2948 1338.9422 1379.0196 Red. masses -- 1.2176 1.0797 1.2266 Frc consts -- 1.2695 1.1405 1.3744 IR Inten -- 17.6046 54.8113 9.5445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.03 -0.02 -0.00 0.01 0.01 0.03 0.02 2 6 -0.01 0.05 -0.01 0.02 0.03 -0.01 0.02 0.01 0.04 3 6 -0.04 0.02 0.03 -0.01 0.03 -0.05 0.02 -0.06 -0.00 4 6 -0.06 -0.01 0.00 0.00 0.01 0.00 -0.11 0.01 0.00 5 6 0.01 0.01 -0.04 0.00 0.00 0.03 0.01 0.03 -0.01 6 1 0.08 -0.04 0.06 -0.01 -0.01 -0.04 0.10 -0.08 0.02 7 1 -0.10 0.03 -0.03 0.07 -0.05 0.01 -0.01 -0.10 -0.04 8 1 0.03 -0.08 0.08 -0.05 0.06 -0.04 -0.01 -0.04 0.09 9 1 0.60 0.02 -0.01 -0.34 0.02 0.02 0.40 -0.02 -0.03 10 1 -0.05 0.00 -0.01 0.28 0.04 -0.04 0.47 0.00 0.00 11 1 0.03 -0.22 -0.05 0.15 -0.41 -0.19 -0.08 0.17 0.08 12 1 0.28 -0.07 0.14 -0.02 -0.33 0.52 -0.00 0.05 -0.17 13 1 0.39 -0.00 0.14 -0.10 0.00 0.09 -0.31 0.07 -0.14 14 1 0.32 0.13 -0.05 0.11 -0.18 -0.12 -0.03 -0.38 -0.18 15 1 -0.03 -0.08 0.09 -0.11 0.03 -0.22 -0.20 0.09 -0.35 16 1 0.24 0.01 0.25 0.11 -0.00 0.14 0.06 -0.06 0.11 25 26 27 A A A Frequencies -- 1399.6883 1417.0520 1462.3694 Red. masses -- 1.1908 1.2283 1.2560 Frc consts -- 1.3745 1.4532 1.5826 IR Inten -- 19.7524 4.9298 39.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.05 -0.05 0.01 2 6 0.03 -0.02 -0.04 0.01 -0.01 -0.01 -0.08 0.00 0.03 3 6 0.06 0.00 -0.02 -0.00 0.01 0.00 0.10 -0.01 -0.02 4 6 -0.09 0.01 0.02 0.02 -0.01 0.00 -0.02 0.00 0.01 5 6 0.02 0.02 -0.00 -0.12 0.07 -0.02 -0.00 0.00 -0.00 6 1 0.03 0.00 0.02 0.31 -0.46 0.15 -0.00 0.02 0.05 7 1 -0.01 -0.07 -0.02 0.51 -0.21 -0.14 0.06 -0.03 -0.01 8 1 -0.07 -0.03 0.06 0.52 -0.09 0.21 -0.02 -0.03 0.04 9 1 0.16 -0.03 -0.01 -0.05 0.02 0.01 -0.03 0.02 0.02 10 1 0.44 0.05 -0.03 -0.05 0.00 -0.02 0.09 0.05 -0.05 11 1 0.01 -0.06 -0.04 0.02 -0.01 -0.01 -0.08 0.08 0.01 12 1 -0.43 -0.08 0.17 -0.02 -0.00 0.02 -0.29 -0.01 0.01 13 1 -0.15 -0.08 0.14 -0.01 -0.01 0.01 0.26 0.03 -0.06 14 1 -0.03 0.37 0.18 -0.01 0.03 0.02 -0.05 -0.02 0.02 15 1 0.16 -0.07 0.44 0.01 -0.01 0.04 0.50 0.01 -0.33 16 1 -0.20 -0.09 -0.16 -0.03 -0.02 -0.02 0.25 0.60 0.03 28 29 30 A A A Frequencies -- 1479.8802 1490.1187 1498.2718 Red. masses -- 1.0534 1.0441 1.0721 Frc consts -- 1.3593 1.3660 1.4179 IR Inten -- 3.7955 14.0683 14.6256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 4 6 0.02 -0.05 0.02 -0.00 -0.03 -0.01 0.02 0.05 -0.03 5 6 0.01 0.02 -0.00 -0.00 -0.02 -0.04 0.02 0.03 -0.02 6 1 -0.15 0.17 -0.16 0.04 0.18 0.64 -0.15 0.30 0.10 7 1 -0.14 -0.40 -0.12 0.46 0.21 0.01 0.05 -0.44 -0.16 8 1 0.01 -0.21 0.31 -0.45 -0.07 0.04 -0.17 -0.32 0.44 9 1 -0.04 0.50 0.19 -0.02 0.20 0.06 -0.07 -0.36 -0.15 10 1 -0.06 0.30 -0.45 0.03 0.07 -0.14 -0.06 -0.22 0.34 11 1 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.01 12 1 0.01 0.01 -0.03 0.03 0.01 -0.02 0.03 -0.01 0.02 13 1 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 14 1 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 15 1 -0.03 0.00 0.01 -0.06 0.00 0.02 -0.01 -0.00 -0.00 16 1 -0.01 -0.04 0.00 -0.01 -0.06 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1529.7528 2764.9314 2906.5595 Red. masses -- 1.9074 1.0674 1.0637 Frc consts -- 2.6299 4.8080 5.2948 IR Inten -- 89.5261 142.9617 102.6988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.01 0.00 0.00 -0.00 -0.02 0.03 -0.06 2 6 0.22 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 6 -0.13 0.01 0.02 -0.00 0.02 -0.07 0.00 -0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.06 0.06 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01 10 1 -0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.05 -0.04 0.01 0.09 -0.31 0.94 0.00 0.01 -0.04 12 1 0.34 0.02 -0.05 -0.01 -0.03 -0.04 0.00 -0.00 -0.00 13 1 -0.56 0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.01 0.01 14 1 -0.07 0.13 0.09 0.02 -0.02 0.04 0.27 -0.43 0.84 15 1 0.51 -0.02 -0.11 0.00 0.01 -0.00 -0.01 0.13 0.01 16 1 -0.04 0.39 -0.11 0.01 0.00 -0.01 0.05 -0.02 -0.07 34 35 36 A A A Frequencies -- 3030.2456 3044.5022 3068.4053 Red. masses -- 1.0362 1.0593 1.0622 Frc consts -- 5.6057 5.7850 5.8925 IR Inten -- 26.8727 22.8480 8.5975 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 -0.05 -0.02 0.05 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 -0.01 0.00 -0.00 0.06 -0.02 -0.00 -0.00 -0.01 5 6 -0.04 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 6 1 0.36 0.27 -0.10 0.11 0.08 -0.03 0.00 0.00 0.00 7 1 0.04 -0.18 0.61 0.00 -0.01 0.02 -0.00 0.01 -0.02 8 1 0.01 -0.48 -0.36 -0.00 -0.03 -0.02 0.00 -0.02 -0.01 9 1 -0.00 0.02 -0.08 0.03 -0.21 0.68 0.00 -0.01 0.04 10 1 -0.00 0.05 0.03 0.00 -0.54 -0.41 -0.00 0.03 0.02 11 1 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 12 1 -0.00 0.01 0.01 0.00 0.06 0.03 -0.00 -0.05 -0.03 13 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 0.05 -0.08 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.44 0.08 16 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.62 -0.26 -0.56 37 38 39 A A A Frequencies -- 3071.7934 3083.7884 3097.8369 Red. masses -- 1.0994 1.0897 1.1034 Frc consts -- 6.1119 6.1055 6.2388 IR Inten -- 0.0854 6.0689 52.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.00 -0.06 -0.04 -0.00 -0.02 -0.01 4 6 -0.00 -0.02 -0.07 0.00 -0.01 -0.01 -0.00 -0.02 -0.06 5 6 -0.00 0.01 0.04 0.00 0.02 0.04 0.00 -0.02 -0.07 6 1 0.02 0.02 0.00 -0.02 -0.01 0.01 -0.07 -0.05 0.01 7 1 -0.02 0.10 -0.32 -0.02 0.10 -0.31 0.04 -0.16 0.50 8 1 0.01 -0.30 -0.21 0.01 -0.27 -0.19 -0.01 0.40 0.28 9 1 0.02 -0.17 0.50 0.00 -0.03 0.07 0.02 -0.14 0.41 10 1 -0.00 0.43 0.30 0.00 0.13 0.10 -0.00 0.37 0.26 11 1 -0.00 0.01 0.00 0.00 -0.03 0.02 -0.00 -0.01 0.02 12 1 -0.02 -0.36 -0.22 0.05 0.73 0.44 0.02 0.23 0.14 13 1 0.00 0.02 0.01 -0.00 -0.10 -0.04 -0.00 -0.05 -0.02 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.04 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 16 1 -0.05 0.02 0.05 0.01 -0.00 -0.01 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3101.6404 3138.9325 3165.2495 Red. masses -- 1.1012 1.0926 1.1043 Frc consts -- 6.2419 6.3427 6.5185 IR Inten -- 35.6137 0.1905 4.5751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.03 -0.08 -0.03 2 6 0.00 0.00 0.00 -0.00 -0.08 -0.03 0.00 -0.03 -0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.05 -0.07 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.69 0.49 -0.19 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.03 0.07 -0.28 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.29 0.23 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.02 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 10 1 -0.00 0.09 0.06 0.00 0.03 0.02 0.00 0.01 0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 12 1 0.00 0.03 0.02 0.00 0.10 0.06 -0.00 0.02 0.01 13 1 -0.00 -0.01 -0.00 0.01 0.89 0.30 0.01 0.30 0.11 14 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.07 15 1 0.00 0.00 0.00 0.01 -0.28 -0.04 -0.01 0.83 0.13 16 1 0.00 -0.00 -0.00 0.09 -0.04 -0.09 -0.30 0.12 0.28 ------------------- - Thermochemistry - ------------------- Temperature 368.000 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 -- 91.411439 915.091836 950.746372 X 0.999995 -0.001099 