Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273156/Gau-413959.inp" -scrdir="/scratch/webmo-1704971/273156/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 413962. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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) 2-pentyl carbocation C1 --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 H 1 B8 5 A7 6 D6 0 H 1 B9 5 A8 6 D7 0 C 3 B10 4 A9 2 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 Variables: B1 1.64768 B2 1.41561 B3 1.0905 B4 1.53065 B5 1.09313 B6 1.08958 B7 1.08965 B8 1.09014 B9 1.08865 B10 1.44872 B11 1.09627 B12 1.0878 B13 1.10867 B14 1.08776 B15 1.08795 A1 97.80338 A2 117.2978 A3 107.04252 A4 107.3546 A5 111.78534 A6 111.73445 A7 110.69412 A8 111.70693 A9 116.63686 A10 111.84488 A11 114.74316 A12 104.53759 A13 107.13597 A14 106.21533 D1 -83.99997 D2 173.20673 D3 177.90662 D4 -63.53429 D5 59.19247 D6 -61.90534 D7 59.69903 D8 -176.55518 D9 -132.85164 D10 -3.05769 D11 116.14448 D12 -66.99162 D13 54.64707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6477 estimate D2E/DX2 ! ! R2 R(1,5) 1.5306 estimate D2E/DX2 ! ! R3 R(1,9) 1.0901 estimate D2E/DX2 ! ! R4 R(1,10) 1.0887 estimate D2E/DX2 ! ! R5 R(2,3) 1.4156 estimate D2E/DX2 ! ! R6 R(2,15) 1.0878 estimate D2E/DX2 ! ! R7 R(2,16) 1.088 estimate D2E/DX2 ! ! R8 R(3,4) 1.0905 estimate D2E/DX2 ! ! R9 R(3,11) 1.4487 estimate D2E/DX2 ! ! R10 R(5,6) 1.0931 estimate D2E/DX2 ! ! R11 R(5,7) 1.0896 estimate D2E/DX2 ! ! R12 R(5,8) 1.0897 estimate D2E/DX2 ! ! R13 R(11,12) 1.0963 estimate D2E/DX2 ! ! R14 R(11,13) 1.0878 estimate D2E/DX2 ! ! R15 R(11,14) 1.1087 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.0425 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.2533 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.1476 estimate D2E/DX2 ! ! A4 A(5,1,9) 110.6941 estimate D2E/DX2 ! ! A5 A(5,1,10) 111.7069 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.9519 estimate D2E/DX2 ! ! A7 A(1,2,3) 97.8034 estimate D2E/DX2 ! ! A8 A(1,2,15) 107.136 estimate D2E/DX2 ! ! A9 A(1,2,16) 106.2153 estimate D2E/DX2 ! ! A10 A(3,2,15) 115.5014 estimate D2E/DX2 ! ! A11 A(3,2,16) 114.6384 estimate D2E/DX2 ! ! A12 A(15,2,16) 113.5192 estimate D2E/DX2 ! ! A13 A(2,3,4) 117.2978 estimate D2E/DX2 ! ! A14 A(2,3,11) 125.9637 estimate D2E/DX2 ! ! A15 A(4,3,11) 116.6369 estimate D2E/DX2 ! ! A16 A(1,5,6) 107.3546 estimate D2E/DX2 ! ! A17 A(1,5,7) 111.7853 estimate D2E/DX2 ! ! A18 A(1,5,8) 111.7344 estimate D2E/DX2 ! ! A19 A(6,5,7) 108.2408 estimate D2E/DX2 ! ! A20 A(6,5,8) 108.3918 estimate D2E/DX2 ! ! A21 A(7,5,8) 109.2021 estimate D2E/DX2 ! ! A22 A(3,11,12) 111.8449 estimate D2E/DX2 ! ! A23 A(3,11,13) 114.7432 estimate D2E/DX2 ! ! A24 A(3,11,14) 104.5376 estimate D2E/DX2 ! ! A25 A(12,11,13) 112.5687 estimate D2E/DX2 ! ! A26 A(12,11,14) 103.2171 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.896 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 173.2067 estimate D2E/DX2 ! ! D2 D(5,1,2,15) -66.9916 estimate D2E/DX2 ! ! D3 D(5,1,2,16) 54.6471 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 52.7374 estimate D2E/DX2 ! ! D5 D(9,1,2,15) 172.539 estimate D2E/DX2 ! ! D6 D(9,1,2,16) -65.8223 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -66.291 estimate D2E/DX2 ! ! D8 D(10,1,2,15) 53.5106 estimate D2E/DX2 ! ! D9 D(10,1,2,16) 175.1493 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 177.9066 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -63.5343 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 59.1925 estimate D2E/DX2 ! ! D13 D(9,1,5,6) -61.9053 estimate D2E/DX2 ! ! D14 D(9,1,5,7) 56.6537 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 179.3805 estimate D2E/DX2 ! ! D16 D(10,1,5,6) 59.699 estimate D2E/DX2 ! ! D17 D(10,1,5,7) 178.2581 estimate D2E/DX2 ! ! D18 D(10,1,5,8) -59.0151 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -84.0 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 92.1952 estimate D2E/DX2 ! ! D21 D(15,2,3,4) 162.7424 estimate D2E/DX2 ! ! D22 D(15,2,3,11) -21.0625 estimate D2E/DX2 ! ! D23 D(16,2,3,4) 27.8973 estimate D2E/DX2 ! ! D24 D(16,2,3,11) -155.9076 estimate D2E/DX2 ! ! D25 D(2,3,11,12) -132.8516 estimate D2E/DX2 ! ! D26 D(2,3,11,13) -3.0577 estimate D2E/DX2 ! ! D27 D(2,3,11,14) 116.1445 estimate D2E/DX2 ! ! D28 D(4,3,11,12) 43.3658 estimate D2E/DX2 ! ! D29 D(4,3,11,13) 173.1597 estimate D2E/DX2 ! ! D30 D(4,3,11,14) -67.6381 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.647681 3 6 0 1.402501 0.000000 1.839884 4 1 0 1.911743 -0.963747 1.807431 5 6 0 -1.453160 -0.173106 -0.448605 6 1 0 -1.463783 -0.135990 -1.541049 7 1 0 -1.861152 -1.133842 -0.136016 8 1 0 -2.089938 0.626548 -0.071230 9 1 0 0.619234 -0.813961 -0.377374 10 1 0 0.415964 0.947190 -0.339080 11 6 0 2.239318 1.171720 1.999898 12 1 0 3.133207 1.124098 1.367047 13 1 0 1.715355 2.120921 1.911587 14 1 0 2.650005 1.082396 3.025813 15 1 0 -0.516615 0.902000 1.968178 16 1 0 -0.499430 -0.917556 1.951490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647681 0.000000 3 C 2.313478 1.415609 0.000000 4 H 2.801852 2.146879 1.090500 0.000000 5 C 1.530649 2.556571 3.663597 4.127636 0.000000 6 H 2.129785 3.511289 4.434499 4.826145 1.093126 7 H 2.183571 2.816213 3.980101 4.247429 1.089579 8 H 2.182998 2.777599 4.030142 4.698069 1.089653 9 H 1.090135 2.268663 2.488428 2.542909 2.170389 10 H 1.088655 2.239958 2.572607 3.239837 2.181899 11 C 3.222897 2.551770 1.448722 2.169002 4.630131 12 H 3.598527 3.340559 2.117195 2.458660 5.100401 13 H 3.330903 2.740510 2.145070 3.092669 4.568649 14 H 4.165291 3.177004 2.033292 2.493229 5.521216 15 H 2.225807 1.087755 2.124398 3.066557 2.806030 16 H 2.213516 1.087952 2.114641 2.415914 2.687798 6 7 8 9 10 6 H 0.000000 7 H 1.768538 0.000000 8 H 1.770283 1.776376 0.000000 9 H 2.480473 2.512546 3.083570 0.000000 10 H 2.480213 3.091470 2.540493 1.773256 0.000000 11 C 5.287851 5.166391 4.830035 3.495572 2.974197 12 H 5.583651 5.683406 5.440353 3.622035 3.213343 13 H 5.207808 5.251434 4.543674 3.879995 2.851590 14 H 6.266095 5.937963 5.680364 4.393391 4.041253 15 H 3.780108 3.221810 2.590445 3.120302 2.489013 16 H 3.706568 2.501748 3.000894 2.585681 3.092238 11 12 13 14 15 11 C 0.000000 12 H 1.096269 0.000000 13 H 1.087805 1.816724 0.000000 14 H 1.108668 1.728216 1.787066 0.000000 15 H 2.769281 3.705656 2.543750 3.343443 0.000000 16 H 3.445020 4.207847 3.760215 3.882386 1.819714 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934227 -0.465472 -0.272307 2 6 0 -0.006092 0.793479 0.223369 3 6 0 -1.216538 0.379617 -0.382840 4 1 0 -1.364965 0.639180 -1.431547 5 6 0 2.372562 -0.139621 0.137448 6 1 0 2.995386 -0.988876 -0.155439 7 1 0 2.746389 0.748765 -0.370692 8 1 0 2.463869 -0.001567 1.214457 9 1 0 0.860145 -0.589267 -1.352854 10 1 0 0.572532 -1.370429 0.212874 11 6 0 -2.247590 -0.425933 0.239104 12 1 0 -2.576499 -1.242744 -0.413924 13 1 0 -2.015178 -0.764519 1.246409 14 1 0 -3.133830 0.238976 0.279342 15 1 0 -0.001351 0.788214 1.311101 16 1 0 0.434084 1.689852 -0.208373 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4625827 2.3360190 2.2245962 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 179.9130052474 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= 1.75D-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) = -196.908798551 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0051 ********************************************************************** 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 -- -10.47865 -10.39256 -10.39072 -10.38344 -10.32950 Alpha occ. eigenvalues -- -1.05546 -0.96543 -0.90089 -0.79814 -0.78680 Alpha occ. eigenvalues -- -0.70712 -0.66546 -0.64037 -0.62648 -0.59964 Alpha occ. eigenvalues -- -0.59537 -0.57476 -0.55121 -0.52884 -0.52358 Alpha virt. eigenvalues -- -0.31622 -0.15261 -0.12885 -0.12604 -0.11837 Alpha virt. eigenvalues -- -0.09481 -0.08875 -0.08472 -0.07952 -0.07411 Alpha virt. eigenvalues -- -0.05822 -0.05126 -0.04812 -0.04024 -0.03213 Alpha virt. eigenvalues -- -0.02351 -0.01517 -0.00496 -0.00196 0.01277 Alpha virt. eigenvalues -- 0.01669 0.02155 0.03993 0.04137 0.04495 Alpha virt. eigenvalues -- 0.05187 0.07140 0.07271 0.07736 0.09511 Alpha virt. eigenvalues -- 0.11033 0.11760 0.12731 0.13120 0.14889 Alpha virt. eigenvalues -- 0.16614 0.20863 0.22239 0.23511 0.24732 Alpha virt. eigenvalues -- 0.26960 0.27288 0.29819 0.31040 0.32267 Alpha virt. eigenvalues -- 0.33694 0.36604 0.37252 0.38306 0.39876 Alpha virt. eigenvalues -- 0.41556 0.42413 0.42944 0.43733 0.44221 Alpha virt. eigenvalues -- 0.45744 0.46637 0.48099 0.49190 0.50730 Alpha virt. eigenvalues -- 0.53443 0.54266 0.54951 0.56651 0.58834 Alpha virt. eigenvalues -- 0.60849 0.61961 0.65018 0.70906 0.72912 Alpha virt. eigenvalues -- 0.73789 0.75163 0.78276 0.80923 0.85121 Alpha virt. eigenvalues -- 0.87354 0.89771 0.90867 0.96001 0.98371 Alpha virt. eigenvalues -- 1.01862 1.03770 1.05399 1.07366 1.10720 Alpha virt. eigenvalues -- 1.11520 1.13014 1.14483 1.17765 1.19518 Alpha virt. eigenvalues -- 1.24159 1.26987 1.31225 1.33836 1.48585 Alpha virt. eigenvalues -- 1.51151 1.53176 1.54964 1.58332 1.63813 Alpha virt. eigenvalues -- 1.67979 1.69578 1.70739 1.75245 1.81312 Alpha virt. eigenvalues -- 1.83837 1.94256 1.96409 1.99043 2.01072 Alpha virt. eigenvalues -- 2.02650 2.04025 2.06858 2.09228 2.10995 Alpha virt. eigenvalues -- 2.13153 2.14093 2.17346 2.19386 2.20444 Alpha virt. eigenvalues -- 2.23723 2.27247 2.30276 2.34688 2.37936 Alpha virt. eigenvalues -- 2.41216 2.45901 2.47750 2.49526 2.51906 Alpha virt. eigenvalues -- 2.52071 2.54799 2.57778 2.62863 2.64981 Alpha virt. eigenvalues -- 2.69794 2.72243 2.79097 2.91403 2.91898 Alpha virt. eigenvalues -- 2.94147 2.99271 3.01004 3.05531 3.06552 Alpha virt. eigenvalues -- 3.10039 3.12789 3.17258 3.18876 3.20190 Alpha virt. eigenvalues -- 3.24947 3.26883 3.27395 3.28002 3.31491 Alpha virt. eigenvalues -- 3.34959 3.36525 3.39086 3.41667 3.41914 Alpha virt. eigenvalues -- 3.45678 3.48081 3.53361 3.58216 3.69701 Alpha virt. eigenvalues -- 3.78426 3.96585 3.98754 3.99729 4.05726 Alpha virt. eigenvalues -- 4.06806 4.09197 4.15878 4.23487 4.29445 Alpha virt. eigenvalues -- 4.59312 23.59583 23.66935 23.80151 23.82365 Alpha virt. eigenvalues -- 23.85878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189809 -0.114346 0.236557 -0.012063 0.052616 -0.022106 2 C -0.114346 5.644942 -0.062842 -0.010718 0.132665 0.012135 3 C 0.236557 -0.062842 4.985721 0.395159 -0.130099 0.004181 4 H -0.012063 -0.010718 0.395159 0.471326 -0.001677 0.000010 5 C 0.052616 0.132665 -0.130099 -0.001677 5.275015 0.378757 6 H -0.022106 0.012135 0.004181 0.000010 0.378757 0.501772 7 H -0.039600 -0.000179 -0.010431 0.000066 0.424213 -0.019645 8 H -0.016427 -0.030501 0.012360 -0.000034 0.406882 -0.020478 9 H 0.455983 -0.073194 0.029785 -0.000165 -0.045126 -0.002944 10 H 0.424221 -0.026162 -0.018082 0.000389 -0.031687 -0.003397 11 C -0.016292 -0.052217 0.358582 -0.032313 0.002910 -0.000057 12 H -0.007105 -0.013608 -0.003518 -0.004781 -0.000337 -0.000016 13 H -0.009816 0.045638 -0.066601 0.004156 0.001263 0.000006 14 H 0.004622 -0.028426 0.000549 -0.001116 -0.001364 0.000002 15 H -0.025822 0.442186 -0.040827 0.003697 -0.002446 -0.000013 16 H -0.039312 0.455794 -0.055258 -0.005259 -0.001606 0.000140 7 8 9 10 11 12 1 C -0.039600 -0.016427 0.455983 0.424221 -0.016292 -0.007105 2 C -0.000179 -0.030501 -0.073194 -0.026162 -0.052217 -0.013608 3 C -0.010431 0.012360 0.029785 -0.018082 0.358582 -0.003518 4 H 0.000066 -0.000034 -0.000165 0.000389 -0.032313 -0.004781 5 C 0.424213 0.406882 -0.045126 -0.031687 0.002910 -0.000337 6 H -0.019645 -0.020478 -0.002944 -0.003397 -0.000057 -0.000016 7 H 0.518138 -0.028742 -0.006429 0.005705 -0.000722 0.000000 8 H -0.028742 0.523848 0.005673 -0.006041 -0.000366 0.000003 9 H -0.006429 0.005673 0.516790 -0.035916 -0.006981 0.000205 10 H 0.005705 -0.006041 -0.035916 0.523709 0.007293 -0.000337 11 C -0.000722 -0.000366 -0.006981 0.007293 5.083192 0.393233 12 H 0.000000 0.000003 0.000205 -0.000337 0.393233 0.453289 13 H -0.000001 -0.000026 0.000036 0.000658 0.403393 -0.019927 14 H 0.000002 -0.000002 -0.000096 0.000004 0.376676 -0.015480 15 H -0.000305 0.002344 0.003857 -0.005946 -0.010496 0.000307 16 H 0.002827 -0.000320 -0.003489 0.004394 0.004682 -0.000112 13 14 15 16 1 C -0.009816 0.004622 -0.025822 -0.039312 2 C 0.045638 -0.028426 0.442186 0.455794 3 C -0.066601 0.000549 -0.040827 -0.055258 4 H 0.004156 -0.001116 0.003697 -0.005259 5 C 0.001263 -0.001364 -0.002446 -0.001606 6 H 0.000006 0.000002 -0.000013 0.000140 7 H -0.000001 0.000002 -0.000305 0.002827 8 H -0.000026 -0.000002 0.002344 -0.000320 9 H 0.000036 -0.000096 0.003857 -0.003489 10 H 0.000658 0.000004 -0.005946 0.004394 11 C 0.403393 0.376676 -0.010496 0.004682 12 H -0.019927 -0.015480 0.000307 -0.000112 13 H 0.476662 -0.014435 0.001520 0.000001 14 H -0.014435 0.448590 -0.000268 -0.000325 15 H 0.001520 -0.000268 0.478755 -0.027581 16 H 0.000001 -0.000325 -0.027581 0.480481 Mulliken charges: 1 1 C -0.060920 2 C -0.321163 3 C 0.364765 4 H 0.193321 5 C -0.459978 6 H 0.171654 7 H 0.155103 8 H 0.151827 9 H 0.162010 10 H 0.161196 11 C -0.510518 12 H 0.218182 13 H 0.177473 14 H 0.231068 15 H 0.181038 16 H 0.184942 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262287 2 C 0.044817 3 C 0.558085 5 C 0.018606 11 C 0.116204 Electronic spatial extent (au): = 597.0411 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8334 Y= 0.3366 Z= -0.6001 Tot= 2.9158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9183 YY= -28.1224 ZZ= -27.9555 XY= -0.0140 XZ= 0.5782 YZ= -0.5610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4138 YY= -4.7904 ZZ= -4.6234 XY= -0.0140 XZ= 0.5782 YZ= -0.5610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3379 YYY= 0.5680 ZZZ= -0.4300 XYY= -1.4259 XXY= -3.5821 XXZ= -0.6515 XZZ= -3.0040 YZZ= 0.6103 YYZ= -1.3851 XYZ= 0.9305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.3673 YYYY= -99.3106 ZZZZ= -67.3292 XXXY= -2.9593 XXXZ= -2.6642 YYYX= 3.6874 YYYZ= -1.8669 ZZZX= 3.1205 ZZZY= -1.3169 XXYY= -104.9087 XXZZ= -106.8408 YYZZ= -29.1162 XXYZ= 0.0709 YYXZ= -0.0284 ZZXY= 0.7204 N-N= 1.799130052474D+02 E-N=-8.065408069802D+02 KE= 1.959172937768D+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 0.000005406 -0.000071260 0.000010612 2 6 -0.000002569 0.000106654 -0.000059938 3 6 -0.000013175 -0.000035513 0.000179058 4 1 0.000018793 0.000014373 -0.000122547 5 6 -0.000001052 -0.000001670 0.000006886 6 1 0.000004937 0.000001601 -0.000001510 7 1 -0.000003085 -0.000001367 0.000003139 8 1 -0.000002846 0.000000136 -0.000003776 9 1 -0.000004340 0.000000865 -0.000001639 10 1 -0.000004745 -0.000002126 -0.000000493 11 6 -0.000013049 0.000001797 -0.000013487 12 1 0.000003241 -0.000000541 0.000005139 13 1 0.000000531 0.000002135 -0.000001852 14 1 0.000003192 -0.000005416 0.000005405 15 1 0.000008097 -0.000006666 -0.000006730 16 1 0.000000663 -0.000003002 0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179058 RMS 0.000038210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090660 RMS 0.000017524 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00361 0.01444 0.01670 0.01882 Eigenvalues --- 0.04092 0.04965 0.05364 0.05910 0.06262 Eigenvalues --- 0.06460 0.06904 0.07191 0.07336 0.08367 Eigenvalues --- 0.11116 0.11419 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20769 Eigenvalues --- 0.21858 0.21872 0.22005 0.29364 0.32741 Eigenvalues --- 0.34098 0.34454 0.34755 0.34797 0.34853 Eigenvalues --- 0.34861 0.34969 0.35050 0.35068 0.35073 Eigenvalues --- 0.38413 0.43129 RFO step: Lambda=-8.27609923D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114383 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11367 -0.00001 0.00000 -0.00006 -0.00006 3.11360 R2 2.89251 0.00000 0.00000 0.00000 0.00000 2.89251 R3 2.06006 -0.00000 0.00000 -0.00001 -0.00001 2.06005 R4 2.05726 -0.00000 0.00000 -0.00001 -0.00001 2.05725 R5 2.67511 0.00001 0.00000 0.00001 0.00001 2.67513 R6 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R7 2.05593 0.00000 0.00000 0.00001 0.00001 2.05594 R8 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R9 2.73769 -0.00001 0.00000 -0.00002 -0.00002 2.73767 R10 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R11 2.05901 0.00000 0.00000 0.00001 0.00001 2.05901 R12 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R13 2.07165 -0.00000 