Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273162/Gau-423739.inp" -scrdir="/scratch/webmo-1704971/273162/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 423740. 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 22-Aug-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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) isoamyl tertiary carbocation -------------------------------------- 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 1.47213 B2 1.45662 B3 1.08679 B4 1.1066 B5 1.10758 B6 1.46739 B7 1.52463 B8 1.08959 B9 1.09003 B10 1.09196 B11 1.10643 B12 1.10375 B13 1.11318 B14 1.11044 B15 1.09377 A1 118.38528 A2 115.47204 A3 109.08728 A4 107.0071 A5 119.03156 A6 119.89323 A7 109.1054 A8 111.96403 A9 111.82492 A10 111.30629 A11 111.88294 A12 107.62672 A13 110.86725 A14 113.33824 D1 -175.32042 D2 -48.80982 D3 61.54348 D4 179.83559 D5 178.65495 D6 -179.44654 D7 -60.80009 D8 61.67018 D9 56.90384 D10 -55.05477 D11 113.08135 D12 -133.09583 D13 -7.48907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 estimate D2E/DX2 ! ! R2 R(1,14) 1.1132 estimate D2E/DX2 ! ! R3 R(1,15) 1.1104 estimate D2E/DX2 ! ! R4 R(1,16) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.4566 estimate D2E/DX2 ! ! R6 R(2,7) 1.4674 estimate D2E/DX2 ! ! R7 R(3,4) 1.0868 estimate D2E/DX2 ! ! R8 R(3,5) 1.1066 estimate D2E/DX2 ! ! R9 R(3,6) 1.1076 estimate D2E/DX2 ! ! R10 R(7,8) 1.5246 estimate D2E/DX2 ! ! R11 R(7,12) 1.1064 estimate D2E/DX2 ! ! R12 R(7,13) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.0896 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(8,11) 1.092 estimate D2E/DX2 ! ! A1 A(2,1,14) 107.6267 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.8672 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.3382 estimate D2E/DX2 ! ! A4 A(14,1,15) 104.586 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.9715 estimate D2E/DX2 ! ! A6 A(15,1,16) 111.0023 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3853 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.0316 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.5829 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.472 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.0873 estimate D2E/DX2 ! ! A12 A(2,3,6) 107.0071 estimate D2E/DX2 ! ! A13 A(4,3,5) 111.5289 estimate D2E/DX2 ! ! A14 A(4,3,6) 110.2503 estimate D2E/DX2 ! ! A15 A(5,3,6) 102.6307 estimate D2E/DX2 ! ! A16 A(2,7,8) 119.8932 estimate D2E/DX2 ! ! A17 A(2,7,12) 105.4541 estimate D2E/DX2 ! ! A18 A(2,7,13) 105.5846 estimate D2E/DX2 ! ! A19 A(8,7,12) 111.3063 estimate D2E/DX2 ! ! A20 A(8,7,13) 111.8829 estimate D2E/DX2 ! ! A21 A(12,7,13) 100.8274 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.1054 estimate D2E/DX2 ! ! A23 A(7,8,10) 111.964 estimate D2E/DX2 ! ! A24 A(7,8,11) 111.8249 estimate D2E/DX2 ! ! A25 A(9,8,10) 107.3193 estimate D2E/DX2 ! ! A26 A(9,8,11) 107.5792 estimate D2E/DX2 ! ! A27 A(10,8,11) 108.854 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 113.0813 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -67.0831 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -133.0958 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 46.7398 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -7.4891 estimate D2E/DX2 ! ! D6 D(16,1,2,7) 172.3465 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -175.3204 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -48.8098 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 61.5435 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 4.8502 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 131.3608 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -118.2859 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 178.6549 estimate D2E/DX2 ! ! D14 D(1,2,7,12) -54.9203 estimate D2E/DX2 ! ! D15 D(1,2,7,13) 51.3068 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -1.5167 estimate D2E/DX2 ! ! D17 D(3,2,7,12) 124.908 estimate D2E/DX2 ! ! D18 D(3,2,7,13) -128.8649 estimate D2E/DX2 ! ! D19 D(2,7,8,9) -179.4465 estimate D2E/DX2 ! ! D20 D(2,7,8,10) -60.8001 estimate D2E/DX2 ! ! D21 D(2,7,8,11) 61.6702 estimate D2E/DX2 ! ! D22 D(12,7,8,9) 56.9038 estimate D2E/DX2 ! ! D23 D(12,7,8,10) 175.5503 estimate D2E/DX2 ! ! D24 D(12,7,8,11) -61.9794 estimate D2E/DX2 ! ! D25 D(13,7,8,9) -55.0548 estimate D2E/DX2 ! ! D26 D(13,7,8,10) 63.5917 estimate D2E/DX2 ! ! D27 D(13,7,8,11) -173.9381 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 1.472127 3 6 0 1.281495 0.000000 2.164603 4 1 0 1.227815 -0.080045 3.247114 5 1 0 1.927259 -0.786963 1.730739 6 1 0 1.806423 0.931178 1.874615 7 6 0 -1.283011 0.003682 2.184239 8 6 0 -1.306205 -0.027279 3.708382 9 1 0 -2.341071 -0.029465 4.049333 10 1 0 -0.831913 -0.924921 4.105196 11 1 0 -0.818716 0.849476 4.139701 12 1 0 -1.835717 0.877984 1.791434 13 1 0 -1.867210 -0.824456 1.747013 14 1 0 -0.415918 -0.975986 -0.337086 15 1 0 -0.708913 0.757672 -0.395543 16 1 0 0.995717 0.130895 -0.433307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472127 0.000000 3 C 2.515499 1.456623 0.000000 4 H 3.472417 2.159748 1.086792 0.000000 5 H 2.707231 2.097742 1.106599 1.813380 0.000000 6 H 2.764857 2.071775 1.107581 1.800309 1.728384 7 C 2.533186 1.467390 2.564584 2.727812 3.337157 8 C 3.931795 2.589932 3.013334 2.576200 3.865680 9 H 4.677454 3.481878 4.083633 3.658286 4.916129 10 H 4.289545 2.912149 3.014610 2.385917 3.642816 11 H 4.304536 2.916823 3.005579 2.418473 4.002676 12 H 2.711079 2.059774 3.259926 3.524493 4.115304 13 H 2.686681 2.059554 3.281532 3.519038 3.794690 14 H 1.113178 2.097329 3.176824 4.043644 3.130833 15 H 1.110441 2.136543 3.330187 4.209707 3.722416 16 H 1.093773 2.153896 2.616858 3.693760 2.528505 6 7 8 9 10 6 H 0.000000 7 C 3.240481 0.000000 8 C 3.737619 1.524634 0.000000 9 H 4.780580 2.144567 1.089587 0.000000 10 H 3.921915 2.180796 1.090035 1.755710 0.000000 11 H 3.468234 2.180544 1.091963 1.760190 1.774782 12 H 3.643478 1.106429 2.185080 2.485348 3.100256 13 H 4.073587 1.103751 2.190248 2.481377 2.577394 14 H 3.669836 2.840542 4.249525 4.882908 4.462010 15 H 3.392733 2.748339 4.220794 4.800047 4.806548 16 H 2.573752 3.472799 4.741039 5.590522 5.005296 11 12 13 14 15 11 H 0.000000 12 H 2.559192 0.000000 13 H 3.102636 1.703311 0.000000 14 H 4.851411 3.159689 2.544146 0.000000 15 H 4.537503 2.463134 2.904364 1.759214 0.000000 16 H 4.972015 3.677585 3.723284 1.796429 1.816601 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 1.794851 -0.728588 0.002045 2 6 0 0.517951 0.003985 -0.002681 3 6 0 0.554998 1.460133 0.000771 4 1 0 -0.411065 1.952081 0.077102 5 1 0 1.248741 1.802593 0.791975 6 1 0 1.072387 1.773232 -0.927138 7 6 0 -0.738149 -0.754506 -0.014330 8 6 0 -2.071863 -0.016236 0.011634 9 1 0 -2.882574 -0.744203 0.008143 10 1 0 -2.184517 0.590611 0.910089 11 1 0 -2.199027 0.623210 -0.864335 12 1 0 -0.668110 -1.427426 -0.889806 13 1 0 -0.653744 -1.480667 0.812612 14 1 0 1.875399 -1.259283 0.977258 15 1 0 1.788953 -1.538624 -0.757484 16 1 0 2.666830 -0.080249 -0.123047 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8064287 3.4729723 2.5520973 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 183.6934990456 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 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) = -196.926296689 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0054 ********************************************************************** 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 -- -10.48911 -10.38568 -10.38196 -10.38152 -10.33237 Alpha occ. eigenvalues -- -1.06312 -0.95170 -0.92356 -0.84000 -0.74491 Alpha occ. eigenvalues -- -0.68445 -0.67591 -0.65389 -0.61877 -0.60019 Alpha occ. eigenvalues -- -0.59061 -0.58574 -0.55888 -0.54134 -0.53772 Alpha virt. eigenvalues -- -0.31771 -0.15934 -0.12050 -0.11656 -0.10863 Alpha virt. eigenvalues -- -0.09480 -0.09225 -0.08329 -0.08079 -0.06899 Alpha virt. eigenvalues -- -0.06193 -0.05478 -0.05098 -0.04016 -0.03192 Alpha virt. eigenvalues -- -0.02235 -0.01741 -0.00628 0.00122 0.00535 Alpha virt. eigenvalues -- 0.01129 0.02035 0.04387 0.04637 0.04942 Alpha virt. eigenvalues -- 0.05565 0.06852 0.07060 0.07912 0.08690 Alpha virt. eigenvalues -- 0.09826 0.11190 0.11748 0.12905 0.15158 Alpha virt. eigenvalues -- 0.15624 0.20830 0.23621 0.25213 0.26643 Alpha virt. eigenvalues -- 0.27963 0.28843 0.30737 0.31031 0.31701 Alpha virt. eigenvalues -- 0.33650 0.34845 0.36645 0.38092 0.38845 Alpha virt. eigenvalues -- 0.39432 0.40494 0.41570 0.42636 0.43065 Alpha virt. eigenvalues -- 0.43683 0.45771 0.46439 0.46811 0.50208 Alpha virt. eigenvalues -- 0.51141 0.53697 0.54365 0.54939 0.58467 Alpha virt. eigenvalues -- 0.63614 0.64570 0.68244 0.69464 0.73797 Alpha virt. eigenvalues -- 0.75163 0.77642 0.79749 0.81240 0.83671 Alpha virt. eigenvalues -- 0.85059 0.89447 0.94140 0.97258 0.98229 Alpha virt. eigenvalues -- 0.99679 1.03103 1.06999 1.08265 1.10517 Alpha virt. eigenvalues -- 1.11716 1.13378 1.15091 1.17633 1.24910 Alpha virt. eigenvalues -- 1.27192 1.27719 1.30894 1.35896 1.46285 Alpha virt. eigenvalues -- 1.49233 1.52473 1.55158 1.55836 1.58167 Alpha virt. eigenvalues -- 1.61239 1.70763 1.70971 1.75913 1.77592 Alpha virt. eigenvalues -- 1.83798 1.86167 1.94021 1.96105 1.97700 Alpha virt. eigenvalues -- 1.99532 2.01735 2.04585 2.07860 2.11043 Alpha virt. eigenvalues -- 2.12374 2.12605 2.14961 2.15877 2.18806 Alpha virt. eigenvalues -- 2.20329 2.24172 2.27399 2.29194 2.31562 Alpha virt. eigenvalues -- 2.43727 2.45792 2.47074 2.48260 2.52399 Alpha virt. eigenvalues -- 2.56753 2.58902 2.60272 2.64526 2.65848 Alpha virt. eigenvalues -- 2.70325 2.70494 2.80672 2.87141 2.89520 Alpha virt. eigenvalues -- 2.95682 2.98461 3.02346 3.05611 3.07339 Alpha virt. eigenvalues -- 3.11703 3.12663 3.14137 3.21480 3.23263 Alpha virt. eigenvalues -- 3.24579 3.26792 3.30516 3.31687 3.35141 Alpha virt. eigenvalues -- 3.35424 3.36682 3.39360 3.40508 3.45158 Alpha virt. eigenvalues -- 3.45652 3.57018 3.59665 3.69010 3.75125 Alpha virt. eigenvalues -- 3.83497 3.95328 3.95895 4.01226 4.05346 Alpha virt. eigenvalues -- 4.07302 4.08103 4.09562 4.29221 4.47424 Alpha virt. eigenvalues -- 4.52083 23.48176 23.70852 23.77239 23.87001 Alpha virt. eigenvalues -- 23.93471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.613436 0.116239 -0.201508 0.010144 -0.006854 -0.018932 2 C 0.116239 4.770932 0.310568 -0.052421 -0.001067 0.018922 3 C -0.201508 0.310568 5.625844 0.420724 0.350658 0.343586 4 H 0.010144 -0.052421 0.420724 0.469016 -0.016714 -0.015161 5 H -0.006854 -0.001067 0.350658 -0.016714 0.456955 -0.013947 6 H -0.018932 0.018922 0.343586 -0.015161 -0.013947 0.449801 7 C -0.142533 0.021673 -0.011923 -0.003538 0.011298 0.004451 8 C -0.048968 0.146180 -0.138496 0.004381 0.002105 0.003364 9 H -0.003338 0.007061 0.010760 0.000159 -0.000016 -0.000019 10 H 0.005713 0.011830 -0.021622 0.000913 -0.000105 0.000144 11 H 0.005943 -0.001219 -0.009071 -0.000574 0.000146 -0.000152 12 H -0.009764 -0.013014 -0.001889 0.000164 0.000061 -0.000658 13 H 0.002060 -0.022242 0.009763 -0.000025 -0.000454 0.000110 14 H 0.358111 0.040150 0.006346 -0.000227 -0.001332 0.000804 15 H 0.382958 -0.003862 0.008568 -0.000193 0.000690 -0.000995 16 H 0.381947 -0.041029 -0.009600 0.000336 0.000325 0.000375 7 8 9 10 11 12 1 C -0.142533 -0.048968 -0.003338 0.005713 0.005943 -0.009764 2 C 0.021673 0.146180 0.007061 0.011830 -0.001219 -0.013014 3 C -0.011923 -0.138496 0.010760 -0.021622 -0.009071 -0.001889 4 H -0.003538 0.004381 0.000159 0.000913 -0.000574 0.000164 5 H 0.011298 0.002105 -0.000016 -0.000105 0.000146 0.000061 6 H 0.004451 0.003364 -0.000019 0.000144 -0.000152 -0.000658 7 C 5.793419 -0.005129 -0.005557 -0.060787 -0.047297 0.365514 8 C -0.005129 5.279622 0.374098 0.436404 0.423695 -0.016446 9 H -0.005557 0.374098 0.492047 -0.018603 -0.018301 -0.004372 10 H -0.060787 0.436404 -0.018603 0.519125 -0.031971 0.005856 11 H -0.047297 0.423695 -0.018301 -0.031971 0.520443 -0.004820 12 H 0.365514 -0.016446 -0.004372 0.005856 -0.004820 0.494770 13 H 0.366561 -0.029017 -0.004635 -0.004387 0.005859 -0.020552 14 H -0.053380 0.002050 -0.000015 0.000098 -0.000022 0.001578 15 H -0.031529 0.003915 -0.000027 -0.000005 0.000060 0.000551 16 H 0.042615 -0.000987 0.000007 -0.000009 0.000006 -0.000349 13 14 15 16 1 C 0.002060 0.358111 0.382958 0.381947 2 C -0.022242 0.040150 -0.003862 -0.041029 3 C 0.009763 0.006346 0.008568 -0.009600 4 H -0.000025 -0.000227 -0.000193 0.000336 5 H -0.000454 -0.001332 0.000690 0.000325 6 H 0.000110 0.000804 -0.000995 0.000375 7 C 0.366561 -0.053380 -0.031529 0.042615 8 C -0.029017 0.002050 0.003915 -0.000987 9 H -0.004635 -0.000015 -0.000027 0.000007 10 H -0.004387 0.000098 -0.000005 -0.000009 11 H 0.005859 -0.000022 0.000060 0.000006 12 H -0.020552 0.001578 0.000551 -0.000349 13 H 0.495919 -0.001232 0.001431 0.000082 14 H -0.001232 0.454171 -0.017340 -0.013573 15 H 0.001431 -0.017340 0.468715 -0.016922 16 H 0.000082 -0.013573 -0.016922 0.477013 Mulliken charges: 1 1 C -0.444656 2 C 0.691299 3 C -0.692707 4 H 0.183015 5 H 0.218251 6 H 0.228305 7 C -0.243858 8 C -0.436772 9 H 0.170750 10 H 0.157408 11 H 0.157274 12 H 0.203370 13 H 0.200760 14 H 0.223813 15 H 0.203983 16 H 0.179763 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162904 2 C 0.691299 3 C -0.063135 7 C 0.160273 8 C 0.048659 Electronic spatial extent (au): = 527.4863 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9057 Y= -0.1758 Z= -0.0003 Tot= 1.9138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8153 YY= -23.4010 ZZ= -29.0589 XY= 0.6221 XZ= 0.1454 YZ= -0.1841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6097 YY= 1.0241 ZZ= -4.6338 XY= 0.6221 XZ= 0.1454 YZ= -0.1841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2200 YYY= 2.5061 ZZZ= 0.1126 XYY= 4.8145 XXY= -2.7550 XXZ= 0.4442 XZZ= 2.3282 YZZ= -0.8347 YYZ= -0.3963 XYZ= -0.4039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.8829 YYYY= -185.2648 ZZZZ= -52.9871 XXXY= 2.6377 XXXZ= 0.3290 YYYX= 3.2093 YYYZ= 0.5844 ZZZX= 0.9285 ZZZY= -1.2478 XXYY= -91.6993 XXZZ= -76.7056 YYZZ= -34.6830 XXYZ= -0.4217 YYXZ= -0.2749 ZZXY= -0.5647 N-N= 1.836934990456D+02 E-N=-8.140001720924D+02 KE= 1.958718390385D+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 -0.005295413 0.000282768 -0.005122088 2 6 -0.000196221 0.000942369 -0.000700615 3 6 0.003040033 -0.001898126 -0.001180836 4 1 0.000301177 0.000025505 -0.001682133 5 1 -0.002112978 0.003027186 0.001863983 6 1 -0.001199183 -0.001705871 0.000923600 7 6 -0.000520720 0.001466806 -0.000084135 8 6 0.000060921 0.000432100 -0.000002481 9 1 0.000041180 0.000294674 0.000013431 10 1 0.000331489 -0.000405624 0.000083857 11 1 -0.000456838 -0.000669606 -0.000265334 12 1 0.000865704 -0.000819054 0.000263892 13 1 -0.000259837 -0.000121801 0.000041409 14 1 0.003460504 0.006292862 0.001863236 15 1 0.006054310 -0.006666727 0.003006794 16 1 -0.004114127 -0.000477461 0.000977418 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666727 RMS 0.002344441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009484886 RMS 0.001676595 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 --- 0.00440 0.01135 0.01197 0.01226 0.01340 Eigenvalues --- 0.03406 0.05127 0.05377 0.05769 0.06945 Eigenvalues --- 0.07048 0.07920 0.08197 0.10976 0.13732 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21837 Eigenvalues --- 0.25000 0.25000 0.29925 0.32266 0.32553 Eigenvalues --- 0.32858 0.32963 0.32981 0.33271 0.34380 Eigenvalues --- 0.34587 0.34809 0.34860 0.35186 0.35487 Eigenvalues --- 0.36054 0.37390 RFO step: Lambda=-6.84059296D-04 EMin= 4.40092012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01601503 RMS(Int)= 0.00016215 Iteration 2 RMS(Cart)= 0.00018964 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78192 -0.00073 0.00000 -0.00204 -0.00204 2.77988 R2 2.10360 -0.00737 0.00000 -0.02281 -0.02281 2.08079 R3 2.09843 -0.00948 0.00000 -0.02908 -0.02908 2.06935 R4 2.06693 -0.00419 0.00000 -0.01216 -0.01216 2.05477 R5 2.75262 -0.00001 0.00000 -0.00003 -0.00003 2.75259 R6 2.77297 -0.00003 0.00000 -0.00008 -0.00008 2.77288 R7 2.05374 -0.00169 0.00000 -0.00480 -0.00480 2.04894 R8 2.09117 -0.00412 0.00000 -0.01246 -0.01246 2.07871 R9 2.09302 -0.00224 0.00000 -0.00682 -0.00682 2.08621 R10 2.88114 -0.00016 0.00000 -0.00054 -0.00054 2.88060 R11 2.09085 -0.00117 0.00000 -0.00355 -0.00355 2.08730 R12 2.08579 0.00021 0.00000 0.00064 0.00064 2.08642 R13 2.05902 -0.00004 0.00000 -0.00010 -0.00010 2.05892 R14 2.05987 0.00051 0.00000 0.00146 0.00146 2.06133 R15 2.06351 -0.00085 0.00000 -0.00244 -0.00244 2.06107 A1 1.87844 0.00030 0.00000 0.00147 0.00147 1.87991 A2 1.93500 0.00040 0.00000 0.00320 0.00320 1.93819 A3 1.97813 0.00079 0.00000 0.00458 0.00458 1.98270 A4 1.82537 -0.00016 0.00000 -0.00026 -0.00026 1.82511 A5 1.90191 -0.00080 0.00000 -0.00636 -0.00636 1.89555 A6 1.93736 -0.00060 0.00000 -0.00313 -0.00314 1.93421 A7 2.06621 0.00005 0.00000 0.00019 0.00018 2.06639 A8 2.07749 0.00004 0.00000 0.00018 0.00017 2.07766 A9 2.13948 -0.00009 0.00000 -0.00035 -0.00036 2.13912 A10 2.01537 0.00011 0.00000 0.00031 0.00031 2.01567 A11 1.90393 0.00058 0.00000 0.00423 0.00422 1.90816 A12 1.86763 -0.00006 0.00000 -0.00068 -0.00068 1.86694 A13 1.94655 -0.00037 0.00000 -0.00189 -0.00189 1.94465 A14 1.92423 -0.00023 0.00000 -0.00256 -0.00256 1.92167 A15 1.79124 -0.00003 0.00000 0.00068 0.00068 1.79192 A16 2.09253 0.00003 0.00000 0.00001 0.00001 2.09254 A17 1.84052 -0.00035 0.00000 -0.00272 -0.00272 1.83780 A18 1.84280 0.00025 0.00000 0.00174 0.00174 1.84454 A19 1.94266 0.00035 0.00000 0.00257 0.00257 1.94524 A20 1.95273 -0.00032 0.00000 -0.00215 -0.00215 1.95058 A21 1.75977 0.00003 0.00000 0.00060 0.00061 1.76038 A22 1.90425 0.00004 0.00000 0.00036 0.00036 1.90461 A23 1.95414 -0.00014 0.00000 -0.00052 -0.00052 1.95362 A24 1.95171 0.00009 0.00000 0.00006 0.00006 1.95178 A25 1.87308 0.00016 0.00000 0.00193 0.00193 1.87500 A26 1.87761 -0.00015 0.00000 -0.00173 -0.00173 1.87588 A27 1.89986 0.00001 0.00000 -0.00008 -0.00008 1.89978 D1 1.97364 -0.00052 0.00000 -0.03177 -0.03177 1.94187 D2 -1.17082 -0.00041 0.00000 -0.02281 -0.02282 -1.19364 D3 -2.32296 -0.00035 0.00000 -0.02960 -0.02960 -2.35256 D4 0.81576 -0.00023 0.00000 -0.02065 -0.02065 0.79511 D5 -0.13071 -0.00021 0.00000 -0.02765 -0.02765 -0.15836 D6 3.00801 -0.00010 0.00000 -0.01870 -0.01870 2.98932 D7 -3.05992 0.00011 0.00000 0.01498 0.01498 -3.04494 D8 -0.85189 0.00019 0.00000 0.01625 0.01625 -0.83564 D9 1.07414 0.00039 0.00000 0.01862 0.01862 1.09276 D10 0.08465 -0.00001 0.00000 0.00569 0.00569 0.09035 D11 2.29268 0.00007 0.00000 0.00696 0.00696 2.29964 D12 -2.06448 0.00027 0.00000 0.00934 0.00934 -2.05514 D13 3.11812 -0.00038 0.00000 -0.02100 -0.02100 3.09712 D14 -0.95854 -0.00019 0.00000 -0.01993 -0.01993 -0.97847 D15 0.89547 -0.00020 0.00000 -0.01963 -0.01963 0.87584 D16 -0.02647 -0.00026 0.00000 -0.01165 -0.01165 -0.03812 D17 2.18006 -0.00007 0.00000 -0.01058 -0.01058 2.16948 D18 -2.24912 -0.00008 0.00000 -0.01028 -0.01028 -2.25940 D19 -3.13193 -0.00019 0.00000 -0.00726 -0.00726 -3.13920 D20 -1.06116 -0.00005 0.00000 -0.00496 -0.00496 -1.06612 D21 1.07635 -0.00008 0.00000 -0.00539 -0.00539 1.07095 D22 0.99316 -0.00004 0.00000 -0.00581 -0.00581 0.98735 D23 3.06393 0.00009 0.00000 -0.00351 -0.00351 3.06042 D24 -1.08175 0.00007 0.00000 -0.00394 -0.00394 -1.08569 D25 -0.96089 -0.00010 0.00000 -0.00682 -0.00682 -0.96771 D26 1.10988 0.00004 0.00000 -0.00452 -0.00452 1.10537 D27 -3.03579 0.00001 0.00000 -0.00495 -0.00495 -3.04074 Item Value Threshold Converged? Maximum Force 0.009485 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.068950 0.001800 NO RMS Displacement 0.015979 0.001200 NO Predicted change in Energy=-3.450063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001773 -0.005980 0.000131 2 6 0 -0.000926 0.006459 1.471125 3 6 0 1.280798 0.002937 2.163138 4 1 0 1.227936 -0.082000 3.242764 5 1 0 1.926261 -0.775411 1.730056 6 1 0 1.801906 0.934344 1.880849 7 6 0 -1.283372 0.014069 2.184135 8 6 0 -1.305876 -0.031775 3.707626 9 1 0 -2.340211 -0.021021 4.049852 10 1 0 -0.843045 -0.940474 4.094812 11 1 0 -0.806488 0.832696 4.146790 12 1 0 -1.826033 0.895417 1.798423 13 1 0 -1.876010 -0.805434 1.741184 14 1 0 -0.389466 -0.983496 -0.326362 15 1 0 -0.716691 0.721185 -0.398953 16 1 0 0.983025 0.140254 -0.437010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471048 0.000000 3 C 2.514690 1.456609 0.000000 4 H 3.468809 2.157923 1.084252 0.000000 5 H 2.702218 2.095809 1.100004 1.804650 0.000000 6 H 2.770301 2.068585 1.103974 1.793658 1.720890 7 C 2.532345 1.467347 2.564279 2.727012 3.336347 8 C 3.930251 2.589651 3.012894 2.576592 3.861411 9 H 4.676405 3.481787 4.083132 3.658796 4.914605 10 H 4.283391 2.913689 3.021937 2.398318 3.645323 11 H 4.306475 2.913894 2.996688 2.406826 3.986794 12 H 2.715566 2.056304 3.252989 3.516845 4.108048 13 H 2.680141 2.061078 3.285870 3.523150 3.802406 14 H 1.101109 2.088525 3.156016 4.020864 3.103989 15 H 1.095055 2.126110 3.327183 4.205804 3.709134 16 H 1.087337 2.151056 2.620742 3.694606 2.534622 6 7 8 9 10 6 H 0.000000 7 C 3.233856 0.000000 8 C 3.732132 1.524347 0.000000 9 H 4.772256 2.144537 1.089533 0.000000 10 H 3.925856 2.180763 1.090807 1.757533 0.000000 11 H 3.456666 2.179353 1.090670 1.757992 1.774308 12 H 3.629084 1.104550 2.185247 2.484586 3.100027 13 H 4.071044 1.104088 2.188720 2.482082 2.573872 14 H 3.654039 2.845488 4.244837 4.887025 4.444589 15 H 3.403860 2.737422 4.216406 4.793594 4.792807 16 H 2.583334 3.467402 4.737791 5.585860 5.003990 11 12 13 14 15 11 H 0.000000 12 H 2.560905 0.000000 13 H 3.100691 1.702548 0.000000 14 H 4.845776 3.179427 2.552698 0.000000 15 H 4.547996 2.467682 2.873112 1.737321 0.000000 16 H 4.969210 3.668547 3.716575 1.777298 1.796654 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 1.793931 -0.728945 0.007417 2 6 0 0.518249 0.003426 -0.008355 3 6 0 0.555329 1.459540 -0.000370 4 1 0 -0.407954 1.950382 0.081868 5 1 0 1.248707 1.801816 0.781987 6 1 0 1.063406 1.773981 -0.928672 7 6 0 -0.738095 -0.754516 -0.023617 8 6 0 -2.071185 -0.016467 0.018665 9 1 0 -2.882448 -0.743561 0.002267 10 1 0 -2.180819 0.574942 0.928652 11 1 0 -2.200091 0.637747 -0.844439 12 1 0 -0.669560 -1.414529 -0.906633 13 1 0 -0.652085 -1.491379 0.794090 14 1 0 1.880154 -1.230555 0.983835 15 1 0 1.787733 -1.545504 -0.722198 16 1 0 2.663577 -0.091568 -0.133189 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8204748 3.4764385 2.5544221 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 183.9069771191 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-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000305 -0.000230 -0.000048 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) = -196.926685946 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.001219098 0.000765420 -0.000058026 2 6 0.000040311 -0.000766270 0.000095389 3 6 0.000411187 -0.000714683 -0.000476778 4 1 -0.000032715 0.000013511 0.000094256 5 1 -0.000071149 0.000319591 0.000070842 6 1 -0.000182336 0.000283535 0.000279921 7 6 0.000131056 0.000234572 0.000005770 8 6 0.000009740 0.000022333 -0.000008584 9 1 0.000003881 0.000063367 -0.000002407 10 1 0.000037935 -0.000012791 -0.000101628 11 1 -0.000032326 -0.000024071 0.000101452 12 1 0.000109408 0.000259436 -0.000027087 13 1 -0.000091567 0.000205616 -0.000174194 14 1 0.000675967 -0.000357593 0.000250901 15 1 -0.000022041 -0.000344684 -0.000046560 16 1 0.000231747 0.000052709 -0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219098 RMS 0.000322179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666861 RMS 0.000198641 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= -3.89D-04 DEPred=-3.45D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 5.0454D-01 2.7969D-01 Trust test= 1.13D+00 RLast= 9.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00919 0.01184 0.01246 0.01319 Eigenvalues --- 0.03407 0.05126 0.05380 0.05769 0.06901 Eigenvalues --- 0.06978 0.07842 0.08165 0.10971 0.13720 Eigenvalues --- 0.15888 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16160 0.21837 Eigenvalues --- 0.24966 0.25000 0.29924 0.32364 0.32764 Eigenvalues --- 0.32873 0.32943 0.33267 0.33738 0.34582 Eigenvalues --- 0.34805 0.34860 0.35082 0.35464 0.35907 Eigenvalues --- 0.37233 0.37622 RFO step: Lambda=-1.22964770D-04 EMin= 4.39872758D-03 Quartic linear search produced a step of 0.14157. Iteration 1 RMS(Cart)= 0.01991867 RMS(Int)= 0.00026734 Iteration 2 RMS(Cart)= 0.00028148 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77988 -0.00014 -0.00029 -0.00053 -0.00082 2.77906 R2 2.08079 0.00001 -0.00323 -0.00078 -0.00401 2.07679 R3 2.06935 -0.00020 -0.00412 -0.00170 -0.00582 2.06353 R4 2.05477 0.00022 -0.00172 0.00030 -0.00142 2.05335 R5 2.75259 0.00009 -0.00000 0.00029 0.00028 2.75288 R6 2.77288 -0.00024 -0.00001 -0.00077 -0.00079 2.77210 R7 2.04894 0.00009 -0.00068 0.00014 -0.00054 2.04840 R8 2.07871 -0.00030 -0.00176 -0.00146 -0.00322 2.07548 R9 2.08621 0.00008 -0.00096 0.00005 -0.00092 2.08529 R10 2.88060 -0.00001 -0.00008 -0.00007 -0.00014 2.88045 R11 2.08730 0.00016 -0.00050 0.00044 -0.00006 2.08723 R12 2.08642 -0.00003 0.00009 -0.00009 -0.00000 2.08642 R13 2.05892 -0.00000 -0.00001 -0.00002 -0.00003 2.05889 R14 2.06133 -0.00001 0.00021 0.00002 0.00023 2.06155 R15 2.06107 0.00001 -0.00035 -0.00006 -0.00041 2.06066 A1 1.87991 -0.00046 0.00021 -0.00414 -0.00394 1.87596 A2 1.93819 0.00042 0.00045 0.00451 0.00496 1.94315 A3 1.98270 -0.00019 0.00065 -0.00177 -0.00114 1.98156 A4 1.82511 0.00027 -0.00004 0.00320 0.00316 1.82827 A5 1.89555 -0.00008 -0.00090 -0.00352 -0.00443 1.89112 A6 1.93421 0.00006 -0.00044 0.00172 0.00126 1.93548 A7 2.06639 0.00015 0.00003 0.00071 0.00073 2.06712 A8 2.07766 -0.00029 0.00002 -0.00130 -0.00129 2.07637 A9 2.13912 0.00014 -0.00005 0.00065 0.00058 2.13970 A10 2.01567 -0.00010 0.00004 -0.00098 -0.00094 2.01474 A11 1.90816 0.00021 0.00060 0.00245 0.00305 1.91120 A12 1.86694 -0.00013 -0.00010 -0.00149 -0.00159 1.86535 A13 1.94465 0.00003 -0.00027 0.00092 0.00065 1.94530 A14 1.92167 -0.00011 -0.00036 -0.00232 -0.00269 1.91898 A15 1.79192 0.00011 0.00010 0.00160 0.00169 1.79362 A16 2.09254 0.00005 0.00000 0.00025 0.00025 2.09279 A17 1.83780 -0.00016 -0.00039 -0.00254 -0.00293 1.83487 A18 1.84454 0.00000 0.00025 0.00101 0.00126 1.84579 A19 1.94524 0.00007 0.00036 0.00002 0.00038 1.94561 A20 1.95058 0.00004 -0.00030 0.00133 0.00102 1.95160 A21 1.76038 -0.00002 0.00009 -0.00027 -0.00019 1.76019 A22 1.90461 -0.00000 0.00005 -0.00000 0.00005 1.90466 A23 1.95362 -0.00018 -0.00007 -0.00134 -0.00142 1.95221 A24 1.95178 0.00018 0.00001 0.00133 0.00134 1.95312 A25 1.87500 0.00008 0.00027 0.00057 0.00085 1.87585 A26 1.87588 -0.00008 -0.00024 -0.00051 -0.00075 1.87513 A27 1.89978 -0.00000 -0.00001 -0.00005 -0.00006 1.89972 D1 1.94187 -0.00056 -0.00450 -0.03255 -0.03705 1.90483 D2 -1.19364 -0.00067 -0.00323 -0.04279 -0.04601 -1.23965 D3 -2.35256 -0.00028 -0.00419 -0.02873 -0.03293 -2.38549 D4 0.79511 -0.00039 -0.00292 -0.03897 -0.04190 0.75322 D5 -0.15836 -0.00001 -0.00391 -0.02415 -0.02807 -0.18643 D6 2.98932 -0.00013 -0.00265 -0.03439 -0.03704 2.95228 D7 -3.04494 -0.00003 0.00212 0.00750 0.00962 -3.03532 D8 -0.83564 0.00012 0.00230 0.01007 0.01237 -0.82327 D9 1.09276 0.00028 0.00264 0.01231 0.01494 1.10770 D10 0.09035 0.00009 0.00081 0.01811 0.01892 0.10927 D11 2.29964 0.00023 0.00099 0.02069 0.02167 2.32131 D12 -2.05514 0.00039 0.00132 0.02292 0.02424 -2.03090 D13 3.09712 -0.00009 -0.00297 -0.01010 -0.01307 3.08405 D14 -0.97847 -0.00010 -0.00282 -0.01222 -0.01504 -0.99351 D15 0.87584 -0.00019 -0.00278 -0.01310 -0.01588 0.85996 D16 -0.03812 -0.00020 -0.00165 -0.02078 -0.02243 -0.06055 D17 2.16948 -0.00022 -0.00150 -0.02291 -0.02440 2.14508 D18 -2.25940 -0.00030 -0.00146 -0.02378 -0.02524 -2.28464 D19 -3.13920 -0.00007 -0.00103 -0.00290 -0.00393 3.14006 D20 -1.06612 -0.00008 -0.00070 -0.00302 -0.00372 -1.06984 D21 1.07095 -0.00008 -0.00076 -0.00309 -0.00386 1.06710 D22 0.98735 0.00006 -0.00082 0.00052 -0.00030 0.98704 D23 3.06042 0.00005 -0.00050 0.00040 -0.00009 3.06033 D24 -1.08569 0.00004 -0.00056 0.00033 -0.00023 -1.08592 D25 -0.96771 0.00002 -0.00097 0.00007 -0.00090 -0.96860 D26 1.10537 0.00001 -0.00064 -0.00005 -0.00069 1.10468 D27 -3.04074 0.00001 -0.00070 -0.00012 -0.00082 -3.04156 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.067705 0.001800 NO RMS Displacement 0.019900 0.001200 NO Predicted change in Energy=-7.142674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004463 -0.012632 0.000517 2 6 0 -0.001154 0.003822 1.471034 3 6 0 1.281368 0.003554 2.161893 4 1 0 1.229025 -0.087876 3.240726 5 1 0 1.933206 -0.764723 1.724723 6 1 0 1.792999 0.942109 1.887972 7 6 0 -1.282912 0.023516 2.184193 8 6 0 -1.306260 -0.035198 3.707154 9 1 0 -2.340199 -0.008623 4.049661 10 1 0 -0.859519 -0.955976 4.084930 11 1 0 -0.791704 0.815535 4.155014 12 1 0 -1.809614 0.917615 1.805874 13 1 0 -1.889350 -0.781350 1.733159 14 1 0 -0.355042 -1.004367 -0.317813 15 1 0 -0.740974 0.685357 -0.402934 16 1 0 0.974627 0.161007 -0.437544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470613 0.000000 3 C 2.514989 1.456759 0.000000 4 H 3.467868 2.157210 1.083965 0.000000 5 H 2.700572 2.096847 1.098299 1.803401 0.000000 6 H 2.775767 2.067172 1.103488 1.791335 1.720345 7 C 2.530648 1.466932 2.564454 2.727361 3.343029 8 C 3.928657 2.589413 3.014159 2.578372 3.867348 9 H 4.674532 3.481466 4.084062 3.660604 4.923313 10 H 4.278253 2.913838 3.033507 2.414186 3.661484 11 H 4.308765 2.913348 2.988222 2.394874 3.978526 12 H 2.717213 2.053695 3.242904 3.507584 4.104333 13 H 2.673158 2.061672 3.294440 3.532411 3.822601 14 H 1.098989 2.083664 3.137305 4.001553 3.076599 15 H 1.091975 2.126871 3.336623 4.213673 3.712262 16 H 1.086584 2.149308 2.622204 3.695447 2.539931 6 7 8 9 10 6 H 0.000000 7 C 3.223785 0.000000 8 C 3.724239 1.524271 0.000000 9 H 4.760264 2.144495 1.089517 0.000000 10 H 3.932582 2.179785 1.090927 1.758162 0.000000 11 H 3.440377 2.180072 1.090455 1.757319 1.774192 12 H 3.603632 1.104516 2.185426 2.484757 3.099535 13 H 4.068657 1.104087 2.189383 2.483255 2.573300 14 H 3.642572 2.859637 4.247878 4.899713 4.431815 15 H 3.425666 2.724878 4.210887 4.781708 4.780057 16 H 2.586093 3.462498 4.734920 5.581384 5.006447 11 12 13 14 15 11 H 0.000000 12 H 2.562230 0.000000 13 H 3.101653 1.702389 0.000000 14 H 4.848598 3.212451 2.571055 0.000000 15 H 4.560089 2.464704 2.834235 1.735325 0.000000 16 H 4.963862 3.654775 3.715151 1.772131 1.794276 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 1.792173 -0.730957 0.010938 2 6 0 0.518189 0.003448 -0.006851 3 6 0 0.556829 1.459687 -0.002191 4 1 0 -0.405347 1.950660 0.088044 5 1 0 1.258208 1.805430 0.769036 6 1 0 1.051532 1.770030 -0.938482 7 6 0 -0.738006 -0.753664 -0.032221 8 6 0 -2.070951 -0.016518 0.025004 9 1 0 -2.882313 -0.743003 -0.005937 10 1 0 -2.178977 0.556236 0.947178 11 1 0 -2.201181 0.655142 -0.824116 12 1 0 -0.669356 -1.396134 -0.928030 13 1 0 -0.650601 -1.506477 0.770675 14 1 0 1.891215 -1.196350 1.001583 15 1 0 1.777721 -1.568513 -0.689561 16 1 0 2.659694 -0.098996 -0.158461 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8182894 3.4784769 2.5555197 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 183.9565615169 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-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000071 -0.000438 0.000173 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) = -196.926818301 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000014367 0.000893540 0.000937181 2 6 -0.000048561 0.000556171 0.000118200 3 6 -0.000190608 -0.000945869 -0.000162683 4 1 -0.000065909 -0.000072537 0.000347320 5 1 0.000482316 -0.000221165 -0.000286255 6 1 -0.000117897 0.000646499 0.000094656 7 6 0.000247494 -0.000536113 0.000136418 8 6 -0.000064217 -0.000101511 -0.000033484 9 1 -0.000005735 -0.000030247 0.000010196 10 1 -0.000008382 0.000053773 -0.000053549 11 1 0.000048162 0.000095201 0.000071795 12 1 0.000108608 0.000499718 -0.000091320 13 1 -0.000189622 0.000348889 -0.000126299 14 1 0.000176362 -0.001838510 -0.000172160 15 1 -0.001253137 0.000575727 -0.000550632 16 1 0.000866757 0.000076436 -0.000239385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838510 RMS 0.000483145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652878 RMS 0.000368861 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= -1.32D-04 DEPred=-7.14D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4184D-01 Trust test= 1.85D+00 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00026 0.00444 0.01182 0.01307 0.01789 Eigenvalues --- 0.03450 0.05124 0.05380 0.05769 0.06653 Eigenvalues --- 0.06959 0.07827 0.08165 0.10968 0.13730 Eigenvalues --- 0.15753 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.16319 0.21834 Eigenvalues --- 0.24999 0.25072 0.29924 0.32340 0.32835 Eigenvalues --- 0.32923 0.32963 0.33268 0.34255 0.34584 Eigenvalues --- 0.34809 0.34860 0.35163 0.35476 0.36053 Eigenvalues --- 0.37386 1.06357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05953340D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.13065308 RMS(Int)= 0.02980317 Iteration 2 RMS(Cart)= 0.03777837 RMS(Int)= 0.00167632 Iteration 3 RMS(Cart)= 0.00168734 RMS(Int)= 0.00023290 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00023289 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77906 0.00003 0.00000 -0.00580 -0.00580 2.77326 R2 2.07679 0.00165 0.00000 -0.02263 -0.02263 2.05416 R3 2.06353 0.00142 0.00000 -0.03831 -0.03831 2.02523 R4 2.05335 0.00089 0.00000 -0.00793 -0.00793 2.04541 R5 2.75288 0.00009 0.00000 0.00233 0.00233 2.75521 R6 2.77210 -0.00016 0.00000 -0.00596 -0.00596 2.76614 R7 2.04840 0.00035 0.00000 -0.00304 -0.00304 2.04536 R8 2.07548 0.00056 0.00000 -0.02140 -0.02140 2.05409 R9 2.08529 0.00047 0.00000 -0.00524 -0.00524 2.08005 R10 2.88045 -0.00000 0.00000 -0.00115 -0.00115 2.87930 R11 2.08723 0.00038 0.00000 0.00082 0.00082 2.08805 R12 2.08642 -0.00010 0.00000 -0.00044 -0.00044 2.08599 R13 2.05889 0.00001 0.00000 -0.00019 -0.00019 2.05870 R14 2.06155 -0.00007 0.00000 0.00157 0.00157 2.06313 R15 2.06066 0.00013 0.00000 -0.00271 -0.00271 2.05796 A1 1.87596 -0.00057 0.00000 -0.03482 -0.03525 1.84072 A2 1.94315 0.00032 0.00000 0.03986 0.03968 1.98283 A3 1.98156 -0.00017 0.00000 -0.00827 -0.00900 1.97256 A4 1.82827 0.00027 0.00000 0.02483 0.02506 1.85333 A5 1.89112 -0.00007 0.00000 -0.03716 -0.03825 1.85287 A6 1.93548 0.00022 0.00000 0.01377 0.01333 1.94881 A7 2.06712 0.00007 0.00000 0.00520 0.00502 2.07214 A8 2.07637 -0.00013 0.00000 -0.00933 -0.00950 2.06687 A9 2.13970 0.00006 0.00000 0.00403 0.00385 2.14355 A10 2.01474 -0.00009 0.00000 -0.00733 -0.00758 2.00715 A11 1.91120 0.00029 0.00000 0.02658 0.02653 1.93774 A12 1.86535 -0.00036 0.00000 -0.01679 -0.01698 1.84837 A13 1.94530 0.00002 0.00000 0.00568 0.00557 1.95087 A14 1.91898 0.00001 0.00000 -0.02076 -0.02115 1.89782 A15 1.79362 0.00013 0.00000 0.01369 0.01375 1.80737 A16 2.09279 0.00009 0.00000 0.00266 0.00251 2.09530 A17 1.83487 -0.00025 0.00000 -0.02709 -0.02709 1.80778 A18 1.84579 0.00009 0.00000 0.01379 0.01368 1.85947 A19 1.94561 0.00007 