0.003002 Y 0.001017 0.999631 0.027130 Z -0.003031 -0.027126 0.999627 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.94752 0.09465 0.09110 Rotational constants (GHZ): 19.74306 1.97220 1.89824 Zero-point vibrational energy 380675.1 (Joules/Mol) 90.98353 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.58 173.39 279.75 293.38 356.71 (Kelvin) 549.75 613.99 811.04 1019.97 1075.40 1262.64 1326.70 1384.62 1494.67 1533.42 1569.10 1671.04 1733.29 1810.94 1846.22 1887.29 1914.00 1926.44 1984.10 2013.84 2038.82 2104.02 2129.22 2143.95 2155.68 2200.97 3978.12 4181.89 4359.85 4380.36 4414.75 4419.63 4436.88 4457.10 4462.57 4516.22 4554.09 Zero-point correction= 0.144991 (Hartree/Particle) Thermal correction to Energy= 0.155381 Thermal correction to Enthalpy= 0.156546 Thermal correction to Gibbs Free Energy= 0.104974 Sum of electronic and zero-point Energies= -196.847198 Sum of electronic and thermal Energies= -196.836808 Sum of electronic and thermal Enthalpies= -196.835643 Sum of electronic and thermal Free Energies= -196.887215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.503 30.318 87.941 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.746 Rotational 1.097 2.981 26.506 Vibrational 95.309 24.357 21.689 Vibration 1 0.736 1.974 4.513 Vibration 2 0.745 1.951 3.501 Vibration 3 0.766 1.894 2.579 Vibration 4 0.770 1.885 2.489 Vibration 5 0.788 1.839 2.125 Vibration 6 0.862 1.655 1.365 Vibration 7 0.894 1.584 1.186 Vibration 8 1.006 1.346 0.776 Vibration 9 1.149 1.087 0.496 Vibration 10 1.190 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.759258D-39 -39.119611 -90.076232 Total V=0 0.818657D+15 14.913102 34.338686 Vib (Bot) 0.137561D-51 -51.861504 -119.415526 Vib (Bot) 1 0.354096D+01 0.549121 1.264399 Vib (Bot) 2 0.210290D+01 0.322818 0.743317 Vib (Bot) 3 0.128430D+01 0.108665 0.250211 Vib (Bot) 4 0.122174D+01 0.086977 0.200273 Vib (Bot) 5 0.992340D+00 -0.003339 -0.007689 Vib (Bot) 6 0.610981D+00 -0.213973 -0.492690 Vib (Bot) 7 0.535097D+00 -0.271567 -0.625307 Vib (Bot) 8 0.373440D+00 -0.427780 -0.984999 Vib (Bot) 9 0.266808D+00 -0.573801 -1.321225 Vib (Bot) 10 0.245165D+00 -0.610541 -1.405824 Vib (V=0) 0.148323D+03 2.171208 4.999392 Vib (V=0) 1 0.407609D+01 0.610244 1.405138 Vib (V=0) 2 0.266152D+01 0.425130 0.978899 Vib (V=0) 3 0.187819D+01 0.273740 0.630311 Vib (V=0) 4 0.182009D+01 0.260093 0.598886 Vib (V=0) 5 0.161119D+01 0.207146 0.476972 Vib (V=0) 6 0.128949D+01 0.110419 0.254248 Vib (V=0) 7 0.123234D+01 0.090732 0.208919 Vib (V=0) 8 0.112406D+01 0.050791 0.116952 Vib (V=0) 9 0.106673D+01 0.028056 0.064601 Vib (V=0) 10 0.105687D+01 0.024022 0.055313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.398716D+08 7.600663 17.501174 Rotational 0.138430D+06 5.141230 11.838120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017119 -0.000005806 0.000008701 2 6 -0.000021605 -0.000008041 -0.000004846 3 6 -0.000000519 0.000012083 0.000007906 4 6 0.000013268 0.000010398 -0.000010209 5 6 0.000002530 0.000003531 0.000000520 6 1 0.000005451 0.000021205 -0.000002806 7 1 -0.000008785 -0.000006156 0.000006962 8 1 0.000015405 -0.000005875 -0.000014838 9 1 0.000013484 0.000028638 -0.000010292 10 1 -0.000011680 0.000026518 0.000014590 11 1 -0.000011180 -0.000026302 0.000007912 12 1 0.000006659 -0.000018041 -0.000010494 13 1 -0.000007765 0.000013708 0.000017800 14 1 0.000016972 0.000004223 -0.000002625 15 1 0.000006187 -0.000029778 -0.000014365 16 1 -0.000001304 -0.000020306 0.000006085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029778 RMS 