0.00000 -0.00000 -0.00000 2.07165 R14 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 R15 2.09508 0.00001 0.00000 0.00002 0.00002 2.09510 A1 1.86824 -0.00000 0.00000 -0.00002 -0.00002 1.86823 A2 1.92428 0.00000 0.00000 0.00002 0.00002 1.92431 A3 1.88753 0.00000 0.00000 0.00003 0.00003 1.88756 A4 1.93198 -0.00000 0.00000 -0.00004 -0.00004 1.93194 A5 1.94965 -0.00000 0.00000 -0.00002 -0.00002 1.94964 A6 1.90157 0.00000 0.00000 0.00002 0.00002 1.90159 A7 1.70699 0.00002 0.00000 0.00010 0.00010 1.70709 A8 1.86988 0.00004 0.00000 0.00046 0.00046 1.87033 A9 1.85381 -0.00005 0.00000 -0.00051 -0.00051 1.85330 A10 2.01588 -0.00001 0.00000 0.00013 0.00013 2.01601 A11 2.00082 -0.00001 0.00000 -0.00018 -0.00018 2.00063 A12 1.98128 0.00001 0.00000 0.00001 0.00001 1.98129 A13 2.04723 0.00001 0.00000 -0.00000 -0.00000 2.04723 A14 2.19848 -0.00001 0.00000 -0.00006 -0.00006 2.19842 A15 2.03570 -0.00000 0.00000 -0.00006 -0.00006 2.03564 A16 1.87369 -0.00001 0.00000 -0.00006 -0.00006 1.87363 A17 1.95102 0.00000 0.00000 0.00002 0.00002 1.95104 A18 1.95013 0.00001 0.00000 0.00004 0.00004 1.95018 A19 1.88916 0.00000 0.00000 0.00002 0.00002 1.88918 A20 1.89179 -0.00000 0.00000 -0.00002 -0.00002 1.89178 A21 1.90594 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A22 1.95206 0.00000 0.00000 0.00003 0.00003 1.95209 A23 2.00265 0.00000 0.00000 0.00003 0.00003 2.00267 A24 1.82453 -0.00001 0.00000 -0.00006 -0.00006 1.82446 A25 1.96469 -0.00000 0.00000 0.00001 0.00001 1.96471 A26 1.80148 -0.00000 0.00000 -0.00004 -0.00004 1.80144 A27 1.90059 0.00000 0.00000 0.00002 0.00002 1.90061 D1 3.02303 -0.00001 0.00000 -0.00052 -0.00052 3.02251 D2 -1.16922 0.00000 0.00000 -0.00019 -0.00019 -1.16941 D3 0.95377 0.00000 0.00000 -0.00020 -0.00020 0.95357 D4 0.92044 -0.00001 0.00000 -0.00048 -0.00048 0.91996 D5 3.01137 0.00001 0.00000 -0.00015 -0.00014 3.01123 D6 -1.14882 0.00001 0.00000 -0.00016 -0.00016 -1.14898 D7 -1.15700 -0.00001 0.00000 -0.00054 -0.00054 -1.15753 D8 0.93394 0.00000 0.00000 -0.00020 -0.00020 0.93374 D9 3.05693 0.00000 0.00000 -0.00022 -0.00022 3.05671 D10 3.10506 0.00000 0.00000 0.00018 0.00018 3.10523 D11 -1.10888 0.00000 0.00000 0.00017 0.00017 -1.10871 D12 1.03310 0.00000 0.00000 0.00021 0.00021 1.03332 D13 -1.08045 0.00000 0.00000 0.00017 0.00017 -1.08028 D14 0.98879 0.00000 0.00000 0.00017 0.00017 0.98896 D15 3.13078 0.00000 0.00000 0.00021 0.00021 3.13099 D16 1.04194 -0.00000 0.00000 0.00016 0.00016 1.04211 D17 3.11119 -0.00000 0.00000 0.00016 0.00016 3.11135 D18 -1.03001 0.00000 0.00000 0.00020 0.00020 -1.02981 D19 -1.46608 0.00009 0.00000 0.00358 0.00358 -1.46250 D20 1.60911 0.00005 0.00000 0.00134 0.00134 1.61045 D21 2.84039 0.00004 0.00000 0.00294 0.00294 2.84333 D22 -0.36761 0.00000 0.00000 0.00070 0.00070 -0.36691 D23 0.48690 0.00004 0.00000 0.00299 0.00299 0.48989 D24 -2.72110 0.00001 0.00000 0.00075 0.00075 -2.72035 D25 -2.31870 0.00001 0.00000 0.00100 0.00100 -2.31769 D26 -0.05337 0.00002 0.00000 0.00107 0.00107 -0.05229 D27 2.02710 0.00002 0.00000 0.00107 0.00107 2.02818 D28 0.75688 -0.00002 0.00000 -0.00122 -0.00122 0.75566 D29 3.02221 -0.00002 0.00000 -0.00115 -0.00115 3.02106 D30 -1.18051 -0.00002 0.00000 -0.00115 -0.00115 -1.18166 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005197 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-4.137934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000082 -0.000175 -0.000139 2 6 0 -0.000086 0.000913 1.647508 3 6 0 1.402402 0.000339 1.839859 4 1 0 1.911630 -0.963320 1.804681 5 6 0 -1.453247 -0.173609 -0.448606 6 1 0 -1.463796 -0.137391 -1.541083 7 1 0 -1.861287 -1.134074 -0.135231 8 1 0 -2.090031 0.626378 -0.071948 9 1 0 0.619129 -0.814387 -0.376996 10 1 0 0.415844 0.946792 -0.339872 11 6 0 2.239502 1.171729 2.000731 12 1 0 3.132947 1.124785 1.367204 13 1 0 1.715632 2.121134 1.914037 14 1 0 2.650925 1.080980 3.026239 15 1 0 -0.516472 0.903068 1.967878 16 1 0 -0.499761 -0.916490 1.951394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647648 0.000000 3 C 2.313559 1.415617 0.000000 4 H 2.799940 2.146884 1.090500 0.000000 5 C 1.530650 2.556527 3.663613 4.125935 0.000000 6 H 2.129741 3.511223 4.434505 4.823878 1.093128 7 H 2.183590 2.816101 3.979892 4.245859 1.089584 8 H 2.183029 2.777698 4.030387 4.697038 1.089654 9 H 1.090131 2.268647 2.488321 2.540168 2.170361 10 H 1.088650 2.239948 2.572994 3.238057 2.181885 11 C 3.223752 2.551731 1.448714 2.168956 4.630938 12 H 3.598754 3.340292 2.117208 2.458288 5.100604 13 H 3.332820 2.740449 2.145084 3.092609 4.570527 14 H 4.166016 3.177311 2.033246 2.493576 5.522025 15 H 2.226117 1.087738 2.124473 3.066874 2.806452 16 H 2.213096 1.087957 2.114530 2.416304 2.687193 6 7 8 9 10 6 H 0.000000 7 H 1.768557 0.000000 8 H 1.770275 1.776378 0.000000 9 H 2.480323 2.512591 3.083571 0.000000 10 H 2.480204 3.091473 2.540445 1.773261 0.000000 11 C 5.288919 5.166772 4.830969 3.496263 2.975693 12 H 5.584019 5.683496 5.440502 3.622416 3.213789 13 H 5.210331 5.252640 4.545492 3.881808 2.854581 14 H 6.267040 5.938132 5.681733 4.393474 4.042808 15 H 3.780580 3.222040 2.591049 3.120525 2.489344 16 H 3.705908 2.501020 3.000552 2.585293 3.091933 11 12 13 14 15 11 C 0.000000 12 H 1.096268 0.000000 13 H 1.087808 1.816733 0.000000 14 H 1.108679 1.728195 1.787089 0.000000 15 H 2.769233 3.705162 2.543397 3.344276 0.000000 16 H 3.444801 4.207689 3.759856 3.882267 1.819709 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934490 -0.465961 -0.271566 2 6 0 -0.006144 0.793297 0.222620 3 6 0 -1.216430 0.378772 -0.383474 4 1 0 -1.363144 0.634352 -1.433399 5 6 0 2.372766 -0.139114 0.137611 6 1 0 2.995812 -0.988489 -0.154458 7 1 0 2.746200 0.748852 -0.371560 8 1 0 2.464234 0.000136 1.214453 9 1 0 0.860364 -0.591140 -1.351946 10 1 0 0.573172 -1.370426 0.214799 11 6 0 -2.248216 -0.424963 0.239583 12 1 0 -2.576452 -1.243611 -0.411478 13 1 0 -2.017010 -0.760666 1.248133 14 1 0 -3.134461 0.240131 0.276849 15 1 0 -0.001722 0.789693 1.310342 16 1 0 0.434214 1.688981 -0.210375 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4703702 2.3353377 2.2242732 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 179.9100316907 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= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000828 0.000050 0.000010 Ang= 0.10 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) = -196.908799009 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000003411 -0.000049410 0.000019986 2 6 -0.000010596 0.000044463 -0.000012096 3 6 0.000028138 0.000019629 -0.000067695 4 1 -0.000002196 0.000003288 -0.000006778 5 6 -0.000000369 0.000006253 -0.000000937 6 1 -0.000000911 0.000002838 -0.000000680 7 1 0.000000920 0.000000168 0.000001611 8 1 -0.000001568 -0.000000262 -0.000002965 9 1 -0.000002366 0.000000751 0.000003204 10 1 0.000000970 0.000000986 -0.000002660 11 6 -0.000013210 -0.000005856 0.000046026 12 1 0.000002601 -0.000009253 0.000003799 13 1 -0.000001836 -0.000002981 0.000001890 14 1 0.000009426 0.000009233 0.000005366 15 1 0.000006940 -0.000010333 0.000000598 16 1 -0.000012531 -0.000009514 0.000011331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067695 RMS 0.000017189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043774 RMS 0.000010212 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.58D-07 DEPred=-4.14D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.52D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00233 0.00361 0.01039 0.01446 0.02464 Eigenvalues --- 0.04100 0.04966 0.05364 0.05909 0.06095 Eigenvalues --- 0.06475 0.06907 0.07211 0.07336 0.08365 Eigenvalues --- 0.10783 0.11427 0.15973 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16184 0.20754 Eigenvalues --- 0.21823 0.21867 0.22079 0.29364 0.32737 Eigenvalues --- 0.34098 0.34454 0.34757 0.34796 0.34853 Eigenvalues --- 0.34861 0.34970 0.35057 0.35066 0.35090 Eigenvalues --- 0.38410 0.43156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.50879328D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48581 -0.48581 Iteration 1 RMS(Cart)= 0.00145286 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11360 -0.00002 -0.00003 -0.00010 -0.00013 3.11347 R2 2.89251 0.00000 0.00000 0.00001 0.00001 2.89252 R3 2.06005 -0.00000 -0.00000 -0.00001 -0.00001 2.06003 R4 2.05725 0.00000 -0.00000 0.00001 0.00000 2.05726 R5 2.67513 0.00002 0.00001 0.00006 0.00006 2.67519 R6 2.05553 -0.00001 -0.00002 -0.00004 -0.00006 2.05547 R7 2.05594 0.00002 0.00000 0.00006 0.00006 2.05600 R8 2.06075 -0.00000 -0.00000 -0.00001 -0.00001 2.06073 R9 2.73767 -0.00000 -0.00001 -0.00001 -0.00001 2.73766 R10 2.06571 0.00000 0.00000 0.00000 0.00000 2.06572 R11 2.05901 -0.00000 0.00000 -0.00000 0.00000 2.05902 R12 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R13 2.07165 0.00000 -0.00000 0.00000 -0.00000 2.07165 R14 2.05566 -0.00000 0.00000 -0.00001 -0.00000 2.05565 R15 2.09510 0.00001 0.00001 0.00003 0.00004 2.09514 A1 1.86823 0.00001 -0.00001 0.00003 0.00002 1.86825 A2 1.92431 -0.00000 0.00001 0.00000 0.00001 1.92432 A3 1.88756 -0.00000 0.00001 -0.00002 -0.00000 1.88756 A4 1.93194 0.00000 -0.00002 0.00006 0.00004 1.93198 A5 1.94964 -0.00001 -0.00001 -0.00007 -0.00008 1.94956 A6 1.90159 0.00000 0.00001 -0.00000 0.00001 1.90160 A7 1.70709 0.00001 0.00005 0.00009 0.00014 1.70723 A8 1.87033 0.00002 0.00022 0.00026 0.00048 1.87082 A9 1.85330 -0.00002 -0.00025 -0.00020 -0.00044 1.85286 A10 2.01601 -0.00001 0.00006 -0.00006 0.00000 2.01601 A11 2.00063 0.00000 -0.00009 0.00001 -0.00008 2.00056 A12 1.98129 -0.00000 0.00001 -0.00007 -0.00007 1.98123 A13 2.04723 -0.00001 -0.00000 -0.00002 -0.00002 2.04721 A14 2.19842 0.00001 -0.00003 0.00009 0.00006 2.19848 A15 2.03564 -0.00000 -0.00003 0.00002 -0.00001 2.03563 A16 1.87363 0.00000 -0.00003 0.00001 -0.00002 1.87361 A17 1.95104 -0.00000 0.00001 -0.00002 -0.00001 1.95103 A18 1.95018 0.00000 0.00002 0.00002 0.00004 1.95022 A19 1.88918 0.00000 0.00001 0.00002 0.00003 1.88921 A20 1.89178 -0.00000 -0.00001 -0.00003 -0.00004 1.89174 A21 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A22 1.95209 -0.00001 0.00001 -0.00008 -0.00007 1.95202 A23 2.00267 -0.00000 0.00001 -0.00003 -0.00002 2.00266 A24 1.82446 0.00002 -0.00003 0.00015 0.00012 1.82459 A25 1.96471 0.00001 0.00001 0.00006 0.00006 1.96477 A26 1.80144 -0.00001 -0.00002 -0.00006 -0.00008 1.80136 A27 1.90061 -0.00001 0.00001 -0.00003 -0.00003 1.90059 D1 3.02251 0.00000 -0.00025 0.00139 0.00114 3.02364 D2 -1.16941 0.00001 -0.00009 0.00145 0.00136 -1.16805 D3 0.95357 0.00000 -0.00010 0.00140 0.00130 0.95487 D4 0.91996 0.00000 -0.00023 0.00130 0.00107 0.92103 D5 3.01123 0.00000 -0.00007 0.00136 0.00129 3.01252 D6 -1.14898 -0.00000 -0.00008 0.00131 0.00123 -1.14775 D7 -1.15753 0.00000 -0.00026 0.00132 0.00105 -1.15648 D8 0.93374 0.00000 -0.00010 0.00138 0.00128 0.93502 D9 3.05671 0.00000 -0.00011 0.00133 0.00122 3.05793 D10 3.10523 -0.00000 0.00009 -0.00018 -0.00009 3.10514 D11 -1.10871 -0.00000 0.00008 -0.00016 -0.00008 -1.10879 D12 1.03332 -0.00000 0.00010 -0.00016 -0.00006 1.03326 D13 -1.08028 -0.00000 0.00008 -0.00012 -0.00004 -1.08032 D14 0.98896 0.00000 0.00008 -0.00011 -0.00002 0.98894 D15 3.13099 0.00000 0.00010 -0.00010 -0.00000 3.13099 D16 1.04211 -0.00000 0.00008 -0.00014 -0.00006 1.04205 D17 3.11135 -0.00000 0.00008 -0.00012 -0.00004 3.11131 D18 -1.02981 -0.00000 0.00010 -0.00012 -0.00002 -1.02983 D19 -1.46250 0.00003 0.00174 0.00051 0.00224 -1.46026 D20 1.61045 0.00004 0.00065 0.00201 0.00266 1.61311 D21 2.84333 -0.00000 0.00143 0.00017 0.00160 2.84493 D22 -0.36691 0.00002 0.00034 0.00168 0.00202 -0.36489 D23 0.48989 0.00001 0.00145 0.00033 0.00179 0.49168 D24 -2.72035 0.00003 0.00037 0.00184 0.00220 -2.71814 D25 -2.31769 -0.00001 0.00049 -0.00086 -0.00037 -2.31807 D26 -0.05229 -0.00001 0.00052 -0.00088 -0.00036 -0.05265 D27 2.02818 -0.00001 0.00052 -0.00083 -0.00031 2.02786 D28 0.75566 0.00001 -0.00059 0.00064 0.00004 0.75570 D29 3.02106 0.00001 -0.00056 0.00062 0.00006 3.02112 D30 -1.18166 0.00001 -0.00056 0.00066 0.00010 -1.18156 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-1.754427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000214 -0.001308 -0.000650 2 6 0 0.000300 0.001200 1.646928 3 6 0 1.402856 0.000860 1.839036 4 1 0 1.912396 -0.962575 1.802452 5 6 0 -1.453702 -0.173545 -0.448549 6 1 0 -1.464520 -0.138154 -1.541052 7 1 0 -1.862664 -1.133331 -0.134293 8 1 0 -2.089553 0.627409 -0.072368 9 1 0 0.618041 -0.816465 -0.377009 10 1 0 0.416558 0.944951 -0.341327 11 6 0 2.239565 1.172252 2.001846 12 1 0 3.133080 1.126518 1.368330 13 1 0 1.715392 2.121618 1.916589 14 1 0 2.651014 1.080106 3.027239 15 1 0 -0.516141 0.903330 1.967177 16 1 0 -0.499162 -0.916195 1.951309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647580 0.000000 3 C 2.313667 1.415651 0.000000 4 H 2.798801 2.146895 1.090493 0.000000 5 C 1.530655 2.556497 3.663793 4.125553 0.000000 6 H 2.129731 3.511173 4.434655 4.823095 1.093130 7 H 2.183588 2.816122 3.980457 4.246318 1.089585 8 H 2.183063 2.777698 4.030255 4.696658 1.089654 9 H 1.090123 2.268590 2.488937 2.539046 2.170388 10 H 1.088653 2.239886 2.572561 3.236042 2.181834 11 C 3.225499 2.551791 1.448706 2.168936 4.632043 12 H 3.600505 3.340399 2.117155 2.458219 5.101939 13 H 3.335554 2.740515 2.145066 3.092584 4.572177 14 H 4.167323 3.177355 2.033347 2.493633 5.522811 15 H 2.226408 1.087708 2.124481 3.067005 2.806138 16 H 2.212716 1.087991 2.114537 2.416592 2.687376 6 7 8 9 10 6 H 0.000000 7 H 1.768578 0.000000 8 H 1.770250 1.776378 0.000000 9 H 2.480355 2.512611 3.083609 0.000000 10 H 2.480103 3.091435 2.540426 1.773261 0.000000 11 C 5.290514 5.167890 4.831199 3.499041 2.977495 12 H 5.585860 5.685267 5.440646 3.625854 3.214870 13 H 5.212839 5.253884 4.546011 3.885499 2.858268 14 H 6.268259 5.938677 5.682032 4.395324 4.044539 15 H 3.780447 3.221380 2.590657 3.120781 2.490150 16 H 3.705921 2.501204 3.001221 2.584406 3.091696 11 12 13 14 15 11 C 0.000000 12 H 1.096268 0.000000 13 H 1.087805 1.816770 0.000000 14 H 1.108699 1.728155 1.787087 0.000000 15 H 2.769013 3.704760 2.542935 3.344526 0.000000 16 H 3.444531 4.207817 3.759489 3.881553 1.819673 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935183 -0.465891 -0.271994 2 6 0 -0.006219 0.792852 0.221815 3 6 0 -1.216377 0.377487 -0.384039 4 1 0 -1.362392 0.630827 -1.434598 5 6 0 2.373032 -0.138756 0.138467 6 1 0 2.996536 -0.987902 -0.153302 7 1 0 2.746638 0.749450 -0.370164 8 1 0 2.463617 0.000220 1.215419 9 1 0 0.861943 -0.590787 -1.352459 10 1 0 0.573801 -1.370619 0.213839 11 6 0 -2.249096 -0.424030 0.240310 12 1 0 -2.577589 -1.243876 -0.409110 13 1 0 -2.018654 -0.757602 1.249739 14 1 0 -3.134949 0.241726 0.275620 15 1 0 -0.001876 0.790156 1.309510 16 1 0 0.433788 1.688429 -0.211842 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4792067 2.3341175 2.2237207 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 179.9016034902 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= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 0.000061 -0.000001 Ang= 0.05 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) = -196.908799209 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 -0.000008052 -0.000002921 0.000020045 2 6 0.000022121 -0.000018188 -0.000026651 3 6 0.000005682 0.000024296 0.000006320 4 1 -0.000006795 -0.000001724 -0.000000577 5 6 -0.000004448 0.000014170 -0.000011509 6 1 -0.000003528 0.000002628 0.000001447 7 1 0.000004200 0.000000419 0.000004621 8 1 -0.000001274 -0.000000177 -0.000003861 9 1 0.000000273 -0.000000868 0.000020228 10 1 -0.000004081 0.000002314 -0.000024051 11 6 -0.000007500 -0.000004539 0.000006038 12 1 0.000006822 0.000001382 0.000001795 13 1 0.000000686 -0.000000683 -0.000002961 14 1 -0.000005334 -0.000004536 -0.000002375 15 1 0.000003871 -0.000000488 0.000000430 16 1 -0.000002644 -0.000011084 0.000011062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026651 RMS 0.000009848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032454 RMS 0.000008336 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-07 DEPred=-1.75D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.42D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00183 0.00361 0.00942 0.01472 0.02457 Eigenvalues --- 0.04145 0.04966 0.05367 0.05908 0.06144 Eigenvalues --- 0.06494 0.06920 0.07256 0.07342 0.08364 Eigenvalues --- 0.10616 0.12288 0.15982 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16483 