Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262082/Gau-140555.inp" -scrdir="/scratch/webmo-1704971/262082/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 140556. 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) ---------------------------------------------------------- 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=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ----------------------- C4H8 1-butene (EtOH) C1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.53384 B2 1.09195 B3 1.09619 B4 1.09515 B5 1.51273 B6 1.3385 B7 1.10171 B8 1.08548 B9 1.10573 B10 1.10316 B11 1.09519 A1 111.07121 A2 111.38642 A3 110.94713 A4 113.36017 A5 125.01667 A6 122.38438 A7 120.71296 A8 115.87436 A9 108.63836 A10 110.43607 D1 120.09815 D2 -119.89262 D3 179.28277 D4 167.08686 D5 -1.14395 D6 178.22469 D7 -14.67466 D8 58.38889 D9 -57.26022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.5127 estimate D2E/DX2 ! ! R3 R(1,11) 1.1032 estimate D2E/DX2 ! ! R4 R(1,12) 1.0952 estimate D2E/DX2 ! ! R5 R(2,3) 1.0919 estimate D2E/DX2 ! ! R6 R(2,4) 1.0962 estimate D2E/DX2 ! ! R7 R(2,5) 1.0952 estimate D2E/DX2 ! ! R8 R(6,7) 1.3385 estimate D2E/DX2 ! ! R9 R(6,10) 1.1057 estimate D2E/DX2 ! ! R10 R(7,8) 1.1017 estimate D2E/DX2 ! ! R11 R(7,9) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3602 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.6384 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.4361 estimate D2E/DX2 ! ! A4 A(6,1,11) 108.6581 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.6224 estimate D2E/DX2 ! ! A6 A(11,1,12) 105.8281 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0712 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3864 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.9471 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.7356 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.8053 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.7315 estimate D2E/DX2 ! ! A13 A(1,6,7) 125.0167 estimate D2E/DX2 ! ! A14 A(1,6,10) 115.8744 estimate D2E/DX2 ! ! A15 A(7,6,10) 119.0861 estimate D2E/DX2 ! ! A16 A(6,7,8) 122.3844 estimate D2E/DX2 ! ! A17 A(6,7,9) 120.713 estimate D2E/DX2 ! ! A18 A(8,7,9) 116.8998 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.2828 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.6191 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.3902 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 58.3889 estimate D2E/DX2 ! ! D5 D(11,1,2,4) 178.487 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -61.5037 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -57.2602 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 62.8379 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -177.1528 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 167.0869 estimate D2E/DX2 ! ! D11 D(2,1,6,10) -14.6747 estimate D2E/DX2 ! ! D12 D(11,1,6,7) -72.0304 estimate D2E/DX2 ! ! D13 D(11,1,6,10) 106.2081 estimate D2E/DX2 ! ! D14 D(12,1,6,7) 43.1848 estimate D2E/DX2 ! ! D15 D(12,1,6,10) -138.5768 estimate D2E/DX2 ! ! D16 D(1,6,7,8) -1.144 estimate D2E/DX2 ! ! D17 D(1,6,7,9) 178.2247 estimate D2E/DX2 ! ! D18 D(10,6,7,8) -179.3303 