0.000013460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011377 RMS 0.000003537 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 --- 0.00136 0.00191 0.00239 0.00516 0.01164 Eigenvalues --- 0.02315 0.03455 0.03623 0.03784 0.03856 Eigenvalues --- 0.04442 0.04525 0.04951 0.06253 0.07153 Eigenvalues --- 0.09683 0.10194 0.11784 0.11995 0.12231 Eigenvalues --- 0.12427 0.12787 0.13454 0.16006 0.16101 Eigenvalues --- 0.18244 0.20832 0.27038 0.27566 0.29571 Eigenvalues --- 0.30308 0.32895 0.33161 0.33338 0.33436 Eigenvalues --- 0.33733 0.33873 0.34369 0.34644 0.34851 Eigenvalues --- 0.35614 0.39516 Angle between quadratic step and forces= 72.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067793 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71756 -0.00000 0.00000 0.00003 0.00003 2.71759 R2 2.10243 -0.00000 0.00000 -0.00003 -0.00003 2.10240 R3 2.05394 0.00000 0.00000 0.00002 0.00002 2.05396 R4 2.06426 0.00000 0.00000 -0.00001 -0.00001 2.06426 R5 2.70010 0.00001 0.00000 -0.00002 -0.00002 2.70008 R6 2.05961 -0.00000 0.00000 -0.00001 -0.00001 2.05960 R7 2.90126 -0.00000 0.00000 -0.00005 -0.00005 2.90121 R8 2.13438 0.00001 0.00000 0.00012 0.00012 2.13450 R9 2.06329 -0.00000 0.00000 -0.00002 -0.00002 2.06327 R10 2.88558 -0.00000 0.00000 0.00000 0.00000 2.88558 R11 2.06420 0.00000 0.00000 0.00001 0.00001 2.06422 R12 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 R13 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R14 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R15 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 A1 1.77786 -0.00000 0.00000 0.00001 0.00001 1.77787 A2 2.00478 0.00001 0.00000 -0.00003 -0.00003 2.00475 A3 1.96249 -0.00000 0.00000 0.00001 0.00001 1.96250 A4 1.89195 -0.00000 0.00000 -0.00006 -0.00006 1.89189 A5 1.81078 0.00001 0.00000 0.00023 0.00023 1.81101 A6 1.99022 -0.00001 0.00000 -0.00012 -0.00012 1.99010 A7 2.19184 -0.00001 0.00000 -0.00004 -0.00004 2.19180 A8 2.04290 0.00001 0.00000 0.00009 0.00009 2.04299 A9 2.04813 -0.00000 0.00000 -0.00005 -0.00005 2.04808 A10 2.07131 0.00000 0.00000 0.00014 0.00014 2.07145 A11 1.64476 -0.00000 0.00000 -0.00039 -0.00039 1.64437 A12 1.97058 -0.00000 0.00000 0.00007 0.00007 1.97064 A13 1.89163 0.00000 0.00000 -0.00002 -0.00002 1.89161 A14 2.00786 -0.00000 0.00000 0.00003 0.00003 2.00788 A15 1.81846 0.00000 0.00000 0.00007 0.00007 1.81853 A16 1.95828 0.00001 0.00000 0.00012 0.00012 1.95840 A17 1.87829 -0.00000 0.00000 -0.00011 -0.00011 1.87818 A18 1.90733 0.00000 0.00000 0.00006 0.00006 1.90739 A19 1.92103 -0.00000 0.00000 -0.00001 -0.00001 1.92102 A20 1.92791 -0.00000 0.00000 -0.00003 -0.00003 1.92788 A21 1.86817 0.00000 0.00000 -0.00003 -0.00003 1.86814 A22 1.92209 -0.00000 0.00000 -0.00002 -0.00002 1.92207 A23 1.94324 -0.00000 0.00000 -0.00000 -0.00000 1.94324 A24 1.94256 0.00000 0.00000 0.00002 0.00002 1.94258 A25 1.88511 0.00000 0.00000 -0.00000 -0.00000 1.88511 A26 1.88198 -0.00000 0.00000 -0.00001 -0.00001 1.88198 A27 1.88672 0.00000 0.00000 0.00001 0.00001 1.88673 D1 -1.88507 0.00000 0.00000 0.00009 0.00009 -1.88498 D2 1.28401 0.00000 0.00000 0.00026 0.00026 1.28427 D3 0.15570 0.00000 0.00000 0.00001 0.00001 0.15572 D4 -2.95840 0.00000 0.00000 0.00018 0.00018 -2.95822 D5 2.47023 -0.00001 0.00000 -0.00018 -0.00018 2.47005 D6 -0.64387 -0.00001 0.00000 -0.00002 -0.00002 -0.64389 D7 2.67098 -0.00000 0.00000 0.00005 0.00005 2.67104 D8 -1.62884 -0.00000 0.00000 -0.00017 -0.00017 -1.62901 D9 0.24473 -0.00000 0.00000 -0.00026 -0.00026 0.24447 D10 -0.49817 -0.00000 0.00000 -0.00011 -0.00011 -0.49828 D11 1.48519 -0.00000 0.00000 -0.00033 -0.00033 1.48486 D12 -2.92442 -0.00000 0.00000 -0.00043 -0.00043 -2.92485 D13 2.91457 -0.00000 0.00000 -0.00126 -0.00126 2.91331 D14 -1.25280 -0.00000 0.00000 -0.00127 -0.00127 -1.25408 D15 0.77003 -0.00000 0.00000 -0.00134 -0.00134 0.76869 D16 1.06984 0.00000 0.00000 -0.00083 -0.00083 1.06901 D17 -3.09753 0.00000 0.00000 -0.00085 -0.00085 -3.09838 D18 -1.07470 -0.00000 0.00000 -0.00092 -0.00092 -1.07562 D19 -0.95698 -0.00000 0.00000 -0.00092 -0.00092 -0.95790 D20 1.15883 -0.00000 0.00000 -0.00093 -0.00093 1.15790 D21 -3.10152 -0.00000 0.00000 -0.00100 -0.00100 -3.10253 D22 3.10957 -0.00000 0.00000 -0.00036 -0.00036 3.10921 D23 -1.08303 -0.00000 0.00000 -0.00037 -0.00037 -1.08341 D24 1.02334 -0.00000 0.00000 -0.00035 -0.00035 1.02300 D25 1.01850 -0.00000 0.00000 -0.00029 -0.00029 1.01822 D26 3.10908 -0.00000 0.00000 -0.00030 -0.00030 3.10878 D27 -1.06772 -0.00000 0.00000 -0.00028 -0.00028 -1.06800 D28 -1.04074 0.00000 0.00000 -0.00022 -0.00022 -1.04096 D29 1.04984 0.00000 0.00000 -0.00024 -0.00024 1.04961 D30 -3.12696 0.00000 0.00000 -0.00021 -0.00021 -3.12717 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.508212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 -DE/DX = 0.0 ! ! R2 R(1,14) 1.1126 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4288 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1295 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,5) 1.527 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(5,6) 1.091 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,14) 101.864 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.8654 -DE/DX = 0.0 ! ! A3 A(2,1,16) 112.4423 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.4007 -DE/DX = 0.0 ! ! A5 A(14,1,16) 103.7501 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5832 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.0496 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.3495 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6773 -DE/DX = 0.0 ! ! A11 A(2,3,11) 94.2378 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.9057 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.3825 -DE/DX = 0.0 ! ! A14 A(4,3,12) 115.0416 -DE/DX = 0.0 ! ! A15 A(11,3,12) 104.1902 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.2014 -DE/DX = 0.0 ! ! A17 A(3,4,9) 107.6179 -DE/DX = 0.0 ! ! A18 A(3,4,10) 109.2819 -DE/DX = 0.0 ! ! A19 A(5,4,9) 110.0669 -DE/DX = 0.0 ! ! A20 A(5,4,10) 110.4611 -DE/DX = 0.0 ! ! A21 A(9,4,10) 107.0384 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.1278 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.3395 -DE/DX = 0.0 ! ! A24 A(4,5,8) 111.3003 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.0089 -DE/DX = 0.0 ! ! A26 A(6,5,8) 107.8297 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.1012 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -108.0065 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 73.5684 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 8.9212 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -169.5039 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 141.534 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -36.8911 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 153.036 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -93.3254 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 14.022 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) -28.5432 -DE/DX = 0.0 ! ! D11 D(13,2,3,11) 85.0954 