Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672889/Gau-1066.inp" -scrdir="/scratch/webmo-13362/672889/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1067. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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) UW-Bootcamp tert-butylcation -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 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 1.46326 B2 1.4702 B3 1.08985 B4 1.10459 B5 1.09848 B6 1.46014 B7 1.5219 B8 1.08958 B9 1.09181 B10 1.08992 B11 1.11119 B12 1.10335 B13 1.09958 B14 1.13595 B15 1.12673 A1 118.86356 A2 113.61987 A3 108.72499 A4 109.75667 A5 122.59029 A6 120.76904 A7 109.23274 A8 111.67413 A9 111.96816 A10 111.93119 A11 112.60486 A12 114.17542 A13 105.88138 A14 110.94164 D1 175.9789 D2 -61.40569 D3 52.21384 D4 179.58127 D5 0.83185 D6 179.84653 D7 -61.27162 D8 61.01969 D9 56.78364 D10 -54.70099 D11 169.45042 D12 -70.18315 D13 41.59113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4633 estimate D2E/DX2 ! ! R2 R(1,14) 1.0996 estimate D2E/DX2 ! ! R3 R(1,15) 1.136 estimate D2E/DX2 ! ! R4 R(1,16) 1.1267 estimate D2E/DX2 ! ! R5 R(2,3) 1.4702 estimate D2E/DX2 ! ! R6 R(2,7) 1.4601 estimate D2E/DX2 ! ! R7 R(3,4) 1.0899 estimate D2E/DX2 ! ! R8 R(3,5) 1.1046 estimate D2E/DX2 ! ! R9 R(3,6) 1.0985 estimate D2E/DX2 ! ! R10 R(7,8) 1.5219 estimate D2E/DX2 ! ! R11 R(7,12) 1.1112 estimate D2E/DX2 ! ! R12 R(7,13) 1.1033 estimate D2E/DX2 ! ! R13 R(8,9) 1.0896 estimate D2E/DX2 ! ! R14 R(8,10) 1.0918 estimate D2E/DX2 ! ! R15 R(8,11) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,14) 114.1754 estimate D2E/DX2 ! ! A2 A(2,1,15) 105.8814 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.9416 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.3611 estimate D2E/DX2 ! ! A5 A(14,1,16) 112.1196 estimate D2E/DX2 ! ! A6 A(15,1,16) 103.6163 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8636 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.5903 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.5449 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.6199 estimate D2E/DX2 ! ! A11 A(2,3,5) 108.725 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.7567 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.8208 estimate D2E/DX2 ! ! A14 A(4,3,6) 110.1096 estimate D2E/DX2 ! ! A15 A(5,3,6) 104.3949 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.769 estimate D2E/DX2 ! ! A17 A(2,7,12) 104.1092 estimate D2E/DX2 ! ! A18 A(2,7,13) 105.2753 estimate D2E/DX2 ! ! A19 A(8,7,12) 111.9312 estimate D2E/DX2 ! ! A20 A(8,7,13) 112.6049 estimate D2E/DX2 ! ! A21 A(12,7,13) 99.7928 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.2327 estimate D2E/DX2 ! ! A23 A(7,8,10) 111.6741 estimate D2E/DX2 ! ! A24 A(7,8,11) 111.9682 estimate D2E/DX2 ! ! A25 A(9,8,10) 107.5866 estimate D2E/DX2 ! ! A26 A(9,8,11) 107.3958 estimate D2E/DX2 ! ! A27 A(10,8,11) 108.7988 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 169.4504 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -10.9683 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -70.1831 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 109.3981 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 41.5911 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -138.8276 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.9789 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -61.4057 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 52.2138 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -3.6195 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 118.9959 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -127.3845 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.8319 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 127.5481 estimate D2E/DX2 ! ! D15 D(1,2,7,13) -127.948 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -179.5856 estimate D2E/DX2 ! ! D17 D(3,2,7,12) -52.8693 estimate D2E/DX2 ! ! D18 D(3,2,7,13) 51.6346 estimate D2E/DX2 ! ! D19 D(2,7,8,9) 179.8465 estimate D2E/DX2 ! ! D20 D(2,7,8,10) -61.2716 estimate D2E/DX2 ! ! D21 D(2,7,8,11) 61.0197 estimate D2E/DX2 ! ! D22 D(12,7,8,9) 56.7836 estimate D2E/DX2 ! ! D23 D(12,7,8,10) 175.6655 estimate D2E/DX2 ! ! D24 D(12,7,8,11) -62.0432 estimate D2E/DX2 ! ! D25 D(13,7,8,9) -54.701 estimate D2E/DX2 ! ! D26 D(13,7,8,10) 64.1809 estimate D2E/DX2 ! ! D27 D(13,7,8,11) -173.5278 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= 79 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 1.463263 3 6 0 1.287560 0.000000 2.172967 4 1 0 1.189143 0.070022 3.256108 5 1 0 1.839802 -0.918530 1.905660 6 1 0 1.918526 0.817033 1.797462 7 6 0 -1.230200 0.008991 2.249736 8 6 0 -2.590556 -0.000053 1.567443 9 1 0 -3.372624 0.006071 2.326068 10 1 0 -2.732789 0.881989 0.939896 11 1 0 -2.734979 -0.891869 0.957748 12 1 0 -1.110922 -0.846323 2.948986 13 1 0 -1.116436 0.847510 2.957777 14 1 0 -0.986185 -0.183661 -0.450312 15 1 0 0.370405 1.027890 -0.310849 16 1 0 0.787018 -0.698530 -0.402712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463263 0.000000 3 C 2.525786 1.470201 0.000000 4 H 3.467160 2.152500 1.089855 0.000000 5 H 2.803589 2.103398 1.104591 1.795634 0.000000 6 H 2.753026 2.111865 1.098483 1.793787 1.740713 7 C 2.564135 1.460142 2.518947 2.621017 3.225461 8 C 3.027847 2.592650 3.925105 4.140365 4.537187 9 H 4.096977 3.481244 4.662702 4.656047 5.310463 10 H 3.021497 2.918896 4.296693 4.626627 5.008309 11 H 3.031966 2.920802 4.295696 4.648270 4.672031 12 H 3.262963 2.039064 2.659170 2.494857 3.130578 13 H 3.273094 2.048969 2.667095 2.451363 3.600721 14 H 1.099578 2.160570 3.476383 4.305108 3.751911 15 H 1.135951 2.083562 2.840259 3.782991 3.295541 16 H 1.126729 2.142243 2.715254 3.760231 2.546632 6 7 8 9 10 6 H 0.000000 7 C 3.282067 0.000000 8 C 4.588285 1.521898 0.000000 9 H 5.378973 2.143785 1.089577 0.000000 10 H 4.730155 2.176139 1.091807 1.760140 0.000000 11 H 5.027979 2.178334 1.089918 1.756469 1.773949 12 H 3.642845 1.111188 2.194118 2.495976 3.107082 13 H 3.249347 1.103349 2.196457 2.489470 2.585658 14 H 3.806733 2.717889 2.584387 3.665975 2.473644 15 H 2.624141 3.186956 3.654030 4.691237 3.348949 16 H 2.901380 3.406646 3.972076 5.024472 4.085300 11 12 13 14 15 11 H 0.000000 12 H 2.569954 0.000000 13 H 3.105678 1.693865 0.000000 14 H 2.354246 3.465531 3.563053 0.000000 15 H 3.864999 4.041476 3.595434 1.824182 0.000000 16 H 3.780568 3.854595 4.160079 1.847052 1.778350 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 0.566708 1.460406 -0.009918 2 6 0 0.516052 -0.001968 -0.004020 3 6 0 1.778272 -0.755813 -0.000976 4 1 0 1.642417 -1.834606 0.073397 5 1 0 2.339439 -0.511491 -0.920497 6 1 0 2.421856 -0.399084 0.814627 7 6 0 -0.740637 -0.745340 0.007964 8 6 0 -2.076558 -0.016405 -0.004023 9 1 0 -2.884419 -0.747470 0.005046 10 1 0 -2.196984 0.619242 0.875462 11 1 0 -2.199785 0.594323 -0.898310 12 1 0 -0.645635 -1.451743 -0.844507 13 1 0 -0.651455 -1.453507 0.849347 14 1 0 -0.403296 1.943844 -0.195533 15 1 0 0.947648 1.762389 1.016764 16 1 0 1.367197 1.832812 -0.709952 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7794068 3.4722421 2.5496926 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 183.5719315343 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. 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 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. SCF Done: E(RB3LYP) = -196.926303753 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0056 ********************************************************************** 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 -- -10.48779 -10.38758 -10.38618 -10.37850 -10.33315 Alpha occ. eigenvalues -- -1.06296 -0.95212 -0.92015 -0.84298 -0.74245 Alpha occ. eigenvalues -- -0.68126 -0.67502 -0.65430 -0.62070 -0.59521 Alpha occ. eigenvalues -- -0.58977 -0.58489 -0.55887 -0.54261 -0.53979 Alpha virt. eigenvalues -- -0.31600 -0.15965 -0.11940 -0.11804 -0.10920 Alpha virt. eigenvalues -- -0.09987 -0.09040 -0.08556 -0.08011 -0.06806 Alpha virt. eigenvalues -- -0.06410 -0.04802 -0.04678 -0.03763 -0.03230 Alpha virt. eigenvalues -- -0.02729 -0.02051 -0.00839 0.00237 0.00511 Alpha virt. eigenvalues -- 0.01070 0.02308 0.03078 0.04591 0.05371 Alpha virt. eigenvalues -- 0.05785 0.06528 0.06714 0.07641 0.08086 Alpha virt. eigenvalues -- 0.10421 0.11064 0.11868 0.13066 0.14967 Alpha virt. eigenvalues -- 0.15993 0.21318 0.23658 0.24438 0.26887 Alpha virt. eigenvalues -- 0.28142 0.29073 0.30384 0.31328 0.32433 Alpha virt. eigenvalues -- 0.34664 0.35901 0.36548 0.36720 0.37547 Alpha virt. eigenvalues -- 0.39279 0.40821 0.41641 0.42144 0.42481 Alpha virt. eigenvalues -- 0.44161 0.44469 0.47078 0.47211 0.50233 Alpha virt. eigenvalues -- 0.50909 0.53365 0.54262 0.54958 0.58838 Alpha virt. eigenvalues -- 0.62293 0.64521 0.68385 0.69781 0.71037 Alpha virt. eigenvalues -- 0.75995 0.77937 0.78290 0.81139 0.84736 Alpha virt. eigenvalues -- 0.86190 0.91478 0.93431 0.96125 0.97630 Alpha virt. eigenvalues -- 0.99052 1.01964 1.06435 1.09426 1.10776 Alpha virt. eigenvalues -- 1.12540 1.13156 1.14352 1.18369 1.25366 Alpha virt. eigenvalues -- 1.26866 1.29069 1.30792 1.36806 1.45403 Alpha virt. eigenvalues -- 1.47974 1.52268 1.55086 1.59510 1.60198 Alpha virt. eigenvalues -- 1.62151 1.66007 1.70649 1.72993 1.79309 Alpha virt. eigenvalues -- 1.81176 1.87828 1.93324 1.94326 1.96912 Alpha virt. eigenvalues -- 2.00436 2.01023 2.04694 2.06909 2.08524 Alpha virt. eigenvalues -- 2.10097 2.12650 2.14590 2.16022 2.19821 Alpha virt. eigenvalues -- 2.21293 2.22174 2.24979 2.29003 2.31907 Alpha virt. eigenvalues -- 2.44085 2.44793 2.47146 2.48767 2.50789 Alpha virt. eigenvalues -- 2.56017 2.57651 2.59734 2.64706 2.66663 Alpha virt. eigenvalues -- 2.70680 2.72662 2.82199 2.84610 2.89221 Alpha virt. eigenvalues -- 2.94973 2.97857 3.02187 3.05197 3.08080 Alpha virt. eigenvalues -- 3.10455 3.14980 3.16415 3.21112 3.22684 Alpha virt. eigenvalues -- 3.25883 3.29371 3.31329 3.31554 3.32371 Alpha virt. eigenvalues -- 3.35039 3.37604 3.38983 3.42008 3.45482 Alpha virt. eigenvalues -- 3.46078 3.54734 3.64139 3.65088 3.74926 Alpha virt. eigenvalues -- 3.84500 3.90943 3.97135 3.99539 4.03483 Alpha virt. eigenvalues -- 4.06537 4.07313 4.11257 4.29398 4.45431 Alpha virt. eigenvalues -- 4.53692 23.48119 23.69727 23.76744 23.84946 Alpha virt. eigenvalues -- 23.94884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.796068 0.270816 -0.354946 0.014950 -0.025158 -0.008015 2 C 0.270816 4.696932 0.087979 -0.054716 0.021658 0.011279 3 C -0.354946 0.087979 5.621190 0.415204 0.363339 0.353161 4 H 0.014950 -0.054716 0.415204 0.479006 -0.014974 -0.016667 5 H -0.025158 0.021658 0.363339 -0.014974 0.461034 -0.017860 6 H -0.008015 0.011279 0.353161 -0.016667 -0.017860 0.468716 7 C -0.001180 0.178033 -0.017791 -0.009700 -0.002709 0.006283 8 C -0.111639 0.123945 -0.037960 0.006555 0.001127 -0.000084 9 H 0.009717 0.006904 -0.003443 -0.000052 0.000004 0.000006 10 H -0.009396 -0.000455 0.005614 0.000024 -0.000035 0.000064 11 H -0.025705 0.011259 0.006209 0.000023 0.000074 -0.000029 12 H 0.000073 -0.025294 0.000989 0.001497 -0.002031 0.000990 13 H -0.002462 -0.027283 -0.005185 0.002072 0.001054 -0.001663 14 H 0.419376 -0.041329 0.013843 -0.000194 -0.000163 0.000129 15 H 0.331115 0.031309 -0.018624 -0.000183 0.000954 -0.000996 16 H 0.345702 -0.007517 -0.003757 0.000161 -0.000072 0.000338 7 8 9 10 11 12 1 C -0.001180 -0.111639 0.009717 -0.009396 -0.025705 0.000073 2 C 0.178033 0.123945 0.006904 -0.000455 0.011259 -0.025294 3 C -0.017791 -0.037960 -0.003443 0.005614 0.006209 0.000989 4 H -0.009700 0.006555 -0.000052 0.000024 0.000023 0.001497 5 H -0.002709 0.001127 0.000004 -0.000035 0.000074 -0.002031 6 H 0.006283 -0.000084 0.000006 0.000064 -0.000029 0.000990 7 C 5.551710 -0.014790 -0.005750 -0.050163 -0.052318 0.368751 8 C -0.014790 5.279842 0.375555 0.426000 0.431382 -0.023111 9 H -0.005750 0.375555 0.491513 -0.018249 -0.018617 -0.004430 10 H -0.050163 0.426000 -0.018249 0.519335 -0.031348 0.005817 11 H -0.052318 0.431382 -0.018617 -0.031348 0.517718 -0.004591 12 H 0.368751 -0.023111 -0.004430 0.005817 -0.004591 0.487074 13 H 0.378006 -0.018380 -0.004420 -0.004104 0.005566 -0.019726 14 H -0.020811 0.003039 0.000143 -0.001588 0.002321 -0.000167 15 H -0.001675 0.003675 -0.000019 -0.000106 0.000110 0.000159 16 H 0.022179 0.001511 -0.000012 0.000109 -0.000058 -0.000413 13 14 15 16 1 C -0.002462 0.419376 0.331115 0.345702 2 C -0.027283 -0.041329 0.031309 -0.007517 3 C -0.005185 0.013843 -0.018624 -0.003757 4 H 0.002072 -0.000194 -0.000183 0.000161 5 H 0.001054 -0.000163 0.000954 -0.000072 6 H -0.001663 0.000129 -0.000996 0.000338 7 C 0.378006 -0.020811 -0.001675 0.022179 8 C -0.018380 0.003039 0.003675 0.001511 9 H -0.004420 0.000143 -0.000019 -0.000012 10 H -0.004104 -0.001588 -0.000106 0.000109 11 H 0.005566 0.002321 0.000110 -0.000058 12 H -0.019726 -0.000167 0.000159 -0.000413 13 H 0.485718 0.000363 -0.000780 0.000043 14 H 0.000363 0.469557 -0.013373 -0.017965 15 H -0.000780 -0.013373 0.450027 -0.014122 16 H 0.000043 -0.017965 -0.014122 0.468150 Mulliken charges: 1 1 C -0.649317 2 C 0.716480 3 C -0.425821 4 H 0.176993 5 H 0.213758 6 H 0.204349 7 C -0.328076 8 C -0.446667 9 H 0.171153 10 H 0.158480 11 H 0.158004 12 H 0.214413 13 H 0.211180 14 H 0.186818 15 H 0.232528 16 H 0.205725 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024245 2 C 0.716480 3 C 0.169278 7 C 0.097517 8 C 0.040970 Electronic spatial extent (au): = 528.1801 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9167 Y= -0.0202 Z= 0.0876 Tot= 1.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1908 YY= -23.9743 ZZ= -29.0548 XY= 0.9700 XZ= 0.0570 YZ= 0.2687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2158 YY= 0.4323 ZZ= -4.6482 XY= 0.9700 XZ= 0.0570 YZ= 0.2687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6257 YYY= 1.6888 ZZZ= 0.5721 XYY= 3.2794 XXY= -2.5941 XXZ= -0.6014 XZZ= 3.0783 YZZ= 0.8195 YYZ= 0.4283 XYZ= 0.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.0525 YYYY= -184.2282 ZZZZ= -53.1411 XXXY= 1.2870 XXXZ= -0.9465 YYYX= 3.6854 YYYZ= -0.1608 ZZZX= 0.2204 ZZZY= 1.9319 XXYY= -94.9034 XXZZ= -72.6379 YYZZ= -38.0815 XXYZ= -0.6039 YYXZ= 0.3757 ZZXY= 1.9676 N-N= 1.835719315343D+02 E-N=-8.137295837017D+02 KE= 1.958269327441D+02 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 0.010472167 0.001772380 -0.010673758 2 6 0.001047649 -0.000516091 -0.001724631 3 6 0.001751370 -0.001519896 0.000315953 4 1 0.000386624 -0.000351640 -0.001459436 5 1 -0.001980656 0.002681112 0.001209262 6 1 -0.000221383 -0.000804487 0.000074889 7 6 -0.000234440 -0.002936706 0.000370118 8 6 0.000075535 0.001678772 0.000026853 9 1 0.000011104 0.000175102 -0.000060987 10 1 -0.000195511 -0.000532695 0.000327484 11 1 0.000123306 -0.000509859 -0.000325519 12 1 -0.000064081 0.001298849 -0.001174429 13 1 -0.000136384 0.001264800 0.000818631 14 1 0.009183004 0.001914274 0.002473394 15 1 -0.007186509 -0.015365172 0.003962374 16 1 -0.013031795 0.011751256 0.005839803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015365172 RMS 0.004586309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018475225 RMS 0.003342527 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00476 0.01160 0.01237 0.01252 0.01293 Eigenvalues --- 0.03342 0.05078 0.05418 0.05781 0.06961 Eigenvalues --- 0.07091 0.07883 0.08172 0.11188 0.13836 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21801 Eigenvalues --- 0.24999 0.24999 0.30000 0.30184 0.30891 Eigenvalues --- 0.32475 0.33180 0.33314 0.33729 0.33850 Eigenvalues --- 0.34605 0.34822 0.34829 0.34862 0.35716 Eigenvalues --- 0.36559 0.36947 RFO step: Lambda=-2.64812302D-03 EMin= 4.76273570D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02095624 RMS(Int)= 0.00042668 Iteration 2 RMS(Cart)= 0.00048185 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76517 -0.00160 0.00000 -0.00435 -0.00435 2.76082 R2 2.07790 -0.00957 0.00000 -0.02815 -0.02815 2.04975 R3 2.14664 -0.01733 0.00000 -0.05727 -0.05727 2.08937 R4 2.12921 -0.01848 0.00000 -0.05930 -0.05930 2.06991 R5 2.77828 0.00001 0.00000 0.00003 0.00003 2.77831 R6 2.75927 0.00035 0.00000 0.00093 0.00093 2.76020 R7 2.05953 -0.00151 0.00000 -0.00430 -0.00430 2.05523 R8 2.08737 -0.00351 0.00000 -0.01050 -0.01050 2.07687 R9 2.07583 -0.00075 0.00000 -0.00220 -0.00220 2.07363 R10 2.87597 -0.00000 0.00000 -0.00001 -0.00001 2.87596 R11 2.09984 -0.00175 0.00000 -0.00533 -0.00533 2.09451 R12 2.08503 0.00147 0.00000 0.00439 0.00439 2.08941 R13 2.05900 -0.00005 0.00000 -0.00014 -0.00014 2.05886 R14 2.06322 -0.00059 0.00000 -0.00170 -0.00170 2.06152 R15 2.05965 0.00058 0.00000 0.00166 0.00166 2.06131 A1 1.99274 0.00166 0.00000 0.00953 0.00951 2.00224 A2 1.84798 0.00063 0.00000 0.00268 0.00268 1.85066 A3 1.93630 0.00086 0.00000 0.00712 0.00708 1.94338 A4 1.90871 -0.00184 0.00000 -0.01491 -0.01490 1.89381 A5 1.95686 -0.00125 0.00000 -0.00597 -0.00602 1.95084 A6 1.80845 -0.00022 0.00000 0.00043 0.00041 1.80886 A7 2.07456 0.00038 0.00000 0.00149 0.00149 2.07605 A8 2.13960 -0.00066 0.00000 -0.00262 -0.00262 2.13698 A9 2.06900 0.00028 0.00000 0.00108 0.00107 2.07007 A10 1.98304 0.00035 0.00000 0.00219 0.00218 1.98522 A11 1.89761 -0.00026 0.00000 -0.00267 -0.00267 1.89494 A12 1.91562 0.00022 0.00000 0.00241 0.00241 1.91802 A13 1.91673 -0.00037 0.00000 -0.00409 -0.00409 1.91265 A14 1.92177 0.00001 0.00000 0.00191 0.00190 1.92368 A15 1.82203 0.00001 0.00000 -0.00003 -0.00003 1.82201 A16 2.10782 -0.00009 0.00000 -0.00068 -0.00069 2.10713 A17 1.81705 -0.00009 0.00000 0.00104 0.00104 1.81809 A18 1.83740 0.00025 0.00000 -0.00028 -0.00029 1.83711 A19 1.95357 0.00031 0.00000 0.00366 0.00367 1.95723 A20 1.96533 -0.00042 0.00000 -0.00465 -0.00466 1.96067 A21 1.74171 0.00009 0.00000 0.00154 0.00155 1.74326 A22 1.90647 0.00003 0.00000 0.00018 0.00018 1.90665 A23 1.94908 0.00042 0.00000 0.00258 0.00258 1.95166 A24 1.95421 -0.00034 0.00000 -0.00209 -0.00209 1.95212 A25 1.87774 -0.00023 0.00000 -0.00144 -0.00144 1.87630 A26 1.87441 0.00015 0.00000 0.00094 0.00094 1.87535 A27 1.89890 -0.00004 0.00000 -0.00021 -0.00021 1.89869 D1 2.95747 -0.00004 0.00000 -0.02482 -0.02481 2.93266 D2 -0.19143 -0.00014 0.00000 -0.03195 -0.03192 -0.22335 D3 -1.22493 -0.00091 0.00000 -0.03591 -0.03592 -1.26085 D4 1.90936 -0.00101 0.00000 -0.04303 -0.04304 1.86632 D5 0.72590 -0.00044 0.00000 -0.03072 -0.03073 0.69517 D6 -2.42300 -0.00055 0.00000 -0.03784 -0.03785 -2.46085 D7 3.07141 0.00004 0.00000 -0.01345 -0.01346 3.05796 D8 -1.07173 -0.00039 0.00000 -0.01918 -0.01919 -1.09092 D9 0.91130 -0.00040 0.00000 -0.01939 -0.01940 0.89190 D10 -0.06317 0.00014 0.00000 -0.00661 -0.00660 -0.06977 D11 2.07687 -0.00028 0.00000 -0.01234 -0.01233 2.06454 D12 -2.22328 -0.00030 0.00000 -0.01255 -0.01254 -2.23582 D13 0.01452 -0.00032 0.00000 -0.00985 -0.00985 0.00467 D14 2.22614 -0.00005 0.00000 -0.00430 -0.00431 2.22183 D15 -2.23311 0.00010 0.00000 -0.00236 -0.00236 -2.23547 D16 -3.13436 -0.00043 0.00000 -0.01695 -0.01694 3.13188 D17 -0.92274 -0.00015 0.00000 -0.01140 -0.01140 -0.93414 D18 0.90119 -0.00000 0.00000 -0.00946 -0.00945 0.89174 D19 3.13891 0.00009 0.00000 0.00477 0.00477 -3.13950 D20 -1.06939 0.00008 0.00000 0.00469 0.00469 -1.06470 D21 1.06499 0.00009 0.00000 0.00478 0.00478 1.06977 D22 0.99106 -0.00000 0.00000 0.00028 0.00028 0.99134 D23 3.06594 -0.00001 0.00000 0.00020 0.00020 3.06614 D24 -1.08286 -0.00000 0.00000 0.00029 0.00029 -1.08257 D25 -0.95471 -0.00005 0.00000 -0.00107 -0.00106 -0.95578 D26 1.12017 -0.00006 0.00000 -0.00115 -0.00114 1.11902 D27 -3.02863 -0.00005 0.00000 -0.00106 -0.00105 -3.02969 Item Value Threshold Converged? Maximum Force 0.018475 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.099124 0.001800 NO RMS Displacement 0.020817 0.001200 NO Predicted change in Energy=-1.347201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000705 -0.005110 0.002630 2 6 0 0.002963 -0.007037 1.463588 3 6 0 1.290555 0.000145 2.173233 4 1 0 1.194741 0.081272 3.253544 5 1 0 1.835092 -0.920231 1.919735 6 1 0 1.925237 0.807721 1.787090 7 6 0 -1.228493 0.001930 2.249013 8 6 0 -2.587606 0.007748 1.564224 9 1 0 -3.371083 0.016279 2.321263 10 1 0 -2.723891 0.892676 0.941001 11 1 0 -2.736296 -0.881060 0.949612 12 1 0 -1.113991 -0.854774 2.942860 13 1 0 -1.113229 0.839704 2.961301 14 1 0 -0.962544 -0.214953 -0.449757 15 1 0 0.317950 1.009314 -0.301926 16 1 0 0.787652 -0.653079 -0.398170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460961 0.000000 3 C 2.524928 1.470218 0.000000 4 H 3.464336 2.152226 1.087581 0.000000 5 H 2.806727 2.097305 1.099033 1.786646 0.000000 6 H 2.747511 2.112729 1.097318 1.792161 1.735378 7 C 2.560706 1.460636 2.520188 2.624393 3.216264 8 C 3.022929 2.592565 3.925695 4.143109 4.532967 9 H 4.092123 3.481427 4.664015 4.660485 5.304953 10 H 3.018275 2.918615 4.293109 4.621894 5.002887 11 H 3.025763 2.920895 4.299919 4.656956 4.673357 12 H 3.257211 2.038256 2.665530 2.510567 3.122204 13 H 3.272353 2.050853 2.665349 2.446906 3.588151 14 H 1.084683 2.153212 3.464506 4.296052 3.733454 15 H 1.105647 2.061365 2.844432 3.777749 3.310686 16 H 1.095349 2.121144 2.700320 3.747000 2.557574 6 7 8 9 10 6 H 0.000000 7 C 3.287657 0.000000 8 C 4.588614 1.521893 0.000000 9 H 5.381703 2.143856 1.089503 0.000000 10 H 4.726254 2.177278 1.090907 1.758423 0.000000 11 H 5.028245 2.177518 1.090797 1.757726 1.773801 12 H 3.651931 1.108366 2.194566 2.497915 3.106895 13 H 3.257618 1.105669 2.194940 2.487083 2.584308 14 H 3.793234 2.720501 2.597411 3.678734 2.502678 15 H 2.643482 3.148587 3.595540 4.634243 3.288050 16 H 2.864157 3.391380 3.959805 5.013824 4.063702 11 12 13 14 15 11 H 0.000000 12 H 2.570137 0.000000 13 H 3.105200 1.694578 0.000000 14 H 2.355447 3.455742 3.573559 0.000000 15 H 3.803720 4.006733 3.567309 1.777737 0.000000 16 H 3.779776 3.849598 4.138574 1.804938 1.730154 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 0.560756 1.459714 -0.012081 2 6 0 0.517642 -0.000607 -0.008704 3 6 0 1.782557 -0.749860 0.003654 4 1 0 1.653082 -1.826367 0.088504 5 1 0 2.336459 -0.516788 -0.916533 6 1 0 2.427384 -0.380634 0.811105 7 6 0 -0.737628 -0.747377 0.000623 8 6 0 -2.074826 -0.020701 0.001210 9 1 0 -2.881452 -0.753010 0.010903 10 1 0 -2.193377 0.609713 0.883595 11 1 0 -2.202660 0.594951 -0.890120 12 1 0 -0.643097 -1.447599 -0.853326 13 1 0 -0.646141 -1.459806 0.841205 14 1 0 -0.387576 1.941016 -0.225509 15 1 0 0.885372 1.758011 1.001872 16 1 0 1.361006 1.833493 -0.659907 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8094088 3.4779758 2.5535272 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 183.9408617983 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. 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-13362/672889/Gau-1067.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000035 0.000485 -0.001652 Ang= -0.20 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. SCF Done: E(RB3LYP) = -196.927740942 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0051 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 0.002834999 -0.000580752 -0.000246194 2 6 -0.000231377 0.000363968 0.000522215 3 6 -0.000307722 -0.000054182 -0.000181791 4 1 -0.000058466 -0.000016522 -0.000001396 5 1 -0.000081203 -0.000301187 0.000017960 6 1 0.000051470 -0.000223443 -0.000307820 7 6 0.000042053 0.000182642 0.000181394 8 6 0.000059430 0.000060878 -0.000066567 9 1 0.000005306 0.000000137 0.000004979 10 1 0.000096583 -0.000055916 -0.000017172 11 1 -0.000087786 -0.000022933 -0.000046490 12 1 -0.000067645 0.000062076 -0.000155566 13 1 0.000004937 0.000080454 0.000069678 14 1 -0.000569972 -0.000122445 -0.000025351 15 1 -0.001482862 0.000270000 0.000166960 16 1 -0.000207745 0.000357224 0.000085162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834999 RMS 0.000504938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136025 RMS 0.000285515 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-1.35D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9612D-01 Trust test= 1.07D+00 RLast= 1.32D-01 DXMaxT set to 3.