estimate D2E/DX2 ! ! D19 D(10,6,7,9) 0.0384 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= 58 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 1.533843 3 1 0 1.018934 0.000000 1.926429 4 1 0 -0.511866 0.883081 1.933574 5 1 0 -0.509727 -0.886706 1.925367 6 6 0 -1.388619 -0.017384 -0.599810 7 6 0 -1.673091 0.224049 -1.885254 8 1 0 -0.896289 0.479173 -2.623674 9 1 0 -2.694611 0.164930 -2.247570 10 1 0 -2.210000 -0.279720 0.092400 11 1 0 0.547896 -0.890205 -0.352562 12 1 0 0.555026 0.863223 -0.382398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533843 0.000000 3 H 2.179302 1.091948 0.000000 4 H 2.186446 1.096186 1.767267 0.000000 5 H 2.180163 1.095153 1.767216 1.769808 0.000000 6 C 1.512725 2.545789 3.489771 2.827998 2.811529 7 C 2.530536 3.813090 4.671844 4.045518 4.136185 8 H 2.813647 4.279941 4.959952 4.591234 4.765379 9 H 3.512791 4.646205 5.589266 4.770963 4.826289 10 H 2.229548 2.653320 3.723967 2.761465 2.572768 11 H 1.103156 2.156659 2.491615 3.081242 2.511482 12 H 1.095188 2.173750 2.508196 2.549976 3.085730 6 7 8 9 10 6 C 0.000000 7 C 1.338499 0.000000 8 H 2.141257 1.101714 0.000000 9 H 2.110442 1.085482 1.863911 0.000000 10 H 1.105732 2.110253 3.111079 2.430642 0.000000 11 H 2.138466 2.919501 3.019738 3.901053 2.859488 12 H 2.144876 2.762540 2.697616 3.811381 3.029377 11 12 11 H 0.000000 12 H 1.753696 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.505144 0.538051 0.079973 2 6 0 -1.837652 -0.205768 -0.074399 3 1 0 -2.680247 0.488179 -0.045720 4 1 0 -1.884486 -0.748770 -1.025493 5 1 0 -1.975561 -0.933501 0.732289 6 6 0 0.698486 -0.378124 0.064665 7 6 0 1.968476 0.024341 -0.064663 8 1 0 2.241617 1.084083 -0.191612 9 1 0 2.782802 -0.692894 -0.037877 10 1 0 0.487037 -1.454923 0.200442 11 1 0 -0.517413 1.088681 1.035803 12 1 0 -0.398749 1.298145 -0.701291 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7465116 3.9586351 3.6555697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.1261167488 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.505144 0.538051 0.079973 2 C 2 1.9255 1.100 -1.837652 -0.205768 -0.074399 3 H 3 1.4430 1.100 -2.680247 0.488179 -0.045720 4 H 4 1.4430 1.100 -1.884486 -0.748770 -1.025493 5 H 5 1.4430 1.100 -1.975561 -0.933501 0.732289 6 C 6 1.9255 1.100 0.698486 -0.378124 0.064665 7 C 7 1.9255 1.100 1.968476 0.024341 -0.064663 8 H 8 1.4430 1.100 2.241617 1.084083 -0.191612 9 H 9 1.4430 1.100 2.782802 -0.692894 -0.037877 10 H 10 1.4430 1.100 0.487037 -1.454923 0.200442 11 H 11 1.4430 1.100 -0.517413 1.088681 1.035803 12 H 12 1.4430 1.100 -0.398749 1.298145 -0.701291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.65D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3084588. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 800 92. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 899 844. Error on total polarization charges = 0.01343 SCF Done: E(RB3LYP) = -157.271564908 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0057 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17870 -10.17217 -10.16452 -10.15967 -0.80004 Alpha occ. eigenvalues -- -0.73085 -0.62619 -0.55564 -0.45890 -0.44542 Alpha occ. eigenvalues -- -0.44305 -0.38004 -0.36307 -0.35515 -0.33729 Alpha occ. eigenvalues -- -0.26164 Alpha virt. eigenvalues -- -0.00976 0.01186 0.02339 0.02977 0.04584 Alpha virt. eigenvalues -- 0.05290 0.06387 0.07600 0.07918 0.08850 Alpha virt. eigenvalues -- 0.09051 0.10174 0.12541 0.12852 0.14342 Alpha virt. eigenvalues -- 0.16287 0.17212 0.18318 0.18961 0.19848 Alpha virt. eigenvalues -- 0.20802 0.22522 0.23629 0.24474 0.25276 Alpha virt. eigenvalues -- 0.26980 0.30941 0.33719 0.39717 0.40596 Alpha virt. eigenvalues -- 0.42985 0.46091 0.47463 0.48715 0.51012 Alpha virt. eigenvalues -- 0.53256 0.55501 0.55912 0.57014 0.59096 Alpha virt. eigenvalues -- 0.59447 0.60868 0.62540 0.63898 0.64976 Alpha virt. eigenvalues -- 0.68427 0.69400 0.71552 0.73514 0.74413 Alpha virt. eigenvalues -- 0.74991 0.78735 0.81952 0.83786 0.87990 Alpha virt. eigenvalues -- 0.93292 0.94181 0.96959 1.02274 1.06521 Alpha virt. eigenvalues -- 1.09305 1.11109 1.17843 1.21066 1.21450 Alpha virt. eigenvalues -- 1.26303 1.28510 1.33390 1.34374 1.40907 Alpha virt. eigenvalues -- 1.45438 1.46639 1.48739 1.66906 1.71788 Alpha virt. eigenvalues -- 1.72895 1.75803 1.80189 1.83243 1.91128 Alpha virt. eigenvalues -- 1.95684 1.98240 2.10575 2.13075 2.14012 Alpha virt. eigenvalues -- 2.15952 2.26316 2.26563 2.29321 2.31521 Alpha virt. eigenvalues -- 2.34663 2.35872 2.43187 2.44772 2.47604 Alpha virt. eigenvalues -- 2.53232 2.61811 2.66017 2.69740 2.75078 Alpha virt. eigenvalues -- 2.78653 2.80075 2.80920 2.86385 2.93030 Alpha virt. eigenvalues -- 2.94416 3.05297 3.09288 3.13152 3.22482 Alpha virt. eigenvalues -- 3.23833 3.25807 3.27440 3.28717 3.39556 Alpha virt. eigenvalues -- 3.40192 3.42624 3.43103 3.48621 3.50899 Alpha virt. eigenvalues -- 3.55460 3.57644 3.59106 3.62906 3.66450 Alpha virt. eigenvalues -- 3.69770 3.71198 3.85154 3.88069 4.11970 Alpha virt. eigenvalues -- 4.20848 4.23403 4.24482 4.36990 4.52899 Alpha virt. eigenvalues -- 4.88222 23.75993 23.91998 24.01670 24.14945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021764 0.172670 -0.038075 -0.052880 -0.043316 0.273656 2 C 0.172670 5.136984 0.399696 0.434651 0.425420 0.016559 3 H -0.038075 0.399696 0.566847 -0.028258 -0.028323 0.017191 4 H -0.052880 0.434651 -0.028258 0.568322 -0.035583 -0.006539 5 H -0.043316 0.425420 -0.028323 -0.035583 0.568929 -0.014942 6 C 0.273656 0.016559 0.017191 -0.006539 -0.014942 4.850042 7 C 0.018064 -0.031654 0.000673 -0.003972 0.003210 0.550998 8 H -0.004163 0.000979 -0.000016 0.000025 0.000017 -0.052710 9 H 0.008190 -0.000218 0.000017 -0.000032 -0.000012 -0.026716 10 H -0.055067 -0.005043 -0.000212 0.001214 0.003048 0.404232 11 H 0.430412 -0.039530 -0.004688 0.007928 -0.008101 -0.044823 12 H 0.441308 -0.040371 -0.005090 -0.006648 0.007509 -0.065288 7 8 9 10 11 12 1 C 0.018064 -0.004163 0.008190 -0.055067 0.430412 0.441308 2 C -0.031654 0.000979 -0.000218 -0.005043 -0.039530 -0.040371 3 H 0.000673 -0.000016 0.000017 -0.000212 -0.004688 -0.005090 4 H -0.003972 0.000025 -0.000032 0.001214 0.007928 -0.006648 5 H 0.003210 0.000017 -0.000012 0.003048 -0.008101 0.007509 6 C 0.550998 -0.052710 -0.026716 0.404232 -0.044823 -0.065288 7 C 5.057225 0.416495 0.396042 -0.027687 -0.020660 0.000710 8 H 0.416495 0.563471 -0.038240 0.006978 0.000830 0.002396 9 H 0.396042 -0.038240 0.566312 -0.010184 -0.000293 -0.000122 10 H -0.027687 0.006978 -0.010184 0.580172 0.002948 0.005252 11 H -0.020660 0.000830 -0.000293 0.002948 0.596204 -0.041695 12 H 0.000710 0.002396 -0.000122 0.005252 -0.041695 0.587398 Mulliken charges: 1 1 C -0.172563 2 C -0.470144 3 H 0.120237 4 H 0.121772 5 H 0.122144 6 C 0.098341 7 C -0.359444 8 H 0.103938 9 H 0.105256 10 H 0.094351 11 H 0.121469 12 H 0.114642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063548 2 C -0.105990 6 C 0.192692 7 C -0.150249 Electronic spatial extent (au): = 384.0817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= 0.1814 Z= 0.1060 Tot= 0.5724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9667 YY= -25.9039 ZZ= -28.7530 XY= -0.0703 XZ= -0.2228 YZ= -0.4117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2412 YY= 1.3040 ZZ= -1.5452 XY= -0.0703 XZ= -0.2228 YZ= -0.4117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1148 YYY= 0.0715 ZZZ= 0.3868 XYY= 0.9529 XXY= 0.8578 XXZ= -0.3017 XZZ= -4.0429 YZZ= 0.7664 YYZ= 0.1799 XYZ= -0.4412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.3527 YYYY= -82.1723 ZZZZ= -50.2291 XXXY= -6.4916 XXXZ= -1.8018 YYYX= 0.1957 YYYZ= -1.7343 ZZZX= 0.2702 ZZZY= 0.2349 XXYY= -79.2015 XXZZ= -84.1720 YYZZ= -21.5910 XXYZ= -1.1377 YYXZ= -0.5002 ZZXY= 1.3740 N-N= 1.161261167488D+02 E-N=-5.959485681170D+02 KE= 1.563813527211D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794301 -0.004269053 0.000154510 2 6 -0.000929201 0.001778409 -0.000490556 3 1 0.000010486 -0.000067717 -0.000089867 4 1 0.000690791 -0.001433412 -0.000891288 5 1 0.000511309 0.001104838 -0.000589159 6 6 -0.005136046 -0.001039413 -0.003464448 7 6 0.004543680 0.000186955 0.003907958 8 1 -0.006731620 -0.001990306 0.007681567 9 1 0.001328179 0.000480768 -0.000482300 10 1 0.007304698 0.002505058 -0.007766895 11 1 -0.002012864 0.003368965 0.001451912 12 1 -0.000373712 -0.000625093 0.000578566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007766895 RMS 0.003129484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010882765 RMS 0.002858960 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.00598 0.01553 0.02902 0.02903 Eigenvalues --- 0.03941 0.05354 0.05446 0.05487 0.09512 Eigenvalues --- 0.12941 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21925 0.22001 0.29071 Eigenvalues --- 0.31078 0.33056 0.33335 0.33493 0.34107 Eigenvalues --- 0.34220 0.34224 0.34588 0.35340 0.57543 RFO step: Lambda=-1.43766771D-03 EMin= 3.18265879D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05049986 RMS(Int)= 0.00106618 Iteration 2 RMS(Cart)= 0.00160631 RMS(Int)= 0.00004190 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89854 -0.00206 0.00000 -0.00705 -0.00705 2.89149 R2 2.85864 -0.00115 0.00000 -0.00370 -0.00370 2.85494 R3 2.08466 -0.00418 0.00000 -0.01249 -0.01249 2.07217 R4 2.06960 -0.00088 0.00000 -0.00257 -0.00257 2.06703 R5 2.06348 -0.00002 0.00000 -0.00006 -0.00006 2.06342 R6 2.07149 -0.00180 0.00000 -0.00526 -0.00526 2.06623 R7 2.06954 -0.00134 0.00000 -0.00391 -0.00391 2.06563 R8 2.52940 -0.01072 0.00000 -0.01859 -0.01859 2.51081 R9 2.08953 -0.01088 0.00000 -0.03278 -0.03278 2.05675 R10 2.08194 -0.01036 0.00000 -0.03079 -0.03079 2.05115 R11 2.05126 -0.00112 0.00000 -0.00314 -0.00314 2.04812 A1 1.97851 0.00019 0.00000 0.00075 0.00070 1.97921 A2 1.89610 0.00049 0.00000 0.00807 0.00805 1.90415 A3 1.92747 -0.00089 0.00000 -0.01129 -0.01130 1.91617 A4 1.89644 -0.00000 0.00000 0.00567 0.00563 1.90207 A5 1.91327 0.00014 0.00000 -0.00340 -0.00344 1.90983 A6 1.84705 0.00008 0.00000 0.00065 0.00068 1.84773 A7 1.93856 -0.00000 0.00000 0.00048 0.00048 1.93904 A8 1.94406 -0.00033 0.00000 -0.00228 -0.00228 1.94178 A9 1.93639 -0.00011 0.00000 -0.00095 -0.00095 1.93544 A10 1.88034 0.00023 0.00000 0.00188 0.00188 1.88222 A11 1.88156 0.00011 0.00000 0.00113 0.00113 1.88269 A12 1.88027 0.00013 0.00000 -0.00010 -0.00010 1.88017 A13 2.18195 0.00185 0.00000 0.00849 0.00839 2.19034 A14 2.02239 0.00034 0.00000 0.00387 0.00377 2.02615 A15 2.07845 -0.00218 0.00000 -0.01165 -0.01176 2.06669 A16 2.13601 -0.00191 0.00000 -0.01179 -0.01184 2.12417 A17 2.10684 0.00196 0.00000 0.01217 0.01212 2.11896 A18 2.04029 -0.00004 0.00000 -0.00020 -0.00025 2.04003 D1 3.12907 0.00026 0.00000 0.00610 0.00610 3.13517 D2 -1.05800 0.00033 0.00000 0.00728 0.00727 -1.05073 D3 1.03655 0.00020 0.00000 0.00499 0.00499 1.04154 D4 1.01908 -0.00021 0.00000 -0.00727 -0.00728 1.01180 D5 3.11519 -0.00014 0.00000 -0.00609 -0.00611 3.10908 D6 -1.07344 -0.00027 0.00000 -0.00838 -0.00839 -1.08184 D7 -0.99938 -0.00009 0.00000 -0.00644 -0.00642 -1.00580 D8 1.09673 -0.00003 0.00000 -0.00527 -0.00525 1.09148 D9 -3.09190 -0.00015 0.00000 -0.00756 -0.00754 -3.09944 D10 2.91622 -0.00138 0.00000 -0.10511 -0.10516 2.81106 D11 -0.25612 -0.00093 0.00000 -0.07778 -0.07774 -0.33386 D12 -1.25717 -0.00063 0.00000 -0.09038 -0.09042 -1.34759 D13 1.85368 -0.00018 0.00000 -0.06306 -0.06300 1.79068 D14 0.75372 -0.00046 0.00000 -0.08832 -0.08837 0.66535 D15 -2.41862 -0.00001 0.00000 -0.06099 -0.06095 -2.47957 D16 -0.01997 -0.00017 0.00000 0.00030 0.00023 -0.01974 D17 3.11061 0.00042 0.00000 0.01971 0.01964 3.13024 D18 -3.12990 -0.00068 0.00000 -0.02810 -0.02803 3.12525 D19 0.00067 -0.00009 0.00000 -0.00869 -0.00862 -0.00795 Item Value Threshold Converged? Maximum Force 0.010883 0.000450 NO RMS Force 0.002859 0.000300 NO Maximum Displacement 0.157037 0.001800 NO RMS Displacement 0.050467 0.001200 NO Predicted change in Energy=-7.519684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003622 -0.036966 -0.003006 2 6 0 -0.003818 0.018181 1.526092 3 1 0 1.012962 0.027722 1.924017 4 1 0 -0.513632 0.915233 1.887913 5 1 0 -0.519809 -0.849658 1.944952 6 6 0 -1.379956 -0.061191 -0.609265 7 6 0 -1.676194 0.244200 -1.867963 8 1 0 -0.914059 0.562273 -2.572322 9 1 0 -2.694117 0.194136 -2.236730 10 1 0 -2.188657 -0.359112 0.055438 11 1 0 0.550737 -0.930273 -0.327167 12 1 0 0.560573 0.815896 -0.401613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530110 0.000000 3 H 2.176320 1.091914 0.000000 4 H 2.179406 1.093402 1.766201 0.000000 5 H 2.174624 1.093085 1.766244 1.765823 0.000000 6 C 1.510770 2.541614 3.485897 2.817768 2.808124 7 C 2.525649 3.790454 4.653766 3.988539 4.131837 8 H 2.793315 