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -167.5572 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 166.9925 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -71.7803 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 44.1195 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) 61.2971 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -177.4757 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) -61.5759 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -54.8311 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 66.3961 -DE/DX = 0.0 ! ! D21 D(12,3,4,10) -177.7041 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 178.1652 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -62.0533 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 58.6333 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 58.3559 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 178.1374 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.176 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -59.6298 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 60.1517 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -179.1617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214768D+01 0.545885D+01 0.182088D+02 x -0.118899D+01 -0.302212D+01 -0.100807D+02 y -0.296784D+00 -0.754350D+00 -0.251624D+01 z -0.176373D+01 -0.448295D+01 -0.149535D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.737333D+02 0.109261D+02 0.121570D+02 aniso 0.313464D+02 0.464505D+01 0.516832D+01 xx 0.746829D+02 0.110669D+02 0.123135D+02 yx 0.106150D+01 0.157299D+00 0.175018D+00 yy 0.618547D+02 0.916592D+01 0.101985D+02 zx 0.137773D+02 0.204159D+01 0.227157D+01 zy -0.242218D+01 -0.358930D+00 -0.399363D+00 zz 0.846623D+02 0.125457D+02 0.139589D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01716456 -0.03350812 -0.05818084 6 -0.94232351 1.17533124 -2.29496519 6 0.00910492 0.83057482 -4.79825770 6 -1.79159718 1.22480371 -7.03864586 6 -0.38521831 1.38155124 -9.55341850 1 -1.72638625 1.59974282 -11.10391066 1 0.90447847 2.99284299 -9.59365916 1 0.71475969 -0.32928528 -9.90527145 1 -3.11359913 -0.36031208 -7.06407560 1 -2.90391196 2.93498897 -6.72625539 1 1.33209380 2.50233453 -4.69578658 1 1.26447251 -0.79856202 -4.96296472 1 -2.49860046 2.50169704 -2.04852071 1 -1.51158227 -1.40888511 0.37942677 1 1.76870306 -1.07327206 -0.32215110 1 0.02596882 1.22686898 1.57661262 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214768D+01 0.545885D+01 0.182088D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.214768D+01 0.545885D+01 0.182088D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.737333D+02 0.109261D+02 0.121570D+02 aniso 0.313464D+02 0.464505D+01 0.516832D+01 xx 0.648445D+02 0.960896D+01 0.106914D+02 yx -0.222194D+01 -0.329257D+00 -0.366348D+00 yy 0.630470D+02 0.934260D+01 0.103950D+02 zx -0.109108D+01 -0.161682D+00 -0.179896D+00 zy -0.576261D+01 -0.853931D+00 -0.950127D+00 zz 0.933084D+02 0.138269D+02 0.153845D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C5H11(+1) 2-pentyl carbocation (H2O, 95C)\\1,1\C,0.023 8544279,0.0214188036,0.0178049861\C,0.2837261708,-0.4266683098,1.35934 4107\C,1.428176953,-0.0842371219,2.1432664415\C,1.3007594291,-0.086808 0124,3.6732460602\C,2.6599552258,-0.0162522315,4.3655472425\H,2.528762 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CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 17 minutes 47.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.6 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:56:53 2025.