0.00000 0.00185 0.00174 1.94736 A20 1.95160 -0.00001 0.00000 0.00882 0.00867 1.96027 A21 1.76019 -0.00002 0.00000 -0.00200 -0.00191 1.75828 A22 1.90466 0.00002 0.00000 0.00078 0.00077 1.90543 A23 1.95221 -0.00006 0.00000 -0.01013 -0.01012 1.94208 A24 1.95312 0.00004 0.00000 0.00915 0.00915 1.96227 A25 1.87585 0.00001 0.00000 0.00590 0.00590 1.88175 A26 1.87513 -0.00001 0.00000 -0.00516 -0.00517 1.86996 A27 1.89972 0.00000 0.00000 -0.00045 -0.00043 1.89929 D1 1.90483 -0.00067 0.00000 -0.30937 -0.30886 1.59596 D2 -1.23965 -0.00059 0.00000 -0.34363 -0.34304 -1.58269 D3 -2.38549 -0.00050 0.00000 -0.27882 -0.27911 -2.66460 D4 0.75322 -0.00042 0.00000 -0.31309 -0.31329 0.43993 D5 -0.18643 -0.00008 0.00000 -0.23404 -0.23439 -0.42081 D6 2.95228 0.00000 0.00000 -0.26831 -0.26857 2.68372 D7 -3.03532 0.00009 0.00000 0.09692 0.09694 -2.93838 D8 -0.82327 0.00030 0.00000 0.12163 0.12161 -0.70167 D9 1.10770 0.00041 0.00000 0.14134 0.14107 1.24877 D10 0.10927 -0.00000 0.00000 0.13253 0.13273 0.24200 D11 2.32131 0.00021 0.00000 0.15724 0.15740 2.47871 D12 -2.03090 0.00032 0.00000 0.17695 0.17686 -1.85404 D13 3.08405 -0.00019 0.00000 -0.12049 -0.12056 2.96349 D14 -0.99351 -0.00025 0.00000 -0.14066 -0.14061 -1.13412 D15 0.85996 -0.00034 0.00000 -0.14794 -0.14807 0.71189 D16 -0.06055 -0.00010 0.00000 -0.15626 -0.15622 -0.21678 D17 2.14508 -0.00016 0.00000 -0.17643 -0.17627 1.96880 D18 -2.28464 -0.00025 0.00000 -0.18371 -0.18374 -2.46838 D19 3.14006 -0.00012 0.00000 -0.02723 -0.02726 3.11280 D20 -1.06984 -0.00013 0.00000 -0.02565 -0.02567 -1.09551 D21 1.06710 -0.00014 0.00000 -0.02696 -0.02700 1.04010 D22 0.98704 0.00010 0.00000 0.00757 0.00759 0.99463 D23 3.06033 0.00008 0.00000 0.00915 0.00918 3.06950 D24 -1.08592 0.00008 0.00000 0.00784 0.00785 -1.07807 D25 -0.96860 0.00009 0.00000 0.00376 0.00377 -0.96483 D26 1.10468 0.00008 0.00000 0.00534 0.00536 1.11004 D27 -3.04156 0.00007 0.00000 0.00402 0.00403 -3.03754 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.581369 0.001800 NO RMS Displacement 0.154672 0.001200 NO Predicted change in Energy=-9.489358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029578 -0.068016 0.005052 2 6 0 -0.003435 -0.001427 1.470854 3 6 0 1.287245 0.008555 2.148929 4 1 0 1.242384 -0.139947 3.220112 5 1 0 1.982025 -0.680121 1.675090 6 1 0 1.726321 0.997532 1.947152 7 6 0 -1.276321 0.099777 2.186515 8 6 0 -1.315124 -0.062136 3.701053 9 1 0 -2.338286 0.074395 4.049380 10 1 0 -0.990495 -1.060384 4.001146 11 1 0 -0.700312 0.676180 4.213760 12 1 0 -1.673019 1.082125 1.872606 13 1 0 -1.979723 -0.579402 1.674226 14 1 0 -0.078134 -1.126810 -0.236183 15 1 0 -0.902036 0.377710 -0.429337 16 1 0 0.878524 0.303740 -0.451795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467546 0.000000 3 C 2.517160 1.457993 0.000000 4 H 3.458276 2.152012 1.082357 0.000000 5 H 2.685190 2.108172 1.086976 1.796092 0.000000 6 H 2.826717 2.053493 1.100716 1.774395 1.718698 7 C 2.518194 1.463779 2.565464 2.733069 3.389191 8 C 3.913193 2.588049 3.030909 2.603499 3.918880 9 H 4.659077 3.479378 4.093962 3.681688 4.987147 10 H 4.228111 2.915143 3.124331 2.538300 3.793549 11 H 4.326307 2.910038 2.942725 2.329693 3.934378 12 H 2.740708 2.030517 3.161024 3.436394 4.062495 13 H 2.617388 2.069089 3.353225 3.600674 3.963028 14 H 1.087013 2.045982 2.973563 3.829314 2.845480 15 H 1.071703 2.135873 3.402453 4.264385 3.723631 16 H 1.082387 2.137184 2.649142 3.716470 2.590239 6 7 8 9 10 6 H 0.000000 7 C 3.143106 0.000000 8 C 3.667349 1.523662 0.000000 9 H 4.668252 2.144454 1.089419 0.000000 10 H 3.979321 2.172685 1.091760 1.762552 0.000000 11 H 3.336064 2.184891 1.089023 1.752748 1.773433 12 H 3.401209 1.104950 2.186467 2.489266 3.096267 13 H 4.036827 1.103856 2.194831 2.489453 2.573805 14 H 3.540599 2.968102 4.262101 4.991716 4.334948 15 H 3.597241 2.657069 4.174233 4.713143 4.658875 16 H 2.637244 3.412570 4.710849 5.537241 5.018242 11 12 13 14 15 11 H 0.000000 12 H 2.567479 0.000000 13 H 3.108474 1.701203 0.000000 14 H 4.841474 3.445293 2.750520 0.000000 15 H 4.657051 2.527757 2.549990 1.726182 0.000000 16 H 4.939518 3.538233 3.670079 1.734404 1.782237 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 1.773432 -0.754403 0.043438 2 6 0 0.517276 0.002591 -0.008756 3 6 0 0.576780 1.459356 -0.014780 4 1 0 -0.371345 1.956577 0.144367 5 1 0 1.341468 1.821237 0.667724 6 1 0 0.961847 1.741399 -1.006622 7 6 0 -0.740622 -0.740362 -0.100213 8 6 0 -2.069296 -0.015881 0.076700 9 1 0 -2.884538 -0.726564 -0.054230 10 1 0 -2.156853 0.412294 1.077170 11 1 0 -2.212172 0.775343 -0.657823 12 1 0 -0.677053 -1.237883 -1.084767 13 1 0 -0.643046 -1.607869 0.575367 14 1 0 1.968047 -0.920546 1.099904 15 1 0 1.708128 -1.725718 -0.404704 16 1 0 2.620092 -0.196080 -0.334719 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7862284 3.4907214 2.5651534 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 184.2714938574 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= 2.00D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000712 -0.003450 0.002954 Ang= -0.53 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) = -196.927519681 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0046 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 0.007173390 0.002285546 0.008488321 2 6 -0.001382445 0.005213825 -0.001092030 3 6 -0.003689492 -0.000787971 0.001518973 4 1 -0.000238104 -0.000678866 0.001947317 5 1 0.003840795 -0.003430099 -0.002809217 6 1 0.000428279 0.003083783 -0.000368442 7 6 0.000344773 -0.005173200 0.000533025 8 6 -0.000604097 -0.000383940 0.000049057 9 1 -0.000155798 -0.000635209 0.000007688 10 1 -0.000297729 0.000527569 0.000217815 11 1 0.000708621 0.000741310 0.000005606 12 1 0.000097489 0.002428142 -0.000599993 13 1 0.000029902 0.001138372 0.000540452 14 1 -0.000020109 -0.011411840 -0.002345490 15 1 -0.011044645 0.005248901 -0.004137163 16 1 0.004809169 0.001833676 -0.001955919 ------------------------------------------------------------------- Cartesian Forces: Max 0.011411840 RMS 0.003518509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012851433 RMS 0.002406723 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= -7.01D-04 DEPred=-9.49D-04 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 5.7491D-01 2.6710D+00 Trust test= 7.39D-01 RLast= 8.90D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00444 0.01184 0.01327 0.01801 Eigenvalues --- 0.03411 0.05099 0.05382 0.05770 0.06617 Eigenvalues --- 0.06894 0.07730 0.08189 0.10997 0.13749 Eigenvalues --- 0.15760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16075 0.16320 0.21837 Eigenvalues --- 0.24981 0.25045 0.29927 0.32356 0.32835 Eigenvalues --- 0.32919 0.32972 0.33282 0.34241 0.34585 Eigenvalues --- 0.34809 0.34860 0.35164 0.35548 0.36037 Eigenvalues --- 0.37390 1.28807 RFO step: Lambda=-4.02857010D-04 EMin= 1.09966076D-03 Quartic linear search produced a step of -0.03858. Iteration 1 RMS(Cart)= 0.03130729 RMS(Int)= 0.00069037 Iteration 2 RMS(Cart)= 0.00071538 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77326 0.00003 0.00022 -0.00334 -0.00312 2.77014 R2 2.05416 0.01164 0.00087 0.00459 0.00546 2.05962 R3 2.02523 0.01285 0.00148 0.00366 0.00513 2.03036 R4 2.04541 0.00549 0.00031 0.00328 0.00359 2.04900 R5 2.75521 0.00042 -0.00009 0.00156 0.00147 2.75667 R6 2.76614 0.00017 0.00023 -0.00180 -0.00157 2.76457 R7 2.04536 0.00203 0.00012 0.00095 0.00107 2.04643 R8 2.05409 0.00585 0.00083 -0.00046 0.00036 2.05445 R9 2.08005 0.00301 0.00020 0.00151 0.00171 2.08176 R10 2.87930 0.00026 0.00004 0.00034 0.00038 2.87969 R11 2.08805 0.00229 -0.00003 0.00333 0.00330 2.09135 R12 2.08599 -0.00097 0.00002 -0.00187 -0.00186 2.08413 R13 2.05870 0.00007 0.00001 -0.00000 0.00000 2.05871 R14 2.06313 -0.00051 -0.00006 -0.00010 -0.00016 2.06296 R15 2.05796 0.00091 0.00010 0.00006 0.00016 2.05812 A1 1.84072 -0.00014 0.00136 -0.00454 -0.00318 1.83754 A2 1.98283 -0.00140 -0.00153 0.00312 0.00159 1.98442 A3 1.97256 -0.00012 0.00035 -0.00351 -0.00314 1.96942 A4 1.85333 0.00065 -0.00097 0.01081 0.00983 1.86316 A5 1.85287 0.00008 0.00148 -0.00852 -0.00703 1.84584 A6 1.94881 0.00103 -0.00051 0.00230 0.00181 1.95062 A7 2.07214 -0.00050 -0.00019 0.00039 0.00016 2.07230 A8 2.06687 0.00101 0.00037 -0.00095 -0.00061 2.06626 A9 2.14355 -0.00049 -0.00015 -0.00002 -0.00020 2.14335 A10 2.00715 -0.00014 0.00029 -0.00312 -0.00283 2.00433 A11 1.93774 0.00018 -0.00102 0.00599 0.00496 1.94270 A12 1.84837 -0.00091 0.00066 -0.00354 -0.00289 1.84548 A13 1.95087 0.00013 -0.00021 0.00160 0.00139 1.95226 A14 1.89782 0.00034 0.00082 -0.00675 -0.00595 1.89188 A15 1.80737 0.00041 -0.00053 0.00602 0.00549 1.81285 A16 2.09530 0.00062 -0.00010 0.00210 0.00198 2.09728 A17 1.80778 -0.00081 0.00105 -0.01189 -0.01085 1.79693 A18 1.85947 0.00030 -0.00053 0.00556 0.00501 1.86448 A19 1.94736 -0.00012 -0.00007 -0.00188 -0.00196 1.94540 A20 1.96027 -0.00022 -0.00033 0.00414 0.00378 1.96405 A21 1.75828 0.00014 0.00007 0.00084 0.00093 1.75922 A22 1.90543 0.00012 -0.00003 0.00042 0.00039 1.90582 A23 1.94208 0.00059 0.00039 -0.00206 -0.00167 1.94042 A24 1.96227 -0.00073 -0.00035 0.00143 0.00107 1.96335 A25 1.88175 -0.00045 -0.00023 0.00030 0.00008 1.88182 A26 1.86996 0.00042 0.00020 0.00002 0.00022 1.87018 A27 1.89929 0.00005 0.00002 -0.00008 -0.00006 1.89923 D1 1.59596 -0.00057 0.01192 -0.07085 -0.05894 1.53702 D2 -1.58269 0.00006 0.01324 -0.08787 -0.07465 -1.65734 D3 -2.66460 -0.00060 0.01077 -0.05898 -0.04820 -2.71280 D4 0.43993 0.00002 0.01209 -0.07600 -0.06390 0.37603 D5 -0.42081 -0.00051 0.00904 -0.05610 -0.04705 -0.46787 D6 2.68372 0.00011 0.01036 -0.07312 -0.06276 2.62096 D7 -2.93838 0.00062 -0.00374 0.03425 0.03051 -2.90786 D8 -0.70167 0.00085 -0.00469 0.03918 0.03449 -0.66718 D9 1.24877 0.00093 -0.00544 0.04709 0.04165 1.29042 D10 0.24200 -0.00007 -0.00512 0.05208 0.04696 0.28896 D11 2.47871 0.00016 -0.00607 0.05701 0.05093 2.52964 D12 -1.85404 0.00024 -0.00682 0.06492 0.05810 -1.79594 D13 2.96349 -0.00009 0.00465 -0.01292 -0.00827 2.95523 D14 -1.13412 -0.00053 0.00543 -0.02443 -0.01899 -1.15311 D15 0.71189 -0.00058 0.00571 -0.02612 -0.02041 0.69148 D16 -0.21678 0.00057 0.00603 -0.03067 -0.02464 -0.24142 D17 1.96880 0.00013 0.00680 -0.04218 -0.03537 1.93343 D18 -2.46838 0.00007 0.00709 -0.04387 -0.03679 -2.50517 D19 3.11280 -0.00033 0.00105 -0.00576 -0.00471 3.10809 D20 -1.09551 -0.00044 0.00099 -0.00637 -0.00538 -1.10090 D21 1.04010 -0.00047 0.00104 -0.00695 -0.00591 1.03419 D22 0.99463 0.00043 -0.00029 0.01107 0.01077 1.00541 D23 3.06950 0.00031 -0.00035 0.01045 0.01010 3.07960 D24 -1.07807 0.00028 -0.00030 0.00988 0.00957 -1.06850 D25 -0.96483 0.00046 -0.00015 0.00870 0.00856 -0.95627 D26 1.11004 0.00035 -0.00021 0.00809 0.00789 1.11793 D27 -3.03754 0.00031 -0.00016 0.00751 0.00736 -3.03018 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.112318 0.001800 NO RMS Displacement 0.031310 0.001200 NO Predicted change in Energy=-2.002516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034650 -0.080557 0.006076 2 6 0 -0.004710 -0.011258 1.470027 3 6 0 1.288374 0.004034 2.145087 4 1 0 1.246313 -0.172485 3.212698 5 1 0 1.998563 -0.656111 1.653381 6 1 0 1.702258 1.010714 1.975188 7 6 0 -1.274478 0.107368 2.186845 8 6 0 -1.317798 -0.061008 3.700759 9 1 0 -2.337907 0.095702 4.049549 10 1 0 -1.015303 -1.067997 3.994391 11 1 0 -0.686968 0.660280 4.218405 12 1 0 -1.640434 1.105653 1.879800 13 1 0 -1.996133 -0.545718 1.668169 14 1 0 -0.018698 -1.144116 -0.231573 15 1 0 -0.932632 0.320068 -0.426943 16 1 0 0.854239 0.337202 -0.453302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465896 0.000000 3 C 2.516529 1.458768 0.000000 4 H 3.454236 2.151268 1.082923 0.000000 5 H 2.679334 2.112476 1.087168 1.797566 0.000000 6 H 2.843435 2.052645 1.101622 1.771801 1.723270 7 C 2.515600 1.462947 2.565275 2.735888 3.402982 8 C 3.911206 2.588984 3.035865 2.612526 3.942607 9 H 4.656794 3.479825 4.096986 3.690376 5.011169 10 H 4.224142 2.917260 3.142627 2.554975 3.838407 11 H 4.326439 2.910330 2.937905 2.332921 3.940090 12 H 2.737969 2.022622 3.140359 3.426888 4.049367 13 H 2.612727 2.071395 3.364174 3.610863 3.996248 14 H 1.089904 2.044262 2.945369 3.795699 2.803667 15 H 1.074420 2.137595 3.412929 4.270527 3.724591 16 H 1.084285 2.135044 2.655390 3.721970 2.595045 6 7 8 9 10 6 H 0.000000 7 C 3.117979 0.000000 8 C 3.639632 1.523865 0.000000 9 H 4.632835 2.144920 1.089420 0.000000 10 H 3.972828 2.171607 1.091673 1.762532 0.000000 11 H 3.295942 2.185890 1.089109 1.752957 1.773394 12 H 3.345400 1.106694 2.186569 2.492846 3.096294 13 H 4.024281 1.102874 2.196931 2.489819 2.578005 14 H 3.531966 2.998657 4.280657 5.024330 4.342556 15 H 3.631786 2.644614 4.163111 4.697245 4.634841 16 H 2.659007 3.399211 4.704523 5.524833 5.025111 11 12 13 14 15 11 H 0.000000 12 H 2.564474 0.000000 13 H 3.109991 1.702450 0.000000 14 H 4.848169 3.485597 2.806662 0.000000 15 H 4.664263 2.537556 2.504020 1.737032 0.000000 16 H 4.929964 3.501039 3.661257 1.733633 1.787148 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 1.769660 -0.758921 0.046912 2 6 0 0.517407 0.001470 -0.003293 3 6 0 0.581858 1.458760 -0.015832 4 1 0 -0.360300 1.957444 0.174892 5 1 0 1.372469 1.824855 0.634431 6 1 0 0.922590 1.734102 -1.026603 7 6 0 -0.741164 -0.737153 -0.106486 8 6 0 -2.070116 -0.015672 0.081964 9 1 0 -2.885641 -0.722822 -0.065325 10 1 0 -2.158551 0.390786 1.091281 11 1 0 -2.211375 0.791508 -0.635438 12 1 0 -0.672838 -1.205260 -1.106976 13 1 0 -0.645507 -1.623252 0.543137 14 1 0 1.997837 -0.866981 1.107171 15 1 0 1.688307 -1.751963 -0.355115 16 1 0 2.607136 -0.219325 -0.381044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7818870 3.4902810 2.5660945 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 184.2596406629 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= 2.07D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000132 -0.001045 0.000669 Ang= 0.14 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) = -196.927866202 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0047 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 0.005732008 0.001787228 0.006722322 2 6 -0.000960686 0.006650156 -0.000757423 3 6 -0.003250030 -0.001557198 0.001424745 4 1 -0.000176782 -0.000696721 0.001799195 5 1 0.003534445 -0.002789236 -0.002552657 6 1 0.000095589 0.002753826 -0.000233314 7 6 0.000182217 -0.004811078 0.000729967 8 6 -0.000568983 -0.000408202 -0.000080444 9 1 -0.000161138 -0.000618016 -0.000024571 10 1 -0.000266805 0.000457191 0.000290147 11 1 0.000695906 0.000676926 -0.000088898 12 1 0.000193025 0.001959391 -0.000482046 13 1 -0.000124748 0.000929955 0.000595598 14 1 0.000285897 -0.009627127 -0.002228718 15 1 -0.009251700 0.003624861 -0.003474598 16 1 0.004041786 0.001668044 -0.001639303 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627127 RMS 0.003033791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010484464 RMS 0.002038625 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= -3.47D-04 DEPred=-2.00D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 9.6688D-01 5.9116D-01 Trust test= 1.73D+00 RLast= 1.97D-01 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00439 0.01005 0.01189 0.02244 Eigenvalues --- 0.03242 0.05080 0.05382 0.05761 0.06473 Eigenvalues --- 0.06807 0.07720 0.08111 0.11032 0.13773 Eigenvalues --- 0.15122 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16191 0.16674 0.21775 Eigenvalues --- 0.24866 0.24977 0.29943 0.32070 0.32435 Eigenvalues --- 0.32868 0.32998 0.33186 0.34201 0.34586 Eigenvalues --- 0.34809 0.34859 0.35082 0.35627 0.36025 Eigenvalues --- 0.37150 0.40564 RFO step: Lambda=-1.02831497D-03 EMin= 1.10121135D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05405693 RMS(Int)= 0.00271059 Iteration 2 RMS(Cart)= 0.00281792 RMS(Int)= 0.00009785 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00009773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77014 0.00072 -0.00624 0.00191 -0.00433 2.76581 R2 2.05962 0.00988 0.01092 0.02386 0.03479 2.09441 R3 2.03036 0.01048 0.01027 0.02980 0.04007 2.07043 R4 2.04900 0.00465 0.00718 0.01295 0.02012 2.06913 R5 2.75667 0.00036 0.00293 0.00221 0.00514 2.76181 R6 2.76457 0.00036 -0.00315 0.00134 -0.00180 2.76276 R7 2.04643 0.00189 0.00214 0.00586 0.00800 2.05443 R8 2.05445 0.00516 0.00072 0.01425 0.01498 2.06943 R9 2.08176 0.00259 0.00342 0.00724 0.01067 2.09243 R10 2.87969 0.00009 0.00076 0.00030 0.00107 2.88076 R11 2.09135 0.00184 0.00659 0.00620 0.01279 2.10414 R12 2.08413 -0.00075 -0.00371 -0.00341 -0.00712 2.07701 R13 2.05871 0.00005 0.00000 0.00004 0.00005 2.05876 R14 2.06296 -0.00042 -0.00033 -0.00124 -0.00157 2.06139 R15 2.05812 0.00081 0.00032 0.00237 0.00270 2.06082 A1 1.83754 0.00023 -0.00635 0.02210 0.01575 1.85329 A2 1.98442 -0.00100 0.00319 -0.01645 -0.01338 1.97104 A3 1.96942 -0.00019 -0.00628 -0.00405 -0.01046 1.95895 A4 1.86316 0.00017 0.01966 -0.00023 0.01945 1.88261 A5 1.84584 -0.00001 -0.01406 0.00756 -0.00650 1.83934 A6 1.95062 0.00085 0.00361 -0.00479 -0.00138 1.94923 A7 2.07230 -0.00039 0.00033 -0.00078 -0.00054 2.07176 A8 2.06626 0.00126 -0.00123 0.00960 0.00828 2.07454 A9 2.14335 -0.00083 -0.00039 -0.00679 -0.00728 2.13607 A10 2.00433 -0.00007 -0.00565 -0.00122 -0.00695 1.99738 A11 1.94270 0.00032 0.00993 -0.00131 0.00861 1.95131 A12 1.84548 -0.00112 -0.00578 -0.00196 -0.00785 1.83763 A13 1.95226 0.00008 0.00279 0.00120 0.00399 1.95625 A14 1.89188 0.00035 -0.01190 -0.00224 -0.01433 1.87755 A15 1.81285 0.00042 0.01097 0.00605 0.01700 1.82986 A16 2.09728 0.00040 0.00396 0.00134 0.00497 2.10225 A17 1.79693 -0.00068 -0.02169 -0.00747 -0.02924 1.76769 A18 1.86448 0.00046 0.01002 0.00671 0.01649 1.88097 A19 1.94540 -0.00005 -0.00392 -0.00510 -0.00919 1.93621 A20 1.96405 -0.00031 0.00756 0.00092 0.00818 1.97222 A21 1.75922 0.00011 0.00187 0.00347 0.00557 1.76479 A22 1.90582 0.00008 0.00079 -0.00011 0.00068 1.90650 A23 1.94042 0.00068 -0.00333 0.00484 0.00150 1.94192 A24 1.96335 -0.00083 0.00215 -0.00601 -0.00386 1.95949 A25 1.88182 -0.00045 0.00015 -0.00431 -0.00415 1.87767 A26 1.87018 0.00047 0.00043 0.00537 0.00580 1.87597 A27 1.89923 0.00005 -0.00012 0.00025 0.00013 1.89936 D1 1.53702 -0.00049 -0.11788 0.05365 -0.06425 1.47278 D2 -1.65734 0.00035 -0.14929 0.09526 -0.05400 -1.71134 D3 -2.71280 -0.00066 -0.09639 0.05860 -0.03790 -2.75070 D4 0.37603 0.00018 -0.12780 0.10021 -0.02765 0.34837 D5 -0.46787 -0.00052 -0.09411 0.03358 -0.06048 -0.52835 D6 2.62096 0.00032 -0.12552 0.07518 -0.05024 2.57072 D7 -2.90786 0.00071 0.06103 0.04960 0.11068 -2.79718 D8 -0.66718 0.00104 0.06897 0.04905 0.11799 -0.54919 D9 1.29042 0.00109 0.08329 0.05446 0.13766 1.42808 D10 0.28896 -0.00023 0.09393 0.00552 0.09955 0.38852 D11 2.52964 0.00010 0.10187 0.00497 0.10686 2.63650 D12 -1.79594 0.00014 0.11619 0.01038 0.12653 -1.66941 D13 2.95523 -0.00023 -0.01653 0.03478 0.01825 2.97347 D14 -1.15311 -0.00061 -0.03798 0.02239 -0.01545 -1.16855 D15 0.69148 -0.00059 -0.04083 0.02553 -0.01547 0.67601 D16 -0.24142 0.00066 -0.04928 0.07840 0.02913 -0.21229 D17 1.93343 0.00028 -0.07074 0.06601 -0.00456 1.92887 D18 -2.50517 0.00030 -0.07358 0.06916 -0.00458 -2.50975 D19 3.10809 -0.00031 -0.00942 0.00351 -0.00593 3.10216 D20 -1.10090 -0.00040 -0.01076 0.00108 -0.00970 -1.11060 D21 1.03419 -0.00043 -0.01182 0.00063 -0.01121 1.02298 D22 1.00541 0.00037 0.02155 0.01755 0.03908 1.04448 D23 3.07960 0.00027 0.02020 0.01512 0.03530 3.11491 D24 -1.06850 0.00024 0.01914 0.01467 0.03379 -1.03470 D25 -0.95627 0.00044 0.01712 0.01583 0.03299 -0.92329 D26 1.11793 0.00035 0.01577 0.01340 0.02921 1.14714 D27 -3.03018 0.00032 0.01472 0.01295 0.02770 -3.00247 Item Value Threshold Converged? Maximum Force 0.010484 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.233992 0.001800 NO RMS Displacement 0.054282 0.001200 NO Predicted change in Energy=-8.752017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036155 -0.096896 0.001078 2 6 0 -0.010089 -0.021994 1.462533 3 6 0 1.283769 -0.016804 2.142132 4 1 0 1.241600 -0.296308 3.191899 5 1 0 2.034365 -0.594177 1.592155 6 1 0 1.637214 1.031195 2.089099 7 6 0 -1.274951 0.099130 2.185632 8 6 0 -1.313579 -0.039440 3.703260 9 1 0 -2.332884 0.121560 4.052529 10 1 0 -1.011866 -1.039676 4.016993 11 1 0 -0.677031 0.692603 4.201450 12 1 0 -1.610063 1.112976 1.870014 13 1 0 -2.014065 -0.536075 1.677442 14 1 0 0.038003 -1.172786 -0.254500 15 1 0 -0.967402 0.287464 -0.429546 16 1 0 0.843170 0.370999 -0.453611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463606 0.000000 3 C 2.516491 1.461489 0.000000 4 H 3.442929 2.152366 1.087157 0.000000 5 H 2.658170 2.126967 1.095093 1.810078 0.000000 6 H 2.903892 2.053144 1.107266 1.770577 1.745427 7 C 2.518992 1.461991 2.561714 2.738972 3.432851 8 C 3.916793 2.592344 3.030486 2.618474 3.996652 9 H 4.662290 3.481963 4.092547 3.700301 5.063456 10 H 4.238917 2.926517 3.135492 2.512267 3.918907 11 H 4.321708 2.908114 2.930663 2.382915 3.976920 12 H 2.726518 2.003526 3.118448 3.444625 4.034035 13 H 2.629677 2.079996 3.370651 3.598669 4.049745 14 H 1.108313 2.067568 2.938039 3.754268 2.780357 15 H 1.095623 2.142936 3.431309 4.281978 3.724939 16 H 1.094934 2.134034 2.661278 3.727437 2.556495 6 7 8 9 10 6 H 0.000000 7 C 3.059210 0.000000 8 C 3.529723 1.524430 0.000000 9 H 4.521523 2.145933 1.089446 0.000000 10 H 3.875939 2.172550 1.090840 1.759210 0.000000 11 H 3.151571 2.184774 1.090537 1.757873 1.773959 12 H 3.255686 1.113462 2.185578 2.503746 3.098591 13 H 3.994700 1.099105 2.200288 2.484988 2.594516 14 H 3.592696 3.048912 4.333026 5.083988 4.400636 15 H 3.698747 2.639926 4.160143 4.688396 4.640580 16 H 2.744401 3.394990 4.701021 5.518590 5.041573 11 12 13 14 15 11 H 0.000000 12 H 2.546144 0.000000 13 H 3.109328 1.708704 0.000000 14 H 4.883282 3.529078 2.889426 0.000000 15 H 4.657743 2.526353 2.492613 1.781519 0.000000 16 H 4.907548 3.459497 3.678038 1.752487 1.812658 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 1.777309 -0.750451 0.045058 2 6 0 0.520289 -0.002225 -0.001861 3 6 0 0.572727 1.458294 -0.011143 4 1 0 -0.352609 1.943545 0.289181 5 1 0 1.436121 1.837814 0.545405 6 1 0 0.769641 1.736689 -1.064594 7 6 0 -0.737931 -0.741253 -0.092073 8 6 0 -2.070807 -0.020868 0.076372 9 1 0 -2.883665 -0.732477 -0.064222 10 1 0 -2.169835 0.398770 1.078385 11 1 0 -2.204284 0.777607 -0.654309 12 1 0 -0.654166 -1.190844 -1.107282 13 1 0 -0.648961 -1.633910 0.542971 14 1 0 2.061121 -0.810894 1.114710 15 1 0 1.679694 -1.773353 -0.335117 16 1 0 2.597419 -0.213924 -0.443244 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7921232 3.4825729 2.5638220 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 184.0013694283 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= 2.06D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.001509 -0.002555 -0.002512 Ang= 0.45 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) = -196.928599713 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.001763497 0.001724803 -0.003577546 2 6 0.001601690 0.000488729 0.001846219 3 6 0.000486592 -0.002271041 -0.000836746 4 1 -0.000086484 0.000022970 -0.000235239 5 1 -0.000577517 0.001371582 0.000473627 6 1 -0.000527624 -0.000118709 0.000323604 7 6 0.000719134 0.002064037 0.000525879 8 6 0.000100808 -0.000160583 -0.000563109 9 1 -0.000000275 -0.000068079 -0.000051263 10 1 0.000105084 -0.000175296 0.000288699 11 1 -0.000083128 -0.000032696 -0.000218518 12 1 -0.000417749 -0.000890799 0.000506494 13 1 -0.000691227 -0.000036740 -0.000550883 14 1 -0.000772267 0.002043870 0.000971921 15 1 0.003182712 -0.002912198 0.000535712 16 1 -0.001276252 -0.001049851 0.000561149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577546 RMS 0.001202037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937480 RMS 0.000796945 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= -7.34D-04 DEPred=-8.75D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 9.9421D-01 1.0109D+00 Trust test= 8.38D-01 RLast= 3.37D-01 DXMaxT set to 9.94D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00440 0.01035 0.01188 0.02214 Eigenvalues --- 0.03277 0.05134 0.05397 0.05766 0.06811 Eigenvalues --- 0.07064 0.07914 0.08097 0.11054 0.13861 Eigenvalues --- 0.15742 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16160 0.16233 0.16702 0.21934 Eigenvalues --- 0.24889 0.24995 0.29942 0.32387 0.32730 Eigenvalues --- 0.32945 0.33079 0.33301 0.34252 0.34587 Eigenvalues --- 0.34807 0.34860 0.35150 0.35977 0.36709 Eigenvalues --- 0.37462 0.46076 RFO step: Lambda=-6.79053858D-04 EMin= 8.29198528D-04 Quartic linear search produced a step of -0.07142. Iteration 1 RMS(Cart)= 0.09306122 RMS(Int)= 0.00559390 Iteration 2 RMS(Cart)= 0.00581807 RMS(Int)= 0.00009101 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.00008942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76581 0.00153 0.00031 -0.00196 -0.00165 2.76416 R2 2.09441 -0.00226 -0.00248 0.00047 -0.00201 2.09240 R3 2.07043 -0.00394 -0.00286 -0.00850 -0.01136 2.05907 R4 2.06913 -0.00171 -0.00144 0.00184 0.00040 2.06953 R5 2.76181 -0.00076 -0.00037 0.00188 0.00151 2.76333 R6 2.76276 0.00026 0.00013 -0.00335 -0.00322 2.75954 R7 2.05443 -0.00023 -0.00057 0.00173 0.00115 2.05558 R8 2.06943 -0.00136 -0.00107 -0.00661 -0.00768 2.06175 R9 2.09243 -0.00030 -0.00076 0.00196 0.00120 2.09363 R10 2.88076 -0.00051 -0.00008 -0.00133 -0.00140 2.87935 R11 2.10414 -0.00083 -0.00091 0.00468 0.00376 2.10790 R12 2.07701 0.00074 0.00051 -0.00188 -0.00137 2.07564 R13 2.05876 -0.00003 -0.00000 -0.00012 -0.00013 2.05863 R14 2.06139 0.00027 0.00011 0.00065 0.00076 2.06215 R15 2.06082 -0.00017 -0.00019 -0.00045 -0.00064 2.06018 A1 1.85329 -0.00137 -0.00112 -0.02151 -0.02274 1.83055 A2 1.97104 0.00184 0.00096 0.02300 0.02388 1.99492 A3 1.95895 0.00032 0.00075 -0.00527 -0.00478 1.95417 A4 1.88261 -0.00104 -0.00139 0.01211 0.01082 1.89343 A5 1.83934 0.00023 0.00046 -0.02256 -0.02244 1.81690 A6 1.94923 -0.00023 0.00010 0.00983 0.00974 1.95898 A7 2.07176 0.00028 0.00004 0.00310 0.00314 2.07490 A8 2.07454 0.00005 -0.00059 -0.00088 -0.00147 2.07307 A9 2.13607 -0.00032 0.00052 -0.00211 -0.00159 2.13448 A10 1.99738 -0.00013 0.00050 -0.00779 -0.00745 1.98993 A11 1.95131 0.00055 -0.00061 0.02035 0.01970 1.97101 A12 1.83763 -0.00055 0.00056 -0.01576 -0.01532 1.82232 A13 1.95625 0.00013 -0.00029 0.00697 0.00661 1.96286 A14 1.87755 -0.00001 0.00102 -0.01926 -0.01850 1.85905 A15 1.82986 -0.00006 -0.00121 0.01371 0.01254 1.84239 A16 2.10225 -0.00063 -0.00035 0.00196 0.00151 2.10376 A17 1.76769 0.00076 0.00209 -0.02055 -0.01847 1.74922 A18 1.88097 0.00012 -0.00118 0.01300 0.01175 1.89272 A19 1.93621 -0.00013 0.00066 -0.00374 -0.00313 1.93308 A20 1.97222 0.00026 -0.00058 0.00752 0.00684 1.97906 A21 1.76479 -0.00031 -0.00040 -0.00207 -0.00240 1.76238 A22 1.90650 -0.00007 -0.00005 0.00038 0.00033 1.90683 A23 1.94192 0.00037 -0.00011 -0.00223 -0.00234 1.93958 A24 1.95949 -0.00029 0.00028 0.00115 0.00142 1.96092 A25 1.87767 -0.00010 0.00030 0.00079 0.00109 1.87876 A26 1.87597 0.00012 -0.00041 0.00031 -0.00010 1.87587 A27 1.89936 -0.00004 -0.00001 -0.00032 -0.00033 1.89902 D1 1.47278 -0.00004 0.00459 -0.18971 -0.18494 1.28784 D2 -1.71134 0.00028 0.00386 -0.18673 -0.18269 -1.89402 D3 -2.75070 -0.00116 0.00271 -0.17584 -0.17324 -2.92394 D4 0.34837 -0.00084 0.00197 -0.17286 -0.17099 0.17739 D5 -0.52835 0.00032 0.00432 -0.14757 -0.14333 -0.67168 D6 2.57072 0.00065 0.00359 -0.14459 -0.14108 2.42964 D7 -2.79718 0.00025 -0.00791 0.12551 0.11769 -2.67949 D8 -0.54919 0.00081 -0.00843 0.14687 0.13849 -0.41070 D9 1.42808 0.00070 -0.00983 0.16383 0.15388 1.58195 D10 0.38852 -0.00010 -0.00711 0.12237 0.11534 0.50386 D11 2.63650 0.00046 -0.00763 0.14374 0.13614 2.77264 D12 -1.66941 0.00035 -0.00904 0.16070 0.15153 -1.51788 D13 2.97347 -0.00039 -0.00130 -0.06836 -0.06966 2.90381 D14 -1.16855 -0.00032 0.00110 -0.08905 -0.08790 -1.25645 D15 0.67601 -0.00032 0.00110 -0.09544 -0.09438 0.58163 D16 -0.21229 -0.00004 -0.00208 -0.06513 -0.06721 -0.27949 D17 1.92887 0.00004 0.00033 -0.08581 -0.08544 1.84343 D18 -2.50975 0.00003 0.00033 -0.09220 -0.09193 -2.60168 D19 3.10216 0.00020 0.00042 -0.00615 -0.00573 3.09643 D20 -1.11060 0.00027 0.00069 -0.00629 -0.00561 -1.11620 D21 1.02298 0.00027 0.00080 -0.00751 -0.00672 1.01626 D22 1.04448 -0.00027 -0.00279 0.02396 0.02116 1.06565 D23 3.11491 -0.00020 -0.00252 0.02382 0.02129 3.13620 D24 -1.03470 -0.00019 -0.00241 0.02259 0.02018 -1.01453 D25 -0.92329 0.00004 -0.00236 0.02439 0.02204 -0.90124 D26 1.14714 0.00010 -0.00209 0.02425 0.02217 1.16931 D27 -3.00247 0.00011 -0.00198 0.02302 0.02106 -2.98141 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.380749 0.001800 NO RMS Displacement 0.092750 0.001200 NO Predicted change in Energy=-4.684326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053819 -0.135374 0.001026 2 6 0 -0.013129 -0.021063 1.458715 3 6 0 1.285280 -0.022407 2.131340 4 1 0 1.252316 -0.384179 3.156656 5 1 0 2.067812 -0.505045 1.543931 6 1 0 1.569799 1.047057 2.183697 7 6 0 -1.268664 0.141670 2.186439 8 6 0 -1.316917 -0.043481 3.698065 9 1 0 -2.325465 0.164575 4.053441 10 1 0 -1.073248 -1.070052 3.976619 11 1 0 -0.639691 0.632584 4.220402 12 1 0 -1.524045 1.191287 1.908371 13 1 0 -2.053329 -0.412583 1.653952 14 1 0 0.193400 -1.194194 -0.208213 15 1 0 -1.025669 0.085981 -0.439158 16 1 0 0.755404 0.426993 -0.476724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462731 0.000000 3 C 2.518767 1.462290 0.000000 4 H 3.424309 2.148536 1.087768 0.000000 5 H 2.649252 2.138181 1.091029 1.811221 0.000000 6 H 2.966198 2.042582 1.107902 1.759512 1.751096 7 C 2.515677 1.460285 2.559803 2.751941 3.458776 8 C 3.907936 2.591342 3.037516 2.647670 4.038530 9 H 4.655364 3.480512 4.094743 3.729058 5.103618 10 H 4.209299 2.926443 3.172581 2.559494 4.012912 11 H 4.328527 2.906330 2.915255 2.396885 3.973446 12 H 2.749465 1.988680 3.068400 3.427607 3.988959 13 H 2.609033 2.086581 3.395062 3.631283 4.123647 14 H 1.107248 2.048790 2.835277 3.619360 2.656757 15 H 1.089611 2.153745 3.458279 4.282540 3.721772 16 H 1.095146 2.130100 2.699024 3.755845 2.583440 6 7 8 9 10 6 H 0.000000 7 C 2.979363 0.000000 8 C 3.437399 1.523687 0.000000 9 H 4.409965 2.145472 1.089380 0.000000 10 H 3.831764 2.170530 1.091244 1.760185 0.000000 11 H 3.033447 2.184860 1.090200 1.757482 1.773801 12 H 3.109417 1.115454 2.184161 2.509530 3.097502 13 H 3.941857 1.098380 2.203846 2.482885 2.605303 14 H 3.555125 3.107494 4.343294 5.133481 4.374086 15 H 3.813068 2.637406 4.149483 4.677510 4.564840 16 H 2.850537 3.357186 4.684520 5.484799 5.041565 11 12 13 14 15 11 H 0.000000 12 H 2.537661 0.000000 13 H 3.110854 1.708002 0.000000 14 H 4.862488 3.622162 3.020987 0.000000 15 H 4.707363 2.642153 2.384484 1.782782 0.000000 16 H 4.904239 3.386549 3.624038 1.736720 1.813814 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 1.769585 -0.762013 0.064571 2 6 0 0.520956 -0.003687 -0.009238 3 6 0 0.581210 1.457348 -0.015345 4 1 0 -0.312251 1.938899 0.375903 5 1 0 1.495689 1.846960 0.434406 6 1 0 0.639755 1.726417 -1.088481 7 6 0 -0.738723 -0.733130 -0.125657 8 6 0 -2.067867 -0.024155 0.103155 9 1 0 -2.883558 -0.724129 -0.074139 10 1 0 -2.153118 0.329391 1.132014 11 1 0 -2.208741 0.820528 -0.571530 12 1 0 -0.660500 -1.096688 -1.177295 13 1 0 -0.646545 -1.676571 0.429195 14 1 0 2.110472 -0.647347 1.111780 15 1 0 1.661940 -1.824996 -0.149281 16 1 0 2.565888 -0.298640 -0.527487 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7725238 3.4875822 2.5703308 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 184.1050801752 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= 2.28D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000157 -0.003069 0.000679 Ang= 0.36 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) = -196.928854765 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.001202632 -0.001715071 -0.000993058 2 6 0.000293443 -0.000575584 0.000177779 3 6 -0.000139214 0.001125290 -0.001436934 4 1 -0.000167944 -0.000407249 0.000166601 5 1 -0.000362529 0.000151465 0.000102375 6 1 -0.000072130 -0.000147726 0.000972375 7 6 0.000049248 0.001464053 -0.000010565 8 6 0.000038042 0.000093712 0.000023452 9 1 -0.000002962 -0.000106812 0.000005759 10 1 0.000024640 -0.000021915 0.000119645 11 1 0.000033263 0.000046733 -0.000064494 12 1 -0.000410586 -0.000494704 0.000392317 13 1 0.000031004 -0.000343436 0.000333988 14 1 -0.001243207 0.000934223 -0.000305596 15 1 0.001245109 0.000086362 0.000280895 16 1 -0.000518808 -0.000089342 0.000235460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715071 RMS 0.000612412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417074 RMS 0.000478165 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 6 7 DE= -2.55D-04 DEPred=-4.68D-04 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 1.6720D+00 1.7161D+00 Trust test= 5.44D-01 RLast= 5.72D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00442 0.01145 0.01197 0.02156 Eigenvalues --- 0.03194 0.05099 0.05400 0.05765 0.06765 Eigenvalues --- 0.06969 0.07671 0.08290 0.11053 0.13870 Eigenvalues --- 0.15663 0.15875 0.15990 0.16000 0.16000 Eigenvalues --- 0.16033 0.16052 0.16316 0.16630 0.21788 Eigenvalues --- 0.24974 0.25302 0.29947 0.32377 0.32557 Eigenvalues --- 0.32849 0.33008 0.33231 0.34219 0.34586 Eigenvalues --- 0.34807 0.34860 0.35157 0.35713 0.36059 Eigenvalues --- 0.37208 0.42460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.36983914D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80282 0.19718 Iteration 1 RMS(Cart)= 0.02920471 RMS(Int)= 0.00060172 Iteration 2 RMS(Cart)= 0.00063242 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76416 0.00082 0.00033 0.00292 0.00325 2.76741 R2 2.09240 -0.00111 0.00040 -0.00059 -0.00019 2.09221 R3 2.05907 -0.00121 0.00224 -0.00167 0.00057 2.05964 R4 2.06953 -0.00053 -0.00008 -0.00107 -0.00115 2.06838 R5 2.76333 -0.00075 -0.00030 -0.00229 -0.00259 2.76074 R6 2.75954 0.00067 0.00064 0.00157 0.00220 2.76174 R7 2.05558 0.00030 -0.00023 0.00096 0.00073 2.05632 R8 2.06175 -0.00038 0.00151 -0.00027 0.00124 2.06299 R9 2.09363 -0.00011 -0.00024 0.00064 0.00040 2.09403 R10 2.87935 0.00008 0.00028 -0.00026 0.00002 2.87937 R11 2.10790 -0.00047 -0.00074 -0.00113 -0.00187 2.10603 R12 2.07564 -0.00001 0.00027 0.00054 0.00081 2.07645 R13 2.05863 -0.00002 0.00002 -0.00003 -0.00001 2.05862 R14 2.06215 0.00006 -0.00015 0.00022 0.00007 2.06223 R15 2.06018 0.00002 0.00013 0.00018 0.00030 2.06048 A1 1.83055 0.00096 0.00448 -0.00090 0.00359 1.83414 A2 1.99492 -0.00005 -0.00471 0.00234 -0.00235 1.99257 A3 1.95417 -0.00013 0.00094 0.00164 0.00263 1.95680 A4 1.89343 -0.00061 -0.00213 -0.00709 -0.00925 1.88418 A5 1.81690 0.00019 0.00442 0.00376 0.00822 1.82513 A6 1.95898 -0.00027 -0.00192 -0.00015 -0.00203 1.95695 A7 2.07490 -0.00016 -0.00062 -0.00023 -0.00086 2.07404 A8 2.07307 0.00142 0.00029 0.00419 0.00447 2.07754 A9 2.13448 -0.00126 0.00031 -0.00374 -0.00343 2.13105 A10 1.98993 -0.00051 0.00147 -0.00360 -0.00211 1.98782 A11 1.97101 -0.00013 -0.00388 0.00061 -0.00327 1.96774 A12 1.82232 0.00079 0.00302 0.00287 0.00592 1.82824 A13 1.96286 0.00012 -0.00130 0.00079 -0.00051 1.96235 A14 1.85905 -0.00036 0.00365 -0.00262 0.00108 1.86013 A15 1.84239 0.00019 -0.00247 