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.01125 0.01187 0.01239 0.01294 Eigenvalues --- 0.03350 0.05080 0.05415 0.05779 0.06842 Eigenvalues --- 0.07059 0.07886 0.08031 0.11178 0.13832 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.21791 Eigenvalues --- 0.24947 0.25003 0.30184 0.30262 0.31119 Eigenvalues --- 0.32465 0.33228 0.33309 0.33850 0.34603 Eigenvalues --- 0.34620 0.34820 0.34859 0.34862 0.35924 Eigenvalues --- 0.36583 0.36952 RFO step: Lambda=-1.85163137D-04 EMin= 4.76198338D-03 Quartic linear search produced a step of 0.06039. Iteration 1 RMS(Cart)= 0.01996869 RMS(Int)= 0.00042002 Iteration 2 RMS(Cart)= 0.00042187 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76082 0.00002 -0.00026 0.00005 -0.00021 2.76060 R2 2.04975 0.00054 -0.00170 0.00169 -0.00001 2.04974 R3 2.08937 -0.00022 -0.00346 -0.00079 -0.00425 2.08512 R4 2.06991 -0.00039 -0.00358 -0.00135 -0.00493 2.06498 R5 2.77831 -0.00058 0.00000 -0.00171 -0.00171 2.77660 R6 2.76020 -0.00006 0.00006 -0.00017 -0.00011 2.76009 R7 2.05523 0.00000 -0.00026 0.00001 -0.00025 2.05498 R8 2.07687 0.00021 -0.00063 0.00066 0.00003 2.07690 R9 2.07363 -0.00003 -0.00013 -0.00008 -0.00022 2.07341 R10 2.87596 -0.00001 -0.00000 -0.00003 -0.00003 2.87593 R11 2.09451 -0.00015 -0.00032 -0.00050 -0.00082 2.09369 R12 2.08941 0.00011 0.00026 0.00034 0.00060 2.09002 R13 2.05886 -0.00000 -0.00001 -0.00000 -0.00001 2.05885 R14 2.06152 -0.00005 -0.00010 -0.00015 -0.00025 2.06127 R15 2.06131 0.00006 0.00010 0.00017 0.00027 2.06158 A1 2.00224 -0.00054 0.00057 -0.00504 -0.00448 1.99776 A2 1.85066 -0.00017 0.00016 -0.00173 -0.00159 1.84906 A3 1.94338 0.00045 0.00043 0.00484 0.00526 1.94864 A4 1.89381 -0.00038 -0.00090 -0.00646 -0.00739 1.88642 A5 1.95084 0.00014 -0.00036 0.00172 0.00136 1.95219 A6 1.80886 0.00057 0.00002 0.00729 0.00730 1.81616 A7 2.07605 -0.00040 0.00009 -0.00168 -0.00159 2.07446 A8 2.13698 -0.00005 -0.00016 -0.00020 -0.00036 2.13662 A9 2.07007 0.00045 0.00006 0.00193 0.00199 2.07206 A10 1.98522 0.00002 0.00013 0.00038 0.00051 1.98573 A11 1.89494 -0.00025 -0.00016 -0.00226 -0.00242 1.89252 A12 1.91802 -0.00007 0.00015 -0.00005 0.00009 1.91812 A13 1.91265 0.00003 -0.00025 -0.00043 -0.00067 1.91197 A14 1.92368 0.00021 0.00011 0.00251 0.00262 1.92630 A15 1.82201 0.00004 -0.00000 -0.00029 -0.00030 1.82171 A16 2.10713 -0.00031 -0.00004 -0.00167 -0.00171 2.10542 A17 1.81809 0.00015 0.00006 0.00093 0.00100 1.81909 A18 1.83711 0.00011 -0.00002 0.00011 0.00009 1.83719 A19 1.95723 0.00005 0.00022 0.00036 0.00058 1.95781 A20 1.96067 0.00006 -0.00028 0.00003 -0.00025 1.96041 A21 1.74326 -0.00001 0.00009 0.00071 0.00080 1.74406 A22 1.90665 -0.00001 0.00001 0.00007 0.00008 1.90673 A23 1.95166 -0.00012 0.00016 -0.00091 -0.00076 1.95090 A24 1.95212 0.00014 -0.00013 0.00090 0.00078 1.95290 A25 1.87630 0.00006 -0.00009 0.00040 0.00032 1.87661 A26 1.87535 -0.00004 0.00006 -0.00008 -0.00002 1.87533 A27 1.89869 -0.00003 -0.00001 -0.00037 -0.00038 1.89831 D1 2.93266 -0.00023 -0.00150 -0.04072 -0.04223 2.89043 D2 -0.22335 -0.00017 -0.00193 -0.03615 -0.03809 -0.26144 D3 -1.26085 -0.00114 -0.00217 -0.05299 -0.05516 -1.31601 D4 1.86632 -0.00108 -0.00260 -0.04842 -0.05102 1.81530 D5 0.69517 -0.00036 -0.00186 -0.04312 -0.04497 0.65020 D6 -2.46085 -0.00030 -0.00229 -0.03854 -0.04083 -2.50167 D7 3.05796 -0.00003 -0.00081 -0.01083 -0.01164 3.04631 D8 -1.09092 -0.00016 -0.00116 -0.01278 -0.01393 -1.10485 D9 0.89190 -0.00027 -0.00117 -0.01437 -0.01555 0.87636 D10 -0.06977 -0.00007 -0.00040 -0.01521 -0.01561 -0.08538 D11 2.06454 -0.00020 -0.00074 -0.01716 -0.01790 2.04664 D12 -2.23582 -0.00032 -0.00076 -0.01875 -0.01951 -2.25534 D13 0.00467 -0.00008 -0.00059 -0.00575 -0.00634 -0.00168 D14 2.22183 -0.00010 -0.00026 -0.00565 -0.00592 2.21591 D15 -2.23547 -0.00002 -0.00014 -0.00453 -0.00467 -2.24014 D16 3.13188 -0.00004 -0.00102 -0.00122 -0.00224 3.12965 D17 -0.93414 -0.00006 -0.00069 -0.00112 -0.00181 -0.93595 D18 0.89174 0.00002 -0.00057 0.00001 -0.00056 0.89118 D19 -3.13950 0.00005 0.00029 0.00449 0.00478 -3.13472 D20 -1.06470 0.00005 0.00028 0.00448 0.00476 -1.05995 D21 1.06977 0.00002 0.00029 0.00399 0.00427 1.07404 D22 0.99134 0.00005 0.00002 0.00425 0.00426 0.99561 D23 3.06614 0.00005 0.00001 0.00423 0.00424 3.07038 D24 -1.08257 0.00002 0.00002 0.00374 0.00376 -1.07881 D25 -0.95578 -0.00001 -0.00006 0.00314 0.00308 -0.95270 D26 1.11902 -0.00001 -0.00007 0.00313 0.00306 1.12208 D27 -3.02969 -0.00004 -0.00006 0.00264 0.00257 -3.02711 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.097695 0.001800 NO RMS Displacement 0.019963 0.001200 NO Predicted change in Energy=-1.065372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002644 -0.006741 0.004795 2 6 0 0.004199 -0.007251 1.465643 3 6 0 1.291802 -0.003145 2.173415 4 1 0 1.198452 0.090833 3.252764 5 1 0 1.825137 -0.932770 1.929987 6 1 0 1.934433 0.791935 1.775007 7 6 0 -1.227876 0.000985 2.249995 8 6 0 -2.585176 0.012784 1.561736 9 1 0 -3.370603 0.024652 2.316699 10 1 0 -2.715251 0.898522 0.938566 11 1 0 -2.736742 -0.874899 0.945944 12 1 0 -1.116701 -0.858164 2.940658 13 1 0 -1.112199 0.836714 2.965109 14 1 0 -0.953323 -0.255190 -0.443449 15 1 0 0.266253 1.020966 -0.298216 16 1 0 0.812715 -0.618690 -0.399413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460849 0.000000 3 C 2.522866 1.469312 0.000000 4 H 3.462481 2.151664 1.087447 0.000000 5 H 2.808091 2.094759 1.099047 1.786123 0.000000 6 H 2.739223 2.111920 1.097203 1.793593 1.735100 7 C 2.560304 1.460576 2.520845 2.626915 3.208612 8 C 3.020142 2.591236 3.924967 4.145058 4.525544 9 H 4.089582 3.480604 4.664690 4.664425 5.297351 10 H 3.013035 2.914386 4.288862 4.617894 4.995165 11 H 3.023854 2.921585 4.300675 4.662596 4.667165 12 H 3.255325 2.038661 2.668446 2.521495 3.111500 13 H 3.273797 2.051102 2.666715 2.445034 3.581968 14 H 1.084676 2.150106 3.457179 4.290904 3.716471 15 H 1.103398 2.058423 2.865226 3.787295 3.348447 16 H 1.092740 2.122732 2.688468 3.740402 2.559248 6 7 8 9 10 6 H 0.000000 7 C 3.294148 0.000000 8 C 4.591234 1.521875 0.000000 9 H 5.387538 2.143896 1.089498 0.000000 10 H 4.725522 2.176627 1.090776 1.758517 0.000000 11 H 5.028474 2.178164 1.090942 1.757823 1.773567 12 H 3.659369 1.107932 2.194630 2.499754 3.106394 13 H 3.271134 1.105989 2.194989 2.486015 2.584661 14 H 3.789083 2.719493 2.599139 3.679670 2.519009 15 H 2.670868 3.125086 3.550563 4.588806 3.230169 16 H 2.824219 3.401083 3.973730 5.029046 4.066776 11 12 13 14 15 11 H 0.000000 12 H 2.569766 0.000000 13 H 3.105767 1.695060 0.000000 14 H 2.344149 3.441286 3.582703 0.000000 15 H 3.763006 3.991741 3.547305 1.771166 0.000000 16 H 3.804507 3.864721 4.140471 1.803597 1.731281 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 0.559432 1.458748 -0.013600 2 6 0 0.517935 -0.001499 -0.007716 3 6 0 1.784093 -0.746863 0.004769 4 1 0 1.658600 -1.822561 0.103082 5 1 0 2.328060 -0.523428 -0.923714 6 1 0 2.435021 -0.363989 0.800730 7 6 0 -0.736744 -0.749176 -0.001106 8 6 0 -2.073207 -0.021192 0.002112 9 1 0 -2.880584 -0.752632 0.014058 10 1 0 -2.188378 0.609511 0.884575 11 1 0 -2.203030 0.594803 -0.888870 12 1 0 -0.642560 -1.446667 -0.856764 13 1 0 -0.645516 -1.463626 0.838209 14 1 0 -0.381915 1.933834 -0.267928 15 1 0 0.827771 1.758477 1.013846 16 1 0 1.383489 1.836168 -0.623981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8196491 3.4803190 2.5558601 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 184.0083316803 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. 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-13362/672889/Gau-1067.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000368 0.000584 -0.000632 Ang= 0.11 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. SCF Done: E(RB3LYP) = -196.927937705 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0050 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 0.001328451 -0.001442985 0.000541521 2 6 0.000061197 -0.000362909 0.000359408 3 6 -0.000408925 0.000326268 0.000044960 4 1 0.000027640 0.000022080 0.000106943 5 1 -0.000032831 -0.000456485 -0.000073320 6 1 0.000170426 -0.000226933 -0.000245192 7 6 0.000027470 0.000960440 0.000107418 8 6 -0.000011773 -0.000041301 0.000000172 9 1 -0.000010822 -0.000003444 -0.000016151 10 1 0.000037889 0.000017099 -0.000062902 11 1 -0.000052297 0.000016923 0.000036877 12 1 0.000030074 -0.000129299 -0.000061874 13 1 -0.000099215 -0.000127853 -0.000061662 14 1 -0.000851615 -0.000171476 -0.000265410 15 1 -0.001005821 0.001740633 -0.000112846 16 1 0.000790153 -0.000120758 -0.000297942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740633 RMS 0.000492743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411840 RMS 0.000341845 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-04 DEPred=-1.07D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 6.6618D-01 3.6202D-01 Trust test= 1.85D+00 RLast= 1.21D-01 DXMaxT set to 3.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00028 0.00479 0.01169 0.01291 0.01430 Eigenvalues --- 0.03404 0.05082 0.05417 0.05781 0.06635 Eigenvalues --- 0.07042 0.07846 0.08068 0.11162 0.13860 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16589 0.21950 Eigenvalues --- 0.24944 0.25181 0.30185 0.30550 0.32452 Eigenvalues --- 0.33118 0.33276 0.33707 0.33849 0.34601 Eigenvalues --- 0.34810 0.34826 0.34862 0.35691 0.36539 Eigenvalues --- 0.36947 0.76829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49745903D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.09777556 RMS(Int)= 0.04522480 Iteration 2 RMS(Cart)= 0.05966832 RMS(Int)= 0.00431106 Iteration 3 RMS(Cart)= 0.00427153 RMS(Int)= 0.00035506 Iteration 4 RMS(Cart)= 0.00001515 RMS(Int)= 0.00035488 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76060 0.00013 0.00000 -0.00073 -0.00073 2.75988 R2 2.04974 0.00090 0.00000 0.00346 0.00346 2.05320 R3 2.08512 0.00141 0.00000 -0.01776 -0.01776 2.06736 R4 2.06498 0.00076 0.00000 -0.02852 -0.02852 2.03646 R5 2.77660 -0.00029 0.00000 -0.01169 -0.01169 2.76491 R6 2.76009 0.00004 0.00000 -0.00013 -0.00013 2.75996 R7 2.05498 0.00011 0.00000 -0.00113 -0.00113 2.05384 R8 2.07690 0.00039 0.00000 0.00197 0.00197 2.07887 R9 2.07341 0.00002 0.00000 -0.00130 -0.00130 2.07211 R10 2.87593 0.00005 0.00000 0.00035 0.00035 2.87627 R11 2.09369 0.00006 0.00000 -0.00466 -0.00466 2.08903 R12 2.09002 -0.00015 0.00000 0.00261 0.00261 2.09263 R13 2.05885 -0.00000 0.00000 -0.00011 -0.00011 2.05875 R14 2.06127 0.00005 0.00000 -0.00121 -0.00121 2.06005 R15 2.06158 -0.00003 0.00000 0.00150 0.00150 2.06308 A1 1.99776 -0.00027 0.00000 -0.02985 -0.03062 1.96714 A2 1.84906 -0.00052 0.00000 -0.02134 -0.02254 1.82652 A3 1.94864 0.00037 0.00000 0.04175 0.04156 1.99020 A4 1.88642 -0.00032 0.00000 -0.05910 -0.06109 1.82534 A5 1.95219 0.00019 0.00000 0.01477 0.01478 1.96698 A6 1.81616 0.00054 0.00000 0.05517 0.05470 1.87086 A7 2.07446 -0.00013 0.00000 -0.00995 -0.00995 2.06450 A8 2.13662 -0.00015 0.00000 -0.00416 -0.00416 2.13246 A9 2.07206 0.00028 0.00000 0.01415 0.01415 2.08621 A10 1.98573 0.00014 0.00000 0.00672 0.00659 1.99232 A11 1.89252 -0.00039 0.00000 -0.02281 -0.02287 1.86965 A12 1.91812 0.00010 0.00000 0.00399 0.00386 1.92198 A13 1.91197 0.00004 0.00000 -0.00554 -0.00560 1.90638 A14 1.92630 0.00009 0.00000 0.01955 0.01938 1.94568 A15 1.82171 0.00000 0.00000 -0.00371 -0.00376 1.81795 A16 2.10542 -0.00008 0.00000 -0.01061 -0.01063 2.09479 A17 1.81909 -0.00002 0.00000 0.00366 0.00366 1.82275 A18 1.83719 0.00011 0.00000 0.00350 0.00346 1.84065 A19 1.95781 0.00003 0.00000 0.00316 0.00317 1.96098 A20 1.96041 -0.00005 0.00000 -0.00243 -0.00245 1.95797 A21 1.74406 0.00003 0.00000 0.00603 0.00602 1.75008 A22 1.90673 0.00003 0.00000 0.00105 0.00104 1.90777 A23 1.95090 -0.00005 0.00000 -0.00448 -0.00448 1.94643 A24 1.95290 0.00006 0.00000 0.00481 0.00481 1.95771 A25 1.87661 0.00002 0.00000 0.00208 0.00208 1.87870 A26 1.87533 -0.00005 0.00000 -0.00092 -0.00093 1.87440 A27 1.89831 -0.00001 0.00000 -0.00250 -0.00250 1.89581 D1 2.89043 -0.00012 0.00000 -0.30102 -0.30185 2.58858 D2 -0.26144 -0.00019 0.00000 -0.29654 -0.29741 -0.55885 D3 -1.31601 -0.00102 0.00000 -0.40615 -0.40549 -1.72149 D4 1.81530 -0.00109 0.00000 -0.40168 -0.40104 1.41426 D5 0.65020 -0.00049 0.00000 -0.33315 -0.33293 0.31727 D6 -2.50167 -0.00056 0.00000 -0.32867 -0.32849 -2.83016 D7 3.04631 -0.00007 0.00000 -0.09702 -0.09698 2.94934 D8 -1.10485 -0.00021 0.00000 -0.11627 -0.11626 -1.22112 D9 0.87636 -0.00036 0.00000 -0.13089 -0.13093 0.74543 D10 -0.08538 0.00000 0.00000 -0.10123 -0.10119 -0.18657 D11 2.04664 -0.00014 0.00000 -0.12047 -0.12048 1.92616 D12 -2.25534 -0.00030 0.00000 -0.13510 -0.13514 -2.39048 D13 -0.00168 0.00001 0.00000 -0.02844 -0.02846 -0.03013 D14 2.21591 -0.00002 0.00000 -0.02875 -0.02877 2.18714 D15 -2.24014 0.00004 0.00000 -0.01974 -0.01975 -2.25989 D16 3.12965 -0.00006 0.00000 -0.02411 -0.02410 3.10555 D17 -0.93595 -0.00009 0.00000 -0.02442 -0.02441 -0.96037 D18 0.89118 -0.00003 0.00000 -0.01541 -0.01539 0.87579 D19 -3.13472 -0.00002 0.00000 0.02793 0.02793 -3.10680 D20 -1.05995 -0.00001 0.00000 0.02843 0.02842 -1.03153 D21 1.07404 -0.00002 0.00000 0.02541 0.02540 1.09944 D22 0.99561 0.00004 0.00000 0.02884 0.02884 1.02444 D23 3.07038 0.00005 0.00000 0.02933 0.02933 3.09971 D24 -1.07881 0.00005 0.00000 0.02631 0.02631 -1.05250 D25 -0.95270 0.00002 0.00000 0.02093 0.02095 -0.93175 D26 1.12208 0.00003 0.00000 0.02143 0.02144 1.14352 D27 -3.02711 0.00002 0.00000 0.01841 0.01842 -3.00870 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.754939 0.001800 NO RMS Displacement 0.149736 0.001200 NO Predicted change in Energy=-1.366318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018751 -0.013629 0.019424 2 6 0 0.015510 -0.017296 1.479879 3 6 0 1.302349 -0.026781 2.176084 4 1 0 1.231395 0.160442 3.244329 5 1 0 1.752677 -1.016794 2.010920 6 1 0 1.998293 0.668636 1.691931 7 6 0 -1.222258 -0.004597 2.255026 8 6 0 -2.566222 0.052840 1.542899 9 1 0 -3.364760 0.090084 2.283056 10 1 0 -2.651126 0.943584 0.920197 11 1 0 -2.739918 -0.826293 0.919327 12 1 0 -1.137756 -0.880939 2.923563 13 1 0 -1.102562 0.815947 2.988958 14 1 0 -0.836352 -0.533886 -0.403226 15 1 0 -0.133244 1.034428 -0.255005 16 1 0 0.952986 -0.325204 -0.418122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460463 0.000000 3 C 2.509776 1.463129 0.000000 4 H 3.449757 2.150175 1.086847 0.000000 5 H 2.824693 2.073342 1.100091 1.782952 0.000000 6 H 2.679805 2.108767 1.096516 1.804532 1.732846 7 C 2.556971 1.460508 2.525938 2.650730 3.151883 8 C 3.001246 2.583453 3.920855 4.162732 4.473929 9 H 4.072215 3.476040 4.669798 4.696130 5.242842 10 H 2.975885 2.889201 4.260144 4.592262 4.942291 11 H 3.013387 2.925932 4.307967 4.706444 4.627231 12 H 3.244034 2.039638 2.691175 2.607728 3.034135 13 H 3.280803 2.054677 2.674800 2.437675 3.530989 14 H 1.086509 2.130404 3.388811 4.249980 3.572726 15 H 1.094001 2.034226 3.016171 3.856350 3.591466 16 H 1.077646 2.139177 2.634581 3.704985 2.649160 6 7 8 9 10 6 H 0.000000 7 C 3.338004 0.000000 8 C 4.608276 1.522059 0.000000 9 H 5.426462 2.144777 1.089441 0.000000 10 H 4.721045 2.173127 1.090134 1.759296 0.000000 11 H 5.028158 2.182331 1.091737 1.757821 1.772104 12 H 3.708491 1.105466 2.195151 2.512505 3.103650 13 H 3.364414 1.107373 2.194474 2.478450 2.587298 14 H 3.724373 2.737768 2.669101 3.741430 2.688452 15 H 2.909951 2.926736 3.180465 4.216187 2.780123 16 H 2.555916 3.461243 4.046400 5.109967 4.048524 11 12 13 14 15 11 H 0.000000 12 H 2.566490 0.000000 13 H 3.108256 1.698510 0.000000 14 H 2.336281 3.358394 3.660577 0.000000 15 H 3.411171 3.844602 3.392728 1.725091 0.000000 16 H 3.959470 3.980817 4.139529 1.801528 1.747885 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 0.549074 1.453134 -0.019518 2 6 0 0.521639 -0.007030 -0.008437 3 6 0 1.796658 -0.724317 0.015444 4 1 0 1.704181 -1.789234 0.212003 5 1 0 2.269643 -0.576947 -0.966782 6 1 0 2.486313 -0.244388 0.719994 7 6 0 -0.728843 -0.761587 -0.013180 8 6 0 -2.061675 -0.026941 0.009551 9 1 0 -2.872994 -0.753465 0.037970 10 1 0 -2.154256 0.606370 0.892012 11 1 0 -2.207129 0.590151 -0.879229 12 1 0 -0.637717 -1.440566 -0.880785 13 1 0 -0.638017 -1.488745 0.817042 14 1 0 -0.288166 1.884283 -0.561404 15 1 0 0.380449 1.740987 1.022377 16 1 0 1.496575 1.872003 -0.316354 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8924493 3.4952145 2.5710402 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 184.4248558823 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. 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-13362/672889/Gau-1067.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 0.002473 0.004400 -0.005164 Ang= 0.83 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. SCF Done: E(RB3LYP) = -196.928978857 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0048 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 -0.005320200 -0.003550978 0.006630420 2 6 0.002190619 -0.002096443 -0.002167357 3 6 -0.000248351 0.001955162 0.001001525 4 1 0.000449644 -0.000100714 0.000657090 5 1 0.000448409 -0.001448915 -0.000423388 6 1 0.000311117 -0.000199188 0.000637705 7 6 -0.000114119 0.003992670 0.000090226 8 6 -0.000246043 -0.000985706 0.000285439 9 1 -0.000048123 0.000044408 -0.000126621 10 1 -0.000361995 0.000460700 -0.000293921 11 1 0.000221597 0.000252571 0.000336497 12 1 0.000099689 -0.001184203 0.000516196 13 1 -0.000474769 -0.001204096 -0.001103695 14 1 -0.002065469 -0.002051115 -0.001414157 15 1 -0.001512472 0.008254370 -0.002152894 16 1 0.006670467 -0.002138524 -0.002473064 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254370 RMS 0.002373294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008657567 RMS 0.001564535 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.37D-03 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-01 DXNew= 6.6618D-01 2.7314D+00 Trust test= 7.62D-01 RLast= 9.10D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00477 0.01181 0.01302 0.01441 Eigenvalues --- 0.03468 0.05091 0.05419 0.05771 0.06586 Eigenvalues --- 0.07109 0.07667 0.08059 0.11070 0.13813 Eigenvalues --- 0.15878 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16121 0.16598 0.21943 Eigenvalues --- 0.24914 0.25444 0.30185 0.30596 0.32451 Eigenvalues --- 0.33099 0.33278 0.33633 0.33865 0.34599 Eigenvalues --- 0.34810 0.34826 0.34862 0.35614 0.36669 Eigenvalues --- 0.36947 0.84022 RFO step: Lambda=-3.47148805D-04 EMin= 1.33503555D-03 Quartic linear search produced a step of 0.03943. Iteration 1 RMS(Cart)= 0.03513679 RMS(Int)= 0.00134108 Iteration 2 RMS(Cart)= 0.00135712 RMS(Int)= 0.00002848 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00002847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75988 -0.00059 -0.00003 -0.00274 -0.00277 2.75710 R2 2.05320 0.00316 0.00014 0.00614 0.00628 2.05948 R3 2.06736 0.00866 -0.00070 0.00933 0.00863 2.07599 R4 2.03646 0.00741 -0.00112 0.00722 0.00610 2.04256 R5 2.76491 0.00173 -0.00046 0.00079 0.00033 2.76524 R6 2.75996 0.00064 -0.00001 0.00102 0.00102 2.76098 R7 2.05384 0.00060 -0.00004 0.00059 0.00055 2.05439 R8 2.07887 0.00155 0.00008 0.00320 0.00328 2.08215 R9 2.07211 -0.00021 -0.00005 -0.00131 -0.00136 2.07075 R10 2.87627 0.00028 0.00001 0.00044 0.00045 2.87673 R11 2.08903 0.00126 -0.00018 0.00113 0.00094 2.08997 R12 2.09263 -0.00167 0.00010 -0.00240 -0.00230 2.09033 R13 2.05875 -0.00005 -0.00000 -0.00014 -0.00014 2.05860 R14 2.06005 0.00057 -0.00005 0.00067 0.00063 2.06068 R15 2.06308 -0.00043 0.00006 -0.00028 -0.00023 2.06286 A1 1.96714 0.00048 -0.00121 -0.00839 -0.00964 1.95750 A2 1.82652 0.00018 -0.00089 0.00604 0.00506 1.83158 A3 1.99020 -0.00101 0.00164 0.00056 0.00215 1.99235 A4 1.82534 0.00008 -0.00241 -0.00890 -0.01140 1.81393 A5 1.96698 0.00005 0.00058 -0.00273 -0.00217 1.96481 A6 1.87086 0.00034 0.00216 0.01492 0.01699 1.88785 A7 2.06450 0.00258 -0.00039 0.00586 0.00543 2.06994 A8 2.13246 -0.00197 -0.00016 -0.00761 -0.00781 2.12465 A9 2.08621 -0.00061 0.00056 0.00182 0.00234 2.08855 A10 1.99232 0.00059 0.00026 0.00276 0.00300 1.99532 A11 1.86965 -0.00070 -0.00090 -0.00649 -0.00739 1.86226 A12 1.92198 0.00097 0.00015 0.00460 0.00473 1.92671 A13 1.90638 -0.00014 -0.00022 -0.00321 -0.00344 1.90294 A14 1.94568 -0.00065 0.00076 0.00231 0.00303 1.94872 A15 1.81795 -0.00016 -0.00015 -0.00084 -0.00098 1.81696 A16 2.09479 0.00064 -0.00042 -0.00184 -0.00226 2.09252 A17 1.82275 -0.00035 0.00014 -0.00013 -0.00000 1.82275 A18 1.84065 0.00006 0.00014 0.00257 0.00270 1.84336 A19 1.96098 -0.00037 0.00012 -0.00315 -0.00303 1.95795 A20 1.95797 -0.00025 -0.00010 0.00095 0.00085 1.95882 A21 1.75008 0.00021 0.00024 0.00252 0.00276 1.75284 A22 1.90777 0.00014 0.00004 0.00046 0.00050 1.90828 A23 1.94643 0.00045 -0.00018 0.00101 0.00083 1.94726 A24 1.95771 -0.00038 0.00019 -0.00036 -0.00017 1.95754 A25 1.87870 -0.00027 0.00008 -0.00069 -0.00061 1.87809 A26 1.87440 0.00004 -0.00004 0.00004 0.00000 1.87441 A27 1.89581 0.00000 -0.00010 -0.00051 -0.00061 1.89520 D1 2.58858 -0.00057 -0.01190 -0.07999 -0.09191 2.49667 D2 -0.55885 -0.00068 -0.01173 -0.06399 -0.07576 -0.63461 D3 -1.72149 -0.00015 -0.01599 -0.09093 -0.10691 -1.82840 D4 1.41426 -0.00026 -0.01581 -0.07494 -0.09076 1.32350 D5 0.31727 -0.00015 -0.01313 -0.06875 -0.08184 0.23543 D6 -2.83016 -0.00026 -0.01295 -0.05275 -0.06569 -2.89585 D7 2.94934 0.00028 -0.00382 0.00585 0.00207 2.95141 D8 -1.22112 -0.00002 -0.00458 -0.00107 -0.00561 -1.22673 D9 0.74543 -0.00010 -0.00516 -0.00322 -0.00836 0.73707 D10 -0.18657 0.00040 -0.00399 -0.00968 -0.01370 -0.20027 D11 1.92616 0.00010 -0.00475 -0.01660 -0.02138 1.90478 D12 -2.39048 0.00001 -0.00533 -0.01875 -0.02413 -2.41461 D13 -0.03013 0.00039 -0.00112 -0.00108 -0.00218 -0.03231 D14 2.18714 0.00005 -0.00113 -0.00696 -0.00807 2.17907 D15 -2.25989 0.00018 -0.00078 -0.00337 -0.00412 -2.26401 D16 3.10555 0.00029 -0.00095 0.01512 0.01414 3.11969 D17 -0.96037 -0.00005 -0.00096 0.00924 0.00826 -0.95211 D18 0.87579 0.00008 -0.00061 0.01283 0.01220 0.88799 D19 -3.10680 -0.00029 0.00110 -0.00260 -0.00149 -3.10829 D20 -1.03153 -0.00025 0.00112 -0.00253 -0.00141 -1.03294 D21 1.09944 -0.00020 0.00100 -0.00273 -0.00172 1.09772 D22 1.02444 0.00001 0.00114 0.00223 0.00337 1.02781 D23 3.09971 0.00004 0.00116 0.00229 0.00345 3.10316 D24 -1.05250 0.00010 0.00104 0.00210 0.00314 -1.04936 D25 -0.93175 0.00012 0.00083 0.00044 0.00127 -0.93048 D26 1.14352 0.00016 0.00085 0.00050 0.00135 1.14487 D27 -3.00870 0.00022 0.00073 0.00031 0.00104 -3.00766 Item Value Threshold Converged? Maximum Force 0.008658 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.189959 0.001800 NO RMS Displacement 0.035160 0.001200 NO Predicted change in Energy=-1.962952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016546 -0.007493 0.023922 2 6 0 0.021058 -0.007979 1.482911 3 6 0 1.307721 -0.034393 2.179371 4 1 0 1.242361 0.153958 3.248070 5 1 0 1.735274 -1.036772 2.016712 6 1 0 2.019425 0.641720 1.692428 7 6 0 -1.219122 0.004285 2.255221 8 6 0 -2.559909 0.060653 1.536540 9 1 0 -3.362376 0.096288 2.272403 10 1 0 -2.643740 0.951790 0.913673 11 1 0 -2.729202 -0.818033 0.911338 12 1 0 -1.138495 -0.875715 2.920248 13 1 0 -1.103797 0.822383 2.990747 14 1 0 -0.803543 -0.597551 -0.384752 15 1 0 -0.233766 1.024300 -0.258214 16 1 0 0.969328 -0.256899 -0.421378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458996 0.000000 3 C 2.512731 1.463304 0.000000 4 H 3.453089 2.152578 1.087137 0.000000 5 H 2.825713 2.069275 1.101827 1.782427 0.000000 6 H 2.686431 2.111747 1.095794 1.806035 1.732985 7 C 2.550630 1.461047 2.528277 2.658393 3.141519 8 C 2.988441 2.582436 3.921840 4.170767 4.459093 9 H 4.059995 3.475888 4.672852 4.707320 5.228312 10 H 2.964625 2.889003 4.264809 4.603013 4.934252 11 H 2.997268 2.923494 4.303342 4.709395 4.604481 12 H 3.236763 2.040457 2.690854 2.614607 3.016764 13 H 3.278096 2.056300 2.684738 2.453052 3.530655 14 H 1.089830 2.125024 3.368874 4.236495 3.522150 15 H 1.098569 2.040110 3.072269 3.902624 3.646975 16 H 1.080874 2.141844 2.632093 3.702459 2.671920 6 7 8 9 10 6 H 0.000000 7 C 3.348320 0.000000 8 C 4.618683 1.522297 0.000000 9 H 5.440372 2.145297 1.089366 0.000000 10 H 4.737901 2.174179 1.090466 1.759110 0.000000 11 H 5.028960 2.182332 1.091617 1.757666 1.771887 12 H 3.712493 1.105966 2.193593 2.511999 3.103527 13 H 3.387150 1.106157 2.194359 2.478792 2.588901 14 H 3.717475 2.739410 2.685036 3.753600 2.733622 15 H 3.004703 2.885951 3.092038 4.129580 2.680774 16 H 2.525549 3.467234 4.048432 5.113205 4.037023 11 12 13 14 15 11 H 0.000000 12 H 2.563084 0.000000 13 H 3.107547 1.699915 0.000000 14 H 2.331657 3.333556 3.674283 0.000000 15 H 3.315003 3.811982 3.369491 1.723675 0.000000 16 H 3.971162 3.999039 4.135855 1.805674 1.765086 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 0.533813 1.453282 -0.017088 2 6 0 0.524861 -0.005585 0.000134 3 6 0 1.805299 -0.713789 0.013705 4 1 0 1.725489 -1.779467 0.213271 5 1 0 2.258696 -0.567282 -0.979769 6 1 0 2.504739 -0.224958 0.701158 7 6 0 -0.722328 -0.766571 -0.008727 8 6 0 -2.057398 -0.035298 0.006049 9 1 0 -2.867258 -0.763466 0.030852 10 1 0 -2.157218 0.599193 0.887283 11 1 0 -2.199393 0.580552 -0.884004 12 1 0 -0.626372 -1.443051 -0.878398 13 1 0 -0.633821 -1.492994 0.820766 14 1 0 -0.267807 1.861990 -0.631979 15 1 0 0.260986 1.750296 1.004773 16 1 0 1.496476 1.886952 -0.248390 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9058348 3.4988373 2.5745915 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 184.4507803325 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. 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-13362/672889/Gau-1067.