0.20707 Eigenvalues --- 0.21867 0.22058 0.22163 0.29373 0.32769 Eigenvalues --- 0.34106 0.34455 0.34755 0.34799 0.34853 Eigenvalues --- 0.34862 0.34990 0.35011 0.35069 0.35107 Eigenvalues --- 0.38431 0.43266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.25544493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85797 -0.82429 -0.03368 Iteration 1 RMS(Cart)= 0.00139314 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11347 -0.00001 -0.00011 0.00003 -0.00009 3.11339 R2 2.89252 0.00001 0.00001 0.00002 0.00003 2.89255 R3 2.06003 -0.00001 -0.00001 -0.00002 -0.00003 2.06001 R4 2.05726 0.00001 0.00000 0.00003 0.00003 2.05728 R5 2.67519 -0.00001 0.00006 -0.00005 0.00000 2.67520 R6 2.05547 -0.00000 -0.00005 0.00002 -0.00003 2.05544 R7 2.05600 0.00001 0.00006 0.00001 0.00007 2.05607 R8 2.06073 -0.00000 -0.00001 0.00000 -0.00001 2.06072 R9 2.73766 -0.00001 -0.00001 -0.00003 -0.00004 2.73762 R10 2.06572 -0.00000 0.00000 -0.00001 -0.00000 2.06571 R11 2.05902 -0.00000 0.00000 -0.00000 0.00000 2.05902 R12 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R13 2.07165 0.00000 -0.00000 0.00002 0.00002 2.07166 R14 2.05565 -0.00000 -0.00000 0.00000 -0.00000 2.05565 R15 2.09514 -0.00000 0.00003 -0.00003 -0.00000 2.09514 A1 1.86825 0.00001 0.00002 0.00003 0.00005 1.86830 A2 1.92432 -0.00002 0.00001 -0.00026 -0.00024 1.92408 A3 1.88756 0.00002 -0.00000 0.00029 0.00028 1.88784 A4 1.93198 0.00001 0.00003 0.00007 0.00010 1.93208 A5 1.94956 -0.00002 -0.00007 -0.00013 -0.00020 1.94936 A6 1.90160 0.00000 0.00001 0.00001 0.00001 1.90161 A7 1.70723 0.00003 0.00012 0.00014 0.00026 1.70750 A8 1.87082 -0.00001 0.00043 -0.00021 0.00022 1.87104 A9 1.85286 -0.00001 -0.00040 0.00020 -0.00019 1.85266 A10 2.01601 -0.00001 0.00001 -0.00011 -0.00011 2.01590 A11 2.00056 -0.00001 -0.00007 -0.00001 -0.00008 2.00047 A12 1.98123 0.00000 -0.00006 0.00002 -0.00003 1.98120 A13 2.04721 -0.00001 -0.00002 -0.00005 -0.00007 2.04714 A14 2.19848 0.00001 0.00005 -0.00001 0.00004 2.19851 A15 2.03563 0.00000 -0.00001 0.00004 0.00003 2.03566 A16 1.87361 0.00001 -0.00002 0.00005 0.00003 1.87364 A17 1.95103 -0.00001 -0.00001 -0.00007 -0.00007 1.95096 A18 1.95022 0.00000 0.00004 0.00001 0.00005 1.95027 A19 1.88921 0.00000 0.00002 0.00002 0.00005 1.88925 A20 1.89174 -0.00001 -0.00004 -0.00002 -0.00005 1.89168 A21 1.90593 0.00000 -0.00000 0.00000 -0.00000 1.90593 A22 1.95202 0.00001 -0.00006 0.00012 0.00006 1.95209 A23 2.00266 -0.00000 -0.00001 0.00002 0.00001 2.00266 A24 1.82459 -0.00001 0.00010 -0.00019 -0.00008 1.82450 A25 1.96477 -0.00000 0.00006 -0.00003 0.00003 1.96480 A26 1.80136 0.00000 -0.00007 0.00003 -0.00004 1.80132 A27 1.90059 0.00000 -0.00002 0.00003 0.00001 1.90060 D1 3.02364 0.00001 0.00096 0.00094 0.00190 3.02554 D2 -1.16805 0.00001 0.00116 0.00081 0.00197 -1.16608 D3 0.95487 0.00001 0.00111 0.00083 0.00194 0.95681 D4 0.92103 0.00000 0.00090 0.00099 0.00189 0.92292 D5 3.01252 0.00000 0.00110 0.00086 0.00196 3.01448 D6 -1.14775 -0.00000 0.00105 0.00088 0.00193 -1.14581 D7 -1.15648 0.00000 0.00089 0.00096 0.00184 -1.15463 D8 0.93502 -0.00000 0.00109 0.00082 0.00192 0.93693 D9 3.05793 -0.00000 0.00104 0.00085 0.00189 3.05982 D10 3.10514 0.00001 -0.00007 0.00030 0.00022 3.10536 D11 -1.10879 0.00001 -0.00006 0.00032 0.00026 -1.10853 D12 1.03326 0.00001 -0.00004 0.00028 0.00024 1.03350 D13 -1.08032 -0.00000 -0.00003 0.00004 0.00001 -1.08031 D14 0.98894 -0.00000 -0.00002 0.00006 0.00005 0.98899 D15 3.13099 -0.00000 0.00000 0.00002 0.00003 3.13101 D16 1.04205 -0.00001 -0.00005 0.00001 -0.00004 1.04201 D17 3.11131 -0.00001 -0.00003 0.00003 -0.00000 3.11130 D18 -1.02983 -0.00001 -0.00001 -0.00001 -0.00003 -1.02986 D19 -1.46026 0.00000 0.00205 -0.00077 0.00127 -1.45898 D20 1.61311 0.00001 0.00233 -0.00100 0.00133 1.61443 D21 2.84493 -0.00001 0.00147 -0.00057 0.00090 2.84584 D22 -0.36489 -0.00000 0.00175 -0.00080 0.00095 -0.36393 D23 0.49168 0.00001 0.00163 -0.00046 0.00117 0.49285 D24 -2.71814 0.00001 0.00192 -0.00070 0.00122 -2.71693 D25 -2.31807 -0.00001 -0.00029 -0.00003 -0.00032 -2.31839 D26 -0.05265 -0.00000 -0.00027 0.00005 -0.00022 -0.05287 D27 2.02786 -0.00000 -0.00023 -0.00002 -0.00026 2.02761 D28 0.75570 -0.00000 -0.00000 -0.00027 -0.00027 0.75543 D29 3.02112 0.00000 0.00001 -0.00018 -0.00017 3.02095 D30 -1.18156 -0.00000 0.00005 -0.00026 -0.00021 -1.18177 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004355 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-6.272948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000192 -0.002523 -0.000989 2 6 0 0.000787 0.000700 1.646541 3 6 0 1.403348 0.001130 1.838623 4 1 0 1.913461 -0.961965 1.801220 5 6 0 -1.454039 -0.172905 -0.448480 6 1 0 -1.465070 -0.138201 -1.541002 7 1 0 -1.864291 -1.131890 -0.133459 8 1 0 -2.088668 0.629211 -0.072716 9 1 0 0.616864 -0.818770 -0.376912 10 1 0 0.417734 0.942946 -0.342492 11 6 0 2.239307 1.172891 2.002451 12 1 0 3.133027 1.128193 1.369136 13 1 0 1.714575 2.122003 1.917834 14 1 0 2.650574 1.080157 3.027865 15 1 0 -0.516027 0.902605 1.966768 16 1 0 -0.498144 -0.916912 1.951268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647533 0.000000 3 C 2.313896 1.415653 0.000000 4 H 2.798313 2.146851 1.090488 0.000000 5 C 1.530669 2.556515 3.664122 4.125993 0.000000 6 H 2.129769 3.511190 4.434986 4.823226 1.093129 7 H 2.183548 2.815968 3.981244 4.247737 1.089586 8 H 2.183109 2.777893 4.030122 4.696862 1.089653 9 H 1.090108 2.268356 2.489857 2.538883 2.170461 10 H 1.088668 2.240072 2.572104 3.234407 2.181718 11 C 3.226566 2.551799 1.448686 2.168935 4.632390 12 H 3.601780 3.340527 2.117187 2.458211 5.102720 13 H 3.337053 2.740547 2.145050 3.092574 4.572326 14 H 4.168059 3.177209 2.033265 2.493643 5.522950 15 H 2.226524 1.087692 2.124401 3.066991 2.805354 16 H 2.212549 1.088027 2.114512 2.416688 2.688136 6 7 8 9 10 6 H 0.000000 7 H 1.768607 0.000000 8 H 1.770215 1.776376 0.000000 9 H 2.480470 2.512657 3.083681 0.000000 10 H 2.479972 3.091323 2.540327 1.773269 0.000000 11 C 5.291260 5.168524 4.830453 3.501486 2.978214 12 H 5.587052 5.686735 5.440039 3.629108 3.215089 13 H 5.213657 5.253942 4.544819 3.888313 2.860253 14 H 6.268769 5.938950 5.681317 4.397090 4.045207 15 H 3.780001 3.219928 2.589872 3.120802 2.491228 16 H 3.706385 2.501732 3.002795 2.583272 3.091802 11 12 13 14 15 11 C 0.000000 12 H 1.096276 0.000000 13 H 1.087804 1.816792 0.000000 14 H 1.108699 1.728135 1.787094 0.000000 15 H 2.768789 3.704544 2.542619 3.344370 0.000000 16 H 3.444348 4.207937 3.759289 3.880949 1.819671 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935690 -0.465339 -0.273200 2 6 0 -0.006296 0.792556 0.221502 3 6 0 -1.216564 0.377055 -0.384040 4 1 0 -1.362551 0.629882 -1.434722 5 6 0 2.373094 -0.138855 0.139386 6 1 0 2.996988 -0.987425 -0.153220 7 1 0 2.747109 0.750308 -0.367269 8 1 0 2.462574 -0.001803 1.216676 9 1 0 0.863508 -0.588338 -1.353938 10 1 0 0.574039 -1.371010 0.210707 11 6 0 -2.249405 -0.423900 0.240782 12 1 0 -2.578346 -1.243885 -0.408251 13 1 0 -2.018915 -0.757125 1.250313 14 1 0 -3.135002 0.242204 0.275944 15 1 0 -0.001693 0.789570 1.309180 16 1 0 0.433170 1.688519 -0.211999 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4807664 2.3334546 2.2234760 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 179.8959851996 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= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000183 0.000029 -0.000019 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) = -196.908799316 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000010431 0.000015004 0.000010175 2 6 0.000013276 -0.000038066 -0.000028679 3 6 0.000012083 0.000022038 0.000005883 4 1 -0.000001145 -0.000003787 0.000009988 5 6 -0.000003588 0.000009446 -0.000001273 6 1 0.000000078 0.000001083 0.000001759 7 1 0.000000253 0.000000664 0.000003108 8 1 -0.000000374 0.000000770 -0.000003221 9 1 0.000000622 -0.000002293 0.000022515 10 1 -0.000004085 0.000000308 -0.000018585 11 6 -0.000002635 -0.000005295 -0.000012151 12 1 0.000001441 0.000000590 0.000004127 13 1 0.000000719 -0.000000065 -0.000002006 14 1 -0.000004076 -0.000003276 0.000005127 15 1 -0.000002768 0.000006002 0.000002396 16 1 0.000000629 -0.000003121 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038066 RMS 0.000010197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037001 RMS 0.000008199 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-07 DEPred=-6.27D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00080 0.00362 0.01146 0.01619 0.02402 Eigenvalues --- 0.04187 0.04993 0.05370 0.05905 0.06147 Eigenvalues --- 0.06566 0.06919 0.07158 0.07358 0.08368 Eigenvalues --- 0.10242 0.12050 0.15968 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16122 0.16445 0.20787 Eigenvalues --- 0.21516 0.21975 0.22461 0.29369 0.32819 Eigenvalues --- 0.34136 0.34455 0.34765 0.34771 0.34853 Eigenvalues --- 0.34862 0.34967 0.35046 0.35069 0.35401 Eigenvalues --- 0.38405 0.43508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.84756779D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00290669 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11339 -0.00001 -0.00017 -0.00008 -0.00026 3.11313 R2 2.89255 0.00000 0.00005 -0.00002 0.00004 2.89258 R3 2.06001 -0.00001 -0.00006 -0.00000 -0.00006 2.05994 R4 2.05728 0.00000 0.00006 -0.00001 0.00005 2.05733 R5 2.67520 0.00001 0.00001 0.00005 0.00006 2.67526 R6 2.05544 0.00001 -0.00006 0.00005 -0.00001 2.05543 R7 2.05607 0.00000 0.00014 -0.00005 0.00009 2.05616 R8 2.06072 0.00000 -0.00002 0.00002 0.00001 2.06073 R9 2.73762 -0.00001 -0.00008 -0.00001 -0.00009 2.73753 R10 2.06571 -0.00000 -0.00001 -0.00000 -0.00001 2.06570 R11 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R12 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05914 R13 2.07166 -0.00000 0.00003 -0.00003 0.00000 2.07166 R14 2.05565 -0.00000 -0.00000 0.00000 -0.00000 2.05565 R15 2.09514 0.00000 -0.00000 0.00004 0.00004 2.09518 A1 1.86830 -0.00000 0.00009 -0.00008 0.00001 1.86831 A2 1.92408 -0.00002 -0.00049 -0.00013 -0.00062 1.92346 A3 1.88784 0.00002 0.00057 0.00006 0.00063 1.88847 A4 1.93208 0.00002 0.00020 0.00005 0.00025 1.93233 A5 1.94936 -0.00001 -0.00040 0.00004 -0.00036 1.94900 A6 1.90161 0.00000 0.00002 0.00005 0.00008 1.90169 A7 1.70750 0.00004 0.00053 0.00010 0.00063 1.70813 A8 1.87104 -0.00001 0.00044 -0.00017 0.00027 1.87131 A9 1.85266 -0.00001 -0.00039 0.00002 -0.00037 1.85230 A10 2.01590 -0.00001 -0.00021 -0.00002 -0.00023 2.01567 A11 2.00047 -0.00001 -0.00017 0.00006 -0.00010 2.00037 A12 1.98120 0.00001 -0.00007 -0.00001 -0.00007 1.98112 A13 2.04714 -0.00000 -0.00013 0.00007 -0.00006 2.04709 A14 2.19851 0.00000 0.00007 -0.00002 0.00005 2.19857 A15 2.03566 0.00000 0.00006 -0.00004 0.00002 2.03568 A16 1.87364 -0.00000 0.00007 -0.00007 0.00000 1.87365 A17 1.95096 -0.00000 -0.00015 0.00007 -0.00007 1.95088 A18 1.95027 0.00000 0.00010 -0.00002 0.00008 1.95035 A19 1.88925 0.00000 0.00009 -0.00001 0.00009 1.88934 A20 1.89168 -0.00000 -0.00010 0.00001 -0.00009 1.89159 A21 1.90593 0.00000 -0.00000 0.00000 -0.00000 1.90593 A22 1.95209 0.00001 0.00012 0.00000 0.00012 1.95221 A23 2.00266 0.00000 0.00001 0.00000 0.00002 2.00268 A24 1.82450 -0.00001 -0.00017 -0.00002 -0.00018 1.82432 A25 1.96480 -0.00000 0.00005 0.00001 0.00006 1.96486 A26 1.80132 0.00000 -0.00008 0.00003 -0.00005 1.80126 A27 1.90060 0.00000 0.00002 -0.00002 0.00000 1.90060 D1 3.02554 0.00001 0.00380 0.00039 0.00419 3.02973 D2 -1.16608 0.00001 0.00394 0.00036 0.00430 -1.16178 D3 0.95681 0.00000 0.00389 0.00027 0.00416 0.96097 D4 0.92292 0.00000 0.00378 0.00045 0.00423 0.92714 D5 3.01448 0.00000 0.00392 0.00042 0.00434 3.01882 D6 -1.14581 -0.00000 0.00387 0.00033 0.00420 -1.14161 D7 -1.15463 0.00000 0.00369 0.00042 0.00411 -1.15052 D8 0.93693 0.00000 0.00383 0.00039 0.00422 0.94116 D9 3.05982 -0.00000 0.00378 0.00031 0.00408 3.06391 D10 3.10536 0.00001 0.00044 0.00035 0.00079 3.10615 D11 -1.10853 0.00001 0.00052 0.00034 0.00086 -1.10767 D12 1.03350 0.00001 0.00047 0.00038 0.00086 1.03435 D13 -1.08031 -0.00001 0.00002 0.00017 0.00019 -1.08012 D14 0.98899 -0.00001 0.00010 0.00016 0.00026 0.98925 D15 3.13101 -0.00001 0.00005 0.00021 0.00026 3.13127 D16 1.04201 -0.00000 -0.00008 0.00030 0.00022 1.04223 D17 3.11130 -0.00000 -0.00001 0.00029 0.00029 3.11159 D18 -1.02986 -0.00000 -0.00005 0.00034 0.00029 -1.02957 D19 -1.45898 -0.00001 0.00255 -0.00084 0.00171 -1.45727 D20 1.61443 -0.00000 0.00265 -0.00066 0.00199 1.61642 D21 2.84584 -0.00001 0.00181 -0.00069 0.00112 2.84695 D22 -0.36393 -0.00000 0.00191 -0.00052 0.00139 -0.36254 D23 0.49285 0.00000 0.00234 -0.00073 0.00160 0.49445 D24 -2.71693 0.00001 0.00244 -0.00056 0.00188 -2.71505 D25 -2.31839 -0.00001 -0.00064 -0.00019 -0.00083 -2.31921 D26 -0.05287 -0.00000 -0.00043 -0.00017 -0.00061 -0.05347 D27 2.02761 -0.00001 -0.00051 -0.00021 -0.00072 2.02688 D28 0.75543 -0.00000 -0.00054 -0.00001 -0.00056 0.75487 D29 3.02095 0.00000 -0.00034 0.00000 -0.00034 3.02061 D30 -1.18177 -0.00000 -0.00042 -0.00004 -0.00045 -1.18222 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008820 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-9.238030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000076 -0.004964 -0.001647 2 6 0 0.001840 -0.000767 1.645744 3 6 0 1.404421 0.001510 1.837912 4 1 0 1.915896 -0.960823 1.799461 5 6 0 -1.454685 -0.171320 -0.448240 6 1 0 -1.466119 -0.138049 -1.540797 7 1 0 -1.867791 -1.128564 -0.131648 8 1 0 -2.086638 0.633315 -0.073355 9 1 0 0.614445 -0.823437 -0.376787 10 1 0 0.420299 0.938921 -0.344604 11 6 0 2.238640 1.174221 2.003406 12 1 0 3.132918 1.131436 1.370746 13 1 0 1.712654 2.122699 1.919490 14 1 0 2.649283 1.080878 3.029036 15 1 0 -0.515957 0.900552 1.966013 16 1 0 -0.495883 -0.918938 1.950928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647397 0.000000 3 C 2.314439 1.415686 0.000000 4 H 2.797964 2.146846 1.090491 0.000000 5 C 1.530689 2.556428 3.664813 4.127505 0.000000 6 H 2.129784 3.511096 4.435669 4.824139 1.093123 7 H 2.183515 2.815417 3.982915 4.251307 1.089588 8 H 2.183182 2.778327 4.029840 4.697765 1.089652 9 H 1.090076 2.267753 2.491885 2.539430 2.170636 10 H 1.088693 2.240448 2.571111 3.231541 2.181500 11 C 3.228399 2.551821 1.448640 2.168910 4.632677 12 H 3.604235 3.340831 2.117234 2.458147 5.104114 13 H 3.339335 2.740607 2.145019 3.092544 4.571729 14 H 4.169316 3.176855 2.033100 2.493643 5.522862 15 H 2.226607 1.087687 2.124274 3.066980 2.803345 16 H 2.212176 1.088074 2.114511 2.416894 2.689655 6 7 8 9 10 6 H 0.000000 7 H 1.768661 0.000000 8 H 1.770150 1.776375 0.000000 9 H 2.480610 2.512905 3.083836 0.000000 10 H 2.479782 3.091149 2.540020 1.773312 0.000000 11 C 5.292322 5.169531 4.828410 3.506275 2.979074 12 H 5.589259 5.689629 5.438503 3.635672 3.215243 13 H 5.214323 5.253329 4.541400 3.893414 2.863151 14 H 6.269426 5.939320 5.679269 4.400752 4.045982 15 H 3.778786 3.216357 2.587949 3.120683 2.493392 16 H 3.707195 2.502639 3.006279 2.580738 3.092006 11 12 13 14 15 11 C 0.000000 12 H 1.096277 0.000000 13 H 1.087803 1.816830 0.000000 14 H 1.108719 1.728116 1.787110 0.000000 15 H 2.768410 3.704313 2.542148 3.343842 0.000000 16 H 3.444079 4.208188 3.759013 3.879904 1.819663 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936623 -0.464001 -0.276073 2 6 0 -0.006373 0.791952 0.221173 3 6 0 -1.217060 0.376644 -0.383743 4 1 0 -1.363586 0.629686 -1.434300 5 6 0 2.373074 -0.139265 0.141257 6 1 0 2.997725 -0.986401 -0.153854 7 1 0 2.748030 0.752317 -0.360432 8 1 0 2.460208 -0.007230 1.219364 9 1 0 0.866660 -0.582257 -1.357454 10 1 0 0.574249 -1.371878 0.203196 11 6 0 -2.249754 -0.424030 0.241575 12 1 0 -2.579852 -1.243514 -0.407506 13 1 0 -2.018634 -0.757764 1.250792 14 1 0 -3.134874 0.242688 0.277724 15 1 0 -0.001014 0.787666 1.308838 16 1 0 0.432030 1.688890 -0.211505 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4807409 2.3324086 2.2231664 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 179.8866669164 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= 1.74D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000768 0.000037 -0.000040 Ang= -0.09 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) = -196.908799481 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013209 0.000027110 -0.000000151 2 6 0.000008981 -0.000043668 -0.000024270 3 6 0.000006243 0.000008769 0.000021094 4 1 0.000003546 -0.000003692 0.000013713 5 6 0.000001280 0.000004533 0.000004139 6 1 0.000000437 -0.000002133 -0.000000377 7 1 -0.000002448 0.000001604 0.000000569 8 1 0.000001188 0.000001753 -0.000001618 9 1 0.000000745 -0.000002511 0.000016456 10 1 -0.000005120 -0.000002655 -0.000011713 11 6 0.000003009 -0.000003350 -0.000032257 12 1 -0.000002575 -0.000000643 0.000005119 13 1 0.000000939 0.000001447 0.000000715 14 1 -0.000004225 -0.000000510 0.000009672 15 1 -0.000004858 0.000009440 0.000006214 16 1 0.000006067 0.000004506 -0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043668 RMS 0.000011402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038670 RMS 0.000008051 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-07 DEPred=-9.24D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00054 0.00363 0.01195 0.01686 0.02319 Eigenvalues --- 0.04154 0.04995 0.05372 0.05903 0.06111 Eigenvalues --- 0.06492 0.06894 0.07120 0.07356 0.08379 Eigenvalues --- 0.09840 0.11387 0.15975 0.15995 0.16000 Eigenvalues --- 0.16000 0.16012 0.16218 0.16395 0.20469 Eigenvalues --- 0.21300 0.21955 0.22546 0.29387 0.32844 Eigenvalues --- 0.34150 0.34455 0.34753 0.34776 0.34853 Eigenvalues --- 0.34863 0.34968 0.35048 0.35068 0.35695 Eigenvalues --- 0.38360 0.43554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.08381345D-07. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 1.78406 -0.78406 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231361 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11313 -0.00001 -0.00020 0.00002 -0.00018 3.11295 R2 2.89258 -0.00000 0.00003 -0.00001 0.00002 2.89260 R3 2.05994 -0.00000 -0.00005 0.00000 -0.00005 2.05990 R4 2.05733 -0.00000 0.00004 -0.00001 0.00003 2.05736 R5 2.67526 0.00001 0.00005 0.00001 0.00006 2.67531 R6 2.05543 0.00001 -0.00001 0.00003 0.00002 2.05545 R7 2.05616 -0.00001 0.00007 -0.00003 0.00004 2.05620 R8 2.06073 0.00000 0.00000 0.00001 0.00001 2.06074 R9 2.73753 -0.00001 -0.00007 0.00000 -0.00007 2.73747 R10 2.06570 0.00000 -0.00001 0.00000 -0.00000 2.06570 R11 2.05902 -0.00000 0.00000 -0.00000 0.00000 2.05902 R12 2.05914 0.00000 -0.00000 0.00000 -0.00000 2.05914 R13 2.07166 -0.00001 0.00000 -0.00001 -0.00001 2.07165 R14 2.05565 0.00000 -0.00000 0.00000 0.00000 2.05565 R15 2.09518 0.00001 0.00003 0.00002 0.00005 2.09522 A1 1.86831 -0.00000 0.00001 -0.00001 -0.00000 1.86830 A2 1.92346 -0.00001 -0.00048 -0.00005 -0.00054 1.92292 A3 1.88847 0.00002 0.00049 0.00005 0.00054 1.88901 A4 1.93233 0.00001 0.00020 0.00001 0.00021 1.93254 A5 1.94900 -0.00001 -0.00028 -0.00001 -0.00029 1.94871 A6 1.90169 0.00000 0.00006 0.00001 0.00007 1.90176 A7 1.70813 0.00004 0.00049 0.00009 0.00058 1.70871 A8 1.87131 -0.00002 0.00021 -0.00012 0.00009 1.87139 A9 1.85230 -0.00001 -0.00029 0.00008 -0.00021 1.85209 A10 2.01567 -0.00001 -0.00018 -0.00006 -0.00024 2.01543 A11 2.00037 -0.00001 -0.00008 0.00002 -0.00006 2.00031 A12 1.98112 0.00001 -0.00006 0.00000 -0.00005 1.98107 A13 2.04709 0.00001 -0.00005 0.00005 0.00000 2.04709 A14 2.19857 -0.00001 0.00004 -0.00003 0.00001 2.19858 A15 2.03568 -0.00000 0.00002 -0.00001 0.00000 2.03568 A16 1.87365 -0.00000 0.00000 0.00001 0.00001 1.87366 A17 1.95088 0.00000 -0.00006 0.00003 -0.00003 1.95086 A18 1.95035 -0.00000 0.00006 -0.00003 0.00004 1.95038 A19 1.88934 -0.00000 0.00007 -0.00002 0.00005 1.88939 A20 1.89159 0.00000 -0.00007 0.00001 -0.00006 1.89153 A21 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A22 1.95221 0.00000 0.00010 0.00001 0.00010 1.95231 A23 2.00268 0.00000 0.00001 0.00001 0.00002 2.00270 A24 1.82432 -0.00001 -0.00014 -0.00002 -0.00016 1.82415 A25 1.96486 -0.00000 0.00005 0.00001 0.00006 1.96492 A26 1.80126 0.00000 -0.00004 0.00003 -0.00001 1.80125 A27 1.90060 -0.00000 0.00000 -0.00004 -0.00004 1.90056 D1 3.02973 0.00001 0.00328 0.00018 0.00346 3.03319 D2 -1.16178 0.00001 0.00337 0.00011 0.00348 -1.15830 D3 0.96097 0.00000 0.00326 0.00010 0.00336 0.96433 D4 0.92714 0.00000 0.00332 0.00020 0.00351 0.93066 D5 3.01882 0.00000 0.00340 0.00013 0.00353 3.02236 D6 -1.14161 -0.00000 0.00329 0.00012 0.00341 -1.13820 D7 -1.15052 0.00000 0.00322 0.00018 0.00341 -1.14711 D8 0.94116 0.00000 0.00331 0.00012 0.00343 0.94459 D9 3.06391 -0.00000 0.00320 0.00010 0.00330 3.06721 D10 3.10615 0.00001 0.00062 0.00025 0.00087 3.10702 D11 -1.10767 0.00001 0.00067 0.00025 0.00092 -1.10676 D12 1.03435 0.00001 0.00067 0.00025 0.00092 1.03527 D13 -1.08012 -0.00000 0.00015 0.00019 0.00034 -1.07978 D14 0.98925 -0.00000 0.00020 0.00018 0.00039 0.98963 D15 3.13127 -0.00000 0.00020 0.00018 0.00039 3.13166 D16 1.04223 -0.00000 0.00017 0.00020 0.00038 1.04260 D17 3.11159 -0.00000 0.00023 0.00020 0.00042 3.11201 D18 -1.02957 -0.00000 0.00023 0.00020 0.00043 -1.02914 D19 -1.45727 -0.00001 0.00134 -0.00077 0.00057 -1.45670 D20 1.61642 -0.00001 0.00156 -0.00073 0.00083 1.61726 D21 2.84695 -0.00001 0.00088 -0.00066 0.00021 2.84717 D22 -0.36254 -0.00001 0.00109 -0.00061 0.00048 -0.36206 D23 0.49445 -0.00000 0.00126 -0.00063 0.00063 0.49508 D24 -2.71505 -0.00000 0.00147 -0.00058 0.00090 -2.71415 D25 -2.31921 -0.00000 -0.00065 -0.00011 -0.00076 -2.31997 D26 -0.05347 0.00000 -0.00048 -0.00008 -0.00056 -0.05403 D27 2.02688 -0.00001 -0.00057 -0.00013 -0.00070 2.02618 D28 0.75487 -0.00000 -0.00044 -0.00006 -0.00050 0.75437 D29 3.02061 0.00000 -0.00026 -0.00003 -0.00029 3.02032 D30 -1.18222 -0.00000 -0.00035 -0.00008 -0.00044 -1.18266 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006617 0.001800 NO RMS Displacement 0.002313 0.001200 NO Predicted change in Energy=-5.419119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000058 -0.006794 -0.002110 2 6 0 0.002710 -0.002272 1.645182 3 6 0 1.405291 0.001642 1.837541 4 1 0 1.917947 -0.960060 1.798803 5 6 0 -1.455141 -0.169866 -0.448028 6 1 0 -1.466884 -0.137686 -1.540613 7 1 0 -1.870586 -1.125705 -0.130255 8 1 0 -2.084910 0.636787 -0.073808 9 1 0 0.612577 -0.826939 -0.376800 10 1 0 0.422350 0.935910 -0.346008 11 6 0 2.238008 1.175255 2.003883 12 1 0 3.132835 1.133729 1.371926 13 1 0 1.710973 2.123152 1.919959 14 1 0 2.647961 1.081997 3.029822 15 1 0 -0.515981 0.898492 1.965603 16 1 0 -0.493963 -0.920970 1.950559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647300 0.000000 3 C 2.314965 1.415716 0.000000 4 H 2.798267 2.146879 1.090498 0.000000 5 C 1.530699 2.556353 3.665420 4.129210 0.000000 6 H 2.129798 3.511029 4.436295 4.825461 1.093122 7 H 2.183505 2.814874 3.984281 4.254607 1.089588 8 H 2.183215 2.778754 4.029660 4.698878 1.089651 9 H 1.090050 2.267250 2.493641 2.540661 2.170777 10 H 1.088709 2.240785 2.570392 3.229818 2.181312 11 C 3.229499 2.551821 1.448604 2.168886 4.632554 12 H 3.605976 3.341085 2.117269 2.458074 5.105009 13 H 3.340396 2.740637 2.145003 3.092524 4.570511 14 H 4.170068 3.176511 2.032961 2.493657 5.522504 15 H 2.226596 1.087697 2.124153 3.066927 2.801610 16 H 2.211943 1.088093 2.114510 2.416996 2.690955 6 7 8 9 10 6 H 0.000000 7 H 1.768690 0.000000 8 H 1.770108 1.776373 0.000000 9 H 2.480662 2.513194 3.083947 0.000000 10 H 2.479696 3.091013 2.539669 1.773350 0.000000 11 C 5.292776 5.170058 4.826423 3.509765 2.979242 12 H 5.590778 5.691732 5.437091 3.640599 3.215145 13 H 5.213993 5.252239 4.537964 3.896743 2.864385 14 H 6.269645 5.939470 5.677217 4.403623 4.046099 15 H 3.777754 3.213245 2.586353 3.120513 2.495077 16 H 3.707882 2.503356 3.009282 2.578735 3.092225 11 12 13 14 15 11 C 0.000000 12 H 1.096271 0.000000 13 H 1.087803 1.816862 0.000000 14 H 1.108743 1.728120 1.787105 0.000000 15 H 2.768125 3.704274 2.541889 3.343167 0.000000 16 H 3.443932 4.208358 3.758904 3.879223 1.819657 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937266 -0.462766 -0.278618 2 6 0 -0.006418 0.791518 0.221210 3 6 0 -1.217564 0.376772 -0.383242 4 1 0 -1.364980 0.631078 -1.433377 5 6 0 2.372966 -0.139776 0.142670 6 1 0 2.998197 -0.985577 -0.155023 7 1 0 2.748712 0.754037 -0.354438 8 1 0 2.458230 -0.012482 1.221496 9 1 0 0.869068 -0.576683 -1.360552 10 1 0 0.574243 -1.372585 0.196492 11 6 0 -2.249762 -0.424528 0.242010 12 1 0 -2.580927 -1.242938 -0.407870 13 1 0 -2.017693 -0.759733 1.250523 14 1 0 -3.134576 0.242531 0.280065 15 1 0 -0.000350 0.785622 1.308875 16 1 0 0.431146 1.689413 -0.210377 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4774529 2.3318486 2.2230514 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 179.8803233151 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= 1.74D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000940 0.000010 -0.000039 Ang= -0.11 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) = -196.908799600 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 -0.000015248 0.000020142 -0.000006603 2 6 0.000004186 -0.000024918 -0.000019685 3 6 0.000002205 -0.000003655 0.000028661 4 1 0.000006036 -0.000001471 0.000005702 5 6 0.000005153 0.000000674 0.000008139 6 1 0.000001365 -0.000003458 -0.000001017 7 1 -0.000004162 0.000001082 -0.000001014 8 1 0.000001125 0.000001782 -0.000000653 9 1 0.000001601 -0.000001753 0.000009716 10 1 -0.000002711 -0.000002663 -0.000002298 11 6 0.000004721 -0.000002008 -0.000032500 12 1 -0.000003510 -0.000001993 0.000004462 13 1 0.000000429 0.000001746 0.000002065 14 1 -0.000002924 0.000002157 0.000009287 15 1 -0.000004343 0.000008265 0.000005086 16 1 0.000006077 0.000006070 -0.000009347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032500 RMS 0.000009542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028691 RMS 0.000006086 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.19D-07 DEPred=-5.42D-08 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00364 0.01082 0.01429 0.02513 Eigenvalues --- 0.04071 0.04987 0.05376 0.05900 0.06112 Eigenvalues --- 0.06344 0.06811 0.07106 0.07381 0.08380 Eigenvalues --- 0.09380 0.11085 0.15975 0.15995 0.16000 Eigenvalues --- 0.16000 0.16012 0.16322 0.16414 0.19864 Eigenvalues --- 0.21058 0.21962 0.22391 0.29415 0.32844 Eigenvalues --- 0.34149 0.34457 0.34750 0.34779 0.34853 Eigenvalues --- 0.34862 0.34972 0.35048 0.35068 0.35613 Eigenvalues --- 0.38345 0.43558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.31100611D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.29633 -1.95762 0.66129 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00116468 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11295 -0.00001 -0.00007 -0.00005 -0.00012 3.11283 R2 2.89260 -0.00000 -0.00000 -0.00002 -0.00002 2.89258 R3 2.05990 -0.00000 -0.00002 -0.00000 -0.00002 2.05987 R4 2.05736 -0.00000 0.00001 -0.00000 0.00000 2.05736 R5 2.67531 0.00001 0.00003 0.00002 0.00005 2.67536 R6 2.05545 0.00001 0.00003 0.00001 0.00004 2.05549 R7 2.05620 -0.00001 -0.00001 -0.00001 -0.00002 2.05618 R8 2.06074 0.00000 0.00001 0.00000 0.00002 2.06076 R9 2.73747 -0.00000 -0.00003 -0.00000 -0.00003 2.73743 R10 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R11 2.05902 0.00000 -0.00000 0.00000 0.00000 2.05903 R12 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R13 2.07165 -0.00001 -0.00002 -0.00001 -0.00002 2.07163 R14 2.05565 0.00000 0.00000 0.00000 0.00001 2.05566 R15 2.09522 0.00001 0.00003 0.00001 0.00005 2.09527 A1 1.86830 -0.00000 -0.00001 -0.00001 -0.00002 1.86828 A2 1.92292 -0.00001 -0.00029 -0.00006 -0.00035 1.92258 A3 1.88901 0.00001 0.00029 -0.00001 0.00027 1.88929 A4 1.93254 0.00001 0.00011 0.00004 0.00014 1.93269 A5 1.94871 -0.00000 -0.00014 0.00003 -0.00012 1.94859 A6 1.90176 0.00000 0.00004 0.00001 0.00006 1.90181 A7 1.70871 0.00003 0.00034 0.00008 0.00042 1.70913 A8 1.87139 -0.00001 -0.00006 0.00000 -0.00006 1.87133 A9 1.85209 -0.00001 -0.00003 -0.00006 -0.00008 1.85201 A10 2.01543 -0.00001 -0.00015 -0.00000 -0.00016 2.01528 A11 2.00031 -0.00001 -0.00001 -0.00002 -0.00003 2.00028 A12 1.98107 0.00001 -0.00002 0.00000 -0.00002 1.98105 A13 2.04709 0.00001 0.00004 0.00004 0.00008 2.04716 A14 2.19858 -0.00001 -0.00002 -0.00003 -0.00005 2.19853 A15 2.03568 -0.00000 -0.00001 -0.00002 -0.00003 2.03565 A16 1.87366 -0.00000 0.00001 -0.00002 -0.00001 1.87364 A17 1.95086 0.00001 0.00001 0.00004 0.00005 1.95090 A18 1.95038 -0.00000 -0.00001 0.00000 -0.00000 1.95038 A19 1.88939 -0.00000 0.00000 -0.00002 -0.00001 1.88938 A20 1.89153 0.00000 -0.00002 0.00000 -0.00002 1.89151 A21 1.90592 -0.00000 -0.00000 -0.00000 -0.00001 1.90592 A22 1.95231 0.00000 0.00005 -0.00000 0.00005 1.95236 A23 2.00270 0.00000 0.00002 -0.00000 0.00002 2.00272 A24 1.82415 -0.00000 -0.00009 0.00001 -0.00008 1.82407 A25 1.96492 0.00000 0.00004 0.00002 0.00006 1.96498 A26 1.80125 0.00000 0.00001 0.00001 0.00002 1.80127 A27 1.90056 -0.00000 -0.00005 -0.00004 -0.00009 1.90048 D1 3.03319 0.00000 0.00171 -0.00006 0.00166 3.03485 D2 -1.15830 0.00000 0.00167 -0.00002 0.00165 -1.15665 D3 0.96433 -0.00000 0.00160 -0.00005 0.00155 0.96588 D4 0.93066 0.00000 0.00176 -0.00006 0.00169 0.93235 D5 3.02236 0.00000 0.00171 -0.00003 0.00168 3.02404 D6 -1.13820 -0.00000 0.00164 -0.00006 0.00158 -1.13662 D7 -1.14711 0.00000 0.00170 -0.00003 0.00166 -1.14545 D8 0.94459 0.00000 0.00165 -0.00000 0.00165 0.94624 D9 3.06721 -0.00000 0.00158 -0.00003 0.00155 3.06876 D10 3.10702 0.00001 0.00060 0.00017 0.00077 3.10779 D11 -1.10676 0.00000 0.00062 0.00016 0.00078 -1.10598 D12 1.03527 0.00001 0.00062 0.00018 0.00081 1.03608 D13 -1.07978 -0.00000 0.00031 0.00012 0.00043 -1.07935 D14 0.98963 -0.00000 0.00033 0.00010 0.00043 0.99006 D15 3.13166 -0.00000 0.00033 0.00013 0.00046 3.13212 D16 1.04260 0.00000 0.00034 0.00018 0.00052 1.04312 D17 3.11201 0.00000 0.00036 0.00016 0.00052 3.11254 D18 -1.02914 0.00000 0.00036 0.00019 0.00055 -1.02860 D19 -1.45670 -0.00001 -0.00040 0.00010 -0.00029 -1.45699 D20 1.61726 -0.00001 -0.00023 -0.00005 -0.00028 1.61697 D21 2.84717 -0.00001 -0.00046 0.00005 -0.00041 2.84676 D22 -0.36206 -0.00001 -0.00030 -0.00010 -0.00040 -0.36246 D23 0.49508 -0.00000 -0.00024 0.00007 -0.00017 0.49491 D24 -2.71415 -0.00000 -0.00008 -0.00008 -0.00016 -2.71431 D25 -2.31997 -0.00000 -0.00044 -0.00004 -0.00048 -2.32046 D26 -0.05403 0.00000 -0.00032 -0.00001 -0.00033 -0.05436 D27 2.02618 -0.00000 -0.00043 -0.00005 -0.00048 2.02570 D28 0.75437 -0.00000 -0.00028 -0.00019 -0.00047 0.75391 D29 3.02032 -0.00000 -0.00016 -0.00016 -0.00032 3.02000 D30 -1.18266 -0.00001 -0.00027 -0.00020 -0.00047 -1.18312 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003487 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-2.396937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000133 -0.007511 -0.002303 2 6 0 0.003168 -0.003253 1.644926 3 6 0 1.405737 0.001537 1.837546 4 1 0 1.919060 -0.959830 1.799041 5 6 0 -1.455332 -0.169037 -0.447882 6 1 0 -1.467203 -0.137475 -1.540484 7 1 0 -1.871956 -1.124162 -0.129503 8 1 0 -2.084029 0.638632 -0.074048 9 1 0 0.611777 -0.828333 -0.376904 10 1 0 0.423266 0.934733 -0.346433 11 6 0 2.237645 1.175700 2.003894 12 1 0 3.132865 1.134504 1.372496 13 1 0 1.710080 2.123257 1.919432 14 1 0 2.647026 1.083022 3.030141 15 1 0 -0.516041 0.897165 1.965555 16 1 0 -0.492949 -0.922280 1.950183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647237 0.000000 3 C 2.315351 1.415742 0.000000 4 H 2.798935 2.146959 1.090508 0.000000 5 C 1.530688 2.556276 3.665786 4.130440 0.000000 6 H 2.129781 3.510961 4.436688 4.826539 1.093123 7 H 2.183531 2.814449 3.984941 4.256535 1.089589 8 H 2.183204 2.779079 4.029709 4.699816 1.089652 9 H 1.090038 2.266927 2.494564 2.541854 2.170863 10 H 1.088710 2.240940 2.570189 3.229524 2.181222 11 C 3.229749 2.551798 1.448586 2.168859 4.632234 12 H 3.606700 3.341214 2.117276 2.457945 5.105345 13 H 3.340234 2.740611 2.145001 3.092506 4.569313 14 H 4.170255 3.176287 2.032903 2.493749 5.522104 15 H 2.226508 1.087719 2.124092 3.066900 2.800666 16 H 2.211817 1.088083 2.114505 2.417032 2.691518 6 7 8 9 10 6 H 0.000000 7 H 1.768685 0.000000 8 H 1.770099 1.776371 0.000000 9 H 2.480597 2.513494 3.084003 0.000000 10 H 2.479771 3.090979 2.539370 1.773377 0.000000 11 C 5.292726 5.170065 4.825262 3.511096 2.978938 12 H 5.591423 5.692610 5.436393 3.642666 3.215051 13 H 5.213163 5.251176 4.535785 3.897604 2.864023 14 H 6.269539 5.939378 5.675946 4.404938 4.045782 15 H 3.777234 3.211469 2.585615 3.120326 2.495796 16 H 3.708079 2.503499 3.010896 2.577709 3.092312 11 12 13 14 15 11 C 0.000000 12 H 1.096257 0.000000 13 H 1.087806 1.816890 0.000000 14 H 1.108767 1.728142 1.787073 0.000000 15 H 2.768003 3.704398 2.541859 3.342586 0.000000 16 H 3.443915 4.208397 3.758934 3.879045 1.819656 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937504 -0.462073 -0.280007 2 6 0 -0.006411 0.791293 0.221482 3 6 0 -1.217917 0.377242 -0.382788 4 1 0 -1.366122 0.632992 -1.432471 5 6 0 2.372848 -0.140134 0.143255 6 1 0 2.998361 -0.985072 -0.156294 7 1 0 2.748945 0.755070 -0.351078 8 1 0 2.457285 -0.015833 1.222496 9 1 0 0.870066 -0.573470 -1.362239 10 1 0 0.574119 -1.372956 0.192786 11 6 0 -2.249559 -0.425070 0.242041 12 1 0 -2.581426 -1.242332 -0.408903 13 1 0 -2.016632 -0.761934 1.249806 14 1 0 -3.134266 0.242057 0.282063 15 1 0 0.000072 0.784168 1.309159 16 1 0 0.430811 1.689761 -0.209233 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4738011 2.3317781 2.2230866 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 179.8782763055 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= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000727 -0.000014 -0.000023 Ang= -0.08 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) = -196.908799670 A.U. after 6 cycles NFock= 6 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 -0.000010601 0.000000622 -0.000001900 2 6 0.000001641 0.000002042 -0.000006828 3 6 0.000000124 -0.000004221 0.000013168 4 1 0.000001620 0.000000415 -0.000001410 5 6 0.000006294 -0.000000509 0.000002082 6 1 -0.000000180 -0.000001951 -0.000001023 7 1 -0.000001803 0.000000286 -0.000000825 8 1 0.000000792 0.000000735 0.000000110 9 1 0.000000228 -0.000000464 -0.000001284 10 1 0.000000342 -0.000001244 0.000002023 11 6 0.000002196 -0.000001225 -0.000010807 12 1 -0.000000701 -0.000001925 0.000001895 13 1 -0.000000024 0.000000793 0.000001162 14 1 -0.000001370 0.000002651 0.000003219 15 1 -0.000000028 0.000002062 0.000002020 16 1 0.000001469 0.000001933 -0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013168 RMS 0.000003526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011021 RMS 0.000002108 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.98D-08 DEPred=-2.40D-08 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00352 0.00948 0.01276 0.02632 Eigenvalues --- 0.04047 0.04983 0.05372 0.05896 0.06108 Eigenvalues --- 0.06283 0.06734 0.07106 0.07369 0.08335 Eigenvalues --- 0.09435 0.11206 0.15968 0.15984 0.15995 Eigenvalues --- 0.16001 0.16001 0.16253 0.16509 0.18565 Eigenvalues --- 0.20981 0.21995 0.22151 0.29397 0.32814 Eigenvalues --- 0.34129 0.34457 0.34758 0.34781 0.34853 Eigenvalues --- 0.34863 0.34981 0.35047 0.35070 0.35256 Eigenvalues --- 0.38349 0.43477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.71423349D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.26790 -0.38386 0.11596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011052 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 3.11283 0.00000 -0.00001 0.00001 -0.00000 3.11283 R2 2.89258 -0.00000 -0.00001 -0.00001 -0.00002 2.89256 R3 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R4 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R5 2.67536 0.00000 0.00001 0.00000 0.00001 2.67538 R6 2.05549 0.00000 0.00001 0.00000 0.00001 2.05550 R7 2.05618 -0.00000 -0.00001 0.00000 -0.00001 2.05617 R8 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R9 2.73743 -0.00000 -0.00000 -0.00000 -0.00000 2.73743 R10 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R11 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R12 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R13 2.07163 -0.00000 -0.00001 -0.00000 -0.00001 2.07162 R14 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R15 2.09527 0.00000 0.00001 0.00000 0.00001 2.09528 A1 1.86828 0.00000 -0.00000 0.00002 0.00001 1.86830 A2 1.92258 0.00000 -0.00003 0.00003 -0.00001 1.92257 A3 1.88929 -0.00000 0.00001 -0.00002 -0.00001 1.88928 A4 1.93269 -0.00000 0.00001 -0.00001 0.00001 1.93270 A5 1.94859 0.00000 0.00000 -0.00000 0.00000 1.94859 A6 1.90181 0.00000 0.00001 -0.00001 -0.00000 1.90181 A7 1.70913 0.00001 0.00004 0.00005 0.00009 1.70922 A8 1.87133 -0.00000 -0.00003 0.00001 -0.00001 1.87132 A9 1.85201 -0.00000 0.00000 -0.00001 -0.00001 1.85200 A10 2.01528 -0.00000 -0.00001 -0.00002 -0.00003 2.01525 A11 2.00028 -0.00000 -0.00000 -0.00002 -0.00002 2.00026 A12 1.98105 0.00000 0.00000 -0.00001 -0.00000 1.98105 A13 2.04716 0.00000 0.00002 0.00001 0.00003 2.04719 A14 2.19853 -0.00000 -0.00001 -0.00001 -0.00002 2.19851 A15 2.03565 -0.00000 -0.00001 0.00000 -0.00001 2.03565 A16 1.87364 0.00000 -0.00000 0.00001 0.00001 1.87365 A17 1.95090 0.00000 0.00002 0.00001 0.00002 1.95093 A18 1.95038 -0.00000 -0.00001 -0.00001 -0.00001 1.95036 A19 1.88938 -0.00000 -0.00001 -0.00001 -0.00002 1.88936 A20 1.89151 0.00000 0.00000 0.00000 0.00000 1.89152 A21 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90591 A22 1.95236 -0.00000 0.00000 0.00000 0.00000 1.95236 A23 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A24 1.82407 0.00000 -0.00000 0.00000 0.00000 1.82407 A25 1.96498 0.00000 0.00001 0.00001 0.00002 1.96500 A26 1.80127 0.00000 0.00001 0.00000 0.00001 1.80128 A27 1.90048 -0.00000 -0.00002 -0.00002 -0.00004 1.90044 D1 3.03485 -0.00000 0.00004 -0.00001 0.00003 3.03488 D2 -1.15665 0.00000 0.00004 -0.00000 0.00004 -1.15661 D3 0.96588 -0.00000 0.00003 -0.00001 0.00002 0.96590 D4 0.93235 -0.00000 0.00005 -0.00002 0.00002 0.93237 D5 3.02404 0.00000 0.00004 -0.00002 0.00003 3.02407 D6 -1.13662 -0.00000 0.00003 -0.00002 0.00001 -1.13661 D7 -1.14545 0.00000 0.00005 -0.00002 0.00004 -1.14542 D8 0.94624 0.00000 0.00005 -0.00001 0.00004 0.94628 D9 3.06876 -0.00000 0.00003 -0.00001 0.00002 3.06879 D10 3.10779 -0.00000 0.00011 -0.00001 0.00009 3.10789 D11 -1.10598 -0.00000 0.00010 -0.00001 0.00009 -1.10589 D12 1.03608 -0.00000 0.00011 -0.00002 0.00009 1.03617 D13 -1.07935 0.00000 0.00007 0.00002 0.00010 -1.07925 D14 0.99006 0.00000 0.00007 0.00002 0.00009 0.99016 D15 3.13212 0.00000 0.00008 0.00002 0.00010 3.13221 D16 1.04312 0.00000 0.00010 0.00000 0.00010 1.04322 D17 3.11254 0.00000 0.00009 0.00000 0.00010 3.11263 D18 -1.02860 0.00000 0.00010 0.00000 0.00010 -1.02850 D19 -1.45699 -0.00000 -0.00014 0.00004 -0.00010 -1.45710 D20 1.61697 -0.00000 -0.00017 0.00001 -0.00016 1.61682 D21 2.84676 -0.00000 -0.00013 0.00000 -0.00013 2.84663 D22 -0.36246 -0.00000 -0.00016 -0.00003 -0.00019 -0.36265 D23 0.49491 0.00000 -0.00012 0.00005 -0.00007 0.49484 D24 -2.71431 -0.00000 -0.00015 0.00002 -0.00012 -2.71443 D25 -2.32046 -0.00000 -0.00004 -0.00006 -0.00011 -2.32056 D26 -0.05436 0.00000 -0.00002 -0.00004 -0.00007 -0.05443 D27 2.02570 -0.00000 -0.00005 -0.00007 -0.00012 2.02558 D28 0.75391 -0.00000 -0.00007 -0.00009 -0.00016 0.75375 D29 3.02000 -0.00000 -0.00005 -0.00007 -0.00012 3.01988 D30 -1.18312 -0.00000 -0.00007 -0.00010 -0.00017 -1.18329 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.994736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6472 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5307 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4157 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0881 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4486 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0448 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1555 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2482 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.7349 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.646 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9659 -DE/DX = 0.0 ! ! A7 A(1,2,3) 97.9257 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.2194 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.1123 -DE/DX = 0.0 ! ! A10 A(3,2,15) 115.4669 -DE/DX = 0.0 ! ! A11 A(3,2,16) 114.6075 -DE/DX = 0.0 ! ! A12 A(15,2,16) 113.506 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2938 -DE/DX = 0.0 ! ! A14 A(2,3,11) 125.9665 -DE/DX = 0.0 ! ! A15 A(4,3,11) 116.6343 -DE/DX = 0.0 ! ! A16 A(1,5,6) 107.3518 -DE/DX = 0.0 ! ! A17 A(1,5,7) 111.7786 -DE/DX = 0.0 ! ! A18 A(1,5,8) 111.7483 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.2534 -DE/DX = 0.0 ! ! A20 A(6,5,8) 108.3756 -DE/DX = 0.0 ! ! A21 A(7,5,8) 109.201 -DE/DX = 0.0 ! ! A22 A(3,11,12) 111.8621 -DE/DX = 0.0 ! ! A23 A(3,11,13) 114.7475 -DE/DX = 0.0 ! ! A24 A(3,11,14) 104.5117 -DE/DX = 0.0 ! ! A25 A(12,11,13) 112.5852 -DE/DX = 0.0 ! ! A26 A(12,11,14) 103.2051 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8893 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.8839 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -66.271 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 55.3407 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 53.4197 -DE/DX = 0.0 ! ! D5 D(9,1,2,15) 173.2648 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) -65.1235 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -65.6296 -DE/DX = 0.0 ! ! D8 D(10,1,2,15) 54.2155 -DE/DX = 0.0 ! ! D9 D(10,1,2,16) 175.8273 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 178.0634 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -63.3678 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 59.3628 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -61.8424 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 56.7265 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 179.457 -DE/DX = 0.0 ! ! D16 D(10,1,5,6) 59.7664 -DE/DX = 0.0 ! ! D17 D(10,1,5,7) 178.3353 -DE/DX = 0.0 ! ! D18 D(10,1,5,8) -58.9342 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -83.4796 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 92.6457 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 163.1072 -DE/DX = 0.0 ! ! D22 D(15,2,3,11) -20.7674 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 28.3562 -DE/DX = 0.0 ! ! D24 D(16,2,3,11) -155.5185 -DE/DX = 0.0 ! ! D25 D(2,3,11,12) -132.9523 -DE/DX = 0.0 ! ! D26 D(2,3,11,13) -3.1148 -DE/DX = 0.0 ! ! D27 D(2,3,11,14) 116.064 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 43.1957 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) 173.0331 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) -67.788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000133 -0.007511 -0.002303 2 6 0 0.003168 -0.003253 1.644926 3 6 0 1.405737 0.001537 1.837546 4 1 0 1.919060 -0.959830 1.799041 5 6 0 -1.455332 -0.169037 -0.447882 6 1 0 -1.467203 -0.137475 -1.540484 7 1 0 -1.871956 -1.124162 -0.129503 8 1 0 -2.084029 0.638632 -0.074048 9 1 0 0.611777 -0.828333 -0.376904 10 1 0 0.423266 0.934733 -0.346433 11 6 0 2.237645 1.175700 2.003894 12 1 0 3.132865 1.134504 1.372496 13 1 0 1.710080 2.123257 1.919432 14 1 0 2.647026 1.083022 3.030141 15 1 0 -0.516041 0.897165 1.965555 16 1 0 -0.492949 -0.922280 1.950183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647237 0.000000 3 C 2.315351 1.415742 0.000000 4 H 2.798935 2.146959 1.090508 0.000000 5 C 1.530688 2.556276 3.665786 4.130440 0.000000 6 H 2.129781 3.510961 4.436688 4.826539 1.093123 7 H 2.183531 2.814449 3.984941 4.256535 1.089589 8 H 2.183204 2.779079 4.029709 4.699816 1.089652 9 H 1.090038 2.266927 2.494564 2.541854 2.170863 10 H 1.088710 2.240940 2.570189 3.229524 2.181222 11 C 3.229749 2.551798 1.448586 2.168859 4.632234 12 H 3.606700 3.341214 2.117276 2.457945 5.105345 13 H 3.340234 2.740611 2.145001 3.092506 4.569313 14 H 4.170255 3.176287 2.032903 2.493749 5.522104 15 H 2.226508 1.087719 2.124092 3.066900 2.800666 16 H 2.211817 1.088083 2.114505 2.417032 2.691518 6 7 8 9 10 6 H 0.000000 7 H 1.768685 0.000000 8 H 1.770099 1.776371 0.000000 9 H 2.480597 2.513494 3.084003 0.000000 10 H 2.479771 3.090979 2.539370 1.773377 0.000000 11 C 5.292726 5.170065 4.825262 3.511096 2.978938 12 H 5.591423 5.692610 5.436393 3.642666 3.215051 13 H 5.213163 5.251176 4.535785 3.897604 2.864023 14 H 6.269539 5.939378 5.675946 4.404938 4.045782 15 H 3.777234 3.211469 2.585615 3.120326 2.495796 16 H 3.708079 2.503499 3.010896 2.577709 3.092312 11 12 13 14 15 11 C 0.000000 12 H 1.096257 0.000000 13 H 1.087806 1.816890 0.000000 14 H 1.108767 1.728142 1.787073 0.000000 15 H 2.768003 3.704398 2.541859 3.342586 0.000000 16 H 3.443915 4.208397 3.758934 3.879045 1.819656 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937504 -0.462073 -0.280007 2 6 0 -0.006411 0.791293 0.221482 3 6 0 -1.217917 0.377242 -0.382788 4 1 0 -1.366122 0.632992 -1.432471 5 6 0 2.372848 -0.140134 0.143255 6 1 0 2.998361 -0.985072 -0.156294 7 1 0 2.748945 0.755070 -0.351078 8 1 0 2.457285 -0.015833 1.222496 9 1 0 0.870066 -0.573470 -1.362239 10 1 0 0.574119 -1.372956 0.192786 11 6 0 -2.249559 -0.425070 0.242041 12 1 0 -2.581426 -1.242332 -0.408903 13 1 0 -2.016632 -0.761934 1.249806 14 1 0 -3.134266 0.242057 0.282063 15 1 0 0.000072 0.784168 1.309159 16 1 0 0.430811 1.689761 -0.209233 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4738011 2.3317781 2.2230866 ********************************************************************** 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 -- -10.47873 -10.39251 -10.39051 -10.38352 -10.32938 Alpha occ. eigenvalues -- -1.05541 -0.96549 -0.90083 -0.79802 -0.78677 Alpha occ. eigenvalues -- -0.70720 -0.66529 -0.64058 -0.62645 -0.59949 Alpha occ. eigenvalues -- -0.59532 -0.57476 -0.55109 -0.52872 -0.52354 Alpha virt. eigenvalues -- -0.31643 -0.15267 -0.12882 -0.12597 -0.11830 Alpha virt. eigenvalues -- -0.09472 -0.08880 -0.08474 -0.07965 -0.07404 Alpha virt. eigenvalues -- -0.05810 -0.05126 -0.04815 -0.04025 -0.03201 Alpha virt. eigenvalues -- -0.02321 -0.01505 -0.00493 -0.00214 0.01269 Alpha virt. eigenvalues -- 0.01700 0.02138 0.04000 0.04138 0.04479 Alpha virt. eigenvalues -- 0.05160 0.07141 0.07274 0.07753 0.09509 Alpha virt. eigenvalues -- 0.11039 0.11748 0.12754 0.13099 0.14943 Alpha virt. eigenvalues -- 0.16652 0.20849 0.22228 0.23503 0.24757 Alpha virt. eigenvalues -- 0.26947 0.27297 0.29820 0.31036 0.32229 Alpha virt. eigenvalues -- 0.33703 0.36589 0.37313 0.38335 0.39937 Alpha virt. eigenvalues -- 0.41585 0.42374 0.42994 0.43710 0.44187 Alpha virt. eigenvalues -- 0.45749 0.46641 0.48101 0.49173 0.50751 Alpha virt. eigenvalues -- 0.53436 0.54254 0.54960 0.56576 0.58874 Alpha virt. eigenvalues -- 0.60855 0.61987 0.65040 0.70886 0.72856 Alpha virt. eigenvalues -- 0.73785 0.75206 0.78328 0.80845 0.85096 Alpha virt. eigenvalues -- 0.87309 0.89671 0.90885 0.96165 0.98361 Alpha virt. eigenvalues -- 1.01851 1.03825 1.05349 1.07371 1.10763 Alpha virt. eigenvalues -- 1.11537 1.13040 1.14454 1.17766 1.19553 Alpha virt. eigenvalues -- 1.24150 1.26962 1.31195 1.33774 1.48676 Alpha virt. eigenvalues -- 1.51127 1.53095 1.54981 1.58337 1.63775 Alpha virt. eigenvalues -- 1.68108 1.69452 1.70743 1.75339 1.81223 Alpha virt. eigenvalues -- 1.83874 1.94252 1.96398 1.99124 2.01071 Alpha virt. eigenvalues -- 2.02623 2.04055 2.06860 2.09242 2.10980 Alpha virt. eigenvalues -- 2.13191 2.14120 2.17365 2.19415 2.20441 Alpha virt. eigenvalues -- 2.23699 2.27293 2.30292 2.34715 2.37887 Alpha virt. eigenvalues -- 2.41246 2.45943 2.47696 2.49470 2.51964 Alpha virt. eigenvalues -- 2.52137 2.54607 2.57772 2.62767 2.64921 Alpha virt. eigenvalues -- 2.69823 2.72221 2.79135 2.91400 2.91832 Alpha virt. eigenvalues -- 2.94103 2.99417 3.00955 3.05658 3.06598 Alpha virt. eigenvalues -- 3.10091 3.12821 3.17156 3.18819 3.20305 Alpha virt. eigenvalues -- 3.24895 3.26947 3.27276 3.27884 3.31450 Alpha virt. eigenvalues -- 3.35016 3.36568 3.39025 3.41661 3.41892 Alpha virt. eigenvalues -- 3.45711 3.48031 3.53333 3.58131 3.69728 Alpha virt. eigenvalues -- 3.78462 3.96561 3.98823 3.99765 4.05700 Alpha virt. eigenvalues -- 4.06830 4.09213 4.15934 4.23365 4.29458 Alpha virt. eigenvalues -- 4.59246 23.59471 23.66952 23.80147 23.82359 Alpha virt. eigenvalues -- 23.85880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190366 -0.114161 0.235806 -0.011887 0.053168 -0.022173 2 C -0.114161 5.642859 -0.059750 -0.011026 0.132581 0.012069 3 C 0.235806 -0.059750 4.978796 0.395225 -0.129236 0.004204 4 H -0.011887 -0.011026 0.395225 0.471377 -0.001717 0.000010 5 C 0.053168 0.132581 -0.129236 -0.001717 5.273216 0.378879 6 H -0.022173 0.012069 0.004204 0.000010 0.378879 0.501793 7 H -0.038520 -0.001032 -0.009615 0.000063 0.423036 -0.019644 8 H -0.017522 -0.029883 0.011630 -0.000033 0.408240 -0.020483 9 H 0.454967 -0.070992 0.026565 -0.000095 -0.043287 -0.002942 10 H 0.425972 -0.029165 -0.014645 0.000359 -0.033878 -0.003410 11 C -0.015616 -0.052051 0.359741 -0.032195 0.002996 -0.000040 12 H -0.007052 -0.013269 -0.003640 -0.004776 -0.000317 -0.000015 13 H -0.009726 0.045536 -0.066464 0.004159 0.001252 0.000006 14 H 0.004526 -0.028773 0.001255 -0.001127 -0.001373 0.000002 15 H -0.026269 0.443497 -0.042453 0.003724 -0.002013 -0.000009 16 H -0.038928 0.454314 -0.053783 -0.005274 -0.002174 0.000136 7 8 9 10 11 12 1 C -0.038520 -0.017522 0.454967 0.425972 -0.015616 -0.007052 2 C -0.001032 -0.029883 -0.070992 -0.029165 -0.052051 -0.013269 3 C -0.009615 0.011630 0.026565 -0.014645 0.359741 -0.003640 4 H 0.000063 -0.000033 -0.000095 0.000359 -0.032195 -0.004776 5 C 0.423036 0.408240 -0.043287 -0.033878 0.002996 -0.000317 6 H -0.019644 -0.020483 -0.002942 -0.003410 -0.000040 -0.000015 7 H 0.518492 -0.028783 -0.006434 0.005731 -0.000712 0.000000 8 H -0.028783 0.523773 0.005657 -0.006036 -0.000394 0.000003 9 H -0.006434 0.005657 0.516774 -0.035945 -0.006747 0.000217 10 H 0.005731 -0.006036 -0.035945 0.523883 0.007204 -0.000359 11 C -0.000712 -0.000394 -0.006747 0.007204 5.081485 0.392935 12 H 0.000000 0.000003 0.000217 -0.000359 0.392935 0.453483 13 H -0.000001 -0.000026 0.000038 0.000602 0.403331 -0.019886 14 H 0.000001 -0.000002 -0.000093 0.000000 0.376366 -0.015496 15 H -0.000313 0.002374 0.003869 -0.005829 -0.010304 0.000312 16 H 0.002852 -0.000315 -0.003619 0.004422 0.004670 -0.000113 13 14 15 16 1 C -0.009726 0.004526 -0.026269 -0.038928 2 C 0.045536 -0.028773 0.443497 0.454314 3 C -0.066464 0.001255 -0.042453 -0.053783 4 H 0.004159 -0.001127 0.003724 -0.005274 5 C 0.001252 -0.001373 -0.002013 -0.002174 6 H 0.000006 0.000002 -0.000009 0.000136 7 H -0.000001 0.000001 -0.000313 0.002852 8 H -0.000026 -0.000002 0.002374 -0.000315 9 H 0.000038 -0.000093 0.003869 -0.003619 10 H 0.000602 0.000000 -0.005829 0.004422 11 C 0.403331 0.376366 -0.010304 0.004670 12 H -0.019886 -0.015496 0.000312 -0.000113 13 H 0.476453 -0.014436 0.001550 -0.000002 14 H -0.014436 0.448523 -0.000263 -0.000332 15 H 0.001550 -0.000263 0.479138 -0.027595 16 H -0.000002 -0.000332 -0.027595 0.480422 Mulliken charges: 1 1 C -0.062951 2 C -0.320753 3 C 0.366363 4 H 0.193212 5 C -0.459374 6 H 0.171618 7 H 0.154878 8 H 0.151801 9 H 0.162068 10 H 0.161092 11 C -0.510667 12 H 0.217973 13 H 0.177615 14 H 0.231221 15 H 0.180584 16 H 0.185319 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260209 2 C 0.045150 3 C 0.559575 5 C 0.018922 11 C 0.116143 Electronic spatial extent (au): = 597.5769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8443 Y= 0.3373 Z= -0.6027 Tot= 2.