0.00242 -0.00005 1.84234 A16 2.10376 -0.00057 -0.00030 -0.00233 -0.00263 2.10113 A17 1.74922 0.00073 0.00364 0.00842 0.01207 1.76129 A18 1.89272 0.00024 -0.00232 -0.00069 -0.00300 1.88972 A19 1.93308 -0.00031 0.00062 -0.00181 -0.00119 1.93188 A20 1.97906 0.00003 -0.00135 -0.00121 -0.00256 1.97650 A21 1.76238 0.00003 0.00047 -0.00114 -0.00067 1.76171 A22 1.90683 0.00004 -0.00006 0.00011 0.00005 1.90688 A23 1.93958 0.00017 0.00046 0.00198 0.00244 1.94202 A24 1.96092 -0.00015 -0.00028 -0.00171 -0.00199 1.95893 A25 1.87876 -0.00009 -0.00022 -0.00080 -0.00102 1.87774 A26 1.87587 0.00006 0.00002 0.00065 0.00067 1.87654 A27 1.89902 -0.00002 0.00007 -0.00024 -0.00017 1.89885 D1 1.28784 0.00067 0.03647 0.02161 0.05804 1.34588 D2 -1.89402 0.00064 0.03602 0.02745 0.06345 -1.83057 D3 -2.92394 0.00052 0.03416 0.01360 0.04778 -2.87616 D4 0.17739 0.00049 0.03372 0.01944 0.05319 0.23057 D5 -0.67168 -0.00002 0.02826 0.01696 0.04522 -0.62646 D6 2.42964 -0.00005 0.02782 0.02280 0.05063 2.48027 D7 -2.67949 0.00049 -0.02321 0.03487 0.01163 -2.66786 D8 -0.41070 0.00006 -0.02731 0.03323 0.00592 -0.40479 D9 1.58195 0.00068 -0.03034 0.03805 0.00773 1.58968 D10 0.50386 0.00045 -0.02274 0.02861 0.00586 0.50971 D11 2.77264 0.00003 -0.02684 0.02698 0.00014 2.77278 D12 -1.51788 0.00065 -0.02988 0.03180 0.00195 -1.51593 D13 2.90381 0.00022 0.01374 0.00541 0.01915 2.92296 D14 -1.25645 0.00008 0.01733 0.00849 0.02582 -1.23064 D15 0.58163 0.00047 0.01861 0.01039 0.02900 0.61063 D16 -0.27949 0.00022 0.01325 0.01156 0.02481 -0.25468 D17 1.84343 0.00007 0.01685 0.01464 0.03148 1.87491 D18 -2.60168 0.00047 0.01813 0.01654 0.03467 -2.56701 D19 3.09643 0.00020 0.00113 0.01363 0.01476 3.11119 D20 -1.11620 0.00021 0.00111 0.01391 0.01501 -1.10119 D21 1.01626 0.00020 0.00133 0.01382 0.01514 1.03140 D22 1.06565 -0.00013 -0.00417 0.00535 0.00118 1.06682 D23 3.13620 -0.00012 -0.00420 0.00563 0.00143 3.13763 D24 -1.01453 -0.00013 -0.00398 0.00554 0.00156 -1.01296 D25 -0.90124 0.00001 -0.00435 0.00861 0.00426 -0.89698 D26 1.16931 0.00002 -0.00437 0.00889 0.00452 1.17383 D27 -2.98141 0.00000 -0.00415 0.00880 0.00465 -2.97677 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.108090 0.001800 NO RMS Displacement 0.029232 0.001200 NO Predicted change in Energy=-1.210705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046790 -0.126746 -0.003453 2 6 0 -0.013472 -0.019316 1.456671 3 6 0 1.280838 -0.024666 2.134180 4 1 0 1.242978 -0.402570 3.153905 5 1 0 2.065043 -0.500616 1.542341 6 1 0 1.567526 1.043485 2.203296 7 6 0 -1.270919 0.133997 2.185476 8 6 0 -1.310019 -0.035632 3.699198 9 1 0 -2.323281 0.146999 4.055125 10 1 0 -1.036008 -1.050853 3.990989 11 1 0 -0.651024 0.666772 4.210312 12 1 0 -1.556112 1.172328 1.898139 13 1 0 -2.044410 -0.446578 1.663915 14 1 0 0.139968 -1.196723 -0.218044 15 1 0 -1.004159 0.143180 -0.448981 16 1 0 0.789877 0.398712 -0.474510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464450 0.000000 3 C 2.518430 1.460919 0.000000 4 H 3.421767 2.146195 1.088156 0.000000 5 H 2.643690 2.135231 1.091686 1.811779 0.000000 6 H 2.974088 2.046105 1.108113 1.760700 1.751751 7 C 2.521485 1.461450 2.557200 2.746896 3.456154 8 C 3.913269 2.590411 3.026870 2.636244 4.032280 9 H 4.661480 3.480638 4.087685 3.719197 5.098124 10 H 4.217593 2.921031 3.141429 2.512918 3.989380 11 H 4.330194 2.908561 2.918989 2.418001 3.982195 12 H 2.753489 1.998662 3.088170 3.448500 4.004759 13 H 2.621621 2.085717 3.384735 3.609560 4.111606 14 H 1.107148 2.052925 2.865006 3.635567 2.699895 15 H 1.089913 2.153921 3.452840 4.281152 3.714813 16 H 1.094537 2.132973 2.688039 3.743361 2.550005 6 7 8 9 10 6 H 0.000000 7 C 2.980647 0.000000 8 C 3.417964 1.523699 0.000000 9 H 4.401287 2.145512 1.089375 0.000000 10 H 3.789523 2.172311 1.091283 1.759556 0.000000 11 H 3.015292 2.183594 1.090360 1.758036 1.773852 12 H 3.141152 1.114463 2.182554 2.508472 3.097267 13 H 3.944274 1.098808 2.202403 2.479513 2.607163 14 H 3.594348 3.088418 4.335363 5.112060 4.372660 15 H 3.802459 2.647944 4.163281 4.693300 4.597833 16 H 2.862013 3.375274 4.692340 5.502063 5.037437 11 12 13 14 15 11 H 0.000000 12 H 2.533952 0.000000 13 H 3.108892 1.707088 0.000000 14 H 4.869149 3.601016 2.979261 0.000000 15 H 4.701900 2.621597 2.427811 1.776991 0.000000 16 H 4.908727 3.425144 3.649734 1.741714 1.812323 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 1.779122 -0.750980 0.058310 2 6 0 0.521768 -0.003299 -0.009853 3 6 0 0.569638 1.456830 -0.013909 4 1 0 -0.322970 1.928206 0.392463 5 1 0 1.486770 1.850264 0.428651 6 1 0 0.613847 1.734690 -1.085708 7 6 0 -0.736303 -0.739385 -0.116016 8 6 0 -2.066383 -0.026851 0.095740 9 1 0 -2.880947 -0.734272 -0.055187 10 1 0 -2.150390 0.360734 1.112410 11 1 0 -2.210812 0.794677 -0.606483 12 1 0 -0.662471 -1.134628 -1.155420 13 1 0 -0.643330 -1.666344 0.466635 14 1 0 2.094523 -0.688480 1.117741 15 1 0 1.686188 -1.805022 -0.202977 16 1 0 2.582543 -0.257713 -0.497760 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7937145 3.4853196 2.5694591 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 184.0887163767 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= 2.17D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000551 -0.000012 -0.002243 Ang= 0.26 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) = -196.929028975 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.000170423 -0.000739116 -0.000432081 2 6 0.000100393 -0.000303989 -0.000315087 3 6 0.000787307 0.000003133 -0.001554277 4 1 -0.000041524 -0.000060959 0.000131203 5 1 -0.000411514 0.000386202 0.000406926 6 1 -0.000435506 -0.000235917 0.000845571 7 6 -0.000002450 0.001527721 -0.000251347 8 6 0.000127319 -0.000027400 0.000034648 9 1 0.000013134 -0.000005459 0.000003724 10 1 0.000008165 -0.000026243 0.000078949 11 1 -0.000019928 -0.000025552 -0.000005423 12 1 -0.000147133 -0.000610122 0.000143058 13 1 -0.000007848 -0.000319733 -0.000018743 14 1 -0.000596003 0.000850622 0.000164201 15 1 0.000921315 -0.000132232 0.000440466 16 1 -0.000466150 -0.000280956 0.000328209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554277 RMS 0.000478214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022428 RMS 0.000291631 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 6 7 8 DE= -1.74D-04 DEPred=-1.21D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.8120D+00 4.5776D-01 Trust test= 1.44D+00 RLast= 1.53D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00407 0.00482 0.01184 0.02156 Eigenvalues --- 0.03144 0.05112 0.05401 0.05760 0.06826 Eigenvalues --- 0.07113 0.07599 0.08046 0.11088 0.13805 Eigenvalues --- 0.15689 0.15924 0.15991 0.16000 0.16014 Eigenvalues --- 0.16052 0.16065 0.16615 0.16697 0.21632 Eigenvalues --- 0.24941 0.26092 0.29944 0.32022 0.32391 Eigenvalues --- 0.32843 0.33083 0.33232 0.34204 0.34582 Eigenvalues --- 0.34807 0.34860 0.35105 0.35942 0.36983 Eigenvalues --- 0.37782 0.41266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.58709696D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.29136 -0.70864 Iteration 1 RMS(Cart)= 0.07376046 RMS(Int)= 0.00593453 Iteration 2 RMS(Cart)= 0.00612371 RMS(Int)= 0.00009276 Iteration 3 RMS(Cart)= 0.00003333 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76741 -0.00048 0.00533 -0.00768 -0.00236 2.76505 R2 2.09221 -0.00095 -0.00180 0.00414 0.00234 2.09455 R3 2.05964 -0.00102 -0.00691 0.00591 -0.00100 2.05864 R4 2.06838 -0.00063 -0.00202 0.00102 -0.00100 2.06738 R5 2.76074 -0.00017 -0.00411 0.00105 -0.00306 2.75767 R6 2.76174 0.00007 0.00212 -0.00114 0.00098 2.76272 R7 2.05632 0.00015 0.00229 0.00261 0.00489 2.06121 R8 2.06299 -0.00069 -0.00296 -0.00075 -0.00371 2.05928 R9 2.09403 -0.00029 0.00165 0.00032 0.00197 2.09600 R10 2.87937 0.00012 -0.00095 0.00173 0.00078 2.88016 R11 2.10603 -0.00057 -0.00108 -0.00141 -0.00248 2.10355 R12 2.07645 0.00018 0.00065 0.00009 0.00074 2.07718 R13 2.05862 -0.00001 -0.00011 -0.00002 -0.00013 2.05849 R14 2.06223 0.00005 0.00069 -0.00024 0.00044 2.06267 R15 2.06048 -0.00003 0.00015 0.00047 0.00062 2.06110 A1 1.83414 0.00010 -0.00893 0.00007 -0.00891 1.82523 A2 1.99257 -0.00011 0.01222 -0.00738 0.00477 1.99735 A3 1.95680 -0.00004 0.00187 -0.00176 -0.00005 1.95675 A4 1.88418 -0.00012 -0.01083 0.00465 -0.00612 1.87807 A5 1.82513 0.00018 0.00054 0.00328 0.00366 1.82878 A6 1.95695 0.00002 0.00284 0.00237 0.00506 1.96201 A7 2.07404 0.00019 0.00052 0.00227 0.00275 2.07679 A8 2.07754 0.00009 0.00790 -0.00190 0.00597 2.08351 A9 2.13105 -0.00027 -0.00798 -0.00038 -0.00840 2.12265 A10 1.98782 -0.00025 -0.00950 -0.00556 -0.01522 1.97260 A11 1.96774 0.00029 0.00742 0.00973 0.01709 1.98482 A12 1.82824 0.00010 0.00099 -0.00335 -0.00265 1.82559 A13 1.96235 -0.00001 0.00365 0.00108 0.00473 1.96708 A14 1.86013 -0.00038 -0.01095 -0.01388 -0.02524 1.83489 A15 1.84234 0.00025 0.00878 0.01140 0.02002 1.86236 A16 2.10113 -0.00030 -0.00418 -0.00152 -0.00575 2.09538 A17 1.76129 0.00033 0.01106 0.00026 0.01131 1.77260 A18 1.88972 0.00001 0.00231 -0.00231 -0.00005 1.88966 A19 1.93188 -0.00003 -0.00460 0.00187 -0.00274 1.92915 A20 1.97650 0.00010 -0.00027 0.00072 0.00039 1.97689 A21 1.76171 -0.00003 -0.00305 0.00160 -0.00143 1.76028 A22 1.90688 -0.00001 0.00032 -0.00007 0.00025 1.90713 A23 1.94202 0.00010 0.00322 0.00123 0.00445 1.94647 A24 1.95893 -0.00001 -0.00296 0.00019 -0.00277 1.95616 A25 1.87774 -0.00004 -0.00127 -0.00108 -0.00235 1.87540 A26 1.87654 -0.00001 0.00126 0.00020 0.00146 1.87800 A27 1.89885 -0.00005 -0.00058 -0.00056 -0.00114 1.89772 D1 1.34588 0.00032 -0.01498 0.01792 0.00299 1.34887 D2 -1.83057 0.00031 -0.00256 0.01731 0.01489 -1.81568 D3 -2.87616 0.00017 -0.02721 0.01963 -0.00771 -2.88388 D4 0.23057 0.00017 -0.01479 0.01902 0.00419 0.23477 D5 -0.62646 0.00007 -0.01113 0.01485 0.00365 -0.62281 D6 2.48027 0.00006 0.00129 0.01424 0.01556 2.49583 D7 -2.66786 0.00016 0.10667 0.06092 0.16773 -2.50013 D8 -0.40479 0.00019 0.10997 0.06637 0.17624 -0.22854 D9 1.58968 0.00068 0.12450 0.08259 0.20695 1.79663 D10 0.50971 0.00016 0.09345 0.06158 0.15524 0.66495 D11 2.77278 0.00018 0.09675 0.06703 0.16375 2.93654 D12 -1.51593 0.00068 0.11128 0.08325 0.19446 -1.32147 D13 2.92296 0.00008 -0.01107 0.01991 0.00886 2.93182 D14 -1.23064 0.00012 -0.01065 0.02166 0.01103 -1.21961 D15 0.61063 0.00021 -0.00888 0.02284 0.01395 0.62458 D16 -0.25468 0.00008 0.00200 0.01933 0.02133 -0.23335 D17 1.87491 0.00012 0.00242 0.02108 0.02350 1.89841 D18 -2.56701 0.00022 0.00419 0.02226 0.02642 -2.54059 D19 3.11119 0.00012 0.02545 0.00138 0.02682 3.13801 D20 -1.10119 0.00013 0.02606 0.00075 0.02681 -1.07438 D21 1.03140 0.00014 0.02552 0.00107 0.02658 1.05798 D22 1.06682 -0.00007 0.01735 0.00053 0.01788 1.08470 D23 3.13763 -0.00006 0.01796 -0.00010 0.01786 -3.12769 D24 -1.01296 -0.00006 0.01742 0.00021 0.01763 -0.99533 D25 -0.89698 -0.00007 0.02414 -0.00304 0.02111 -0.87587 D26 1.17383 -0.00006 0.02475 -0.00366 0.02110 1.19493 D27 -2.97677 -0.00006 0.02422 -0.00335 0.02087 -2.95590 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.345369 0.001800 NO RMS Displacement 0.074656 0.001200 NO Predicted change in Energy=-1.880638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046715 -0.138299 -0.012851 2 6 0 -0.015380 -0.020617 1.445274 3 6 0 1.273683 -0.041071 2.128976 4 1 0 1.241016 -0.564480 3.085378 5 1 0 2.099426 -0.368990 1.498012 6 1 0 1.470643 1.019751 2.386058 7 6 0 -1.269429 0.143324 2.178644 8 6 0 -1.292001 -0.006292 3.695228 9 1 0 -2.306888 0.153649 4.057187 10 1 0 -0.988698 -1.008532 4.003337 11 1 0 -0.647238 0.721978 4.188687 12 1 0 -1.567286 1.174500 1.883586 13 1 0 -2.044689 -0.448990 1.672309 14 1 0 0.121170 -1.216118 -0.209419 15 1 0 -0.998568 0.135051 -0.466741 16 1 0 0.800988 0.366906 -0.485105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463202 0.000000 3 C 2.518001 1.459299 0.000000 4 H 3.382145 2.136413 1.090746 0.000000 5 H 2.634738 2.143957 1.089724 1.815162 0.000000 6 H 3.065652 2.043454 1.109156 1.746873 1.764255 7 C 2.525271 1.461967 2.550273 2.761429 3.474897 8 C 3.913823 2.586940 3.006175 2.664520 4.057226 9 H 4.664635 3.479003 4.071412 3.748032 5.122316 10 H 4.215970 2.909813 3.093150 2.451827 4.027676 11 H 4.330546 2.911530 2.917977 2.537276 3.996762 12 H 2.762617 2.007195 3.099829 3.514956 3.996975 13 H 2.632145 2.086418 3.374394 3.578541 4.148550 14 H 1.108386 2.045942 2.859565 3.540391 2.747079 15 H 1.089385 2.155619 3.454257 4.257068 3.702955 16 H 1.094009 2.131430 2.687621 3.716107 2.481982 6 7 8 9 10 6 H 0.000000 7 C 2.884293 0.000000 8 C 3.224731 1.524113 0.000000 9 H 4.220491 2.146008 1.089307 0.000000 10 H 3.574616 2.176025 1.091517 1.758177 0.000000 11 H 2.797063 2.182255 1.090687 1.759184 1.773587 12 H 3.083090 1.113149 2.179930 2.512705 3.097375 13 H 3.876106 1.099198 2.203343 2.473775 2.619522 14 H 3.681941 3.079723 4.325159 5.096631 4.361446 15 H 3.875327 2.659228 4.174693 4.709349 4.614052 16 H 3.019639 3.381150 4.689889 5.507883 5.024034 11 12 13 14 15 11 H 0.000000 12 H 2.522847 0.000000 13 H 3.107442 1.705365 0.000000 14 H 4.867238 3.598140 2.969904 0.000000 15 H 4.705415 2.632096 2.451735 1.773609 0.000000 16 H 4.905891 3.445523 3.663058 1.744741 1.814524 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 1.792881 -0.732577 0.054394 2 6 0 0.526239 -0.003242 -0.013798 3 6 0 0.549284 1.455874 -0.012572 4 1 0 -0.279331 1.895114 0.544376 5 1 0 1.514241 1.878850 0.265722 6 1 0 0.369960 1.739190 -1.069834 7 6 0 -0.726939 -0.749925 -0.110531 8 6 0 -2.058322 -0.036281 0.092080 9 1 0 -2.871095 -0.752593 -0.021442 10 1 0 -2.135596 0.390474 1.093737 11 1 0 -2.213582 0.757418 -0.639722 12 1 0 -0.659808 -1.165975 -1.140821 13 1 0 -0.629522 -1.665826 0.489363 14 1 0 2.095656 -0.666930 1.118601 15 1 0 1.719301 -1.788630 -0.202699 16 1 0 2.590916 -0.224179 -0.494721 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8253204 3.4947705 2.5767600 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 184.2325413638 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= 2.10D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 0.002108 -0.003323 -0.005302 Ang= 0.76 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) = -196.929320378 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.000458275 -0.001131488 0.000010657 2 6 0.000133395 -0.001234428 -0.000788265 3 6 0.001310225 0.002646177 -0.001451692 4 1 -0.000031269 -0.000187003 0.000209024 5 1 -0.000835216 -0.000587984 0.000629050 6 1 -0.000213183 -0.001031960 0.000862710 7 6 -0.000379991 0.001337627 0.000168634 8 6 -0.000029417 -0.000063910 -0.000008637 9 1 0.000048309 0.000252180 0.000058964 10 1 -0.000014545 -0.000011547 -0.000172721 11 1 -0.000061674 -0.000194565 0.000106594 12 1 0.000089956 -0.000489966 -0.000158038 13 1 0.000253141 -0.000531925 0.000003794 14 1 0.000094819 0.001157154 0.000056640 15 1 0.000589714 0.000355075 0.000440204 16 1 -0.000495989 -0.000283436 0.000033083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646177 RMS 0.000691303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120786 RMS 0.000372032 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 7 8 9 DE= -2.91D-04 DEPred=-1.88D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.8120D+00 1.3416D+00 Trust test= 1.55D+00 RLast= 4.47D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00377 0.00478 0.01186 0.02154 Eigenvalues --- 0.03151 0.05137 0.05397 0.05752 0.06806 Eigenvalues --- 0.07173 0.07640 0.08117 0.11177 0.13814 Eigenvalues --- 0.15710 0.15941 0.15989 0.16000 0.16015 Eigenvalues --- 0.16051 0.16102 0.16693 0.16833 0.21744 Eigenvalues --- 0.24952 0.27065 0.29931 0.31812 0.32406 Eigenvalues --- 0.32902 0.33215 0.33242 0.34201 0.34583 Eigenvalues --- 0.34809 0.34860 0.35075 0.35906 0.36993 Eigenvalues --- 0.38278 0.41448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.37483296D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49059 -0.55246 -0.07782 0.13970 Iteration 1 RMS(Cart)= 0.03384458 RMS(Int)= 0.00113378 Iteration 2 RMS(Cart)= 0.00112494 RMS(Int)= 0.00003685 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76505 -0.00054 -0.00113 0.00008 -0.00105 2.76400 R2 2.09455 -0.00112 0.00144 -0.00295 -0.00151 2.09303 R3 2.05864 -0.00061 0.00106 -0.00209 -0.00103 2.05761 R4 2.06738 -0.00053 -0.00047 -0.00166 -0.00214 2.06524 R5 2.75767 0.00031 -0.00155 0.00052 -0.00103 2.75664 R6 2.76272 0.00011 0.00079 0.00084 0.00163 2.76435 R7 2.06121 0.00027 0.00219 0.00098 0.00318 2.06439 R8 2.05928 -0.00082 -0.00082 -0.00218 -0.00300 2.05628 R9 2.09600 -0.00082 0.00077 -0.00275 -0.00197 2.09403 R10 2.88016 -0.00001 0.00058 -0.00048 0.00009 2.88025 R11 2.10355 -0.00044 -0.00163 -0.00156 -0.00319 2.10035 R12 2.07718 0.00011 0.00050 0.00065 0.00115 2.07833 R13 2.05849 0.00001 -0.00005 0.00006 0.00002 2.05851 R14 2.06267 -0.00004 0.00011 -0.00012 -0.00002 2.06265 R15 2.06110 -0.00012 0.00037 -0.00037 0.00000 2.06110 A1 1.82523 0.00033 -0.00142 0.00090 -0.00052 1.82471 A2 1.99735 -0.00047 -0.00085 -0.00103 -0.00187 1.99547 A3 1.95675 0.00027 0.00048 0.00209 0.00260 1.95935 A4 1.87807 0.00030 -0.00394 0.00214 -0.00183 1.87624 A5 1.82878 -0.00024 0.00442 -0.00263 0.00182 1.83061 A6 1.96201 -0.00013 0.00125 -0.00143 -0.00015 1.96186 A7 2.07679 0.00076 0.00096 0.00359 0.00453 2.08133 A8 2.08351 -0.00072 0.00286 -0.00314 -0.00030 2.08321 A9 2.12265 -0.00004 -0.00369 -0.00041 -0.00411 2.11854 A10 1.97260 -0.00042 -0.00629 -0.00571 -0.01202 1.96058 A11 1.98482 -0.00014 0.00583 -0.00136 0.00438 1.98921 A12 1.82559 0.00093 0.00048 0.00920 0.00957 1.83516 A13 1.96708 -0.00018 0.00143 -0.00513 -0.00371 1.96337 A14 1.83489 -0.00056 -0.00986 -0.00352 -0.01340 1.82149 A15 1.86236 0.00050 0.00807 0.00870 0.01659 1.87895 A16 2.09538 0.00026 -0.00287 0.00095 -0.00195 2.09342 A17 1.77260 -0.00021 0.00738 0.00029 0.00769 1.78029 A18 1.88966 -0.00024 -0.00148 -0.00350 -0.00502 1.88465 A19 1.92915 0.00019 -0.00083 0.00378 0.00295 1.93210 A20 1.97689 -0.00012 -0.00061 -0.00233 -0.00298 1.97391 A21 1.76028 0.00010 -0.00032 0.00145 0.00114 1.76143 A22 1.90713 0.00005 0.00007 0.00061 0.00069 1.90782 A23 1.94647 -0.00029 0.00236 -0.00191 0.00045 1.94692 A24 1.95616 0.00028 -0.00144 0.00155 0.00011 1.95627 A25 1.87540 0.00014 -0.00124 0.00133 0.00009 1.87549 A26 1.87800 -0.00017 0.00069 -0.00121 -0.00052 1.87748 A27 1.89772 -0.00002 -0.00050 -0.00035 -0.00085 1.89686 D1 1.34887 0.00000 0.02371 -0.00626 0.01741 1.36627 D2 -1.81568 -0.00011 0.02890 -0.00456 0.02434 -1.79134 D3 -2.88388 0.00034 0.01746 -0.00361 0.01386 -2.87002 D4 0.23477 0.00023 0.02265 -0.00191 0.02079 0.25555 D5 -0.62281 -0.00002 0.01902 -0.00463 0.01437 -0.60844 D6 2.49583 -0.00013 0.02421 -0.00293 0.02130 2.51713 D7 -2.50013 0.00017 0.06512 0.00784 0.07296 -2.42717 D8 -0.22854 -0.00061 0.06675 -0.00609 0.06058 -0.16796 D9 1.79663 0.00049 0.07955 0.00937 0.08899 1.88562 D10 0.66495 0.00029 0.05968 0.00614 0.06583 0.73078 D11 2.93654 -0.00049 0.06131 -0.00779 0.05345 2.98999 D12 -1.32147 0.00062 0.07411 0.00767 0.08186 -1.23961 D13 2.93182 0.00002 0.01289 -0.00240 0.01051 2.94233 D14 -1.21961 0.00025 0.01609 0.00334 0.01944 -1.20017 D15 0.62458 0.00020 0.01823 0.00398 0.02221 0.64680 D16 -0.23335 -0.00009 0.01832 -0.00060 0.01771 -0.21564 D17 1.89841 0.00015 0.02152 0.00514 0.02665 1.92505 D18 -2.54059 0.00010 0.02366 0.00578 0.02942 -2.51117 D19 3.13801 0.00001 0.01305 -0.01521 -0.00217 3.13585 D20 -1.07438 0.00004 0.01301 -0.01434 -0.00134 -1.07572 D21 1.05798 0.00001 0.01304 -0.01508 -0.00204 1.05594 D22 1.08470 -0.00005 0.00574 -0.01950 -0.01376 1.07094 D23 -3.12769 -0.00002 0.00570 -0.01864 -0.01294 -3.14063 D24 -0.99533 -0.00005 0.00574 -0.01937 -0.01364 -1.00897 D25 -0.87587 -0.00022 0.00701 -0.02228 -0.01526 -0.89113 D26 1.19493 -0.00020 0.00697 -0.02141 -0.01443 1.18049 D27 -2.95590 -0.00022 0.00701 -0.02215 -0.01513 -2.97103 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.159904 0.001800 NO RMS Displacement 0.033862 0.001200 NO Predicted change in Energy=-7.112263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046537 -0.138931 -0.017304 2 6 0 -0.013646 -0.018569 1.440011 3 6 0 1.272288 -0.041958 2.128331 4 1 0 1.239421 -0.628184 3.049556 5 1 0 2.110289 -0.315612 1.490440 6 1 0 1.436434 0.999083 2.470676 7 6 0 -1.268185 0.142942 2.174804 8 6 0 -1.283312 0.009073 3.693002 9 1 0 -2.297418 0.166228 4.058379 10 1 0 -0.971542 -0.987538 4.010737 11 1 0 -0.641252 0.746596 4.176138 12 1 0 -1.586699 1.162353 1.867082 13 1 0 -2.033311 -0.472762 1.679762 14 1 0 0.098522 -1.219839 -0.210545 15 1 0 -0.993539 0.150441 -0.470103 16 1 0 0.808522 0.348445 -0.492407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462647 0.000000 3 C 2.520407 1.458752 0.000000 4 H 3.361351 2.128953 1.092427 0.000000 5 H 2.637499 2.145199 1.088135 1.812996 0.000000 6 H 3.111964 2.049541 1.108111 1.738365 1.772954 7 C 2.525314 1.462830 2.547616 2.765485 3.477457 8 C 3.913807 2.586268 2.996981 2.680355 4.058723 9 H 4.665917 3.479312 4.063401 3.762717 5.123901 10 H 4.219109 2.909484 3.077718 2.437491 4.037458 11 H 4.326985 2.909597 2.911523 2.587690 3.989015 12 H 2.759773 2.012824 3.113265 3.548410 3.999244 13 H 2.634151 2.083943 3.363598 3.551234 4.150899 14 H 1.107586 2.044497 2.869750 3.504278 2.785351 15 H 1.088842 2.153437 3.452947 4.240326 3.700632 16 H 1.092879 2.131877 2.689937 3.699321 2.463179 6 7 8 9 10 6 H 0.000000 7 C 2.852276 0.000000 8 C 3.141850 1.524163 0.000000 9 H 4.141992 2.146560 1.089315 0.000000 10 H 3.480920 2.176380 1.091508 1.758236 0.000000 11 H 2.699839 2.182379 1.090689 1.758857 1.773040 12 H 3.087121 1.111460 2.180844 2.509814 3.097693 13 H 3.851104 1.099807 2.201771 2.477071 2.612622 14 H 3.728615 3.068379 4.319418 5.087772 4.360989 15 H 3.908086 2.659139 4.175571 4.712483 4.623138 16 H 3.097977 3.386585 4.691331 5.512687 5.023125 11 12 13 14 15 11 H 0.000000 12 H 2.529518 0.000000 13 H 3.107499 1.705330 0.000000 14 H 4.863858 3.582086 2.945522 0.000000 15 H 4.697558 2.615002 2.468082 1.771338 0.000000 16 H 4.904659 3.459294 3.669975 1.744437 1.813044 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 1.799234 -0.723799 0.050083 2 6 0 0.529260 -0.001237 -0.016287 3 6 0 0.538113 1.457485 -0.013344 4 1 0 -0.256853 1.876175 0.608045 5 1 0 1.510834 1.893268 0.205617 6 1 0 0.263192 1.750787 -1.045964 7 6 0 -0.721144 -0.755274 -0.104571 8 6 0 -2.054619 -0.042373 0.086975 9 1 0 -2.866011 -0.761327 -0.019581 10 1 0 -2.134995 0.396855 1.082971 11 1 0 -2.210401 0.742225 -0.654470 12 1 0 -0.653918 -1.195962 -1.122715 13 1 0 -0.619619 -1.655365 0.519212 14 1 0 2.092412 -0.673706 1.116986 15 1 0 1.731499 -1.775967 -0.221818 16 1 0 2.598794 -0.205795 -0.485417 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8302580 3.5010702 2.5792407 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 184.2983310104 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= 2.04D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000439 -0.001216 -0.002790 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) = -196.929414170 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000660426 -0.000611082 0.000349273 2 6 -0.000035940 -0.000954761 -0.000480325 3 6 0.000779193 0.002432962 -0.000631035 4 1 -0.000066824 -0.000297455 0.000158878 5 1 -0.000314749 -0.000575025 0.000261628 6 1 0.000023117 -0.000933794 0.000370316 7 6 -0.000219869 0.000436200 0.000289550 8 6 -0.000060108 0.000049109 -0.000125803 9 1 0.000040666 0.000212015 0.000011483 10 1 -0.000039112 -0.000038612 -0.000150910 11 1 -0.000027390 -0.000131664 0.000120489 12 1 0.000032284 -0.000058722 -0.000238722 13 1 0.000171276 -0.000290837 -0.000011798 14 1 0.000342821 0.000516432 -0.000017620 15 1 0.000124369 0.000233429 0.000181841 16 1 -0.000089308 0.000011806 -0.000087245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432962 RMS 0.000494850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856871 RMS 0.000269593 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 9 10 DE= -9.38D-05 DEPred=-7.11D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.8120D+00 5.8490D-01 Trust test= 1.32D+00 RLast= 1.95D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00361 0.00547 0.01185 0.02157 Eigenvalues --- 0.03111 0.05129 0.05396 0.05742 0.06046 Eigenvalues --- 0.06865 0.07672 0.07765 0.11137 0.13775 Eigenvalues --- 0.15506 0.15817 0.15959 0.15991 0.16005 Eigenvalues --- 0.16016 0.16077 0.16238 0.16768 0.21753 Eigenvalues --- 0.24924 0.26834 0.29973 0.31682 0.32354 Eigenvalues --- 0.32904 0.33147 0.33234 0.34257 0.34583 Eigenvalues --- 0.34804 0.34859 0.34912 0.35865 0.37112 Eigenvalues --- 0.38419 0.40505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-9.32829836D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82400 -2.00000 -1.25926 1.35833 0.07692 Iteration 1 RMS(Cart)= 0.04614930 RMS(Int)= 0.00211977 Iteration 2 RMS(Cart)= 0.00208477 RMS(Int)= 0.00011281 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00011278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76400 -0.00043 -0.00603 0.00362 -0.00241 2.76159 R2 2.09303 -0.00046 -0.00274 0.00128 -0.00146 2.09157 R3 2.05761 -0.00012 -0.00164 0.00084 -0.00080 2.05681 R4 2.06524 -0.00003 -0.00210 0.00230 0.00020 2.06544 R5 2.75664 0.00044 0.00226 -0.00029 0.00196 2.75860 R6 2.76435 0.00005 -0.00011 0.00216 0.00205 2.76640 R7 2.06439 0.00030 0.00379 0.00217 0.00596 2.07034 R8 2.05628 -0.00025 -0.00602 0.00273 -0.00329 2.05299 R9 2.09403 -0.00076 -0.00461 -0.00166 -0.00627 2.08775 R10 2.88025 -0.00015 0.00011 -0.00161 -0.00149 2.87876 R11 2.10035 0.00000 -0.00299 0.00208 -0.00090 2.09945 R12 2.07833 0.00005 0.00091 -0.00052 0.00039 2.07873 R13 2.05851 -0.00000 0.00007 -0.00011 -0.00004 2.05847 R14 2.06265 -0.00002 -0.00027 0.00016 -0.00011 2.06254 R15 2.06110 -0.00005 -0.00049 0.00038 -0.00011 2.06099 A1 1.82471 0.00022 -0.00278 0.00703 0.00428 1.82899 A2 1.99547 -0.00027 -0.00272 0.00078 -0.00193 1.99355 A3 1.95935 0.00010 0.00135 -0.00204 -0.00067 1.95868 A4 1.87624 0.00026 0.01018 -0.00233 0.00787 1.88411 A5 1.83061 -0.00021 -0.00739 0.00074 -0.00663 1.82398 A6 1.96186 -0.00006 0.00101 -0.00333 -0.00231 1.95955 A7 2.08133 0.00041 0.00877 -0.00165 0.00716 2.08849 A8 2.08321 -0.00073 -0.00791 0.00343 -0.00443 2.07878 A9 2.11854 0.00032 -0.00097 -0.00179 -0.00272 2.11582 A10 1.96058 -0.00042 -0.01564 -0.00818 -0.02394 1.93664 A11 1.98921 -0.00010 0.00817 -0.00319 0.00457 1.99377 A12 1.83516 0.00086 0.01060 0.01327 0.02361 1.85877 A13 1.96337 -0.00015 -0.00737 -0.00404 -0.01165 1.95172 A14 1.82149 -0.00030 -0.02013 0.00172 -0.01833 1.80316 A15 1.87895 0.00022 0.02584 0.00296 0.02826 1.90721 A16 2.09342 0.00039 0.00110 0.00123 0.00238 2.09581 A17 1.78029 -0.00031 -0.00388 0.00152 -0.00240 1.77789 A18 1.88465 -0.00022 -0.00573 0.00205 -0.00359 1.88106 A19 1.93210 0.00013 0.00782 -0.00311 0.00470 1.93679 A20 1.97391 -0.00013 -0.00237 -0.00135 -0.00361 1.97029 A21 1.76143 0.00007 0.00349 -0.00046 0.00302 1.76445 A22 1.90782 -0.00001 0.00112 -0.00058 0.00054 1.90835 A23 1.94692 -0.00025 -0.00329 -0.00010 -0.00339 1.94353 A24 1.95627 0.00027 0.00343 0.00022 0.00365 1.95992 A25 1.87549 0.00013 0.00196 -0.00025 0.00171 1.87720 A26 1.87748 -0.00013 -0.00215 0.00036 -0.00180 1.87568 A27 1.89686 -0.00001 -0.00108 0.00036 -0.00072 1.89614 D1 1.36627 -0.00017 -0.03785 -0.00505 -0.04284 1.32343 D2 -1.79134 -0.00027 -0.03525 -0.00614 -0.04145 -1.83279 D3 -2.87002 0.00015 -0.02861 -0.00296 -0.03151 -2.90153 D4 0.25555 0.00005 -0.02600 -0.00405 -0.03012 0.22543 D5 -0.60844 -0.00008 -0.02832 -0.00889 -0.03714 -0.64558 D6 2.51713 -0.00018 -0.02571 -0.00998 -0.03575 2.48138 D7 -2.42717 0.00016 0.07781 0.02397 0.10173 -2.32544 D8 -0.16796 -0.00053 0.06034 0.00790 0.06818 -0.09978 D9 1.88562 0.00024 0.10296 0.01833 0.12161 2.00723 D10 0.73078 0.00027 0.07548 0.02503 0.10032 0.83111 D11 2.98999 -0.00042 0.05800 0.00896 0.06677 3.05676 D12 -1.23961 0.00035 0.10063 0.01939 0.12020 -1.11941 D13 2.94233 0.00003 -0.00451 0.01367 0.00916 2.95148 D14 -1.20017 0.00020 0.00323 0.01161 0.01483 -1.18534 D15 0.64680 0.00009 0.00370 0.01235 0.01607 0.66287 D16 -0.21564 -0.00006 -0.00189 0.01256 0.01066 -0.20498 D17 1.92505 0.00010 0.00585 0.01050 0.01633 1.94139 D18 -2.51117 -0.00001 0.00632 0.01124 0.01758 -2.49359 D19 3.13585 -0.00005 -0.02941 -0.00670 -0.03608 3.09976 D20 -1.07572 -0.00005 -0.02828 -0.00745 -0.03571 -1.11143 D21 1.05594 -0.00005 -0.02961 -0.00690 -0.03649 1.01945 D22 1.07094 -0.00003 -0.03157 -0.00703 -0.03861 1.03233 D23 -3.14063 -0.00003 -0.03044 -0.00778 -0.03823 3.10433 D24 -1.00897 -0.00003 -0.03177 -0.00722 -0.03901 -1.04798 D25 -0.89113 -0.00013 -0.03936 -0.00375 -0.04312 -0.93424 D26 1.18049 -0.00013 -0.03823 -0.00450 -0.04274 1.13775 D27 -2.97103 -0.00013 -0.03957 -0.00395 -0.04352 -3.01456 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.209032 0.001800 NO RMS Displacement 0.046153 0.001200 NO Predicted change in Energy=-7.616509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052627 -0.146201 -0.020133 2 6 0 -0.010946 -0.019203 1.435113 3 6 0 1.275212 -0.037832 2.125358 4 1 0 1.245731 -0.708617 2.991078 5 1 0 2.124248 -0.247377 1.480778 6 1 0 1.401115 0.960585 2.581290 7 6 0 -1.265429 0.143361 2.171925 8 6 0 -1.278998 0.029499 3.690975 9 1 0 -2.286519 0.221003 4.058113 10 1 0 -0.994732 -0.972582 4.016999 11 1 0 -0.614564 0.752227 4.166018 12 1 0 -1.592471 1.153859 1.846017 13 1 0 -2.023391 -0.490588 1.688563 14 1 0 0.136486 -1.219053 -0.215721 15 1 0 -1.012642 0.111493 -0.463551 16 1 0 0.779560 0.371197 -0.504262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461371 0.000000 3 C 2.525476 1.459791 0.000000 4 H 3.327076 2.115551 1.095579 0.000000 5 H 2.646083 2.147837 1.086395 1.807080 0.000000 6 H 3.178953 2.065823 1.104791 1.725777 1.786959 7 C 2.521875 1.463915 2.547520 2.775393 3.481418 8 C 3.912439 2.588290 2.996612 2.721935 4.067397 9 H 4.664461 3.480813 4.060600 3.805200 5.130000 10 H 4.227162 2.922824 3.099147 2.478279 4.084896 11 H 4.318194 2.901258 2.891322 2.641070 3.963687 12 H 2.746596 2.011501 3.117975 3.582649 3.988842 13 H 2.630999 2.082396 3.358059 3.525796 4.159956 14 H 1.106811 2.046125 2.858781 3.431403 2.788093 15 H 1.088418 2.150674 3.458182 4.208003 3.708002 16 H 1.092986 2.130373 2.707005 3.687915 2.476127 6 7 8 9 10 6 H 0.000000 7 C 2.818847 0.000000 8 C 3.046528 1.523372 0.000000 9 H 4.040623 2.146243 1.089295 0.000000 10 H 3.396834 2.173224 1.091450 1.759274 0.000000 11 H 2.572497 2.184204 1.090629 1.757633 1.772483 12 H 3.088615 1.110981 2.183191 2.499058 3.097128 13 H 3.824933 1.100016 2.198697 2.488044 2.590766 14 H 3.764755 3.085837 4.338751 5.119607 4.388203 15 H 3.977215 2.647763 4.163863 4.698957 4.609866 16 H 3.202241 3.375777 4.685556 5.498970 5.039411 11 12 13 14 15 11 H 0.000000 12 H 2.549512 0.000000 13 H 3.109206 1.707246 0.000000 14 H 4.863091 3.587585 2.970190 0.000000 15 H 4.690619 2.599390 2.452694 1.775463 0.000000 16 H 4.888791 3.429709 3.661651 1.739453 1.811378 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 1.800655 -0.722640 0.046878 2 6 0 0.532824 0.001299 -0.017315 3 6 0 0.533691 1.461089 -0.017597 4 1 0 -0.203614 1.853595 0.691356 5 1 0 1.513446 1.906477 0.130600 6 1 0 0.135094 1.774905 -0.999026 7 6 0 -0.716764 -0.756928 -0.098994 8 6 0 -2.053076 -0.048335 0.082194 9 1 0 -2.862525 -0.764412 -0.054152 10 1 0 -2.148608 0.369313 1.086039 11 1 0 -2.198589 0.752410 -0.643827 12 1 0 -0.642003 -1.212306 -1.109598 13 1 0 -0.613136 -1.645135 0.541618 14 1 0 2.123140 -0.634799 1.102017 15 1 0 1.722950 -1.781422 -0.193118 16 1 0 2.589865 -0.225533 -0.522903 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8158871 3.5061347 2.5789599 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 184.3108641957 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= 2.04D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000048 -0.001865 -0.001712 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.929514170 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000188413 -0.000742221 0.000053747 2 6 -0.000287291 0.000288831 0.000584866 3 6 -0.000844706 0.000571809 0.000512519 4 1 -0.000097928 -0.000465275 -0.000141197 5 1 0.000331153 0.000074579 -0.000237507 6 1 0.000420862 -0.000155687 -0.000378125 7 6 0.000504122 -0.000210924 -0.000015992 8 6 0.000112797 0.000111985 -0.000114158 9 1 -0.000021326 -0.000054776 -0.000021564 10 1 0.000001392 -0.000042666 0.000093971 11 1 0.000024225 0.000014273 -0.000001334 12 1 -0.000185187 0.000138035 -0.000115167 13 1 -0.000072589 0.000078041 -0.000063354 14 1 0.000053690 0.000122296 -0.000175825 15 1 0.000044577 -0.000064753 -0.000078111 16 1 0.000204622 0.000336453 0.000097231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844706 RMS 0.000282199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518778 RMS 0.000190815 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 9 10 11 DE= -1.00D-04 DEPred=-7.62D-06 R= 1.31D+01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.8120D+00 8.7424D-01 Trust test= 1.31D+01 RLast= 2.91D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00362 0.00554 0.01099 0.02162 Eigenvalues --- 0.03079 0.04913 0.05133 0.05394 0.05745 Eigenvalues --- 0.06883 0.07645 0.08151 0.11071 0.13738 Eigenvalues --- 0.14941 0.15761 0.15970 0.15993 0.16006 Eigenvalues --- 0.16016 0.16162 0.16274 0.17075 0.21717 Eigenvalues --- 0.25370 0.26628 0.29962 0.31636 0.32313 Eigenvalues --- 0.32676 0.33230 0.33421 0.34303 0.34583 Eigenvalues --- 0.34823 0.34848 0.34862 0.36188 0.37167 Eigenvalues --- 0.38189 0.40634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.41092896D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70945 -1.66793 1.19945 0.30353 -0.43568 RFO-DIIS coefs: -0.10882 Iteration 1 RMS(Cart)= 0.02893013 RMS(Int)= 0.00074810 Iteration 2 RMS(Cart)= 0.00074503 RMS(Int)= 0.00004283 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76159 0.00013 0.00032 -0.00143 -0.00111 2.76048 R2 2.09157 -0.00008 0.00065 -0.00125 -0.00060 2.09097 R3 2.05681 -0.00002 -0.00075 0.00013 -0.00062 2.05620 R4 2.06544 0.00027 0.00137 0.00002 0.00139 2.06683 R5 2.75860 -0.00028 0.00040 -0.00100 -0.00060 2.75800 R6 2.76640 -0.00043 0.00097 -0.00259 -0.00162 2.76478 R7 2.07034 0.00018 0.00289 0.00022 0.00310 2.07345 R8 2.05299 0.00039 -0.00051 0.00019 -0.00032 2.05267 R9 2.08775 -0.00025 -0.00174 -0.00078 -0.00252 2.08523 R10 2.87876 -0.00005 -0.00110 0.00071 -0.00039 2.87837 R11 2.09945 0.00021 0.00121 -0.00036 0.00085 2.10030 R12 2.07873 0.00003 -0.00035 0.00030 -0.00006 2.07867 R13 2.05847 0.00000 -0.00009 0.00009 0.00000 2.05847 R14 2.06254 0.00007 0.00017 0.00012 0.00028 2.06282 R15 2.06099 0.00002 0.00016 -0.00010 0.00006 2.06105 A1 1.82899 0.00035 0.00086 0.00342 0.00426 1.83325 A2 1.99355 0.00019 0.00290 -0.00088 0.00198 1.99552 A3 1.95868 -0.00048 -0.00207 -0.00427 -0.00637 1.95231 A4 1.88411 -0.00012 0.00200 0.00256 0.00453 1.88864 A5 1.82398 0.00003 -0.00353 0.00046 -0.00309 1.82089 A6 1.95955 0.00005 -0.00033 -0.00046 -0.00083 1.95872 A7 2.08849 -0.00052 0.00128 -0.00156 -0.00031 2.08818 A8 2.07878 0.00035 0.00086 0.00060 0.00143 2.08021 A9 2.11582 0.00017 -0.00205 0.00101 -0.00107 2.11475 A10 1.93664 -0.00032 -0.01109 -0.00087 -0.01199 1.92465 A11 1.99377 -0.00010 0.00352 -0.00168 0.00176 1.99553 A12 1.85877 0.00051 0.00850 0.00283 0.01118 1.86994 A13 1.95172 0.00004 -0.00313 -0.00088 -0.00399 1.94773 A14 1.80316 0.00030 -0.00767 0.00380 -0.00396 1.79920 A15 1.90721 -0.00036 0.01031 -0.00251 0.00761 1.91481 A16 2.09581 -0.00018 0.00091 -0.00157 -0.00066 2.09515 A17 1.77789 0.00010 -0.00178 0.00037 -0.00139 1.77650 A18 1.88106 0.00005 0.00189 -0.00128 0.00060 1.88166 A19 1.93679 0.00002 -0.00115 0.00208 0.00095 1.93774 A20 1.97029 0.00012 -0.00026 0.00122 0.00095 1.97124 A21 1.76445 -0.00010 0.00008 -0.00074 -0.00068 1.76377 A22 1.90835 -0.00004 -0.00016 0.00005 -0.00011 1.90825 A23 1.94353 0.00011 -0.00069 0.00071 0.00003 1.94356 A24 1.95992 -0.00003 0.00089 0.00001 0.00090 1.96081 A25 1.87720 -0.00005 0.00012 -0.00036 -0.00024 1.87696 A26 1.87568 0.00004 -0.00007 0.00006 -0.00002 1.87566 A27 1.89614 -0.00004 -0.00010 -0.00051 -0.00061 1.89553 D1 1.32343 -0.00017 -0.03488 -0.00763 -0.04255 1.28088 D2 -1.83279 -0.00012 -0.03448 -0.00375 -0.03819 -1.87098 D3 -2.90153 0.00001 -0.03033 -0.00276 -0.03314 -2.93467 D4 0.22543 0.00005 -0.02993 0.00112 -0.02877 0.19666 D5 -0.64558 -0.00018 -0.03021 -0.00811 -0.03836 -0.68393 D6 2.48138 -0.00014 -0.02981 -0.00423 -0.03399 2.44739 D7 -2.32544 0.00031 0.06180 0.00402 0.06583 -2.25960 D8 -0.09978 0.00001 0.05107 0.00067 0.05162 -0.04816 D9 2.00723 -0.00016 0.07181 -0.00152 0.07029 2.07752 D10 0.83111 0.00026 0.06122 0.00005 0.06136 0.89246 D11 3.05676 -0.00004 0.05049 -0.00329 0.04715 3.10390 D12 -1.11941 -0.00021 0.07123 -0.00549 0.06581 -1.05360 D13 2.95148 0.00005 0.00140 0.00234 0.00375 2.95523 D14 -1.18534 0.00004 -0.00097 0.00439 0.00343 -1.18191 D15 0.66287 -0.00001 -0.00101 0.00333 0.00233 0.66520 D16 -0.20498 0.00009 0.00192 0.00627 0.00819 -0.19679 D17 1.94139 0.00008 -0.00045 0.00832 0.00787 1.94926 D18 -2.49359 0.00003 -0.00048 0.00726 0.00677 -2.48682 D19 3.09976 0.00001 -0.00965 0.00353 -0.00613 3.09363 D20 -1.11143 -0.00000 -0.01002 0.00355 -0.00648 -1.11790 D21 1.01945 0.00001 -0.01001 0.00342 -0.00661 1.01284 D22 1.03233 -0.00001 -0.00695 0.00240 -0.00454 1.02779 D23 3.10433 -0.00002 -0.00732 0.00242 -0.00489 3.09944 D24 -1.04798 -0.00001 -0.00731 0.00228 -0.00502 -1.05300 D25 -0.93424 0.00004 -0.00616 0.00131 -0.00485 -0.93910 D26 1.13775 0.00002 -0.00653 0.00133 -0.00520 1.13256 D27 -3.01456 0.00004 -0.00652 0.00120 -0.00533 -3.01988 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.111725 0.001800 NO RMS Displacement 0.028940 0.001200 NO Predicted change in Energy=-1.464159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054947 -0.152287 -0.020733 2 6 0 -0.013237 -0.019443 1.433397 3 6 0 1.272503 -0.041058 2.123659 4 1 0 1.248160 -0.762116 2.950324 5 1 0 2.126804 -0.206796 1.473591 6 1 0 1.380503 0.927923 2.640413 7 6 0 -1.265878 0.146333 2.170929 8 6 0 -1.275466 0.043173 3.690569 9 1 0 -2.281066 0.241795 4.059190 10 1 0 -0.995040 -0.958100 4.022838 11 1 0 -0.606272 0.765569 4.159466 12 1 0 -1.593821 1.154623 1.837641 13 1 0 -2.024537 -0.490905 1.693085 14 1 0 0.173496 -1.216737 -0.218436 15 1 0 -1.021939 0.076046 -0.464280 16 1 0 0.760772 0.393749 -0.503094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460781 0.000000 3 C 2.524463 1.459471 0.000000 4 H 3.301084 2.108021 1.097220 0.000000 5 H 2.644997 2.148602 1.086227 1.805861 0.000000 6 H 3.210773 2.072897 1.103459 1.723308 1.790537 7 C 2.521688 1.463060 2.545727 2.784443 3.481562 8 C 3.911730 2.586883 2.992398 2.750480 4.068527 9 H 4.664406 3.479380 4.056370 3.833127 5.129900 10 H 4.228897 2.924075 3.096707 2.494122 4.099881 11 H 4.315145 2.898169 2.885298 2.689751 3.953368 12 H 2.744030 2.009998 3.118858 3.603999 3.978573 13 H 2.632702 2.082076 3.355328 3.516355 4.166836 14 H 1.106492 2.048642 2.841733 3.376777 2.774590 15 H 1.088092 2.151227 3.460579 4.185139 3.708089 16 H 1.093721 2.125986 2.711229 3.674190 2.476688 6 7 8 9 10 6 H 0.000000 7 C 2.799041 0.000000 8 C 2.989947 1.523167 0.000000 9 H 3.986326 2.145985 1.089295 0.000000 10 H 3.333375 2.173175 1.091599 1.759242 0.000000 11 H 2.506223 2.184676 1.090661 1.757649 1.772242 12 H 3.089085 1.111430 2.184036 2.498168 3.097938 13 H 3.808517 1.099987 2.199156 2.490203 2.589572 14 H 3.772194 3.104645 4.355133 5.142984 4.406900 15 H 4.017032 2.647409 4.162707 4.698368 4.604824 16 H 3.248237 3.364361 4.675038 5.485464 5.039289 11 12 13 14 15 11 H 0.000000 12 H 2.552937 0.000000 13 H 3.110183 1.707096 0.000000 14 H 4.868634 3.601973 3.002015 0.000000 15 H 4.693320 2.605614 2.445580 1.777861 0.000000 16 H 4.873041 3.406183 3.655648 1.737696 1.811215 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 1.802073 -0.719824 0.046445 2 6 0 0.532889 0.000443 -0.018890 3 6 0 0.530340 1.459912 -0.019570 4 1 0 -0.164348 1.839262 0.740294 5 1 0 1.514387 1.909287 0.078419 6 1 0 0.065907 1.783855 -0.966663 7 6 0 -0.715301 -0.758940 -0.095722 8 6 0 -2.051632 -0.049391 0.079769 9 1 0 -2.860943 -0.765367 -0.057923 10 1 0 -2.150401 0.369926 1.082768 11 1 0 -2.195009 0.750625 -0.647527 12 1 0 -0.638390 -1.220745 -1.103739 13 1 0 -0.611352 -1.643370 0.549994 14 1 0 2.149507 -0.595221 1.089560 15 1 0 1.724268 -1.785101 -0.161099 16 1 0 2.576162 -0.236356 -0.556274 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8284482 3.5086695 2.5810618 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 184.3687202205 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= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001001 -0.001358 -0.000907 Ang= 0.22 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) = -196.929546895 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.000118260 -0.000731755 -0.000261914 2 6 -0.000327638 0.000016285 0.000525451 3 6 -0.000656110 0.000842441 0.000758147 4 1 -0.000031885 -0.000380655 -0.000257646 5 1 0.000269584 -0.000122217 -0.000167062 6 1 0.000477497 -0.000137698 -0.000316694 7 6 0.000469608 -0.000041456 0.000083647 8 6 -0.000098298 0.000009746 -0.000030901 9 1 -0.000007224 -0.000059092 0.000014140 10 1 0.000015697 0.000031381 0.000034953 11 1 -0.000008453 0.000034224 -0.000038959 12 1 -0.000157652 0.000041490 -0.000010845 13 1 -0.000105659 0.000048352 -0.000015400 14 1 0.000000114 0.000174010 -0.000203474 15 1 0.000001912 0.000023917 -0.000095174 16 1 0.000040249 0.000251026 -0.000018267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842441 RMS 0.000282380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661833 RMS 0.000177671 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 10 11 12 DE= -3.27D-05 DEPred=-1.46D-05 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.8120D+00 5.2858D-01 Trust test= 2.24D+00 RLast= 1.76D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00366 0.00506 0.00937 0.02129 Eigenvalues --- 0.03097 0.04797 0.05130 0.05392 0.05745 Eigenvalues --- 0.06610 0.07448 0.07731 0.11131 0.13722 Eigenvalues --- 0.14353 0.15523 0.15855 0.15990 0.15995 Eigenvalues --- 0.16008 0.16124 0.16210 0.16659 0.21726 Eigenvalues --- 0.24594 0.26250 0.29967 0.31601 0.32150 Eigenvalues --- 0.32687 0.33042 0.33230 0.34171 0.34586 Eigenvalues --- 0.34809 0.34860 0.34943 0.35656 0.37250 Eigenvalues --- 0.39227 0.40911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-5.68802224D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.81121 -2.00000 -0.38803 0.28319 0.92856 RFO-DIIS coefs: -0.63494 0.00000 Iteration 1 RMS(Cart)= 0.02396158 RMS(Int)= 0.00051562 Iteration 2 RMS(Cart)= 0.00047328 RMS(Int)= 0.00017206 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76048 0.00060 0.00180 0.00099 0.00279 2.76327 R2 2.09097 -0.00013 -0.00075 -0.00238 -0.00313 2.08784 R3 2.05620 0.00004 0.00028 -0.00097 -0.00069 2.05551 R4 2.06683 0.00016 0.00327 -0.00122 0.00206 2.06889 R5 2.75800 0.00006 -0.00161 0.00245 0.00083 2.75883 R6 2.76478 -0.00007 -0.00314 0.00065 -0.00250 2.76229 R7 2.07345 0.00006 0.00169 0.00028 0.00197 2.07542 R8 2.05267 0.00033 0.00365 -0.00122 0.00243 2.05510 R9 2.08523 -0.00022 -0.00256 -0.00237 -0.00494 2.08030 R10 2.87837 -0.00002 -0.00069 0.00021 -0.00048 2.87789 R11 2.10030 0.00009 0.00309 -0.00172 0.00137 2.10167 R12 2.07867 0.00005 -0.00054 0.00102 0.00048 2.07915 R13 2.05847 0.00000 0.00003 0.00001 0.00004 2.05851 R14 2.06282 -0.00001 0.00046 -0.00041 0.00004 2.06287 R15 2.06105 0.00000 0.00014 -0.00031 -0.00017 2.06088 A1 1.83325 0.00039 0.01210 0.00150 0.01357 1.84682 A2 1.99552 0.00007 0.00213 -0.00182 0.00022 1.99574 A3 1.95231 -0.00021 -0.01124 0.00117 -0.01009 1.94221 A4 1.88864 -0.00013 0.00370 0.00215 0.00574 1.89438 A5 1.82089 -0.00003 -0.00125 -0.00125 -0.00245 1.81844 A6 1.95872 -0.00007 -0.00375 -0.00140 -0.00523 1.95350 A7 2.08818 -0.00037 -0.00588 0.00149 -0.00439 2.08379 A8 2.08021 0.00025 0.00469 -0.00318 0.00150 2.08171 A9 2.11475 0.00012 0.00123 0.00171 0.00293 2.11768 A10 1.92465 -0.00031 -0.00713 -0.00589 -0.01311 1.91154 A11 1.99553 -0.00014 -0.00731 0.00047 -0.00658 1.98895 A12 1.86994 0.00066 0.01480 0.00887 0.02428 1.89422 A13 1.94773 -0.00006 -0.00459 -0.00608 -0.01102 1.93671 A14 1.79920 0.00024 0.01211 -0.00125 0.01113 1.81033 A15 1.91481 -0.00032 -0.00704 0.00452 -0.00167 1.91315 A16 2.09515 0.00008 -0.00050 0.00292 0.00240 2.09755 A17 1.77650 0.00007 -0.00215 0.00147 -0.00068 1.77582 A18 1.88166 -0.00003 0.00276 -0.00306 -0.00033 1.88133 A19 1.93774 -0.00009 -0.00083 0.00169 0.00086 1.93859 A20 1.97124 -0.00002 0.00238 -0.00230 0.00005 1.97129 A21 1.76377 -0.00004 -0.00247 -0.00090 -0.00336 1.76041 A22 1.90825 0.00003 -0.00074 0.00108 0.00034 1.90859 A23 1.94356 0.00006 0.00067 -0.00056 0.00012 1.94367 A24 1.96081 -0.00008 0.00042 -0.00014 0.00029 1.96110 A25 1.87696 -0.00004 -0.00077 0.00060 -0.00017 1.87679 A26 1.87566 0.00002 0.00061 -0.00082 -0.00022 1.87545 A27 1.89553 0.00000 -0.00025 -0.00014 -0.00040 1.89513 D1 1.28088 -0.00010 -0.04305 -0.01208 -0.05519 1.22569 D2 -1.87098 -0.00007 -0.03946 -0.00995 -0.04948 -1.92046 D3 -2.93467 0.00004 -0.02947 -0.00945 -0.03890 -2.97356 D4 0.19666 0.00007 -0.02588 -0.00732 -0.03319 0.16347 D5 -0.68393 -0.00018 -0.04311 -0.01197 -0.05502 -0.73895 D6 2.44739 -0.00015 -0.03952 -0.00984 -0.04931 2.39808 D7 -2.25960 0.00030 0.01608 0.01536 0.03117 -2.22843 D8 -0.04816 -0.00016 -0.00231 0.00255 0.00067 -0.04749 D9 2.07752 -0.00017 -0.00284 0.01503 0.01195 2.08946 D10 0.89246 0.00027 0.01235 0.01321 0.02535 0.91781 D11 3.10390 -0.00018 -0.00604 0.00041 -0.00515 3.09876 D12 -1.05360 -0.00020 -0.00657 0.01289 0.00613 -1.04748 D13 2.95523 0.00003 0.00855 -0.00145 0.00707 2.96230 D14 -1.18191 0.00003 0.00535 0.00381 0.00914 -1.17277 D15 0.66520 0.00001 0.00268 0.00245 0.00509 0.67029 D16 -0.19679 0.00006 0.01209 0.00072 0.01285 -0.18394 D17 1.94926 0.00006 0.00889 0.00597 0.01491 1.96417 D18 -2.48682 0.00003 0.00623 0.00462 0.01087 -2.47595 D19 3.09363 0.00004 -0.00155 0.00466 0.00310 3.09673 D20 -1.11790 0.00005 -0.00256 0.00575 0.00319 -1.11472 D21 1.01284 0.00004 -0.00209 0.00506 0.00296 1.01581 D22 1.02779 -0.00005 0.00250 -0.00101 0.00149 1.02927 D23 3.09944 -0.00004 0.00149 0.00008 0.00157 3.10101 D24 -1.05300 -0.00004 0.00196 -0.00061 0.00135 -1.05165 D25 -0.93910 0.00007 0.00466 0.00042 0.00509 -0.93401 D26 1.13256 0.00007 0.00365 0.00151 0.00517 1.13772 D27 -3.01988 0.00007 0.00412 0.00082 0.00495 -3.01494 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.094735 0.001800 NO RMS Displacement 0.023961 0.001200 NO Predicted change in Energy=-2.158906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055584 -0.154280 -0.019242 2 6 0 -0.015926 -0.019086 1.436212 3 6 0 1.271805 -0.046201 2.123496 4 1 0 1.242567 -0.792764 2.928464 5 1 0 2.120302 -0.216975 1.465033 6 1 0 1.403951 0.907775 2.656720 7 6 0 -1.267483 0.146350 2.173039 8 6 0 -1.278792 0.055063 3.693172 9 1 0 -2.286350 0.249007 4.058988 10 1 0 -0.991376 -0.941409 4.033872 11 1 0 -0.615805 0.785836 4.157673 12 1 0 -1.601034 1.150399 1.830234 13 1 0 -2.024157 -0.496550 1.699066 14 1 0 0.223628 -1.201857 -0.232053 15 1 0 -1.030141 0.040542 -0.461320 16 1 0 0.734427 0.435922 -0.494795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462258 0.000000 3 C 2.522889 1.459912 0.000000 4 H 3.283569 2.099809 1.098264 0.000000 5 H 2.634669 2.145568 1.087513 1.800995 0.000000 6 H 3.227844 2.089201 1.100846 1.729660 1.788390 7 C 2.522930 1.461739 2.547060 2.784413 3.479996 8 C 3.914343 2.587314 2.996611 2.767822 4.073383 9 H 4.665932 3.479318 4.061250 3.849238 5.134621 10 H 4.233558 2.924042 3.094014 2.496903 4.099547 11 H 4.317903 2.900708 2.897108 2.730656 3.967647 12 H 2.740650 2.008859 3.125869 3.614977 3.981385 13 H 2.635339 2.080879 3.353554 3.502949 4.160466 14 H 1.104837 2.058990 2.825390 3.345812 2.729005 15 H 1.087727 2.152398 3.462333 4.165361 3.701681 16 H 1.094809 2.121050 2.716002 3.672407 2.487539 6 7 8 9 10 6 H 0.000000 7 C 2.819624 0.000000 8 C 2.999743 1.522913 0.000000 9 H 4.002332 2.146027 1.089317 0.000000 10 H 3.324699 2.173052 1.091623 1.759170 0.000000 11 H 2.519354 2.184582 1.090570 1.757454 1.771935 12 H 3.126001 1.112153 2.184980 2.499903 3.098930 13 H 3.826377 1.100240 2.199160 2.488742 2.591498 14 H 3.766792 3.134572 4.386855 5.178613 4.443218 15 H 4.049577 2.647145 4.161951 4.696244 4.601357 16 H 3.256218 3.347960 4.662314 5.467813 5.038280 11 12 13 14 15 11 H 0.000000 12 H 2.553538 0.000000 13 H 3.110100 1.705485 0.000000 14 H 4.891346 3.621536 3.046180 0.000000 15 H 4.697045 2.609391 2.437992 1.779903 0.000000 16 H 4.857060 3.372034 3.645863 1.735589 1.808631 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 1.800613 -0.723087 0.045795 2 6 0 0.530564 -0.001408 -0.020180 3 6 0 0.535215 1.458497 -0.020761 4 1 0 -0.137723 1.827987 0.764614 5 1 0 1.525557 1.896995 0.077361 6 1 0 0.066339 1.809491 -0.952866 7 6 0 -0.718421 -0.757605 -0.090053 8 6 0 -2.054598 -0.045924 0.075492 9 1 0 -2.864110 -0.763513 -0.052437 10 1 0 -2.153616 0.387208 1.072605 11 1 0 -2.198130 0.744139 -0.662438 12 1 0 -0.639803 -1.232500 -1.092640 13 1 0 -0.616478 -1.636299 0.564189 14 1 0 2.187819 -0.558361 1.067362 15 1 0 1.717068 -1.794247 -0.123868 16 1 0 2.552843 -0.263741 -0.603633 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8323254 3.5026797 2.5775746 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 184.3075976834 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= 1.99D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001401 -0.000794 0.001125 Ang= 0.23 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) = -196.929564631 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000106536 0.000184985 0.000059740 2 6 -0.000245674 -0.000028462 -0.000207155 3 6 0.000866835 -0.001501198 -0.000688652 4 1 0.000017806 0.000390378 0.000272969 5 1 -0.000159909 0.000296867 0.000170469 6 1 -0.000548470 0.000352595 0.000428144 7 6 0.000115062 0.000434233 0.000009739 8 6 0.000034727 0.000022446 0.000066153 9 1 -0.000011238 -0.000063886 -0.000039598 10 1 0.000005161 0.000025253 0.000003636 11 1 0.000104374 0.000058771 -0.000075477 12 1 -0.000075840 -0.000095147 0.000087101 13 1 -0.000007750 -0.000025838 -0.000037910 14 1 0.000106211 -0.000151549 0.000035172 15 1 -0.000161497 0.000023006 -0.000080194 16 1 0.000066738 0.000077547 -0.000004139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501198 RMS 0.000321096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876630 RMS 0.000203376 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 10 11 12 13 DE= -1.77D-05 DEPred=-2.16D-06 R= 8.22D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.8120D+00 3.9896D-01 Trust test= 8.22D+00 RLast= 1.33D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00380 0.00487 0.00846 0.02183 Eigenvalues --- 0.03122 0.05007 0.05388 0.05688 0.05742 Eigenvalues --- 0.06295 0.07602 0.07701 0.11168 0.13646 Eigenvalues --- 0.14739 0.15516 0.15922 0.16002 0.16005 Eigenvalues --- 0.16031 0.16223 0.16305 0.16617 0.21875 Eigenvalues --- 0.24516 0.26756 0.29962 0.31884 0.32075 Eigenvalues --- 0.32767 0.33102 0.33254 0.34176 0.34590 Eigenvalues --- 0.34809 0.34861 0.34971 0.35610 0.37397 Eigenvalues --- 0.38892 0.40268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.06583238D-05. 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 8 DidBck=T Rises=F RFO-DIIS coefs: 0.72780 1.51999 -1.42099 0.29138 -0.11818 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02801800 RMS(Int)= 0.00077958 Iteration 2 RMS(Cart)= 0.00078249 RMS(Int)= 0.00005659 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76327 -0.00002 -0.00186 0.00163 -0.00023 2.76304 R2 2.08784 0.00016 0.00018 0.00046 0.00064 2.08848 R3 2.05551 0.00018 -0.00057 0.00093 0.00036 2.05587 R4 2.06889 0.00009 0.00089 -0.00003 0.00085 2.06974 R5 2.75883 0.00025 -0.00144 0.00191 0.00047 2.75931 R6 2.76229 -0.00009 -0.00150 0.00142 -0.00008 2.76221 R7 2.07542 -0.00007 0.00268 -0.00027 0.00241 2.07783 R8 2.05510 -0.00027 -0.00084 -0.00055 -0.00140 2.05370 R9 2.08030 0.00045 -0.00094 0.00056 -0.00039 2.07991 R10 2.87789 -0.00005 -0.00008 -0.00022 -0.00031 2.87758 R11 2.10167 -0.00009 0.00047 -0.00053 -0.00006 2.10160 R12 2.07915 0.00004 -0.00013 0.00014 0.00001 2.07916 R13 2.05851 -0.00001 -0.00000 -0.00004 -0.00004 2.05847 R14 2.06287 -0.00002 0.00036 -0.00036 -0.00000 2.06286 R15 2.06088 0.00007 0.00014 0.00006 0.00020 2.06108 A1 1.84682 -0.00010 0.00082 0.00010 0.00089 1.84771 A2 1.99574 0.00005 0.00252 -0.00102 0.00144 1.99719 A3 1.94221 -0.00006 -0.00478 0.00231 -0.00247 1.93974 A4 1.89438 0.00006 0.00251 0.00032 0.00275 1.89713 A5 1.81844 0.00003 -0.00183 -0.00063 -0.00243 1.81602 A6 1.95350 0.00002 0.00077 -0.00103 -0.00029 1.95321 A7 2.08379 0.00035 0.00010 0.00201 0.00210 2.08589 A8 2.08171 0.00022 0.00211 -0.00057 0.00152 2.08323 A9 2.11768 -0.00057 -0.00215 -0.00145 -0.00362 2.11406 A10 1.91154 0.00032 -0.00866 0.00019 -0.00850 1.90304 A11 1.98895 0.00031 0.00371 0.00157 0.00508 1.99403 A12 1.89422 -0.00088 0.00438 -0.00141 0.00289 1.89712 A13 1.93671 0.00010 -0.00039 -0.00058 -0.00113 1.93559 A14 1.81033 -0.00021 -0.00638 -0.00334 -0.00959 1.80074 A15 1.91315 0.00029 0.00701 0.00311 0.00991 1.92305 A16 2.09755 -0.00033 -0.00212 0.00120 -0.00092 2.09663 A17 1.77582 0.00022 -0.00022 0.00082 0.00059 1.77641 A18 1.88133 0.00007 0.00087 -0.00039 0.00046 1.88179 A19 1.93859 -0.00004 0.00048 -0.00075 -0.00027 1.93833 A20 1.97129 0.00017 0.00144 -0.00111 0.00033 1.97162 A21 1.76041 -0.00005 -0.00032 0.00027 -0.00005 1.76037 A22 1.90859 -0.00002 -0.00024 0.00065 0.00042 1.90900 A23 1.94367 0.00004 0.00064 -0.00056 0.00008 1.94376 A24 1.96110 -0.00016 0.00042 -0.00091 -0.00049 1.96061 A25 1.87679 -0.00001 -0.00054 0.00043 -0.00011 1.87668 A26 1.87545 0.00011 0.00029 0.00025 0.00053 1.87598 A27 1.89513 0.00004 -0.00063 0.00022 -0.00041 1.89472 D1 1.22569 -0.00002 -0.02860 0.00183 -0.02682 1.19887 D2 -1.92046 -0.00009 -0.02412 -0.00235 -0.02652 -1.94698 D3 -2.97356 0.00001 -0.02367 0.00170 -0.02195 -2.99551 D4 0.16347 -0.00006 -0.01920 -0.00248 -0.02165 0.14182 D5 -0.73895 0.00003 -0.02475 0.00143 -0.02330 -0.76225 D6 2.39808 -0.00005 -0.02028 -0.00275 -0.02301 2.37508 D7 -2.22843 -0.00034 0.06466 -0.00415 0.06039 -2.16805 D8 -0.04749 0.00028 0.05958 -0.00361 0.05594 0.00845 D9 2.08946 0.00021 0.07390 0.00042 0.07446 2.16392 D10 0.91781 -0.00027 0.06006 0.00012 0.06007 0.97789 D11 3.09876 0.00035 0.05498 0.00066 0.05563 -3.12880 D12 -1.04748 0.00028 0.06930 0.00469 0.07415 -0.97333 D13 2.96230 0.00013 0.00241 0.00353 0.00593 2.96823 D14 -1.17277 0.00005 0.00152 0.00397 0.00549 -1.16728 D15 0.67029 0.00010 0.00136 0.00446 0.00581 0.67611 D16 -0.18394 0.00006 0.00697 -0.00073 0.00625 -0.17770 D17 1.96417 -0.00002 0.00608 -0.00028 0.00581 1.96998 D18 -2.47595 0.00003 0.00592 0.00021 0.00613 -2.46982 D19 3.09673 0.00003 -0.00250 0.00234 -0.00016 3.09657 D20 -1.11472 0.00004 -0.00292 0.00295 0.00002 -1.11470 D21 1.01581 0.00001 -0.00297 0.00217 -0.00080 1.01501 D22 1.02927 0.00001 -0.00101 0.00096 -0.00005 1.02922 D23 3.10101 0.00002 -0.00144 0.00157 0.00013 3.10114 D24 -1.05165 -0.00001 -0.00148 0.00079 -0.00069 -1.05234 D25 -0.93401 -0.00000 -0.00177 0.00175 -0.00002 -0.93403 D26 1.13772 0.00000 -0.00220 0.00235 0.00016 1.13788 D27 -3.01494 -0.00003 -0.00224 0.00158 -0.00066 -3.01560 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.114583 0.001800 NO RMS Displacement 0.028037 0.001200 NO Predicted change in Energy=-2.513770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057411 -0.159503 -0.021836 2 6 0 -0.017284 -0.021434 1.433213 3 6 0 1.269175 -0.050698 2.123314 4 1 0 1.248285 -0.840929 2.887570 5 1 0 2.125959 -0.170091 1.465482 6 1 0 1.371922 0.870154 2.717355 7 6 0 -1.267158 0.149067 2.171662 8 6 0 -1.273644 0.068225 3.692251 9 1 0 -2.279870 0.264650 4.060341 10 1 0 -0.984994 -0.925812 4.038959 11 1 0 -0.608497 0.801970 4.149160 12 1 0 -1.601859 1.150791 1.823324 13 1 0 -2.025221 -0.496956 1.704183 14 1 0 0.245927 -1.200631 -0.235024 15 1 0 -1.035950 0.016072 -0.463651 16 1 0 0.720655 0.446897 -0.497744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462136 0.000000 3 C 2.524548 1.460162 0.000000 4 H 3.260955 2.094849 1.099540 0.000000 5 H 2.641843 2.148635 1.086773 1.800742 0.000000 6 H 3.256741 2.091374 1.100641 1.723968 1.793841 7 C 2.523913 1.461698 2.544648 2.796439 3.480489 8 C 3.914783 2.586451 2.990257 2.798964 4.070946 9 H 4.667269 3.478928 4.055520 3.878862 5.131630 10 H 4.235292 2.923059 3.084931 2.514048 4.107545 11 H 4.315708 2.898947 2.890804 2.781792 3.952756 12 H 2.739855 2.009272 3.126725 3.636329 3.971071 13 H 2.639184 2.081191 3.350801 3.497794 4.170866 14 H 1.105175 2.059807 2.816228 3.299197 2.736468 15 H 1.087918 2.153411 3.465610 4.145221 3.708623 16 H 1.095261 2.119547 2.723677 3.660224 2.491949 6 7 8 9 10 6 H 0.000000 7 C 2.789712 0.000000 8 C 2.931303 1.522750 0.000000 9 H 3.937745 2.146172 1.089295 0.000000 10 H 3.244563 2.172966 1.091620 1.759080 0.000000 11 H 2.444744 2.184174 1.090674 1.757866 1.771758 12 H 3.117920 1.112121 2.184619 2.499838 3.098683 13 H 3.799486 1.100246 2.199252 2.489250 2.591750 14 H 3.777904 3.146943 4.398020 5.193926 4.456189 15 H 4.079964 2.648777 4.163020 4.698471 4.600352 16 H 3.307590 3.341531 4.655822 5.460082 5.037384 11 12 13 14 15 11 H 0.000000 12 H 2.553029 0.000000 13 H 3.110021 1.705432 0.000000 14 H 4.895051 3.630468 3.068192 0.000000 15 H 4.698763 2.614975 2.437490 1.782091 0.000000 16 H 4.846281 3.358108 3.644061 1.734571 1.808987 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 1.804670 -0.718004 0.044461 2 6 0 0.531814 -0.001402 -0.020054 3 6 0 0.527714 1.458753 -0.022278 4 1 0 -0.099937 1.816889 0.806445 5 1 0 1.516490 1.907942 0.018064 6 1 0 -0.012204 1.808702 -0.915270 7 6 0 -0.715474 -0.760609 -0.086690 8 6 0 -2.052516 -0.049551 0.072938 9 1 0 -2.861341 -0.768510 -0.051423 10 1 0 -2.153182 0.389778 1.067167 11 1 0 -2.195380 0.736180 -0.669886 12 1 0 -0.635456 -1.241501 -1.086266 13 1 0 -0.612923 -1.635196 0.572949 14 1 0 2.207465 -0.527969 1.055922 15 1 0 1.723810 -1.792920 -0.102449 16 1 0 2.545407 -0.268512 -0.625510 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8410374 3.5050407 2.5789874 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 184.3389987969 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= 1.97D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.001063 -0.001344 -0.001757 Ang= 0.28 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) = -196.929587567 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000109342 -0.000383487 -0.000016996 2 6 0.000079123 0.000046449 0.000136935 3 6 0.000037651 -0.000061348 -0.000053800 4 1 -0.000002239 -0.000043425 -0.000068077 5 1 -0.000017559 -0.000070745 0.000020003 6 1 -0.000103280 0.000075760 -0.000064725 7 6 0.000003555 0.000302599 -0.000071133 8 6 -0.000004416 -0.000098769 0.000076596 9 1 0.000006894 -0.000015452 -0.000040395 10 1 0.000025959 0.000031880 0.000019027 11 1 -0.000026197 0.000039184 -0.000002826 12 1 -0.000025120 -0.000092532 0.000038786 13 1 -0.000016758 -0.000044504 -0.000020007 14 1 -0.000041248 0.000144896 -0.000042693 15 1 0.000049230 0.000069852 0.000047805 16 1 -0.000074939 0.000099640 0.000041500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383487 RMS 0.000092489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182554 RMS 0.000059548 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 11 12 13 14 DE= -2.29D-05 DEPred=-2.51D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.8120D+00 5.0672D-01 Trust test= 9.12D-01 RLast= 1.69D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00381 0.00484 0.00851 0.02192 Eigenvalues --- 0.03167 0.05022 0.05390 0.05716 0.05758 Eigenvalues --- 0.06311 0.07614 0.07747 0.11149 0.13617 Eigenvalues --- 0.14764 0.15508 0.15917 0.16005 0.16013 Eigenvalues --- 0.16046 0.16167 0.16223 0.16569 0.21815 Eigenvalues --- 0.24555 0.27057 0.30005 0.32058 0.32094 Eigenvalues --- 0.32765 0.33101 0.33243 0.34189 0.34587 Eigenvalues --- 0.34817 0.34861 0.34959 0.35707 0.37598 Eigenvalues --- 0.38632 0.40262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.49583319D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.73415 -0.24747 -0.82042 0.05889 0.48847 RFO-DIIS coefs: -0.30512 0.09150 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00997731 RMS(Int)= 0.00008550 Iteration 2 RMS(Cart)= 0.00005813 RMS(Int)= 0.00006246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76304 -0.00002 0.00222 -0.00147 0.00074 2.76378 R2 2.08848 -0.00014 -0.00099 -0.00023 -0.00122 2.08726 R3 2.05587 -0.00005 0.00023 -0.00038 -0.00015 2.05572 R4 2.06974 -0.00002 0.00074 -0.00021 0.00054 2.07028 R5 2.75931 -0.00015 0.00047 -0.00080 -0.00032 2.75898 R6 2.76221 0.00005 -0.00104 0.00057 -0.00046 2.76175 R7 2.07783 -0.00002 0.00029 0.00012 0.00041 2.07824 R8 2.05370 -0.00002 0.00086 -0.00038 0.00048 2.05419 R9 2.07991 0.00002 -0.00072 -0.00008 -0.00080 2.07911 R10 2.87758 0.00005 0.00003 0.00015 0.00018 2.87776 R11 2.10160 -0.00009 0.00013 -0.00033 -0.00019 2.10141 R12 2.07916 0.00005 0.00033 0.00008 0.00041 2.07958 R13 2.05847 -0.00002 0.00001 -0.00012 -0.00010 2.05837 R14 2.06286 -0.00002 -0.00009 -0.00000 -0.00009 2.06277 R15 2.06108 0.00001 0.00002 0.00004 0.00005 2.06113 A1 1.84771 0.00017 0.00537 0.00030 0.00568 1.85339 A2 1.99719 -0.00008 0.00020 -0.00123 -0.00104 1.99615 A3 1.93974 -0.00009 -0.00386 -0.00012 -0.00398 1.93576 A4 1.89713 0.00001 0.00131 0.00076 0.00208 1.89921 A5 1.81602 0.00003 -0.00006 0.00066 0.00061 1.81663 A6 1.95321 -0.00001 -0.00234 -0.00011 -0.00247 1.95073 A7 2.08589 -0.00007 -0.00174 0.00032 -0.00142 2.08447 A8 2.08323 -0.00004 0.00197 -0.00154 0.00044 2.08367 A9 2.11406 0.00011 -0.00024 0.00121 0.00098 2.11504 A10 1.90304 -0.00003 -0.00322 -0.00012 -0.00334 1.89971 A11 1.99403 0.00004 -0.00194 0.00109 -0.00065 1.99338 A12 1.89712 -0.00018 0.00601 -0.00312 0.00307 1.90018 A13 1.93559 -0.00003 -0.00288 0.00001 -0.00283 1.93276 A14 1.80074 0.00012 0.00418 -0.00053 0.00360 1.80434 A15 1.92305 0.00009 -0.00213 0.00243 0.00063 1.92368 A16 2.09663 0.00004 0.00017 0.00050 0.00066 2.09729 A17 1.77641 0.00005 0.00184 0.00006 0.00189 1.77830 A18 1.88179 -0.00006 -0.00010 -0.00114 -0.00124 1.88055 A19 1.93833 -0.00004 -0.00051 0.00063 0.00012 1.93845 A20 1.97162 0.00000 0.00027 -0.00059 -0.00032 1.97129 A21 1.76037 -0.00000 -0.00190 0.00068 -0.00122 1.75915 A22 1.90900 -0.00006 0.00048 -0.00107 -0.00059 1.90842 A23 1.94376 0.00005 0.00073 0.00021 0.00094 1.94470 A24 1.96061 -0.00001 -0.00124 0.00074 -0.00050 1.96011 A25 1.87668 0.00001 -0.00032 0.00040 0.00008 1.87676 A26 1.87598 0.00002 0.00054 -0.00053 0.00001 1.87600 A27 1.89472 -0.00001 -0.00017 0.00022 0.00005 1.89478 D1 1.19887 -0.00001 -0.01713 0.00006 -0.01706 1.18181 D2 -1.94698 -0.00002 -0.01558 -0.00047 -0.01606 -1.96305 D3 -2.99551 0.00006 -0.01166 0.00048 -0.01118 -3.00669 D4 0.14182 0.00006 -0.01011 -0.00005 -0.01018 0.13164 D5 -0.76225 -0.00010 -0.01814 -0.00082 -0.01894 -0.78119 D6 2.37508 -0.00010 -0.01659 -0.00135 -0.01794 2.35714 D7 -2.16805 0.00001 0.00981 -0.00158 0.00827 -2.15977 D8 0.00845 -0.00003 0.00224 -0.00088 0.00148 0.00993 D9 2.16392 -0.00002 0.00367 0.00068 0.00419 2.16812 D10 0.97789 0.00001 0.00825 -0.00104 0.00725 0.98514 D11 -3.12880 -0.00002 0.00068 -0.00033 0.00046 -3.12834 D12 -0.97333 -0.00002 0.00211 0.00122 0.00317 -0.97016 D13 2.96823 0.00002 0.00546 -0.00015 0.00531 2.97353 D14 -1.16728 0.00003 0.00640 0.00105 0.00745 -1.15983 D15 0.67611 0.00003 0.00502 0.00147 0.00648 0.68259 D16 -0.17770 0.00001 0.00701 -0.00069 0.00632 -0.17138 D17 1.96998 0.00003 0.00795 0.00051 0.00847 1.97845 D18 -2.46982 0.00003 0.00657 0.00093 0.00750 -2.46232 D19 3.09657 0.00005 0.01044 0.00120 0.01164 3.10821 D20 -1.11470 0.00006 0.01080 0.00114 0.01194 -1.10275 D21 1.01501 0.00007 0.01022 0.00211 0.01233 1.02734 D22 1.02922 -0.00002 0.00824 0.00018 0.00842 1.03765 D23 3.10114 -0.00001 0.00860 0.00012 0.00873 3.10986 D24 -1.05234 0.00001 0.00802 0.00110 0.00912 -1.04322 D25 -0.93403 0.00000 0.01074 -0.00070 0.01004 -0.92399 D26 1.13788 0.00001 0.01110 -0.00076 0.01035 1.14823 D27 -3.01560 0.00003 0.01052 0.00022 0.01074 -3.00486 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.030937 0.001800 NO RMS Displacement 0.009976 0.001200 NO Predicted change in Energy=-2.744182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057034 -0.159364 -0.021525 2 6 0 -0.017636 -0.022744 1.434075 3 6 0 1.269006 -0.056657 2.123260 4 1 0 1.245684 -0.854230 2.880091 5 1 0 2.124890 -0.176563 1.463928 6 1 0 1.376046 0.859865 2.722434 7 6 0 -1.267150 0.149438 2.172259 8 6 0 -1.274011 0.074126 3.693225 9 1 0 -2.283064 0.259569 4.059107 10 1 0 -0.973297 -0.914551 4.044818 11 1 0 -0.618731 0.818341 4.147518 12 1 0 -1.605545 1.148436 1.820017 13 1 0 -2.023824 -0.500251 1.707100 14 1 0 0.259862 -1.194139 -0.242439 15 1 0 -1.037459 0.008903 -0.461804 16 1 0 0.712298 0.461590 -0.493504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462529 0.000000 3 C 2.523695 1.459991 0.000000 4 H 3.255655 2.092441 1.099755 0.000000 5 H 2.639632 2.148247 1.087029 1.799375 0.000000 6 H 3.259120 2.093136 1.100218 1.726260 1.794098 7 C 2.524367 1.461454 2.544988 2.796911 3.480509 8 C 3.915983 2.586817 2.991460 2.805690 4.072485 9 H 4.667148 3.478887 4.057672 3.883643 5.133733 10 H 4.236153 2.919689 3.075109 2.506812 4.099315 11 H 4.318835 2.903707 2.902894 2.807117 3.964712 12 H 2.738523 2.010490 3.131653 3.641969 3.974741 13 H 2.640571 2.080228 3.348537 3.491546 4.168421 14 H 1.104529 2.063945 2.812253 3.292047 2.724973 15 H 1.087839 2.152998 3.465060 4.138358 3.707195 16 H 1.095546 2.117296 2.725061 3.660195 2.496837 6 7 8 9 10 6 H 0.000000 7 C 2.791753 0.000000 8 C 2.929612 1.522845 0.000000 9 H 3.941590 2.145788 1.089241 0.000000 10 H 3.227486 2.173683 1.091571 1.759047 0.000000 11 H 2.451882 2.183925 1.090702 1.757853 1.771773 12 H 3.128501 1.112018 2.184712 2.502527 3.099257 13 H 3.799992 1.100466 2.199277 2.485249 2.596185 14 H 3.775615 3.157171 4.410296 5.204136 4.469835 15 H 4.085158 2.647791 4.162269 4.696062 4.600710 16 H 3.307785 3.334958 4.650189 5.453372 5.033027 11 12 13 14 15 11 H 0.000000 12 H 2.549516 0.000000 13 H 3.109439 1.704663 0.000000 14 H 4.908536 3.636087 3.081786 0.000000 15 H 4.698551 2.613037 2.436453 1.782828 0.000000 16 H 4.841281 3.346122 3.640627 1.734696 1.807645 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 1.804549 -0.718481 0.043617 2 6 0 0.531261 -0.001737 -0.019667 3 6 0 0.529184 1.458250 -0.022097 4 1 0 -0.090995 1.813993 0.813538 5 1 0 1.519206 1.905534 0.015652 6 1 0 -0.014193 1.811879 -0.911011 7 6 0 -0.716269 -0.760317 -0.083497 8 6 0 -2.053566 -0.048290 0.070495 9 1 0 -2.861575 -0.770463 -0.039199 10 1 0 -2.151412 0.407157 1.057673 11 1 0 -2.200273 0.724884 -0.684693 12 1 0 -0.636235 -1.249557 -1.078897 13 1 0 -0.614256 -1.630384 0.582537 14 1 0 2.221787 -0.517194 1.046304 15 1 0 1.721150 -1.794586 -0.092164 16 1 0 2.535848 -0.277815 -0.642848 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8452155 3.5029171 2.5779050 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 184.3257384692 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= 1.96D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001120 -0.000384 0.000284 Ang= 0.14 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) = -196.929591043 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000232666 0.000028303 0.000041483 2 6 0.000126861 -0.000119663 -0.000140824 3 6 0.000278986 -0.000384732 -0.000299624 4 1 0.000024142 0.000161974 0.000151254 5 1 -0.000131277 0.000044195 0.000067986 6 1 -0.000182891 0.000036961 0.000173753 7 6 -0.000086155 0.000298671 0.000001511 8 6 0.000060788 -0.000017596 -0.000011833 9 1 -0.000012435 0.000011204 0.000001934 10 1 0.000002413 0.000004268 -0.000004603 11 1 0.000019761 0.000003138 0.000002423 12 1 -0.000008773 -0.000084153 0.000012821 13 1 0.000049025 -0.000075517 -0.000021632 14 1 0.000059824 0.000064819 0.000043181 15 1 0.000014316 0.000020226 -0.000012946 16 1 0.000018083 0.000007901 -0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384732 RMS 0.000119833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237899 RMS 0.000072694 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 11 12 13 14 15 DE= -3.48D-06 DEPred=-2.74D-07 R= 1.27D+01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 2.8120D+00 1.6443D-01 Trust test= 1.27D+01 RLast= 5.48D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00296 0.00485 0.00659 0.02202 Eigenvalues --- 0.03047 0.05047 0.05389 0.05730 0.05738 Eigenvalues --- 0.06267 0.07496 0.08206 0.11099 0.13444 Eigenvalues --- 0.14809 0.15494 0.15728 0.15971 0.16006 Eigenvalues --- 0.16036 0.16152 0.16370 0.16497 0.21837 Eigenvalues --- 0.25554 0.27139 0.29993 0.31936 0.32106 Eigenvalues --- 0.32575 0.33166 0.33231 0.34211 0.34585 Eigenvalues --- 0.34810 0.34871 0.34944 0.35713 0.37508 Eigenvalues --- 0.38517 0.40389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.03889209D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49592 0.10407 -0.60208 0.11756 -0.33615 RFO-DIIS coefs: 0.58182 -0.63698 0.27583 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00798289 RMS(Int)= 0.00007902 Iteration 2 RMS(Cart)= 0.00003657 RMS(Int)= 0.00006988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76378 -0.00007 0.00090 -0.00026 0.00064 2.76442 R2 2.08726 -0.00005 -0.00115 0.00000 -0.00115 2.08611 R3 2.05572 -0.00001 0.00015 -0.00034 -0.00019 2.05553 R4 2.07028 0.00002 0.00039 0.00008 0.00047 2.07075 R5 2.75898 0.00004 0.00009 -0.00004 0.00005 2.75903 R6 2.76175 -0.00001 -0.00059 0.00051 -0.00007 2.76167 R7 2.07824 -0.00001 0.00048 -0.00002 0.00047 2.07870 R8 2.05419 -0.00015 0.00002 0.00008 0.00010 2.05429 R9 2.07911 0.00011 -0.00078 -0.00010 -0.00088 2.07823 R10 2.87776 -0.00001 0.00001 -0.00006 -0.00005 2.87771 R11 2.10141 -0.00008 -0.00031 -0.00003 -0.00033 2.10107 R12 2.07958 0.00002 0.00033 0.00003 0.00036 2.07994 R13 2.05837 0.00001 -0.00003 0.00004 0.00001 2.05838 R14 2.06277 -0.00001 -0.00012 0.00003 -0.00009 2.06268 R15 2.06113 0.00001 0.00001 0.00002 0.00003 2.06116 A1 1.85339 -0.00006 0.00514 -0.00116 0.00398 1.85737 A2 1.99615 0.00005 -0.00099 0.00066 -0.00036 1.99579 A3 1.93576 -0.00002 -0.00307 0.00036 -0.00273 