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000590 0.001279 -0.003449 Ang= 0.43 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. SCF Done: E(RB3LYP) = -196.929249930 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0049 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 -0.003306845 -0.001675344 0.004290887 2 6 0.001802412 -0.003218030 -0.001444994 3 6 -0.000419992 0.001464648 0.000770284 4 1 0.000244261 0.000001073 0.000443470 5 1 0.000191440 -0.000854654 -0.000420906 6 1 0.000323164 0.000079266 0.000537350 7 6 -0.000188052 0.003139788 0.000130046 8 6 -0.000218929 -0.000582158 0.000344020 9 1 -0.000044646 0.000025945 -0.000078119 10 1 -0.000338294 0.000333600 -0.000192419 11 1 0.000188204 0.000179366 0.000282919 12 1 0.000146951 -0.000758190 0.000425146 13 1 -0.000396944 -0.000773396 -0.000721618 14 1 -0.001105322 -0.001498895 -0.000855723 15 1 -0.001069892 0.004999846 -0.001727117 16 1 0.004192483 -0.000862863 -0.001783225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999846 RMS 0.001581651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382909 RMS 0.001005303 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.71D-04 DEPred=-1.96D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.1204D+00 6.5528D-01 Trust test= 1.38D+00 RLast= 2.18D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00473 0.01034 0.01278 0.01654 Eigenvalues --- 0.03442 0.05116 0.05412 0.05762 0.06186 Eigenvalues --- 0.06689 0.07550 0.08053 0.11012 0.13783 Eigenvalues --- 0.14911 0.15888 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16192 0.16510 0.22187 Eigenvalues --- 0.24213 0.25609 0.30185 0.30426 0.32449 Eigenvalues --- 0.32942 0.33268 0.33527 0.33846 0.34601 Eigenvalues --- 0.34811 0.34826 0.34862 0.35587 0.36426 Eigenvalues --- 0.37170 0.50658 RFO step: Lambda=-2.21631412D-04 EMin= 1.59898968D-03 Quartic linear search produced a step of 1.01450. Iteration 1 RMS(Cart)= 0.03214852 RMS(Int)= 0.00106651 Iteration 2 RMS(Cart)= 0.00112704 RMS(Int)= 0.00005638 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00005637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75710 0.00008 -0.00281 0.00047 -0.00234 2.75476 R2 2.05948 0.00196 0.00637 0.00346 0.00983 2.06931 R3 2.07599 0.00538 0.00876 0.00657 0.01533 2.09132 R4 2.04256 0.00463 0.00619 0.00832 0.01451 2.05707 R5 2.76524 0.00092 0.00034 0.00106 0.00140 2.76664 R6 2.76098 0.00084 0.00103 0.00296 0.00399 2.76497 R7 2.05439 0.00042 0.00056 0.00075 0.00130 2.05569 R8 2.08215 0.00091 0.00333 0.00142 0.00475 2.08690 R9 2.07075 0.00002 -0.00138 0.00010 -0.00128 2.06947 R10 2.87673 0.00019 0.00046 0.00024 0.00070 2.87742 R11 2.08997 0.00087 0.00096 0.00173 0.00269 2.09266 R12 2.09033 -0.00109 -0.00233 -0.00199 -0.00432 2.08601 R13 2.05860 -0.00002 -0.00015 -0.00001 -0.00015 2.05845 R14 2.06068 0.00041 0.00064 0.00083 0.00146 2.06214 R15 2.06286 -0.00034 -0.00023 -0.00070 -0.00093 2.06193 A1 1.95750 0.00022 -0.00978 -0.00308 -0.01297 1.94452 A2 1.83158 0.00063 0.00513 0.01725 0.02230 1.85388 A3 1.99235 -0.00045 0.00218 -0.00513 -0.00317 1.98917 A4 1.81393 0.00005 -0.01157 0.00622 -0.00529 1.80865 A5 1.96481 -0.00010 -0.00220 -0.00754 -0.00994 1.95487 A6 1.88785 -0.00026 0.01723 -0.00465 0.01239 1.90023 A7 2.06994 0.00183 0.00551 0.00701 0.01247 2.08241 A8 2.12465 -0.00071 -0.00792 -0.00019 -0.00816 2.11649 A9 2.08855 -0.00112 0.00238 -0.00658 -0.00426 2.08429 A10 1.99532 0.00028 0.00304 -0.00111 0.00188 1.99720 A11 1.86226 -0.00060 -0.00750 -0.00169 -0.00918 1.85308 A12 1.92671 0.00081 0.00480 0.00433 0.00911 1.93582 A13 1.90294 0.00007 -0.00349 0.00091 -0.00260 1.90034 A14 1.94872 -0.00054 0.00308 -0.00348 -0.00047 1.94824 A15 1.81696 -0.00006 -0.00100 0.00131 0.00034 1.81731 A16 2.09252 0.00095 -0.00230 0.00541 0.00310 2.09563 A17 1.82275 -0.00048 -0.00000 -0.00200 -0.00201 1.82074 A18 1.84336 -0.00008 0.00274 0.00079 0.00353 1.84688 A19 1.95795 -0.00030 -0.00308 -0.00304 -0.00612 1.95182 A20 1.95882 -0.00039 0.00087 -0.00132 -0.00047 1.95835 A21 1.75284 0.00018 0.00280 -0.00077 0.00203 1.75488 A22 1.90828 0.00008 0.00051 -0.00034 0.00017 1.90844 A23 1.94726 0.00044 0.00084 0.00337 0.00421 1.95147 A24 1.95754 -0.00034 -0.00017 -0.00204 -0.00221 1.95533 A25 1.87809 -0.00024 -0.00062 -0.00153 -0.00215 1.87594 A26 1.87441 0.00005 0.00000 -0.00008 -0.00007 1.87433 A27 1.89520 0.00000 -0.00062 0.00050 -0.00012 1.89508 D1 2.49667 -0.00032 -0.09324 0.01047 -0.08265 2.41402 D2 -0.63461 -0.00066 -0.07686 -0.01710 -0.09389 -0.72851 D3 -1.82840 0.00018 -0.10846 0.02582 -0.08271 -1.91111 D4 1.32350 -0.00016 -0.09208 -0.00175 -0.09396 1.22954 D5 0.23543 0.00003 -0.08302 0.02860 -0.05439 0.18105 D6 -2.89585 -0.00031 -0.06664 0.00103 -0.06563 -2.96148 D7 2.95141 0.00010 0.00210 0.01459 0.01672 2.96813 D8 -1.22673 -0.00007 -0.00569 0.01385 0.00819 -1.21854 D9 0.73707 -0.00007 -0.00848 0.01656 0.00805 0.74512 D10 -0.20027 0.00044 -0.01389 0.04161 0.02772 -0.17254 D11 1.90478 0.00027 -0.02169 0.04088 0.01920 1.92398 D12 -2.41461 0.00027 -0.02448 0.04359 0.01906 -2.39555 D13 -0.03231 0.00041 -0.00221 0.02763 0.02541 -0.00691 D14 2.17907 0.00027 -0.00819 0.02569 0.01749 2.19655 D15 -2.26401 0.00027 -0.00418 0.02440 0.02020 -2.24382 D16 3.11969 0.00005 0.01435 -0.00031 0.01405 3.13375 D17 -0.95211 -0.00009 0.00838 -0.00226 0.00613 -0.94598 D18 0.88799 -0.00009 0.01238 -0.00354 0.00884 0.89684 D19 -3.10829 -0.00023 -0.00151 -0.00987 -0.01138 -3.11967 D20 -1.03294 -0.00020 -0.00143 -0.00990 -0.01133 -1.04427 D21 1.09772 -0.00012 -0.00175 -0.00827 -0.01001 1.08771 D22 1.02781 -0.00007 0.00342 -0.00876 -0.00535 1.02246 D23 3.10316 -0.00005 0.00350 -0.00879 -0.00530 3.09787 D24 -1.04936 0.00003 0.00318 -0.00716 -0.00398 -1.05334 D25 -0.93048 0.00012 0.00129 -0.00516 -0.00387 -0.93436 D26 1.14487 0.00015 0.00137 -0.00519 -0.00382 1.14105 D27 -3.00766 0.00023 0.00105 -0.00356 -0.00251 -3.01016 Item Value Threshold Converged? Maximum Force 0.005383 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.159058 0.001800 NO RMS Displacement 0.032194 0.001200 NO Predicted change in Energy=-2.015617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014482 0.001987 0.023283 2 6 0 0.028306 -0.008751 1.480936 3 6 0 1.311229 -0.045900 2.185316 4 1 0 1.240397 0.119227 3.258201 5 1 0 1.731931 -1.050996 2.005427 6 1 0 2.032916 0.633215 1.719215 7 6 0 -1.214679 0.018051 2.252369 8 6 0 -2.556904 0.067138 1.535061 9 1 0 -3.358558 0.103858 2.271639 10 1 0 -2.648432 0.954379 0.906389 11 1 0 -2.722818 -0.816073 0.916219 12 1 0 -1.138815 -0.858692 2.924588 13 1 0 -1.099898 0.840668 2.979456 14 1 0 -0.767321 -0.653821 -0.373945 15 1 0 -0.317936 1.014470 -0.275242 16 1 0 0.983862 -0.198219 -0.429672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457758 0.000000 3 C 2.521554 1.464043 0.000000 4 H 3.461403 2.155044 1.087826 0.000000 5 H 2.826181 2.064874 1.104341 1.783387 0.000000 6 H 2.710851 2.118339 1.095116 1.805754 1.734668 7 C 2.545569 1.463160 2.527607 2.655058 3.144257 8 C 2.983580 2.586890 3.924037 4.170303 4.457082 9 H 4.054982 3.479761 4.672985 4.703608 5.226627 10 H 2.962776 2.902180 4.279618 4.620768 4.941356 11 H 2.993221 2.922218 4.298524 4.697525 4.591988 12 H 3.238585 2.041740 2.685120 2.593891 3.020433 13 H 3.268668 2.059106 2.688902 2.464783 3.542087 14 H 1.095030 2.118896 3.352575 4.221495 3.473532 15 H 1.106681 2.061802 3.135747 3.964225 3.697237 16 H 1.088553 2.144623 2.639798 3.710389 2.686362 6 7 8 9 10 6 H 0.000000 7 C 3.348067 0.000000 8 C 4.628262 1.522666 0.000000 9 H 5.445492 2.145682 1.089286 0.000000 10 H 4.762232 2.178078 1.091240 1.758287 0.000000 11 H 5.036095 2.180722 1.091125 1.757158 1.772042 12 H 3.706560 1.107390 2.190645 2.506014 3.104722 13 H 3.383159 1.103869 2.192600 2.478999 2.590076 14 H 3.725468 2.747557 2.714165 3.779907 2.786421 15 H 3.106400 2.861087 3.031108 4.069545 2.613632 16 H 2.531702 3.474723 4.058031 5.122982 4.038206 11 12 13 14 15 11 H 0.000000 12 H 2.558208 0.000000 13 H 3.104128 1.700691 0.000000 14 H 2.348364 3.325703 3.686381 0.000000 15 H 3.248680 3.797564 3.351825 1.730574 0.000000 16 H 3.991572 4.024058 4.128377 1.810338 1.785817 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 0.521874 1.456711 -0.010955 2 6 0 0.530246 -0.000982 0.000020 3 6 0 1.810912 -0.710343 0.011150 4 1 0 1.730993 -1.780425 0.189767 5 1 0 2.261829 -0.546752 -0.983576 6 1 0 2.514061 -0.236838 0.704442 7 6 0 -0.716028 -0.767557 0.001294 8 6 0 -2.056271 -0.044884 0.000151 9 1 0 -2.861565 -0.778016 0.023890 10 1 0 -2.171481 0.597100 0.875015 11 1 0 -2.193575 0.561469 -0.896530 12 1 0 -0.616956 -1.452873 -0.862904 13 1 0 -0.628472 -1.482854 0.837483 14 1 0 -0.238640 1.846990 -0.695347 15 1 0 0.160876 1.771277 0.986777 16 1 0 1.498528 1.903255 -0.188982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8845699 3.4980485 2.5724847 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 184.3038833403 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. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.77D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/672889/Gau-1067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000676 0.001456 -0.002562 Ang= 0.35 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. SCF Done: E(RB3LYP) = -196.929445386 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0051 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 0.000587810 -0.000806967 -0.000816052 2 6 -0.000255858 0.001437195 0.000478853 3 6 -0.000700272 -0.001414764 0.000301899 4 1 -0.000089278 0.000077585 -0.000110148 5 1 0.000280581 0.000331675 -0.000128654 6 1 0.000063141 0.000293140 -0.000210341 7 6 -0.000176688 -0.000462976 -0.000215846 8 6 0.000087300 0.000119792 0.000022195 9 1 0.000007482 -0.000038744 0.000075156 10 1 -0.000005372 -0.000032827 0.000032357 11 1 0.000021882 -0.000023894 -0.000022647 12 1 -0.000023135 0.000137159 0.000263104 13 1 0.000253080 0.000192444 -0.000031371 14 1 0.000272991 0.000084896 -0.000009034 15 1 0.000360028 -0.000508942 0.000462407 16 1 -0.000683693 0.000615229 -0.000091877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437195 RMS 0.000433648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698720 RMS 0.000255355 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.95D-04 DEPred=-2.02D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.1204D+00 6.3443D-01 Trust test= 9.70D-01 RLast= 2.11D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00470 0.00935 0.01272 0.01665 Eigenvalues --- 0.03496 0.05130 0.05404 0.05759 0.06453 Eigenvalues --- 0.07097 0.07605 0.08143 0.11064 0.13758 Eigenvalues --- 0.15693 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16150 0.16406 0.16493 0.22181 Eigenvalues --- 0.24385 0.25858 0.30187 0.30508 0.32437 Eigenvalues --- 0.33006 0.33269 0.33547 0.33921 0.34601 Eigenvalues --- 0.34810 0.34826 0.34862 0.35547 0.36792 Eigenvalues --- 0.37219 0.53599 RFO step: Lambda=-5.45540634D-05 EMin= 1.28211974D-03 Quartic linear search produced a step of -0.03033. Iteration 1 RMS(Cart)= 0.01955528 RMS(Int)= 0.00042168 Iteration 2 RMS(Cart)= 0.00042934 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75476 0.00045 0.00007 0.00064 0.00071 2.75547 R2 2.06931 -0.00024 -0.00030 0.00152 0.00122 2.07053 R3 2.09132 -0.00070 -0.00046 -0.00009 -0.00055 2.09077 R4 2.05707 -0.00068 -0.00044 -0.00131 -0.00175 2.05532 R5 2.76664 -0.00044 -0.00004 -0.00173 -0.00177 2.76487 R6 2.76497 -0.00008 -0.00012 0.00052 0.00040 2.76537 R7 2.05569 -0.00009 -0.00004 -0.00008 -0.00012 2.05558 R8 2.08690 -0.00017 -0.00014 0.00061 0.00047 2.08737 R9 2.06947 0.00031 0.00004 0.00054 0.00058 2.07005 R10 2.87742 -0.00015 -0.00002 -0.00029 -0.00031 2.87711 R11 2.09266 0.00005 -0.00008 0.00036 0.00028 2.09294 R12 2.08601 0.00015 0.00013 -0.00028 -0.00015 2.08586 R13 2.05845 0.00004 0.00000 0.00008 0.00009 2.05854 R14 2.06214 -0.00004 -0.00004 0.00008 0.00004 2.06218 R15 2.06193 0.00003 0.00003 0.00000 0.00003 2.06196 A1 1.94452 0.00018 0.00039 -0.00254 -0.00216 1.94237 A2 1.85388 -0.00065 -0.00068 -0.00353 -0.00421 1.84967 A3 1.98917 0.00063 0.00010 0.00665 0.00675 1.99592 A4 1.80865 0.00019 0.00016 -0.00530 -0.00516 1.80349 A5 1.95487 -0.00018 0.00030 0.00020 0.00050 1.95537 A6 1.90023 -0.00026 -0.00038 0.00332 0.00295 1.90318 A7 2.08241 -0.00024 -0.00038 0.00079 0.00041 2.08282 A8 2.11649 0.00064 0.00025 0.00036 0.00061 2.11710 A9 2.08429 -0.00040 0.00013 -0.00115 -0.00103 2.08327 A10 1.99720 -0.00011 -0.00006 0.00045 0.00039 1.99760 A11 1.85308 0.00046 0.00028 -0.00021 0.00007 1.85314 A12 1.93582 -0.00036 -0.00028 -0.00084 -0.00112 1.93470 A13 1.90034 0.00007 0.00008 0.00094 0.00102 1.90136 A14 1.94824 0.00011 0.00001 0.00100 0.00101 1.94926 A15 1.81731 -0.00014 -0.00001 -0.00154 -0.00155 1.81575 A16 2.09563 0.00024 -0.00009 0.00095 0.00086 2.09649 A17 1.82074 0.00005 0.00006 0.00167 0.00173 1.82247 A18 1.84688 -0.00035 -0.00011 -0.00246 -0.00256 1.84432 A19 1.95182 -0.00007 0.00019 -0.00006 0.00012 1.95195 A20 1.95835 0.00012 0.00001 -0.00024 -0.00023 1.95812 A21 1.75488 -0.00004 -0.00006 0.00002 -0.00004 1.75484 A22 1.90844 -0.00009 -0.00001 -0.00044 -0.00044 1.90800 A23 1.95147 0.00003 -0.00013 0.00076 0.00063 1.95210 A24 1.95533 -0.00002 0.00007 -0.00025 -0.00019 1.95514 A25 1.87594 0.00004 0.00007 0.00004 0.00011 1.87604 A26 1.87433 0.00004 0.00000 -0.00005 -0.00005 1.87429 A27 1.89508 0.00001 0.00000 -0.00008 -0.00007 1.89501 D1 2.41402 0.00000 0.00251 -0.05066 -0.04817 2.36586 D2 -0.72851 0.00008 0.00285 -0.04658 -0.04374 -0.77225 D3 -1.91111 -0.00004 0.00251 -0.06000 -0.05748 -1.96859 D4 1.22954 0.00003 0.00285 -0.05592 -0.05305 1.17649 D5 0.18105 -0.00043 0.00165 -0.05434 -0.05270 0.12835 D6 -2.96148 -0.00036 0.00199 -0.05026 -0.04827 -3.00975 D7 2.96813 -0.00005 -0.00051 0.00451 0.00401 2.97213 D8 -1.21854 0.00029 -0.00025 0.00581 0.00556 -1.21297 D9 0.74512 0.00021 -0.00024 0.00350 0.00325 0.74837 D10 -0.17254 -0.00012 -0.00084 0.00051 -0.00033 -0.17288 D11 1.92398 0.00022 -0.00058 0.00181 0.00122 1.92520 D12 -2.39555 0.00013 -0.00058 -0.00051 -0.00109 -2.39664 D13 -0.00691 0.00002 -0.00077 0.00414 0.00337 -0.00354 D14 2.19655 0.00014 -0.00053 0.00627 0.00574 2.20230 D15 -2.24382 -0.00001 -0.00061 0.00606 0.00544 -2.23837 D16 3.13375 0.00009 -0.00043 0.00822 0.00779 3.14154 D17 -0.94598 0.00021 -0.00019 0.01036 0.01017 -0.93581 D18 0.89684 0.00007 -0.00027 0.01014 0.00987 0.90671 D19 -3.11967 0.00010 0.00035 0.00000 0.00035 -3.11932 D20 -1.04427 0.00011 0.00034 0.00024 0.00058 -1.04368 D21 1.08771 0.00013 0.00030 0.00051 0.00081 1.08852 D22 1.02246 -0.00010 0.00016 -0.00314 -0.00298 1.01949 D23 3.09787 -0.00009 0.00016 -0.00290 -0.00274 3.09513 D24 -1.05334 -0.00008 0.00012 -0.00263 -0.00251 -1.05586 D25 -0.93436 -0.00008 0.00012 -0.00298 -0.00286 -0.93722 D26 1.14105 -0.00007 0.00012 -0.00274 -0.00263 1.13842 D27 -3.01016 -0.00006 0.00008 -0.00247 -0.00240 -3.01256 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.088587 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-2.813229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017866 0.003108 0.022819 2 6 0 0.029863 -0.007536 1.480863 3 6 0 1.310527 -0.053848 2.186865 4 1 0 1.239138 0.107992 3.260152 5 1 0 1.727112 -1.060204 2.002958 6 1 0 2.036220 0.622933 1.722874 7 6 0 -1.213704 0.022824 2.251629 8 6 0 -2.555949 0.071201 1.534658 9 1 0 -3.357034 0.111239 2.271750 10 1 0 -2.647157 0.956221 0.902779 11 1 0 -2.723133 -0.814099 0.919124 12 1 0 -1.139700 -0.850252 2.929051 13 1 0 -1.096773 0.849332 2.973825 14 1 0 -0.736900 -0.685008 -0.373837 15 1 0 -0.364814 0.998658 -0.271338 16 1 0 0.992203 -0.152019 -0.434930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458133 0.000000 3 C 2.521371 1.463107 0.000000 4 H 3.461623 2.154428 1.087765 0.000000 5 H 2.823669 2.064303 1.104590 1.784191 0.000000 6 H 2.710742 2.116962 1.095422 1.806579 1.734055 7 C 2.546517 1.463373 2.526225 2.653451 3.143753 8 C 2.985770 2.587570 3.923092 4.169097 4.454660 9 H 4.057011 3.480040 4.671251 4.701250 5.224277 10 H 2.963967 2.903351 4.281633 4.623850 4.940708 11 H 2.997377 2.923197 4.295994 4.693640 4.586932 12 H 3.242587 2.043354 2.681177 2.585871 3.019990 13 H 3.266030 2.057296 2.688890 2.467397 3.544466 14 H 1.095679 2.118208 3.338789 4.211823 3.444022 15 H 1.106387 2.058739 3.155519 3.979620 3.713152 16 H 1.087627 2.148776 2.642873 3.712440 2.703367 6 7 8 9 10 6 H 0.000000 7 C 3.346896 0.000000 8 C 4.629023 1.522501 0.000000 9 H 5.445208 2.145248 1.089332 0.000000 10 H 4.766305 2.178397 1.091261 1.758409 0.000000 11 H 5.036121 2.180456 1.091141 1.757178 1.772024 12 H 3.702918 1.107538 2.190701 2.504612 3.105085 13 H 3.381091 1.103791 2.192232 2.479208 2.589276 14 H 3.714445 2.760695 2.742835 3.807655 2.823555 15 H 3.143727 2.835177 2.987118 4.025940 2.566991 16 H 2.519254 3.480545 4.064295 5.129453 4.032692 11 12 13 14 15 11 H 0.000000 12 H 2.558980 0.000000 13 H 3.103843 1.700715 0.000000 14 H 2.373507 3.331460 3.700074 0.000000 15 H 3.203897 3.776428 3.330037 1.727335 0.000000 16 H 4.009431 4.043379 4.121424 1.810417 1.786706 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 0.524179 1.457273 -0.009798 2 6 0 0.531022 -0.000792 0.002439 3 6 0 1.809845 -0.711605 0.008742 4 1 0 1.729190 -1.782009 0.184702 5 1 0 2.259612 -0.544714 -0.986233 6 1 0 2.514899 -0.239528 0.701557 7 6 0 -0.715770 -0.766930 0.004175 8 6 0 -2.056168 -0.044917 -0.002238 9 1 0 -2.860902 -0.778679 0.023056 10 1 0 -2.173714 0.600929 0.869493 11 1 0 -2.192166 0.557333 -0.901899 12 1 0 -0.615979 -1.458072 -0.855479 13 1 0 -0.628488 -1.476577 0.845090 14 1 0 -0.206321 1.845653 -0.728159 15 1 0 0.110452 1.768108 0.968110 16 1 0 1.504762 1.909374 -0.140159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8806575 3.4991937 2.5725009 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 184.3105263102 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. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.77D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/672889/Gau-1067.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000210 0.000811 0.000060 Ang= 0.10 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. SCF Done: E(RB3LYP) = -196.929472344 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0051 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 -0.000286671 0.000916070 -0.000224602 2 6 -0.000190742 0.000086056 0.000018543 3 6 -0.000121333 -0.000994969 0.000210159 4 1 -0.000003255 0.000058169 -0.000075821 5 1 0.000160390 0.000388952 -0.000108032 6 1 0.000017980 0.000247862 0.000032578 7 6 -0.000142545 -0.000706794 -0.000277453 8 6 0.000080969 0.000060657 0.000020661 9 1 0.000001408 -0.000011775 0.000018903 10 1 -0.000020073 -0.000022436 0.000043988 11 1 0.000062441 -0.000007717 -0.000062709 12 1 -0.000006345 0.000334852 0.000093004 13 1 0.000199461 0.000337522 0.000057350 14 1 0.000217110 -0.000086559 0.000159333 15 1 0.000368644 -0.000532874 -0.000040733 16 1 -0.000337438 -0.000067018 0.000134831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994969 RMS 0.000283581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595879 RMS 0.000156316 Search for a local minimum. Step number 7 out of a maximum of 79 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 4 5 6 7 DE= -2.70D-05 DEPred=-2.81D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.1204D+00 3.7984D-01 Trust test= 9.58D-01 RLast= 1.27D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00460 0.00694 0.01265 0.01733 Eigenvalues --- 0.03412 0.05121 0.05402 0.05761 0.06391 Eigenvalues --- 0.07120 0.07778 0.08047 0.11037 0.13662 Eigenvalues --- 0.15698 0.15939 0.15981 0.16000 0.16000 Eigenvalues --- 0.16006 0.16109 0.16307 0.16917 0.22204 Eigenvalues --- 0.24406 0.25701 0.30170 0.30503 0.32549 Eigenvalues --- 0.33131 0.33296 0.33565 0.33819 0.34601 Eigenvalues --- 0.34811 0.34825 0.34861 0.35826 0.36656 Eigenvalues --- 0.37469 0.55659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.62920975D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15428 -0.15428 Iteration 1 RMS(Cart)= 0.01141110 RMS(Int)= 0.00009236 Iteration 2 RMS(Cart)= 0.00010681 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75547 -0.00003 0.00011 0.00022 0.00032 2.75580 R2 2.07053 -0.00015 0.00019 0.00064 0.00083 2.07137 R3 2.09077 -0.00060 -0.00009 0.00172 0.00163 2.09240 R4 2.05532 -0.00035 -0.00027 0.00239 0.00212 2.05744 R5 2.76487 0.00008 -0.00027 0.00069 0.00042 2.76529 R6 2.76537 -0.00020 0.00006 -0.00027 -0.00021 2.76516 R7 2.05558 -0.00007 -0.00002 -0.00001 -0.00003 2.05555 R8 2.08737 -0.00028 0.00007 -0.00034 -0.00027 2.08711 R9 2.07005 0.00015 0.00009 0.00077 0.00086 2.07091 R10 2.87711 -0.00012 -0.00005 -0.00049 -0.00054 2.87658 R11 2.09294 -0.00021 0.00004 0.00021 0.00025 2.09320 R12 2.08586 0.00031 -0.00002 0.00023 0.00020 2.08606 R13 2.05854 0.00001 0.00001 0.00007 0.00009 2.05862 R14 2.06218 -0.00004 0.00001 0.00012 0.00013 2.06231 R15 2.06196 0.00003 0.00000 -0.00011 -0.00011 2.06185 A1 1.94237 -0.00022 -0.00033 0.00027 -0.00006 1.94230 A2 1.84967 0.00040 -0.00065 0.00265 0.00200 1.85167 A3 1.99592 -0.00006 0.00104 -0.00136 -0.00032 1.99560 A4 1.80349 0.00009 -0.00080 0.00430 0.00350 1.80699 A5 1.95537 -0.00004 0.00008 -0.00213 -0.00206 1.95332 A6 1.90318 -0.00013 0.00045 -0.00297 -0.00252 1.90067 A7 2.08282 0.00002 0.00006 0.00170 0.00176 2.08458 A8 2.11710 0.00004 0.00009 0.00018 0.00027 2.11737 A9 2.08327 -0.00006 -0.00016 -0.00189 -0.00205 2.08122 A10 1.99760 -0.00004 0.00006 -0.00026 -0.00020 1.99739 A11 1.85314 0.00031 0.00001 0.00405 0.00406 1.85720 A12 1.93470 -0.00014 -0.00017 -0.00190 -0.00207 1.93263 A13 1.90136 0.00005 0.00016 0.00220 0.00235 1.90371 A14 1.94926 -0.00006 0.00016 -0.00249 -0.00234 1.94692 A15 1.81575 -0.00010 -0.00024 -0.00120 -0.00144 1.81431 A16 2.09649 -0.00002 0.00013 0.00132 0.00145 2.09794 A17 1.82247 0.00009 0.00027 0.00182 0.00208 1.82455 A18 1.84432 -0.00019 -0.00040 -0.00363 -0.00402 1.84030 A19 1.95195 0.00002 0.00002 0.00062 0.00064 1.95259 A20 1.95812 0.00013 -0.00004 0.00032 0.00029 1.95841 A21 1.75484 -0.00005 -0.00001 -0.00088 -0.00089 1.75395 A22 1.90800 -0.00001 -0.00007 -0.00024 -0.00031 1.90769 A23 1.95210 0.00003 0.00010 0.00093 0.00102 1.95312 A24 1.95514 -0.00006 -0.00003 -0.00098 -0.00101 1.95413 A25 1.87604 -0.00000 0.00002 -0.00018 -0.00016 1.87588 A26 1.87429 0.00005 -0.00001 0.00038 0.00037 1.87466 A27 1.89501 0.00000 -0.00001 0.00011 0.00010 1.89510 D1 2.36586 -0.00015 -0.00743 -0.00129 -0.00872 2.35713 D2 -0.77225 -0.00015 -0.00675 0.00022 -0.00652 -0.77877 D3 -1.96859 0.00007 -0.00887 0.00528 -0.00359 -1.97218 D4 1.17649 0.00006 -0.00819 0.00679 -0.00139 1.17510 D5 0.12835 0.00015 -0.00813 0.00259 -0.00554 0.12281 D6 -3.00975 0.00015 -0.00745 0.00411 -0.00334 -3.01309 D7 2.97213 -0.00003 0.00062 0.01893 0.01954 2.99168 D8 -1.21297 0.00023 0.00086 0.02434 0.02520 -1.18777 D9 0.74837 0.00021 0.00050 0.02420 0.02470 0.77307 D10 -0.17288 -0.00002 -0.00005 0.01745 0.01739 -0.15549 D11 1.92520 0.00024 0.00019 0.02286 0.02305 1.94825 D12 -2.39664 0.00022 -0.00017 0.02272 0.02255 -2.37409 D13 -0.00354 0.00007 0.00052 0.01055 0.01107 0.00753 D14 2.20230 0.00017 0.00089 0.01405 0.01494 2.21724 D15 -2.23837 0.00008 0.00084 0.01250 0.01333 -2.22504 D16 3.14154 0.00006 0.00120 0.01206 0.01326 -3.12839 D17 -0.93581 0.00016 0.00157 0.01556 0.01713 -0.91867 D18 0.90671 0.00007 0.00152 0.01400 0.01552 0.92223 D19 -3.11932 0.00008 0.00005 -0.00487 -0.00482 -3.12414 D20 -1.04368 0.00008 0.00009 -0.00467 -0.00458 -1.04827 D21 1.08852 0.00007 0.00013 -0.00457 -0.00445 1.08407 D22 1.01949 -0.00006 -0.00046 -0.00920 -0.00966 1.00982 D23 3.09513 -0.00005 -0.00042 -0.00901 -0.00943 3.08569 D24 -1.05586 -0.00007 -0.00039 -0.00891 -0.00930 -1.06515 D25 -0.93722 -0.00008 -0.00044 -0.00868 -0.00913 -0.94634 D26 1.13842 -0.00008 -0.00041 -0.00849 -0.00889 1.12953 D27 -3.01256 -0.00010 -0.00037 -0.00839 -0.00876 -3.02132 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.048979 0.001800 NO RMS Displacement 0.011415 0.001200 NO Predicted change in Energy=-1.824154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017852 0.004595 0.021487 2 6 0 0.029654 -0.006413 1.479702 3 6 0 1.308880 -0.061054 2.188174 4 1 0 1.234098 0.082073 3.263872 5 1 0 1.735292 -1.059544 1.985692 6 1 0 2.030782 0.630543 1.739291 7 6 0 -1.213546 0.029014 2.250629 8 6 0 -2.556953 0.068657 1.535903 9 1 0 -3.356720 0.109186 2.274465 10 1 0 -2.653632 0.949815 0.899343 11 1 0 -2.720920 -0.820805 0.925626 12 1 0 -1.138074 -0.834849 2.939818 13 1 0 -1.094552 0.864723 2.961981 14 1 0 -0.735586 -0.685450 -0.375560 15 1 0 -0.362075 1.001512 -0.274853 16 1 0 0.993262 -0.151463 -0.436332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458304 0.000000 3 C 2.523013 1.463330 0.000000 4 H 3.463858 2.154478 1.087752 0.000000 5 H 2.817816 2.067440 1.104449 1.785561 0.000000 6 H 2.719292 2.116037 1.095876 1.805511 1.733327 7 C 2.546765 1.463260 2.524806 2.649611 3.154487 8 C 2.987839 2.588307 3.922620 4.166308 4.460775 9 H 4.058889 3.480308 4.669502 4.696304 5.232389 10 H 2.966630 2.907097 4.287708 4.632323 4.947759 11 H 2.999938 2.921625 4.290750 4.682387 4.586781 12 H 3.249229 2.044954 2.674194 2.563778 3.035964 13 H 3.259411 2.054231 2.689298 2.475134 3.558645 14 H 1.096119 2.118651 3.338030 4.208825 3.438123 15 H 1.107251 2.061026 3.160322 3.989450 3.709037 16 H 1.088751 2.149597 2.644961 3.715380 2.690988 6 7 8 9 10 6 H 0.000000 7 C 3.339007 0.000000 8 C 4.626488 1.522218 0.000000 9 H 5.439062 2.144806 1.089377 0.000000 10 H 4.769820 2.178921 1.091327 1.758394 0.000000 11 H 5.034594 2.179450 1.091085 1.757410 1.772094 12 H 3.691922 1.107671 2.191008 2.501257 3.105717 13 H 3.364152 1.103898 2.192267 2.482120 2.586976 14 H 3.722529 2.763290 2.745860 3.811092 2.824601 15 H 3.149628 2.837043 2.994419 4.032762 2.575391 16 H 2.534032 3.481714 4.067209 5.132125 4.036914 11 12 13 14 15 11 H 0.000000 12 H 2.561751 0.000000 13 H 3.103678 1.700273 0.000000 14 H 2.377595 3.343060 3.697441 0.000000 15 H 3.213431 3.782658 3.321494 1.730749 0.000000 16 H 4.012244 4.050679 4.115839 1.810456 1.786719 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 0.525177 1.458251 -0.008284 2 6 0 0.531104 0.000013 0.004267 3 6 0 1.808400 -0.714024 0.004014 4 1 0 1.724246 -1.787005 0.161602 5 1 0 2.269012 -0.529154 -0.982630 6 1 0 2.508550 -0.256829 0.712328 7 6 0 -0.715872 -0.765591 0.010021 8 6 0 -2.056782 -0.045300 -0.006975 9 1 0 -2.860612 -0.780120 0.018306 10 1 0 -2.180314 0.605646 0.860207 11 1 0 -2.188131 0.551265 -0.911035 12 1 0 -0.614341 -1.468802 -0.839756 13 1 0 -0.628094 -1.463909 0.860455 14 1 0 -0.202923 1.847014 -0.729541 15 1 0 0.113211 1.771936 0.970435 16 1 0 1.507234 1.909860 -0.138638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8703506 3.4992670 2.5716193 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 184.2784873886 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. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.77D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/672889/Gau-1067.