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8851 YY= -28.1329 ZZ= -27.9540 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4389 YY= -4.8089 ZZ= -4.6300 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4481 YYY= 0.5845 ZZZ= -0.4427 XYY= -1.4368 XXY= -3.5889 XXZ= -0.6137 XZZ= -3.0110 YZZ= 0.5931 YYZ= -1.3858 XYZ= 0.9287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8178 YYYY= -98.8923 ZZZZ= -67.5447 XXXY= -2.9356 XXXZ= -2.7452 YYYX= 3.7679 YYYZ= -1.8467 ZZZX= 3.0883 ZZZY= -1.3631 XXYY= -104.9420 XXZZ= -107.0192 YYZZ= -29.1991 XXYZ= 0.0983 YYXZ= -0.0510 ZZXY= 0.6703 N-N= 1.798782763055D+02 E-N=-8.064730609393D+02 KE= 1.959173777935D+02 B after Tr= -0.000566 -0.000211 0.000700 Rot= 1.000000 0.000278 0.000090 0.000340 Ang= 0.05 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 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 H,1,B8,5,A7,6,D6,0 H,1,B9,5,A8,6,D7,0 C,3,B10,4,A9,2,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 H,2,B14,1,A13,5,D12,0 H,2,B15,1,A14,5,D13,0 Variables: B1=1.64723744 B2=1.41574205 B3=1.09050833 B4=1.53068842 B5=1.09312296 B6=1.08958915 B7=1.08965213 B8=1.09003816 B9=1.08871049 B10=1.44858629 B11=1.09625744 B12=1.08780603 B13=1.10876744 B14=1.08771929 B15=1.0880832 A1=97.92574787 A2=117.29377858 A3=107.04483982 A4=107.35179497 A5=111.7786212 A6=111.74834905 A7=110.7349465 A8=111.64604674 A9=116.63432392 A10=111.86205052 A11=114.74745349 A12=104.51165259 A13=107.21935881 A14=106.11229052 D1=-83.47958916 D2=173.8839068 D3=178.06337691 D4=-63.3677838 D5=59.36276193 D6=-61.84238533 D7=59.76644891 D8=-176.49219326 D9=-132.95228402 D10=-3.11484781 D11=116.06399517 D12=-66.27102637 D13=55.34071482 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) 2-pentyl carboca tion C1\\1,1\C,0.0001327365,-0.0075109599,-0.0023033104\C,0.0031679815 ,-0.0032527145,1.6449258275\C,1.4057370529,0.0015366571,1.8375461833\H ,1.9190603871,-0.959829517,1.7990409989\C,-1.4553315702,-0.169037252,- 0.4478815421\H,-1.4672032882,-0.1374749984,-1.5404842518\H,-1.87195624 77,-1.124161999,-0.1295026593\H,-2.0840289042,0.6386323693,-0.07404841 09\H,0.6117768708,-0.8283328626,-0.3769044946\H,0.4232662404,0.9347326 89,-0.3464333518\C,2.237644554,1.1757003885,2.00389424\H,3.1328651535, 1.1345037474,1.3724963548\H,1.710080424,2.1232573677,1.9194323616\H,2. 6470263693,1.0830224607,3.0301410764\H,-0.516041402,0.8971648868,1.965 5549068\H,-0.4929489607,-0.9222799788,1.9501829437\\Version=ES64L-G16R evC.01\State=1-A\HF=-196.9087997\RMSD=6.803e-09\RMSF=3.526e-06\Dipole= 0.9377939,0.0072436,0.6682667\Quadrupole=3.1265823,-2.6832195,-0.44336 28,1.7670213,4.9439113,1.06773\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 14 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 07:40:14 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-1704971/273156/Gau-413962.chk" --------------------------------- C5H11(+1) 2-pentyl carbocation C1 --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001327365,-0.0075109599,-0.0023033104 C,0,0.0031679815,-0.0032527145,1.6449258275 C,0,1.4057370529,0.0015366571,1.8375461833 H,0,1.9190603871,-0.959829517,1.7990409989 C,0,-1.4553315702,-0.169037252,-0.4478815421 H,0,-1.4672032882,-0.1374749984,-1.5404842518 H,0,-1.8719562477,-1.124161999,-0.1295026593 H,0,-2.0840289042,0.6386323693,-0.0740484109 H,0,0.6117768708,-0.8283328626,-0.3769044946 H,0,0.4232662404,0.934732689,-0.3464333518 C,0,2.237644554,1.1757003885,2.00389424 H,0,3.1328651535,1.1345037474,1.3724963548 H,0,1.710080424,2.1232573677,1.9194323616 H,0,2.6470263693,1.0830224607,3.0301410764 H,0,-0.516041402,0.8971648868,1.9655549068 H,0,-0.4929489607,-0.9222799788,1.9501829437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6472 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5307 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4157 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0877 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4486 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.0448 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.1555 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 108.2482 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.7349 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 111.646 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.9659 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 97.9257 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 107.2194 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 106.1123 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 115.4669 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 114.6075 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 113.506 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.2938 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 125.9665 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 116.6343 calculate D2E/DX2 analytically ! ! A16 A(1,5,6) 107.3518 calculate D2E/DX2 analytically ! ! A17 A(1,5,7) 111.7786 calculate D2E/DX2 analytically ! ! A18 A(1,5,8) 111.7483 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 108.2534 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 108.3756 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 109.201 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 111.8621 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 114.7475 calculate D2E/DX2 analytically ! ! A24 A(3,11,14) 104.5117 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 112.5852 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 103.2051 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.8893 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 173.8839 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) -66.271 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,16) 55.3407 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 53.4197 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,15) 173.2648 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,16) -65.1235 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -65.6296 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,15) 54.2155 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,16) 175.8273 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 178.0634 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) -63.3678 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,8) 59.3628 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,6) -61.8424 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,7) 56.7265 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,8) 179.457 calculate D2E/DX2 analytically ! ! D16 D(10,1,5,6) 59.7664 calculate D2E/DX2 analytically ! ! D17 D(10,1,5,7) 178.3353 calculate D2E/DX2 analytically ! ! D18 D(10,1,5,8) -58.9342 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -83.4796 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) 92.6457 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 163.1072 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,11) -20.7674 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 28.3562 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,11) -155.5185 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,12) -132.9523 calculate D2E/DX2 analytically ! ! D26 D(2,3,11,13) -3.1148 calculate D2E/DX2 analytically ! ! D27 D(2,3,11,14) 116.064 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,12) 43.1957 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,13) 173.0331 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,14) -67.788 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 0.000133 -0.007511 -0.002303 2 6 0 0.003168 -0.003253 1.644926 3 6 0 1.405737 0.001537 1.837546 4 1 0 1.919060 -0.959830 1.799041 5 6 0 -1.455332 -0.169037 -0.447882 6 1 0 -1.467203 -0.137475 -1.540484 7 1 0 -1.871956 -1.124162 -0.129503 8 1 0 -2.084029 0.638632 -0.074048 9 1 0 0.611777 -0.828333 -0.376904 10 1 0 0.423266 0.934733 -0.346433 11 6 0 2.237645 1.175700 2.003894 12 1 0 3.132865 1.134504 1.372496 13 1 0 1.710080 2.123257 1.919432 14 1 0 2.647026 1.083022 3.030141 15 1 0 -0.516041 0.897165 1.965555 16 1 0 -0.492949 -0.922280 1.950183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647237 0.000000 3 C 2.315351 1.415742 0.000000 4 H 2.798935 2.146959 1.090508 0.000000 5 C 1.530688 2.556276 3.665786 4.130440 0.000000 6 H 2.129781 3.510961 4.436688 4.826539 1.093123 7 H 2.183531 2.814449 3.984941 4.256535 1.089589 8 H 2.183204 2.779079 4.029709 4.699816 1.089652 9 H 1.090038 2.266927 2.494564 2.541854 2.170863 10 H 1.088710 2.240940 2.570189 3.229524 2.181222 11 C 3.229749 2.551798 1.448586 2.168859 4.632234 12 H 3.606700 3.341214 2.117276 2.457945 5.105345 13 H 3.340234 2.740611 2.145001 3.092506 4.569313 14 H 4.170255 3.176287 2.032903 2.493749 5.522104 15 H 2.226508 1.087719 2.124092 3.066900 2.800666 16 H 2.211817 1.088083 2.114505 2.417032 2.691518 6 7 8 9 10 6 H 0.000000 7 H 1.768685 0.000000 8 H 1.770099 1.776371 0.000000 9 H 2.480597 2.513494 3.084003 0.000000 10 H 2.479771 3.090979 2.539370 1.773377 0.000000 11 C 5.292726 5.170065 4.825262 3.511096 2.978938 12 H 5.591423 5.692610 5.436393 3.642666 3.215051 13 H 5.213163 5.251176 4.535785 3.897604 2.864023 14 H 6.269539 5.939378 5.675946 4.404938 4.045782 15 H 3.777234 3.211469 2.585615 3.120326 2.495796 16 H 3.708079 2.503499 3.010896 2.577709 3.092312 11 12 13 14 15 11 C 0.000000 12 H 1.096257 0.000000 13 H 1.087806 1.816890 0.000000 14 H 1.108767 1.728142 1.787073 0.000000 15 H 2.768003 3.704398 2.541859 3.342586 0.000000 16 H 3.443915 4.208397 3.758934 3.879045 1.819656 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937504 -0.462073 -0.280007 2 6 0 -0.006411 0.791293 0.221482 3 6 0 -1.217917 0.377242 -0.382788 4 1 0 -1.366122 0.632992 -1.432471 5 6 0 2.372848 -0.140134 0.143255 6 1 0 2.998361 -0.985072 -0.156294 7 1 0 2.748945 0.755070 -0.351078 8 1 0 2.457285 -0.015833 1.222496 9 1 0 0.870066 -0.573470 -1.362239 10 1 0 0.574119 -1.372956 0.192786 11 6 0 -2.249559 -0.425070 0.242041 12 1 0 -2.581426 -1.242332 -0.408903 13 1 0 -2.016632 -0.761934 1.249806 14 1 0 -3.134266 0.242057 0.282063 15 1 0 0.000072 0.784168 1.309159 16 1 0 0.430811 1.689761 -0.209233 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4738011 2.3317781 2.2230866 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 179.8782763055 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= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273156/Gau-413962.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) = -196.908799670 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 0.74827189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=222660011. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 9.16D+01 6.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 6.59D+00 3.65D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 4.78D-02 4.37D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 9.03D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 9.61D-08 3.64D-05. 23 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 6.30D-11 8.52D-07. 4 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 3.32D-14 2.11D-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 61.90 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 -- -10.47873 -10.39251 -10.39051 -10.38352 -10.32938 Alpha occ. eigenvalues -- -1.05541 -0.96549 -0.90083 -0.79802 -0.78677 Alpha occ. eigenvalues -- -0.70720 -0.66529 -0.64058 -0.62645 -0.59949 Alpha occ. eigenvalues -- -0.59532 -0.57476 -0.55109 -0.52872 -0.52354 Alpha virt. eigenvalues -- -0.31643 -0.15267 -0.12882 -0.12597 -0.11831 Alpha virt. eigenvalues -- -0.09472 -0.08880 -0.08474 -0.07965 -0.07404 Alpha virt. eigenvalues -- -0.05810 -0.05126 -0.04815 -0.04025 -0.03201 Alpha virt. eigenvalues -- -0.02321 -0.01505 -0.00493 -0.00214 0.01269 Alpha virt. eigenvalues -- 0.01700 0.02138 0.04000 0.04138 0.04479 Alpha virt. eigenvalues -- 0.05160 0.07141 0.07274 0.07753 0.09509 Alpha virt. eigenvalues -- 0.11039 0.11748 0.12754 0.13099 0.14943 Alpha virt. eigenvalues -- 0.16652 0.20849 0.22228 0.23503 0.24757 Alpha virt. eigenvalues -- 0.26947 0.27297 0.29820 0.31036 0.32229 Alpha virt. eigenvalues -- 0.33703 0.36589 0.37313 0.38335 0.39937 Alpha virt. eigenvalues -- 0.41585 0.42374 0.42994 0.43710 0.44187 Alpha virt. eigenvalues -- 0.45749 0.46641 0.48101 0.49173 0.50751 Alpha virt. eigenvalues -- 0.53436 0.54254 0.54960 0.56576 0.58874 Alpha virt. eigenvalues -- 0.60855 0.61987 0.65040 0.70886 0.72856 Alpha virt. eigenvalues -- 0.73785 0.75206 0.78328 0.80845 0.85096 Alpha virt. eigenvalues -- 0.87309 0.89671 0.90885 0.96165 0.98361 Alpha virt. eigenvalues -- 1.01851 1.03825 1.05349 1.07371 1.10763 Alpha virt. eigenvalues -- 1.11537 1.13040 1.14454 1.17766 1.19553 Alpha virt. eigenvalues -- 1.24150 1.26962 1.31195 1.33774 1.48676 Alpha virt. eigenvalues -- 1.51127 1.53095 1.54981 1.58337 1.63775 Alpha virt. eigenvalues -- 1.68108 1.69452 1.70743 1.75339 1.81223 Alpha virt. eigenvalues -- 1.83874 1.94252 1.96398 1.99124 2.01071 Alpha virt. eigenvalues -- 2.02623 2.04055 2.06860 2.09242 2.10980 Alpha virt. eigenvalues -- 2.13191 2.14120 2.17365 2.19415 2.20441 Alpha virt. eigenvalues -- 2.23699 2.27293 2.30292 2.34715 2.37887 Alpha virt. eigenvalues -- 2.41246 2.45943 2.47696 2.49470 2.51964 Alpha virt. eigenvalues -- 2.52137 2.54607 2.57772 2.62767 2.64921 Alpha virt. eigenvalues -- 2.69823 2.72221 2.79135 2.91400 2.91832 Alpha virt. eigenvalues -- 2.94103 2.99417 3.00955 3.05658 3.06598 Alpha virt. eigenvalues -- 3.10091 3.12821 3.17156 3.18819 3.20305 Alpha virt. eigenvalues -- 3.24895 3.26947 3.27276 3.27884 3.31450 Alpha virt. eigenvalues -- 3.35016 3.36568 3.39025 3.41661 3.41892 Alpha virt. eigenvalues -- 3.45711 3.48031 3.53333 3.58131 3.69728 Alpha virt. eigenvalues -- 3.78462 3.96561 3.98823 3.99765 4.05700 Alpha virt. eigenvalues -- 4.06830 4.09213 4.15934 4.23365 4.29458 Alpha virt. eigenvalues -- 4.59246 23.59471 23.66952 23.80147 23.82359 