1.93302 A4 1.89921 0.00005 0.00248 -0.00044 0.00203 1.90124 A5 1.81663 -0.00001 -0.00039 -0.00001 -0.00038 1.81625 A6 1.95073 -0.00001 -0.00242 0.00041 -0.00205 1.94868 A7 2.08447 0.00023 -0.00017 0.00022 0.00007 2.08454 A8 2.08367 -0.00006 0.00052 -0.00093 -0.00040 2.08327 A9 2.11504 -0.00017 -0.00038 0.00071 0.00034 2.11538 A10 1.89971 0.00016 -0.00297 0.00051 -0.00253 1.89718 A11 1.99338 0.00004 -0.00120 0.00019 -0.00091 1.99247 A12 1.90018 -0.00024 0.00347 -0.00024 0.00347 1.90365 A13 1.93276 0.00003 -0.00259 0.00020 -0.00256 1.93021 A14 1.80434 -0.00014 0.00172 -0.00072 0.00108 1.80542 A15 1.92368 0.00013 0.00137 -0.00003 0.00168 1.92536 A16 2.09729 -0.00011 0.00005 0.00038 0.00042 2.09771 A17 1.77830 0.00006 0.00132 0.00017 0.00147 1.77978 A18 1.88055 -0.00002 -0.00127 -0.00041 -0.00168 1.87887 A19 1.93845 0.00001 0.00079 -0.00004 0.00074 1.93919 A20 1.97129 0.00007 -0.00024 -0.00026 -0.00050 1.97080 A21 1.75915 -0.00001 -0.00056 0.00018 -0.00038 1.75877 A22 1.90842 -0.00000 0.00001 -0.00024 -0.00023 1.90819 A23 1.94470 -0.00000 0.00020 0.00011 0.00031 1.94501 A24 1.96011 -0.00001 -0.00044 0.00040 -0.00004 1.96007 A25 1.87676 0.00001 0.00025 -0.00002 0.00023 1.87699 A26 1.87600 0.00001 0.00013 -0.00037 -0.00023 1.87576 A27 1.89478 0.00000 -0.00012 0.00008 -0.00004 1.89473 D1 1.18181 -0.00004 -0.01443 -0.00006 -0.01448 1.16733 D2 -1.96305 -0.00007 -0.01436 -0.00003 -0.01441 -1.97746 D3 -3.00669 0.00001 -0.00837 -0.00102 -0.00939 -3.01608 D4 0.13164 -0.00002 -0.00829 -0.00099 -0.00932 0.12232 D5 -0.78119 0.00002 -0.01531 0.00041 -0.01486 -0.79605 D6 2.35714 -0.00001 -0.01523 0.00043 -0.01479 2.34235 D7 -2.15977 -0.00014 0.00551 -0.00057 0.00485 -2.15492 D8 0.00993 0.00005 -0.00152 0.00022 -0.00110 0.00883 D9 2.16812 0.00007 0.00306 0.00013 0.00311 2.17123 D10 0.98514 -0.00011 0.00549 -0.00060 0.00478 0.98992 D11 -3.12834 0.00008 -0.00154 0.00019 -0.00117 -3.12951 D12 -0.97016 0.00010 0.00305 0.00011 0.00305 -0.96711 D13 2.97353 0.00004 0.00594 0.00004 0.00597 2.97950 D14 -1.15983 0.00004 0.00808 0.00036 0.00843 -1.15140 D15 0.68259 0.00006 0.00759 0.00050 0.00808 0.69066 D16 -0.17138 0.00001 0.00596 0.00006 0.00603 -0.16534 D17 1.97845 0.00001 0.00810 0.00039 0.00850 1.98695 D18 -2.46232 0.00003 0.00761 0.00052 0.00814 -2.45418 D19 3.10821 0.00002 0.00474 0.00025 0.00499 3.11321 D20 -1.10275 0.00003 0.00518 0.00014 0.00532 -1.09743 D21 1.02734 0.00002 0.00485 0.00061 0.00547 1.03281 D22 1.03765 0.00000 0.00224 -0.00024 0.00199 1.03964 D23 3.10986 0.00001 0.00268 -0.00035 0.00232 3.11219 D24 -1.04322 0.00000 0.00235 0.00012 0.00246 -1.04076 D25 -0.92399 -0.00004 0.00258 -0.00028 0.00230 -0.92169 D26 1.14823 -0.00003 0.00302 -0.00039 0.00263 1.15086 D27 -3.00486 -0.00004 0.00269 0.00009 0.00277 -3.00209 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.024572 0.001800 NO RMS Displacement 0.007983 0.001200 NO Predicted change in Energy=-1.901019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057280 -0.158411 -0.021577 2 6 0 -0.017629 -0.024062 1.434568 3 6 0 1.268940 -0.061166 2.123779 4 1 0 1.243380 -0.863927 2.875393 5 1 0 2.124014 -0.182597 1.463585 6 1 0 1.379458 0.851187 2.727808 7 6 0 -1.267122 0.148957 2.172514 8 6 0 -1.274019 0.079210 3.693717 9 1 0 -2.284452 0.259547 4.058359 10 1 0 -0.966822 -0.905963 4.049359 11 1 0 -0.624028 0.829618 4.145450 12 1 0 -1.609697 1.144743 1.815803 13 1 0 -2.021301 -0.505828 1.710002 14 1 0 0.271787 -1.187290 -0.249093 15 1 0 -1.039420 0.003160 -0.460298 16 1 0 0.704227 0.474593 -0.490809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462867 0.000000 3 C 2.524058 1.460017 0.000000 4 H 3.252984 2.090812 1.100002 0.000000 5 H 2.639003 2.147699 1.087084 1.798035 0.000000 6 H 3.262303 2.095325 1.099751 1.726823 1.794807 7 C 2.524327 1.461415 2.545219 2.796890 3.480274 8 C 3.916673 2.587071 2.991831 2.810064 4.072918 9 H 4.666997 3.478965 4.058577 3.886797 5.134482 10 H 4.237761 2.918192 3.069229 2.502988 4.094233 11 H 4.319898 2.906092 2.909291 2.822827 3.970984 12 H 2.735722 2.011498 3.136178 3.646578 3.978251 13 H 2.641295 2.079101 3.345836 3.484897 4.165193 14 H 1.103921 2.066779 2.809447 3.288004 2.715404 15 H 1.087741 2.152978 3.465562 4.133988 3.707175 16 H 1.095794 2.115847 2.728005 3.662464 2.503468 6 7 8 9 10 6 H 0.000000 7 C 2.793898 0.000000 8 C 2.927434 1.522817 0.000000 9 H 3.942669 2.145600 1.089247 0.000000 10 H 3.215448 2.173840 1.091521 1.759159 0.000000 11 H 2.454411 2.183884 1.090717 1.757718 1.771717 12 H 3.138945 1.111841 2.185086 2.503582 3.099589 13 H 3.800340 1.100657 2.199051 2.483914 2.597041 14 H 3.774158 3.165119 4.420327 5.213620 4.482185 15 H 4.090739 2.646659 4.161329 4.694049 4.600954 16 H 3.310174 3.329496 4.645432 5.447327 5.031050 11 12 13 14 15 11 H 0.000000 12 H 2.549138 0.000000 13 H 3.109211 1.704405 0.000000 14 H 4.917562 3.638977 3.092037 0.000000 15 H 4.697712 2.609418 2.435849 1.783548 0.000000 16 H 4.835825 3.335236 3.637760 1.734153 1.806511 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 1.804693 -0.718617 0.042364 2 6 0 0.531100 -0.001555 -0.018986 3 6 0 0.529121 1.458457 -0.021935 4 1 0 -0.086181 1.812004 0.818548 5 1 0 1.519655 1.904805 0.015052 6 1 0 -0.017647 1.815269 -0.906911 7 6 0 -0.716306 -0.760472 -0.080288 8 6 0 -2.054091 -0.048194 0.067911 9 1 0 -2.861372 -0.772342 -0.033902 10 1 0 -2.151601 0.417283 1.050377 11 1 0 -2.202387 0.717013 -0.695063 12 1 0 -0.635189 -1.257936 -1.071317 13 1 0 -0.614266 -1.625251 0.592906 14 1 0 2.234166 -0.507304 1.037121 15 1 0 1.719505 -1.795661 -0.083729 16 1 0 2.528211 -0.285598 -0.657480 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8454345 3.5021798 2.5770355 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 184.3143825114 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= 1.95D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000870 -0.000271 -0.000015 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) = -196.929589710 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000280048 0.000264704 0.000149884 2 6 0.000070950 -0.000011382 -0.000186627 3 6 0.000341986 -0.000903360 -0.000564303 4 1 0.000004690 0.000259249 0.000234815 5 1 -0.000098909 0.000214950 0.000090712 6 1 -0.000260669 0.000150586 0.000252310 7 6 -0.000055014 0.000249860 0.000031270 8 6 0.000071266 0.000043567 -0.000046333 9 1 -0.000009777 -0.000006081 0.000014619 10 1 -0.000018487 -0.000019881 0.000010886 11 1 0.000055459 -0.000003450 -0.000016389 12 1 -0.000039716 -0.000069304 0.000006516 13 1 0.000045746 -0.000053456 -0.000021536 14 1 0.000116342 -0.000084086 0.000059965 15 1 -0.000032965 -0.000021099 -0.000021676 16 1 0.000089146 -0.000010816 0.000005887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903360 RMS 0.000200496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436033 RMS 0.000112639 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= 1.33D-06 DEPred=-1.90D-06 R=-7.01D-01 Trust test=-7.01D-01 RLast= 4.05D-02 DXMaxT set to 8.36D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00244 0.00433 0.00550 0.02184 Eigenvalues --- 0.02909 0.05053 0.05390 0.05724 0.06095 Eigenvalues --- 0.06284 0.07320 0.08898 0.11113 0.13376 Eigenvalues --- 0.14312 0.15551 0.15771 0.15980 0.16012 Eigenvalues --- 0.16031 0.16211 0.16481 0.16554 0.21955 Eigenvalues --- 0.24972 0.26938 0.30019 0.31769 0.32268 Eigenvalues --- 0.32531 0.33006 0.33221 0.34236 0.34584 Eigenvalues --- 0.34817 0.34879 0.34931 0.35683 0.37474 Eigenvalues --- 0.39027 0.40309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.10054228D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33119 0.66881 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00757728 RMS(Int)= 0.00005347 Iteration 2 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76442 -0.00020 -0.00043 0.00011 -0.00032 2.76410 R2 2.08611 0.00010 0.00077 -0.00065 0.00011 2.08622 R3 2.05553 0.00003 0.00012 -0.00008 0.00004 2.05557 R4 2.07075 0.00005 -0.00031 0.00050 0.00019 2.07094 R5 2.75903 0.00000 -0.00003 -0.00018 -0.00021 2.75882 R6 2.76167 -0.00004 0.00005 0.00005 0.00010 2.76177 R7 2.07870 -0.00003 -0.00031 0.00086 0.00054 2.07925 R8 2.05429 -0.00016 -0.00007 -0.00051 -0.00058 2.05371 R9 2.07823 0.00024 0.00059 -0.00032 0.00027 2.07850 R10 2.87771 -0.00004 0.00004 -0.00004 -0.00001 2.87770 R11 2.10107 -0.00005 0.00022 -0.00052 -0.00029 2.10078 R12 2.07994 0.00001 -0.00024 0.00033 0.00009 2.08003 R13 2.05838 0.00001 -0.00001 0.00000 -0.00000 2.05837 R14 2.06268 0.00002 0.00006 -0.00007 -0.00000 2.06267 R15 2.06116 0.00002 -0.00002 0.00010 0.00008 2.06124 A1 1.85737 -0.00015 -0.00266 0.00274 0.00008 1.85745 A2 1.99579 0.00008 0.00024 0.00019 0.00044 1.99622 A3 1.93302 -0.00004 0.00183 -0.00267 -0.00084 1.93218 A4 1.90124 0.00006 -0.00136 0.00219 0.00083 1.90207 A5 1.81625 -0.00001 0.00026 -0.00074 -0.00049 1.81576 A6 1.94868 0.00004 0.00137 -0.00144 -0.00006 1.94861 A7 2.08454 0.00018 -0.00004 0.00085 0.00080 2.08534 A8 2.08327 0.00006 0.00027 0.00004 0.00031 2.08358 A9 2.11538 -0.00024 -0.00023 -0.00089 -0.00112 2.11426 A10 1.89718 0.00023 0.00169 -0.00300 -0.00131 1.89587 A11 1.99247 0.00015 0.00061 0.00127 0.00189 1.99436 A12 1.90365 -0.00044 -0.00232 0.00102 -0.00131 1.90235 A13 1.93021 0.00009 0.00171 -0.00117 0.00055 1.93075 A14 1.80542 -0.00019 -0.00072 -0.00254 -0.00327 1.80215 A15 1.92536 0.00011 -0.00112 0.00399 0.00287 1.92823 A16 2.09771 -0.00020 -0.00028 -0.00033 -0.00061 2.09710 A17 1.77978 0.00009 -0.00099 0.00194 0.00095 1.78073 A18 1.87887 0.00003 0.00112 -0.00158 -0.00046 1.87841 A19 1.93919 0.00003 -0.00049 0.00065 0.00016 1.93934 A20 1.97080 0.00010 0.00033 -0.00028 0.00005 1.97085 A21 1.75877 -0.00003 0.00025 -0.00014 0.00012 1.75889 A22 1.90819 0.00002 0.00015 -0.00016 -0.00000 1.90819 A23 1.94501 0.00001 -0.00021 0.00047 0.00026 1.94527 A24 1.96007 -0.00004 0.00003 -0.00026 -0.00023 1.95983 A25 1.87699 -0.00002 -0.00015 0.00012 -0.00003 1.87696 A26 1.87576 0.00002 0.00016 -0.00003 0.00012 1.87588 A27 1.89473 0.00001 0.00003 -0.00014 -0.00011 1.89462 D1 1.16733 -0.00004 0.00968 -0.01609 -0.00640 1.16092 D2 -1.97746 -0.00007 0.00964 -0.01626 -0.00662 -1.98408 D3 -3.01608 -0.00002 0.00628 -0.01132 -0.00504 -3.02112 D4 0.12232 -0.00005 0.00624 -0.01149 -0.00525 0.11706 D5 -0.79605 0.00006 0.00994 -0.01541 -0.00548 -0.80153 D6 2.34235 0.00003 0.00989 -0.01559 -0.00570 2.33665 D7 -2.15492 -0.00022 -0.00324 0.01729 0.01405 -2.14087 D8 0.00883 0.00018 0.00074 0.01436 0.01509 0.02392 D9 2.17123 0.00010 -0.00208 0.02129 0.01920 2.19043 D10 0.98992 -0.00019 -0.00320 0.01747 0.01427 1.00420 D11 -3.12951 0.00021 0.00078 0.01454 0.01531 -3.11420 D12 -0.96711 0.00013 -0.00204 0.02146 0.01942 -0.94769 D13 2.97950 0.00005 -0.00399 0.00705 0.00306 2.98256 D14 -1.15140 0.00004 -0.00564 0.00932 0.00368 -1.14772 D15 0.69066 0.00006 -0.00540 0.00943 0.00403 0.69470 D16 -0.16534 0.00002 -0.00403 0.00688 0.00284 -0.16250 D17 1.98695 0.00001 -0.00568 0.00914 0.00346 1.99040 D18 -2.45418 0.00003 -0.00545 0.00926 0.00381 -2.45037 D19 3.11321 0.00001 -0.00334 0.00512 0.00178 3.11499 D20 -1.09743 0.00001 -0.00356 0.00546 0.00190 -1.09553 D21 1.03281 -0.00001 -0.00366 0.00543 0.00178 1.03458 D22 1.03964 0.00001 -0.00133 0.00212 0.00079 1.04043 D23 3.11219 0.00001 -0.00155 0.00246 0.00091 3.11309 D24 -1.04076 -0.00001 -0.00165 0.00243 0.00079 -1.03997 D25 -0.92169 -0.00003 -0.00154 0.00206 0.00052 -0.92117 D26 1.15086 -0.00004 -0.00176 0.00240 0.00064 1.15150 D27 -3.00209 -0.00005 -0.00185 0.00237 0.00051 -3.00157 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.028979 0.001800 NO RMS Displacement 0.007580 0.001200 NO Predicted change in Energy=-4.053955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057722 -0.159094 -0.022365 2 6 0 -0.017941 -0.025117 1.433641 3 6 0 1.267927 -0.063756 2.123843 4 1 0 1.244586 -0.876535 2.865115 5 1 0 2.125497 -0.171097 1.464953 6 1 0 1.369143 0.839569 2.743143 7 6 0 -1.267025 0.149533 2.171995 8 6 0 -1.272031 0.083265 3.693358 9 1 0 -2.282384 0.262504 4.058752 10 1 0 -0.962456 -0.900374 4.051172 11 1 0 -0.622865 0.836061 4.142401 12 1 0 -1.611076 1.143923 1.813301 13 1 0 -2.020847 -0.507372 1.711807 14 1 0 0.276550 -1.186207 -0.250568 15 1 0 -1.040506 -0.001201 -0.461036 16 1 0 0.701186 0.477667 -0.490952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462698 0.000000 3 C 2.524410 1.459906 0.000000 4 H 3.247810 2.089977 1.100290 0.000000 5 H 2.641724 2.148631 1.086777 1.798360 0.000000 6 H 3.268227 2.094392 1.099896 1.724936 1.796465 7 C 2.524456 1.461465 2.544364 2.800253 3.480218 8 C 3.916616 2.586660 2.989377 2.817900 4.071079 9 H 4.667160 3.478741 4.056479 3.893802 5.132759 10 H 4.238130 2.917131 3.064169 2.505660 4.093388 11 H 4.319144 2.906019 2.908495 2.837573 3.966937 12 H 2.735038 2.012182 3.137448 3.652857 3.976506 13 H 2.642443 2.078840 3.344039 3.482736 4.167275 14 H 1.103981 2.066740 2.807232 3.277265 2.718836 15 H 1.087762 2.153140 3.466176 4.129301 3.709700 16 H 1.095893 2.115182 2.729741 3.659554 2.505020 6 7 8 9 10 6 H 0.000000 7 C 2.784194 0.000000 8 C 2.907009 1.522814 0.000000 9 H 3.923962 2.145593 1.089244 0.000000 10 H 3.189779 2.174023 1.091519 1.759134 0.000000 11 H 2.434344 2.183750 1.090760 1.757831 1.771680 12 H 3.136709 1.111685 2.185077 2.503918 3.099666 13 H 3.790769 1.100702 2.199118 2.483800 2.597551 14 H 3.776219 3.167907 4.423145 5.217005 4.485733 15 H 4.096347 2.647052 4.161697 4.694708 4.601590 16 H 3.322124 3.327584 4.643015 5.444979 5.029672 11 12 13 14 15 11 H 0.000000 12 H 2.548735 0.000000 13 H 3.109173 1.704402 0.000000 14 H 4.919013 3.640355 3.096734 0.000000 15 H 4.697560 2.609495 2.436908 1.784144 0.000000 16 H 4.832134 3.331671 3.637569 1.733949 1.806571 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 1.805982 -0.716720 0.041626 2 6 0 0.531538 -0.001425 -0.018636 3 6 0 0.526472 1.458469 -0.022036 4 1 0 -0.077264 1.809761 0.828102 5 1 0 1.515414 1.908627 -0.001176 6 1 0 -0.039128 1.812502 -0.896410 7 6 0 -0.715202 -0.761626 -0.078773 8 6 0 -2.053271 -0.049322 0.066679 9 1 0 -2.860245 -0.774260 -0.031865 10 1 0 -2.150987 0.420494 1.047055 11 1 0 -2.201854 0.712533 -0.699649 12 1 0 -0.633604 -1.262584 -1.067826 13 1 0 -0.612779 -1.623837 0.597722 14 1 0 2.239435 -0.499186 1.033378 15 1 0 1.722022 -1.794495 -0.079109 16 1 0 2.525885 -0.285810 -0.663382 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8493189 3.5034371 2.5778104 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 184.3339869432 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= 1.94D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 -0.000360 -0.000608 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) = -196.929594166 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000178680 0.000115235 0.000088089 2 6 0.000105336 -0.000027834 -0.000075046 3 6 0.000008663 -0.000333538 -0.000179257 4 1 0.000005229 0.000104977 0.000081736 5 1 -0.000010904 0.000075077 0.000012373 6 1 -0.000027268 0.000040988 0.000050572 7 6 -0.000042307 0.000146760 0.000062835 8 6 0.000014979 0.000019025 -0.000059568 9 1 -0.000000805 0.000009848 0.000025793 10 1 -0.000020050 -0.000016744 0.000006425 11 1 0.000014265 -0.000009125 0.000002841 12 1 -0.000039732 -0.000048164 -0.000015704 13 1 0.000029191 -0.000051096 -0.000008218 14 1 0.000080598 -0.000015049 0.000016432 15 1 0.000006108 -0.000005535 0.000001902 16 1 0.000055377 -0.000004824 -0.000011207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333538 RMS 0.000078221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102580 RMS 0.000035293 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -4.46D-06 DEPred=-4.05D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.4060D+00 1.3177D-01 Trust test= 1.10D+00 RLast= 4.39D-02 DXMaxT set to 8.36D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00201 0.00480 0.00500 0.02143 Eigenvalues --- 0.02825 0.05032 0.05381 0.05699 0.06001 Eigenvalues --- 0.06270 0.06747 0.07840 0.11123 0.13244 Eigenvalues --- 0.13990 0.15533 0.15749 0.15970 0.16018 Eigenvalues --- 0.16032 0.16232 0.16490 0.16644 0.21868 Eigenvalues --- 0.25025 0.27058 0.30006 0.31678 0.32175 Eigenvalues --- 0.32334 0.33034 0.33216 0.34166 0.34583 Eigenvalues --- 0.34814 0.34876 0.34940 0.35714 0.37482 Eigenvalues --- 0.39116 0.40407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.45199572D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19162 2.54139 -2.00000 0.52003 -0.47603 RFO-DIIS coefs: 0.22299 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00863674 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00003597 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76410 -0.00010 0.00049 -0.00053 -0.00004 2.76406 R2 2.08622 0.00004 -0.00090 0.00023 -0.00067 2.08555 R3 2.05557 -0.00001 -0.00007 -0.00011 -0.00018 2.05539 R4 2.07094 0.00004 0.00028 0.00025 0.00053 2.07147 R5 2.75882 -0.00003 0.00028 -0.00074 -0.00047 2.75836 R6 2.76177 0.00005 0.00045 0.00003 0.00049 2.76226 R7 2.07925 -0.00002 0.00043 -0.00010 0.00033 2.07958 R8 2.05371 -0.00002 -0.00038 0.00014 -0.00023 2.05348 R9 2.07850 0.00006 -0.00053 0.00054 0.00000 2.07851 R10 2.87770 -0.00003 -0.00011 0.00001 -0.00010 2.87761 R11 2.10078 -0.00003 -0.00061 -0.00006 -0.00067 2.10011 R12 2.08003 0.00001 0.00034 0.00007 0.00041 2.08044 R13 2.05837 0.00001 0.00003 0.00000 0.00003 2.05840 R14 2.06267 0.00001 -0.00015 0.00009 -0.00005 2.06262 R15 2.06124 0.00000 0.00005 0.00001 0.00007 2.06131 A1 1.85745 -0.00005 0.00252 0.00024 0.00276 1.86022 A2 1.99622 0.00003 -0.00039 0.00039 0.00003 1.99625 A3 1.93218 -0.00001 -0.00138 -0.00117 -0.00254 1.92965 A4 1.90207 0.00004 0.00171 0.00048 0.00222 1.90429 A5 1.81576 -0.00003 -0.00050 -0.00025 -0.00076 1.81500 A6 1.94861 0.00001 -0.00176 0.00029 -0.00144 1.94717 A7 2.08534 0.00000 0.00135 -0.00110 0.00025 2.08559 A8 2.08358 -0.00002 -0.00102 0.00077 -0.00025 2.08333 A9 2.11426 0.00001 -0.00034 0.00033 -0.00001 2.11425 A10 1.89587 0.00009 -0.00165 0.00089 -0.00073 1.89514 A11 1.99436 0.00003 -0.00018 0.00099 0.00086 1.99522 A12 1.90235 -0.00008 0.00157 -0.00206 -0.00051 1.90184 A13 1.93075 0.00003 -0.00194 0.00151 -0.00034 1.93041 A14 1.80215 -0.00007 -0.00136 0.00005 -0.00136 1.80079 A15 1.92823 -0.00001 0.00330 -0.00149 0.00181 1.93004 A16 2.09710 -0.00002 0.00027 -0.00034 -0.00007 2.09703 A17 1.78073 0.00002 0.00158 0.00102 0.00260 1.78333 A18 1.87841 -0.00002 -0.00201 -0.00029 -0.00230 1.87611 A19 1.93934 0.00001 0.00086 0.00012 0.00098 1.94032 A20 1.97085 0.00002 -0.00074 0.00007 -0.00068 1.97017 A21 1.75889 -0.00001 0.00031 -0.00054 -0.00022 1.75866 A22 1.90819 0.00003 -0.00021 0.00023 0.00003 1.90821 A23 1.94527 -0.00000 0.00007 0.00043 0.00050 1.94577 A24 1.95983 -0.00000 0.00007 -0.00036 -0.00029 1.95954 A25 1.87696 -0.00002 0.00041 -0.00042 -0.00001 1.87695 A26 1.87588 -0.00001 -0.00033 0.00014 -0.00019 1.87570 A27 1.89462 0.00000 -0.00001 -0.00004 -0.00005 1.89457 D1 1.16092 -0.00004 -0.00984 -0.00360 -0.01343 1.14749 D2 -1.98408 -0.00005 -0.01102 -0.00314 -0.01414 -1.99822 D3 -3.02112 -0.00001 -0.00609 -0.00260 -0.00869 -3.02981 D4 0.11706 -0.00002 -0.00727 -0.00213 -0.00940 0.10766 D5 -0.80153 0.00003 -0.00989 -0.00289 -0.01280 -0.81432 D6 2.33665 0.00002 -0.01107 -0.00242 -0.01351 2.32314 D7 -2.14087 -0.00008 0.00316 0.00020 0.00342 -2.13745 D8 0.02392 0.00005 -0.00050 0.00356 0.00303 0.02695 D9 2.19043 -0.00000 0.00493 0.00073 0.00563 2.19606 D10 1.00420 -0.00007 0.00436 -0.00027 0.00415 1.00834 D11 -3.11420 0.00006 0.00070 0.00309 0.00375 -3.11044 D12 -0.94769 0.00001 0.00613 0.00025 0.00636 -0.94133 D13 2.98256 0.00002 0.00637 0.00241 0.00879 2.99135 D14 -1.14772 0.00004 0.00901 0.00320 0.01221 -1.13551 D15 0.69470 0.00003 0.00934 0.00292 0.01226 0.70696 D16 -0.16250 0.00001 0.00518 0.00288 0.00806 -0.15444 D17 1.99040 0.00003 0.00782 0.00367 0.01149 2.00189 D18 -2.45037 0.00002 0.00815 0.00339 0.01154 -2.43883 D19 3.11499 0.00001 0.00338 0.00060 0.00397 3.11896 D20 -1.09553 0.00001 0.00380 0.00049 0.00429 -1.09125 D21 1.03458 0.00000 0.00388 0.00049 0.00437 1.03896 D22 1.04043 -0.00001 0.00022 -0.00065 -0.00043 1.04000 D23 3.11309 -0.00002 0.00064 -0.00076 -0.00012 3.11297 D24 -1.03997 -0.00002 0.00072 -0.00076 -0.00003 -1.04001 D25 -0.92117 -0.00002 -0.00025 -0.00011 -0.00036 -0.92153 D26 1.15150 -0.00002 0.00017 -0.00022 -0.00005 1.15145 D27 -3.00157 -0.00003 0.00025 -0.00021 0.00004 -3.00153 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024048 0.001800 NO RMS Displacement 0.008638 0.001200 NO Predicted change in Energy=-8.389917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057890 -0.157071 -0.022807 2 6 0 -0.018015 -0.027340 1.433560 3 6 0 1.267308 -0.070402 2.123992 4 1 0 1.242628 -0.887805 2.860379 5 1 0 2.125594 -0.174510 1.465720 6 1 0 1.367032 0.828312 2.750207 7 6 0 -1.267169 0.148543 2.172017 8 6 0 -1.270986 0.089382 3.693625 9 1 0 -2.282172 0.264488 4.058770 10 1 0 -0.955308 -0.890467 4.056384 11 1 0 -0.626158 0.848402 4.138511 12 1 0 -1.617330 1.138438 1.807938 13 1 0 -2.017543 -0.515483 1.715909 14 1 0 0.287359 -1.178674 -0.257593 15 1 0 -1.041912 -0.004435 -0.460326 16 1 0 0.694595 0.490393 -0.487727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462678 0.000000 3 C 2.524363 1.459660 0.000000 4 H 3.246241 2.089361 1.100464 0.000000 5 H 2.642654 2.148896 1.086654 1.798191 0.000000 6 H 3.269708 2.093813 1.099899 1.724144 1.797492 7 C 2.524481 1.461724 2.544369 2.801239 3.480525 8 C 3.917169 2.586784 2.988681 2.822668 4.070621 9 H 4.667377 3.478979 4.056393 3.897196 5.132741 10 H 4.240640 2.915941 3.057232 2.502271 4.088532 11 H 4.318619 2.907494 2.913366 2.853138 3.970176 12 H 2.731634 2.014201 3.143616 3.659598 3.981260 13 H 2.644207 2.077527 3.339892 3.475220 4.164666 14 H 1.103628 2.068532 2.803662 3.273972 2.712427 15 H 1.087666 2.153066 3.466345 4.126323 3.711020 16 H 1.096173 2.113577 2.731954 3.661910 2.511138 6 7 8 9 10 6 H 0.000000 7 C 2.781259 0.000000 8 C 2.897446 1.522763 0.000000 9 H 3.917515 2.145580 1.089261 0.000000 10 H 3.170735 2.174314 1.091491 1.759118 0.000000 11 H 2.429114 2.183529 1.090797 1.757753 1.771652 12 H 3.144911 1.111332 2.185472 2.504405 3.100039 13 H 3.785619 1.100921 2.198766 2.483421 2.597457 14 H 3.773666 3.175069 4.432667 5.226490 4.498632 15 H 4.099268 2.646388 4.161320 4.693910 4.603610 16 H 3.324241 3.322591 4.637675 5.439008 5.027714 11 12 13 14 15 11 H 0.000000 12 H 2.549140 0.000000 13 H 3.108881 1.704140 0.000000 14 H 4.926387 3.641877 3.105979 0.000000 15 H 4.695688 2.604282 2.439062 1.785189 0.000000 16 H 4.824380 3.321903 3.636412 1.733375 1.805840 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 1.806564 -0.716001 0.039547 2 6 0 0.531691 -0.001232 -0.017300 3 6 0 0.525684 1.458410 -0.021243 4 1 0 -0.073135 1.808956 0.832897 5 1 0 1.513947 1.910000 -0.006420 6 1 0 -0.047667 1.811210 -0.891057 7 6 0 -0.714915 -0.762378 -0.074462 8 6 0 -2.053395 -0.049387 0.063104 9 1 0 -2.859945 -0.775823 -0.027767 10 1 0 -2.151925 0.431316 1.038075 11 1 0 -2.202205 0.703772 -0.711780 12 1 0 -0.632059 -1.274453 -1.057301 13 1 0 -0.612603 -1.617019 0.611940 14 1 0 2.251661 -0.488413 1.023461 15 1 0 1.721857 -1.794611 -0.072008 16 1 0 2.518294 -0.291406 -0.677916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8529595 3.5033201 2.5774265 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 184.3370543962 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= 1.92D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001118 -0.000286 -0.000225 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) = -196.929595912 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000134329 0.000158210 0.000060476 2 6 -0.000026218 0.000043283 -0.000030342 3 6 -0.000111775 -0.000266176 0.000017185 4 1 -0.000001881 0.000072146 0.000032362 5 1 0.000034718 0.000082123 -0.000027873 6 1 0.000081791 0.000033735 -0.000012464 7 6 0.000081432 0.000033862 0.000093082 8 6 0.000002196 0.000039434 -0.000078407 9 1 0.000005272 0.000006218 0.000021081 10 1 -0.000028032 -0.000024966 0.000011983 11 1 0.000023025 -0.000013829 0.000002966 12 1 -0.000059837 -0.000026664 -0.000035432 13 1 0.000006025 -0.000037224 -0.000019974 14 1 0.000078386 -0.000058544 -0.000003197 15 1 -0.000016849 -0.000028315 -0.000019515 16 1 0.000066077 -0.000013292 -0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266176 RMS 0.000065648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082152 RMS 0.000031436 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -1.75D-06 DEPred=-8.39D-07 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.4060D+00 1.2798D-01 Trust test= 2.08D+00 RLast= 4.27D-02 DXMaxT set to 8.36D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00127 0.00386 0.00541 0.02225 Eigenvalues --- 0.02818 0.04996 0.05297 0.05448 0.05752 Eigenvalues --- 0.06269 0.06941 0.08114 0.11153 0.13303 Eigenvalues --- 0.14800 0.15504 0.15735 0.15959 0.16016 Eigenvalues --- 0.16041 0.16254 0.16481 0.17544 0.21775 Eigenvalues --- 0.25825 0.27032 0.30044 0.31799 0.32060 Eigenvalues --- 0.32363 0.33179 0.33337 0.34120 0.34586 Eigenvalues --- 0.34844 0.34870 0.35022 0.35717 0.37602 Eigenvalues --- 0.38790 0.40765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.27987072D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11114 -2.00000 0.41801 0.26800 0.20284 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01146231 RMS(Int)= 0.00005547 Iteration 2 RMS(Cart)= 0.00006628 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76406 -0.00003 -0.00021 0.00020 -0.00001 2.76405 R2 2.08555 0.00008 -0.00005 -0.00057 -0.00062 2.08493 R3 2.05539 0.00002 -0.00012 0.00002 -0.00010 2.05529 R4 2.07147 0.00004 0.00009 0.00052 0.00061 2.07207 R5 2.75836 0.00001 -0.00029 -0.00027 -0.00056 2.75780 R6 2.76226 -0.00003 0.00059 -0.00002 0.00057 2.76282 R7 2.07958 -0.00003 -0.00042 -0.00017 -0.00060 2.07898 R8 2.05348 0.00004 0.00011 -0.00018 -0.00007 2.05341 R9 2.07851 0.00003 0.00034 0.00049 0.00083 2.07934 R10 2.87761 -0.00004 -0.00011 -0.00020 -0.00032 2.87729 R11 2.10011 0.00001 -0.00028 -0.00084 -0.00112 2.09899 R12 2.08044 0.00003 0.00013 0.00066 0.00079 2.08123 R13 2.05840 0.00000 0.00005 -0.00001 0.00004 2.05844 R14 2.06262 0.00002 0.00001 -0.00004 -0.00004 2.06258 R15 2.06131 0.00000 -0.00002 0.00014 0.00012 2.06143 A1 1.86022 -0.00005 -0.00003 0.00270 0.00267 1.86289 A2 1.99625 0.00005 0.00002 0.00028 0.00031 1.99656 A3 1.92965 -0.00001 0.00002 -0.00267 -0.00265 1.92700 A4 1.90429 0.00001 0.00035 0.00195 0.00230 1.90660 A5 1.81500 -0.00003 -0.00036 -0.00060 -0.00096 1.81403 A6 1.94717 0.00002 -0.00008 -0.00141 -0.00147 1.94570 A7 2.08559 -0.00006 -0.00018 0.00024 0.00006 2.08565 A8 2.08333 0.00003 -0.00045 -0.00002 -0.00047 2.08287 A9 2.11425 0.00003 0.00063 -0.00023 0.00040 2.11465 A10 1.89514 0.00005 0.00222 0.00134 0.00357 1.89870 A11 1.99522 -0.00002 -0.00016 0.00041 0.00026 1.99547 A12 1.90184 0.00006 -0.00166 -0.00213 -0.00378 1.89807 A13 1.93041 0.00004 0.00091 0.00083 0.00174 1.93215 A14 1.80079 -0.00004 0.00015 -0.00071 -0.00055 1.80024 A15 1.93004 -0.00008 -0.00146 0.00013 -0.00132 1.92871 A16 2.09703 -0.00001 0.00013 -0.00042 -0.00030 2.09673 A17 1.78333 0.00001 0.00096 0.00355 0.00452 1.78784 A18 1.87611 -0.00002 -0.00111 -0.00291 -0.00403 1.87208 A19 1.94032 0.00002 0.00058 0.00122 0.00179 1.94211 A20 1.97017 0.00002 -0.00050 -0.00046 -0.00096 1.96921 A21 1.75866 -0.00002 0.00007 -0.00064 -0.00056 1.75810 A22 1.90821 0.00003 0.00026 -0.00020 0.00006 1.90827 A23 1.94577 0.00000 -0.00001 0.00077 0.00075 1.94653 A24 1.95954 -0.00000 0.00001 -0.00052 -0.00052 1.95903 A25 1.87695 -0.00002 -0.00011 -0.00010 -0.00020 1.87674 A26 1.87570 -0.00001 -0.00021 0.00005 -0.00016 1.87554 A27 1.89457 -0.00000 0.00005 -0.00001 0.00004 1.89461 D1 1.14749 -0.00004 0.00105 -0.01182 -0.01077 1.13672 D2 -1.99822 -0.00003 0.00022 -0.01244 -0.01221 -2.01044 D3 -3.02981 -0.00003 0.00151 -0.00730 -0.00579 -3.03560 D4 0.10766 -0.00002 0.00068 -0.00791 -0.00723 0.10043 D5 -0.81432 0.00003 0.00149 -0.01127 -0.00979 -0.82411 D6 2.32314 0.00004 0.00066 -0.01188 -0.01123 2.31191 D7 -2.13745 -0.00003 -0.01265 -0.00582 -0.01847 -2.15592 D8 0.02695 0.00004 -0.00983 -0.00340 -0.01324 0.01371 D9 2.19606 -0.00004 -0.01312 -0.00460 -0.01773 2.17834 D10 1.00834 -0.00004 -0.01180 -0.00519 -0.01700 0.99135 D11 -3.11044 0.00003 -0.00899 -0.00278 -0.01176 -3.12221 D12 -0.94133 -0.00005 -0.01227 -0.00398 -0.01625 -0.95758 D13 2.99135 0.00001 0.00315 0.01125 0.01440 3.00575 D14 -1.13551 0.00003 0.00482 0.01557 0.02040 -1.11511 D15 0.70696 0.00001 0.00492 0.01534 0.02026 0.72722 D16 -0.15444 0.00002 0.00231 0.01063 0.01293 -0.14150 D17 2.00189 0.00004 0.00397 0.01495 0.01893 2.02082 D18 -2.43883 0.00002 0.00408 0.01472 0.01879 -2.42004 D19 3.11896 0.00000 -0.00188 0.00402 0.00214 3.12110 D20 -1.09125 -0.00001 -0.00185 0.00424 0.00239 -1.08886 D21 1.03896 -0.00001 -0.00180 0.00442 0.00262 1.04158 D22 1.04000 -0.00002 -0.00383 -0.00166 -0.00549 1.03451 D23 3.11297 -0.00002 -0.00380 -0.00144 -0.00524 3.10773 D24 -1.04001 -0.00003 -0.00375 -0.00126 -0.00501 -1.04502 D25 -0.92153 -0.00001 -0.00398 -0.00135 -0.00533 -0.92686 D26 1.15145 -0.00002 -0.00395 -0.00113 -0.00508 1.14637 D27 -3.00153 -0.00002 -0.00390 -0.00095 -0.00485 -3.00638 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.038896 0.001800 NO RMS Displacement 0.011463 0.001200 NO Predicted change in Energy=-6.125898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057614 -0.150738 -0.023286 2 6 0 -0.018196 -0.030475 1.433901 3 6 0 1.266397 -0.080502 2.124594 4 1 0 1.236735 -0.889258 2.869820 5 1 0 2.124006 -0.195093 1.467239 6 1 0 1.371780 0.824512 2.741512 7 6 0 -1.267805 0.144954 2.172289 8 6 0 -1.269956 0.094761 3.694056 9 1 0 -2.281868 0.265891 4.059135 10 1 0 -0.947896 -0.880643 4.063075 11 1 0 -0.629559 0.860817 4.133400 12 1 0 -1.629161 1.127432 1.800938 13 1 0 -2.011453 -0.530826 1.721446 14 1 0 0.295982 -1.166811 -0.267889 15 1 0 -1.042041 0.000990 -0.460074 16 1 0 0.690682 0.506760 -0.481598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462673 0.000000 3 C 2.524149 1.459363 0.000000 4 H 3.254353 2.091465 1.100150 0.000000 5 H 2.642555 2.148777 1.086618 1.798985 0.000000 6 H 3.261654 2.091144 1.100338 1.723864 1.797000 7 C 2.524389 1.462023 2.544658 2.798011 3.480963 8 C 3.917738 2.586674 2.987811 2.816231 4.069607 9 H 4.667660 3.479065 4.056184 3.889654 5.132461 10 H 4.245434 2.915421 3.049759 2.489285 4.079819 11 H 4.316064 2.907827 2.918225 2.853498 3.975611 12 H 2.726036 2.017590 3.154063 3.663729 3.993331 13 H 2.646893 2.075115 3.333110 3.463807 4.156844 14 H 1.103298 2.070280 2.801026 3.287441 2.701217 15 H 1.087613 2.153228 3.466416 4.132016 3.711717 16 H 1.096495 2.111935 2.732867 3.671382 2.518925 6 7 8 9 10 6 H 0.000000 7 C 2.784461 0.000000 8 C 2.901490 1.522596 0.000000 9 H 3.923944 2.145493 1.089282 0.000000 10 H 3.167803 2.174687 1.091472 1.758988 0.000000 11 H 2.438038 2.183066 1.090860 1.757720 1.771713 12 H 3.159444 1.110740 2.186169 2.503544 3.100605 13 H 3.784672 1.101340 2.198265 2.484487 2.595526 14 H 3.765528 3.181293 4.443054 5.236515 4.515127 15 H 4.093272 2.645945 4.161434 4.693676 4.609232 16 H 3.309578 3.318085 4.631407 5.432525 5.026319 11 12 13 14 15 11 H 0.000000 12 H 2.551601 0.000000 13 H 3.108670 1.703610 0.000000 14 H 4.933483 3.640024 3.112264 0.000000 15 H 4.691423 2.593406 2.445734 1.786337 0.000000 16 H 4.813170 3.313137 3.637515 1.732714 1.805158 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 1.807055 -0.715273 0.035842 2 6 0 0.531644 -0.001010 -0.014819 3 6 0 0.524954 1.458333 -0.018758 4 1 0 -0.084717 1.812140 0.825902 5 1 0 1.512687 1.910647 0.004351 6 1 0 -0.038269 1.807099 -0.897329 7 6 0 -0.714749 -0.763384 -0.067742 8 6 0 -2.053572 -0.049119 0.057476 9 1 0 -2.859791 -0.776860 -0.025834 10 1 0 -2.155114 0.444615 1.025580 11 1 0 -2.200488 0.693476 -0.727981 12 1 0 -0.629993 -1.293143 -1.040323 13 1 0 -0.612623 -1.605834 0.634254 14 1 0 2.264260 -0.480223 1.012049 15 1 0 1.722048 -1.794423 -0.069563 16 1 0 2.510004 -0.294781 -0.693096 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8569237 3.5034515 2.5769073 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 184.3403562474 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= 1.90D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001461 0.000067 -0.000180 Ang= 0.17 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) = -196.929600021 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000066901 0.000189098 0.000026105 2 6 -0.000212501 0.000093820 -0.000042054 3 6 -0.000080973 -0.000219022 0.000111139 4 1 -0.000020532 0.000056066 -0.000000003 5 1 0.000060341 0.000087970 -0.000045098 6 1 0.000108429 0.000016008 -0.000029427 7 6 0.000254689 -0.000052422 0.000131406 8 6 -0.000041090 0.000063550 -0.000066402 9 1 0.000009362 -0.000000928 0.000024116 10 1 -0.000028511 -0.000024442 0.000015358 11 1 0.000027495 -0.000026093 -0.000007995 12 1 -0.000092829 -0.000002796 -0.000048107 13 1 -0.000029733 -0.000016172 -0.000029957 14 1 0.000065945 -0.000093213 -0.000012017 15 1 -0.000019815 -0.000049514 -0.000015824 16 1 0.000066623 -0.000021911 -0.000011239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254689 RMS 0.000082477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114196 RMS 0.000041672 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -4.11D-06 DEPred=-6.13D-07 R= 6.71D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 1.4060D+00 1.9643D-01 Trust test= 6.71D+00 RLast= 6.55D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00057 0.00333 0.00525 0.02256 Eigenvalues --- 0.02879 0.04946 0.05154 0.05416 0.05745 Eigenvalues --- 0.06301 0.07080 0.08106 0.11120 0.13295 Eigenvalues --- 0.15145 0.15531 0.15758 0.15971 0.16028 Eigenvalues --- 0.16034 0.16287 0.16487 0.17339 0.21880 Eigenvalues --- 0.26682 0.27379 0.29983 0.31918 0.32065 Eigenvalues --- 0.32461 0.33178 0.33748 0.34090 0.34601 Eigenvalues --- 0.34837 0.34875 0.35089 0.36031 0.37874 Eigenvalues --- 0.39370 0.41017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.68793440D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55771 -2.00000 0.96424 -0.52195 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01686127 RMS(Int)= 0.00011799 Iteration 2 RMS(Cart)= 0.00014170 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76405 0.00001 -0.00016 0.00018 0.00001 2.76407 R2 2.08493 0.00011 -0.00062 -0.00015 -0.00077 2.08416 R3 2.05529 0.00002 -0.00006 -0.00015 -0.00021 2.05509 R4 2.07207 0.00004 0.00081 0.00011 0.00092 2.07300 R5 2.75780 0.00008 -0.00078 0.00032 -0.00046 2.75734 R6 2.76282 -0.00008 0.00071 -0.00018 0.00054 2.76336 R7 2.07898 -0.00004 -0.00079 -0.00009 -0.00088 2.07810 R8 2.05341 0.00007 -0.00030 0.00028 -0.00002 2.05339 R9 2.07934 0.00001 0.00143 -0.00037 0.00106 2.08040 R10 2.87729 -0.00004 -0.00045 -0.00003 -0.00048 2.87681 R11 2.09899 0.00004 -0.00160 0.00012 -0.00148 2.09751 R12 2.08123 0.00004 0.00109 0.00023 0.00132 2.08256 R13 2.05844 -0.00000 0.00005 0.00000 0.00005 2.05849 R14 2.06258 0.00002 -0.00003 0.00001 -0.00003 2.06256 R15 2.06143 -0.00001 0.00020 -0.00008 0.00012 2.06155 A1 1.86289 -0.00005 0.00298 0.00076 0.00374 1.86662 