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000272 0.000254 Ang= 0.04 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. SCF Done: E(RB3LYP) = -196.929498493 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0051 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 0.000539934 0.001472661 -0.000831059 2 6 -0.000312129 -0.000576623 0.000212321 3 6 0.000074017 -0.000798628 0.000006457 4 1 -0.000027980 0.000090041 -0.000102560 5 1 -0.000022412 0.000483877 -0.000082593 6 1 -0.000021745 0.000215285 -0.000046706 7 6 -0.000055328 -0.001049696 -0.000233833 8 6 0.000063090 0.000250296 0.000000030 9 1 -0.000004307 -0.000015209 -0.000022560 10 1 0.000030593 -0.000076492 0.000050136 11 1 0.000016715 -0.000043741 -0.000084859 12 1 -0.000007976 0.000532675 -0.000085381 13 1 0.000129485 0.000505477 0.000232933 14 1 0.000230039 0.000252909 0.000332003 15 1 0.000272004 -0.001192987 0.000135499 16 1 -0.000903999 -0.000049842 0.000520173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472661 RMS 0.000439587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203442 RMS 0.000258898 Search for a local minimum. Step number 8 out of a maximum of 79 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 4 5 6 7 8 DE= -2.61D-05 DEPred=-1.82D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 1.1204D+00 2.1328D-01 Trust test= 1.43D+00 RLast= 7.11D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00374 0.00531 0.01259 0.02182 Eigenvalues --- 0.03310 0.05112 0.05408 0.05762 0.06278 Eigenvalues --- 0.07409 0.07883 0.08000 0.10999 0.13843 Eigenvalues --- 0.15823 0.15925 0.15975 0.16000 0.16005 Eigenvalues --- 0.16048 0.16131 0.16470 0.17067 0.22326 Eigenvalues --- 0.24941 0.26620 0.30158 0.30640 0.32654 Eigenvalues --- 0.33212 0.33527 0.33739 0.33771 0.34601 Eigenvalues --- 0.34816 0.34834 0.34869 0.35839 0.36610 Eigenvalues --- 0.37757 0.66336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.81856386D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61951 -1.03125 -0.58827 Iteration 1 RMS(Cart)= 0.02331153 RMS(Int)= 0.00033031 Iteration 2 RMS(Cart)= 0.00037824 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75580 -0.00015 0.00094 -0.00077 0.00017 2.75597 R2 2.07137 -0.00044 0.00207 -0.00098 0.00109 2.07245 R3 2.09240 -0.00120 0.00232 -0.00211 0.00021 2.09261 R4 2.05744 -0.00102 0.00241 -0.00225 0.00016 2.05760 R5 2.76529 -0.00011 -0.00036 -0.00001 -0.00037 2.76493 R6 2.76516 -0.00022 -0.00011 -0.00058 -0.00069 2.76447 R7 2.05555 -0.00009 -0.00011 -0.00011 -0.00022 2.05533 R8 2.08711 -0.00043 -0.00015 -0.00103 -0.00119 2.08592 R9 2.07091 0.00014 0.00173 0.00016 0.00189 2.07280 R10 2.87658 -0.00007 -0.00105 0.00006 -0.00099 2.87559 R11 2.09320 -0.00047 0.00057 -0.00151 -0.00093 2.09226 R12 2.08606 0.00055 0.00024 0.00147 0.00171 2.08777 R13 2.05862 -0.00001 0.00019 -0.00010 0.00009 2.05872 R14 2.06231 -0.00009 0.00023 -0.00022 0.00001 2.06232 R15 2.06185 0.00008 -0.00015 0.00020 0.00005 2.06190 A1 1.94230 -0.00035 -0.00137 -0.00279 -0.00417 1.93813 A2 1.85167 0.00040 0.00076 0.00212 0.00288 1.85455 A3 1.99560 -0.00011 0.00345 -0.00124 0.00220 1.99780 A4 1.80699 -0.00009 0.00264 -0.00223 0.00041 1.80740 A5 1.95332 0.00011 -0.00304 0.00092 -0.00211 1.95120 A6 1.90067 0.00007 -0.00234 0.00342 0.00107 1.90174 A7 2.08458 -0.00031 0.00310 -0.00146 0.00163 2.08621 A8 2.11737 -0.00003 0.00080 -0.00103 -0.00024 2.11714 A9 2.08122 0.00035 -0.00392 0.00255 -0.00138 2.07984 A10 1.99739 -0.00003 -0.00010 0.00044 0.00031 1.99770 A11 1.85720 0.00015 0.00661 -0.00033 0.00627 1.86347 A12 1.93263 -0.00022 -0.00401 -0.00103 -0.00505 1.92758 A13 1.90371 0.00011 0.00441 0.00110 0.00547 1.90919 A14 1.94692 0.00001 -0.00319 -0.00022 -0.00342 1.94350 A15 1.81431 -0.00001 -0.00324 0.00005 -0.00318 1.81113 A16 2.09794 -0.00023 0.00286 -0.00170 0.00113 2.09907 A17 1.82455 0.00015 0.00439 0.00139 0.00575 1.83030 A18 1.84030 -0.00003 -0.00802 -0.00035 -0.00838 1.83192 A19 1.95259 0.00013 0.00111 0.00200 0.00307 1.95566 A20 1.95841 0.00008 0.00033 -0.00097 -0.00065 1.95776 A21 1.75395 -0.00007 -0.00146 -0.00006 -0.00150 1.75245 A22 1.90769 0.00004 -0.00077 0.00077 0.00000 1.90769 A23 1.95312 -0.00004 0.00203 -0.00058 0.00145 1.95458 A24 1.95413 -0.00001 -0.00174 -0.00001 -0.00175 1.95238 A25 1.87588 0.00001 -0.00020 0.00017 -0.00003 1.87585 A26 1.87466 0.00000 0.00058 0.00001 0.00058 1.87524 A27 1.89510 -0.00000 0.00011 -0.00033 -0.00022 1.89488 D1 2.35713 0.00001 -0.04246 0.00795 -0.03452 2.32262 D2 -0.77877 -0.00011 -0.03630 -0.00609 -0.04239 -0.82116 D3 -1.97218 -0.00005 -0.03963 0.00517 -0.03446 -2.00664 D4 1.17510 -0.00016 -0.03346 -0.00887 -0.04233 1.13277 D5 0.12281 0.00025 -0.03997 0.01017 -0.02980 0.09302 D6 -3.01309 0.00014 -0.03380 -0.00387 -0.03767 -3.05076 D7 2.99168 -0.00011 0.03401 -0.00692 0.02708 3.01876 D8 -1.18777 0.00012 0.04409 -0.00550 0.03861 -1.14916 D9 0.77307 0.00008 0.04192 -0.00611 0.03579 0.80886 D10 -0.15549 0.00000 0.02797 0.00682 0.03478 -0.12070 D11 1.94825 0.00024 0.03805 0.00823 0.04631 1.99456 D12 -2.37409 0.00020 0.03588 0.00763 0.04350 -2.33059 D13 0.00753 0.00003 0.01991 0.00597 0.02587 0.03340 D14 2.21724 0.00018 0.02758 0.00873 0.03633 2.25357 D15 -2.22504 0.00014 0.02480 0.00904 0.03382 -2.19122 D16 -3.12839 -0.00008 0.02606 -0.00803 0.01802 -3.11037 D17 -0.91867 0.00006 0.03373 -0.00527 0.02848 -0.89019 D18 0.92223 0.00003 0.03095 -0.00496 0.02597 0.94820 D19 -3.12414 0.00010 -0.00759 0.00204 -0.00555 -3.12969 D20 -1.04827 0.00011 -0.00708 0.00239 -0.00468 -1.05295 D21 1.08407 0.00008 -0.00672 0.00153 -0.00519 1.07888 D22 1.00982 -0.00004 -0.01740 -0.00042 -0.01783 0.99199 D23 3.08569 -0.00003 -0.01689 -0.00007 -0.01696 3.06873 D24 -1.06515 -0.00007 -0.01653 -0.00093 -0.01747 -1.08262 D25 -0.94634 -0.00008 -0.01646 -0.00098 -0.01744 -0.96378 D26 1.12953 -0.00007 -0.01595 -0.00062 -0.01657 1.11296 D27 -3.02132 -0.00010 -0.01559 -0.00148 -0.01707 -3.03839 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.091915 0.001800 NO RMS Displacement 0.023306 0.001200 NO Predicted change in Energy=-2.886206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018761 0.008057 0.021197 2 6 0 0.029682 -0.010943 1.479428 3 6 0 1.306799 -0.077888 2.190244 4 1 0 1.227993 0.033434 3.269294 5 1 0 1.751240 -1.060447 1.954721 6 1 0 2.019602 0.639612 1.765692 7 6 0 -1.213126 0.038382 2.249531 8 6 0 -2.556888 0.067368 1.536074 9 1 0 -3.355985 0.115166 2.275000 10 1 0 -2.656856 0.939926 0.888269 11 1 0 -2.718426 -0.830302 0.937230 12 1 0 -1.139197 -0.805388 2.962572 13 1 0 -1.088199 0.893197 2.938204 14 1 0 -0.716363 -0.702020 -0.376451 15 1 0 -0.388229 0.995015 -0.272943 16 1 0 0.996956 -0.122626 -0.438821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458396 0.000000 3 C 2.524123 1.463137 0.000000 4 H 3.465981 2.154423 1.087636 0.000000 5 H 2.807437 2.071503 1.103821 1.788425 0.000000 6 H 2.728642 2.113043 1.096876 1.804138 1.731459 7 C 2.546358 1.462895 2.523303 2.645563 3.175186 8 C 2.988702 2.588375 3.921367 4.162996 4.472941 9 H 4.059559 3.480170 4.667549 4.691286 5.250562 10 H 2.962959 2.910517 4.294374 4.645758 4.956826 11 H 3.005687 2.918463 4.282360 4.664632 4.589790 12 H 3.264085 2.048691 2.666204 2.530077 3.071717 13 H 3.243111 2.048208 2.690440 2.492701 3.584184 14 H 1.096696 2.116237 3.327259 4.196769 3.413488 15 H 1.107360 2.063348 3.176717 4.010518 3.710086 16 H 1.088834 2.151226 2.647638 3.718582 2.679085 6 7 8 9 10 6 H 0.000000 7 C 3.323568 0.000000 8 C 4.617840 1.521696 0.000000 9 H 5.425069 2.144386 1.089428 0.000000 10 H 4.767528 2.179489 1.091330 1.758417 0.000000 11 H 5.029503 2.177769 1.091110 1.757846 1.771975 12 H 3.674038 1.107177 2.192362 2.496863 3.106790 13 H 3.331294 1.104801 2.192034 2.487575 2.581686 14 H 3.724817 2.773220 2.763556 3.829568 2.839193 15 H 3.174901 2.821077 2.972567 4.009205 2.549141 16 H 2.546898 3.483910 4.070150 5.135122 4.029954 11 12 13 14 15 11 H 0.000000 12 H 2.568384 0.000000 13 H 3.103544 1.699524 0.000000 14 H 2.398013 3.367276 3.697285 0.000000 15 H 3.197830 3.778090 3.288129 1.731564 0.000000 16 H 4.024722 4.074162 4.096837 1.809710 1.787561 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 0.525396 1.458902 -0.004502 2 6 0 0.531318 0.000537 0.002923 3 6 0 1.807256 -0.715501 -0.003475 4 1 0 1.720126 -1.792116 0.124040 5 1 0 2.289028 -0.499108 -0.972748 6 1 0 2.494397 -0.280441 0.732526 7 6 0 -0.715467 -0.764524 0.019405 8 6 0 -2.056574 -0.046311 -0.014666 9 1 0 -2.859782 -0.781666 0.016347 10 1 0 -2.186552 0.617384 0.841848 11 1 0 -2.182104 0.536831 -0.928290 12 1 0 -0.612841 -1.492844 -0.808158 13 1 0 -0.625271 -1.438132 0.890440 14 1 0 -0.181114 1.846110 -0.748583 15 1 0 0.082954 1.772041 0.961124 16 1 0 1.509584 1.913327 -0.106651 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8649091 3.5008343 2.5720678 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 184.2849818217 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. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/672889/Gau-1067.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000424 0.000924 -0.000084 Ang= 0.12 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. SCF Done: E(RB3LYP) = -196.929530965 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0051 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 0.000704880 0.002361083 -0.001018332 2 6 -0.000202004 -0.000263717 0.000301870 3 6 0.000459231 -0.000568085 -0.000289859 4 1 -0.000031738 0.000031634 -0.000084327 5 1 -0.000131119 0.000375599 0.000068263 6 1 -0.000187144 0.000117205 -0.000045049 7 6 0.000115383 -0.001582461 -0.000000228 8 6 -0.000023853 0.000301802 -0.000025881 9 1 -0.000005366 -0.000007929 -0.000080618 10 1 0.000056339 -0.000088011 0.000054762 11 1 -0.000040532 -0.000059752 -0.000083078 12 1 -0.000147407 0.000610343 -0.000229589 13 1 0.000078123 0.000563098 0.000254271 14 1 0.000128563 0.000312051 0.000340825 15 1 0.000213229 -0.001687081 0.000095077 16 1 -0.000986586 -0.000415779 0.000741893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361083 RMS 0.000585505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606705 RMS 0.000337713 Search for a local minimum. Step number 9 out of a maximum of 79 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 7 8 9 DE= -3.25D-05 DEPred=-2.89D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.1204D+00 4.6592D-01 Trust test= 1.13D+00 RLast= 1.55D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00328 0.00514 0.01256 0.02214 Eigenvalues --- 0.03257 0.05103 0.05405 0.05761 0.06299 Eigenvalues --- 0.07307 0.07925 0.08354 0.11039 0.13830 Eigenvalues --- 0.15805 0.15876 0.15980 0.16000 0.16010 Eigenvalues --- 0.16065 0.16197 0.16448 0.17635 0.22366 Eigenvalues --- 0.24891 0.27413 0.30203 0.30583 0.32712 Eigenvalues --- 0.33178 0.33460 0.33599 0.33981 0.34601 Eigenvalues --- 0.34817 0.34838 0.34887 0.35999 0.36652 Eigenvalues --- 0.37800 0.63567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.08573818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63676 -0.47434 -0.37281 0.21040 Iteration 1 RMS(Cart)= 0.01488797 RMS(Int)= 0.00017044 Iteration 2 RMS(Cart)= 0.00017896 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75597 -0.00015 0.00001 0.00048 0.00050 2.75647 R2 2.07245 -0.00041 0.00057 -0.00074 -0.00017 2.07229 R3 2.09261 -0.00161 0.00051 -0.00243 -0.00192 2.09069 R4 2.05760 -0.00115 0.00081 -0.00200 -0.00119 2.05641 R5 2.76493 -0.00007 0.00021 -0.00023 -0.00002 2.76491 R6 2.76447 -0.00009 -0.00056 -0.00010 -0.00066 2.76381 R7 2.05533 -0.00008 -0.00012 -0.00011 -0.00023 2.05511 R8 2.08592 -0.00040 -0.00090 -0.00074 -0.00164 2.08428 R9 2.07280 -0.00003 0.00122 0.00012 0.00134 2.07413 R10 2.87559 0.00008 -0.00065 0.00035 -0.00030 2.87529 R11 2.09226 -0.00062 -0.00061 -0.00117 -0.00179 2.09048 R12 2.08777 0.00060 0.00115 0.00114 0.00229 2.09007 R13 2.05872 -0.00005 0.00006 -0.00011 -0.00005 2.05867 R14 2.06232 -0.00011 0.00002 -0.00019 -0.00017 2.06214 R15 2.06190 0.00010 0.00001 0.00016 0.00016 2.06206 A1 1.93813 -0.00045 -0.00221 -0.00096 -0.00317 1.93496 A2 1.85455 0.00074 0.00304 0.00021 0.00326 1.85780 A3 1.99780 -0.00037 -0.00007 -0.00029 -0.00036 1.99744 A4 1.80740 -0.00030 0.00191 -0.00240 -0.00048 1.80692 A5 1.95120 0.00015 -0.00179 0.00065 -0.00114 1.95006 A6 1.90174 0.00028 -0.00034 0.00266 0.00231 1.90405 A7 2.08621 -0.00050 0.00124 -0.00214 -0.00092 2.08529 A8 2.11714 -0.00016 -0.00023 0.00036 0.00011 2.11725 A9 2.07984 0.00065 -0.00100 0.00179 0.00078 2.08062 A10 1.99770 -0.00001 0.00008 0.00017 0.00022 1.99792 A11 1.86347 0.00011 0.00464 0.00119 0.00582 1.86929 A12 1.92758 -0.00030 -0.00332 -0.00234 -0.00567 1.92191 A13 1.90919 0.00004 0.00365 0.00062 0.00424 1.91342 A14 1.94350 0.00009 -0.00277 0.00013 -0.00267 1.94083 A15 1.81113 0.00010 -0.00193 0.00035 -0.00156 1.80957 A16 2.09907 -0.00037 0.00077 -0.00067 0.00006 2.09913 A17 1.83030 0.00030 0.00364 0.00287 0.00648 1.83678 A18 1.83192 0.00005 -0.00545 -0.00180 -0.00725 1.82467 A19 1.95566 0.00009 0.00204 0.00135 0.00335 1.95901 A20 1.95776 0.00005 -0.00032 -0.00143 -0.00177 1.95599 A21 1.75245 -0.00005 -0.00109 -0.00019 -0.00125 1.75119 A22 1.90769 0.00010 0.00004 0.00056 0.00060 1.90829 A23 1.95458 -0.00009 0.00096 -0.00049 0.00047 1.95505 A24 1.95238 0.00005 -0.00124 0.00024 -0.00100 1.95139 A25 1.87585 -0.00000 -0.00007 0.00010 0.00004 1.87589 A26 1.87524 -0.00005 0.00044 -0.00033 0.00011 1.87535 A27 1.89488 -0.00001 -0.00011 -0.00009 -0.00020 1.89468 D1 2.32262 -0.00003 -0.01326 0.00171 -0.01154 2.31107 D2 -0.82116 -0.00006 -0.01885 0.00158 -0.01726 -0.83841 D3 -2.00664 -0.00019 -0.01043 -0.00143 -0.01186 -2.01850 D4 1.13277 -0.00022 -0.01601 -0.00155 -0.01758 1.11520 D5 0.09302 0.00046 -0.00879 0.00188 -0.00691 0.08611 D6 -3.05076 0.00043 -0.01437 0.00175 -0.01262 -3.06338 D7 3.01876 -0.00007 0.01957 -0.00148 0.01809 3.03685 D8 -1.14916 0.00005 0.02751 0.00027 0.02779 -1.12137 D9 0.80886 0.00008 0.02612 0.00018 0.02629 0.83515 D10 -0.12070 -0.00004 0.02504 -0.00135 0.02368 -0.09702 D11 1.99456 0.00008 0.03298 0.00039 0.03339 2.02795 D12 -2.33059 0.00011 0.03159 0.00031 0.03188 -2.29871 D13 0.03340 -0.00007 0.01756 -0.00206 0.01551 0.04891 D14 2.25357 0.00005 0.02435 0.00199 0.02636 2.27993 D15 -2.19122 0.00011 0.02256 0.00216 0.02469 -2.16653 D16 -3.11037 -0.00010 0.01199 -0.00219 0.00981 -3.10056 D17 -0.89019 0.00002 0.01878 0.00186 0.02066 -0.86954 D18 0.94820 0.00008 0.01698 0.00203 0.01899 0.96719 D19 -3.12969 0.00014 -0.00439 0.00448 0.00010 -3.12959 D20 -1.05295 0.00015 -0.00385 0.00468 0.00083 -1.05212 D21 1.07888 0.00011 -0.00420 0.00438 0.00018 1.07907 D22 0.99199 -0.00005 -0.01230 -0.00041 -0.01271 0.97928 D23 3.06873 -0.00004 -0.01176 -0.00022 -0.01198 3.05675 D24 -1.08262 -0.00008 -0.01210 -0.00052 -0.01263 -1.09524 D25 -0.96378 -0.00007 -0.01198 -0.00013 -0.01212 -0.97590 D26 1.11296 -0.00006 -0.01144 0.00006 -0.01138 1.10157 D27 -3.03839 -0.00010 -0.01179 -0.00024 -0.01203 -3.05042 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.062663 0.001800 NO RMS Displacement 0.014883 0.001200 NO Predicted change in Energy=-1.545648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019278 0.010819 0.021817 2 6 0 0.028969 -0.014749 1.480221 3 6 0 1.305956 -0.088608 2.190564 4 1 0 1.225989 0.000274 3.271488 5 1 0 1.765739 -1.057082 1.931405 6 1 0 2.008201 0.649627 1.782454 7 6 0 -1.213546 0.041856 2.249629 8 6 0 -2.557175 0.065236 1.536047 9 1 0 -3.356654 0.119948 2.274039 10 1 0 -2.656884 0.931483 0.879942 11 1 0 -2.718265 -0.838084 0.945477 12 1 0 -1.141474 -0.786140 2.979683 13 1 0 -1.084759 0.910765 2.921701 14 1 0 -0.710112 -0.704627 -0.376523 15 1 0 -0.395496 0.993653 -0.271436 16 1 0 0.997997 -0.113829 -0.437270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458660 0.000000 3 C 2.523666 1.463126 0.000000 4 H 3.466500 2.154465 1.087516 0.000000 5 H 2.799476 2.075185 1.102953 1.790294 0.000000 6 H 2.731984 2.109526 1.097585 1.802980 1.730268 7 C 2.546363 1.462545 2.523569 2.645233 3.191406 8 C 2.988973 2.587983 3.921204 4.162728 4.483691 9 H 4.059720 3.480048 4.668018 4.691465 5.267040 10 H 2.957337 2.910240 4.296792 4.654390 4.961810 11 H 3.011300 2.917384 4.278588 4.655139 4.596336 12 H 3.275890 2.052649 2.664427 2.511668 3.102286 13 H 3.230810 2.043241 2.692365 2.508168 3.602562 14 H 1.096607 2.114159 3.321738 4.189673 3.403027 15 H 1.106344 2.065271 3.182400 4.020985 3.705261 16 H 1.088205 2.150721 2.645937 3.717510 2.662663 6 7 8 9 10 6 H 0.000000 7 C 3.311691 0.000000 8 C 4.609218 1.521540 0.000000 9 H 5.413307 2.144669 1.089400 0.000000 10 H 4.759937 2.179611 1.091238 1.758344 0.000000 11 H 5.025266 2.176991 1.091197 1.757966 1.771843 12 H 3.662681 1.106232 2.193885 2.495186 3.107347 13 H 3.306431 1.106015 2.191567 2.491257 2.576972 14 H 3.726179 2.776213 2.768078 3.835308 2.836456 15 H 3.180343 2.816184 2.966784 4.001407 2.538388 16 H 2.555495 3.483474 4.070048 5.135059 4.023168 11 12 13 14 15 11 H 0.000000 12 H 2.574289 0.000000 13 H 3.103591 1.698842 0.000000 14 H 2.407940 3.384794 3.691631 0.000000 15 H 3.198655 3.780729 3.267733 1.730370 0.000000 16 H 4.030774 4.087163 4.082935 1.808416 1.787691 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 0.525986 1.458566 -0.002119 2 6 0 0.530909 -0.000082 0.001367 3 6 0 1.806993 -0.715802 -0.008278 4 1 0 1.719329 -1.794496 0.098609 5 1 0 2.305438 -0.477316 -0.962837 6 1 0 2.481343 -0.295401 0.748827 7 6 0 -0.715902 -0.764267 0.024199 8 6 0 -2.056582 -0.046096 -0.019269 9 1 0 -2.860503 -0.780317 0.018466 10 1 0 -2.187606 0.627332 0.829334 11 1 0 -2.179774 0.526996 -0.939649 12 1 0 -0.614287 -1.510784 -0.785824 13 1 0 -0.623960 -1.419423 0.910532 14 1 0 -0.173193 1.844989 -0.753365 15 1 0 0.074136 1.772522 0.957704 16 1 0 1.510649 1.911984 -0.097199 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8672841 3.5006400 2.5723169 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 184.2967955350 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. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/672889/Gau-1067.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000396 0.000442 0.000063 Ang= 0.07 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. SCF Done: E(RB3LYP) = -196.929555848 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0051 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 0.000546987 0.002223368 -0.000600617 2 6 -0.000050797 -0.000246516 0.000190823 3 6 0.000457657 -0.000151954 -0.000328967 4 1 -0.000022588 -0.000033074 -0.000034379 5 1 -0.000155027 0.000135506 0.000113935 6 1 -0.000201664 0.000034433 -0.000005831 7 6 0.000204133 -0.001161579 0.000179023 8 6 -0.000044065 0.000201563 -0.000068762 9 1 0.000007164 0.000002834 -0.000055122 10 1 0.000044881 -0.000060064 0.000031067 11 1 -0.000048387 -0.000051031 -0.000054250 12 1 -0.000164197 0.000400769 -0.000246161 13 1 0.000012050 0.000397001 0.000143122 14 1 -0.000015618 0.000122001 0.000224798 15 1 0.000089326 -0.001360125 -0.000036164 16 1 -0.000659856 -0.000453131 0.000547484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223368 RMS 0.000477046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231524 RMS 0.000267794 Search for a local minimum. Step number 10 out of a maximum of 79 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 7 8 9 10 DE= -2.49D-05 DEPred=-1.55D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 1.1204D+00 2.8680D-01 Trust test= 1.61D+00 RLast= 9.56D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00343 0.00504 0.01251 0.02192 Eigenvalues --- 0.03088 0.05116 0.05411 0.05758 0.06368 Eigenvalues --- 0.07301 0.07864 0.08782 0.11190 0.13844 Eigenvalues --- 0.15746 0.15917 0.15977 0.16006 0.16028 Eigenvalues --- 0.16064 0.16107 0.16467 0.18471 0.22424 Eigenvalues --- 0.24368 0.27523 0.30287 0.30703 0.32476 Eigenvalues --- 0.32851 0.33270 0.33591 0.34099 0.34601 Eigenvalues --- 0.34814 0.34841 0.34890 0.35675 0.36782 Eigenvalues --- 0.37746 0.48695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.93254553D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21768 -1.33559 0.09210 0.23504 -0.20923 Iteration 1 RMS(Cart)= 0.01726467 RMS(Int)= 0.00020645 Iteration 2 RMS(Cart)= 0.00021584 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75647 -0.00013 0.00073 -0.00008 0.00065 2.75712 R2 2.07229 -0.00015 -0.00010 0.00074 0.00064 2.07293 R3 2.09069 -0.00123 -0.00252 -0.00033 -0.00285 2.08783 R4 2.05641 -0.00077 -0.00189 0.00036 -0.00152 2.05488 R5 2.76491 -0.00006 -0.00036 0.00023 -0.00014 2.76477 R6 2.76381 -0.00006 -0.00063 -0.00013 -0.00076 2.76305 R7 2.05511 -0.00004 -0.00027 0.00010 -0.00017 2.05493 R8 2.08428 -0.00021 -0.00175 0.00013 -0.00162 2.08266 R9 2.07413 -0.00010 0.00151 -0.00028 0.00123 2.07536 R10 2.87529 0.00010 -0.00029 0.00027 -0.00002 2.87527 R11 2.09048 -0.00047 -0.00201 -0.00046 -0.00248 2.08800 R12 2.09007 0.00040 0.00256 0.00019 0.00274 2.09281 R13 2.05867 -0.00004 -0.00006 -0.00004 -0.00010 2.05857 R14 2.06214 -0.00007 -0.00021 0.00002 -0.00019 2.06195 R15 2.06206 0.00008 0.00020 0.00004 0.00025 2.06231 A1 1.93496 -0.00043 -0.00382 -0.00261 -0.00644 1.92852 A2 1.85780 0.00078 0.00269 0.00448 0.00716 1.86496 A3 1.99744 -0.00034 0.00072 -0.00134 -0.00065 1.99679 A4 1.80692 -0.00031 -0.00180 -0.00119 -0.00297 1.80395 A5 1.95006 0.00011 -0.00098 -0.00124 -0.00224 1.94782 A6 1.90405 0.00025 0.00337 0.00238 0.00572 1.90976 A7 2.08529 -0.00030 -0.00127 0.00033 -0.00094 2.08435 A8 2.11725 -0.00022 0.00029 -0.00090 -0.00062 2.11663 A9 2.08062 0.00052 0.00095 0.00058 0.00152 2.08214 A10 1.99792 -0.00000 0.00032 0.00008 0.00036 1.99828 A11 1.86929 0.00000 0.00625 -0.00059 0.00565 1.87494 A12 1.92191 -0.00021 -0.00649 0.00015 -0.00635 1.91555 A13 1.91342 -0.00002 0.00467 -0.00081 0.00382 1.91724 A14 1.94083 0.00009 -0.00257 0.00014 -0.00246 1.93837 A15 1.80957 0.00015 -0.00182 0.00109 -0.00071 1.80886 A16 2.09913 -0.00033 0.00008 -0.00073 -0.00071 2.09841 A17 1.83678 0.00027 0.00752 0.00099 0.00848 1.84526 A18 1.82467 0.00009 -0.00828 -0.00002 -0.00832 1.81634 A19 1.95901 0.00003 0.00373 -0.00021 0.00348 1.96249 A20 1.95599 0.00001 -0.00213 -0.00055 -0.00273 1.95326 A21 1.75119 -0.00001 -0.00134 0.00086 -0.00043 1.75077 A22 1.90829 0.00005 0.00065 -0.00012 0.00053 1.90883 A23 1.95505 -0.00007 0.00051 0.00002 0.00052 1.95557 A24 1.95139 0.00006 -0.00102 0.00011 -0.00091 1.95048 A25 1.87589 0.00000 0.00007 -0.00004 0.00003 1.87592 A26 1.87535 -0.00004 0.00005 -0.00002 0.00003 1.87538 A27 1.89468 -0.00001 -0.00023 0.00004 -0.00020 1.89449 D1 2.31107 -0.00008 -0.01984 -0.00154 -0.02137 2.28970 D2 -0.83841 -0.00007 -0.02500 -0.00129 -0.02627 -0.86469 D3 -2.01850 -0.00022 -0.02232 -0.00179 -0.02413 -2.04263 D4 1.11520 -0.00021 -0.02748 -0.00154 -0.02903 1.08617 D5 0.08611 0.00043 -0.01578 0.00353 -0.01225 0.07386 D6 -3.06338 0.00044 -0.02094 0.00378 -0.01715 -3.08053 D7 3.03685 -0.00000 0.01917 0.00050 0.01967 3.05652 D8 -1.12137 -0.00003 0.02980 -0.00091 0.02892 -1.09245 D9 0.83515 0.00005 0.02783 0.00013 0.02794 0.86309 D10 -0.09702 -0.00001 0.02422 0.00027 0.02448 -0.07253 D11 2.02795 -0.00003 0.03485 -0.00114 0.03373 2.06168 D12 -2.29871 0.00005 0.03288 -0.00011 0.03276 -2.26596 D13 0.04891 -0.00007 0.01625 0.00001 0.01626 0.06517 D14 2.27993 -0.00003 0.02863 0.00007 0.02874 2.30867 D15 -2.16653 0.00008 0.02687 0.00134 0.02818 -2.13834 D16 -3.10056 -0.00006 0.01110 0.00026 0.01136 -3.08920 D17 -0.86954 -0.00003 0.02348 0.00032 0.02383 -0.84571 D18 0.96719 0.00009 0.02173 0.00159 0.02328 0.99047 D19 -3.12959 0.00011 0.00097 0.00188 0.00285 -3.12674 D20 -1.05212 0.00011 0.00180 0.00177 0.00357 -1.04855 D21 1.07907 0.00009 0.00112 0.00191 0.00304 1.08210 D22 0.97928 -0.00002 -0.01375 0.00130 -0.01246 0.96682 D23 3.05675 -0.00002 -0.01292 0.00118 -0.01174 3.04501 D24 -1.09524 -0.00004 -0.01360 0.00133 -0.01228 -1.10752 D25 -0.97590 -0.00004 -0.01306 0.00069 -0.01237 -0.98827 D26 1.10157 -0.00005 -0.01223 0.00058 -0.01165 1.08992 D27 -3.05042 -0.00006 -0.01291 0.00072 -0.01218 -3.06261 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.071467 0.001800 NO RMS Displacement 0.017258 0.001200 NO Predicted change in Energy=-1.480706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019610 0.016161 0.023215 2 6 0 0.028707 -0.017904 1.481792 3 6 0 1.305751 -0.101048 2.190855 4 1 0 1.225289 -0.037544 3.273437 5 1 0 1.779906 -1.054315 1.906114 6 1 0 1.996754 0.658451 1.801247 7 6 0 -1.213582 0.045413 2.250281 8 6 0 -2.556554 0.063516 1.535339 9 1 0 -3.356913 0.127442 2.271558 10 1 0 -2.654440 0.922266 0.869343 11 1 0 -2.717925 -0.846285 0.954637 12 1 0 -1.144737 -0.765045 2.998125 13 1 0 -1.081204 0.929781 2.903619 14 1 0 -0.698916 -0.711598 -0.373498 15 1 0 -0.413121 0.988978 -0.271794 16 1 0 0.999138 -0.097729 -0.435030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459004 0.000000 3 C 2.523205 1.463054 0.000000 4 H 3.467058 2.154573 1.087424 0.000000 5 H 2.791034 2.078676 1.102097 1.791924 0.000000 6 H 2.735514 2.105402 1.098234 1.801918 1.729621 7 C 2.545867 1.462143 2.524286 2.646095 3.207619 8 C 2.987538 2.587096 3.920992 4.163356 4.493540 9 H 4.058120 3.479551 4.668957 4.693352 5.283654 10 H 2.947457 2.908314 4.298451 4.664033 4.964392 11 H 3.017525 2.916863 4.274761 4.645409 4.602072 12 H 3.288780 2.057779 2.664107 2.494409 3.135235 13 H 3.216088 2.037547 2.695959 2.528318 3.621823 14 H 1.096948 2.110153 3.311702 4.178163 3.385062 15 H 1.104834 2.069804 3.194890 4.038168 3.705091 16 H 1.087398 2.149957 2.643727 3.715843 2.646812 6 7 8 9 10 6 H 0.000000 7 C 3.299046 0.000000 8 C 4.599703 1.521527 0.000000 9 H 5.400455 2.145006 1.089348 0.000000 10 H 4.750963 2.179893 1.091138 1.758243 0.000000 11 H 5.020874 2.176434 1.091327 1.758047 1.771744 12 H 3.650729 1.104922 2.195332 2.493623 3.107722 13 H 3.280651 1.107466 2.190722 2.494414 2.571654 14 H 3.724673 2.778877 2.774036 3.842558 2.835179 15 H 3.195974 2.809255 2.952374 3.984569 2.515980 16 H 2.562808 3.482457 4.068329 5.133371 4.011286 11 12 13 14 15 11 H 0.000000 12 H 2.580186 0.000000 13 H 3.103513 1.698648 0.000000 14 H 2.420429 3.401389 3.685073 0.000000 15 H 3.191307 3.782093 3.245471 1.727420 0.000000 16 H 4.038324 4.102202 4.065732 1.806657 1.789429 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 0.524969 1.458065 0.001187 2 6 0 0.530672 -0.000927 0.000455 3 6 0 1.807726 -0.714694 -0.013508 4 1 0 1.721136 -1.795364 0.071011 5 1 0 2.321973 -0.452767 -0.952423 6 1 0 2.467889 -0.309583 0.765074 7 6 0 -0.715696 -0.764859 0.029402 8 6 0 -2.055902 -0.046537 -0.024476 9 1 0 -2.860643 -0.779232 0.022722 10 1 0 -2.187155 0.638997 0.814213 11 1 0 -2.177460 0.513755 -0.953072 12 1 0 -0.615733 -1.531056 -0.760410 13 1 0 -0.622290 -1.398277 0.933028 14 1 0 -0.161422 1.839854 -0.764579 15 1 0 0.053207 1.776082 0.948269 16 1 0 1.509883 1.911304 -0.082199 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8718806 3.5010957 2.5732291 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 184.3198622764 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. 