Alpha virt. eigenvalues -- 23.85880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190367 -0.114162 0.235806 -0.011887 0.053168 -0.022173 2 C -0.114162 5.642859 -0.059751 -0.011026 0.132582 0.012069 3 C 0.235806 -0.059751 4.978798 0.395225 -0.129236 0.004204 4 H -0.011887 -0.011026 0.395225 0.471377 -0.001717 0.000010 5 C 0.053168 0.132582 -0.129236 -0.001717 5.273215 0.378879 6 H -0.022173 0.012069 0.004204 0.000010 0.378879 0.501793 7 H -0.038520 -0.001032 -0.009615 0.000063 0.423036 -0.019644 8 H -0.017522 -0.029884 0.011630 -0.000033 0.408240 -0.020483 9 H 0.454967 -0.070992 0.026565 -0.000095 -0.043287 -0.002942 10 H 0.425972 -0.029165 -0.014645 0.000359 -0.033878 -0.003410 11 C -0.015616 -0.052051 0.359741 -0.032195 0.002996 -0.000040 12 H -0.007052 -0.013269 -0.003640 -0.004776 -0.000317 -0.000015 13 H -0.009726 0.045536 -0.066464 0.004159 0.001252 0.000006 14 H 0.004526 -0.028773 0.001255 -0.001127 -0.001373 0.000002 15 H -0.026269 0.443497 -0.042453 0.003724 -0.002013 -0.000009 16 H -0.038928 0.454314 -0.053783 -0.005274 -0.002174 0.000136 7 8 9 10 11 12 1 C -0.038520 -0.017522 0.454967 0.425972 -0.015616 -0.007052 2 C -0.001032 -0.029884 -0.070992 -0.029165 -0.052051 -0.013269 3 C -0.009615 0.011630 0.026565 -0.014645 0.359741 -0.003640 4 H 0.000063 -0.000033 -0.000095 0.000359 -0.032195 -0.004776 5 C 0.423036 0.408240 -0.043287 -0.033878 0.002996 -0.000317 6 H -0.019644 -0.020483 -0.002942 -0.003410 -0.000040 -0.000015 7 H 0.518492 -0.028783 -0.006434 0.005731 -0.000712 0.000000 8 H -0.028783 0.523773 0.005657 -0.006036 -0.000394 0.000003 9 H -0.006434 0.005657 0.516774 -0.035945 -0.006747 0.000217 10 H 0.005731 -0.006036 -0.035945 0.523883 0.007204 -0.000359 11 C -0.000712 -0.000394 -0.006747 0.007204 5.081485 0.392935 12 H 0.000000 0.000003 0.000217 -0.000359 0.392935 0.453483 13 H -0.000001 -0.000026 0.000038 0.000602 0.403331 -0.019886 14 H 0.000001 -0.000002 -0.000093 0.000000 0.376366 -0.015496 15 H -0.000313 0.002374 0.003869 -0.005829 -0.010304 0.000312 16 H 0.002852 -0.000315 -0.003619 0.004422 0.004670 -0.000113 13 14 15 16 1 C -0.009726 0.004526 -0.026269 -0.038928 2 C 0.045536 -0.028773 0.443497 0.454314 3 C -0.066464 0.001255 -0.042453 -0.053783 4 H 0.004159 -0.001127 0.003724 -0.005274 5 C 0.001252 -0.001373 -0.002013 -0.002174 6 H 0.000006 0.000002 -0.000009 0.000136 7 H -0.000001 0.000001 -0.000313 0.002852 8 H -0.000026 -0.000002 0.002374 -0.000315 9 H 0.000038 -0.000093 0.003869 -0.003619 10 H 0.000602 0.000000 -0.005829 0.004422 11 C 0.403331 0.376366 -0.010304 0.004670 12 H -0.019886 -0.015496 0.000312 -0.000113 13 H 0.476453 -0.014436 0.001550 -0.000002 14 H -0.014436 0.448523 -0.000263 -0.000332 15 H 0.001550 -0.000263 0.479138 -0.027595 16 H -0.000002 -0.000332 -0.027595 0.480422 Mulliken charges: 1 1 C -0.062951 2 C -0.320753 3 C 0.366362 4 H 0.193212 5 C -0.459374 6 H 0.171618 7 H 0.154878 8 H 0.151801 9 H 0.162068 10 H 0.161092 11 C -0.510666 12 H 0.217973 13 H 0.177615 14 H 0.231221 15 H 0.180584 16 H 0.185319 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260209 2 C 0.045150 3 C 0.559575 5 C 0.018923 11 C 0.116143 APT charges: 1 1 C 0.198166 2 C -0.344231 3 C 0.714425 4 H 0.075840 5 C 0.047171 6 H 0.010728 7 H 0.027584 8 H 0.021512 9 H 0.014065 10 H -0.004363 11 C -0.312500 12 H 0.138555 13 H 0.068725 14 H 0.170093 15 H 0.076835 16 H 0.097395 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.207867 2 C -0.170001 3 C 0.790265 5 C 0.106995 11 C 0.064874 Electronic spatial extent (au): = 597.5769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8443 Y= 0.3373 Z= -0.6027 Tot= 2.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8851 YY= -28.1329 ZZ= -27.9540 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4389 YY= -4.8089 ZZ= -4.6300 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4481 YYY= 0.5845 ZZZ= -0.4427 XYY= -1.4368 XXY= -3.5889 XXZ= -0.6137 XZZ= -3.0110 YZZ= 0.5931 YYZ= -1.3858 XYZ= 0.9287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8177 YYYY= -98.8923 ZZZZ= -67.5447 XXXY= -2.9356 XXXZ= -2.7452 YYYX= 3.7679 YYYZ= -1.8467 ZZZX= 3.0883 ZZZY= -1.3631 XXYY= -104.9420 XXZZ= -107.0192 YYZZ= -29.1991 XXYZ= 0.0983 YYXZ= -0.0510 ZZXY= 0.6703 N-N= 1.798782763055D+02 E-N=-8.064730623549D+02 KE= 1.959173775299D+02 Exact polarizability: 87.680 -0.096 49.480 0.906 -0.381 48.552 Approx polarizability: 118.997 -3.344 72.833 2.119 -0.783 71.333 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 --- -3.2520 -0.0006 -0.0005 -0.0003 4.2493 5.7340 Low frequencies --- 42.8460 116.3530 168.2890 Diagonal vibrational polarizability: 60.2341231 4.1095352 3.1528877 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 -- 42.8399 116.3517 168.2887 Red. masses -- 2.0072 2.4658 1.1168 Frc consts -- 0.0022 0.0197 0.0186 IR Inten -- 0.8582 9.2963 3.9909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.17 -0.13 0.04 0.00 -0.02 -0.00 0.02 2 6 -0.00 0.00 0.11 0.01 0.18 -0.02 -0.00 0.03 -0.03 3 6 0.04 0.04 0.01 0.04 0.08 0.00 -0.00 0.01 -0.03 4 1 0.11 0.11 0.02 -0.03 0.09 0.02 -0.05 0.07 -0.01 5 6 0.02 0.05 -0.15 -0.10 -0.11 0.02 -0.02 -0.00 0.02 6 1 -0.03 -0.03 -0.04 -0.20 -0.19 0.03 -0.04 -0.04 0.11 7 1 -0.07 -0.08 -0.45 0.01 -0.17 0.01 0.01 -0.05 -0.04 8 1 0.19 0.33 -0.20 -0.11 -0.12 0.02 -0.05 0.09 0.01 9 1 -0.22 -0.30 0.20 -0.12 0.02 0.00 -0.01 -0.06 0.03 10 1 0.02 0.03 0.41 -0.23 0.09 0.03 -0.04 0.02 0.06 11 6 0.00 -0.01 -0.11 0.19 -0.13 0.00 0.05 -0.04 -0.01 12 1 0.07 0.02 -0.18 0.51 -0.29 0.03 -0.38 0.27 -0.16 13 1 -0.07 -0.06 -0.12 0.22 -0.00 0.03 0.29 -0.39 -0.18 14 1 -0.01 -0.03 -0.15 -0.03 -0.42 -0.13 0.26 0.21 0.57 15 1 -0.07 -0.02 0.11 0.05 0.20 -0.02 -0.01 0.03 -0.03 16 1 0.07 -0.02 0.15 0.04 0.13 -0.08 -0.00 0.02 -0.04 4 5 6 A A A Frequencies -- 248.5045 279.3503 326.6293 Red. masses -- 1.2902 1.7149 2.5561 Frc consts -- 0.0469 0.0788 0.1607 IR Inten -- 4.3469 10.4157 11.6853 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.05 0.06 -0.08 0.08 0.07 0.18 0.08 2 6 0.01 -0.05 -0.03 0.01 -0.03 -0.11 -0.08 0.11 -0.01 3 6 -0.08 0.08 0.04 -0.12 0.14 0.01 -0.08 -0.05 0.02 4 1 -0.19 0.24 0.09 -0.31 0.35 0.09 -0.06 -0.14 -0.01 5 6 0.03 0.00 0.03 0.05 0.00 0.01 0.19 -0.14 -0.03 6 1 -0.03 -0.21 0.52 0.15 0.20 -0.32 -0.11 -0.34 -0.13 7 1 0.21 -0.27 -0.32 -0.12 0.21 0.26 0.40 -0.25 -0.07 8 1 -0.11 0.48 -0.01 0.15 -0.32 0.04 0.36 -0.19 -0.04 9 1 0.09 0.02 -0.06 0.03 -0.23 0.10 0.04 0.16 0.09 10 1 0.03 -0.02 -0.09 0.05 -0.00 0.21 0.03 0.18 0.07 11 6 -0.02 -0.01 0.01 -0.01 -0.02 0.00 -0.10 -0.06 -0.03 12 1 0.13 -0.04 -0.05 0.15 -0.01 -0.10 -0.15 0.01 -0.09 13 1 0.01 -0.05 -0.01 0.10 -0.12 -0.06 -0.15 -0.13 -0.04 14 1 -0.14 -0.17 -0.01 -0.17 -0.24 0.07 -0.06 0.00 0.00 15 1 0.05 -0.12 -0.03 0.04 0.03 -0.10 -0.09 0.24 -0.01 16 1 -0.00 -0.02 0.02 0.02 -0.06 -0.15 -0.22 0.14 -0.11 7 8 9 A A A Frequencies -- 439.2656 641.0819 743.9970 Red. masses -- 2.0188 5.9412 1.1123 Frc consts -- 0.2295 1.4386 0.3628 IR Inten -- 2.7618 190.1710 6.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.22 0.36 0.16 -0.02 -0.00 0.05 2 6 0.13 0.09 -0.05 0.30 -0.35 -0.15 0.02 -0.04 0.02 3 6 0.05 -0.04 0.19 -0.02 -0.05 -0.01 0.00 0.02 -0.01 4 1 0.05 -0.06 0.18 -0.26 0.22 0.09 0.23 -0.27 -0.12 5 6 -0.04 0.02 0.01 -0.07 0.02 0.00 -0.00 0.00 0.00 6 1 0.03 0.07 0.06 -0.31 -0.10 -0.11 -0.01 0.02 -0.06 7 1 -0.08 0.05 0.03 0.05 -0.03 -0.00 -0.13 -0.01 -0.13 8 1 -0.12 0.04 0.01 0.06 -0.02 -0.00 0.17 0.08 -0.02 9 1 -0.02 -0.07 -0.03 -0.09 0.19 0.16 0.09 0.35 0.00 10 1 -0.03 0.00 0.02 -0.07 0.24 0.08 -0.04 -0.17 -0.29 11 6 -0.11 -0.06 -0.05 0.06 0.00 0.00 -0.04 0.05 0.00 12 1 -0.06 0.13 -0.31 -0.04 0.05 -0.04 0.21 0.03 -0.12 13 1 -0.40 -0.29 -0.07 -0.07 0.03 0.04 0.20 -0.13 -0.11 14 1 -0.04 0.05 -0.14 0.08 0.08 -0.24 -0.26 -0.30 0.28 15 1 0.43 0.32 -0.06 0.14 -0.18 -0.13 -0.05 0.26 0.02 16 1 0.03 -0.02 -0.38 -0.01 -0.13 -0.02 0.14 -0.19 -0.19 10 11 12 A A A Frequencies -- 798.7168 906.0978 933.3224 Red. masses -- 1.1623 1.9437 1.9035 Frc consts -- 0.4369 0.9402 0.9769 IR Inten -- 9.7535 9.7120 27.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 0.09 0.01 0.01 -0.17 -0.02 -0.04 2 6 -0.02 0.02 -0.01 -0.14 -0.08 0.01 -0.02 -0.04 0.05 3 6 -0.02 -0.00 0.01 -0.02 -0.03 0.08 -0.04 0.00 0.01 4 1 -0.23 0.23 0.10 -0.07 -0.13 0.07 -0.01 0.01 0.00 5 6 0.01 -0.01 0.02 -0.08 0.01 -0.04 0.20 -0.01 -0.01 6 1 0.06 0.07 -0.10 -0.22 -0.11 0.01 0.49 0.12 0.28 7 1 -0.25 -0.02 -0.20 0.19 -0.04 0.07 0.12 0.15 0.21 8 1 0.28 0.14 -0.02 -0.15 -0.14 -0.01 -0.26 0.07 0.03 9 1 0.20 0.36 0.00 -0.07 0.01 0.02 -0.44 0.03 -0.04 10 1 -0.14 -0.21 -0.35 0.27 -0.04 0.06 -0.08 -0.06 -0.05 11 6 0.06 -0.04 -0.01 0.16 0.10 -0.00 0.05 0.01 -0.02 12 1 -0.16 0.00 0.06 0.26 0.33 -0.35 -0.02 0.02 -0.01 13 1 -0.15 0.10 0.08 -0.08 -0.13 -0.03 0.04 0.06 -0.00 14 1 0.25 0.26 -0.26 0.13 0.08 -0.22 0.07 0.06 -0.06 15 1 -0.05 0.12 -0.01 -0.13 0.25 0.01 -0.07 0.35 0.05 16 1 0.00 -0.04 -0.09 -0.22 -0.20 -0.32 -0.02 -0.16 -0.21 13 14 15 A A A Frequencies -- 946.0438 1017.4148 1026.9834 Red. masses -- 1.2303 1.4055 1.4725 Frc consts -- 0.6487 0.8572 0.9150 IR Inten -- 12.0470 43.6213 83.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.07 0.01 0.05 -0.10 -0.06 -0.04 2 6 0.01 -0.02 0.06 0.08 0.03 0.00 -0.02 0.02 -0.02 3 6 -0.01 0.03 -0.02 -0.04 0.06 -0.05 -0.00 0.04 -0.00 4 1 0.11 0.31 0.03 -0.20 -0.28 -0.11 -0.03 -0.18 -0.05 5 6 -0.05 0.03 -0.03 -0.05 -0.03 -0.07 0.06 0.12 0.05 6 1 -0.21 -0.11 0.02 0.13 0.02 0.15 -0.43 -0.18 -0.13 7 1 0.22 -0.03 0.08 -0.00 0.05 0.12 0.44 -0.06 0.01 8 1 -0.13 -0.13 -0.01 -0.36 -0.04 -0.04 0.30 -0.16 0.07 9 1 -0.07 0.07 0.02 -0.15 0.19 0.04 0.00 -0.05 -0.04 10 1 0.24 -0.08 0.01 0.19 -0.08 -0.04 0.10 -0.14 -0.04 11 6 -0.04 -0.06 -0.05 -0.01 -0.06 0.05 0.01 -0.03 0.03 12 1 -0.24 -0.26 0.32 -0.10 0.07 -0.07 0.00 0.05 -0.07 13 1 0.18 0.27 0.01 -0.26 -0.13 0.09 -0.19 -0.09 0.06 14 1 0.06 0.07 0.09 0.04 0.03 -0.11 0.07 0.06 -0.06 15 1 0.17 0.34 0.06 -0.41 0.13 0.01 -0.00 -0.15 -0.03 16 1 0.11 -0.24 -0.29 0.44 -0.04 0.21 0.44 -0.18 0.06 16 17 18 A A A Frequencies -- 1067.1845 1177.7746 1201.6531 Red. masses -- 1.6661 1.4551 1.3029 Frc consts -- 1.1180 1.1893 1.1085 IR Inten -- 33.6273 11.4086 27.1492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 0.03 0.09 -0.08 -0.01 -0.03 -0.09 2 6 -0.01 0.04 -0.02 -0.07 -0.03 0.06 0.10 -0.05 0.04 3 6 0.15 -0.12 -0.07 0.03 0.02 -0.07 -0.00 0.04 -0.01 4 1 -0.29 0.67 0.19 0.04 0.18 -0.03 0.00 -0.02 -0.03 5 6 0.02 0.03 -0.02 -0.01 -0.05 0.05 -0.01 0.02 0.05 6 1 -0.07 -0.06 0.03 0.12 0.10 -0.11 -0.15 -0.02 -0.14 7 1 0.13 0.02 0.06 -0.24 -0.04 -0.12 -0.02 -0.06 -0.11 8 1 -0.10 -0.06 0.00 0.17 0.15 0.01 0.19 0.01 0.04 9 1 -0.08 0.12 0.01 0.04 -0.26 -0.05 0.07 -0.24 -0.08 10 1 0.09 -0.12 -0.07 -0.18 0.32 0.19 0.03 0.02 0.05 11 6 -0.07 0.06 0.07 -0.00 -0.03 0.07 0.00 -0.02 0.01 12 1 0.17 0.02 -0.04 -0.04 0.07 -0.04 -0.10 0.00 0.03 13 1 -0.03 -0.30 -0.06 -0.20 -0.18 0.06 -0.05 -0.01 0.03 14 1 -0.18 -0.14 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.03 15 1 -0.32 0.07 -0.01 0.03 0.13 0.06 -0.53 0.54 0.06 16 1 0.01 0.02 -0.02 0.42 -0.42 -0.23 -0.38 0.23 0.09 19 20 21 A A A Frequencies -- 1250.1400 1261.9694 1298.1804 Red. masses -- 1.4196 1.6410 1.1204 Frc consts -- 1.3072 1.5397 1.1125 IR Inten -- 4.7045 50.7906 1.4200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.02 0.00 0.02 -0.00 -0.01 0.02 2 6 0.01 0.03 -0.03 -0.07 -0.06 -0.12 0.01 -0.01 0.04 3 6 -0.01 -0.08 0.11 0.10 0.09 0.11 -0.02 -0.03 0.02 4 1 -0.37 -0.10 0.16 0.56 0.13 0.06 -0.22 -0.07 0.04 5 6 -0.01 -0.03 0.05 0.01 0.01 -0.02 0.01 0.03 -0.06 6 1 0.02 0.05 -0.09 0.02 -0.01 0.03 -0.03 -0.04 0.07 7 1 -0.15 -0.05 -0.10 0.04 0.02 0.04 0.18 0.06 0.10 8 1 0.15 0.09 0.02 -0.08 -0.02 -0.01 -0.20 -0.10 -0.03 9 1 -0.22 -0.04 -0.03 -0.08 0.10 0.02 0.60 -0.17 -0.01 10 1 0.20 0.04 0.11 -0.30 0.12 -0.02 -0.54 0.17 -0.05 11 6 -0.03 0.04 -0.10 -0.03 -0.06 -0.01 -0.01 0.02 -0.03 12 1 0.22 -0.17 0.06 0.06 -0.13 0.06 0.11 -0.05 -0.00 13 1 0.35 0.20 -0.13 -0.16 0.10 0.09 0.12 0.04 -0.05 14 1 0.09 0.17 0.15 0.13 0.13 0.18 0.04 0.08 0.03 15 1 -0.35 -0.01 -0.02 -0.55 -0.14 -0.13 -0.11 0.14 0.05 16 1 0.39 -0.11 0.09 0.01 -0.07 -0.07 0.15 -0.09 0.02 22 23 24 A A A Frequencies -- 1317.5410 1340.5614 1397.8674 Red. masses -- 1.1853 1.2391 1.1175 Frc consts -- 1.2123 1.3119 1.2866 IR Inten -- 3.1309 72.7061 16.3016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.00 2 6 -0.03 0.01 -0.01 0.02 -0.02 0.03 -0.01 -0.01 0.03 3 6 -0.01 0.02 0.01 -0.01 0.03 -0.07 0.06 0.03 -0.03 4 1 0.22 0.09 -0.00 -0.04 -0.04 -0.09 -0.38 -0.10 -0.00 5 6 0.02 -0.05 -0.02 -0.01 0.01 0.01 0.03 -0.01 0.00 6 1 0.09 0.00 0.02 -0.03 -0.00 -0.01 -0.08 -0.06 -0.05 7 1 -0.12 0.05 0.06 0.01 -0.02 -0.03 -0.13 0.04 -0.02 8 1 -0.10 0.10 -0.03 0.03 -0.03 0.01 -0.11 0.03 0.01 9 1 0.57 -0.26 -0.01 -0.21 0.10 0.00 0.05 0.01 -0.00 10 1 0.58 -0.24 -0.02 -0.11 0.04 0.01 0.08 -0.01 0.03 11 6 -0.03 -0.02 0.02 -0.09 -0.04 0.05 0.02 -0.01 -0.05 12 1 0.19 -0.04 -0.06 0.61 -0.15 -0.15 0.15 -0.06 -0.03 13 1 0.03 -0.02 0.01 0.11 -0.12 -0.02 -0.53 0.24 0.17 14 1 0.12 0.17 -0.00 0.34 0.52 0.00 0.01 -0.06 0.57 15 1 -0.04 0.02 -0.01 0.18 0.06 0.03 0.05 -0.07 0.03 16 1 0.02 0.01 0.03 -0.17 0.06 -0.01 -0.15 -0.03 -0.16 25 26 27 A A A Frequencies -- 1411.8163 1444.0811 1475.8561 Red. masses -- 1.1727 1.1713 1.0410 Frc consts -- 1.3772 1.4392 1.3359 IR Inten -- 6.6361 30.5124 14.6176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.02 2 6 0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 3 6 0.01 -0.00 -0.01 -0.07 -0.08 -0.02 0.00 -0.00 -0.00 4 1 -0.05 0.01 0.00 0.25 0.29 0.03 -0.00 0.02 0.00 5 6 -0.12 -0.01 -0.03 0.00 0.01 0.01 0.01 0.02 -0.05 6 1 0.45 0.30 0.21 -0.03 0.00 -0.03 -0.10 -0.29 0.63 7 1 0.50 -0.14 0.19 -0.00 -0.03 -0.07 -0.40 0.25 0.10 8 1 0.53 0.01 -0.07 -0.04 -0.05 0.02 0.40 -0.33 -0.02 9 1 0.05 -0.02 -0.00 -0.07 -0.02 0.00 -0.01 -0.01 -0.02 10 1 0.04 -0.02 -0.00 -0.07 0.01 -0.04 0.02 0.03 0.04 11 6 0.00 -0.00 -0.01 0.01 -0.04 0.02 -0.00 -0.00 0.00 12 1 0.05 -0.00 -0.04 0.11 0.32 -0.47 -0.00 0.01 -0.01 13 1 -0.12 0.08 0.05 -0.01 0.51 0.21 0.00 0.02 0.01 14 1 0.00 -0.01 0.14 -0.01 -0.06 0.19 -0.00 -0.00 0.00 15 1 -0.02 -0.01 0.01 0.06 0.18 -0.01 -0.01 0.02 -0.00 16 1 -0.04 0.01 -0.03 0.18 0.06 0.24 0.02 -0.01 0.01 28 29 30 A A A Frequencies -- 1491.6107 1496.1121 1503.6494 Red. masses -- 1.0699 1.0983 1.1496 Frc consts -- 1.4025 1.4484 1.5314 IR Inten -- 4.8806 8.7873 14.4460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 2 6 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.03 -0.04 3 6 -0.01 -0.00 -0.00 0.02 0.02 -0.01 -0.05 -0.04 0.00 4 1 0.03 0.02 -0.00 -0.08 -0.05 -0.01 0.16 0.11 0.01 5 6 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.03 -0.01 6 1 0.12 0.08 0.03 -0.19 -0.14 -0.10 -0.13 -0.10 -0.07 7 1 -0.00 -0.12 -0.24 0.02 0.22 0.45 0.02 0.17 0.34 8 1 -0.09 -0.23 0.04 0.12 0.48 -0.08 0.10 0.35 -0.06 9 1 0.27 0.57 -0.10 0.06 0.22 -0.04 -0.01 0.15 -0.02 10 1 0.13 0.23 0.59 0.01 0.09 0.22 -0.04 0.07 0.12 11 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.04 0.05 -0.03 12 1 -0.00 0.00 0.00 -0.08 0.17 -0.21 0.11 -0.18 0.23 13 1 -0.00 -0.01 -0.00 0.22 0.22 0.05 -0.28 -0.24 -0.05 14 1 0.00 -0.00 -0.01 -0.02 -0.02 -0.12 0.03 0.02 0.15 15 1 0.01 0.03 -0.01 -0.12 -0.18 0.02 0.19 0.33 -0.03 16 1 0.01 0.00 0.03 -0.10 -0.05 -0.22 0.15 0.10 0.40 31 32 33 A A A Frequencies -- 1554.1608 2932.4960 3035.8145 Red. masses -- 1.7685 1.0625 1.0675 Frc consts -- 2.5167 5.3836 5.7966 IR Inten -- 49.4129 93.2787 14.