A2 1.99656 0.00004 0.00070 -0.00017 0.00052 1.99708 A3 1.92700 0.00000 -0.00344 -0.00039 -0.00383 1.92317 A4 1.90660 -0.00001 0.00304 0.00024 0.00326 1.90986 A5 1.81403 -0.00003 -0.00142 -0.00021 -0.00163 1.81241 A6 1.94570 0.00003 -0.00169 -0.00017 -0.00187 1.94383 A7 2.08565 -0.00011 0.00041 -0.00071 -0.00030 2.08535 A8 2.08287 0.00011 -0.00046 0.00036 -0.00009 2.08277 A9 2.11465 -0.00000 0.00004 0.00035 0.00039 2.11504 A10 1.89870 0.00000 0.00520 -0.00062 0.00456 1.90326 A11 1.99547 -0.00002 0.00100 -0.00065 0.00033 1.99580 A12 1.89807 0.00010 -0.00634 0.00165 -0.00470 1.89337 A13 1.93215 0.00005 0.00315 -0.00043 0.00269 1.93484 A14 1.80024 -0.00002 -0.00196 0.00096 -0.00100 1.79924 A15 1.92871 -0.00010 -0.00137 -0.00070 -0.00208 1.92664 A16 2.09673 0.00003 -0.00075 0.00078 0.00000 2.09674 A17 1.78784 0.00000 0.00638 0.00052 0.00689 1.79473 A18 1.87208 -0.00001 -0.00549 -0.00045 -0.00596 1.86613 A19 1.94211 0.00000 0.00244 0.00016 0.00258 1.94469 A20 1.96921 0.00000 -0.00117 -0.00034 -0.00154 1.96767 A21 1.75810 -0.00003 -0.00071 -0.00088 -0.00157 1.75653 A22 1.90827 0.00004 0.00008 0.00028 0.00036 1.90863 A23 1.94653 0.00001 0.00109 -0.00001 0.00108 1.94761 A24 1.95903 -0.00001 -0.00080 -0.00007 -0.00086 1.95817 A25 1.87674 -0.00003 -0.00033 -0.00011 -0.00044 1.87630 A26 1.87554 -0.00000 -0.00010 0.00000 -0.00010 1.87544 A27 1.89461 -0.00000 0.00003 -0.00009 -0.00006 1.89454 D1 1.13672 -0.00003 -0.01418 -0.00282 -0.01701 1.11971 D2 -2.01044 -0.00001 -0.01623 -0.00192 -0.01816 -2.02860 D3 -3.03560 -0.00005 -0.00780 -0.00209 -0.00989 -3.04548 D4 0.10043 -0.00003 -0.00985 -0.00119 -0.01104 0.08939 D5 -0.82411 0.00003 -0.01244 -0.00279 -0.01523 -0.83934 D6 2.31191 0.00005 -0.01449 -0.00189 -0.01638 2.29553 D7 -2.15592 -0.00001 -0.02295 -0.00117 -0.02413 -2.18004 D8 0.01371 0.00004 -0.01408 -0.00270 -0.01677 -0.00306 D9 2.17834 -0.00003 -0.02008 -0.00280 -0.02287 2.15547 D10 0.99135 -0.00003 -0.02086 -0.00208 -0.02295 0.96840 D11 -3.12221 0.00002 -0.01199 -0.00361 -0.01560 -3.13781 D12 -0.95758 -0.00005 -0.01799 -0.00371 -0.02170 -0.97928 D13 3.00575 0.00000 0.02015 0.00157 0.02172 3.02747 D14 -1.11511 0.00003 0.02829 0.00273 0.03104 -1.08407 D15 0.72722 -0.00001 0.02825 0.00183 0.03005 0.75727 D16 -0.14150 0.00002 0.01807 0.00248 0.02055 -0.12096 D17 2.02082 0.00004 0.02621 0.00365 0.02987 2.05069 D18 -2.42004 0.00001 0.02616 0.00274 0.02888 -2.39115 D19 3.12110 -0.00000 0.00251 -0.00154 0.00097 3.12207 D20 -1.08886 -0.00001 0.00282 -0.00151 0.00132 -1.08754 D21 1.04158 -0.00002 0.00308 -0.00168 0.00140 1.04298 D22 1.03451 -0.00003 -0.00795 -0.00302 -0.01097 1.02354 D23 3.10773 -0.00004 -0.00764 -0.00298 -0.01062 3.09711 D24 -1.04502 -0.00004 -0.00738 -0.00316 -0.01054 -1.05556 D25 -0.92686 0.00001 -0.00788 -0.00182 -0.00969 -0.93655 D26 1.14637 -0.00000 -0.00756 -0.00178 -0.00934 1.13702 D27 -3.00638 -0.00001 -0.00730 -0.00196 -0.00926 -3.01565 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.052862 0.001800 NO RMS Displacement 0.016863 0.001200 NO Predicted change in Energy=-2.839932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056988 -0.141244 -0.024055 2 6 0 -0.018737 -0.034672 1.434236 3 6 0 1.264944 -0.095320 2.125264 4 1 0 1.228342 -0.893264 2.881074 5 1 0 2.121479 -0.223067 1.468956 6 1 0 1.378623 0.816861 2.731058 7 6 0 -1.268735 0.139409 2.172844 8 6 0 -1.268537 0.103365 3.694758 9 1 0 -2.281140 0.270202 4.059985 10 1 0 -0.938435 -0.865590 4.073489 11 1 0 -0.633467 0.878910 4.125259 12 1 0 -1.647934 1.109931 1.790358 13 1 0 -2.001988 -0.554199 1.730416 14 1 0 0.309768 -1.148737 -0.282543 15 1 0 -1.041974 0.008041 -0.460155 16 1 0 0.684813 0.531143 -0.472383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462680 0.000000 3 C 2.523725 1.459122 0.000000 4 H 3.264565 2.094212 1.099683 0.000000 5 H 2.642252 2.148772 1.086605 1.800259 0.000000 6 H 3.251091 2.087934 1.100900 1.723257 1.796158 7 C 2.524572 1.462307 2.544974 2.793456 3.481436 8 C 3.918833 2.586699 2.986856 2.808871 4.068532 9 H 4.668568 3.479364 4.056040 3.880715 5.132231 10 H 4.253410 2.915806 3.040358 2.473366 4.069336 11 H 4.311595 2.907599 2.924563 2.855684 3.982465 12 H 2.718206 2.022677 3.170119 3.670888 4.011067 13 H 2.651741 2.071453 3.322548 3.445869 4.144996 14 H 1.102891 2.072773 2.796353 3.304167 2.684570 15 H 1.087505 2.153499 3.466547 4.138900 3.712454 16 H 1.096982 2.109579 2.734370 3.683753 2.530147 6 7 8 9 10 6 H 0.000000 7 C 2.789095 0.000000 8 C 2.906071 1.522341 0.000000 9 H 3.931762 2.145547 1.089307 0.000000 10 H 3.162518 2.175218 1.091457 1.758711 0.000000 11 H 2.448705 2.182282 1.090924 1.757729 1.771713 12 H 3.182901 1.109955 2.187203 2.501460 3.101413 13 H 3.782806 1.102041 2.197494 2.486856 2.591930 14 H 3.753374 3.190598 4.458444 5.252023 4.540176 15 H 4.086235 2.646009 4.162177 4.694244 4.618212 16 H 3.290143 3.311651 4.622081 5.422852 5.025013 11 12 13 14 15 11 H 0.000000 12 H 2.556223 0.000000 13 H 3.108363 1.702433 0.000000 14 H 4.942647 3.637458 3.122450 0.000000 15 H 4.685223 2.578015 2.456897 1.787983 0.000000 16 H 4.795531 3.301015 3.639944 1.731674 1.804322 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 1.807837 -0.714319 0.030120 2 6 0 0.531564 -0.000996 -0.011490 3 6 0 0.524194 1.458103 -0.014987 4 1 0 -0.098864 1.815867 0.817544 5 1 0 1.511271 1.911209 0.017974 6 1 0 -0.026267 1.802192 -0.904130 7 6 0 -0.714716 -0.764552 -0.057422 8 6 0 -2.053994 -0.048611 0.048815 9 1 0 -2.859977 -0.777686 -0.024886 10 1 0 -2.160899 0.463203 1.006884 11 1 0 -2.196864 0.679119 -0.751255 12 1 0 -0.627468 -1.321497 -1.013560 13 1 0 -0.613234 -1.588104 0.667807 14 1 0 2.282844 -0.467489 0.994387 15 1 0 1.722689 -1.794287 -0.065198 16 1 0 2.497455 -0.300280 -0.715782 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8633747 3.5029910 2.5759357 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 184.3405038128 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= 1.86D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002128 0.000070 -0.000202 Ang= 0.25 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) = -196.929603212 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 0.000038111 0.000157764 -0.000001725 2 6 -0.000303051 0.000105522 0.000015523 3 6 -0.000080260 -0.000069781 0.000197856 4 1 -0.000026975 -0.000016590 -0.000046550 5 1 0.000073153 0.000055055 -0.000047276 6 1 0.000115515 0.000012356 -0.000062248 7 6 0.000320478 -0.000079992 0.000095406 8 6 -0.000045265 0.000047041 -0.000032141 9 1 0.000009516 -0.000001482 0.000002062 10 1 -0.000018536 -0.000018630 0.000011135 11 1 0.000025949 -0.000022717 -0.000008366 12 1 -0.000086998 0.000015061 -0.000045078 13 1 -0.000040617 -0.000014585 -0.000033172 14 1 0.000021528 -0.000106476 -0.000014638 15 1 -0.000035137 -0.000049199 -0.000028414 16 1 0.000032590 -0.000013347 -0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320478 RMS 0.000087484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153611 RMS 0.000045587 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -3.19D-06 DEPred=-2.84D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 1.4060D+00 2.8893D-01 Trust test= 1.12D+00 RLast= 9.63D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00049 0.00310 0.00511 0.02231 Eigenvalues --- 0.02867 0.05023 0.05148 0.05415 0.05737 Eigenvalues --- 0.06300 0.07186 0.07803 0.11094 0.13240 Eigenvalues --- 0.14970 0.15566 0.15756 0.16012 0.16017 Eigenvalues --- 0.16043 0.16272 0.16378 0.16698 0.21878 Eigenvalues --- 0.26228 0.27481 0.29967 0.31922 0.32101 Eigenvalues --- 0.32409 0.33161 0.33503 0.34105 0.34593 Eigenvalues --- 0.34822 0.34879 0.34973 0.36235 0.37838 Eigenvalues --- 0.39673 0.40922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.59287403D-06. 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: 1.99057 -2.00000 0.64938 0.50633 -0.14628 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00825640 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76407 0.00005 -0.00001 0.00008 0.00008 2.76414 R2 2.08416 0.00011 0.00013 -0.00024 -0.00012 2.08404 R3 2.05509 0.00004 -0.00003 0.00004 0.00001 2.05510 R4 2.07300 0.00002 0.00014 0.00020 0.00033 2.07333 R5 2.75734 0.00009 0.00025 -0.00009 0.00016 2.75750 R6 2.76336 -0.00015 -0.00020 -0.00025 -0.00045 2.76291 R7 2.07810 -0.00002 -0.00031 -0.00018 -0.00049 2.07761 R8 2.05339 0.00008 0.00004 0.00014 0.00019 2.05357 R9 2.08040 -0.00001 0.00025 0.00014 0.00039 2.08079 R10 2.87681 -0.00003 -0.00013 -0.00020 -0.00033 2.87648 R11 2.09751 0.00006 -0.00014 -0.00039 -0.00053 2.09698 R12 2.08256 0.00005 0.00038 0.00051 0.00088 2.08344 R13 2.05849 -0.00001 -0.00001 -0.00001 -0.00002 2.05848 R14 2.06256 0.00001 0.00003 0.00001 0.00004 2.06259 R15 2.06155 -0.00000 -0.00001 0.00005 0.00004 2.06158 A1 1.86662 -0.00004 0.00002 0.00117 0.00120 1.86783 A2 1.99708 0.00004 0.00026 0.00011 0.00038 1.99746 A3 1.92317 0.00000 -0.00033 -0.00111 -0.00144 1.92173 A4 1.90986 -0.00003 0.00023 0.00061 0.00086 1.91072 A5 1.81241 -0.00000 -0.00043 -0.00000 -0.00044 1.81196 A6 1.94383 0.00002 0.00014 -0.00068 -0.00053 1.94330 A7 2.08535 -0.00011 -0.00033 -0.00024 -0.00057 2.08478 A8 2.08277 0.00012 0.00051 -0.00008 0.00043 2.08321 A9 2.11504 -0.00001 -0.00018 0.00032 0.00014 2.11518 A10 1.90326 -0.00005 0.00099 0.00084 0.00183 1.90510 A11 1.99580 -0.00002 0.00003 -0.00032 -0.00028 1.99552 A12 1.89337 0.00012 -0.00085 -0.00045 -0.00130 1.89207 A13 1.93484 0.00003 0.00111 0.00022 0.00134 1.93618 A14 1.79924 0.00004 -0.00042 0.00088 0.00046 1.79970 A15 1.92664 -0.00010 -0.00095 -0.00106 -0.00201 1.92463 A16 2.09674 0.00004 0.00024 0.00004 0.00031 2.09704 A17 1.79473 -0.00000 0.00147 0.00227 0.00375 1.79848 A18 1.86613 -0.00001 -0.00107 -0.00212 -0.00318 1.86295 A19 1.94469 -0.00000 0.00041 0.00098 0.00140 1.94610 A20 1.96767 -0.00000 -0.00030 -0.00056 -0.00084 1.96683 A21 1.75653 -0.00003 -0.00089 -0.00051 -0.00142 1.75512 A22 1.90863 0.00001 0.00028 -0.00017 0.00011 1.90874 A23 1.94761 0.00001 0.00017 0.00032 0.00049 1.94810 A24 1.95817 -0.00001 -0.00026 -0.00016 -0.00042 1.95775 A25 1.87630 -0.00001 -0.00023 -0.00004 -0.00027 1.87603 A26 1.87544 0.00001 0.00015 0.00002 0.00017 1.87561 A27 1.89454 -0.00000 -0.00010 0.00002 -0.00009 1.89446 D1 1.11971 -0.00001 -0.00208 -0.00402 -0.00608 1.11363 D2 -2.02860 0.00002 -0.00153 -0.00367 -0.00520 -2.03380 D3 -3.04548 -0.00004 -0.00156 -0.00233 -0.00389 -3.04938 D4 0.08939 -0.00002 -0.00102 -0.00199 -0.00301 0.08638 D5 -0.83934 0.00001 -0.00140 -0.00409 -0.00550 -0.84484 D6 2.29553 0.00004 -0.00086 -0.00375 -0.00462 2.29092 D7 -2.18004 0.00004 -0.00443 -0.00665 -0.01108 -2.19112 D8 -0.00306 0.00002 -0.00213 -0.00593 -0.00807 -0.01112 D9 2.15547 -0.00003 -0.00398 -0.00788 -0.01187 2.14360 D10 0.96840 0.00001 -0.00499 -0.00700 -0.01198 0.95641 D11 -3.13781 -0.00000 -0.00269 -0.00628 -0.00897 3.13641 D12 -0.97928 -0.00006 -0.00454 -0.00823 -0.01277 -0.99205 D13 3.02747 -0.00001 0.00426 0.00640 0.01065 3.03812 D14 -1.08407 0.00001 0.00630 0.00969 0.01598 -1.06809 D15 0.75727 -0.00002 0.00549 0.00932 0.01482 0.77209 D16 -0.12096 0.00002 0.00481 0.00674 0.01155 -0.10941 D17 2.05069 0.00004 0.00685 0.01003 0.01687 2.06756 D18 -2.39115 0.00000 0.00604 0.00966 0.01572 -2.37544 D19 3.12207 -0.00000 -0.00237 -0.00032 -0.00269 3.11938 D20 -1.08754 -0.00001 -0.00238 -0.00028 -0.00265 -1.09020 D21 1.04298 -0.00001 -0.00258 -0.00014 -0.00272 1.04026 D22 1.02354 -0.00003 -0.00505 -0.00442 -0.00947 1.01407 D23 3.09711 -0.00003 -0.00505 -0.00438 -0.00943 3.08768 D24 -1.05556 -0.00004 -0.00525 -0.00424 -0.00949 -1.06505 D25 -0.93655 0.00001 -0.00401 -0.00406 -0.00808 -0.94463 D26 1.13702 0.00000 -0.00402 -0.00402 -0.00804 1.12899 D27 -3.01565 -0.00000 -0.00422 -0.00388 -0.00810 -3.02374 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.024660 0.001800 NO RMS Displacement 0.008258 0.001200 NO Predicted change in Energy=-5.922928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056404 -0.135918 -0.024328 2 6 0 -0.019246 -0.035744 1.434485 3 6 0 1.264184 -0.101759 2.125671 4 1 0 1.224006 -0.894774 2.886095 5 1 0 2.119842 -0.236116 1.469375 6 1 0 1.383530 0.813833 2.725575 7 6 0 -1.269165 0.136205 2.173255 8 6 0 -1.267950 0.107391 3.695147 9 1 0 -2.280568 0.274170 4.060333 10 1 0 -0.935924 -0.859001 4.078770 11 1 0 -0.633842 0.886229 4.121144 12 1 0 -1.659077 1.099838 1.784986 13 1 0 -1.996316 -0.567235 1.735140 14 1 0 0.314596 -1.140322 -0.288449 15 1 0 -1.041289 0.013170 -0.460740 16 1 0 0.683659 0.541804 -0.467899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462721 0.000000 3 C 2.523414 1.459208 0.000000 4 H 3.268926 2.095418 1.099423 0.000000 5 H 2.641446 2.148736 1.086704 1.800957 0.000000 6 H 3.246137 2.087217 1.101107 1.723529 1.795156 7 C 2.524720 1.462068 2.544945 2.790512 3.481298 8 C 3.919380 2.586569 2.986419 2.805127 4.068069 9 H 4.668997 3.479181 4.055799 3.876506 5.131964 10 H 4.258148 2.917240 3.037843 2.467600 4.066280 11 H 4.308498 2.906182 2.925839 2.854631 3.984258 12 H 2.714640 2.025202 3.178892 3.674654 4.020524 13 H 2.654246 2.069222 3.316631 3.435470 4.137998 14 H 1.102828 2.073655 2.794335 3.311352 2.677022 15 H 1.087511 2.153797 3.466689 4.142128 3.712174 16 H 1.097158 2.108721 2.734554 3.688496 2.533932 6 7 8 9 10 6 H 0.000000 7 C 2.793032 0.000000 8 C 2.910237 1.522165 0.000000 9 H 3.936805 2.145469 1.089299 0.000000 10 H 3.163761 2.175425 1.091476 1.758546 0.000000 11 H 2.454108 2.181844 1.090943 1.757846 1.771688 12 H 3.197493 1.109673 2.187840 2.499036 3.101845 13 H 3.783077 1.102507 2.197103 2.489032 2.588853 14 H 3.747757 3.193400 4.464334 5.258096 4.551434 15 H 4.083309 2.646694 4.163129 4.695107 4.623736 16 H 3.280563 3.309641 4.618273 5.418778 5.025685 11 12 13 14 15 11 H 0.000000 12 H 2.560150 0.000000 13 H 3.108361 1.701572 0.000000 14 H 4.944791 3.634947 3.124685 0.000000 15 H 4.682083 2.570174 2.463906 1.788478 0.000000 16 H 4.786831 3.297773 3.642199 1.731461 1.804149 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 1.808180 -0.713870 0.027067 2 6 0 0.531335 -0.001260 -0.010448 3 6 0 0.523924 1.457927 -0.012971 4 1 0 -0.105441 1.816895 0.813934 5 1 0 1.511015 1.910807 0.025458 6 1 0 -0.018846 1.801334 -0.907347 7 6 0 -0.714780 -0.764869 -0.052184 8 6 0 -2.054226 -0.048245 0.044368 9 1 0 -2.860065 -0.777676 -0.027227 10 1 0 -2.164989 0.470310 0.998387 11 1 0 -2.193769 0.673934 -0.761325 12 1 0 -0.626646 -1.336516 -0.999192 13 1 0 -0.613544 -1.578348 0.685056 14 1 0 2.289686 -0.463119 0.987017 15 1 0 1.723529 -1.794179 -0.064838 16 1 0 2.492474 -0.301541 -0.724920 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8667730 3.5027180 2.5755371 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 184.3413090436 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= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000893 0.000099 -0.000049 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) = -196.929604528 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000030397 0.000093868 -0.000021229 2 6 -0.000104679 0.000026743 0.000023028 3 6 -0.000015443 -0.000005847 0.000082424 4 1 -0.000008174 -0.000026302 -0.000031913 5 1 0.000031347 0.000009595 -0.000014985 6 1 0.000030958 0.000010817 -0.000031375 7 6 0.000117278 -0.000002787 0.000035884 8 6 -0.000024097 0.000005812 0.000001486 9 1 0.000002946 0.000002292 0.000003991 10 1 -0.000004955 -0.000000995 -0.000000731 11 1 0.000007028 -0.000007828 -0.000003329 12 1 -0.000035464 -0.000008509 -0.000011019 13 1 -0.000021212 -0.000005020 -0.000013220 14 1 0.000007725 -0.000056719 -0.000000918 15 1 -0.000019762 -0.000022759 -0.000011396 16 1 0.000006106 -0.000012361 -0.000006699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117278 RMS 0.000034487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055045 RMS 0.000018334 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -1.32D-06 DEPred=-5.92D-07 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 1.4060D+00 1.5422D-01 Trust test= 2.22D+00 RLast= 5.14D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00030 0.00056 0.00272 0.00511 0.02155 Eigenvalues --- 0.02847 0.04957 0.05078 0.05402 0.05721 Eigenvalues --- 0.06306 0.06601 0.07449 0.11087 0.13229 Eigenvalues --- 0.14466 0.15423 0.15756 0.15948 0.16018 Eigenvalues --- 0.16033 0.16224 0.16386 0.16742 0.21730 Eigenvalues --- 0.25028 0.27166 0.29972 0.31888 0.31988 Eigenvalues --- 0.32334 0.32944 0.33163 0.34124 0.34579 Eigenvalues --- 0.34793 0.34869 0.34897 0.35623 0.37232 Eigenvalues --- 0.38846 0.40487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.13816464D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93777 0.95434 -2.00000 1.10789 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00299793 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76414 0.00004 0.00002 0.00010 0.00012 2.76426 R2 2.08404 0.00006 0.00001 -0.00001 0.00001 2.08405 R3 2.05510 0.00002 -0.00007 0.00010 0.00002 2.05512 R4 2.07333 -0.00000 0.00013 -0.00003 0.00010 2.07343 R5 2.75750 0.00004 0.00020 -0.00004 0.00016 2.75767 R6 2.76291 -0.00003 -0.00012 -0.00017 -0.00029 2.76262 R7 2.07761 -0.00000 -0.00010 0.00008 -0.00002 2.07759 R8 2.05357 0.00003 0.00004 0.00005 0.00009 2.05366 R9 2.08079 -0.00000 0.00000 -0.00003 -0.00003 2.08076 R10 2.87648 -0.00000 -0.00006 -0.00004 -0.00010 2.87638 R11 2.09698 0.00001 -0.00005 -0.00011 -0.00016 2.09682 R12 2.08344 0.00002 0.00025 0.00012 0.00037 2.08381 R13 2.05848 -0.00000 -0.00000 -0.00001 -0.00001 2.05847 R14 2.06259 -0.00000 0.00001 -0.00001 0.00001 2.06260 R15 2.06158 -0.00000 -0.00003 0.00003 0.00001 2.06159 A1 1.86783 -0.00003 0.00030 0.00006 0.00036 1.86819 A2 1.99746 0.00001 0.00010 0.00004 0.00015 1.99761 A3 1.92173 0.00002 -0.00040 -0.00006 -0.00046 1.92127 A4 1.91072 -0.00001 0.00031 -0.00013 0.00019 1.91091 A5 1.81196 0.00000 -0.00035 0.00028 -0.00008 1.81188 A6 1.94330 0.00000 -0.00000 -0.00016 -0.00016 1.94315 A7 2.08478 -0.00005 -0.00030 -0.00001 -0.00031 2.08447 A8 2.08321 0.00004 0.00041 -0.00010 0.00031 2.08351 A9 2.11518 0.00000 -0.00010 0.00011 0.00000 2.11519 A10 1.90510 -0.00003 0.00000 -0.00024 -0.00023 1.90486 A11 1.99552 0.00000 0.00003 -0.00012 -0.00008 1.99544 A12 1.89207 0.00003 0.00007 0.00023 0.00031 1.89238 A13 1.93618 0.00000 0.00039 -0.00036 0.00004 1.93622 A14 1.79970 0.00003 -0.00031 0.00069 0.00037 1.80007 A15 1.92463 -0.00003 -0.00026 -0.00011 -0.00036 1.92427 A16 2.09704 0.00002 0.00032 -0.00008 0.00025 2.09730 A17 1.79848 0.00000 0.00091 0.00052 0.00144 1.79992 A18 1.86295 -0.00001 -0.00065 -0.00051 -0.00115 1.86180 A19 1.94610 -0.00000 0.00023 0.00026 0.00049 1.94659 A20 1.96683 -0.00001 -0.00026 -0.00012 -0.00036 1.96647 A21 1.75512 -0.00001 -0.00069 -0.00002 -0.00073 1.75439 A22 1.90874 0.00001 0.00024 -0.00021 0.00004 1.90878 A23 1.94810 -0.00000 0.00010 0.00005 0.00015 1.94825 A24 1.95775 -0.00000 -0.00017 0.00002 -0.00015 1.95760 A25 1.87603 -0.00000 -0.00015 0.00009 -0.00007 1.87596 A26 1.87561 0.00000 0.00008 0.00001 0.00008 1.87570 A27 1.89446 0.00000 -0.00010 0.00004 -0.00006 1.89440 D1 1.11363 0.00000 -0.00286 -0.00005 -0.00291 1.11072 D2 -2.03380 0.00001 -0.00234 0.00027 -0.00207 -2.03586 D3 -3.04938 -0.00002 -0.00217 -0.00014 -0.00231 -3.05168 D4 0.08638 -0.00001 -0.00165 0.00018 -0.00147 0.08492 D5 -0.84484 0.00001 -0.00240 -0.00037 -0.00278 -0.84762 D6 2.29092 0.00002 -0.00188 -0.00005 -0.00194 2.28898 D7 -2.19112 0.00003 -0.00037 0.00066 0.00030 -2.19082 D8 -0.01112 0.00001 0.00020 -0.00009 0.00011 -0.01101 D9 2.14360 -0.00001 -0.00003 -0.00015 -0.00018 2.14342 D10 0.95641 0.00002 -0.00090 0.00033 -0.00056 0.95585 D11 3.13641 -0.00000 -0.00032 -0.00042 -0.00075 3.13566 D12 -0.99205 -0.00002 -0.00056 -0.00047 -0.00104 -0.99309 D13 3.03812 -0.00001 0.00275 0.00092 0.00367 3.04179 D14 -1.06809 0.00001 0.00410 0.00166 0.00575 -1.06234 D15 0.77209 -0.00001 0.00344 0.00167 0.00513 0.77722 D16 -0.10941 0.00000 0.00328 0.00124 0.00452 -0.10489 D17 2.06756 0.00002 0.00463 0.00199 0.00661 2.07417 D18 -2.37544 0.00000 0.00397 0.00200 0.00598 -2.36946 D19 3.11938 0.00000 -0.00134 0.00024 -0.00110 3.11828 D20 -1.09020 0.00000 -0.00131 0.00025 -0.00106 -1.09126 D21 1.04026 -0.00000 -0.00149 0.00036 -0.00113 1.03913 D22 1.01407 -0.00001 -0.00311 -0.00066 -0.00377 1.01030 D23 3.08768 -0.00001 -0.00308 -0.00066 -0.00374 3.08394 D24 -1.06505 -0.00002 -0.00326 -0.00055 -0.00381 -1.06886 D25 -0.94463 0.00001 -0.00224 -0.00072 -0.00296 -0.94759 D26 1.12899 0.00001 -0.00221 -0.00072 -0.00292 1.12606 D27 -3.02374 0.00000 -0.00239 -0.00061 -0.00300 -3.02674 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008803 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-1.407134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056167 -0.134268 -0.024465 2 6 0 -0.019458 -0.035832 1.434542 3 6 0 1.263942 -0.103844 2.125771 4 1 0 1.222857 -0.897982 2.884960 5 1 0 2.119516 -0.238088 1.469267 6 1 0 1.384464 0.810881 2.726733 7 6 0 -1.269238 0.135283 2.173436 8 6 0 -1.267709 0.109441 3.695328 9 1 0 -2.280352 0.276236 4.060421 10 1 0 -0.934933 -0.855908 4.080931 11 1 0 -0.633983 0.889572 4.119532 12 1 0 -1.663382 1.096160 1.782860 13 1 0 -1.994120 -0.571893 1.737083 14 1 0 0.316848 -1.137513 -0.290162 15 1 0 -1.041119 0.013944 -0.461056 16 1 0 0.682867 0.545581 -0.466622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462784 0.000000 3 C 2.523317 1.459294 0.000000 4 H 3.268625 2.095318 1.099414 0.000000 5 H 2.641137 2.148796 1.086750 1.801012 0.000000 6 H 3.246200 2.087506 1.101091 1.723765 1.794954 7 C 2.524869 1.461914 2.544888 2.790061 3.481223 8 C 3.919705 2.586578 2.986345 2.806156 4.068097 9 H 4.669240 3.479118 4.055780 3.877237 5.132002 10 H 4.259961 2.917874 3.036989 2.467422 4.065974 11 H 4.307531 2.905715 2.926444 2.857861 3.984630 12 H 2.713579 2.026133 3.182266 3.677172 4.023540 13 H 2.655226 2.068376 3.314380 3.431165 4.135837 14 H 1.102831 2.073984 2.793241 3.310533 2.674727 15 H 1.087524 2.153964 3.466822 4.141620 3.712045 16 H 1.097210 2.108490 2.734941 3.688979 2.534909 6 7 8 9 10 6 H 0.000000 7 C 2.793691 0.000000 8 C 2.909333 1.522113 0.000000 9 H 3.936426 2.145445 1.089293 0.000000 10 H 3.160956 2.175490 1.091479 1.758500 0.000000 11 H 2.453611 2.181695 1.090946 1.757898 1.771655 12 H 3.203380 1.109587 2.188083 2.498042 3.101989 13 H 3.782367 1.102703 2.196956 2.489810 2.587695 14 H 3.746692 3.194525 4.466526 5.260391 4.555515 15 H 4.084184 2.647132 4.163652 4.695557 4.625750 16 H 3.280265 3.308922 4.617012 5.417318 5.026101 11 12 13 14 15 11 H 0.000000 12 H 2.561714 0.000000 13 H 3.108362 1.701141 0.000000 14 H 4.945559 3.634284 3.125735 0.000000 15 H 4.681268 2.567793 2.466421 1.788612 0.000000 16 H 4.783852 3.296694 3.642983 1.731448 1.804105 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 1.808373 -0.713702 0.025957 2 6 0 0.531241 -0.001415 -0.010346 3 6 0 0.523859 1.457859 -0.012408 4 1 0 -0.104651 1.816340 0.815346 5 1 0 1.511071 1.910648 0.025287 6 1 0 -0.019377 1.801876 -0.906247 7 6 0 -0.714825 -0.764905 -0.050273 8 6 0 -2.054371 -0.048110 0.042735 9 1 0 -2.860116 -0.777721 -0.027995 10 1 0 -2.166496 0.472981 0.995215 11 1 0 -2.192759 0.671974 -0.765033 12 1 0 -0.626526 -1.342224 -0.993719 13 1 0 -0.613658 -1.574596 0.691428 14 1 0 2.292246 -0.460940 0.984192 15 1 0 1.723955 -1.794213 -0.063930 16 1 0 2.490652 -0.302479 -0.728536 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8681369 3.5024027 2.5753062 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 184.3394897067 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= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 -0.000027 -0.000015 Ang= 0.04 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) = -196.929604696 A.U. after 7 cycles NFock= 7 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 -0.000001014 0.000043738 -0.000008384 2 6 0.000024558 -0.000008131 0.000002923 3 6 -0.000003411 0.000021339 0.000015732 4 1 0.000004678 -0.000016359 -0.000011211 5 1 0.000004695 -0.000012375 -0.000002217 6 1 -0.000003966 0.000001220 -0.000008554 7 6 -0.000015439 0.000025694 0.000003135 8 6 -0.000002254 -0.000013887 0.000005192 9 1 0.000000236 0.000003629 0.000003917 10 1 0.000001276 0.000004150 -0.000003469 11 1 -0.000001351 0.000001005 0.000000706 12 1 -0.000000267 -0.000014315 0.000002895 13 1 -0.000002844 -0.000001131 -0.000000576 14 1 0.000005896 -0.000021601 0.000005079 15 1 -0.000008973 -0.000004253 -0.000000679 16 1 -0.000001820 -0.000008722 -0.000004489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043738 RMS 0.000011372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025297 RMS 0.000006898 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-07 DEPred=-1.41D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.69D-02 DXMaxT set to 8.36D-01 ITU= 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00026 0.00059 0.00247 0.00495 0.02094 Eigenvalues --- 0.02850 0.04693 0.05132 0.05398 0.05718 Eigenvalues --- 0.05936 0.06400 0.07475 0.11102 0.13244 Eigenvalues --- 0.14754 0.15248 0.15727 0.15904 0.16022 Eigenvalues --- 0.16032 0.16242 0.16408 0.16840 0.21610 Eigenvalues --- 0.24945 0.27176 0.29987 0.31910 0.31970 Eigenvalues --- 0.32269 0.32825 0.33160 0.34095 0.34564 Eigenvalues --- 0.34792 0.34843 0.34886 0.35392 0.36983 Eigenvalues --- 0.38700 0.40411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.16333358D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97981 0.15711 -0.27447 0.13755 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128096 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76426 0.00001 0.00001 -0.00000 0.00000 2.76427 R2 2.08405 0.00002 0.00009 0.00004 0.00013 2.08418 R3 2.05512 0.00001 0.00003 -0.00001 0.00002 2.05514 R4 2.07343 -0.00000 -0.00008 -0.00002 -0.00011 2.07332 R5 2.75767 -0.00000 0.00008 -0.00004 0.00005 2.75771 R6 2.76262 0.00003 -0.00013 0.00016 0.00003 2.76265 R7 2.07759 0.00000 0.00005 0.00000 0.00005 2.07765 R8 2.05366 0.00001 0.00003 -0.00002 0.00001 2.05367 R9 2.08076 -0.00000 -0.00009 0.00002 -0.00008 2.08069 R10 2.87638 0.00000 0.00002 0.00002 0.00004 2.87642 R11 2.09682 -0.00001 0.00013 -0.00008 0.00006 2.09687 R12 2.08381 0.00000 -0.00007 0.00000 -0.00007 2.08374 R13 2.05847 0.00000 -0.00001 0.00001 0.00000 2.05847 R14 2.06260 -0.00000 0.00001 -0.00002 -0.00001 2.06259 R15 2.06159 -0.00000 -0.00001 -0.00000 -0.00001 2.06158 A1 1.86819 -0.00002 -0.00036 -0.00019 -0.00055 1.86765 A2 1.99761 -0.00000 -0.00002 0.00001 -0.00001 1.99760 A3 1.92127 0.00001 0.00034 0.00015 0.00049 1.92176 A4 1.91091 0.00000 -0.00034 0.00000 -0.00033 1.91057 A5 1.81188 0.00000 0.00016 -0.00004 0.00012 1.81200 A6 1.94315 0.00000 0.00019 0.00006 0.00025 1.94340 A7 2.08447 -0.00000 -0.00003 0.00004 0.00001 2.08448 A8 2.08351 -0.00001 0.00007 -0.00007 -0.00001 2.08350 A9 2.11519 0.00001 -0.00003 0.00004 0.00000 2.11519 A10 1.90486 -0.00000 -0.00037 0.00007 -0.00030 1.90456 A11 1.99544 0.00000 -0.00008 0.00005 -0.00003 1.99541 A12 1.89238 -0.00001 0.00046 -0.00017 0.00029 1.89267 A13 1.93622 -0.00001 -0.00019 -0.00004 -0.00022 1.93600 A14 1.80007 0.00001 0.00019 -0.00004 0.00015 1.80022 A15 1.92427 0.00001 0.00002 0.00012 0.00014 1.92441 A16 2.09730 0.00000 0.00004 -0.00000 0.00004 2.09733 A17 1.79992 0.00000 -0.00046 0.00010 -0.00036 1.79956 A18 1.86180 -0.00000 0.00041 -0.00007 0.00034 1.86214 A19 1.94659 0.00000 -0.00017 0.00005 -0.00012 1.94647 A20 1.96647 -0.00000 0.00010 -0.00006 0.00004 1.96651 A21 1.75439 -0.00000 0.00004 -0.00000 0.00003 1.75442 A22 1.90878 0.00000 -0.00003 0.00005 0.00002 1.90880 A23 1.94825 -0.00000 -0.00008 -0.00001 -0.00010 1.94815 A24 1.95760 -0.00000 0.00006 -0.00001 0.00006 1.95765 A25 1.87596 0.00000 0.00003 0.00002 0.00004 1.87600 A26 1.87570 -0.00000 0.00003 -0.00005 -0.00002 1.87568 A27 1.89440 0.00000 -0.00000 0.00000 0.00000 1.89440 D1 1.11072 0.00000 0.00157 0.00021 0.00178 1.11250 D2 -2.03586 0.00000 0.00183 0.00019 0.00202 -2.03384 D3 -3.05168 -0.00001 0.00087 0.00008 0.00095 -3.05073 D4 0.08492 -0.00001 0.00114 0.00006 0.00119 0.08611 D5 -0.84762 0.00000 0.00140 0.00029 0.00169 -0.84594 D6 2.28898 0.00001 0.00166 0.00027 0.00193 2.29091 D7 -2.19082 0.00001 0.00180 -0.00000 0.00179 -2.18903 D8 -0.01101 -0.00000 0.00120 0.00004 0.00124 -0.00977 D9 2.14342 -0.00000 0.00152 0.00010 0.00162 2.14504 D10 0.95585 0.00001 0.00153 0.00002 0.00155 0.95740 D11 3.13566 -0.00001 0.00093 0.00006 0.00099 3.13666 D12 -0.99309 -0.00000 0.00126 0.00012 0.00138 -0.99171 D13 3.04179 -0.00000 -0.00160 0.00004 -0.00156 3.04023 D14 -1.06234 0.00000 -0.00220 0.00019 -0.00201 -1.06435 D15 0.77722 -0.00000 -0.00221 0.00021 -0.00200 0.77522 D16 -0.10489 -0.00000 -0.00134 0.00002 -0.00131 -0.10620 D17 2.07417 0.00000 -0.00193 0.00017 -0.00176 2.07241 D18 -2.36946 0.00000 -0.00194 0.00019 -0.00175 -2.37121 D19 3.11828 0.00000 -0.00048 0.00020 -0.00028 3.11800 D20 -1.09126 0.00000 -0.00052 0.00025 -0.00027 -1.09153 D21 1.03913 0.00000 -0.00054 0.00024 -0.00030 1.03883 D22 1.01030 -0.00000 0.00029 0.00002 0.00031 1.01060 D23 3.08394 -0.00000 0.00025 0.00007 0.00031 3.08426 D24 -1.06886 -0.00000 0.00023 0.00006 0.00028 -1.06857 D25 -0.94759 -0.00000 0.00029 0.00003 0.00031 -0.94727 D26 1.12606 0.00000 0.00024 0.00008 0.00032 1.12638 D27 -3.02674 0.00000 0.00023 0.00007 0.00029 -3.02645 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003994 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-2.493146D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056177 -0.134773 -0.024427 2 6 0 -0.019370 -0.035381 1.434515 3 6 0 1.264113 -0.102706 2.125708 4 1 0 1.223529 -0.897677 2.884093 5 1 0 2.119764 -0.236002 1.469104 6 1 0 1.384040 0.811530 2.727460 7 6 0 -1.269172 0.135679 2.173414 8 6 0 -1.267854 0.108795 3.695313 9 1 0 -2.280431 0.275989 4.060411 10 1 0 -0.935730 -0.857060 4.080198 11 1 0 -0.633682 0.888192 4.120183 12 1 0 -1.662385 1.097265 1.783561 13 1 0 -1.994639 -0.570468 1.736460 14 1 0 0.315357 -1.138980 -0.288845 15 1 0 -1.041035 0.013899 -0.461092 16 1 0 0.683705 0.543467 -0.467498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462787 0.000000 3 C 2.523346 1.459318 0.000000 4 H 3.267898 2.095144 1.099443 0.000000 5 H 2.641136 2.148799 1.086754 1.800901 0.000000 6 H 3.246936 2.087708 1.101052 1.723858 1.795013 7 C 2.524878 1.461929 2.544924 2.790421 3.481247 8 C 3.919688 2.586640 2.986512 2.806787 4.068273 9 H 4.669254 3.479178 4.055895 3.878009 5.132126 10 H 4.259490 2.917963 3.037827 2.468748 4.066886 11 H 4.307872 2.905715 2.925993 2.857705 3.984155 12 H 2.714156 2.025887 3.181413 3.676882 4.022578 13 H 2.654842 2.068616 3.315084 3.432307 4.136623 14 H 1.102898 2.073630 2.793576 3.309160 2.676123 15 H 1.087532 2.153963 3.466820 4.141194 3.711975 16 H 1.097154 2.108800 2.734800 3.688017 2.533824 6 7 8 9 10 6 H 0.000000 7 C 2.793434 0.000000 8 C 2.909144 1.522137 0.000000 9 H 3.935977 2.145481 1.089295 0.000000 10 H 3.161554 2.175439 1.091475 1.758525 0.000000 11 H 2.452908 2.181750 1.090939 1.757881 1.771647 12 H 3.202077 1.109617 2.188041 2.498104 3.101927 13 H 3.782522 1.102667 2.196979 2.489762 2.587765 14 H 3.747621 3.193463 4.465088 5.258924 4.553376 15 H 4.084614 2.647169 4.163671 4.695614 4.625254 16 H 3.281781 3.309749 4.618064 5.418451 5.026488 11 12 13 14 15 11 H 0.000000 12 H 2.561590 0.000000 13 H 3.108380 1.701159 0.000000 14 H 4.944656 3.634160 3.124283 0.000000 15 H 4.681710 2.568701 2.465782 1.788463 0.000000 16 H 4.785516 3.298196 3.643049 1.731538 1.804221 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 1.808309 -0.713821 0.026313 2 6 0 0.531260 -0.001413 -0.010668 3 6 0 0.524003 1.457886 -0.012674 4 1 0 -0.103528 1.816093 0.815980 5 1 0 1.511296 1.910560 0.024360 6 1 0 -0.020090 1.802270 -0.905802 7 6 0 -0.714869 -0.764807 -0.051007 8 6 0 -2.054394 -0.048097 0.043339 9 1 0 -2.860192 -0.777572 -0.028217 10 1 0 -2.166173 0.471626 0.996603 11 1 0 -2.193005 0.673153 -0.763341 12 1 0 -0.626810 -1.340522 -0.995490 13 1 0 -0.613627 -1.575733 0.689279 14 1 0 2.290395 -0.462244 0.985837 15 1 0 1.723892 -1.794254 -0.064603 16 1 0 2.491986 -0.301865 -0.726431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8675849 3.5023277 2.5752878 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 184.3377479720 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= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000158 0.000005 0.000031 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) = -196.929604743 A.U. after 6 cycles NFock= 6 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 -0.000008690 0.000019463 0.000000911 2 6 0.000020608 -0.000003407 0.000003210 3 6 -0.000007304 0.000011029 0.000002771 4 1 0.000002876 -0.000007146 -0.000002258 5 1 0.000002299 -0.000007887 -0.000002729 6 1 -0.000003161 -0.000000566 -0.000002041 7 6 -0.000017836 0.000011950 0.000001750 8 6 0.000005025 -0.000008913 -0.000002558 9 1 0.000000540 0.000000943 0.000000275 10 1 0.000001533 0.000001689 -0.000000422 11 1 0.000000676 0.000002557 0.000001288 12 1 0.000003457 -0.000005921 0.000001147 13 1 -0.000000026 -0.000000086 -0.000000588 14 1 0.000005704 -0.000009293 0.000001284 15 1 -0.000006851 0.000000364 0.000000074 16 1 0.000001150 -0.000004777 -0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020608 RMS 0.000006573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010651 RMS 0.000003432 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.67D-08 DEPred=-2.49D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 7.02D-03 DXMaxT set to 8.36D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00027 0.00051 0.00254 0.00453 0.02058 Eigenvalues --- 0.02838 0.04629 0.05151 0.05395 0.05557 Eigenvalues --- 0.05734 0.06429 0.07382 0.11109 0.13238 Eigenvalues --- 0.14574 0.15112 0.15645 0.15904 0.16011 Eigenvalues --- 0.16065 0.16214 0.16393 0.16720 0.21944 Eigenvalues --- 0.25312 0.27007 0.30097 0.31847 0.31989 Eigenvalues --- 0.32161 0.32830 0.33153 0.33987 0.34573 Eigenvalues --- 0.34790 0.34832 0.34884 0.35390 0.36758 Eigenvalues --- 0.38746 0.39512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.58042331D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57649 -0.76606 0.24530 -0.05573 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079741 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76427 -0.00000 -0.00002 0.00000 -0.00001 2.76425 R2 2.08418 0.00001 0.00007 0.00002 0.00009 2.08426 R3 2.05514 0.00001 0.00000 0.00001 0.00002 2.05516 R4 2.07332 -0.00000 -0.00006 -0.00000 -0.00006 2.07326 R5 2.75771 -0.00001 0.00000 -0.00001 -0.00001 2.75771 R6 2.76265 0.00001 0.00005 -0.00002 0.00003 2.76267 R7 2.07765 0.00000 0.00001 0.00001 0.00001 2.07766 R8 2.05367 0.00000 -0.00000 0.00001 0.00001 2.05368 R9 2.08069 -0.00000 -0.00002 0.00000 -0.00002 2.08067 R10 2.87642 -0.00000 0.00003 -0.00002 0.00000 2.87643 R11 2.09687 -0.00001 0.00003 -0.00001 0.00003 2.09690 R12 2.08374 0.00000 -0.00006 0.00001 -0.00005 2.08369 R13 2.05847 0.00000 0.00000 -0.00000 0.00000 2.05847 R14 2.06259 -0.00000 -0.00000 0.00000 -0.00000 2.06259 R15 2.06158 0.00000 -0.00001 0.00001 0.00000 2.06158 A1 1.86765 -0.00001 -0.00032 -0.00004 -0.00036 1.86729 A2 1.99760 -0.00000 -0.00002 0.00000 -0.00001 1.99759 A3 1.92176 0.00001 0.00029 0.00003 0.00031 