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-13362/672889/Gau-1067.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000677 0.000582 -0.000283 Ang= 0.11 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. SCF Done: E(RB3LYP) = -196.929575522 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0051 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 0.000154580 0.001721716 -0.000112242 2 6 0.000056644 -0.000196882 0.000004319 3 6 0.000354182 0.000214551 -0.000292152 4 1 -0.000022706 -0.000082806 -0.000000763 5 1 -0.000123654 -0.000072900 0.000122619 6 1 -0.000147141 -0.000062227 0.000035477 7 6 0.000191914 -0.000503521 0.000247291 8 6 -0.000079450 0.000074514 -0.000069788 9 1 0.000004547 0.000015117 -0.000022126 10 1 0.000018597 -0.000033388 0.000016358 11 1 -0.000030172 -0.000024753 -0.000015561 12 1 -0.000119862 0.000112255 -0.000179591 13 1 -0.000040188 0.000160287 0.000021519 14 1 -0.000035083 -0.000111312 0.000121523 15 1 0.000096450 -0.000850274 -0.000123601 16 1 -0.000278658 -0.000360376 0.000246717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721716 RMS 0.000318630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752666 RMS 0.000170017 Search for a local minimum. Step number 11 out of a maximum of 79 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 11 DE= -1.97D-05 DEPred=-1.48D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.1204D+00 3.3263D-01 Trust test= 1.33D+00 RLast= 1.11D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00418 0.00502 0.01246 0.02229 Eigenvalues --- 0.02981 0.05119 0.05417 0.05755 0.06381 Eigenvalues --- 0.07209 0.07770 0.08419 0.11165 0.13826 Eigenvalues --- 0.15510 0.15926 0.15982 0.16007 0.16022 Eigenvalues --- 0.16050 0.16087 0.16560 0.17435 0.22069 Eigenvalues --- 0.23803 0.26074 0.30206 0.30719 0.31715 Eigenvalues --- 0.32866 0.33242 0.33675 0.33987 0.34603 Eigenvalues --- 0.34802 0.34825 0.34863 0.35324 0.36719 Eigenvalues --- 0.37510 0.42768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.37991877D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73474 -2.00000 1.37656 -0.07522 -0.00030 RFO-DIIS coefs: -0.03578 Iteration 1 RMS(Cart)= 0.01152015 RMS(Int)= 0.00011919 Iteration 2 RMS(Cart)= 0.00011921 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75712 -0.00012 -0.00010 0.00017 0.00007 2.75719 R2 2.07293 0.00005 0.00088 0.00060 0.00148 2.07441 R3 2.08783 -0.00075 0.00039 -0.00312 -0.00272 2.08511 R4 2.05488 -0.00032 0.00042 -0.00124 -0.00082 2.05406 R5 2.76477 -0.00001 -0.00016 0.00010 -0.00006 2.76471 R6 2.76305 0.00004 0.00021 -0.00022 -0.00001 2.76304 R7 2.05493 -0.00000 0.00013 -0.00013 -0.00000 2.05493 R8 2.08266 -0.00002 0.00076 -0.00121 -0.00045 2.08221 R9 2.07536 -0.00015 -0.00053 0.00063 0.00010 2.07546 R10 2.87527 0.00012 0.00022 0.00038 0.00060 2.87587 R11 2.08800 -0.00021 0.00036 -0.00200 -0.00164 2.08636 R12 2.09281 0.00014 -0.00070 0.00213 0.00143 2.09424 R13 2.05857 -0.00002 0.00001 -0.00007 -0.00006 2.05851 R14 2.06195 -0.00004 0.00009 -0.00023 -0.00014 2.06181 R15 2.06231 0.00003 -0.00002 0.00015 0.00013 2.06244 A1 1.92852 -0.00037 -0.00126 -0.00704 -0.00831 1.92020 A2 1.86496 0.00068 0.00138 0.00854 0.00990 1.87486 A3 1.99679 -0.00021 0.00046 -0.00134 -0.00091 1.99588 A4 1.80395 -0.00017 -0.00160 -0.00176 -0.00334 1.80061 A5 1.94782 0.00002 -0.00049 -0.00295 -0.00347 1.94435 A6 1.90976 0.00010 0.00141 0.00534 0.00672 1.91649 A7 2.08435 -0.00013 0.00073 -0.00132 -0.00058 2.08376 A8 2.11663 -0.00012 -0.00059 -0.00023 -0.00081 2.11582 A9 2.08214 0.00025 -0.00013 0.00152 0.00140 2.08354 A10 1.99828 -0.00002 0.00003 -0.00001 0.00007 1.99835 A11 1.87494 -0.00006 -0.00236 0.00372 0.00137 1.87631 A12 1.91555 -0.00004 0.00183 -0.00400 -0.00216 1.91340 A13 1.91724 -0.00006 -0.00182 0.00210 0.00032 1.91756 A14 1.93837 0.00006 0.00114 -0.00148 -0.00031 1.93805 A15 1.80886 0.00013 0.00100 -0.00011 0.00086 1.80972 A16 2.09841 -0.00014 -0.00039 -0.00017 -0.00051 2.09791 A17 1.84526 0.00014 -0.00119 0.00621 0.00504 1.85031 A18 1.81634 0.00007 0.00190 -0.00610 -0.00419 1.81216 A19 1.96249 -0.00003 -0.00132 0.00231 0.00103 1.96352 A20 1.95326 -0.00003 0.00017 -0.00257 -0.00237 1.95089 A21 1.75077 0.00004 0.00107 0.00012 0.00115 1.75192 A22 1.90883 0.00002 -0.00040 0.00068 0.00028 1.90910 A23 1.95557 -0.00003 0.00001 0.00041 0.00042 1.95599 A24 1.95048 0.00004 0.00036 -0.00079 -0.00043 1.95004 A25 1.87592 -0.00000 -0.00003 -0.00014 -0.00016 1.87576 A26 1.87538 -0.00002 -0.00004 -0.00001 -0.00005 1.87533 A27 1.89449 -0.00001 0.00008 -0.00014 -0.00006 1.89443 D1 2.28970 -0.00015 -0.00698 -0.02066 -0.02762 2.26209 D2 -0.86469 -0.00011 -0.00399 -0.02345 -0.02743 -0.89211 D3 -2.04263 -0.00017 -0.00874 -0.02159 -0.03035 -2.07297 D4 1.08617 -0.00013 -0.00575 -0.02438 -0.03016 1.05601 D5 0.07386 0.00031 -0.00566 -0.00957 -0.01522 0.05864 D6 -3.08053 0.00035 -0.00267 -0.01236 -0.01503 -3.09555 D7 3.05652 0.00005 -0.00457 0.01324 0.00867 3.06519 D8 -1.09245 -0.00008 -0.00851 0.01867 0.01013 -1.08232 D9 0.86309 0.00002 -0.00774 0.01851 0.01080 0.87389 D10 -0.07253 0.00001 -0.00749 0.01599 0.00850 -0.06404 D11 2.06168 -0.00012 -0.01143 0.02141 0.00996 2.07164 D12 -2.26596 -0.00002 -0.01065 0.02126 0.01063 -2.25533 D13 0.06517 -0.00005 -0.00427 0.01099 0.00671 0.07188 D14 2.30867 -0.00009 -0.00745 0.02015 0.01267 2.32134 D15 -2.13834 0.00003 -0.00609 0.02017 0.01410 -2.12425 D16 -3.08920 -0.00001 -0.00130 0.00818 0.00689 -3.08232 D17 -0.84571 -0.00005 -0.00448 0.01734 0.01285 -0.83286 D18 0.99047 0.00007 -0.00312 0.01736 0.01427 1.00474 D19 -3.12674 0.00004 0.00119 0.00297 0.00416 -3.12258 D20 -1.04855 0.00004 0.00091 0.00350 0.00441 -1.04414 D21 1.08210 0.00003 0.00129 0.00303 0.00432 1.08642 D22 0.96682 0.00001 0.00449 -0.00839 -0.00390 0.96292 D23 3.04501 -0.00000 0.00421 -0.00786 -0.00365 3.04136 D24 -1.10752 -0.00000 0.00459 -0.00833 -0.00374 -1.11126 D25 -0.98827 -0.00001 0.00387 -0.00836 -0.00449 -0.99276 D26 1.08992 -0.00002 0.00359 -0.00783 -0.00425 1.08568 D27 -3.06261 -0.00002 0.00397 -0.00830 -0.00434 -3.06695 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.043953 0.001800 NO RMS Displacement 0.011516 0.001200 NO Predicted change in Energy=-4.853326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020075 0.022625 0.024550 2 6 0 0.029281 -0.017259 1.483019 3 6 0 1.306514 -0.107875 2.190759 4 1 0 1.226347 -0.056949 3.274025 5 1 0 1.782912 -1.056287 1.894693 6 1 0 1.994628 0.658670 1.809784 7 6 0 -1.213272 0.047372 2.250954 8 6 0 -2.555913 0.064104 1.534684 9 1 0 -3.356919 0.133567 2.269646 10 1 0 -2.651953 0.919046 0.863661 11 1 0 -2.718197 -0.848843 0.959069 12 1 0 -1.147001 -0.755679 3.005708 13 1 0 -1.080109 0.938819 2.895741 14 1 0 -0.683211 -0.723568 -0.367362 15 1 0 -0.436380 0.980895 -0.276852 16 1 0 1.000962 -0.078097 -0.432837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459043 0.000000 3 C 2.522780 1.463021 0.000000 4 H 3.467061 2.154587 1.087421 0.000000 5 H 2.787307 2.079488 1.101860 1.791926 0.000000 6 H 2.736874 2.103864 1.098287 1.801768 1.730061 7 C 2.545316 1.462136 2.525281 2.647508 3.212803 8 C 2.986292 2.586990 3.921524 4.164787 4.495584 9 H 4.056705 3.479638 4.670345 4.695891 5.289064 10 H 2.940647 2.906766 4.299443 4.669435 4.963163 11 H 3.021741 2.917995 4.273686 4.641717 4.602000 12 H 3.294712 2.060943 2.665244 2.488573 3.147874 13 H 3.208357 2.034850 2.699728 2.540549 3.630348 14 H 1.097729 2.104858 3.298798 4.165392 3.362938 15 H 1.103393 2.076126 3.211262 4.055922 3.713620 16 H 1.086962 2.149038 2.641496 3.713767 2.643046 6 7 8 9 10 6 H 0.000000 7 C 3.295291 0.000000 8 C 4.597458 1.521843 0.000000 9 H 5.396876 2.145460 1.089314 0.000000 10 H 4.749070 2.180413 1.091064 1.758052 0.000000 11 H 5.020661 2.176457 1.091394 1.758041 1.771700 12 H 3.646979 1.104054 2.195674 2.493247 3.107724 13 H 3.272888 1.108224 2.189886 2.494853 2.569131 14 H 3.717711 2.780449 2.783023 3.851910 2.844212 15 H 3.219888 2.804430 2.935062 3.966379 2.492660 16 H 2.561162 3.481567 4.067274 5.132187 4.002372 11 12 13 14 15 11 H 0.000000 12 H 2.581872 0.000000 13 H 3.103186 1.699379 0.000000 14 H 2.432341 3.404957 3.683599 0.000000 15 H 3.175238 3.780988 3.237514 1.724619 0.000000 16 H 4.045194 4.110529 4.055170 1.804815 1.792135 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 0.523831 1.457548 0.004003 2 6 0 0.530895 -0.001476 0.001601 3 6 0 1.808970 -0.713267 -0.015879 4 1 0 1.723826 -1.794758 0.059036 5 1 0 2.326534 -0.442202 -0.950088 6 1 0 2.464453 -0.313945 0.769691 7 6 0 -0.715313 -0.765596 0.032096 8 6 0 -2.055533 -0.047059 -0.027251 9 1 0 -2.860725 -0.778775 0.026264 10 1 0 -2.186515 0.645681 0.805441 11 1 0 -2.176846 0.505352 -0.960667 12 1 0 -0.616527 -1.540670 -0.747927 13 1 0 -0.622351 -1.387660 0.944540 14 1 0 -0.145644 1.831402 -0.781521 15 1 0 0.027345 1.783976 0.933745 16 1 0 1.509349 1.910704 -0.065931 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8765364 3.5005055 2.5735549 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 184.3274061852 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. 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-13362/672889/Gau-1067.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000698 0.000464 -0.000311 Ang= 0.10 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. SCF Done: E(RB3LYP) = -196.929590068 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0051 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 -0.000106811 0.000902281 0.000027486 2 6 -0.000027878 0.000013422 -0.000037416 3 6 0.000127689 0.000215347 -0.000120801 4 1 -0.000027763 -0.000074084 0.000003934 5 1 -0.000048397 -0.000104297 0.000069402 6 1 -0.000062036 -0.000088423 0.000025117 7 6 0.000067808 -0.000045189 0.000115557 8 6 0.000001189 -0.000020994 -0.000051045 9 1 0.000018160 0.000010513 0.000016561 10 1 0.000010678 -0.000008859 0.000003495 11 1 -0.000006549 -0.000007031 -0.000013312 12 1 -0.000027602 -0.000036419 -0.000028982 13 1 -0.000008686 -0.000010972 -0.000012978 14 1 0.000031964 -0.000195835 0.000049911 15 1 0.000166771 -0.000401402 -0.000067310 16 1 -0.000108536 -0.000148061 0.000020381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902281 RMS 0.000160694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398392 RMS 0.000086381 Search for a local minimum. Step number 12 out of a maximum of 79 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 11 12 DE= -1.45D-05 DEPred=-4.85D-06 R= 3.00D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.1204D+00 2.2592D-01 Trust test= 3.00D+00 RLast= 7.53D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00415 0.00538 0.01234 0.02260 Eigenvalues --- 0.03021 0.04879 0.05305 0.05442 0.05760 Eigenvalues --- 0.06407 0.07862 0.07952 0.11060 0.13616 Eigenvalues --- 0.14655 0.15905 0.15948 0.15991 0.16011 Eigenvalues --- 0.16057 0.16087 0.16298 0.17059 0.22078 Eigenvalues --- 0.24200 0.26699 0.29888 0.30450 0.32290 Eigenvalues --- 0.32890 0.33222 0.33755 0.34074 0.34597 Eigenvalues --- 0.34728 0.34822 0.34874 0.35043 0.36858 Eigenvalues --- 0.37644 0.40406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.28331040D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.65485 -2.00000 0.34515 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01580648 RMS(Int)= 0.00027382 Iteration 2 RMS(Cart)= 0.00027456 RMS(Int)= 0.00002893 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75719 -0.00003 -0.00010 0.00014 0.00004 2.75723 R2 2.07441 0.00009 0.00222 0.00012 0.00234 2.07675 R3 2.08511 -0.00040 -0.00352 0.00038 -0.00315 2.08196 R4 2.05406 -0.00009 -0.00084 0.00020 -0.00064 2.05342 R5 2.76471 -0.00002 -0.00006 -0.00012 -0.00018 2.76453 R6 2.76304 -0.00004 0.00024 -0.00039 -0.00015 2.76289 R7 2.05493 0.00000 0.00005 -0.00000 0.00005 2.05498 R8 2.08221 0.00005 -0.00018 0.00020 0.00002 2.08223 R9 2.07546 -0.00011 -0.00026 -0.00000 -0.00026 2.07520 R10 2.87587 -0.00000 0.00100 -0.00066 0.00034 2.87621 R11 2.08636 0.00001 -0.00186 0.00064 -0.00122 2.08514 R12 2.09424 -0.00002 0.00142 -0.00040 0.00102 2.09526 R13 2.05851 -0.00000 -0.00007 0.00002 -0.00005 2.05846 R14 2.06181 -0.00001 -0.00017 0.00008 -0.00009 2.06173 R15 2.06244 0.00001 0.00013 -0.00001 0.00012 2.06255 A1 1.92020 -0.00022 -0.01153 0.00050 -0.01107 1.90914 A2 1.87486 0.00036 0.01392 -0.00135 0.01253 1.88740 A3 1.99588 -0.00002 -0.00128 0.00114 -0.00026 1.99563 A4 1.80061 0.00001 -0.00450 0.00145 -0.00299 1.79762 A5 1.94435 -0.00005 -0.00496 -0.00026 -0.00532 1.93903 A6 1.91649 -0.00005 0.00915 -0.00153 0.00752 1.92400 A7 2.08376 0.00001 -0.00064 0.00080 0.00015 2.08392 A8 2.11582 0.00002 -0.00112 0.00038 -0.00075 2.11507 A9 2.08354 -0.00003 0.00178 -0.00116 0.00063 2.08416 A10 1.99835 -0.00004 -0.00002 -0.00006 -0.00007 1.99828 A11 1.87631 -0.00004 0.00032 -0.00043 -0.00010 1.87621 A12 1.91340 0.00005 -0.00137 0.00083 -0.00054 1.91286 A13 1.91756 -0.00005 -0.00080 0.00011 -0.00068 1.91687 A14 1.93805 0.00004 0.00033 0.00026 0.00060 1.93865 A15 1.80972 0.00005 0.00167 -0.00081 0.00086 1.81057 A16 2.09791 -0.00007 -0.00059 -0.00018 -0.00077 2.09714 A17 1.85031 0.00004 0.00542 -0.00117 0.00425 1.85456 A18 1.81216 0.00003 -0.00406 0.00049 -0.00357 1.80858 A19 1.96352 -0.00001 0.00051 0.00023 0.00074 1.96426 A20 1.95089 0.00002 -0.00298 0.00125 -0.00174 1.94915 A21 1.75192 0.00001 0.00205 -0.00077 0.00128 1.75320 A22 1.90910 -0.00004 0.00027 -0.00043 -0.00016 1.90895 A23 1.95599 -0.00001 0.00051 0.00002 0.00053 1.95652 A24 1.95004 0.00002 -0.00041 -0.00000 -0.00041 1.94963 A25 1.87576 0.00002 -0.00028 0.00017 -0.00010 1.87566 A26 1.87533 0.00001 -0.00010 0.00031 0.00021 1.87554 A27 1.89443 -0.00000 -0.00003 -0.00005 -0.00008 1.89435 D1 2.26209 -0.00016 -0.03833 -0.00626 -0.04452 2.21757 D2 -0.89211 -0.00010 -0.03632 -0.00461 -0.04087 -0.93298 D3 -2.07297 -0.00007 -0.04189 -0.00502 -0.04698 -2.11995 D4 1.05601 -0.00002 -0.03989 -0.00337 -0.04332 1.01269 D5 0.05864 0.00012 -0.02096 -0.00721 -0.02817 0.03048 D6 -3.09555 0.00017 -0.01895 -0.00556 -0.02451 -3.12007 D7 3.06519 0.00007 0.00756 0.00079 0.00835 3.07354 D8 -1.08232 -0.00005 0.00679 0.00058 0.00736 -1.07496 D9 0.87389 0.00000 0.00822 -0.00019 0.00804 0.88193 D10 -0.06404 0.00001 0.00561 -0.00084 0.00477 -0.05926 D11 2.07164 -0.00011 0.00484 -0.00106 0.00378 2.07542 D12 -2.25533 -0.00005 0.00628 -0.00182 0.00446 -2.25087 D13 0.07188 -0.00003 0.00549 0.00080 0.00629 0.07817 D14 2.32134 -0.00006 0.01105 -0.00017 0.01088 2.33222 D15 -2.12425 -0.00003 0.01360 -0.00122 0.01239 -2.11186 D16 -3.08232 0.00003 0.00747 0.00246 0.00994 -3.07238 D17 -0.83286 -0.00000 0.01303 0.00150 0.01453 -0.81833 D18 1.00474 0.00003 0.01559 0.00045 0.01604 1.02078 D19 -3.12258 0.00000 0.00590 -0.00306 0.00284 -3.11974 D20 -1.04414 -0.00001 0.00606 -0.00311 0.00294 -1.04120 D21 1.08642 -0.00000 0.00609 -0.00316 0.00293 1.08935 D22 0.96292 0.00002 -0.00215 -0.00139 -0.00353 0.95939 D23 3.04136 0.00001 -0.00199 -0.00144 -0.00343 3.03793 D24 -1.11126 0.00001 -0.00195 -0.00149 -0.00344 -1.11470 D25 -0.99276 0.00000 -0.00317 -0.00134 -0.00450 -0.99726 D26 1.08568 -0.00001 -0.00301 -0.00139 -0.00440 1.08127 D27 -3.06695 -0.00000 -0.00297 -0.00144 -0.00441 -3.07136 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.066642 0.001800 NO RMS Displacement 0.015799 0.001200 NO Predicted change in Energy=-5.920601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020410 0.031249 0.025627 2 6 0 0.030050 -0.014073 1.483955 3 6 0 1.306818 -0.115467 2.190877 4 1 0 1.226449 -0.076226 3.274640 5 1 0 1.780480 -1.062224 1.885245 6 1 0 1.996438 0.653469 1.817921 7 6 0 -1.212540 0.051191 2.251629 8 6 0 -2.554733 0.065952 1.534099 9 1 0 -3.356157 0.139135 2.268205 10 1 0 -2.650041 0.917862 0.859201 11 1 0 -2.716908 -0.849532 0.962376 12 1 0 -1.148102 -0.745765 3.012037 13 1 0 -1.078951 0.948575 2.888979 14 1 0 -0.657006 -0.743956 -0.358944 15 1 0 -0.471645 0.966692 -0.285231 16 1 0 1.003203 -0.046340 -0.431376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459064 0.000000 3 C 2.522831 1.462927 0.000000 4 H 3.467299 2.154480 1.087448 0.000000 5 H 2.784189 2.079341 1.101869 1.791525 0.000000 6 H 2.739372 2.103290 1.098150 1.802046 1.730542 7 C 2.544730 1.462057 2.525595 2.647914 3.214358 8 C 2.984637 2.586508 3.921205 4.164978 4.493346 9 H 4.054874 3.479212 4.670561 4.696762 5.289136 10 H 2.934662 2.905462 4.300914 4.674369 4.960144 11 H 3.024266 2.918186 4.270648 4.636230 4.596022 12 H 3.299670 2.063601 2.664247 2.481075 3.153791 13 H 3.201386 2.032404 2.703965 2.552218 3.636914 14 H 1.098968 2.097868 3.279205 4.146830 3.328515 15 H 1.101727 2.084134 3.234981 4.079691 3.728207 16 H 1.086624 2.148619 2.640676 3.712854 2.646302 6 7 8 9 10 6 H 0.000000 7 C 3.293687 0.000000 8 C 4.597705 1.522023 0.000000 9 H 5.396069 2.145485 1.089288 0.000000 10 H 4.751717 2.180914 1.091018 1.757927 0.000000 11 H 5.020617 2.176373 1.091457 1.758207 1.771666 12 H 3.643062 1.103409 2.195860 2.492357 3.107761 13 H 3.269903 1.108765 2.189215 2.495240 2.566957 14 H 3.705712 2.784954 2.800166 3.868743 2.866654 15 H 3.257727 2.796913 2.908702 3.940214 2.461202 16 H 2.556479 3.481026 4.066277 5.130902 3.992676 11 12 13 14 15 11 H 0.000000 12 H 2.583221 0.000000 13 H 3.102885 1.700210 0.000000 14 H 2.449536 3.406566 3.686693 0.000000 15 H 3.145854 3.776516 3.231835 1.722239 0.000000 16 H 4.053009 4.120000 4.043511 1.802279 1.795207 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 0.522275 1.457374 0.007627 2 6 0 0.531164 -0.001661 0.004710 3 6 0 1.809854 -0.711988 -0.018565 4 1 0 1.725725 -1.794123 0.048132 5 1 0 2.326338 -0.434032 -0.951357 6 1 0 2.464785 -0.317469 0.769695 7 6 0 -0.714569 -0.766378 0.035825 8 6 0 -2.054689 -0.047899 -0.030668 9 1 0 -2.860000 -0.779104 0.027312 10 1 0 -2.187051 0.651305 0.796323 11 1 0 -2.174295 0.497327 -0.968592 12 1 0 -0.615689 -1.549456 -0.735228 13 1 0 -0.622828 -1.377707 0.956270 14 1 0 -0.118735 1.819879 -0.808110 15 1 0 -0.010895 1.795337 0.910574 16 1 0 1.508439 1.911352 -0.038600 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8777850 3.5014609 2.5744521 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 184.3423895961 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. 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-13362/672889/Gau-1067.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000834 0.000649 -0.000366 Ang= 0.13 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. SCF Done: E(RB3LYP) = -196.929599692 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0051 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 -0.000269409 0.000138584 0.000076759 2 6 -0.000084556 0.000125546 -0.000032216 3 6 -0.000010314 0.000112269 -0.000016195 4 1 -0.000023293 -0.000032598 -0.000010023 5 1 0.000021230 -0.000073538 0.000023536 6 1 0.000019764 -0.000068581 0.000016500 7 6 -0.000047063 0.000170531 -0.000050769 8 6 0.000008381 -0.000059797 0.000009295 9 1 -0.000002907 0.000001145 0.000014253 10 1 -0.000002983 0.000006130 0.000006879 11 1 0.000011965 0.000015543 -0.000001697 12 1 0.000031769 -0.000087293 0.000071639 13 1 0.000019994 -0.000084173 -0.000020719 14 1 0.000113411 -0.000182278 0.000021211 15 1 0.000184958 -0.000000111 0.000004310 16 1 0.000029053 0.000018623 -0.000112763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269409 RMS 0.000079416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150847 RMS 0.000054157 Search for a local minimum. Step number 13 out of a maximum of 79 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 9 10 11 12 13 DE= -9.62D-06 DEPred=-5.92D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.1204D+00 3.1187D-01 Trust test= 1.63D+00 RLast= 1.04D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00292 0.00517 0.01229 0.02064 Eigenvalues --- 0.03106 0.04735 0.05187 0.05427 0.05758 Eigenvalues --- 0.06385 0.07892 0.08205 0.11179 0.13656 Eigenvalues --- 0.14703 0.15887 0.15956 0.15996 0.16015 Eigenvalues --- 0.16064 0.16083 0.16268 0.17523 0.22277 Eigenvalues --- 0.24209 0.27698 0.29846 0.30398 0.32748 Eigenvalues --- 0.32942 0.33217 0.33598 0.34110 0.34594 Eigenvalues --- 0.34748 0.34834 0.34913 0.34982 0.36799 Eigenvalues --- 0.37727 0.41269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.64133367D-06. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.93399 -1.52875 0.52270 0.07206 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00798803 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00007442 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75723 0.00001 -0.00005 -0.00008 -0.00013 2.75710 R2 2.07675 0.00005 0.00126 -0.00013 0.00114 2.07788 R3 2.08196 -0.00008 -0.00111 -0.00025 -0.00136 2.08060 R4 2.05342 0.00007 0.00000 0.00012 0.00012 2.05354 R5 2.76453 0.00002 -0.00012 0.00016 0.00004 2.76458 R6 2.76289 -0.00000 -0.00008 0.00018 0.00011 2.76300 R7 2.05498 -0.00001 0.00006 -0.00007 -0.00001 2.05497 R8 2.08223 0.00007 0.00040 0.00001 0.00041 2.08264 R9 2.07520 -0.00004 -0.00039 -0.00001 -0.00040 2.07480 R10 2.87621 -0.00003 -0.00004 0.00012 0.00008 2.87629 R11 2.08514 0.00011 0.00002 0.00008 0.00009 2.08524 R12 2.09526 -0.00008 -0.00009 0.00003 -0.00007 2.09519 R13 2.05846 0.00001 -0.00000 0.00002 0.00002 2.05848 R14 2.06173 0.00000 0.00002 -0.00004 -0.00002 2.06171 R15 2.06255 -0.00001 0.00002 -0.00006 -0.00004 2.06251 A1 1.90914 -0.00008 -0.00493 -0.00029 -0.00521 1.90393 A2 1.88740 0.00004 0.00530 0.00023 0.00554 1.89294 A3 1.99563 0.00009 0.00035 -0.00021 0.00016 1.99578 A4 1.79762 0.00015 -0.00059 0.00154 0.00094 1.79856 A5 1.93903 -0.00008 -0.00275 -0.00052 -0.00325 1.93578 A6 1.92400 -0.00011 0.00261 -0.00055 0.00208 1.92608 A7 2.08392 -0.00000 0.00056 -0.00049 0.00006 2.08398 A8 2.11507 0.00013 -0.00017 0.00047 0.00029 2.11536 A9 2.08416 -0.00013 -0.00035 0.00003 -0.00033 2.08383 A10 1.99828 -0.00005 -0.00013 -0.00028 -0.00040 1.99788 A11 1.87621 0.00001 -0.00132 0.00024 -0.00107 1.87514 A12 1.91286 0.00009 0.00123 0.00035 0.00158 1.91444 A13 1.91687 -0.00003 -0.00110 -0.00010 -0.00120 1.91568 A14 1.93865 0.00001 0.00092 -0.00007 0.00086 1.93951 A15 1.81057 -0.00003 0.00034 -0.00013 0.00021 1.81078 A16 2.09714 0.00007 -0.00037 0.00066 0.00031 2.09746 A17 1.85456 -0.00006 0.00036 -0.00024 0.00013 1.85469 A18 1.80858 -0.00003 -0.00025 -0.00026 -0.00049 1.80809 A19 1.96426 -0.00001 -0.00017 -0.00000 -0.00016 1.96409 A20 1.94915 0.00002 -0.00001 -0.00003 -0.00003 1.94912 A21 1.75320 -0.00001 0.00055 -0.00031 0.00022 1.75342 A22 1.90895 -0.00001 -0.00035 0.00035 -0.00000 1.90895 A23 1.95652 0.00000 0.00021 -0.00006 0.00015 1.95668 A24 1.94963 -0.00000 -0.00006 -0.00009 -0.00015 1.94949 A25 1.87566 0.00000 -0.00000 -0.00013 -0.00013 1.87552 A26 1.87554 0.00001 0.00023 -0.00006 0.00016 1.87570 A27 1.89435 0.00000 -0.00002 -0.00001 -0.00004 1.89431 D1 2.21757 -0.00013 -0.02362 -0.00121 -0.02485 2.19272 D2 -0.93298 -0.00008 -0.01997 -0.00062 -0.02060 -0.95358 D3 -2.11995 0.00003 -0.02409 0.00056 -0.02352 -2.14347 D4 1.01269 0.00007 -0.02044 0.00115 -0.01927 0.99341 D5 0.03048 -0.00002 -0.01637 -0.00013 -0.01650 0.01398 D6 -3.12007 0.00002 -0.01272 0.00046 -0.01226 -3.13232 D7 3.07354 0.00004 0.00123 -0.00034 0.00088 3.07442 D8 -1.07496 -0.00002 -0.00124 -0.00047 -0.00171 -1.07667 D9 0.88193 -0.00000 -0.00092 -0.00033 -0.00125 0.88068 D10 -0.05926 -0.00000 -0.00236 -0.00093 -0.00329 -0.06255 D11 2.07542 -0.00006 -0.00483 -0.00105 -0.00588 2.06954 D12 -2.25087 -0.00005 -0.00451 -0.00091 -0.00542 -2.25629 D13 0.07817 -0.00001 0.00071 -0.00028 0.00043 0.07859 D14 2.33222 -0.00001 0.00055 0.00004 0.00058 2.33280 D15 -2.11186 -0.00005 0.00115 -0.00048 0.00068 -2.11118 D16 -3.07238 0.00004 0.00437 0.00030 0.00467 -3.06771 D17 -0.81833 0.00003 0.00421 0.00062 0.00483 -0.81350 D18 1.02078 -0.00001 0.00481 0.00011 0.00493 1.02571 D19 -3.11974 -0.00002 -0.00003 -0.00131 -0.00134 -3.12108 D20 -1.04120 -0.00003 -0.00013 -0.00128 -0.00141 -1.04261 D21 1.08935 -0.00002 -0.00005 -0.00140 -0.00145 1.08790 D22 0.95939 0.00001 -0.00008 -0.00157 -0.00165 0.95774 D23 3.03793 0.00000 -0.00018 -0.00154 -0.00172 3.03621 D24 -1.11470 0.00000 -0.00010 -0.00166 -0.00177 -1.11647 D25 -0.99726 0.00001 -0.00064 -0.00116 -0.00181 -0.99907 D26 1.08127 0.00000 -0.00074 -0.00113 -0.00188 1.07940 D27 -3.07136 0.00000 -0.00066 -0.00126 -0.00192 -3.07328 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.031281 0.001800 NO RMS Displacement 0.007989 0.001200 NO Predicted change in Energy=-1.190637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020928 0.035102 0.025446 2 6 0 0.030283 -0.010913 1.483685 3 6 0 1.306575 -0.117535 2.190744 4 1 0 1.225691 -0.079295 3.274499 5 1 0 1.774980 -1.067232 1.885346 6 1 0 2.000714 0.647368 1.818499 7 6 0 -1.212317 0.053465 2.251525 8 6 0 -2.554856 0.067499 1.534535 9 1 0 -3.356082 0.138707 2.269069 10 1 0 -2.651682 0.920163 0.860823 11 1 0 -2.715923 -0.847415 0.961631 12 1 0 -1.147351 -0.743451 3.012004 13 1 0 -1.078853 0.951054 2.888549 14 1 0 -0.641270 -0.755969 -0.355019 15 1 0 -0.487948 0.958782 -0.290900 16 1 0 1.004877 -0.029787 -0.431195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458994 0.000000 3 C 2.522836 1.462950 0.000000 4 H 3.467115 2.154227 1.087442 0.000000 5 H 2.784074 2.078728 1.102087 1.790946 0.000000 6 H 2.740339 2.104289 1.097939 1.802397 1.730687 7 C 2.544927 1.462114 2.525422 2.647260 3.211541 8 C 2.985474 2.586827 3.921160 4.164319 4.489784 9 H 4.055708 3.479466 4.670350 4.695855 5.284821 10 H 2.936670 2.906509 4.302710 4.675337 4.959307 11 H 3.024175 2.917863 4.268950 4.634187 4.590183 12 H 3.300082 2.063781 2.662329 2.478172 3.148684 13 H 3.200912 2.032045 2.705380 2.553723 3.636518 14 H 1.099569 2.094498 3.268426 4.137249 3.309740 15 H 1.101006 2.087588 3.246125 4.089772 3.736525 16 H 1.086687 2.148710 2.640697 3.712597 2.652491 6 7 8 9 10 6 H 0.000000 7 C 3.296028 0.000000 8 C 4.601097 1.522065 0.000000 9 H 5.399723 2.145531 1.089300 0.000000 10 H 4.757767 2.181052 1.091008 1.757842 0.000000 11 H 5.021480 2.176291 1.091435 1.758304 1.771616 12 H 3.642683 1.103459 2.195819 2.491715 3.107764 13 H 3.274288 1.108729 2.189203 2.495884 2.566402 14 H 3.697785 2.788431 2.812530 3.880269 2.886078 15 H 3.277191 2.794321 2.898052 3.930923 2.451470 16 H 2.551735 3.481360 4.067586 5.132034 3.992761 11 12 13 14 15 11 H 0.000000 12 H 2.583651 0.000000 13 H 3.102822 1.700376 0.000000 14 H 2.458885 3.404866 3.691360 0.000000 15 H 3.129706 3.773802 3.233902 1.722786 0.000000 16 H 4.056210 4.122744 4.040381 1.800817 1.795962 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 0.523046 1.457450 0.009099 2 6 0 0.531222 -0.001520 0.007250 3 6 0 1.809471 -0.712574 -0.019320 4 1 0 1.724474 -1.794623 0.047594 5 1 0 2.321715 -0.436230 -0.955181 6 1 0 2.468557 -0.318143 0.765218 7 6 0 -0.714750 -0.765998 0.037356 8 6 0 -2.054897 -0.047739 -0.031867 9 1 0 -2.860201 -0.779105 0.024367 10 1 0 -2.189292 0.651348 0.794882 11 1 0 -2.172454 0.497584 -0.969968 12 1 0 -0.614939 -1.550111 -0.732596 13 1 0 -0.624114 -1.375908 0.958808 14 1 0 -0.101236 1.814576 -0.822638 15 1 0 -0.027030 1.801823 0.898502 16 1 0 1.509964 1.911079 -0.024098 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8758389 3.5012014 2.5742556 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 184.3362926021 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. 