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.12 -0.09 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.17 0.08 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.37 -0.22 0.03 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 5 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.03 0.04 0.01 7 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.02 8 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 9 1 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 10 1 0.03 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.05 -0.05 0.02 -0.06 0.03 0.01 -0.01 -0.07 -0.02 12 1 -0.17 0.11 -0.13 0.01 0.09 0.07 0.29 0.69 0.55 13 1 0.25 0.20 0.02 -0.05 0.06 -0.14 -0.07 0.09 -0.30 14 1 -0.07 -0.07 -0.12 0.79 -0.57 -0.05 -0.12 0.06 -0.00 15 1 0.35 0.44 -0.06 -0.00 0.00 0.01 -0.00 0.00 0.00 16 1 0.04 0.09 0.47 0.00 0.01 -0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 3039.6564 3070.0334 3085.8285 Red. masses -- 1.0363 1.0578 1.0558 Frc consts -- 5.6416 5.8740 5.9235 IR Inten -- 0.6923 4.4345 1.4250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.04 -0.04 -0.01 -0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.03 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.01 -0.03 5 6 0.05 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 6 1 -0.41 0.57 0.20 0.06 -0.08 -0.03 0.03 -0.04 -0.02 7 1 -0.15 -0.39 0.22 -0.03 -0.06 0.04 -0.00 -0.01 0.01 8 1 -0.02 -0.06 -0.47 -0.01 -0.01 -0.12 -0.00 -0.00 -0.04 9 1 -0.00 0.00 -0.01 0.04 0.06 0.75 0.01 0.02 0.19 10 1 -0.00 -0.00 0.00 0.19 0.47 -0.27 0.04 0.10 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.02 -0.05 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 14 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 15 1 0.00 -0.00 0.01 -0.00 0.01 -0.16 0.01 -0.01 0.66 16 1 0.01 0.01 -0.01 -0.08 -0.15 0.07 0.29 0.57 -0.29 37 38 39 A A A Frequencies -- 3110.7091 3118.7634 3126.2387 Red. masses -- 1.0983 1.1061 1.0939 Frc consts -- 6.2618 6.3391 6.2989 IR Inten -- 12.4686 0.3732 0.3721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.02 -0.04 0.06 0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 3 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.08 4 1 -0.01 0.02 -0.06 0.01 -0.02 0.07 0.12 -0.21 0.86 5 6 0.01 -0.08 -0.03 0.01 0.02 -0.06 0.00 -0.00 0.00 6 1 -0.37 0.50 0.18 -0.04 0.06 0.01 -0.02 0.02 0.01 7 1 0.19 0.45 -0.27 -0.13 -0.33 0.18 0.01 0.03 -0.02 8 1 0.03 0.04 0.46 0.04 0.06 0.51 0.00 -0.00 0.01 9 1 0.01 0.02 0.20 -0.03 -0.04 -0.40 0.00 0.01 0.07 10 1 0.01 0.03 -0.02 0.21 0.52 -0.27 -0.00 -0.01 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.06 13 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.08 0.11 -0.32 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 15 1 -0.00 0.00 0.01 0.00 -0.00 0.07 0.00 0.00 -0.14 16 1 0.00 0.01 -0.01 -0.02 -0.03 0.01 0.06 0.14 -0.07 40 41 42 A A A Frequencies -- 3140.1835 3150.9522 3167.8108 Red. masses -- 1.1079 1.1012 1.1118 Frc consts -- 6.4365 6.4416 6.5736 IR Inten -- 7.9963 5.5173 1.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.02 2 6 -0.00 -0.01 0.02 -0.00 -0.01 0.02 0.02 0.04 -0.08 3 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 0.01 -0.02 4 1 -0.01 0.01 -0.05 0.04 -0.08 0.31 0.04 -0.06 0.26 5 6 0.01 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 7 1 -0.18 -0.45 0.24 0.01 0.03 -0.01 -0.02 -0.05 0.03 8 1 0.04 0.07 0.51 -0.00 -0.00 -0.02 0.01 0.01 0.06 9 1 0.03 0.04 0.38 -0.00 -0.00 -0.02 0.00 0.01 0.12 10 1 -0.17 -0.41 0.21 0.01 0.02 -0.01 -0.05 -0.13 0.07 11 6 -0.00 0.00 -0.00 -0.03 0.01 -0.08 -0.00 0.00 -0.01 12 1 0.00 0.01 0.00 0.09 0.23 0.17 0.01 0.03 0.02 13 1 0.01 -0.01 0.03 0.19 -0.27 0.80 0.02 -0.04 0.11 14 1 0.00 -0.00 -0.00 0.07 -0.06 -0.02 0.01 -0.01 -0.00 15 1 -0.01 0.00 -0.14 0.00 0.00 -0.15 0.01 -0.00 0.68 16 1 0.06 0.10 -0.05 0.06 0.12 -0.05 -0.26 -0.52 0.25 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 133.944474 773.976380 811.817768 X 0.999959 0.009038 -0.000086 Y -0.009037 0.999732 -0.021303 Z -0.000107 0.021303 0.999773 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.64664 0.11191 0.10669 Rotational constants (GHZ): 13.47380 2.33178 2.22309 Zero-point vibrational energy 384620.5 (Joules/Mol) 91.92652 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.64 167.40 242.13 357.54 401.92 (Kelvin) 469.95 632.01 922.37 1070.45 1149.18 1303.67 1342.84 1361.15 1463.83 1477.60 1535.44 1694.55 1728.91 1798.67 1815.69 1867.79 1895.65 1928.77 2011.22 2031.29 2077.71 2123.43 2146.10 2152.57 2163.42 2236.09 4219.21 4367.86 4373.39 4417.09 4439.82 4475.62 4487.20 4497.96 4518.02 4533.52 4557.77 Zero-point correction= 0.146494 (Hartree/Particle) Thermal correction to Energy= 0.153782 Thermal correction to Enthalpy= 0.154726 Thermal correction to Gibbs Free Energy= 0.115499 Sum of electronic and zero-point Energies= -196.762305 Sum of electronic and thermal Energies= -196.755018 Sum of electronic and thermal Enthalpies= -196.754073 Sum of electronic and thermal Free Energies= -196.793301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.500 24.849 82.561 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.934 Vibrational 94.722 18.887 17.926 Vibration 1 0.595 1.980 5.123 Vibration 2 0.608 1.936 3.160 Vibration 3 0.625 1.881 2.455 Vibration 4 0.662 1.765 1.741 Vibration 5 0.680 1.712 1.538 Vibration 6 0.710 1.622 1.277 Vibration 7 0.799 1.385 0.829 Q Log10(Q) Ln(Q) Total Bot 0.748645D-53 -53.125724 -122.326500 Total V=0 0.180669D+15 14.256883 32.827687 Vib (Bot) 0.306016D-65 -65.514256 -150.852148 Vib (Bot) 1 0.482859D+01 0.683820 1.574554 Vib (Bot) 2 0.175784D+01 0.244979 0.564085 Vib (Bot) 3 0.119817D+01 0.078517 0.180792 Vib (Bot) 4 0.785939D+00 -0.104611 -0.240876 Vib (Bot) 5 0.688481D+00 -0.162108 -0.373268 Vib (Bot) 6 0.573224D+00 -0.241675 -0.556478 Vib (Bot) 7 0.393775D+00 -0.404752 -0.931975 Vib (V=0) 0.738502D+02 1.868351 4.302038 Vib (V=0) 1 0.535441D+01 0.728711 1.677920 Vib (V=0) 2 0.232757D+01 0.366902 0.844823 Vib (V=0) 3 0.179831D+01 0.254864 0.586846 Vib (V=0) 4 0.143150D+01 0.155793 0.358726 Vib (V=0) 5 0.135089D+01 0.130619 0.300760 Vib (V=0) 6 0.126065D+01 0.100594 0.231626 Vib (V=0) 7 0.113644D+01 0.055547 0.127903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.103849D+06 5.016401 11.550690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010698 0.000000568 -0.000001916 2 6 0.000001571 0.000001968 -0.000006874 3 6 0.000000202 -0.000004140 0.000013224 4 1 0.000001645 0.000000344 -0.000001392 5 6 0.000006228 -0.000000555 0.000002046 6 1 -0.000000164 -0.000001949 -0.000000974 7 1 -0.000001769 0.000000333 -0.000000835 8 1 0.000000812 0.000000728 0.000000109 9 1 0.000000248 -0.000000476 -0.000001286 10 1 0.000000380 -0.000001181 0.000001999 11 6 0.000002248 -0.000001173 -0.000010809 12 1 -0.000000716 -0.000001935 0.000001915 13 1 -0.000000031 0.000000786 0.000001162 14 1 -0.000001373 0.000002640 0.000003197 15 1 -0.000000049 0.000002117 0.000002035 16 1 0.000001468 0.000001926 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013224 RMS 0.000003532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011115 RMS 0.000002118 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 --- 0.00048 0.00192 0.00275 0.00933 0.02268 Eigenvalues --- 0.02702 0.03911 0.04009 0.04227 0.04375 Eigenvalues --- 0.04624 0.04781 0.04951 0.05094 0.05680 Eigenvalues --- 0.08229 0.09525 0.10988 0.11302 0.11980 Eigenvalues --- 0.12206 0.12295 0.13610 0.14468 0.15841 Eigenvalues --- 0.17857 0.18363 0.20877 0.28775 0.30712 Eigenvalues --- 0.32724 0.33430 0.33687 0.33988 0.34239 Eigenvalues --- 0.34395 0.34503 0.34547 0.34674 0.34812 Eigenvalues --- 0.35617 0.41265 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031556 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11283 0.00000 0.00000 -0.00004 -0.00004 3.11278 R2 2.89258 -0.00000 0.00000 -0.00004 -0.00004 2.89254 R3 2.05987 0.00000 0.00000 0.00001 0.00001 2.05988 R4 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R5 2.67536 0.00000 0.00000 0.00003 0.00003 2.67539 R6 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R7 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05617 R8 2.06076 0.00000 0.00000 0.00000 0.00000 2.06077 R9 2.73743 -0.00000 0.00000 -0.00001 -0.00001 2.73742 R10 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R11 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R12 2.05914 0.00000 0.00000 0.00000 0.00000 2.05915 R13 2.07163 -0.00000 0.00000 -0.00003 -0.00003 2.07160 R14 2.05566 0.00000 0.00000 0.00001 0.00001 2.05566 R15 2.09527 0.00000 0.00000 0.00003 0.00003 2.09530 A1 1.86828 0.00000 0.00000 0.00004 0.00004 1.86833 A2 1.92258 0.00000 0.00000 0.00003 0.00003 1.92261 A3 1.88929 -0.00000 0.00000 -0.00008 -0.00008 1.88921 A4 1.93269 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A5 1.94859 0.00000 0.00000 0.00003 0.00003 1.94862 A6 1.90181 0.00000 0.00000 -0.00002 -0.00002 1.90179 A7 1.70913 0.00001 0.00000 0.00015 0.00015 1.70928 A8 1.87133 -0.00000 0.00000 -0.00002 -0.00002 1.87131 A9 1.85201 -0.00000 0.00000 0.00001 0.00001 1.85202 A10 2.01528 -0.00000 0.00000 -0.00004 -0.00004 2.01524 A11 2.00028 -0.00000 0.00000 -0.00005 -0.00005 2.00022 A12 1.98105 0.00000 0.00000 -0.00002 -0.00002 1.98104 A13 2.04716 0.00000 0.00000 0.00003 0.00003 2.04719 A14 2.19853 -0.00000 0.00000 -0.00004 -0.00004 2.19849 A15 2.03565 -0.00000 0.00000 0.00001 0.00001 2.03566 A16 1.87364 0.00000 0.00000 0.00002 0.00002 1.87366 A17 1.95090 0.00000 0.00000 0.00003 0.00003 1.95093 A18 1.95038 -0.00000 0.00000 -0.00001 -0.00001 1.95037 A19 1.88938 -0.00000 0.00000 -0.00003 -0.00003 1.88935 A20 1.89151 0.00000 0.00000 0.00001 0.00001 1.89152 A21 1.90592 -0.00000 0.00000 -0.00001 -0.00001 1.90591 A22 1.95236 -0.00000 0.00000 0.00008 0.00008 1.95244 A23 2.00272 0.00000 0.00000 -0.00001 -0.00001 2.00272 A24 1.82407 0.00000 0.00000 -0.00008 -0.00008 1.82399 A25 1.96498 0.00000 0.00000 0.00007 0.00007 1.96505 A26 1.80127 0.00000 0.00000 0.00005 0.00005 1.80132 A27 1.90048 -0.00000 0.00000 -0.00013 -0.00013 1.90035 D1 3.03485 -0.00000 0.00000 -0.00028 -0.00028 3.03457 D2 -1.15665 0.00000 0.00000 -0.00026 -0.00026 -1.15691 D3 0.96588 -0.00000 0.00000 -0.00029 -0.00029 0.96559 D4 0.93235 -0.00000 0.00000 -0.00032 -0.00032 0.93203 D5 3.02404 0.00000 0.00000 -0.00030 -0.00030 3.02374 D6 -1.13662 -0.00000 0.00000 -0.00032 -0.00032 -1.13694 D7 -1.14545 0.00000 0.00000 -0.00026 -0.00026 -1.14571 D8 0.94624 0.00000 0.00000 -0.00024 -0.00024 0.94600 D9 3.06876 -0.00000 0.00000 -0.00026 -0.00026 3.06850 D10 3.10779 -0.00000 0.00000 0.00001 0.00001 3.10780 D11 -1.10598 -0.00000 0.00000 0.00000 0.00000 -1.10597 D12 1.03608 -0.00000 0.00000 0.00000 0.00000 1.03608 D13 -1.07935 0.00000 0.00000 0.00007 0.00007 -1.07928 D14 0.99006 0.00000 0.00000 0.00006 0.00006 0.99012 D15 3.13212 0.00000 0.00000 0.00006 0.00006 3.13218 D16 1.04312 0.00000 0.00000 0.00006 0.00006 1.04318 D17 3.11254 0.00000 0.00000 0.00005 0.00005 3.11259 D18 -1.02860 0.00000 0.00000 0.00005 0.00005 -1.02855 D19 -1.45699 -0.00000 0.00000 -0.00011 -0.00011 -1.45711 D20 1.61697 -0.00000 0.00000 -0.00013 -0.00013 1.61684 D21 2.84676 -0.00000 0.00000 -0.00017 -0.00017 2.84659 D22 -0.36246 -0.00000 0.00000 -0.00018 -0.00018 -0.36264 D23 0.49491 0.00000 0.00000 -0.00003 -0.00003 0.49488 D24 -2.71431 -0.00000 0.00000 -0.00005 -0.00005 -2.71436 D25 -2.32046 -0.00000 0.00000 -0.00058 -0.00058 -2.32104 D26 -0.05436 0.00000 0.00000 -0.00041 -0.00041 -0.05478 D27 2.02570 -0.00000 0.00000 -0.00063 -0.00063 2.02507 D28 0.75391 -0.00000 0.00000 -0.00060 -0.00060 0.75331 D29 3.02000 -0.00000 0.00000 -0.00043 -0.00043 3.01957 D30 -1.18312 -0.00000 0.00000 -0.00064 -0.00064 -1.18377 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.767148D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6472 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5307 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4157 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0881 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4486 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0448 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1555 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2482 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.7349 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.646 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9659 -DE/DX = 0.0 ! ! A7 A(1,2,3) 97.9257 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.2194 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.1123 -DE/DX = 0.0 ! ! A10 A(3,2,15) 115.4669 -DE/DX = 0.0 ! ! A11 A(3,2,16) 114.6075 -DE/DX = 0.0 ! ! A12 A(15,2,16) 113.506 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2938 -DE/DX = 0.0 ! ! A14 A(2,3,11) 125.9665 -DE/DX = 0.0 ! ! A15 A(4,3,11) 116.6343 -DE/DX = 0.0 ! ! A16 A(1,5,6) 107.3518 -DE/DX = 0.0 ! ! A17 A(1,5,7) 111.7786 -DE/DX = 0.0 ! ! A18 A(1,5,8) 111.7483 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.2534 -DE/DX = 0.0 ! ! A20 A(6,5,8) 108.3756 -DE/DX = 0.0 ! ! A21 A(7,5,8) 109.201 -DE/DX = 0.0 ! ! A22 A(3,11,12) 111.8621 -DE/DX = 0.0 ! ! A23 A(3,11,13) 114.7475 -DE/DX = 0.0 ! ! A24 A(3,11,14) 104.5117 -DE/DX = 0.0 ! ! A25 A(12,11,13) 112.5852 -DE/DX = 0.0 ! ! A26 A(12,11,14) 103.2051 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8893 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.8839 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -66.271 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 55.3407 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 53.4197 -DE/DX = 0.0 ! ! D5 D(9,1,2,15) 173.2648 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) -65.1235 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -65.6296 -DE/DX = 0.0 ! ! D8 D(10,1,2,15) 54.2155 -DE/DX = 0.0 ! ! D9 D(10,1,2,16) 175.8273 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 178.0634 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -63.3678 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 59.3628 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -61.8424 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 56.7265 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 179.457 -DE/DX = 0.0 ! ! D16 D(10,1,5,6) 59.7664 -DE/DX = 0.0 ! ! D17 D(10,1,5,7) 178.3353 -DE/DX = 0.0 ! ! D18 D(10,1,5,8) -58.9342 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -83.4796 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 92.6457 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 163.1072 -DE/DX = 0.0 ! ! D22 D(15,2,3,11) -20.7674 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 28.3562 -DE/DX = 0.0 ! ! D24 D(16,2,3,11) -155.5185 -DE/DX = 0.0 ! ! D25 D(2,3,11,12) -132.9523 -DE/DX = 0.0 ! ! D26 D(2,3,11,13) -3.1148 -DE/DX = 0.0 ! ! D27 D(2,3,11,14) 116.064 -DE/DX = 0.0 ! ! D28 D(4,3,11,12) 43.1957 -DE/DX = 0.0 ! ! D29 D(4,3,11,13) 173.0331 -DE/DX = 0.0 ! ! D30 D(4,3,11,14) -67.788 -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 0.115156D+01 0.292697D+01 0.976333D+01 x 0.937794D+00 0.238363D+01 0.795095D+01 y 0.724330D-02 0.184106D-01 0.614113D-01 z 0.668266D+00 0.169856D+01 0.566580D+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 0.619037D+02 0.917319D+01 0.102065D+02 aniso 0.387098D+02 0.573621D+01 0.638239D+01 xx 0.732535D+02 0.108551D+02 0.120779D+02 yx 0.711548D+01 0.105441D+01 0.117318D+01 yy 0.510160D+02 0.755979D+01 0.841140D+01 zx 0.174950D+02 0.259248D+01 0.288453D+01 zy 0.435807D+01 0.645799D+00 0.718549D+00 zz 0.614417D+02 0.910471D+01 0.101304D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00373622 -0.01416674 -0.00241090 6 -2.52793695 -0.02571818 1.80871950 6 -1.28622381 -0.02754850 4.17847087 1 -0.65812576 -1.84690835 4.91478798 6 -0.90574082 -0.30518811 -2.73282994 1 0.76248905 -0.23248580 -3.94891068 1 -1.84675909 -2.11129953 -3.03619514 1 -2.17547339 1.22045550 -3.28079454 1 1.25602939 -1.56455035 0.51831137 1 0.99160082 1.76786976 0.28257823 6 -0.63707642 2.18417089 5.65510063 1 1.31662754 2.10834401 6.33988288 1 -1.09146941 3.97898466 4.76185379 1 -1.76687248 1.99433345 7.40942830 1 -3.59628667 1.67515108 1.37200657 1 -3.53616055 -1.76297406 1.36906029 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115156D+01 0.292697D+01 0.976333D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115156D+01 0.292697D+01 0.976333D+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 0.619037D+02 0.917319D+01 0.102065D+02 aniso 0.387098D+02 0.573621D+01 0.638239D+01 xx 0.488794D+02 0.724318D+01 0.805912D+01 yx 0.574361D+00 0.851115D-01 0.946994D-01 yy 0.509164D+02 0.754503D+01 0.839498D+01 zx -0.151356D+00 -0.224287D-01 -0.249553D-01 zy 0.810387D+01 0.120087D+01 0.133615D+01 zz 0.859154D+02 0.127314D+02 0.141655D+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) 2-pentyl carbocation C1\\1,1\C,0.0001327365, -0.0075109599,-0.0023033104\C,0.0031679815,-0.0032527145,1.6449258275\ C,1.4057370529,0.0015366571,1.8375461833\H,1.9190603871,-0.959829517,1 .7990409989\C,-1.4553315702,-0.169037252,-0.4478815421\H,-1.4672032882 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A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 16 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.2 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 07:41:19 2025.