1.92208 A4 1.91057 0.00000 -0.00018 0.00000 -0.00018 1.91039 A5 1.81200 -0.00000 0.00006 -0.00003 0.00003 1.81203 A6 1.94340 0.00000 0.00015 0.00003 0.00018 1.94357 A7 2.08448 0.00001 0.00003 0.00001 0.00004 2.08452 A8 2.08350 -0.00001 -0.00004 -0.00001 -0.00004 2.08346 A9 2.11519 0.00000 0.00001 -0.00001 0.00000 2.11519 A10 1.90456 0.00000 -0.00003 -0.00001 -0.00004 1.90453 A11 1.99541 -0.00000 -0.00002 -0.00000 -0.00002 1.99539 A12 1.89267 -0.00000 0.00004 -0.00000 0.00003 1.89270 A13 1.93600 -0.00000 -0.00006 -0.00002 -0.00008 1.93592 A14 1.80022 0.00000 0.00004 0.00003 0.00007 1.80029 A15 1.92441 0.00000 0.00004 0.00001 0.00005 1.92446 A16 2.09733 -0.00001 -0.00001 -0.00005 -0.00005 2.09728 A17 1.79956 0.00000 -0.00027 0.00003 -0.00024 1.79931 A18 1.86214 0.00000 0.00024 -0.00002 0.00022 1.86236 A19 1.94647 0.00000 -0.00008 0.00003 -0.00005 1.94641 A20 1.96651 0.00000 0.00005 0.00002 0.00007 1.96658 A21 1.75442 -0.00000 0.00008 -0.00001 0.00007 1.75448 A22 1.90880 -0.00000 0.00001 -0.00002 -0.00001 1.90878 A23 1.94815 0.00000 -0.00006 0.00002 -0.00004 1.94812 A24 1.95765 -0.00000 0.00004 -0.00001 0.00003 1.95768 A25 1.87600 0.00000 0.00002 0.00000 0.00003 1.87603 A26 1.87568 -0.00000 -0.00002 0.00000 -0.00001 1.87566 A27 1.89440 0.00000 0.00001 0.00000 0.00001 1.89441 D1 1.11250 -0.00000 0.00124 0.00004 0.00128 1.11378 D2 -2.03384 0.00000 0.00127 0.00010 0.00136 -2.03248 D3 -3.05073 -0.00000 0.00077 0.00002 0.00079 -3.04995 D4 0.08611 -0.00000 0.00080 0.00007 0.00087 0.08698 D5 -0.84594 0.00000 0.00119 0.00008 0.00128 -0.84466 D6 2.29091 0.00000 0.00122 0.00014 0.00136 2.29227 D7 -2.18903 0.00000 0.00036 0.00006 0.00042 -2.18861 D8 -0.00977 -0.00000 0.00024 0.00002 0.00027 -0.00951 D9 2.14504 0.00000 0.00031 0.00003 0.00034 2.14538 D10 0.95740 0.00000 0.00033 0.00000 0.00033 0.95773 D11 3.13666 -0.00000 0.00021 -0.00003 0.00018 3.13684 D12 -0.99171 -0.00000 0.00028 -0.00003 0.00025 -0.99146 D13 3.04023 -0.00000 -0.00100 0.00005 -0.00095 3.03927 D14 -1.06435 0.00000 -0.00136 0.00008 -0.00128 -1.06562 D15 0.77522 -0.00000 -0.00130 0.00007 -0.00123 0.77399 D16 -0.10620 -0.00000 -0.00097 0.00010 -0.00087 -0.10707 D17 2.07241 0.00000 -0.00133 0.00014 -0.00119 2.07122 D18 -2.37121 0.00000 -0.00127 0.00013 -0.00114 -2.37235 D19 3.11800 0.00000 -0.00010 0.00014 0.00003 3.11803 D20 -1.09153 0.00000 -0.00010 0.00014 0.00003 -1.09150 D21 1.03883 0.00000 -0.00011 0.00015 0.00004 1.03887 D22 1.01060 0.00000 0.00036 0.00011 0.00047 1.01107 D23 3.08426 0.00000 0.00036 0.00011 0.00047 3.08473 D24 -1.06857 0.00000 0.00036 0.00012 0.00048 -1.06810 D25 -0.94727 -0.00000 0.00029 0.00009 0.00038 -0.94689 D26 1.12638 -0.00000 0.00029 0.00009 0.00038 1.12676 D27 -3.02645 -0.00000 0.00028 0.00010 0.00039 -3.02606 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002619 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-5.228894D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056198 -0.135026 -0.024390 2 6 0 -0.019320 -0.035133 1.434509 3 6 0 1.264182 -0.102046 2.125701 4 1 0 1.223821 -0.897062 2.884062 5 1 0 2.119856 -0.235190 1.469087 6 1 0 1.383870 0.812234 2.727418 7 6 0 -1.269157 0.135906 2.173381 8 6 0 -1.267904 0.108289 3.695269 9 1 0 -2.280462 0.275539 4.060395 10 1 0 -0.936012 -0.857840 4.079662 11 1 0 -0.633583 0.887330 4.120571 12 1 0 -1.661700 1.097985 1.784031 13 1 0 -1.995001 -0.569549 1.736005 14 1 0 0.314264 -1.139879 -0.288052 15 1 0 -1.040975 0.014133 -0.461097 16 1 0 0.684352 0.542081 -0.467995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462780 0.000000 3 C 2.523368 1.459315 0.000000 4 H 3.267758 2.095120 1.099450 0.000000 5 H 2.641158 2.148788 1.086760 1.800863 0.000000 6 H 3.247083 2.087723 1.101044 1.723905 1.795040 7 C 2.524851 1.461943 2.544936 2.790525 3.481257 8 C 3.919604 2.586613 2.986510 2.806685 4.068265 9 H 4.669195 3.479160 4.055873 3.877983 5.132106 10 H 4.259082 2.917877 3.038098 2.468983 4.067077 11 H 4.308049 2.905716 2.925727 2.857089 3.983948 12 H 2.714469 2.025718 3.180817 3.676482 4.022028 13 H 2.654573 2.068772 3.315523 3.433091 4.137038 14 H 1.102945 2.073393 2.793859 3.308862 2.676969 15 H 1.087542 2.153956 3.466810 4.141216 3.711957 16 H 1.097121 2.108993 2.734659 3.687607 2.533202 6 7 8 9 10 6 H 0.000000 7 C 2.793372 0.000000 8 C 2.909326 1.522139 0.000000 9 H 3.936013 2.145473 1.089295 0.000000 10 H 3.162208 2.175413 1.091474 1.758541 0.000000 11 H 2.452882 2.181774 1.090940 1.757873 1.771653 12 H 3.201114 1.109630 2.188014 2.498222 3.101902 13 H 3.782723 1.102640 2.197009 2.489668 2.587914 14 H 3.748048 3.192727 4.464082 5.257851 4.551886 15 H 4.084540 2.647143 4.163620 4.695587 4.624916 16 H 3.282221 3.310293 4.618684 5.419176 5.026583 11 12 13 14 15 11 H 0.000000 12 H 2.561409 0.000000 13 H 3.108393 1.701195 0.000000 14 H 4.944082 3.634006 3.123266 0.000000 15 H 4.681892 2.569169 2.465381 1.788396 0.000000 16 H 4.786552 3.299183 3.643112 1.731569 1.804309 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 1.808263 -0.713859 0.026535 2 6 0 0.531266 -0.001393 -0.010833 3 6 0 0.524017 1.457903 -0.012816 4 1 0 -0.103438 1.816063 0.815925 5 1 0 1.511326 1.910554 0.024271 6 1 0 -0.020086 1.802336 -0.905909 7 6 0 -0.714869 -0.764791 -0.051470 8 6 0 -2.054350 -0.048108 0.043727 9 1 0 -2.860178 -0.777516 -0.028162 10 1 0 -2.165842 0.470912 0.997405 11 1 0 -2.193170 0.673736 -0.762387 12 1 0 -0.626922 -1.339423 -0.996638 13 1 0 -0.613554 -1.576503 0.687903 14 1 0 2.289168 -0.463138 0.986929 15 1 0 1.723866 -1.794233 -0.065203 16 1 0 2.492871 -0.301300 -0.724984 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8672225 3.5024238 2.5753526 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 184.3381085027 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= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000013 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.929604756 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 -0.000004640 0.000004544 0.000001815 2 6 0.000004590 -0.000001467 -0.000002964 3 6 -0.000001030 0.000001278 -0.000001548 4 1 0.000000647 -0.000000938 -0.000000178 5 1 -0.000000054 -0.000001866 -0.000000958 6 1 0.000000065 -0.000001562 0.000000026 7 6 -0.000003263 0.000002594 0.000002085 8 6 0.000000230 -0.000001397 -0.000000789 9 1 0.000000757 -0.000000288 0.000001920 10 1 0.000000517 0.000000444 0.000000498 11 1 0.000000688 0.000000290 0.000000172 12 1 0.000001137 0.000000149 0.000001064 13 1 0.000000173 0.000000007 0.000000171 14 1 0.000001138 -0.000001517 -0.000000797 15 1 -0.000001781 0.000000796 0.000000585 16 1 0.000000826 -0.000001065 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004640 RMS 0.000001675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003678 RMS 0.000000858 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.31D-08 DEPred=-5.23D-09 R= 2.51D+00 Trust test= 2.51D+00 RLast= 4.24D-03 DXMaxT set to 8.36D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00025 0.00055 0.00257 0.00394 0.02058 Eigenvalues --- 0.02825 0.04702 0.05150 0.05246 0.05420 Eigenvalues --- 0.05722 0.06358 0.07211 0.11093 0.13225 Eigenvalues --- 0.14087 0.15158 0.15604 0.15888 0.16018 Eigenvalues --- 0.16070 0.16209 0.16395 0.16685 0.21830 Eigenvalues --- 0.24807 0.26940 0.30090 0.31740 0.31993 Eigenvalues --- 0.32123 0.32840 0.33150 0.33995 0.34557 Eigenvalues --- 0.34787 0.34837 0.34882 0.35417 0.36550 Eigenvalues --- 0.38776 0.38838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.59742072D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92199 0.07801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011235 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76425 -0.00000 0.00000 -0.00000 -0.00000 2.76425 R2 2.08426 0.00000 -0.00001 0.00001 0.00001 2.08427 R3 2.05516 0.00000 -0.00000 0.00000 0.00000 2.05516 R4 2.07326 0.00000 0.00000 -0.00000 0.00000 2.07326 R5 2.75771 -0.00000 0.00000 -0.00001 -0.00001 2.75770 R6 2.76267 0.00000 -0.00000 0.00002 0.00001 2.76269 R7 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 R8 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 R9 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 R10 2.87643 0.00000 -0.00000 -0.00000 -0.00000 2.87642 R11 2.09690 -0.00000 -0.00000 -0.00001 -0.00001 2.09689 R12 2.08369 0.00000 0.00000 0.00000 0.00001 2.08370 R13 2.05847 0.00000 -0.00000 0.00000 0.00000 2.05847 R14 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R15 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 A1 1.86729 -0.00000 0.00003 -0.00003 0.00000 1.86729 A2 1.99759 -0.00000 0.00000 0.00000 0.00000 1.99759 A3 1.92208 0.00000 -0.00002 0.00002 -0.00000 1.92207 A4 1.91039 0.00000 0.00001 0.00000 0.00002 1.91041 A5 1.81203 -0.00000 -0.00000 -0.00002 -0.00003 1.81200 A6 1.94357 0.00000 -0.00001 0.00002 0.00000 1.94358 A7 2.08452 0.00000 -0.00000 0.00001 0.00000 2.08453 A8 2.08346 -0.00000 0.00000 -0.00001 -0.00001 2.08345 A9 2.11519 0.00000 -0.00000 0.00000 0.00000 2.11520 A10 1.90453 0.00000 0.00000 -0.00000 0.00000 1.90453 A11 1.99539 0.00000 0.00000 0.00000 0.00001 1.99539 A12 1.89270 0.00000 -0.00000 -0.00000 -0.00001 1.89270 A13 1.93592 -0.00000 0.00001 -0.00002 -0.00001 1.93591 A14 1.80029 -0.00000 -0.00001 -0.00000 -0.00001 1.80028 A15 1.92446 0.00000 -0.00000 0.00002 0.00001 1.92447 A16 2.09728 0.00000 0.00000 -0.00000 0.00000 2.09728 A17 1.79931 -0.00000 0.00002 0.00002 0.00004 1.79936 A18 1.86236 -0.00000 -0.00002 -0.00003 -0.00004 1.86231 A19 1.94641 -0.00000 0.00000 0.00001 0.00002 1.94643 A20 1.96658 0.00000 -0.00001 -0.00000 -0.00001 1.96657 A21 1.75448 0.00000 -0.00001 -0.00000 -0.00001 1.75448 A22 1.90878 0.00000 0.00000 0.00001 0.00001 1.90879 A23 1.94812 0.00000 0.00000 0.00001 0.00001 1.94813 A24 1.95768 -0.00000 -0.00000 -0.00001 -0.00001 1.95767 A25 1.87603 -0.00000 -0.00000 -0.00000 -0.00001 1.87602 A26 1.87566 -0.00000 0.00000 -0.00001 -0.00001 1.87566 A27 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89441 D1 1.11378 -0.00000 -0.00010 0.00001 -0.00009 1.11369 D2 -2.03248 -0.00000 -0.00011 0.00004 -0.00007 -2.03255 D3 -3.04995 -0.00000 -0.00006 0.00000 -0.00006 -3.05001 D4 0.08698 -0.00000 -0.00007 0.00002 -0.00004 0.08694 D5 -0.84466 0.00000 -0.00010 0.00004 -0.00006 -0.84472 D6 2.29227 0.00000 -0.00011 0.00007 -0.00004 2.29223 D7 -2.18861 0.00000 -0.00003 0.00004 0.00001 -2.18861 D8 -0.00951 -0.00000 -0.00002 0.00002 -0.00000 -0.00951 D9 2.14538 0.00000 -0.00003 0.00004 0.00002 2.14540 D10 0.95773 -0.00000 -0.00003 0.00001 -0.00001 0.95772 D11 3.13684 -0.00000 -0.00001 -0.00000 -0.00002 3.13682 D12 -0.99146 0.00000 -0.00002 0.00002 -0.00000 -0.99146 D13 3.03927 0.00000 0.00007 0.00004 0.00011 3.03939 D14 -1.06562 0.00000 0.00010 0.00007 0.00017 -1.06545 D15 0.77399 0.00000 0.00010 0.00007 0.00017 0.77416 D16 -0.10707 0.00000 0.00007 0.00006 0.00013 -0.10694 D17 2.07122 0.00000 0.00009 0.00010 0.00019 2.07141 D18 -2.37235 0.00000 0.00009 0.00010 0.00019 -2.37216 D19 3.11803 0.00000 -0.00000 0.00012 0.00012 3.11815 D20 -1.09150 0.00000 -0.00000 0.00013 0.00012 -1.09137 D21 1.03887 0.00000 -0.00000 0.00013 0.00012 1.03899 D22 1.01107 0.00000 -0.00004 0.00008 0.00004 1.01111 D23 3.08473 0.00000 -0.00004 0.00009 0.00005 3.08477 D24 -1.06810 0.00000 -0.00004 0.00009 0.00005 -1.06805 D25 -0.94689 -0.00000 -0.00003 0.00007 0.00004 -0.94685 D26 1.12676 0.00000 -0.00003 0.00008 0.00005 1.12682 D27 -3.02606 0.00000 -0.00003 0.00008 0.00005 -3.02601 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.835913D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4628 -DE/DX = 0.0 ! ! R2 R(1,14) 1.1029 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4619 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,6) 1.101 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R11 R(7,12) 1.1096 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1026 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,14) 106.9877 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.4533 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.1268 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.4575 -DE/DX = 0.0 ! ! A5 A(14,1,16) 103.8217 -DE/DX = 0.0 ! ! A6 A(15,1,16) 111.3586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4344 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.3734 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.1916 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.1213 -DE/DX = 0.0 ! ! A11 A(2,3,5) 114.3274 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.444 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.92 -DE/DX = 0.0 ! ! A14 A(4,3,6) 103.149 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.2632 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.1652 -DE/DX = 0.0 ! ! A17 A(2,7,12) 103.0931 -DE/DX = 0.0 ! ! A18 A(2,7,13) 106.7051 -DE/DX = 0.0 ! ! A19 A(8,7,12) 111.5213 -DE/DX = 0.0 ! ! A20 A(8,7,13) 112.6767 -DE/DX = 0.0 ! ! A21 A(12,7,13) 100.5246 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3652 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.6189 -DE/DX = 0.0 ! ! A24 A(7,8,11) 112.167 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.4886 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.4675 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.5416 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 63.8147 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -116.4526 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -174.749 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 4.9836 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -48.3954 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) 131.3372 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -125.3982 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -0.5447 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 122.9212 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 54.8741 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 179.7277 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -56.8065 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 174.1376 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -61.0558 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) 44.3466 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -6.1346 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) 118.672 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) -135.9256 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) 178.6502 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -62.5382 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 59.5226 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 57.9301 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 176.7418 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -61.1975 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -54.2528 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 64.5589 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -173.3804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056198 -0.135026 -0.024390 2 6 0 -0.019320 -0.035133 1.434509 3 6 0 1.264182 -0.102046 2.125701 4 1 0 1.223821 -0.897062 2.884062 5 1 0 2.119856 -0.235190 1.469087 6 1 0 1.383870 0.812234 2.727418 7 6 0 -1.269157 0.135906 2.173381 8 6 0 -1.267904 0.108289 3.695269 9 1 0 -2.280462 0.275539 4.060395 10 1 0 -0.936012 -0.857840 4.079662 11 1 0 -0.633583 0.887330 4.120571 12 1 0 -1.661700 1.097985 1.784031 13 1 0 -1.995001 -0.569549 1.736005 14 1 0 0.314264 -1.139879 -0.288052 15 1 0 -1.040975 0.014133 -0.461097 16 1 0 0.684352 0.542081 -0.467995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462780 0.000000 3 C 2.523368 1.459315 0.000000 4 H 3.267758 2.095120 1.099450 0.000000 5 H 2.641158 2.148788 1.086760 1.800863 0.000000 6 H 3.247083 2.087723 1.101044 1.723905 1.795040 7 C 2.524851 1.461943 2.544936 2.790525 3.481257 8 C 3.919604 2.586613 2.986510 2.806685 4.068265 9 H 4.669195 3.479160 4.055873 3.877983 5.132106 10 H 4.259082 2.917877 3.038098 2.468983 4.067077 11 H 4.308049 2.905716 2.925727 2.857089 3.983948 12 H 2.714469 2.025718 3.180817 3.676482 4.022028 13 H 2.654573 2.068772 3.315523 3.433091 4.137038 14 H 1.102945 2.073393 2.793859 3.308862 2.676969 15 H 1.087542 2.153956 3.466810 4.141216 3.711957 16 H 1.097121 2.108993 2.734659 3.687607 2.533202 6 7 8 9 10 6 H 0.000000 7 C 2.793372 0.000000 8 C 2.909326 1.522139 0.000000 9 H 3.936013 2.145473 1.089295 0.000000 10 H 3.162208 2.175413 1.091474 1.758541 0.000000 11 H 2.452882 2.181774 1.090940 1.757873 1.771653 12 H 3.201114 1.109630 2.188014 2.498222 3.101902 13 H 3.782723 1.102640 2.197009 2.489668 2.587914 14 H 3.748048 3.192727 4.464082 5.257851 4.551886 15 H 4.084540 2.647143 4.163620 4.695587 4.624916 16 H 3.282221 3.310293 4.618684 5.419176 5.026583 11 12 13 14 15 11 H 0.000000 12 H 2.561409 0.000000 13 H 3.108393 1.701195 0.000000 14 H 4.944082 3.634006 3.123266 0.000000 15 H 4.681892 2.569169 2.465381 1.788396 0.000000 16 H 4.786552 3.299183 3.643112 1.731569 1.804309 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 1.808263 -0.713859 0.026535 2 6 0 0.531266 -0.001393 -0.010833 3 6 0 0.524017 1.457903 -0.012816 4 1 0 -0.103438 1.816063 0.815925 5 1 0 1.511326 1.910554 0.024271 6 1 0 -0.020086 1.802336 -0.905909 7 6 0 -0.714869 -0.764791 -0.051470 8 6 0 -2.054350 -0.048108 0.043727 9 1 0 -2.860178 -0.777516 -0.028162 10 1 0 -2.165842 0.470912 0.997405 11 1 0 -2.193170 0.673736 -0.762387 12 1 0 -0.626922 -1.339423 -0.996638 13 1 0 -0.613554 -1.576503 0.687903 14 1 0 2.289168 -0.463138 0.986929 15 1 0 1.723866 -1.794233 -0.065203 16 1 0 2.492871 -0.301300 -0.724984 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8672225 3.5024238 2.5753526 ********************************************************************** 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 -- -10.48655 -10.38724 -10.37984 -10.37924 -10.33510 Alpha occ. eigenvalues -- -1.06501 -0.95261 -0.92628 -0.84384 -0.74510 Alpha occ. eigenvalues -- -0.68326 -0.67766 -0.65657 -0.61870 -0.60218 Alpha occ. eigenvalues -- -0.59455 -0.58701 -0.55994 -0.54351 -0.54129 Alpha virt. eigenvalues -- -0.31286 -0.15829 -0.12150 -0.11652 -0.10982 Alpha virt. eigenvalues -- -0.09615 -0.09086 -0.08352 -0.08142 -0.07787 Alpha virt. eigenvalues -- -0.05999 -0.04905 -0.04422 -0.04046 -0.03802 Alpha virt. eigenvalues -- -0.02644 -0.01234 -0.00918 0.00011 0.00447 Alpha virt. eigenvalues -- 0.01151 0.02629 0.03133 0.05025 0.05644 Alpha virt. eigenvalues -- 0.06285 0.06603 0.07025 0.08302 0.08768 Alpha virt. eigenvalues -- 0.09381 0.11253 0.12132 0.13523 0.14617 Alpha virt. eigenvalues -- 0.16245 0.22596 0.22948 0.24544 0.25714 Alpha virt. eigenvalues -- 0.27800 0.29134 0.30886 0.31665 0.32656 Alpha virt. eigenvalues -- 0.34470 0.34933 0.36001 0.36853 0.37843 Alpha virt. eigenvalues -- 0.39367 0.40146 0.41383 0.43258 0.44579 Alpha virt. eigenvalues -- 0.45844 0.46066 0.46585 0.47381 0.49251 Alpha virt. eigenvalues -- 0.50636 0.53666 0.54211 0.55127 0.57131 Alpha virt. eigenvalues -- 0.62180 0.66461 0.67218 0.69448 0.73053 Alpha virt. eigenvalues -- 0.76550 0.77854 0.78918 0.81067 0.84180 Alpha virt. eigenvalues -- 0.87502 0.93275 0.94894 0.96366 0.97393 Alpha virt. eigenvalues -- 1.00197 1.03106 1.05680 1.09059 1.10827 Alpha virt. eigenvalues -- 1.12681 1.12756 1.14079 1.18865 1.25857 Alpha virt. eigenvalues -- 1.27856 1.29200 1.31535 1.36076 1.44707 Alpha virt. eigenvalues -- 1.48889 1.52412 1.55081 1.56734 1.61652 Alpha virt. eigenvalues -- 1.64241 1.70035 1.72428 1.75508 1.81276 Alpha virt. eigenvalues -- 1.85406 1.86964 1.93796 1.95199 1.98639 Alpha virt. eigenvalues -- 1.98956 2.03340 2.04900 2.07026 2.10491 Alpha virt. eigenvalues -- 2.12226 2.13699 2.15352 2.18636 2.19460 Alpha virt. eigenvalues -- 2.20399 2.23735 2.26773 2.28388 2.33963 Alpha virt. eigenvalues -- 2.41530 2.46050 2.47162 2.49692 2.53695 Alpha virt. eigenvalues -- 2.54909 2.58587 2.60228 2.61514 2.65662 Alpha virt. eigenvalues -- 2.70484 2.73217 2.80605 2.89169 2.92563 Alpha virt. eigenvalues -- 2.93281 2.98552 3.03778 3.08142 3.08577 Alpha virt. eigenvalues -- 3.12005 3.13354 3.18199 3.20065 3.22345 Alpha virt. eigenvalues -- 3.24771 3.24980 3.31284 3.32183 3.33453 Alpha virt. eigenvalues -- 3.36738 3.39118 3.40321 3.43098 3.44642 Alpha virt. eigenvalues -- 3.46517 3.52830 3.63603 3.69329 3.71451 Alpha virt. eigenvalues -- 3.85009 3.96724 3.98282 3.98806 4.05791 Alpha virt. eigenvalues -- 4.07328 4.08851 4.12229 4.27092 4.48974 Alpha virt. eigenvalues -- 4.54635 23.48706 23.71906 23.78239 23.88764 Alpha virt. eigenvalues -- 23.94413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483601 0.122458 -0.179303 0.004556 -0.010815 0.008221 2 C 0.122458 4.750048 0.193834 0.015263 -0.017100 -0.021335 3 C -0.179303 0.193834 5.722412 0.355432 0.374863 0.373379 4 H 0.004556 0.015263 0.355432 0.464182 -0.016285 -0.016200 5 H -0.010815 -0.017100 0.374863 -0.016285 0.474474 -0.014594 6 H 0.008221 -0.021335 0.373379 -0.016200 -0.014594 0.457178 7 C -0.059878 0.145179 -0.012724 -0.031925 0.024909 0.002755 8 C -0.030154 0.146761 -0.158252 0.012160 0.004165 -0.008334 9 H -0.005144 0.004218 0.010440 0.000092 -0.000017 0.000018 10 H 0.005413 0.023730 -0.027534 0.003825 -0.000052 -0.001078 11 H 0.010167 -0.014228 -0.000391 -0.002743 0.000139 0.003011 12 H -0.005906 -0.002023 -0.012314 0.000815 -0.000142 -0.001869 13 H 0.010449 -0.055213 0.013780 -0.001278 -0.000073 0.000446 14 H 0.359021 0.028618 -0.026601 -0.000937 0.000110 0.000542 15 H 0.409451 -0.050290 0.012775 -0.000187 0.000309 -0.000274 16 H 0.373464 -0.009475 -0.008476 0.000516 0.000777 -0.000798 7 8 9 10 11 12 1 C -0.059878 -0.030154 -0.005144 0.005413 0.010167 -0.005906 2 C 0.145179 0.146761 0.004218 0.023730 -0.014228 -0.002023 3 C -0.012724 -0.158252 0.010440 -0.027534 -0.000391 -0.012314 4 H -0.031925 0.012160 0.000092 0.003825 -0.002743 0.000815 5 H 0.024909 0.004165 -0.000017 -0.000052 0.000139 -0.000142 6 H 0.002755 -0.008334 0.000018 -0.001078 0.003011 -0.001869 7 C 5.629494 -0.016119 -0.005730 -0.078937 -0.024019 0.345551 8 C -0.016119 5.279023 0.381106 0.447831 0.398838 -0.006801 9 H -0.005730 0.381106 0.490268 -0.018473 -0.019869 -0.004465 10 H -0.078937 0.447831 -0.018473 0.517444 -0.030341 0.005765 11 H -0.024019 0.398838 -0.019869 -0.030341 0.532086 -0.004832 12 H 0.345551 -0.006801 -0.004465 0.005765 -0.004832 0.487688 13 H 0.398337 -0.039517 -0.004833 -0.003583 0.005982 -0.019896 14 H -0.006802 0.001752 0.000006 0.000097 -0.000035 0.001001 15 H -0.005582 0.006524 -0.000048 0.000027 0.000011 0.001433 16 H 0.008266 -0.001360 0.000007 -0.000037 0.000055 -0.001718 13 14 15 16 1 C 0.010449 0.359021 0.409451 0.373464 2 C -0.055213 0.028618 -0.050290 -0.009475 3 C 0.013780 -0.026601 0.012775 -0.008476 4 H -0.001278 -0.000937 -0.000187 0.000516 5 H -0.000073 0.000110 0.000309 0.000777 6 H 0.000446 0.000542 -0.000274 -0.000798 7 C 0.398337 -0.006802 -0.005582 0.008266 8 C -0.039517 0.001752 0.006524 -0.001360 9 H -0.004833 0.000006 -0.000048 0.000007 10 H -0.003583 0.000097 0.000027 -0.000037 11 H 0.005982 -0.000035 0.000011 0.000055 12 H -0.019896 0.001001 0.001433 -0.001718 13 H 0.489432 -0.001593 0.001847 0.000831 14 H -0.001593 0.454095 -0.014687 -0.017316 15 H 0.001847 -0.014687 0.478602 -0.016901 16 H 0.000831 -0.017316 -0.016901 0.462197 Mulliken charges: 1 1 C -0.495601 2 C 0.739556 3 C -0.631320 4 H 0.212714 5 H 0.179332 6 H 0.218931 7 C -0.312775 8 C -0.417622 9 H 0.172424 10 H 0.155904 11 H 0.146167 12 H 0.217715 13 H 0.204883 14 H 0.222731 15 H 0.176989 16 H 0.209969 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114089 2 C 0.739556 3 C -0.020342 7 C 0.109824 8 C 0.056873 Electronic spatial extent (au): = 523.1677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6453 Y= -0.0121 Z= -0.0598 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4104 YY= -24.0132 ZZ= -29.0600 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0841 YY= 0.4814 ZZ= -4.5655 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3154 YYY= 1.9866 ZZZ= 0.0722 XYY= 2.1494 XXY= -3.5369 XXZ= 0.4961 XZZ= 1.1567 YZZ= 0.7521 YYZ= -0.4375 XYZ= -0.4421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.8938 YYYY= -180.7763 ZZZZ= -52.7174 XXXY= 2.8727 XXXZ= 0.3074 YYYX= 1.8190 YYYZ= -0.4573 ZZZX= 1.3340 ZZZY= 0.3353 XXYY= -95.0925 XXZZ= -74.1668 YYZZ= -37.9007 XXYZ= -0.4362 YYXZ= 0.2813 ZZXY= -1.8855 N-N= 1.843381085027D+02 E-N=-8.153046448988D+02 KE= 1.959385369299D+02 B after Tr= 0.031985 0.120386 0.034359 Rot= 0.999715 -0.013864 0.003519 -0.019091 Ang= -2.73 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=1.46277996 B2=1.45931522 B3=1.09945032 B4=1.08675977 B5=1.10104356 B6=1.4619435 B7=1.52213872 B8=1.0892947 B9=1.0914736 B10=1.09093984 B11=1.10963037 B12=1.10263969 B13=1.10294529 B14=1.08754192 B15=1.09712053 A1=119.43444027 A2=109.12132265 A3=114.32737515 A4=108.44397716 A5=119.37341357 A6=120.1651582 A7=109.36521228 A8=111.61887006 A9=112.16695864 A10=111.52130887 A11=112.67671056 A12=106.98773918 A13=114.45327247 A14=110.12681082 D1=-125.39823603 D2=-0.54467205 D3=122.92117418 D4=179.73265448 D5=174.13761278 D6=178.65017356 D7=-62.53818016 D8=59.52258644 D9=57.930109 D10=-54.25278664 D11=63.81472804 D12=-174.7490154 D13=-48.39544101 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-A ug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H11(+1) isoamyl tertiary carbocation\\1,1\C,-0.0561979528,-0.135026295,-0.024390049\C,-0.01931 97916,-0.035133321,1.4345090614\C,1.2641819867,-0.1020462229,2.1257013 436\H,1.223821418,-0.897062442,2.8840622336\H,2.1198558199,-0.23519005 08,1.4690874454\H,1.3838703801,0.8122338853,2.7274184561\C,-1.26915670 83,0.1359058658,2.1733812218\C,-1.2679038313,0.1082886079,3.6952688618 \H,-2.2804617087,0.275539079,4.0603945419\H,-0.9360115324,-0.857839622 8,4.0796623629\H,-0.6335829935,0.8873298233,4.1205706192\H,-1.66170021 9,1.0979846136,1.7840309596\H,-1.9950008616,-0.5695491098,1.7360051387 \H,0.314264356,-1.1398786029,-0.2880523923\H,-1.0409752831,0.014132953 5,-0.461096537\H,0.6843517016,0.5420812132,-0.4679946926\\Version=ES64 L-G16RevC.01\State=1-A\HF=-196.9296048\RMSD=3.850e-09\RMSF=1.675e-06\D ipole=0.2988487,-0.0252768,-0.5741436\Quadrupole=1.0198464,-3.3135689, 2.2937225,-0.4977127,-1.1476567,0.5521686\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 37 minutes 19.1 seconds. Elapsed time: 0 days 0 hours 37 minutes 25.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 09:10:48 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.chk" -------------------------------------- C5H11(+1) isoamyl tertiary carbocation -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0561979528,-0.135026295,-0.024390049 C,0,-0.0193197916,-0.035133321,1.4345090614 C,0,1.2641819867,-0.1020462229,2.1257013436 H,0,1.223821418,-0.897062442,2.8840622336 H,0,2.1198558199,-0.2351900508,1.4690874454 H,0,1.3838703801,0.8122338853,2.7274184561 C,0,-1.2691567083,0.1359058658,2.1733812218 C,0,-1.2679038313,0.1082886079,3.6952688618 H,0,-2.2804617087,0.275539079,4.0603945419 H,0,-0.9360115324,-0.8578396228,4.0796623629 H,0,-0.6335829935,0.8873298233,4.1205706192 H,0,-1.661700219,1.0979846136,1.7840309596 H,0,-1.9950008616,-0.5695491098,1.7360051387 H,0,0.314264356,-1.1398786029,-0.2880523923 H,0,-1.0409752831,0.0141329535,-0.461096537 H,0,0.6843517016,0.5420812132,-0.4679946926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4628 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.1029 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4593 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4619 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.101 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.1026 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0909 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 106.9877 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.4533 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.1268 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.4575 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 103.8217 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 111.3586 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4344 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.3734 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.1916 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.1213 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 114.3274 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 108.444 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 110.92 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 103.149 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.2632 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 120.1652 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 103.0931 calculate D2E/DX2 analytically ! ! A18 A(2,7,13) 106.7051 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 111.5213 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 112.6767 calculate D2E/DX2 analytically ! ! A21 A(12,7,13) 100.5246 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 109.3652 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 111.6189 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 112.167 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.4886 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.4675 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.5416 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 63.8147 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -116.4526 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -174.749 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 4.9836 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -48.3954 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) 131.3372 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -125.3982 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -0.5447 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 122.9212 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 54.8741 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 179.7277 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -56.8065 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 174.1376 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -61.0558 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,13) 44.3466 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -6.1346 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,12) 118.672 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,13) -135.9256 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,9) 178.6502 calculate D2E/DX2 analytically ! ! D20 D(2,7,8,10) -62.5382 calculate D2E/DX2 analytically ! ! D21 D(2,7,8,11) 59.5226 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,9) 57.9301 calculate D2E/DX2 analytically ! ! D23 D(12,7,8,10) 176.7418 calculate D2E/DX2 analytically ! ! D24 D(12,7,8,11) -61.1975 calculate D2E/DX2 analytically ! ! D25 D(13,7,8,9) -54.2528 calculate D2E/DX2 analytically ! ! D26 D(13,7,8,10) 64.5589 calculate D2E/DX2 analytically ! ! D27 D(13,7,8,11) -173.3804 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 -0.056198 -0.135026 -0.024390 2 6 0 -0.019320 -0.035133 1.434509 3 6 0 1.264182 -0.102046 2.125701 4 1 0 1.223821 -0.897062 2.884062 5 1 0 2.119856 -0.235190 1.469087 6 1 0 1.383870 0.812234 2.727418 7 6 0 -1.269157 0.135906 2.173381 8 6 0 -1.267904 0.108289 3.695269 9 1 0 -2.280462 0.275539 4.060395 10 1 0 -0.936012 -0.857840 4.079662 11 1 0 -0.633583 0.887330 4.120571 12 1 0 -1.661700 1.097985 1.784031 13 1 0 -1.995001 -0.569549 1.736005 14 1 0 0.314264 -1.139879 -0.288052 15 1 0 -1.040975 0.014133 -0.461097 16 1 0 0.684352 0.542081 -0.467995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462780 0.000000 3 C 2.523368 1.459315 0.000000 4 H 3.267758 2.095120 1.099450 0.000000 5 H 2.641158 2.148788 1.086760 1.800863 0.000000 6 H 3.247083 2.087723 1.101044 1.723905 1.795040 7 C 2.524851 1.461943 2.544936 2.790525 3.481257 8 C 3.919604 2.586613 2.986510 2.806685 4.068265 9 H 4.669195 3.479160 4.055873 3.877983 5.132106 10 H 4.259082 2.917877 3.038098 2.468983 4.067077 11 H 4.308049 2.905716 2.925727 2.857089 3.983948 12 H 2.714469 2.025718 3.180817 3.676482 4.022028 13 H 2.654573 2.068772 3.315523 3.433091 4.137038 14 H 1.102945 2.073393 2.793859 3.308862 2.676969 15 H 1.087542 2.153956 3.466810 4.141216 3.711957 16 H 1.097121 2.108993 2.734659 3.687607 2.533202 6 7 8 9 10 6 H 0.000000 7 C 2.793372 0.000000 8 C 2.909326 1.522139 0.000000 9 H 3.936013 2.145473 1.089295 0.000000 10 H 3.162208 2.175413 1.091474 1.758541 0.000000 11 H 2.452882 2.181774 1.090940 1.757873 1.771653 12 H 3.201114 1.109630 2.188014 2.498222 3.101902 13 H 3.782723 1.102640 2.197009 2.489668 2.587914 14 H 3.748048 3.192727 4.464082 5.257851 4.551886 15 H 4.084540 2.647143 4.163620 4.695587 4.624916 16 H 3.282221 3.310293 4.618684 5.419176 5.026583 11 12 13 14 15 11 H 0.000000 12 H 2.561409 0.000000 13 H 3.108393 1.701195 0.000000 14 H 4.944082 3.634006 3.123266 0.000000 15 H 4.681892 2.569169 2.465381 1.788396 0.000000 16 H 4.786552 3.299183 3.643112 1.731569 1.804309 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 1.808263 -0.713859 0.026535 2 6 0 0.531266 -0.001393 -0.010833 3 6 0 0.524017 1.457903 -0.012816 4 1 0 -0.103438 1.816063 0.815925 5 1 0 1.511326 1.910554 0.024271 6 1 0 -0.020086 1.802336 -0.905909 7 6 0 -0.714869 -0.764791 -0.051470 8 6 0 -2.054350 -0.048108 0.043727 9 1 0 -2.860178 -0.777516 -0.028162 10 1 0 -2.165842 0.470912 0.997405 11 1 0 -2.193170 0.673736 -0.762387 12 1 0 -0.626922 -1.339423 -0.996638 13 1 0 -0.613554 -1.576503 0.687903 14 1 0 2.289168 -0.463138 0.986929 15 1 0 1.723866 -1.794233 -0.065203 16 1 0 2.492871 -0.301300 -0.724984 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8672225 3.5024238 2.5753526 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 184.3381085027 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= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273162/Gau-423740.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) = -196.929604756 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.64811215D+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. CalDSu exits because no D1Ps are significant. 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= 4.72D+01 3.47D+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 3.85D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 1.39D-02 2.12D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 2.05D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 2.12D-08 2.31D-05. 23 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 1.17D-11 4.24D-07. 