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-13362/672889/Gau-1067.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000311 0.000291 0.000146 Ang= 0.05 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. SCF Done: E(RB3LYP) = -196.929602968 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0051 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 -0.000137412 -0.000078006 -0.000033361 2 6 -0.000046816 0.000036686 0.000047008 3 6 -0.000042974 0.000030839 0.000029139 4 1 0.000002935 -0.000004220 0.000007844 5 1 0.000004877 -0.000020246 0.000001372 6 1 0.000013977 -0.000019629 0.000001610 7 6 -0.000033603 0.000068137 -0.000066228 8 6 0.000040198 -0.000028993 -0.000003516 9 1 0.000009809 -0.000006000 0.000013362 10 1 0.000003017 0.000010036 -0.000003235 11 1 0.000007361 0.000007325 -0.000009537 12 1 0.000024479 -0.000018148 0.000050637 13 1 0.000023120 -0.000029264 0.000001590 14 1 0.000055741 -0.000052899 -0.000001638 15 1 0.000056668 0.000065132 0.000011975 16 1 0.000018623 0.000039251 -0.000047023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137412 RMS 0.000038818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070711 RMS 0.000026711 Search for a local minimum. Step number 14 out of a maximum of 79 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 9 10 11 12 13 14 DE= -3.28D-06 DEPred=-1.19D-06 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.1204D+00 1.5439D-01 Trust test= 2.75D+00 RLast= 5.15D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00257 0.00492 0.01223 0.02024 Eigenvalues --- 0.03049 0.05022 0.05122 0.05423 0.05756 Eigenvalues --- 0.06402 0.07419 0.08013 0.11124 0.13709 Eigenvalues --- 0.14933 0.15781 0.15967 0.15998 0.16024 Eigenvalues --- 0.16047 0.16073 0.16146 0.16988 0.22231 Eigenvalues --- 0.24407 0.26628 0.30005 0.30310 0.32212 Eigenvalues --- 0.32858 0.33010 0.33314 0.33821 0.34594 Eigenvalues --- 0.34719 0.34827 0.34871 0.34943 0.36818 Eigenvalues --- 0.37589 0.41313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.42268172D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.58082 -0.46938 -0.55798 0.62026 -0.17372 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00345170 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75710 0.00007 0.00001 0.00018 0.00019 2.75728 R2 2.07788 0.00001 0.00037 -0.00004 0.00033 2.07822 R3 2.08060 0.00003 -0.00042 0.00012 -0.00030 2.08030 R4 2.05354 0.00003 0.00010 -0.00002 0.00008 2.05362 R5 2.76458 0.00000 0.00001 -0.00001 -0.00000 2.76457 R6 2.76300 -0.00007 -0.00008 -0.00014 -0.00022 2.76277 R7 2.05497 0.00001 -0.00003 0.00004 0.00001 2.05498 R8 2.08264 0.00002 0.00016 -0.00001 0.00015 2.08279 R9 2.07480 -0.00001 -0.00009 0.00000 -0.00009 2.07471 R10 2.87629 -0.00005 -0.00019 -0.00006 -0.00024 2.87604 R11 2.08524 0.00005 0.00022 -0.00007 0.00015 2.08539 R12 2.09519 -0.00002 -0.00009 0.00007 -0.00002 2.09518 R13 2.05848 0.00000 0.00002 -0.00001 0.00001 2.05848 R14 2.06171 0.00001 0.00001 0.00002 0.00003 2.06174 R15 2.06251 -0.00000 -0.00003 0.00001 -0.00002 2.06250 A1 1.90393 0.00001 -0.00167 0.00020 -0.00146 1.90247 A2 1.89294 -0.00004 0.00144 -0.00011 0.00134 1.89428 A3 1.99578 0.00004 0.00036 -0.00018 0.00021 1.99599 A4 1.79856 0.00007 0.00118 -0.00018 0.00099 1.79955 A5 1.93578 -0.00003 -0.00132 0.00012 -0.00117 1.93461 A6 1.92608 -0.00005 0.00003 0.00014 0.00021 1.92628 A7 2.08398 0.00005 0.00015 0.00020 0.00035 2.08433 A8 2.11536 0.00002 0.00034 -0.00033 0.00001 2.11538 A9 2.08383 -0.00007 -0.00048 0.00012 -0.00036 2.08347 A10 1.99788 0.00000 -0.00021 0.00021 -0.00000 1.99788 A11 1.87514 -0.00001 -0.00027 -0.00014 -0.00041 1.87473 A12 1.91444 0.00003 0.00072 -0.00010 0.00061 1.91505 A13 1.91568 -0.00001 -0.00025 -0.00005 -0.00030 1.91537 A14 1.93951 -0.00001 0.00028 -0.00005 0.00022 1.93973 A15 1.81078 -0.00001 -0.00029 0.00012 -0.00017 1.81061 A16 2.09746 -0.00002 0.00020 -0.00025 -0.00006 2.09739 A17 1.85469 -0.00001 -0.00023 0.00024 0.00001 1.85469 A18 1.80809 -0.00001 -0.00026 -0.00008 -0.00034 1.80775 A19 1.96409 0.00002 0.00013 0.00014 0.00027 1.96436 A20 1.94912 0.00003 0.00037 -0.00003 0.00034 1.94946 A21 1.75342 -0.00002 -0.00032 0.00001 -0.00031 1.75311 A22 1.90895 -0.00002 -0.00005 -0.00007 -0.00012 1.90882 A23 1.95668 -0.00000 0.00005 -0.00004 0.00001 1.95669 A24 1.94949 0.00000 -0.00009 0.00006 -0.00004 1.94945 A25 1.87552 0.00001 -0.00001 0.00006 0.00004 1.87557 A26 1.87570 0.00001 0.00015 0.00001 0.00016 1.87586 A27 1.89431 0.00000 -0.00004 -0.00001 -0.00005 1.89427 D1 2.19272 -0.00004 -0.01077 0.00045 -0.01034 2.18238 D2 -0.95358 -0.00003 -0.00884 -0.00028 -0.00913 -0.96271 D3 -2.14347 0.00003 -0.00954 0.00028 -0.00924 -2.15271 D4 0.99341 0.00004 -0.00760 -0.00045 -0.00803 0.98539 D5 0.01398 -0.00003 -0.00805 0.00026 -0.00779 0.00618 D6 -3.13232 -0.00003 -0.00612 -0.00046 -0.00658 -3.13891 D7 3.07442 0.00001 0.00099 -0.00072 0.00027 3.07469 D8 -1.07667 -0.00001 0.00033 -0.00074 -0.00041 -1.07709 D9 0.88068 -0.00001 0.00020 -0.00072 -0.00052 0.88016 D10 -0.06255 0.00000 -0.00092 0.00000 -0.00092 -0.06347 D11 2.06954 -0.00001 -0.00158 -0.00002 -0.00160 2.06794 D12 -2.25629 -0.00002 -0.00171 -0.00000 -0.00171 -2.25800 D13 0.07859 0.00000 0.00078 0.00014 0.00092 0.07951 D14 2.33280 0.00001 0.00088 0.00037 0.00126 2.33406 D15 -2.11118 -0.00002 0.00038 0.00043 0.00080 -2.11038 D16 -3.06771 0.00001 0.00272 -0.00059 0.00213 -3.06558 D17 -0.81350 0.00002 0.00283 -0.00036 0.00247 -0.81103 D18 1.02571 -0.00001 0.00232 -0.00030 0.00201 1.02772 D19 -3.12108 -0.00001 -0.00182 -0.00032 -0.00214 -3.12322 D20 -1.04261 -0.00001 -0.00184 -0.00032 -0.00216 -1.04477 D21 1.08790 -0.00001 -0.00192 -0.00032 -0.00224 1.08566 D22 0.95774 0.00000 -0.00178 -0.00059 -0.00237 0.95537 D23 3.03621 0.00000 -0.00179 -0.00060 -0.00239 3.03382 D24 -1.11647 0.00000 -0.00187 -0.00060 -0.00247 -1.11893 D25 -0.99907 -0.00001 -0.00169 -0.00067 -0.00236 -1.00143 D26 1.07940 -0.00001 -0.00171 -0.00067 -0.00238 1.07702 D27 -3.07328 -0.00001 -0.00179 -0.00067 -0.00246 -3.07574 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013834 0.001800 NO RMS Displacement 0.003452 0.001200 NO Predicted change in Energy=-2.877979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020771 0.036200 0.025216 2 6 0 0.030238 -0.009993 1.483546 3 6 0 1.306200 -0.118669 2.190885 4 1 0 1.225101 -0.080662 3.274640 5 1 0 1.772676 -1.069429 1.885553 6 1 0 2.002236 0.644580 1.818932 7 6 0 -1.212163 0.054712 2.251454 8 6 0 -2.554646 0.068080 1.534622 9 1 0 -3.355821 0.137465 2.269391 10 1 0 -2.652517 0.921476 0.861961 11 1 0 -2.714614 -0.846281 0.960544 12 1 0 -1.146827 -0.741515 3.012739 13 1 0 -1.078344 0.952720 2.887800 14 1 0 -0.634797 -0.761176 -0.354078 15 1 0 -0.494835 0.955501 -0.292428 16 1 0 1.005105 -0.022467 -0.431537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459092 0.000000 3 C 2.523179 1.462949 0.000000 4 H 3.467394 2.154231 1.087450 0.000000 5 H 2.784320 2.078486 1.102167 1.790827 0.000000 6 H 2.741122 2.104692 1.097890 1.802498 1.730597 7 C 2.544918 1.461995 2.525051 2.646789 3.210427 8 C 2.985313 2.586567 3.920674 4.163685 4.488072 9 H 4.055607 3.479180 4.669712 4.694992 5.282557 10 H 2.937741 2.907090 4.303415 4.675598 4.959211 11 H 3.022573 2.916697 4.267330 4.632771 4.587070 12 H 3.300519 2.063744 2.660964 2.476159 3.146677 13 H 3.200383 2.031674 2.705479 2.554092 3.636193 14 H 1.099746 2.093659 3.264524 4.133995 3.302558 15 H 1.100846 2.088531 3.250294 4.093383 3.739726 16 H 1.086728 2.148968 2.641403 3.713157 2.655975 6 7 8 9 10 6 H 0.000000 7 C 3.296571 0.000000 8 C 4.601995 1.521936 0.000000 9 H 5.400820 2.145330 1.089303 0.000000 10 H 4.760167 2.180961 1.091025 1.757887 0.000000 11 H 5.020774 2.176143 1.091426 1.758403 1.771591 12 H 3.641845 1.103540 2.195957 2.490949 3.107810 13 H 3.275271 1.108721 2.189325 2.496792 2.565739 14 H 3.694870 2.790667 2.817919 3.885114 2.895041 15 H 3.284795 2.792367 2.892827 3.926492 2.447317 16 H 2.550262 3.481476 4.067653 5.132081 3.992788 11 12 13 14 15 11 H 0.000000 12 H 2.584654 0.000000 13 H 3.102918 1.700216 0.000000 14 H 2.461933 3.405586 3.693771 0.000000 15 H 3.121502 3.772146 3.233317 1.723477 0.000000 16 H 4.056214 4.124425 4.038532 1.800269 1.795993 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 0.522824 1.457699 0.009646 2 6 0 0.531173 -0.001368 0.008070 3 6 0 1.809223 -0.712726 -0.019776 4 1 0 1.724032 -1.794764 0.047182 5 1 0 2.319995 -0.436741 -0.956642 6 1 0 2.469919 -0.318379 0.763381 7 6 0 -0.714601 -0.765940 0.038191 8 6 0 -2.054657 -0.047927 -0.032500 9 1 0 -2.859825 -0.779596 0.021786 10 1 0 -2.190523 0.650375 0.794693 11 1 0 -2.170742 0.498298 -0.970248 12 1 0 -0.614085 -1.551066 -0.730753 13 1 0 -0.624017 -1.374879 0.960281 14 1 0 -0.094189 1.813185 -0.828427 15 1 0 -0.034176 1.803489 0.893978 16 1 0 1.509835 1.911654 -0.017021 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8736038 3.5020495 2.5745563 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 184.3396798393 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. 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-13362/672889/Gau-1067.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000072 0.000137 -0.000021 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. SCF Done: E(RB3LYP) = -196.929603446 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0051 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 -0.000031084 0.000002299 -0.000028722 2 6 0.000024119 -0.000004652 0.000044222 3 6 0.000006466 0.000018901 -0.000017363 4 1 -0.000000315 -0.000000731 0.000003256 5 1 -0.000006015 -0.000008760 0.000004696 6 1 -0.000001600 -0.000003232 0.000000654 7 6 0.000003091 -0.000040265 -0.000018275 8 6 -0.000010445 0.000001263 0.000005854 9 1 -0.000003626 -0.000003622 -0.000005637 10 1 -0.000000243 0.000001216 0.000002018 11 1 -0.000001091 0.000003012 -0.000001392 12 1 -0.000007078 0.000015332 0.000003389 13 1 0.000001615 0.000014993 -0.000000662 14 1 0.000008050 0.000004836 0.000001062 15 1 -0.000001201 0.000005785 0.000000567 16 1 0.000019358 -0.000006375 0.000006333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044222 RMS 0.000013312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021937 RMS 0.000007049 Search for a local minimum. Step number 15 out of a maximum of 79 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= -4.78D-07 DEPred=-2.88D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.29D-02 DXMaxT set to 6.66D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00310 0.00442 0.01210 0.02050 Eigenvalues --- 0.03026 0.04947 0.04971 0.05415 0.05747 Eigenvalues --- 0.06027 0.06420 0.07960 0.10917 0.13625 Eigenvalues --- 0.14661 0.15662 0.15956 0.15988 0.16003 Eigenvalues --- 0.16034 0.16094 0.16114 0.16706 0.22340 Eigenvalues --- 0.24483 0.26109 0.29905 0.30232 0.31965 Eigenvalues --- 0.32891 0.33068 0.33429 0.33818 0.34594 Eigenvalues --- 0.34754 0.34827 0.34869 0.35007 0.36703 Eigenvalues --- 0.37579 0.40425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.63518514D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19585 -0.04132 -0.40158 0.45536 -0.20831 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027738 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75728 0.00002 0.00002 0.00008 0.00011 2.75739 R2 2.07822 -0.00001 -0.00003 0.00001 -0.00002 2.07820 R3 2.08030 0.00001 -0.00006 0.00003 -0.00003 2.08027 R4 2.05362 0.00001 0.00002 0.00001 0.00003 2.05364 R5 2.76457 -0.00001 0.00004 -0.00007 -0.00003 2.76454 R6 2.76277 0.00001 0.00001 -0.00002 -0.00002 2.76275 R7 2.05498 0.00000 -0.00001 0.00002 0.00001 2.05499 R8 2.08279 0.00000 -0.00000 0.00001 0.00001 2.08280 R9 2.07471 -0.00000 0.00001 -0.00002 -0.00001 2.07470 R10 2.87604 0.00001 0.00001 0.00001 0.00001 2.87605 R11 2.08539 -0.00001 0.00000 -0.00004 -0.00004 2.08535 R12 2.09518 0.00001 0.00003 0.00003 0.00006 2.09524 R13 2.05848 -0.00000 0.00000 -0.00001 -0.00000 2.05848 R14 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R15 2.06250 -0.00000 -0.00001 0.00001 -0.00000 2.06249 A1 1.90247 0.00001 -0.00009 0.00008 -0.00001 1.90246 A2 1.89428 0.00000 0.00009 0.00001 0.00009 1.89437 A3 1.99599 -0.00002 -0.00006 -0.00008 -0.00016 1.99583 A4 1.79955 0.00000 0.00038 -0.00028 0.00010 1.79965 A5 1.93461 0.00000 -0.00014 0.00009 -0.00006 1.93455 A6 1.92628 0.00001 -0.00010 0.00016 0.00006 1.92634 A7 2.08433 -0.00001 -0.00008 0.00005 -0.00003 2.08430 A8 2.11538 -0.00001 0.00006 -0.00011 -0.00005 2.11533 A9 2.08347 0.00002 0.00001 0.00006 0.00007 2.08355 A10 1.99788 0.00000 -0.00003 0.00005 0.00002 1.99790 A11 1.87473 -0.00001 0.00007 -0.00013 -0.00006 1.87467 A12 1.91505 0.00000 0.00005 -0.00003 0.00002 1.91507 A13 1.91537 -0.00000 -0.00001 -0.00004 -0.00005 1.91533 A14 1.93973 0.00000 -0.00004 0.00006 0.00003 1.93976 A15 1.81061 0.00000 -0.00003 0.00008 0.00005 1.81066 A16 2.09739 0.00001 0.00012 -0.00008 0.00004 2.09743 A17 1.85469 0.00000 0.00002 0.00015 0.00017 1.85486 A18 1.80775 -0.00001 -0.00013 -0.00003 -0.00016 1.80759 A19 1.96436 -0.00001 0.00006 0.00000 0.00006 1.96442 A20 1.94946 -0.00000 -0.00000 -0.00006 -0.00007 1.94939 A21 1.75311 0.00000 -0.00010 0.00004 -0.00006 1.75305 A22 1.90882 0.00001 0.00007 -0.00004 0.00003 1.90885 A23 1.95669 -0.00000 -0.00002 -0.00001 -0.00003 1.95666 A24 1.94945 0.00000 -0.00002 0.00004 0.00002 1.94947 A25 1.87557 -0.00000 -0.00002 0.00002 0.00000 1.87557 A26 1.87586 -0.00000 -0.00001 -0.00001 -0.00002 1.87585 A27 1.89427 -0.00000 -0.00001 -0.00000 -0.00001 1.89426 D1 2.18238 -0.00000 -0.00062 0.00024 -0.00037 2.18200 D2 -0.96271 -0.00000 -0.00059 0.00017 -0.00041 -0.96312 D3 -2.15271 0.00000 -0.00016 -0.00005 -0.00022 -2.15292 D4 0.98539 0.00000 -0.00013 -0.00011 -0.00025 0.98514 D5 0.00618 0.00000 -0.00029 0.00011 -0.00018 0.00601 D6 -3.13891 0.00000 -0.00026 0.00005 -0.00021 -3.13912 D7 3.07469 -0.00000 -0.00007 -0.00016 -0.00023 3.07446 D8 -1.07709 -0.00001 -0.00005 -0.00027 -0.00033 -1.07741 D9 0.88016 -0.00000 -0.00003 -0.00026 -0.00029 0.87987 D10 -0.06347 0.00000 -0.00010 -0.00010 -0.00019 -0.06366 D11 2.06794 -0.00001 -0.00008 -0.00021 -0.00029 2.06765 D12 -2.25800 -0.00000 -0.00006 -0.00020 -0.00026 -2.25826 D13 0.07951 0.00000 0.00009 0.00016 0.00025 0.07976 D14 2.33406 0.00001 0.00029 0.00024 0.00053 2.33459 D15 -2.11038 0.00000 0.00014 0.00033 0.00046 -2.10991 D16 -3.06558 -0.00000 0.00012 0.00010 0.00022 -3.06536 D17 -0.81103 0.00000 0.00032 0.00018 0.00050 -0.81053 D18 1.02772 0.00000 0.00017 0.00027 0.00043 1.02815 D19 -3.12322 0.00000 -0.00046 0.00004 -0.00042 -3.12364 D20 -1.04477 0.00000 -0.00045 0.00003 -0.00042 -1.04519 D21 1.08566 0.00000 -0.00049 0.00005 -0.00044 1.08523 D22 0.95537 -0.00001 -0.00066 -0.00011 -0.00077 0.95460 D23 3.03382 -0.00001 -0.00065 -0.00012 -0.00077 3.03305 D24 -1.11893 -0.00001 -0.00069 -0.00010 -0.00078 -1.11972 D25 -1.00143 -0.00000 -0.00057 -0.00012 -0.00069 -1.00212 D26 1.07702 -0.00000 -0.00055 -0.00013 -0.00068 1.07633 D27 -3.07574 -0.00000 -0.00059 -0.00011 -0.00070 -3.07644 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.561574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4629 -DE/DX = 0.0 ! ! R6 R(2,7) 1.462 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0874 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0979 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5219 -DE/DX = 0.0 ! ! R11 R(7,12) 1.1035 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1087 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,10) 1.091 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.0034 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.5342 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.3617 -DE/DX = 0.0 ! ! A4 A(14,1,15) 103.1067 -DE/DX = 0.0 ! ! A5 A(14,1,16) 110.845 -DE/DX = 0.0 ! ! A6 A(15,1,16) 110.3679 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4235 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.2021 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3742 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4701 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.4141 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.7244 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7429 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.1383 -DE/DX = 0.0 ! ! A15 A(5,3,6) 103.7403 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.1718 -DE/DX = 0.0 ! ! A17 A(2,7,12) 106.2661 -DE/DX = 0.0 ! ! A18 A(2,7,13) 103.5764 -DE/DX = 0.0 ! ! A19 A(8,7,12) 112.5497 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.6959 -DE/DX = 0.0 ! ! A21 A(12,7,13) 100.446 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3675 -DE/DX = 0.0 ! ! A23 A(7,8,10) 112.1102 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.6952 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.4621 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.4791 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.5334 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 125.0409 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -55.1595 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -123.341 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 56.4586 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 0.3544 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -179.846 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.1667 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -61.7126 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 50.4293 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -3.6366 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 118.4841 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -129.374 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 4.5556 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 133.7316 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) -120.9157 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -175.6447 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) -46.4687 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) 58.884 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -178.9474 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -59.8608 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 62.2039 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 54.7386 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 173.8251 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -64.1101 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -57.378 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 61.7086 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -176.2267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020771 0.036200 0.025216 2 6 0 0.030238 -0.009993 1.483546 3 6 0 1.306200 -0.118669 2.190885 4 1 0 1.225101 -0.080662 3.274640 5 1 0 1.772676 -1.069429 1.885553 6 1 0 2.002236 0.644580 1.818932 7 6 0 -1.212163 0.054712 2.251454 8 6 0 -2.554646 0.068080 1.534622 9 1 0 -3.355821 0.137465 2.269391 10 1 0 -2.652517 0.921476 0.861961 11 1 0 -2.714614 -0.846281 0.960544 12 1 0 -1.146827 -0.741515 3.012739 13 1 0 -1.078344 0.952720 2.887800 14 1 0 -0.634797 -0.761176 -0.354078 15 1 0 -0.494835 0.955501 -0.292428 16 1 0 1.005105 -0.022467 -0.431537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459092 0.000000 3 C 2.523179 1.462949 0.000000 4 H 3.467394 2.154231 1.087450 0.000000 5 H 2.784320 2.078486 1.102167 1.790827 0.000000 6 H 2.741122 2.104692 1.097890 1.802498 1.730597 7 C 2.544918 1.461995 2.525051 2.646789 3.210427 8 C 2.985313 2.586567 3.920674 4.163685 4.488072 9 H 4.055607 3.479180 4.669712 4.694992 5.282557 10 H 2.937741 2.907090 4.303415 4.675598 4.959211 11 H 3.022573 2.916697 4.267330 4.632771 4.587070 12 H 3.300519 2.063744 2.660964 2.476159 3.146677 13 H 3.200383 2.031674 2.705479 2.554092 3.636193 14 H 1.099746 2.093659 3.264524 4.133995 3.302558 15 H 1.100846 2.088531 3.250294 4.093383 3.739726 16 H 1.086728 2.148968 2.641403 3.713157 2.655975 6 7 8 9 10 6 H 0.000000 7 C 3.296571 0.000000 8 C 4.601995 1.521936 0.000000 9 H 5.400820 2.145330 1.089303 0.000000 10 H 4.760167 2.180961 1.091025 1.757887 0.000000 11 H 5.020774 2.176143 1.091426 1.758403 1.771591 12 H 3.641845 1.103540 2.195957 2.490949 3.107810 13 H 3.275271 1.108721 2.189325 2.496792 2.565739 14 H 3.694870 2.790667 2.817919 3.885114 2.895041 15 H 3.284795 2.792367 2.892827 3.926492 2.447317 16 H 2.550262 3.481476 4.067653 5.132081 3.992788 11 12 13 14 15 11 H 0.000000 12 H 2.584654 0.000000 13 H 3.102918 1.700216 0.000000 14 H 2.461933 3.405586 3.693771 0.000000 15 H 3.121502 3.772146 3.233317 1.723477 0.000000 16 H 4.056214 4.124425 4.038532 1.800269 1.795993 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 0.522824 1.457699 0.009646 2 6 0 0.531173 -0.001368 0.008070 3 6 0 1.809223 -0.712726 -0.019776 4 1 0 1.724032 -1.794764 0.047182 5 1 0 2.319995 -0.436741 -0.956642 6 1 0 2.469919 -0.318379 0.763381 7 6 0 -0.714601 -0.765940 0.038191 8 6 0 -2.054657 -0.047927 -0.032500 9 1 0 -2.859825 -0.779596 0.021786 10 1 0 -2.190523 0.650375 0.794693 11 1 0 -2.170742 0.498298 -0.970248 12 1 0 -0.614085 -1.551066 -0.730753 13 1 0 -0.624017 -1.374879 0.960281 14 1 0 -0.094189 1.813185 -0.828427 15 1 0 -0.034176 1.803489 0.893978 16 1 0 1.509835 1.911654 -0.017021 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8736038 3.5020495 2.5745563 ********************************************************************** 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 -- -10.48654 -10.38721 -10.37988 -10.37917 -10.33502 Alpha occ. eigenvalues -- -1.06498 -0.95262 -0.92627 -0.84382 -0.74514 Alpha occ. eigenvalues -- -0.68329 -0.67762 -0.65661 -0.61864 -0.60204 Alpha occ. eigenvalues -- -0.59459 -0.58712 -0.55989 -0.54343 -0.54137 Alpha virt. eigenvalues -- -0.31299 -0.15825 -0.12154 -0.11656 -0.10974 Alpha virt. eigenvalues -- -0.09578 -0.09079 -0.08397 -0.08155 -0.07783 Alpha virt. eigenvalues -- -0.05999 -0.04873 -0.04406 -0.04019 -0.03824 Alpha virt. eigenvalues -- -0.02679 -0.01197 -0.00877 0.00004 0.00495 Alpha virt. eigenvalues -- 0.01079 0.02681 0.03086 0.05018 0.05553 Alpha virt. eigenvalues -- 0.06282 0.06624 0.07023 0.08319 0.08774 Alpha virt. eigenvalues -- 0.09409 0.11243 0.12152 0.13590 0.14647 Alpha virt. eigenvalues -- 0.16334 0.22625 0.22950 0.24493 0.25740 Alpha virt. eigenvalues -- 0.27773 0.29218 0.30935 0.31641 0.32861 Alpha virt. eigenvalues -- 0.34528 0.34947 0.36061 0.36887 0.37688 Alpha virt. eigenvalues -- 0.39323 0.40068 0.41231 0.43293 0.44561 Alpha virt. eigenvalues -- 0.45870 0.46012 0.46537 0.47366 0.49322 Alpha virt. eigenvalues -- 0.50642 0.53703 0.54234 0.55013 0.57145 Alpha virt. eigenvalues -- 0.62195 0.66441 0.67328 0.69404 0.73164 Alpha virt. eigenvalues -- 0.76796 0.77690 0.79315 0.80922 0.83980 Alpha virt. eigenvalues -- 0.87489 0.93499 0.95093 0.96468 0.97616 Alpha virt. eigenvalues -- 1.00251 1.02977 1.05866 1.08819 1.10666 Alpha virt. eigenvalues -- 1.12667 1.12747 1.14186 1.19172 1.26023 Alpha virt. eigenvalues -- 1.27461 1.29069 1.31580 1.36136 1.44998 Alpha virt. eigenvalues -- 1.48674 1.52295 1.54955 1.56626 1.61581 Alpha virt. eigenvalues -- 1.64412 1.69983 1.72486 1.75621 1.81993 Alpha virt. eigenvalues -- 1.85195 1.86909 1.93745 1.95069 1.98628 Alpha virt. eigenvalues -- 1.99095 2.03520 2.04846 2.07079 2.10314 Alpha virt. eigenvalues -- 2.12138 2.13741 2.15382 2.18620 2.19412 Alpha virt. eigenvalues -- 2.20417 2.24010 2.26651 2.28328 2.34137 Alpha virt. eigenvalues -- 2.41345 2.46003 2.47065 2.49896 2.53705 Alpha virt. eigenvalues -- 2.54951 2.58638 2.60489 2.61502 2.65731 Alpha virt. eigenvalues -- 2.70494 2.73679 2.80647 2.89202 2.92558 Alpha virt. eigenvalues -- 2.93319 2.98491 3.03727 3.08147 3.08564 Alpha virt. eigenvalues -- 3.12070 3.13376 3.18307 3.19828 3.22352 Alpha virt. eigenvalues -- 3.24768 3.25084 3.31361 3.31932 3.33861 Alpha virt. eigenvalues -- 3.36932 3.38906 3.40406 3.43175 3.44509 Alpha virt. eigenvalues -- 3.46567 3.52755 3.64003 3.69209 3.71699 Alpha virt. eigenvalues -- 3.85049 3.96546 3.98260 3.98716 4.05837 Alpha virt. eigenvalues -- 4.07354 4.08964 4.12156 4.27084 4.48974 Alpha virt. eigenvalues -- 4.54627 23.48678 23.71891 23.78247 23.88796 Alpha virt. eigenvalues -- 23.94597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.721259 0.204500 -0.183917 0.012916 -0.024967 -0.011064 2 C 0.204500 4.728570 0.119591 -0.050995 0.024598 -0.003983 3 C -0.183917 0.119591 5.491364 0.410208 0.360309 0.370945 4 H 0.012916 -0.050995 0.410208 0.478844 -0.014946 -0.016603 5 H -0.024967 0.024598 0.360309 -0.014946 0.455267 -0.017447 6 H -0.011064 -0.003983 0.370945 -0.016603 -0.017447 0.461260 7 C -0.015305 0.157572 -0.059536 -0.005628 -0.004590 0.006601 8 C -0.157242 0.142728 -0.030614 0.006454 0.001477 -0.000953 9 H 0.010681 0.003855 -0.005231 -0.000048 0.000006 0.000007 10 H -0.004118 -0.009130 0.009750 0.000013 -0.000036 0.000060 11 H -0.024881 0.019952 0.006164 0.000026 0.000091 -0.000038 12 H 0.010921 -0.049962 0.008660 0.001806 -0.001643 0.000864 13 H -0.008942 -0.009253 -0.003777 0.001503 0.000988 -0.001745 14 H 0.356995 0.011399 0.004933 -0.000199 -0.000921 0.000522 15 H 0.371657 -0.017389 0.007711 -0.000263 0.000542 -0.000815 16 H 0.374133 -0.016681 -0.010444 0.000310 0.000163 0.000660 7 8 9 10 11 12 1 C -0.015305 -0.157242 0.010681 -0.004118 -0.024881 0.010921 2 C 0.157572 0.142728 0.003855 -0.009130 0.019952 -0.049962 3 C -0.059536 -0.030614 -0.005231 0.009750 0.006164 0.008660 4 H -0.005628 0.006454 -0.000048 0.000013 0.000026 0.001806 5 H -0.004590 0.001477 0.000006 -0.000036 0.000091 -0.001643 6 H 0.006601 -0.000953 0.000007 0.000060 -0.000038 0.000864 7 C 5.618560 -0.011456 -0.005035 -0.030808 -0.073182 0.392611 8 C -0.011456 5.276404 0.380679 0.404549 0.442417 -0.035924 9 H -0.005035 0.380679 0.490238 -0.019713 -0.018642 -0.004800 10 H -0.030808 0.404549 -0.019713 0.530708 -0.030413 0.005982 11 H -0.073182 0.442417 -0.018642 -0.030413 0.519363 -0.003736 12 H 0.392611 -0.035924 -0.004800 0.005982 -0.003736 0.489103 13 H 0.351726 -0.010483 -0.004536 -0.004671 0.005816 -0.019872 14 H -0.028001 0.009859 0.000082 -0.002526 0.003824 -0.001353 15 H -0.001376 -0.005930 0.000026 0.003235 -0.001265 0.000491 16 H 0.024885 0.004234 -0.000018 0.000112 -0.000033 -0.000079 13 14 15 16 1 C -0.008942 0.356995 0.371657 0.374133 2 C -0.009253 0.011399 -0.017389 -0.016681 3 C -0.003777 0.004933 0.007711 -0.010444 4 H 0.001503 -0.000199 -0.000263 0.000310 5 H 0.000988 -0.000921 0.000542 0.000163 6 H -0.001745 0.000522 -0.000815 0.000660 7 C 0.351726 -0.028001 -0.001376 0.024885 8 C -0.010483 0.009859 -0.005930 0.004234 9 H -0.004536 0.000082 0.000026 -0.000018 10 H -0.004671 -0.002526 0.003235 0.000112 11 H 0.005816 0.003824 -0.001265 -0.000033 12 H -0.019872 -0.001353 0.000491 -0.000079 13 H 0.487909 0.000768 -0.001791 -0.000132 14 H 0.000768 0.463686 -0.016258 -0.016078 15 H -0.001791 -0.016258 0.458406 -0.014813 16 H -0.000132 -0.016078 -0.014813 0.474372 Mulliken charges: 1 1 C -0.632627 2 C 0.744628 3 C -0.496116 4 H 0.176601 5 H 0.221108 6 H 0.211728 7 C -0.317038 8 C -0.416201 9 H 0.172449 10 H 0.147006 11 H 0.154536 12 H 0.206931 13 H 0.216491 14 H 0.213266 15 H 0.217833 16 H 0.179408 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022121 2 C 0.744628 3 C 0.113321 7 C 0.106383 8 C 0.057789 Electronic spatial extent (au): = 523.2069 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6489 Y= -0.0108 Z= 0.0446 Tot= 1.6495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3975 YY= -24.0044 ZZ= -29.0790 XY= 0.2096 XZ= -0.2328 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0961 YY= 0.4892 ZZ= -4.5854 XY= 0.2096 XZ= -0.2328 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3903 YYY= 1.9650 ZZZ= -0.0570 XYY= 2.1054 XXY= -3.5277 XXZ= -0.3671 XZZ= 1.1791 YZZ= 0.7775 YYZ= 0.3271 XYZ= 0.3294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.0675 YYYY= -180.8068 ZZZZ= -52.7795 XXXY= 2.8575 XXXZ= -0.2284 YYYX= 1.8842 YYYZ= 0.3541 ZZZX= -0.9901 ZZZY= -0.2808 XXYY= -95.1767 XXZZ= -74.0714 YYZZ= -37.8059 XXYZ= 0.3256 YYXZ= -0.2172 ZZXY= -1.8599 N-N= 1.843396798393D+02 E-N=-8.153082991456D+02 KE= 1.959386281475D+02 B after Tr= -0.040842 -0.016251 -0.011516 Rot= 0.999920 0.005711 -0.002274 -0.011017 Ang= 1.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,8,A10,9,D9,0 H,7,B12,8,A11,9,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=1.45909198 B2=1.46294873 B3=1.08744956 B4=1.10216738 B5=1.09789028 B6=1.46199532 B7=1.52193554 B8=1.08930334 B9=1.09102452 B10=1.09142572 B11=1.10354036 B12=1.10872062 B13=1.09974622 B14=1.10084617 B15=1.08672767 A1=119.42345669 A2=114.47008879 A3=107.41409967 A4=109.72443637 A5=121.20207306 A6=120.17180797 A7=109.36746934 A8=112.11022391 A9=111.69520147 A10=112.54971505 A11=111.6958746 A12=109.003435 A13=108.53419487 A14=114.36170302 D1=176.16671823 D2=-61.71255949 D3=50.4292764 D4=179.79959117 D5=4.55561408 D6=-178.94739772 D7=-59.8608294 D8=62.20389602 D9=54.73856943 D10=-57.37798253 D11=125.04091865 D12=-123.34098147 D13=0.35437404 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\25- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H11(+ 1) UW-Bootcamp tert-butylcation\\1,1\C,0.0207711735,0.0361997735,0.025 2157534\C,0.0302379478,-0.0099931476,1.483545622\C,1.3062003542,-0.118 6685575,2.1908847098\H,1.2251012808,-0.0806621991,3.2746397568\H,1.772 6756384,-1.0694294945,1.8855531179\H,2.0022363153,0.644579996,1.818932 2358\C,-1.2121628389,0.0547121385,2.2514543661\C,-2.5546456052,0.06808 00611,1.5346216706\H,-3.3558209926,0.1374650348,2.2693906747\H,-2.6525 166754,0.9214755672,0.8619613785\H,-2.714614303,-0.846280538,0.9605443 214\H,-1.1468273171,-0.7415152212,3.0127391961\H,-1.0783439089,0.95272 01964,2.8877997471\H,-0.634797166,-0.7611762494,-0.3540775039\H,-0.494 834814,0.9555014006,-0.2924275706\H,1.0051045448,-0.0224666711,-0.4315 370134\\Version=ES64L-G16RevC.01\State=1-A\HF=-196.9296034\RMSD=5.073e -09\RMSF=1.331e-05\Dipole=0.6488329,-0.0127166,0.0033459\Quadrupole=3. 0151356,-3.3760151,0.3608795,-0.4668446,-0.1721932,-0.1077097\PG=C01 [ X(C5H11)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 1 hours 8 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 46.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:07:28 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=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-13362/672889/Gau-1067.chk" -------------------------------------- C5H11(+1) UW-Bootcamp tert-butylcation -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0207711735,0.0361997735,0.0252157534 C,0,0.0302379478,-0.0099931476,1.483545622 C,0,1.3062003542,-0.1186685575,2.1908847098 H,0,1.2251012808,-0.0806621991,3.2746397568 H,0,1.7726756384,-1.0694294945,1.8855531179 H,0,2.0022363153,0.644579996,1.8189322358 C,0,-1.2121628389,0.0547121385,2.2514543661 C,0,-2.5546456052,0.0680800611,1.5346216706 H,0,-3.3558209926,0.1374650348,2.2693906747 H,0,-2.6525166754,0.9214755672,0.8619613785 H,0,-2.714614303,-0.846280538,0.9605443214 H,0,-1.1468273171,-0.7415152212,3.0127391961 H,0,-1.0783439089,0.9527201964,2.8877997471 H,0,-0.634797166,-0.7611762494,-0.3540775039 H,0,-0.494834814,0.9555014006,-0.2924275706 H,0,1.0051045448,-0.0224666711,-0.4315370134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.462 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5219 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.1035 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.1087 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.091 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.0034 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.5342 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.3617 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 103.1067 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 110.845 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 110.3679 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4235 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.2021 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3742 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4701 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 107.4141 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 109.7244 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.7429 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 111.1383 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 103.7403 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 120.1718 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 106.2661 calculate D2E/DX2 analytically ! ! A18 A(2,7,13) 103.5764 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 112.5497 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 111.6959 calculate D2E/DX2 analytically ! ! A21 A(12,7,13) 100.446 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 109.3675 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 112.1102 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 111.6952 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.4621 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.4791 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.5334 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 125.0409 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -55.1595 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -123.341 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 56.4586 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 0.3544 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -179.846 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 176.1667 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -61.7126 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 50.4293 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -3.6366 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 118.4841 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -129.374 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 4.5556 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) 133.7316 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,13) -120.9157 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -175.6447 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,12) -46.4687 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,13) 58.884 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,9) -178.9474 calculate D2E/DX2 analytically ! ! D20 D(2,7,8,10) -59.8608 calculate D2E/DX2 analytically ! ! D21 D(2,7,8,11) 62.2039 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,9) 54.7386 calculate D2E/DX2 analytically ! ! D23 D(12,7,8,10) 173.8251 calculate D2E/DX2 analytically ! ! D24 D(12,7,8,11) -64.1101 calculate D2E/DX2 analytically ! ! D25 D(13,7,8,9) -57.378 calculate D2E/DX2 analytically ! ! D26 D(13,7,8,10) 61.7086 calculate D2E/DX2 analytically ! ! D27 D(13,7,8,11) -176.2267 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 0.020771 0.036200 0.025216 2 6 0 0.030238 -0.009993 1.483546 3 6 0 1.306200 -0.118669 2.190885 4 1 0 1.225101 -0.080662 3.274640 5 1 0 1.772676 -1.069429 1.885553 6 1 0 2.002236 0.644580 1.818932 7 6 0 -1.212163 0.054712 2.251454 8 6 0 -2.554646 0.068080 1.534622 9 1 0 -3.355821 0.137465 2.269391 10 1 0 -2.652517 0.921476 0.861961 11 1 0 -2.714614 -0.846281 0.960544 12 1 0 -1.146827 -0.741515 3.012739 13 1 0 -1.078344 0.952720 2.887800 14 1 0 -0.634797 -0.761176 -0.354078 15 1 0 -0.494835 0.955501 -0.292428 16 1 0 1.005105 -0.022467 -0.431537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459092 0.000000 3 C 2.523179 1.462949 0.000000 4 H 3.467394 2.154231 1.087450 0.000000 5 H 2.784320 2.078486 1.102167 1.790827 0.000000 6 H 2.741122 2.104692 1.097890 1.802498 1.730597 7 C 2.544918 1.461995 2.525051 2.646789 3.210427 8 C 2.985313 2.586567 3.920674 4.163685 4.488072 9 H 4.055607 3.479180 4.669712 4.694992 5.282557 10 H 2.937741 2.907090 4.303415 4.675598 4.959211 11 H 3.022573 2.916697 4.267330 4.632771 4.587070 12 H 3.300519 2.063744 2.660964 2.476159 3.146677 13 H 3.200383 2.031674 2.705479 2.554092 3.636193 14 H 1.099746 2.093659 3.264524 4.133995 3.302558 15 H 1.100846 2.088531 3.250294 4.093383 3.739726 16 H 1.086728 2.148968 2.641403 3.713157 2.655975 6 7 8 9 10 6 H 0.000000 7 C 3.296571 0.000000 8 C 4.601995 1.521936 0.000000 9 H 5.400820 2.145330 1.089303 0.000000 10 H 4.760167 2.180961 1.091025 1.757887 0.000000 11 H 5.020774 2.176143 1.091426 1.758403 1.771591 12 H 3.641845 1.103540 2.195957 2.490949 3.107810 13 H 3.275271 1.108721 2.189325 2.496792 2.565739 14 H 3.694870 2.790667 2.817919 3.885114 2.895041 15 H 3.284795 2.792367 2.892827 3.926492 2.447317 16 H 2.550262 3.481476 4.067653 5.132081 3.992788 11 12 13 14 15 11 H 0.000000 12 H 2.584654 0.000000 13 H 3.102918 1.700216 0.000000 14 H 2.461933 3.405586 3.693771 0.000000 15 H 3.121502 3.772146 3.233317 1.723477 0.000000 16 H 4.056214 4.124425 4.038532 1.800269 1.795993 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 0.522824 1.457699 0.009646 2 6 0 0.531173 -0.001368 0.008070 3 6 0 1.809223 -0.712726 -0.019776 4 1 0 1.724032 -1.794764 0.047182 5 1 0 2.319995 -0.436741 -0.956642 6 1 0 2.469919 -0.318379 0.763381 7 6 0 -0.714601 -0.765940 0.038191 8 6 0 -2.054657 -0.047927 -0.032500 9 1 0 -2.859825 -0.779596 0.021786 10 1 0 -2.190523 0.650375 0.794693 11 1 0 -2.170742 0.498298 -0.970248 12 1 0 -0.614085 -1.551066 -0.730753 13 1 0 -0.624017 -1.374879 0.960281 14 1 0 -0.094189 1.813185 -0.828427 15 1 0 -0.034176 1.803489 0.893978 16 1 0 1.509835 1.911654 -0.017021 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8736038 3.5020495 2.5745563 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 184.3396798393 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. 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-13362/672889/Gau-1067.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. SCF Done: E(RB3LYP) = -196.929603446 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0051 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 0.67614030D+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. 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 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=218518778. 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= 4.73D+01 3.48D+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= 1.73D+00 3.84D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 1.39D-02 2.11D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 2.06D-05 9.25D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 2.13D-08 2.36D-05. 20 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 1.15D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 6.88D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 57.20 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 -- -10.48654 -10.38721 -10.37988 -10.37917 -10.33502 Alpha occ. eigenvalues -- -1.06498 -0.95262 -0.92627 -0.84382 -0.74514 Alpha occ. eigenvalues -- -0.68329 -0.67762 -0.65661 -0.61864 -0.60204 Alpha occ. eigenvalues -- -0.59459 -0.58712 -0.55989 -0.54343 -0.54137 Alpha virt. eigenvalues -- -0.31299 -0.15825 -0.12154 -0.11656 -0.10974 Alpha virt. eigenvalues -- -0.09578 -0.09079 -0.08397 -0.08155 -0.07783 Alpha virt. eigenvalues -- -0.05999 -0.04873 -0.04406 -0.04019 -0.03824 Alpha virt. eigenvalues -- -0.02679 -0.01197 -0.00877 0.00004 0.00495 Alpha virt. eigenvalues -- 0.01079 0.02681 0.03086 0.05018 0.05553 Alpha virt. eigenvalues -- 0.06282 0.06624 0.07023 0.08319 0.08774 Alpha virt. eigenvalues -- 0.09409 0.11243 0.12152 0.13590 0.14647 Alpha virt. eigenvalues -- 0.16334 0.22625 0.22950 0.24493 0.25740 Alpha virt. eigenvalues -- 0.27773 0.29218 0.30935 0.31641 0.32861 Alpha virt. eigenvalues -- 0.34528 0.34947 0.36061 0.36887 0.37688 Alpha virt. eigenvalues -- 0.39323 0.40068 0.41231 0.43293 0.44561 Alpha virt. eigenvalues -- 0.45870 0.46012 0.46537 0.47366 0.49322 Alpha virt. eigenvalues -- 0.50642 0.53703 0.54234 0.55013 0.57145 Alpha virt. eigenvalues -- 0.62195 0.66441 0.67328 0.69404 0.73164 Alpha virt. eigenvalues -- 0.76796 0.77690 0.79315 0.80922 0.83980 Alpha virt. eigenvalues -- 0.87489 0.93499 0.95093 0.96468 0.97616 Alpha virt. eigenvalues -- 1.00251 1.02977 1.05866 1.08819 1.10666 Alpha virt. eigenvalues -- 1.12667 1.12747 1.14186 1.19172 1.26023 Alpha virt. eigenvalues -- 1.27461 1.29069 1.31580 1.36136 1.44998 Alpha virt. eigenvalues -- 1.48674 1.52295 1.54955 1.56626 1.61581 Alpha virt. eigenvalues -- 1.64412 1.69983 1.72486 1.75621 1.81993 Alpha virt. eigenvalues -- 1.85195 1.86909 1.93745 1.95069 1.98628 Alpha virt. eigenvalues -- 1.99095 2.03520 2.04846 2.07079 2.10314 Alpha virt. eigenvalues -- 2.12138 2.13741 2.15382 2.18620 2.19412 Alpha virt. eigenvalues -- 2.20417 2.24010 2.26651 2.28328 2.34137 Alpha virt. eigenvalues -- 2.41345 2.46003 2.47065 2.49896 2.53705 Alpha virt. eigenvalues -- 2.54951 2.58638 2.60489 2.61502 2.65731 Alpha virt. eigenvalues -- 2.70494 2.73679 2.80647 2.89201 2.92558 Alpha virt. eigenvalues -- 2.93319 2.98491 3.03727 3.08147 3.08564 Alpha virt. eigenvalues -- 3.12070 3.13376 3.18307 3.19828 3.22352 Alpha virt. eigenvalues -- 3.24768 3.25084 3.31361 3.31932 3.33861 Alpha virt. eigenvalues -- 3.36932 3.38906 3.40406 3.43175 3.44509 Alpha virt. eigenvalues -- 3.46567 3.52755 3.64003 3.69209 3.71699 Alpha virt. eigenvalues -- 3.85049 3.96546 3.98260 3.98716 4.05837 Alpha virt. eigenvalues -- 4.07354 4.08964 4.12156 4.27084 4.48974 Alpha virt. eigenvalues -- 4.54627 23.48678 23.71891 23.78247 23.88796 Alpha virt. eigenvalues -- 23.94597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.721259 0.204500 -0.183917 0.012916 -0.024967 -0.011064 2 C 0.204500 4.728570 0.119591 -0.050995 0.024598 -0.003983 3 C -0.183917 0.119591 5.491364 0.410208 0.360309 0.370945 4 H 0.012916 -0.050995 0.410208 0.478844 -0.014946 -0.016603 5 H -0.024967 0.024598 0.360309 -0.014946 0.455267 -0.017447 6 H -0.011064 -0.003983 0.370945 -0.016603 -0.017447 0.461260 7 C -0.015305 0.157572 -0.059536 -0.005628 -0.004590 0.006601 8 C -0.157242 0.142728 -0.030614 0.006454 0.001477 -0.000953 9 H 0.010681 0.003855 -0.005231 -0.000048 0.000006 0.000007 10 H -0.004118 -0.009130 0.009750 0.000013 -0.000036 0.000060 11 H -0.024881 0.019952 0.006164 0.000026 0.000091 -0.000038 12 H 0.010921 -0.049962 0.008660 0.001806 -0.001643 0.000864 13 H -0.008942 -0.009253 -0.003777 0.001503 0.000988 -0.001745 14 H 0.356995 0.011399 0.004933 -0.000199 -0.000921 0.000522 15 H 0.371657 -0.017389 0.007711 -0.000263 0.000542 -0.000815 16 H 0.374133 -0.016681 -0.010444 0.000310 0.000163 0.000660 7 8 9 10 11 12 1 C -0.015305 -0.157242 0.010681 -0.004118 -0.024881 0.010921 2 C 0.157572 0.142728 0.003855 -0.009130 0.019952 -0.049962 3 C -0.059536 -0.030614 -0.005231 0.009750 0.006164 0.008660 4 H -0.005628 0.006454 -0.000048 0.000013 0.000026 0.001806 5 H -0.004590 0.001477 0.000006 -0.000036 0.000091 -0.001643 6 H 0.006601 -0.000953 0.000007 0.000060 -0.000038 0.000864 7 C 5.618560 -0.011456 -0.005035 -0.030808 -0.073182 0.392611 8 C -0.011456 5.276405 0.380679 0.404549 0.442417 -0.035924 9 H -0.005035 0.380679 0.490238 -0.019713 -0.018642 -0.004800 10 H -0.030808 0.404549 -0.019713 0.530708 -0.030413 0.005982 11 H -0.073182 0.442417 -0.018642 -0.030413 0.519363 -0.003736 12 H 0.392611 -0.035924 -0.004800 0.005982 -0.003736 0.489103 13 H 0.351726 -0.010483 -0.004536 -0.004671 0.005816 -0.019872 14 H -0.028001 0.009859 0.000082 -0.002526 0.003824 -0.001353 15 H -0.001376 -0.005929 0.000026 0.003235 -0.001265 0.000491 16 H 0.024885 0.004234 -0.000018 0.000112 -0.000033 -0.000079 13 14 15 16 1 C -0.008942 0.356995 0.371657 0.374133 2 C -0.009253 0.011399 -0.017389 -0.016681 3 C -0.003777 0.004933 0.007711 -0.010444 4 H 0.001503 -0.000199 -0.000263 0.000310 5 H 0.000988 -0.000921 0.000542 0.000163 6 H -0.001745 0.000522 -0.000815 0.000660 7 C 0.351726 -0.028001 -0.001376 0.024885 8 C -0.010483 0.009859 -0.005929 0.004234 9 H -0.004536 0.000082 0.000026 -0.000018 10 H -0.004671 -0.002526 0.003235 0.000112 11 H 0.005816 0.003824 -0.001265 -0.000033 12 H -0.019872 -0.001353 0.000491 -0.000079 13 H 0.487909 0.000768 -0.001791 -0.000132 14 H 0.000768 0.463686 -0.016258 -0.016078 15 H -0.001791 -0.016258 0.458405 -0.014813 16 H -0.000132 -0.016078 -0.014813 0.474372 Mulliken charges: 1 1 C -0.632628 2 C 0.744627 3 C -0.496116 4 H 0.176601 5 H 0.221108 6 H 0.211728 7 C -0.317038 8 C -0.416201 9 H 0.172449 10 H 0.147006 11 H 0.154536 12 H 0.206931 13 H 0.216491 14 H 0.213266 15 H 0.217833 16 H 0.179408 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022121 2 C 0.744627 3 C 0.113321 7 C 0.106384 8 C 0.057789 APT charges: 1 1 C -0.245961 2 C 0.759918 3 C -0.259175 4 H 0.064326 5 H 0.124385 6 H 0.115616 7 C -0.168243 8 C 0.028589 9 H 0.046537 10 H 0.020924 11 H 0.019609 12 H 0.083234 13 H 0.090429 14 H 0.123542 15 H 0.128179 16 H 0.068091 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073851 2 C 0.759918 3 C 0.045153 7 C 0.005420 8 C 0.115658 Electronic spatial extent (au): = 523.2069 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6489 Y= -0.0108 Z= 0.0446 Tot= 1.6495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3974 YY= -24.0044 ZZ= -29.0790 XY= 0.2096 XZ= -0.2328 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0961 YY= 0.4892 ZZ= -4.5854 XY= 0.2096 XZ= -0.2328 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3903 YYY= 1.9650 ZZZ= -0.0570 XYY= 2.1054 XXY= -3.5277 XXZ= -0.3671 XZZ= 1.1791 YZZ= 0.7775 YYZ= 0.3271 XYZ= 0.3294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.0675 YYYY= -180.8068 ZZZZ= -52.7795 XXXY= 2.8574 XXXZ= -0.2284 YYYX= 1.8842 YYYZ= 0.3541 ZZZX= -0.9901 ZZZY= -0.2808 XXYY= -95.1767 XXZZ= -74.0714 YYZZ= -37.8059 XXYZ= 0.3256 YYXZ= -0.2172 ZZXY= -1.8599 N-N= 1.843396798393D+02 E-N=-8.153083029293D+02 KE= 1.959386290601D+02 Exact polarizability: 67.528 -0.015 59.405 -0.470 -0.054 44.654 Approx polarizability: 86.664 0.987 84.475 -1.158 -0.161 69.523 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 --- -7.7000 -4.8556 0.0007 0.0009 0.0009 5.5673 Low frequencies --- 19.8056 81.1028 165.4369 Diagonal vibrational polarizability: 6.8986532 4.6180188 54.8636412 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 -- 19.6449 81.0981 165.4366 Red. masses -- 1.4015 1.0980 1.0339 Frc consts -- 0.0003 0.0043 0.0167 IR Inten -- 0.6255 0.5487 8.3929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.00 0.00 -0.03 -0.01 0.00 0.00 2 6 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.04 3 6 0.00 0.00 0.08 0.00 0.00 0.07 0.00 -0.00 0.01 4 1 -0.00 -0.01 -0.09 0.01 0.01 0.29 0.01 0.02 0.32 5 1 0.26 0.18 0.28 -0.10 -0.20 -0.05 -0.29 -0.31 -0.25 6 1 -0.20 -0.13 0.33 0.08 0.17 -0.09 0.24 0.24 -0.32 7 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.05 0.00 -0.00 -0.02 8 6 -0.00 0.01 0.12 -0.00 0.00 0.01 0.01 0.01 0.02 9 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.22 10 1 0.03 -0.18 0.28 0.02 -0.04 0.05 -0.07 -0.19 0.17 11 1 -0.04 0.22 0.25 -0.02 0.05 0.04 0.08 0.22 0.14 12 1 -0.02 0.21 -0.32 0.01 0.10 -0.16 0.02 0.08 -0.11 13 1 0.02 -0.28 -0.28 -0.01 -0.13 -0.14 -0.02 -0.10 -0.09 14 1 0.08 -0.05 -0.17 -0.41 0.10 0.33 0.20 -0.07 -0.19 15 1 -0.10 0.04 -0.17 0.44 -0.10 0.31 -0.24 0.06 -0.18 16 1 -0.00 0.00 -0.02 -0.01 -0.00 -0.38 -0.01 0.01 0.19 4 5 6 A A A Frequencies -- 234.3023 262.2380 398.5125 Red. masses -- 1.1317 2.5014 1.9113 Frc consts -- 0.0366 0.1013 0.1788 IR Inten -- 2.1228 0.7038 2.0914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.20 0.11 0.00 0.12 -0.06 -0.02 2 6 0.00 0.00 -0.01 0.00 0.10 -0.00 -0.04 -0.06 0.14 3 6 -0.00 -0.00 0.04 -0.08 -0.05 0.00 0.05 0.13 -0.03 4 1 -0.00 0.01 0.16 -0.23 -0.04 0.01 0.32 0.10 -0.17 5 1 -0.07 -0.13 -0.04 -0.04 -0.13 0.00 -0.14 0.39 -0.06 6 1 0.05 0.09 -0.06 -0.03 -0.15 0.01 0.07 0.20 -0.08 7 6 0.00 0.00 -0.09 0.01 0.08 -0.01 -0.08 -0.05 0.04 8 6 -0.01 -0.01 0.03 -0.14 -0.19 0.00 -0.08 0.01 -0.03 9 1 -0.00 0.03 0.57 0.05 -0.40 -0.05 -0.11 0.04 -0.00 10 1 0.25 0.32 -0.20 -0.32 -0.27 0.04 -0.08 0.08 -0.09 11 1 -0.28 -0.37 -0.15 -0.25 -0.17 0.03 -0.02 -0.07 -0.08 12 1 -0.01 0.08 -0.18 0.10 0.08 0.01 -0.02 0.17 -0.19 13 1 0.03 -0.10 -0.16 0.09 0.08 -0.01 -0.21 -0.32 -0.14 14 1 0.13 0.02 -0.06 0.27 0.21 -0.01 0.15 -0.12 -0.07 15 1 -0.12 -0.00 -0.06 0.25 0.20 0.00 0.24 0.21 -0.06 16 1 0.01 0.00 0.17 0.27 -0.04 0.01 0.20 -0.24 -0.17 7 8 9 A A A Frequencies -- 402.3066 494.3673 632.4722 Red. masses -- 1.7612 2.6526 1.4479 Frc consts -- 0.1679 0.3820 0.3412 IR Inten -- 2.3617 0.8801 2.9402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.03 -0.06 -0.07 -0.00 0.01 0.00 -0.01 2 6 0.02 0.06 0.17 0.15 -0.03 0.04 0.00 0.01 -0.10 3 6 -0.07 -0.09 -0.04 0.20 -0.08 -0.01 0.00 -0.00 -0.04 4 1 -0.26 -0.08 -0.23 0.19 -0.08 -0.04 -0.01 0.01 0.19 5 1 -0.14 -0.01 -0.06 0.17 -0.06 -0.02 0.22 -0.16 0.04 6 1 0.11 -0.36 -0.06 0.23 -0.11 -0.01 -0.16 0.13 0.05 7 6 0.06 0.01 0.05 -0.02 0.18 0.00 -0.01 0.00 0.17 8 6 0.08 -0.01 -0.03 -0.19 0.03 -0.01 -0.00 0.00 -0.00 9 1 0.07 -0.00 0.01 0.03 -0.21 0.01 -0.01 0.00 -0.12 10 1 0.04 0.08 -0.13 -0.41 0.01 -0.02 -0.22 0.13 -0.15 11 1 0.12 -0.12 -0.11 -0.36 -0.04 -0.03 0.23 -0.15 -0.12 12 1 0.20 0.31 -0.25 -0.08 0.20 -0.02 -0.03 0.35 -0.22 13 1 -0.04 -0.34 -0.19 -0.11 0.09 -0.05 0.02 -0.42 -0.15 14 1 -0.19 -0.20 -0.06 -0.22 -0.30 0.01 0.07 0.28 0.06 15 1 -0.04 0.21 -0.06 -0.17 -0.19 -0.02 -0.09 -0.31 0.06 16 1 -0.12 0.15 -0.23 -0.20 0.22 -0.05 0.00 0.02 0.22 10 11 12 A A A Frequencies -- 760.8403 808.2847 936.0046 Red. masses -- 2.8174 1.2266 1.6974 Frc consts -- 0.9609 0.4721 0.8762 IR Inten -- 3.0757 1.5152 25.3747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.23 0.02 -0.00 -0.02 0.10 -0.11 0.08 0.02 2 6 0.03 0.03 -0.00 -0.02 -0.00 -0.01 -0.08 -0.08 -0.02 3 6 0.18 -0.08 -0.02 -0.01 0.01 -0.08 0.06 -0.09 0.03 4 1 0.03 -0.07 0.05 -0.03 0.04 0.29 0.35 -0.12 -0.07 5 1 0.30 -0.26 -0.00 0.38 -0.29 0.06 -0.10 0.11 -0.01 6 1 0.17 -0.17 0.03 -0.35 0.24 0.10 0.07 0.04 -0.04 7 6 -0.10 -0.22 0.00 0.01 0.02 -0.01 -0.02 0.08 -0.02 8 6 -0.11 0.00 -0.01 0.01 -0.00 0.00 0.09 0.00 0.04 9 1 -0.38 0.30 -0.01 0.04 -0.03 -0.02 0.26 -0.20 -0.10 10 1 0.16 0.05 0.00 -0.04 0.01 -0.01 -0.23 0.04 -0.06 11 1 0.09 0.09 0.02 0.02 -0.02 -0.01 0.12 -0.17 -0.07 12 1 -0.09 -0.21 -0.00 0.00 0.03 -0.01 -0.29 0.02 0.01 13 1 -0.14 -0.15 0.05 0.02 0.01 -0.01 0.16 -0.00 -0.07 14 1 0.03 0.20 -0.03 -0.02 -0.43 -0.08 0.17 0.29 -0.10 15 1 0.04 0.37 -0.00 0.03 0.43 -0.08 0.18 0.40 0.06 16 1 -0.00 0.21 -0.06 0.00 -0.06 -0.28 0.07 -0.31 -0.04 13 14 15 A A A Frequencies -- 947.6944 988.3902 1023.3381 Red. masses -- 1.2756 1.4488 1.4795 Frc consts -- 0.6750 0.8339 0.9129 IR Inten -- 10.5988 15.1255 3.7751 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.05 0.08 0.10 0.01 -0.04 0.01 -0.01 2 6 0.03 0.02 -0.07 0.06 -0.04 -0.02 -0.01 -0.03 0.02 3 6 -0.02 0.03 0.07 -0.09 -0.08 0.00 -0.03 -0.08 -0.01 4 1 -0.11 0.03 -0.14 0.42 -0.12 0.01 0.34 -0.10 0.05 5 1 -0.20 0.07 -0.03 -0.13 0.32 0.08 -0.06 0.16 0.04 6 1 0.17 -0.10 -0.04 -0.22 0.38 -0.10 -0.18 0.22 -0.03 7 6 0.01 -0.03 -0.02 -0.04 -0.02 0.00 0.12 0.04 0.00 8 6 -0.05 0.00 0.06 0.04 -0.01 -0.00 -0.12 -0.00 -0.01 9 1 -0.16 0.11 -0.21 0.09 -0.06 0.01 -0.36 0.26 -0.01 10 1 -0.24 0.21 -0.15 -0.01 -0.04 0.01 0.16 0.09 -0.03 11 1 0.35 -0.16 -0.09 -0.02 -0.03 -0.00 0.10 0.13 0.04 12 1 -0.30 -0.02 -0.07 -0.16 0.00 -0.03 0.49 0.01 0.07 13 1 0.51 0.01 -0.04 -0.16 0.01 0.02 0.42 -0.02 -0.05 14 1 -0.07 -0.31 -0.01 -0.13 -0.20 0.03 0.07 0.09 -0.04 15 1 -0.04 0.08 -0.05 -0.13 -0.10 -0.04 0.07 0.02 0.05 16 1 -0.03 0.11 -0.13 -0.12 0.53 -0.03 0.00 -0.09 0.03 16 17 18 A A A Frequencies -- 1072.5589 1120.6779 1217.6622 Red. masses -- 2.3400 2.0717 1.7776 Frc consts -- 1.5860 1.5330 1.5529 IR Inten -- 20.2858 8.8537 77.5379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.02 0.01 -0.10 -0.09 0.00 0.01 2 6 0.09 -0.05 -0.02 -0.00 -0.00 0.20 0.20 -0.03 -0.01 3 6 -0.08 0.02 0.01 -0.01 0.01 -0.10 -0.08 0.02 0.01 4 1 -0.14 0.03 -0.02 -0.01 0.03 0.28 -0.22 0.04 -0.00 5 1 -0.05 0.06 0.03 0.22 -0.07 0.03 0.04 0.13 0.08 6 1 -0.04 0.06 -0.04 -0.22 0.04 0.08 0.00 0.15 -0.11 7 6 0.17 -0.17 0.02 0.01 -0.03 -0.14 0.02 0.05 -0.02 8 6 -0.07 0.19 -0.02 -0.00 0.02 0.11 -0.03 -0.08 0.04 9 1 0.33 -0.27 0.03 0.04 -0.05 -0.23 -0.22 0.13 -0.06 10 1 -0.51 0.01 0.06 -0.37 0.23 -0.13 0.13 0.10 -0.09 11 1 -0.51 -0.00 -0.07 0.30 -0.26 -0.10 0.26 0.00 0.05 12 1 -0.01 -0.16 -0.01 -0.08 -0.20 0.05 -0.27 0.01 -0.00 13 1 -0.02 -0.17 0.03 0.04 0.18 0.02 -0.56 0.04 0.01 14 1 0.11 0.09 -0.07 -0.08 0.19 0.07 0.25 0.05 -0.21 15 1 0.11 0.13 0.05 0.03 -0.25 0.04 0.25 0.05 0.18 16 1 0.03 -0.11 -0.03 -0.00 0.07 0.28 0.02 -0.22 -0.01 19 20 21 A A A Frequencies -- 1254.0272 1284.6453 1328.1464 Red. masses -- 1.2696 1.5062 1.1421 Frc consts -- 1.1763 1.4645 1.1870 IR Inten -- 6.7053 131.2150 63.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.03 -0.06 -0.01 0.02 -0.08 -0.00 2 6 -0.05 0.04 -0.08 0.02 0.16 0.02 0.02 -0.01 0.00 3 6 0.02 -0.02 0.04 -0.03 -0.07 -0.00 -0.00 -0.01 -0.00 4 1 0.10 -0.04 -0.14 0.24 -0.08 0.04 -0.04 -0.00 0.02 5 1 -0.05 -0.01 -0.01 0.26 0.16 0.21 -0.06 0.06 -0.01 6 1 0.09 0.00 -0.04 0.19 0.11 -0.25 -0.06 0.05 0.02 7 6 0.01 -0.02 -0.04 -0.03 -0.09 0.01 0.06 0.01 0.00 8 6 0.00 0.02 0.09 0.02 0.01 -0.01 -0.02 -0.01 -0.00 9 1 0.02 -0.02 -0.15 0.00 0.02 0.02 -0.07 0.04 0.01 10 1 -0.22 0.16 -0.07 -0.04 -0.05 0.03 0.03 0.00 -0.01 11 1 0.18 -0.18 -0.05 -0.09 -0.01 -0.01 0.02 0.02 0.01 12 1 0.63 0.01 0.00 -0.11 0.33 -0.39 -0.19 0.04 -0.06 13 1 -0.56 0.09 0.07 0.10 0.40 0.29 -0.12 0.05 0.04 14 1 -0.01 -0.02 0.03 -0.03 -0.04 -0.00 -0.24 0.48 0.41 15 1 -0.11 0.03 -0.07 0.02 -0.02 0.01 -0.24 0.49 -0.38 16 1 0.01 -0.02 -0.15 0.08 -0.31 0.05 -0.06 0.09 0.03 22 23 24 A A A Frequencies -- 1339.7997 1366.9821 1419.0083 Red. masses -- 1.1134 1.4756 1.4937 Frc consts -- 1.1776 1.6246 1.7721 IR Inten -- 18.6394 40.7205 7.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.06 0.03 2 6 -0.03 0.02 0.00 -0.04 0.16 -0.00 0.09 0.08 -0.01 3 6 -0.08 0.01 0.01 0.06 -0.06 -0.01 0.02 -0.05 -0.03 4 1 0.20 -0.01 -0.05 0.15 -0.07 0.07 -0.23 0.01 0.40 5 1 0.47 -0.04 0.28 -0.28 0.08 -0.14 -0.12 0.47 0.05 6 1 0.42 -0.04 -0.36 -0.25 0.02 0.20 -0.02 0.01 -0.01 7 6 0.02 0.04 -0.01 0.09 0.00 -0.00 -0.14 -0.00 -0.01 8 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.03 0.03 0.00 9 1 -0.00 0.00 0.00 -0.11 0.11 -0.00 0.07 -0.02 -0.01 10 1 -0.00 0.01 -0.01 -0.08 0.04 -0.05 -0.03 -0.13 0.13 11 1 -0.00 0.02 0.01 -0.09 0.06 0.05 -0.01 -0.17 -0.11 12 1 -0.08 -0.28 0.29 -0.40 -0.26 0.20 0.29 -0.21 0.24 13 1 -0.03 -0.32 -0.23 -0.27 -0.28 -0.16 0.22 -0.22 -0.17 14 1 -0.06 0.01 0.06 -0.11 -0.19 0.00 0.15 0.19 -0.00 15 1 -0.06 0.01 -0.06 -0.13 -0.19 -0.00 -0.04 0.05 -0.04 16 1 -0.00 0.01 0.01 0.15 -0.33 -0.04 -0.05 -0.01 -0.22 25 26 27 A A A Frequencies -- 1425.9403 1437.8317 1447.0369 Red. masses -- 1.1540 1.2334 1.1071 Frc consts -- 1.3824 1.5023 1.3658 IR Inten -- 2.5759 3.0923 25.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 0.00 -0.00 -0.00 0.01 0.02 -0.02 2 6 0.04 0.05 -0.01 -0.02 0.03 -0.01 -0.04 -0.03 -0.05 3 6 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.03 4 1 -0.06 -0.03 -0.35 0.03 -0.01 0.05 -0.01 0.04 0.53 5 1 -0.03 -0.16 -0.04 -0.03 0.04 -0.00 -0.05 0.36 0.05 6 1 -0.14 0.29 -0.00 -0.00 -0.02 0.01 0.18 -0.36 0.01 7 6 -0.06 -0.00 0.01 0.03 -0.01 0.00 0.03 0.01 0.01 8 6 0.02 0.01 0.01 -0.12 0.06 -0.01 0.00 -0.01 0.01 9 1 0.00 0.02 -0.07 0.35 -0.44 0.04 -0.04 0.03 -0.08 10 1 0.00 -0.05 0.06 0.51 -0.10 0.21 0.00 0.08 -0.07 11 1 -0.06 -0.11 -0.06 0.51 -0.13 -0.18 -0.08 0.05 0.05 12 1 0.15 -0.09 0.11 -0.10 -0.01 -0.01 0.04 0.06 -0.04 13 1 0.05 -0.13 -0.09 -0.08 -0.02 0.00 -0.13 0.02 0.03 14 1 -0.23 -0.20 0.05 -0.05 -0.08 0.00 -0.19 -0.26 0.01 15 1 0.31 0.29 0.04 0.01 -0.01 0.01 0.20 0.20 0.04 16 1 -0.00 -0.01 0.59 0.02 -0.03 0.06 0.00 0.05 0.40 28 29 30 A A A Frequencies -- 1489.2921 1493.6734 1504.5579 Red. masses -- 1.2011 1.2106 1.0371 Frc consts -- 1.5696 1.5913 1.3832 IR Inten -- 29.0828 5.6643 22.3551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.00 -0.02 -0.07 0.00 -0.00 -0.01 -0.01 2 6 -0.05 0.06 0.00 0.05 0.06 -0.01 -0.00 0.00 -0.01 3 6 0.04 -0.03 0.00 -0.07 0.05 -0.01 -0.00 0.00 0.00 4 1 -0.13 -0.02 -0.05 0.62 -0.01 0.07 0.02 -0.00 0.02 5 1 0.01 0.07 0.02 -0.12 -0.30 -0.14 -0.01 0.01 -0.00 6 1 -0.02 0.15 -0.04 -0.06 -0.42 0.22 0.01 -0.03 0.01 7 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 8 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.00 -0.05 9 1 0.20 -0.24 0.01 -0.03 0.03 -0.05 -0.02 0.07 0.69 10 1 0.03 0.37 -0.32 0.02 -0.06 0.06 -0.46 -0.20 0.07 11 1 0.01 0.41 0.25 -0.04 -0.10 -0.06 0.45 0.18 0.03 12 1 -0.04 -0.04 0.01 -0.03 -0.02 0.01 0.04 -0.02 0.00 13 1 -0.01 -0.04 -0.01 -0.03 -0.02 -0.01 -0.04 0.01 -0.01 14 1 0.26 0.09 -0.12 0.21 0.12 -0.09 -0.01 -0.04 -0.01 15 1 0.24 0.07 0.10 0.20 0.12 0.07 0.07 0.05 0.02 16 1 -0.21 0.39 -0.02 -0.16 0.24 -0.01 -0.02 0.04 0.08 31 32 33 A A A Frequencies -- 1508.1821 2923.4257 2967.9523 Red. masses -- 1.2600 1.0754 1.0753 Frc consts -- 1.6886 5.4149 5.5809 IR Inten -- 8.1730 51.0969 42.8734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.10 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.05 0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 4 1 0.22 0.01 0.03 0.00 0.02 -0.00 -0.01 -0.05 0.00 5 1 -0.06 -0.10 -0.05 -0.02 -0.01 0.04 0.08 0.04 -0.14 6 1 -0.04 -0.15 0.08 -0.01 -0.01 -0.02 0.04 0.03 0.05 7 6 -0.08 -0.02 -0.00 -0.01 0.04 -0.07 0.01 -0.06 -0.05 8 6 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.23 -0.26 0.05 0.00 0.01 0.00 -0.00 -0.01 0.00 10 1 0.03 0.33 -0.29 -0.00 -0.01 -0.01 0.00 -0.03 -0.04 11 1 0.06 0.39 0.23 -0.00 0.02 -0.04 0.00 0.01 -0.00 12 1 0.18 -0.03 0.04 0.00 0.04 -0.01 -0.07 0.69 0.68 13 1 0.13 -0.03 -0.03 0.05 -0.55 0.82 -0.00 -0.01 -0.03 14 1 -0.24 -0.03 0.13 0.01 -0.01 0.02 -0.03 0.02 -0.04 15 1 -0.21 0.01 -0.11 0.02 -0.01 -0.03 -0.02 0.01 0.04 16 1 0.18 -0.37 0.03 -0.01 -0.00 0.00 0.02 0.01 -0.00 34 35 36 A A A Frequencies -- 2981.1316 2992.4661 3017.2032 Red. masses -- 1.0490 1.0488 1.0884 Frc consts -- 5.4926 5.5334 5.8379 IR Inten -- 65.0126 19.1018 11.1898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.03 -0.04 -0.01 -0.01 0.01 -0.08 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.04 0.01 -0.03 -0.02 -0.00 0.02 0.00 0.00 -0.00 4 1 0.02 0.22 -0.02 -0.01 -0.11 0.01 0.00 0.01 -0.00 5 1 -0.37 -0.19 0.67 0.20 0.10 -0.35 -0.01 -0.01 0.02 6 1 -0.17 -0.10 -0.23 0.06 0.04 0.08 -0.00 -0.00 -0.00 7 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 12 1 -0.01 0.09 0.09 0.01 -0.10 -0.10 -0.00 0.02 0.02 13 1 -0.00 0.01 -0.02 0.01 -0.03 0.06 -0.00 -0.00 0.01 14 1 -0.15 0.09 -0.22 -0.26 0.15 -0.38 0.46 -0.27 0.60 15 1 -0.17 0.11 0.28 -0.34 0.22 0.56 -0.31 0.20 0.46 16 1 0.12 0.05 -0.00 0.23 0.10 -0.01 -0.06 -0.02 -0.02 37 38 39 A A A Frequencies -- 3029.2184 3047.8611 3110.7736 Red. masses -- 1.0816 1.0373 1.1032 Frc consts -- 5.8476 5.6774 6.2899 IR Inten -- 12.1265 2.5414 4.5147 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 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.19 -0.09 0.29 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.56 0.33 0.64 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.04 0.03 -0.01 0.00 -0.01 -0.09 9 1 -0.00 0.00 -0.00 0.31 0.30 -0.02 -0.04 -0.04 -0.02 10 1 -0.00 0.00 0.00 0.07 -0.39 -0.47 -0.08 0.46 0.53 11 1 0.00 -0.00 0.00 0.06 -0.32 0.57 0.07 -0.36 0.59 12 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.03 0.03 13 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 0.03 14 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 16 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 3126.7764 3148.2474 3154.7178 Red. masses -- 1.1011 1.1007 1.1001 Frc consts -- 6.3424 6.4280 6.4505 IR Inten -- 1.4851 3.8429 3.5810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.09 -0.02 0.00 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 -0.02 -0.09 0.00 -0.00 -0.01 -0.00 4 1 -0.00 0.00 -0.00 0.08 0.95 -0.06 0.01 0.06 -0.00 5 1 0.00 0.00 -0.00 0.07 0.02 -0.14 0.00 -0.00 -0.01 6 1 0.00 0.00 0.00 0.14 0.08 0.18 0.01 0.00 0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.66 0.61 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.05 0.20 0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.03 0.12 -0.23 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.10 -0.07 0.16 15 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.08 -0.06 -0.15 16 1 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.87 0.39 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 -- 229.214124 515.338584 700.991169 X 0.999961 -0.008789 -0.000586 Y 0.008789 0.999961 -0.000046 Z 0.000586 0.000041 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37787 0.16807 0.12356 Rotational constants (GHZ): 7.87360 3.50205 2.57456 Zero-point vibrational energy 379005.2 (Joules/Mol) 90.58442 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.26 116.68 238.03 337.11 377.30 (Kelvin) 573.37 578.83 711.28 909.99 1094.68 1162.94 1346.70 1363.52 1422.07 1472.36 1543.17 1612.41 1751.94 1804.27 1848.32 1910.91 1927.67 1966.78 2041.64 2051.61 2068.72 2081.96 2142.76 2149.06 2164.72 2169.94 4206.16 4270.22 4289.18 4305.49 4341.08 4358.37 4385.19 4475.71 4498.73 4529.63 4538.94 Zero-point correction= 0.144355 (Hartree/Particle) Thermal correction to Energy= 0.151941 Thermal correction to Enthalpy= 0.152885 Thermal correction to Gibbs Free Energy= 0.112313 Sum of electronic and zero-point Energies= -196.785248 Sum of electronic and thermal Energies= -196.777663 Sum of electronic and thermal Enthalpies= -196.776719 Sum of electronic and thermal Free Energies= -196.817291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.344 25.631 85.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.918 Vibrational 93.567 19.669 20.773 Vibration 1 0.593 1.986 6.670 Vibration 2 0.600 1.962 3.864 Vibration 3 0.624 1.885 2.487 Vibration 4 0.654 1.788 1.846 Vibration 5 0.670 1.742 1.647 Vibration 6 0.765 1.473 0.968 Vibration 7 0.768 1.465 0.954 Vibration 8 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.218710D-51 -51.660132 -118.951850 Total V=0 0.547918D+15 14.738715 33.937146 Vib (Bot) 0.901297D-64 -64.045132 -147.469366 Vib (Bot) 1 0.105446D+02 1.023030 2.355613 Vib (Bot) 2 0.253900D+01 0.404663 0.931770 Vib (Bot) 3 0.121994D+01 0.086337 0.198799 Vib (Bot) 4 0.839021D+00 -0.076227 -0.175520 Vib (Bot) 5 0.739851D+00 -0.130856 -0.301307 Vib (Bot) 6 0.447740D+00 -0.348974 -0.803543 Vib (Bot) 7 0.442286D+00 -0.354297 -0.815798 Vib (Bot) 8 0.334109D+00 -0.476112 -1.096287 Vib (V=0) 0.225796D+03 2.353716 5.419630 Vib (V=0) 1 0.110564D+02 1.043615 2.403013 Vib (V=0) 2 0.308776D+01 0.489644 1.127447 Vib (V=0) 3 0.181843D+01 0.259695 0.597971 Vib (V=0) 4 0.147671D+01 0.169294 0.389814 Vib (V=0) 5 0.139296D+01 0.143939 0.331432 Vib (V=0) 6 0.117117D+01 0.068620 0.158004 Vib (V=0) 7 0.116755D+01 0.067274 0.154904 Vib (V=0) 8 0.110136D+01 0.041928 0.096542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.103008D+06 5.012869 11.542557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031091 0.000002326 -0.000028781 2 6 0.000024143 -0.000004640 0.000044281 3 6 0.000006482 0.000018865 -0.000017308 4 1 -0.000000320 -0.000000733 0.000003236 5 1 -0.000006014 -0.000008754 0.000004696 6 1 -0.000001594 -0.000003221 0.000000638 7 6 0.000003028 -0.000040276 -0.000018268 8 6 -0.000010423 0.000001279 0.000005846 9 1 -0.000003629 -0.000003621 -0.000005633 10 1 -0.000000245 0.000001214 0.000002018 11 1 -0.000001093 0.000003002 -0.000001399 12 1 -0.000007073 0.000015335 0.000003391 13 1 0.000001618 0.000014996 -0.000000657 14 1 0.000008030 0.000004821 0.000001054 15 1 -0.000001205 0.000005786 0.000000565 16 1 0.000019386 -0.000006378 0.000006323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044281 RMS 0.000013317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022019 RMS 0.000007053 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 --- 0.00007 0.00045 0.00220 0.00268 0.01981 Eigenvalues --- 0.02595 0.03408 0.04420 0.04536 0.04551 Eigenvalues --- 0.04591 0.04980 0.05276 0.08145 0.10001 Eigenvalues --- 0.10726 0.11898 0.12107 0.12389 0.12422 Eigenvalues --- 0.13931 0.14682 0.15267 0.16086 0.20012 Eigenvalues --- 0.20538 0.22469 0.29455 0.30396 0.31378 Eigenvalues --- 0.31554 0.32038 0.32189 0.32597 0.33566 Eigenvalues --- 0.33785 0.33946 0.34655 0.34724 0.35130 Eigenvalues --- 0.35234 0.37794 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04757132 RMS(Int)= 0.00099360 Iteration 2 RMS(Cart)= 0.00107029 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75728 0.00002 0.00000 0.00063 0.00063 2.75792 R2 2.07822 -0.00001 0.00000 -0.00100 -0.00100 2.07721 R3 2.08030 0.00001 0.00000 0.00071 0.00071 2.08101 R4 2.05362 0.00001 0.00000 0.00007 0.00007 2.05369 R5 2.76457 -0.00001 0.00000 -0.00052 -0.00052 2.76405 R6 2.76277 0.00001 0.00000 -0.00014 -0.00014 2.76263 R7 2.05498 0.00000 0.00000 0.00028 0.00028 2.05526 R8 2.08279 0.00000 0.00000 0.00287 0.00287 2.08567 R9 2.07471 -0.00000 0.00000 -0.00283 -0.00283 2.07189 R10 2.87604 0.00001 0.00000 0.00061 0.00061 2.87665 R11 2.08539 -0.00001 0.00000 -0.00331 -0.00331 2.08208 R12 2.09518 0.00001 0.00000 0.00333 0.00333 2.09851 R13 2.05848 -0.00000 0.00000 -0.00002 -0.00002 2.05846 R14 2.06174 -0.00000 0.00000 -0.00031 -0.00031 2.06143 R15 2.06250 -0.00000 0.00000 0.00019 0.00019 2.06269 A1 1.90247 0.00001 0.00000 0.00377 0.00377 1.90624 A2 1.89428 0.00000 0.00000 -0.00297 -0.00298 1.89130 A3 1.99599 -0.00002 0.00000 -0.00089 -0.00090 1.99509 A4 1.79955 0.00000 0.00000 0.00115 0.00115 1.80070 A5 1.93461 0.00000 0.00000 0.00258 0.00258 1.93719 A6 1.92628 0.00001 0.00000 -0.00349 -0.00350 1.92279 A7 2.08433 -0.00001 0.00000 0.00037 0.00037 2.08470 A8 2.11538 -0.00001 0.00000 -0.00027 -0.00027 2.11511 A9 2.08347 0.00002 0.00000 -0.00011 -0.00011 2.08336 A10 1.99788 0.00000 0.00000 -0.00049 -0.00059 1.99729 A11 1.87473 -0.00001 0.00000 -0.01446 -0.01450 1.86023 A12 1.91505 0.00000 0.00000 0.01378 0.01375 1.92880 A13 1.91537 -0.00000 0.00000 -0.00949 -0.00959 1.90578 A14 1.93973 0.00000 0.00000 0.00767 0.00758 1.94731 A15 1.81061 0.00000 0.00000 0.00226 0.00232 1.81293 A16 2.09739 0.00001 0.00000 -0.00024 -0.00035 2.09704 A17 1.85469 0.00000 0.00000 0.01506 0.01501 1.86971 A18 1.80775 -0.00001 0.00000 -0.01642 -0.01648 1.79127 A19 1.96436 -0.00001 0.00000 0.00445 0.00436 1.96873 A20 1.94946 -0.00000 0.00000 -0.00576 -0.00586 1.94360 A21 1.75311 0.00000 0.00000 0.00235 0.00244 1.75556 A22 1.90882 0.00001 0.00000 -0.00007 -0.00007 1.90875 A23 1.95669 -0.00000 0.00000 0.00202 0.00202 1.95872 A24 1.94945 0.00000 0.00000 -0.00259 -0.00259 1.94686 A25 1.87557 -0.00000 0.00000 0.00013 0.00013 1.87570 A26 1.87586 -0.00000 0.00000 0.00030 0.00030 1.87616 A27 1.89427 -0.00000 0.00000 0.00024 0.00024 1.89450 D1 2.18238 -0.00000 0.00000 0.01174 0.01174 2.19411 D2 -0.96271 -0.00000 0.00000 0.00939 0.00939 -0.95332 D3 -2.15271 0.00000 0.00000 0.01346 0.01345 -2.13925 D4 0.98539 0.00000 0.00000 0.01111 0.01111 0.99650 D5 0.00618 0.00000 0.00000 0.00600 0.00601 0.01219 D6 -3.13891 0.00000 0.00000 0.00366 0.00366 -3.13525 D7 3.07469 -0.00000 0.00000 -0.04780 -0.04781 3.02688 D8 -1.07709 -0.00001 0.00000 -0.07088 -0.07081 -1.14790 D9 0.88016 -0.00000 0.00000 -0.06900 -0.06906 0.81110 D10 -0.06347 0.00000 0.00000 -0.04549 -0.04550 -0.10897 D11 2.06794 -0.00001 0.00000 -0.06857 -0.06851 1.99943 D12 -2.25800 -0.00000 0.00000 -0.06669 -0.06675 -2.32475 D13 0.07951 0.00000 0.00000 0.05380 0.05380 0.13331 D14 2.33406 0.00001 0.00000 0.07486 0.07492 2.40898 D15 -2.11038 0.00000 0.00000 0.07634 0.07627 -2.03411 D16 -3.06558 -0.00000 0.00000 0.05146 0.05146 -3.01412 D17 -0.81103 0.00000 0.00000 0.07251 0.07258 -0.73846 D18 1.02772 0.00000 0.00000 0.07400 0.07393 1.10165 D19 -3.12322 0.00000 0.00000 0.01063 0.01062 -3.11260 D20 -1.04477 0.00000 0.00000 0.01202 0.01201 -1.03275 D21 1.08566 0.00000 0.00000 0.01190 0.01190 1.09756 D22 0.95537 -0.00001 0.00000 -0.01619 -0.01619 0.93918 D23 3.03382 -0.00001 0.00000 -0.01479 -0.01480 3.01902 D24 -1.11893 -0.00001 0.00000 -0.01491 -0.01491 -1.13385 D25 -1.00143 -0.00000 0.00000 -0.01824 -0.01822 -1.01966 D26 1.07702 -0.00000 0.00000 -0.01684 -0.01683 1.06019 D27 -3.07574 -0.00000 0.00000 -0.01696 -0.01695 -3.09268 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.128210 0.001800 NO RMS Displacement 0.047567 0.001200 NO Predicted change in Energy=-1.808160D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4627 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4619 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0876 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1037 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5223 -DE/DX = 0.0 ! ! R11 R(7,12) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1105 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0909 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.2195 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.3636 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.3102 -DE/DX = 0.0 ! ! A4 A(14,1,15) 103.1728 -DE/DX = 0.0 ! ! A5 A(14,1,16) 110.9927 -DE/DX = 0.0 ! ! A6 A(15,1,16) 110.1676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4445 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1867 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3679 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4361 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.5834 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.5121 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.1931 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.5724 -DE/DX = 0.0 ! ! A15 A(5,3,6) 103.873 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.1516 -DE/DX = 0.0 ! ! A17 A(2,7,12) 107.1263 -DE/DX = 0.0 ! ! A18 A(2,7,13) 102.6322 -DE/DX = 0.0 ! ! A19 A(8,7,12) 112.7997 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.36 -DE/DX = 0.0 ! ! A21 A(12,7,13) 100.5859 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3635 -DE/DX = 0.0 ! ! A23 A(7,8,10) 112.2262 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.5466 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.4697 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.4963 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.5471 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 125.7135 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -54.6214 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -122.5701 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 57.095 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 0.6984 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -179.6364 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 173.4276 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.7697 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 46.4727 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -6.2437 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 114.559 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -133.1986 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 7.6383 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 138.0242 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) -116.5456 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -172.6963 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) -42.3104 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) 63.1197 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -178.3389 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -59.1725 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 62.8856 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 53.8109 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 172.9774 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -64.9645 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -58.4222 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 60.7443 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -177.1976 -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 0.648966D+00 0.164951D+01 0.550216D+01 x 0.648833D+00 0.164917D+01 0.550103D+01 y -0.127166D-01 -0.323224D-01 -0.107816D+00 z 0.334625D-02 0.850531D-02 0.283706D-01 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 0.571956D+02 0.847551D+01 0.943028D+01 aniso 0.201008D+02 0.297864D+01 0.331418D+01 xx 0.674346D+02 0.999278D+01 0.111185D+02 yx -0.152883D+01 -0.226550D+00 -0.252071D+00 yy 0.447574D+02 0.663237D+01 0.737950D+01 zx -0.353434D-01 -0.523735D-02 -0.582734D-02 zy -0.389779D+00 -0.577592D-01 -0.642658D-01 zz 0.593947D+02 0.880138D+01 0.979286D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04609039 0.07008030 0.03814901 6 -2.80297096 0.03717156 0.07195533 6 -4.13002244 -0.09492813 2.49359627 1 -6.17705113 0.01400989 2.34952538 1 -3.58328416 -1.88504465 3.40715688 1 -3.39188190 1.35871479 3.77675659 6 -4.26442978 0.14207532 -2.27027343 6 -2.92364822 0.09133715 -4.81415714 1 -4.31770472 0.22010491 -6.32325812 1 -1.62235753 1.67489183 -5.03722385 1 -1.87437389 -1.66304366 -5.08812758 1 -5.73139710 -1.33140512 -2.10993073 1 -5.43222546 1.86690871 -2.04449649 1 0.63429285 -1.47435731 -1.17461066 1 0.58250872 1.77589202 -0.97314142 1 0.82501110 -0.02139925 1.89560943 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.648966D+00 0.164951D+01 0.550216D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.648966D+00 0.164951D+01 0.550216D+01 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 0.571956D+02 0.847551D+01 0.943028D+01 aniso 0.201008D+02 0.297864D+01 0.331418D+01 xx 0.594046D+02 0.880286D+01 0.979450D+01 yx 0.967284D-01 0.143337D-01 0.159484D-01 yy 0.446968D+02 0.662338D+01 0.736950D+01 zx 0.481351D-01 0.713288D-02 0.793640D-02 zy -0.108653D+01 -0.161007D+00 -0.179144D+00 zz 0.674853D+02 0.100003D+02 0.111268D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\25- Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C5H11(+1) UW-Bootcamp tert-butylcation\\1,1\C,0.02077 11735,0.0361997735,0.0252157534\C,0.0302379478,-0.0099931476,1.4835456 22\C,1.3062003542,-0.1186685575,2.1908847098\H,1.2251012808,-0.0806621 991,3.2746397568\H,1.7726756384,-1.0694294945,1.8855531179\H,2.0022363 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READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 34 minutes 57.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 55.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:10:24 2021.