4 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 6.88D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 57.19 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 -- -10.48655 -10.38724 -10.37984 -10.37924 -10.33510 Alpha occ. eigenvalues -- -1.06501 -0.95261 -0.92628 -0.84384 -0.74510 Alpha occ. eigenvalues -- -0.68326 -0.67766 -0.65657 -0.61870 -0.60218 Alpha occ. eigenvalues -- -0.59455 -0.58701 -0.55994 -0.54351 -0.54129 Alpha virt. eigenvalues -- -0.31286 -0.15829 -0.12150 -0.11652 -0.10982 Alpha virt. eigenvalues -- -0.09615 -0.09086 -0.08352 -0.08142 -0.07787 Alpha virt. eigenvalues -- -0.05999 -0.04905 -0.04422 -0.04046 -0.03802 Alpha virt. eigenvalues -- -0.02644 -0.01234 -0.00918 0.00011 0.00447 Alpha virt. eigenvalues -- 0.01151 0.02629 0.03133 0.05025 0.05644 Alpha virt. eigenvalues -- 0.06285 0.06603 0.07026 0.08302 0.08768 Alpha virt. eigenvalues -- 0.09381 0.11253 0.12132 0.13523 0.14617 Alpha virt. eigenvalues -- 0.16245 0.22596 0.22948 0.24544 0.25714 Alpha virt. eigenvalues -- 0.27800 0.29134 0.30886 0.31665 0.32656 Alpha virt. eigenvalues -- 0.34470 0.34933 0.36001 0.36853 0.37843 Alpha virt. eigenvalues -- 0.39367 0.40146 0.41383 0.43258 0.44579 Alpha virt. eigenvalues -- 0.45844 0.46066 0.46585 0.47381 0.49251 Alpha virt. eigenvalues -- 0.50636 0.53666 0.54211 0.55127 0.57131 Alpha virt. eigenvalues -- 0.62180 0.66461 0.67218 0.69448 0.73053 Alpha virt. eigenvalues -- 0.76550 0.77854 0.78918 0.81067 0.84180 Alpha virt. eigenvalues -- 0.87502 0.93275 0.94894 0.96366 0.97393 Alpha virt. eigenvalues -- 1.00197 1.03106 1.05680 1.09059 1.10827 Alpha virt. eigenvalues -- 1.12681 1.12756 1.14079 1.18865 1.25857 Alpha virt. eigenvalues -- 1.27856 1.29200 1.31535 1.36076 1.44707 Alpha virt. eigenvalues -- 1.48889 1.52412 1.55081 1.56734 1.61652 Alpha virt. eigenvalues -- 1.64241 1.70035 1.72428 1.75508 1.81276 Alpha virt. eigenvalues -- 1.85406 1.86964 1.93796 1.95199 1.98639 Alpha virt. eigenvalues -- 1.98956 2.03340 2.04900 2.07026 2.10491 Alpha virt. eigenvalues -- 2.12226 2.13699 2.15352 2.18636 2.19460 Alpha virt. eigenvalues -- 2.20399 2.23735 2.26773 2.28388 2.33963 Alpha virt. eigenvalues -- 2.41530 2.46050 2.47162 2.49692 2.53695 Alpha virt. eigenvalues -- 2.54909 2.58587 2.60228 2.61514 2.65662 Alpha virt. eigenvalues -- 2.70484 2.73217 2.80605 2.89169 2.92563 Alpha virt. eigenvalues -- 2.93281 2.98552 3.03778 3.08142 3.08577 Alpha virt. eigenvalues -- 3.12005 3.13354 3.18199 3.20065 3.22345 Alpha virt. eigenvalues -- 3.24771 3.24980 3.31284 3.32183 3.33453 Alpha virt. eigenvalues -- 3.36738 3.39118 3.40321 3.43098 3.44642 Alpha virt. eigenvalues -- 3.46517 3.52830 3.63603 3.69329 3.71451 Alpha virt. eigenvalues -- 3.85009 3.96724 3.98282 3.98806 4.05791 Alpha virt. eigenvalues -- 4.07328 4.08851 4.12229 4.27092 4.48974 Alpha virt. eigenvalues -- 4.54635 23.48706 23.71906 23.78239 23.88764 Alpha virt. eigenvalues -- 23.94413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483600 0.122458 -0.179303 0.004556 -0.010815 0.008221 2 C 0.122458 4.750048 0.193834 0.015263 -0.017100 -0.021335 3 C -0.179303 0.193834 5.722412 0.355432 0.374863 0.373379 4 H 0.004556 0.015263 0.355432 0.464182 -0.016285 -0.016200 5 H -0.010815 -0.017100 0.374863 -0.016285 0.474474 -0.014594 6 H 0.008221 -0.021335 0.373379 -0.016200 -0.014594 0.457178 7 C -0.059878 0.145179 -0.012724 -0.031925 0.024909 0.002756 8 C -0.030154 0.146761 -0.158252 0.012160 0.004165 -0.008334 9 H -0.005144 0.004218 0.010440 0.000092 -0.000017 0.000018 10 H 0.005413 0.023730 -0.027534 0.003825 -0.000052 -0.001078 11 H 0.010167 -0.014228 -0.000391 -0.002743 0.000139 0.003011 12 H -0.005906 -0.002023 -0.012314 0.000815 -0.000142 -0.001869 13 H 0.010449 -0.055213 0.013780 -0.001278 -0.000073 0.000446 14 H 0.359021 0.028618 -0.026601 -0.000937 0.000110 0.000542 15 H 0.409451 -0.050290 0.012775 -0.000187 0.000309 -0.000274 16 H 0.373464 -0.009475 -0.008476 0.000516 0.000777 -0.000798 7 8 9 10 11 12 1 C -0.059878 -0.030154 -0.005144 0.005413 0.010167 -0.005906 2 C 0.145179 0.146761 0.004218 0.023730 -0.014228 -0.002023 3 C -0.012724 -0.158252 0.010440 -0.027534 -0.000391 -0.012314 4 H -0.031925 0.012160 0.000092 0.003825 -0.002743 0.000815 5 H 0.024909 0.004165 -0.000017 -0.000052 0.000139 -0.000142 6 H 0.002756 -0.008334 0.000018 -0.001078 0.003011 -0.001869 7 C 5.629494 -0.016119 -0.005730 -0.078937 -0.024019 0.345551 8 C -0.016119 5.279023 0.381106 0.447831 0.398838 -0.006801 9 H -0.005730 0.381106 0.490268 -0.018473 -0.019869 -0.004465 10 H -0.078937 0.447831 -0.018473 0.517444 -0.030341 0.005765 11 H -0.024019 0.398838 -0.019869 -0.030341 0.532086 -0.004832 12 H 0.345551 -0.006801 -0.004465 0.005765 -0.004832 0.487688 13 H 0.398337 -0.039517 -0.004833 -0.003583 0.005982 -0.019896 14 H -0.006802 0.001752 0.000006 0.000097 -0.000035 0.001001 15 H -0.005582 0.006524 -0.000048 0.000027 0.000011 0.001433 16 H 0.008266 -0.001360 0.000007 -0.000037 0.000055 -0.001718 13 14 15 16 1 C 0.010449 0.359021 0.409451 0.373464 2 C -0.055213 0.028618 -0.050290 -0.009475 3 C 0.013780 -0.026601 0.012775 -0.008476 4 H -0.001278 -0.000937 -0.000187 0.000516 5 H -0.000073 0.000110 0.000309 0.000777 6 H 0.000446 0.000542 -0.000274 -0.000798 7 C 0.398337 -0.006802 -0.005582 0.008266 8 C -0.039517 0.001752 0.006524 -0.001360 9 H -0.004833 0.000006 -0.000048 0.000007 10 H -0.003583 0.000097 0.000027 -0.000037 11 H 0.005982 -0.000035 0.000011 0.000055 12 H -0.019896 0.001001 0.001433 -0.001718 13 H 0.489432 -0.001593 0.001847 0.000831 14 H -0.001593 0.454095 -0.014687 -0.017316 15 H 0.001847 -0.014687 0.478602 -0.016901 16 H 0.000831 -0.017316 -0.016901 0.462197 Mulliken charges: 1 1 C -0.495601 2 C 0.739557 3 C -0.631320 4 H 0.212714 5 H 0.179332 6 H 0.218931 7 C -0.312775 8 C -0.417622 9 H 0.172424 10 H 0.155904 11 H 0.146167 12 H 0.217715 13 H 0.204883 14 H 0.222731 15 H 0.176989 16 H 0.209969 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114089 2 C 0.739557 3 C -0.020342 7 C 0.109823 8 C 0.056873 APT charges: 1 1 C -0.258329 2 C 0.759535 3 C -0.245324 4 H 0.122371 5 H 0.068041 6 H 0.128681 7 C -0.167936 8 C 0.029697 9 H 0.046464 10 H 0.019354 11 H 0.021190 12 H 0.090871 13 H 0.081311 14 H 0.125414 15 H 0.065083 16 H 0.113576 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045745 2 C 0.759535 3 C 0.073769 7 C 0.004246 8 C 0.116705 Electronic spatial extent (au): = 523.1677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6453 Y= -0.0121 Z= -0.0598 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4104 YY= -24.0132 ZZ= -29.0600 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0841 YY= 0.4813 ZZ= -4.5655 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3154 YYY= 1.9866 ZZZ= 0.0722 XYY= 2.1494 XXY= -3.5369 XXZ= 0.4961 XZZ= 1.1567 YZZ= 0.7521 YYZ= -0.4375 XYZ= -0.4421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.8939 YYYY= -180.7763 ZZZZ= -52.7174 XXXY= 2.8727 XXXZ= 0.3074 YYYX= 1.8190 YYYZ= -0.4573 ZZZX= 1.3340 ZZZY= 0.3353 XXYY= -95.0925 XXZZ= -74.1668 YYZZ= -37.9007 XXYZ= -0.4362 YYXZ= 0.2813 ZZXY= -1.8855 N-N= 1.843381085027D+02 E-N=-8.153046409285D+02 KE= 1.959385358474D+02 Exact polarizability: 67.500 -0.035 59.380 0.632 0.065 44.695 Approx polarizability: 86.606 0.932 84.402 1.555 0.195 69.609 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 --- -6.8612 -2.4110 -0.0011 -0.0004 0.0008 5.6838 Low frequencies --- 34.3020 81.6941 167.2252 Diagonal vibrational polarizability: 6.4270047 4.7871184 26.1298755 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 -- 34.2931 81.6884 167.2248 Red. masses -- 1.4160 1.0915 1.0348 Frc consts -- 0.0010 0.0043 0.0170 IR Inten -- 0.6173 0.8181 8.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.08 0.00 0.00 -0.06 0.00 -0.00 -0.01 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 -0.09 -0.00 0.00 0.03 -0.01 0.00 -0.00 4 1 -0.07 0.05 -0.17 -0.41 0.11 -0.34 0.18 -0.07 0.18 5 1 0.00 -0.00 -0.03 -0.01 -0.00 0.39 -0.01 0.01 -0.18 6 1 0.10 -0.04 -0.16 0.45 -0.10 -0.31 -0.24 0.05 0.16 7 6 0.00 0.01 -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 0.01 -0.02 0.22 10 1 0.05 -0.23 0.24 -0.02 0.05 -0.04 0.08 0.23 -0.13 11 1 -0.03 0.17 0.29 0.02 -0.04 -0.05 -0.07 -0.18 -0.18 12 1 -0.03 0.29 -0.27 -0.01 -0.12 0.13 -0.02 -0.10 0.09 13 1 0.02 -0.20 -0.33 0.01 0.08 0.15 0.02 0.07 0.11 14 1 -0.27 -0.18 0.27 -0.10 -0.20 0.04 -0.30 -0.33 0.23 15 1 0.01 0.01 -0.08 0.01 0.02 -0.28 0.02 0.02 -0.33 16 1 0.19 0.12 0.34 0.07 0.16 0.09 0.23 0.23 0.33 4 5 6 A A A Frequencies -- 234.0588 262.3768 398.2514 Red. masses -- 1.1370 2.4874 1.8618 Frc consts -- 0.0367 0.1009 0.1740 IR Inten -- 2.0107 0.6893 2.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.08 -0.05 -0.01 -0.04 -0.12 -0.04 2 6 -0.00 -0.01 -0.01 0.00 0.10 0.01 0.04 0.05 0.14 3 6 -0.01 -0.01 0.03 0.20 0.11 -0.00 -0.12 0.06 -0.02 4 1 -0.13 -0.02 -0.06 0.27 0.21 0.01 -0.14 0.12 -0.08 5 1 -0.02 -0.00 0.17 0.27 -0.04 -0.02 -0.19 0.23 -0.18 6 1 0.12 0.00 -0.05 0.24 0.19 0.00 -0.23 -0.22 -0.07 7 6 -0.00 -0.00 -0.09 0.01 0.08 0.01 0.08 0.05 0.05 8 6 0.01 0.01 0.04 -0.14 -0.19 -0.00 0.07 -0.01 -0.03 9 1 0.00 -0.04 0.57 0.05 -0.40 0.07 0.10 -0.04 -0.00 10 1 0.29 0.38 -0.14 -0.24 -0.15 -0.04 0.01 0.07 -0.08 11 1 -0.25 -0.31 -0.21 -0.33 -0.28 -0.06 0.06 -0.08 -0.10 12 1 -0.03 0.11 -0.16 0.09 0.08 0.02 0.21 0.35 -0.14 13 1 0.01 -0.08 -0.18 0.10 0.08 -0.01 0.01 -0.18 -0.21 14 1 0.07 0.14 -0.04 -0.04 -0.13 -0.01 0.16 -0.38 -0.07 15 1 0.00 -0.01 0.17 -0.23 -0.04 -0.01 -0.30 -0.09 -0.17 16 1 -0.05 -0.09 -0.07 -0.03 -0.15 -0.01 -0.07 -0.18 -0.09 7 8 9 A A A Frequencies -- 403.0872 495.5033 632.5544 Red. masses -- 1.8062 2.6326 1.4481 Frc consts -- 0.1729 0.3808 0.3414 IR Inten -- 2.0417 0.8209 3.2844 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 -0.04 0.20 -0.08 0.01 -0.01 0.00 -0.04 2 6 -0.02 -0.06 0.16 0.15 -0.03 -0.05 -0.00 -0.01 -0.10 3 6 0.08 -0.07 -0.02 -0.06 -0.06 0.00 -0.01 -0.00 -0.01 4 1 0.19 0.18 -0.05 -0.23 -0.31 -0.01 -0.07 -0.27 0.07 5 1 0.13 -0.16 -0.23 -0.20 0.22 0.07 -0.00 -0.03 0.22 6 1 0.04 -0.21 -0.06 -0.16 -0.17 0.02 0.10 0.31 0.06 7 6 -0.07 -0.01 0.05 -0.02 0.18 -0.01 0.01 -0.00 0.17 8 6 -0.09 0.02 -0.03 -0.19 0.03 0.01 0.00 -0.00 -0.00 9 1 -0.08 0.00 0.01 0.03 -0.21 -0.01 0.01 -0.00 -0.12 10 1 -0.13 0.12 -0.10 -0.35 -0.04 0.04 -0.23 0.15 -0.12 11 1 -0.06 -0.08 -0.12 -0.41 0.01 0.03 0.22 -0.13 -0.16 12 1 0.03 0.34 -0.17 -0.11 0.07 0.06 -0.01 0.43 -0.13 13 1 -0.20 -0.28 -0.25 -0.07 0.21 0.04 0.03 -0.33 -0.23 14 1 0.14 0.02 -0.05 0.15 -0.05 0.03 -0.23 0.16 0.04 15 1 0.28 0.09 -0.22 0.19 -0.08 0.05 0.01 -0.02 0.18 16 1 -0.10 0.37 -0.05 0.23 -0.12 0.02 0.16 -0.12 0.05 10 11 12 A A A Frequencies -- 760.2751 806.5167 934.6459 Red. masses -- 2.7385 1.2421 1.6248 Frc consts -- 0.9326 0.4760 0.8362 IR Inten -- 2.6510 2.7214 24.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.03 0.01 -0.02 -0.08 0.06 -0.08 -0.04 2 6 0.03 0.03 -0.00 0.02 0.00 -0.01 -0.07 -0.08 0.03 3 6 -0.02 0.23 -0.03 0.00 0.03 0.10 -0.10 0.08 -0.02 4 1 0.02 0.17 0.04 0.02 0.43 -0.08 0.16 0.25 0.10 5 1 0.00 0.20 0.08 -0.01 0.08 -0.28 0.07 -0.28 0.04 6 1 0.04 0.40 0.01 -0.03 -0.42 -0.08 0.17 0.39 -0.05 7 6 -0.09 -0.21 -0.00 -0.01 -0.03 -0.01 -0.02 0.08 0.02 8 6 -0.11 0.00 0.01 -0.02 0.00 0.00 0.07 0.00 -0.04 9 1 -0.37 0.29 0.01 -0.05 0.04 -0.02 0.22 -0.18 0.12 10 1 0.08 0.10 -0.02 -0.02 0.03 -0.02 0.17 -0.19 0.07 11 1 0.17 0.04 -0.01 0.04 -0.01 -0.02 -0.25 0.07 0.08 12 1 -0.14 -0.13 -0.06 -0.03 -0.01 -0.02 0.24 -0.01 0.08 13 1 -0.08 -0.21 -0.01 -0.01 -0.03 -0.01 -0.31 0.02 0.01 14 1 0.33 -0.28 -0.00 -0.38 0.30 0.06 -0.12 0.12 0.01 15 1 0.02 -0.06 -0.07 0.04 -0.05 0.29 0.33 -0.12 0.08 16 1 0.15 -0.16 -0.04 0.34 -0.23 0.11 0.08 0.04 0.05 13 14 15 A A A Frequencies -- 947.8767 989.7130 1023.9548 Red. masses -- 1.3164 1.4490 1.4803 Frc consts -- 0.6969 0.8362 0.9144 IR Inten -- 11.1995 14.6078 3.5441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.06 -0.09 -0.08 -0.01 -0.03 -0.08 0.02 2 6 0.04 0.03 0.07 0.06 -0.04 0.02 -0.01 -0.03 -0.03 3 6 0.04 -0.03 -0.04 0.08 0.10 -0.02 -0.04 0.01 0.01 4 1 -0.08 -0.33 0.01 -0.13 -0.22 -0.03 0.06 0.09 0.04 5 1 -0.04 0.13 0.13 -0.12 0.53 0.05 0.00 -0.08 -0.04 6 1 -0.05 0.05 0.06 -0.13 -0.08 0.04 0.06 0.01 -0.05 7 6 0.02 -0.04 0.02 -0.04 -0.02 -0.00 0.12 0.04 -0.00 8 6 -0.06 0.00 -0.06 0.04 -0.01 -0.00 -0.12 -0.00 0.01 9 1 -0.21 0.14 0.21 0.09 -0.06 -0.01 -0.35 0.26 0.01 10 1 0.35 -0.14 0.08 -0.02 -0.03 0.00 0.09 0.14 -0.04 11 1 -0.20 0.21 0.15 -0.01 -0.04 -0.01 0.17 0.08 0.03 12 1 0.51 0.01 0.03 -0.16 0.01 -0.02 0.40 -0.02 0.05 13 1 -0.25 -0.03 0.06 -0.17 -0.00 0.03 0.50 0.01 -0.07 14 1 -0.20 0.06 0.03 -0.11 0.30 -0.08 -0.04 0.16 -0.04 15 1 -0.14 0.03 0.13 0.41 -0.11 -0.01 0.34 -0.10 -0.06 16 1 0.16 -0.10 0.04 -0.23 0.38 0.10 -0.20 0.24 0.03 16 17 18 A A A Frequencies -- 1072.3100 1120.4468 1217.1549 Red. masses -- 2.3471 2.0636 1.7314 Frc consts -- 1.5901 1.5264 1.5113 IR Inten -- 20.5981 9.9214 71.9284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.02 0.01 -0.01 -0.10 -0.08 0.02 -0.01 2 6 0.08 -0.05 0.03 0.00 0.00 0.20 0.19 -0.03 0.02 3 6 -0.04 0.04 -0.02 -0.02 -0.01 -0.10 -0.09 0.00 -0.01 4 1 0.12 0.08 0.08 0.09 -0.18 0.08 0.24 0.05 0.20 5 1 0.03 -0.12 0.03 0.00 -0.10 0.27 0.02 -0.22 0.01 6 1 0.11 0.14 -0.05 -0.02 0.26 0.03 0.24 0.05 -0.17 7 6 0.17 -0.17 -0.03 -0.01 0.04 -0.14 0.03 0.05 0.02 8 6 -0.07 0.19 0.02 0.00 -0.03 0.11 -0.03 -0.08 -0.05 9 1 0.33 -0.27 -0.04 -0.05 0.06 -0.22 -0.22 0.12 0.08 10 1 -0.51 -0.00 0.07 -0.28 0.26 -0.09 0.28 -0.02 -0.04 11 1 -0.51 0.01 -0.06 0.39 -0.22 -0.14 0.11 0.11 0.10 12 1 -0.02 -0.17 -0.03 -0.04 -0.18 0.02 -0.60 0.05 -0.01 13 1 -0.00 -0.16 0.01 0.09 0.21 0.05 -0.21 0.00 0.00 14 1 -0.06 0.06 -0.03 -0.22 0.07 0.03 0.04 0.13 -0.08 15 1 -0.14 0.03 0.02 0.02 -0.04 0.27 -0.20 0.04 0.00 16 1 -0.04 0.06 0.04 0.22 -0.03 0.09 -0.00 0.15 0.11 19 20 21 A A A Frequencies -- 1253.6261 1286.2170 1328.6436 Red. masses -- 1.3092 1.5025 1.1401 Frc consts -- 1.2122 1.4645 1.1857 IR Inten -- 10.9567 128.4329 64.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 -0.03 -0.07 0.00 0.00 -0.01 0.00 2 6 -0.07 0.05 0.08 0.02 0.16 -0.02 0.03 -0.01 -0.00 3 6 0.02 -0.02 -0.03 -0.03 -0.05 0.01 0.02 -0.08 0.01 4 1 -0.03 -0.02 -0.05 -0.03 -0.04 0.01 -0.23 0.48 -0.41 5 1 0.01 -0.03 0.14 0.08 -0.31 -0.06 -0.06 0.09 -0.03 6 1 -0.13 0.03 0.08 0.03 -0.02 -0.02 -0.24 0.49 0.37 7 6 0.01 -0.02 0.04 -0.03 -0.09 -0.01 0.05 0.00 -0.00 8 6 0.00 0.03 -0.09 0.02 0.01 0.02 -0.02 -0.01 0.00 9 1 0.03 -0.03 0.14 -0.00 0.02 -0.02 -0.07 0.04 -0.01 10 1 0.17 -0.19 0.05 -0.09 -0.00 0.01 0.02 0.03 -0.01 11 1 -0.23 0.15 0.07 -0.03 -0.06 -0.03 0.03 0.00 0.01 12 1 -0.53 0.11 -0.07 0.12 0.40 -0.27 -0.11 0.05 -0.04 13 1 0.63 0.02 0.01 -0.14 0.31 0.40 -0.19 0.05 0.07 14 1 -0.05 -0.02 0.00 0.27 0.17 -0.19 -0.07 0.07 0.02 15 1 0.14 -0.05 0.14 0.23 -0.08 -0.06 -0.04 -0.00 -0.02 16 1 0.10 -0.01 0.05 0.17 0.11 0.26 -0.07 0.05 -0.03 22 23 24 A A A Frequencies -- 1340.3621 1367.5339 1417.1443 Red. masses -- 1.1143 1.4658 1.4382 Frc consts -- 1.1795 1.6151 1.7018 IR Inten -- 18.1796 40.5064 7.7309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 0.06 -0.06 0.01 0.02 -0.05 0.03 2 6 -0.03 0.02 -0.01 -0.04 0.16 0.00 0.09 0.07 0.01 3 6 0.02 -0.02 0.00 0.01 -0.00 -0.01 -0.02 -0.06 -0.02 4 1 -0.06 0.02 -0.07 -0.10 -0.18 -0.00 0.14 0.17 0.01 5 1 -0.00 0.01 -0.01 0.14 -0.33 0.05 -0.05 0.00 0.19 6 1 -0.06 0.02 0.06 -0.14 -0.18 0.00 -0.03 0.07 0.04 7 6 0.02 0.04 0.01 0.08 0.00 0.00 -0.13 -0.00 0.01 8 6 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.02 0.03 -0.00 9 1 -0.00 0.00 -0.00 -0.10 0.11 0.00 0.07 -0.03 0.02 10 1 -0.00 0.02 -0.01 -0.10 0.06 -0.05 0.00 -0.17 0.10 11 1 0.00 0.01 0.01 -0.08 0.03 0.05 -0.02 -0.11 -0.12 12 1 -0.02 -0.32 0.21 -0.25 -0.29 0.15 0.20 -0.21 0.15 13 1 -0.09 -0.27 -0.30 -0.41 -0.26 -0.22 0.30 -0.19 -0.24 14 1 0.47 -0.04 -0.27 -0.28 0.10 0.13 -0.10 0.50 -0.05 15 1 0.19 -0.02 0.07 0.15 -0.06 -0.10 -0.23 0.02 -0.44 16 1 0.40 -0.04 0.38 -0.23 0.02 -0.20 0.01 -0.01 0.03 25 26 27 A A A Frequencies -- 1426.4300 1437.6621 1447.4541 Red. masses -- 1.1582 1.2342 1.1407 Frc consts -- 1.3885 1.5030 1.4081 IR Inten -- 3.0291 3.3078 23.7019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.03 2 6 -0.04 -0.05 -0.02 -0.02 0.03 0.01 0.06 0.04 -0.05 3 6 0.02 0.03 -0.05 0.00 -0.00 0.01 -0.01 -0.02 -0.02 4 1 0.23 0.21 0.05 -0.06 -0.09 -0.00 0.18 0.27 0.01 5 1 0.00 0.01 0.60 0.02 -0.03 -0.09 -0.00 -0.07 0.40 6 1 -0.32 -0.30 0.04 0.02 0.00 -0.01 -0.21 -0.19 0.04 7 6 0.06 0.00 0.01 0.03 -0.01 -0.00 -0.04 -0.01 0.02 8 6 -0.02 -0.01 0.01 -0.12 0.06 0.01 -0.01 0.02 0.01 9 1 0.00 -0.03 -0.08 0.35 -0.43 -0.06 0.05 -0.03 -0.07 10 1 0.07 0.11 -0.05 0.51 -0.13 0.17 0.10 -0.07 0.06 11 1 0.01 0.05 0.06 0.51 -0.09 -0.21 0.01 -0.09 -0.09 12 1 -0.04 0.14 -0.08 -0.08 -0.02 -0.00 0.14 -0.03 0.04 13 1 -0.15 0.09 0.12 -0.10 -0.01 0.01 -0.02 -0.07 -0.05 14 1 0.05 0.15 -0.05 -0.03 0.05 0.00 0.03 -0.36 0.05 15 1 0.05 0.04 -0.33 0.03 -0.01 -0.05 0.02 -0.05 0.51 16 1 0.14 -0.26 0.01 0.00 -0.03 -0.01 -0.19 0.35 -0.00 28 29 30 A A A Frequencies -- 1489.4554 1493.8152 1504.6813 Red. masses -- 1.2036 1.2004 1.0375 Frc consts -- 1.5733 1.5782 1.3840 IR Inten -- 29.4933 5.4298 22.1405 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 -0.07 0.05 0.01 0.00 -0.00 0.00 2 6 -0.05 0.07 -0.01 0.05 0.05 0.01 0.00 -0.01 -0.01 3 6 -0.01 -0.08 -0.00 -0.02 -0.06 -0.00 0.00 0.01 -0.00 4 1 0.28 0.10 0.13 0.19 0.12 0.08 0.00 0.04 -0.02 5 1 -0.22 0.40 0.02 -0.14 0.21 0.01 0.02 -0.04 0.07 6 1 0.25 0.07 -0.10 0.18 0.11 -0.06 -0.08 -0.05 0.02 7 6 0.00 -0.03 -0.00 -0.01 -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 -0.04 0.05 0.07 0.02 -0.09 0.69 10 1 0.00 0.41 -0.23 -0.05 -0.13 0.07 -0.44 -0.18 0.02 11 1 0.03 0.36 0.32 0.03 -0.08 -0.08 0.47 0.20 0.07 12 1 -0.00 -0.04 0.00 -0.03 -0.02 0.00 0.04 -0.01 -0.01 13 1 -0.05 -0.04 -0.01 -0.03 -0.01 -0.01 -0.04 0.02 0.01 14 1 0.00 0.04 -0.01 -0.12 -0.27 0.12 0.02 -0.01 -0.01 15 1 -0.08 -0.03 0.06 0.63 -0.01 -0.10 -0.03 0.00 0.02 16 1 -0.03 0.13 0.03 -0.04 -0.45 -0.24 -0.01 0.04 0.01 31 32 33 A A A Frequencies -- 1508.3481 2915.7139 2974.1698 Red. masses -- 1.2577 1.0748 1.0656 Frc consts -- 1.6859 5.3836 5.5537 IR Inten -- 8.3478 54.4960 60.6037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 2 6 0.10 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 -0.24 -0.04 -0.14 -0.01 0.01 0.02 0.02 -0.01 -0.03 5 1 0.18 -0.37 -0.04 0.01 0.00 0.00 -0.02 -0.01 -0.00 6 1 -0.21 0.01 0.11 -0.02 0.01 -0.03 0.04 -0.02 0.06 7 6 -0.08 -0.02 0.00 0.01 -0.04 -0.07 0.01 -0.04 0.04 8 6 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.22 -0.26 -0.06 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 10 1 0.07 0.39 -0.21 0.00 -0.02 -0.03 0.00 0.00 0.00 11 1 0.02 0.32 0.29 0.00 0.01 -0.00 0.00 -0.03 0.03 12 1 0.12 -0.03 0.02 -0.05 0.52 0.84 0.00 -0.03 -0.00 13 1 0.19 -0.02 -0.04 -0.00 -0.03 -0.02 -0.05 0.52 -0.48 14 1 -0.06 -0.09 0.04 0.02 0.01 0.04 0.28 0.14 0.56 15 1 0.22 0.01 -0.04 -0.00 -0.02 -0.00 -0.02 -0.16 -0.02 16 1 -0.04 -0.16 -0.09 0.01 0.01 -0.02 0.11 0.07 -0.15 34 35 36 A A A Frequencies -- 2978.5288 2991.4677 3018.4592 Red. masses -- 1.0621 1.0497 1.0873 Frc consts -- 5.5514 5.5347 5.8366 IR Inten -- 41.4782 21.9730 11.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.03 0.01 0.00 0.02 -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 -0.01 0.02 -0.00 -0.03 0.04 -0.02 0.01 -0.01 -0.08 4 1 0.12 -0.07 -0.17 0.25 -0.14 -0.35 -0.48 0.28 0.62 5 1 -0.10 -0.04 -0.01 -0.24 -0.10 -0.01 0.08 0.03 -0.01 6 1 0.14 -0.09 0.24 0.37 -0.24 0.62 0.28 -0.18 0.42 7 6 -0.00 0.04 -0.03 0.00 -0.01 0.01 -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 -0.00 -0.01 -0.00 0.01 0.02 11 1 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 12 1 0.00 0.00 -0.03 -0.01 0.03 0.05 0.00 0.00 0.01 13 1 0.05 -0.48 0.44 -0.02 0.15 -0.13 0.00 -0.02 0.02 14 1 0.27 0.13 0.52 -0.14 -0.07 -0.27 0.01 0.01 0.03 15 1 -0.01 -0.15 -0.02 0.01 0.07 0.01 -0.00 -0.00 -0.00 16 1 0.10 0.06 -0.13 -0.03 -0.02 0.04 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3034.2855 3048.0085 3111.1084 Red. masses -- 1.0782 1.0373 1.1031 Frc consts -- 5.8487 5.6780 6.2909 IR Inten -- 11.4077 2.5376 4.4935 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 5 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 6 1 0.01 -0.01 0.02 0.00 0.00 -0.00 -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 -0.00 0.00 -0.00 0.04 -0.03 -0.01 -0.01 0.01 -0.09 9 1 0.00 -0.00 -0.00 -0.31 -0.30 -0.03 0.06 0.06 -0.02 10 1 -0.00 0.00 0.00 -0.06 0.31 0.58 -0.07 0.34 0.60 11 1 0.00 -0.00 0.00 -0.07 0.40 -0.45 0.08 -0.48 0.52 12 1 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 0.02 0.03 13 1 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.01 -0.04 0.03 14 1 0.15 0.07 0.24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.02 0.23 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.58 -0.35 0.62 0.00 0.00 0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3126.9676 3147.7600 3154.4277 Red. masses -- 1.1011 1.1011 1.1001 Frc consts -- 6.3435 6.4281 6.4495 IR Inten -- 1.4907 3.6410 3.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.09 -0.00 -0.00 -0.01 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 0.01 0.00 -0.00 -0.09 -0.02 -0.00 4 1 0.00 0.00 -0.00 -0.01 0.00 0.01 0.10 -0.07 -0.16 5 1 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.87 0.39 0.03 6 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.07 -0.06 0.15 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 0.60 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.03 0.11 0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.05 0.22 -0.27 -0.00 0.00 -0.00 0.00 -0.00 0.01 12 1 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.06 0.02 0.13 0.00 -0.00 0.01 15 1 -0.00 0.00 0.00 0.08 0.94 0.08 0.01 0.06 0.00 16 1 0.00 0.00 -0.00 0.16 0.09 -0.19 0.01 0.00 -0.01 ------------------- - 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 -- 229.400047 515.283505 700.774418 X 0.999961 -0.008812 0.000789 Y 0.008812 0.999961 0.000033 Z -0.000789 -0.000026 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37757 0.16809 0.12360 Rotational constants (GHZ): 7.86722 3.50242 2.57535 Zero-point vibrational energy 379121.7 (Joules/Mol) 90.61227 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.34 117.53 240.60 336.76 377.50 (Kelvin) 572.99 579.95 712.92 910.10 1093.87 1160.40 1344.75 1363.78 1423.98 1473.24 1542.81 1612.07 1751.21 1803.69 1850.58 1911.62 1928.48 1967.58 2038.95 2052.31 2068.48 2082.56 2142.99 2149.27 2164.90 2170.18 4195.06 4279.17 4285.44 4304.05 4342.89 4365.66 4385.40 4476.19 4499.01 4528.92 4538.52 Zero-point correction= 0.144400 (Hartree/Particle) Thermal correction to Energy= 0.151948 Thermal correction to Enthalpy= 0.152892 Thermal correction to Gibbs Free Energy= 0.112863 Sum of electronic and zero-point Energies= -196.785205 Sum of electronic and thermal Energies= -196.777656 Sum of electronic and thermal Enthalpies= -196.776712 Sum of electronic and thermal Free Energies= -196.816742 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.349 25.624 84.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.919 Vibrational 93.572 19.663 19.630 Vibration 1 0.594 1.983 5.564 Vibration 2 0.600 1.962 3.850 Vibration 3 0.624 1.883 2.466 Vibration 4 0.654 1.789 1.848 Vibration 5 0.670 1.742 1.646 Vibration 6 0.765 1.474 0.969 Vibration 7 0.768 1.463 0.951 Vibration 8 0.851 1.260 0.669 Q Log10(Q) Ln(Q) Total Bot 0.122122D-51 -51.913207 -119.534577 Total V=0 0.320663D+15 14.506048 33.401411 Vib (Bot) 0.503162D-64 -64.298292 -148.052289 Vib (Bot) 1 0.603587D+01 0.780740 1.797720 Vib (Bot) 2 0.252042D+01 0.401473 0.924425 Vib (Bot) 3 0.120620D+01 0.081420 0.187476 Vib (Bot) 4 0.839985D+00 -0.075729 -0.174372 Vib (Bot) 5 0.739408D+00 -0.131116 -0.301905 Vib (Bot) 6 0.448119D+00 -0.348607 -0.802697 Vib (Bot) 7 0.441176D+00 -0.355388 -0.818311 Vib (Bot) 8 0.333010D+00 -0.477543 -1.099582 Vib (V=0) 0.132118D+03 2.120963 4.883698 Vib (V=0) 1 0.655654D+01 0.816675 1.880463 Vib (V=0) 2 0.306954D+01 0.487073 1.121526 Vib (V=0) 3 0.180573D+01 0.256652 0.590963 Vib (V=0) 4 0.147753D+01 0.169538 0.390375 Vib (V=0) 5 0.139259D+01 0.143825 0.331168 Vib (V=0) 6 0.117142D+01 0.068714 0.158220 Vib (V=0) 7 0.116681D+01 0.067000 0.154274 Vib (V=0) 8 0.110075D+01 0.041687 0.095988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.103028D+06 5.012955 11.542755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004630 0.000004523 0.000001857 2 6 0.000004619 -0.000001493 -0.000003012 3 6 -0.000001077 0.000001271 -0.000001560 4 1 0.000000644 -0.000000925 -0.000000200 5 1 -0.000000062 -0.000001864 -0.000000947 6 1 0.000000078 -0.000001545 0.000000039 7 6 -0.000003233 0.000002558 0.000002020 8 6 0.000000224 -0.000001419 -0.000000755 9 1 0.000000748 -0.000000285 0.000001925 10 1 0.000000512 0.000000458 0.000000491 11 1 0.000000693 0.000000298 0.000000175 12 1 0.000001126 0.000000175 0.000001066 13 1 0.000000181 0.000000011 0.000000184 14 1 0.000001120 -0.000001476 -0.000000783 15 1 -0.000001756 0.000000791 0.000000595 16 1 0.000000811 -0.000001076 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004630 RMS 0.000001672 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003655 RMS 0.000000855 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 --- 0.00019 0.00046 0.00219 0.00277 0.01978 Eigenvalues --- 0.02574 0.03425 0.04421 0.04537 0.04549 Eigenvalues --- 0.04569 0.04998 0.05282 0.08102 0.10029 Eigenvalues --- 0.10706 0.11897 0.12112 0.12386 0.12423 Eigenvalues --- 0.13945 0.14697 0.15268 0.16096 0.20014 Eigenvalues --- 0.20529 0.22449 0.29435 0.30282 0.31421 Eigenvalues --- 0.31553 0.32020 0.32221 0.32683 0.33567 Eigenvalues --- 0.33798 0.33961 0.34641 0.34727 0.35123 Eigenvalues --- 0.35221 0.37793 Angle between quadratic step and forces= 80.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023870 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76425 -0.00000 0.00000 -0.00000 -0.00000 2.76425 R2 2.08426 0.00000 0.00000 0.00000 0.00000 2.08427 R3 2.05516 0.00000 0.00000 -0.00000 -0.00000 2.05516 R4 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 R5 2.75771 -0.00000 0.00000 -0.00001 -0.00001 2.75770 R6 2.76267 0.00000 0.00000 0.00002 0.00002 2.76269 R7 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 R8 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R9 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 R10 2.87643 0.00000 0.00000 -0.00001 -0.00001 2.87642 R11 2.09690 -0.00000 0.00000 -0.00002 -0.00002 2.09687 R12 2.08369 0.00000 0.00000 0.00002 0.00002 2.08371 R13 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R14 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R15 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 A1 1.86729 -0.00000 0.00000 0.00003 0.00003 1.86731 A2 1.99759 -0.00000 0.00000 0.00001 0.00001 1.99759 A3 1.92208 0.00000 0.00000 -0.00002 -0.00002 1.92205 A4 1.91039 0.00000 0.00000 0.00004 0.00004 1.91043 A5 1.81203 -0.00000 0.00000 -0.00004 -0.00004 1.81199 A6 1.94357 0.00000 0.00000 -0.00001 -0.00001 1.94357 A7 2.08452 0.00000 0.00000 0.00001 0.00001 2.08453 A8 2.08346 -0.00000 0.00000 -0.00001 -0.00001 2.08345 A9 2.11519 0.00000 0.00000 0.00000 0.00000 2.11519 A10 1.90453 0.00000 0.00000 0.00001 0.00001 1.90453 A11 1.99539 0.00000 0.00000 0.00001 0.00001 1.99540 A12 1.89270 0.00000 0.00000 -0.00001 -0.00001 1.89270 A13 1.93592 -0.00000 0.00000 -0.00001 -0.00001 1.93591 A14 1.80029 -0.00000 0.00000 -0.00002 -0.00002 1.80027 A15 1.92446 0.00000 0.00000 0.00002 0.00002 1.92447 A16 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A17 1.79931 -0.00000 0.00000 0.00010 0.00010 1.79941 A18 1.86236 -0.00000 0.00000 -0.00010 -0.00010 1.86226 A19 1.94641 -0.00000 0.00000 0.00003 0.00003 1.94645 A20 1.96658 0.00000 0.00000 -0.00002 -0.00002 1.96656 A21 1.75448 0.00000 0.00000 -0.00000 -0.00000 1.75448 A22 1.90878 0.00000 0.00000 0.00001 0.00001 1.90879 A23 1.94812 0.00000 0.00000 0.00003 0.00003 1.94814 A24 1.95768 -0.00000 0.00000 -0.00002 -0.00002 1.95766 A25 1.87603 -0.00000 0.00000 -0.00001 -0.00001 1.87602 A26 1.87566 -0.00000 0.00000 -0.00001 -0.00001 1.87566 A27 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 D1 1.11378 -0.00000 0.00000 -0.00019 -0.00019 1.11359 D2 -2.03248 -0.00000 0.00000 -0.00016 -0.00016 -2.03264 D3 -3.04995 -0.00000 0.00000 -0.00012 -0.00012 -3.05007 D4 0.08698 -0.00000 0.00000 -0.00009 -0.00009 0.08689 D5 -0.84466 0.00000 0.00000 -0.00015 -0.00015 -0.84481 D6 2.29227 0.00000 0.00000 -0.00012 -0.00012 2.29215 D7 -2.18861 0.00000 0.00000 -0.00005 -0.00005 -2.18866 D8 -0.00951 -0.00000 0.00000 -0.00004 -0.00004 -0.00955 D9 2.14538 0.00000 0.00000 -0.00002 -0.00002 2.14535 D10 0.95773 -0.00000 0.00000 -0.00008 -0.00008 0.95766 D11 3.13684 -0.00000 0.00000 -0.00007 -0.00007 3.13677 D12 -0.99146 0.00000 0.00000 -0.00006 -0.00006 -0.99152 D13 3.03927 0.00000 0.00000 0.00026 0.00026 3.03954 D14 -1.06562 0.00000 0.00000 0.00039 0.00039 -1.06524 D15 0.77399 0.00000 0.00000 0.00039 0.00039 0.77438 D16 -0.10707 0.00000 0.00000 0.00029 0.00029 -0.10677 D17 2.07122 0.00000 0.00000 0.00042 0.00042 2.07164 D18 -2.37235 0.00000 0.00000 0.00042 0.00042 -2.37193 D19 3.11803 0.00000 0.00000 0.00020 0.00020 3.11823 D20 -1.09150 0.00000 0.00000 0.00021 0.00021 -1.09129 D21 1.03887 0.00000 0.00000 0.00021 0.00021 1.03908 D22 1.01107 0.00000 0.00000 0.00003 0.00003 1.01111 D23 3.08473 0.00000 0.00000 0.00005 0.00005 3.08477 D24 -1.06810 0.00000 0.00000 0.00005 0.00005 -1.06805 D25 -0.94689 -0.00000 0.00000 0.00003 0.00003 -0.94686 D26 1.12676 0.00000 0.00000 0.00005 0.00005 1.12681 D27 -3.02606 0.00000 0.00000 0.00005 0.00005 -3.02601 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-6.171067D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4628 -DE/DX = 0.0 ! ! R2 R(1,14) 1.1029 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4619 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,6) 1.101 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R11 R(7,12) 1.1096 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1026 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,14) 106.9877 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.4533 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.1268 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.4575 -DE/DX = 0.0 ! ! A5 A(14,1,16) 103.8217 -DE/DX = 0.0 ! ! A6 A(15,1,16) 111.3586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4344 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.3734 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.1916 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.1213 -DE/DX = 0.0 ! ! A11 A(2,3,5) 114.3274 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.444 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.92 -DE/DX = 0.0 ! ! A14 A(4,3,6) 103.149 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.2632 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.1652 -DE/DX = 0.0 ! ! A17 A(2,7,12) 103.0931 -DE/DX = 0.0 ! ! A18 A(2,7,13) 106.7051 -DE/DX = 0.0 ! ! A19 A(8,7,12) 111.5213 -DE/DX = 0.0 ! ! A20 A(8,7,13) 112.6767 -DE/DX = 0.0 ! ! A21 A(12,7,13) 100.5246 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3652 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.6189 -DE/DX = 0.0 ! ! A24 A(7,8,11) 112.167 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.4886 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.4675 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.5416 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 63.8147 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -116.4526 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -174.749 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 4.9836 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -48.3954 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) 131.3372 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -125.3982 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -0.5447 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 122.9212 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 54.8741 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 179.7277 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -56.8065 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 174.1376 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -61.0558 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) 44.3466 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -6.1346 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) 118.672 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) -135.9256 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) 178.6502 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -62.5382 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 59.5226 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 57.9301 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 176.7418 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -61.1975 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -54.2528 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 64.5589 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -173.3804 -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 0.647759D+00 0.164644D+01 0.549193D+01 x 0.298849D+00 0.759598D+00 0.253375D+01 y -0.252782D-01 -0.642509D-01 -0.214318D+00 z -0.574144D+00 -0.145933D+01 -0.486780D+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 0.571918D+02 0.847496D+01 0.942966D+01 aniso 0.200503D+02 0.297115D+01 0.330585D+01 xx 0.609675D+02 0.903446D+01 0.100522D+02 yx -0.176134D+01 -0.261004D+00 -0.290406D+00 yy 0.449602D+02 0.666242D+01 0.741294D+01 zx -0.320559D+01 -0.475019D+00 -0.528530D+00 zy 0.171500D+01 0.254137D+00 0.282765D+00 zz 0.656478D+02 0.972800D+01 0.108239D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11791516 0.25417168 0.00181437 6 1.21764119 0.17247506 -2.41701021 6 3.97082739 0.32664236 -2.45079096 1 4.54999440 1.88444567 -3.69758103 1 4.83049483 0.51418943 -0.59515288 1 4.71257639 -1.35748693 -3.42172237 6 -0.23043864 -0.07345066 -4.75687056 6 1.09800833 0.09090524 -7.30285530 1 -0.27819060 -0.17970820 -8.80955302 1 1.97212856 1.93751004 -7.58609770 1 2.54629011 -1.36015773 -7.51964551 1 -1.21063480 -1.91168085 -4.51790535 1 -1.84135837 1.23942704 -4.60507667 1 0.25516710 2.12540878 0.84052765 1 -2.14693695 -0.04191406 -0.13628546 1 0.74907151 -1.07041347 1.34054669 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.647759D+00 0.164644D+01 0.549193D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.647759D+00 0.164644D+01 0.549193D+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 0.571918D+02 0.847496D+01 0.942966D+01 aniso 0.200503D+02 0.297115D+01 0.330585D+01 xx 0.593235D+02 0.879083D+01 0.978112D+01 yx 0.911598D+00 0.135085D+00 0.150302D+00 yy 0.448282D+02 0.664286D+01 0.739118D+01 zx -0.617235D-01 -0.914648D-02 -0.101768D-01 zy 0.145667D+01 0.215856D+00 0.240172D+00 zz 0.674239D+02 0.999119D+01 0.111167D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C5H11(+1) isoamyl tertiary carbocation\\1,1\C,-0.05619 79528,-0.135026295,-0.024390049\C,-0.0193197916,-0.035133321,1.4345090 614\C,1.2641819867,-0.1020462229,2.1257013436\H,1.223821418,-0.8970624 42,2.8840622336\H,2.1198558199,-0.2351900508,1.4690874454\H,1.38387038 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 14 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 14 minutes 12.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 09:25:01 2025.