4.233388 4.920998 4.492061 4.749184 9 H 3.510090 4.628985 5.575119 4.720930 4.827380 10 H 2.216592 2.660582 3.727143 2.790633 2.568259 11 H 1.096546 2.154453 2.489827 3.073329 2.512985 12 H 1.093826 2.161234 2.496884 2.530951 3.073705 6 7 8 9 10 6 C 0.000000 7 C 1.328662 0.000000 8 H 2.111720 1.085422 0.000000 9 H 2.107334 1.083819 1.848446 0.000000 10 H 1.088385 2.079922 3.062462 2.411557 0.000000 11 H 2.135991 2.951722 3.068231 3.929352 2.824339 12 H 2.139639 2.734986 2.636445 3.787777 3.024534 11 12 11 H 0.000000 12 H 1.747783 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.508497 0.535585 0.112743 2 6 0 -1.826571 -0.210875 -0.103397 3 1 0 -2.675227 0.475871 -0.082413 4 1 0 -1.836606 -0.726521 -1.067521 5 1 0 -1.982411 -0.960608 0.676634 6 6 0 0.701805 -0.368562 0.102158 7 6 0 1.956562 0.024178 -0.089376 8 1 0 2.206681 1.063674 -0.276542 9 1 0 2.778238 -0.682401 -0.073314 10 1 0 0.510282 -1.426704 0.270197 11 1 0 -0.549385 1.065556 1.071842 12 1 0 -0.391369 1.309174 -0.651650 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5647795 3.9869410 3.6958101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.5984455373 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.508497 0.535585 0.112743 2 C 2 1.9255 1.100 -1.826571 -0.210875 -0.103397 3 H 3 1.4430 1.100 -2.675227 0.475871 -0.082413 4 H 4 1.4430 1.100 -1.836606 -0.726521 -1.067521 5 H 5 1.4430 1.100 -1.982411 -0.960608 0.676634 6 C 6 1.9255 1.100 0.701805 -0.368562 0.102158 7 C 7 1.9255 1.100 1.956562 0.024178 -0.089376 8 H 8 1.4430 1.100 2.206681 1.063674 -0.276542 9 H 9 1.4430 1.100 2.778238 -0.682401 -0.073314 10 H 10 1.4430 1.100 0.510282 -1.426704 0.270197 11 H 11 1.4430 1.100 -0.549385 1.065556 1.071842 12 H 12 1.4430 1.100 -0.391369 1.309174 -0.651650 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.09D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.003889 0.001021 -0.001764 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3066363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 841 366. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 793. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 818 616. Error on total polarization charges = 0.01331 SCF Done: E(RB3LYP) = -157.272432428 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217900 -0.000019798 -0.000555316 2 6 -0.000333899 0.000412729 0.000134820 3 1 0.000016229 -0.000056642 -0.000022193 4 1 0.000037312 -0.000058874 -0.000089456 5 1 0.000006935 0.000006757 0.000268253 6 6 0.000614502 0.000291529 0.000962207 7 6 -0.000464232 0.001307897 -0.000083179 8 1 0.000177419 0.000058664 -0.000415524 9 1 0.000103117 -0.000177357 -0.000190467 10 1 0.000145244 -0.001330354 0.000057897 11 1 -0.000339618 -0.000224408 0.000644226 12 1 0.000254892 -0.000210143 -0.000711268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330354 RMS 0.000451621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967173 RMS 0.000341293 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.68D-04 DEPred=-7.52D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4218D-01 Trust test= 1.15D+00 RLast= 2.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00392 0.01579 0.02899 0.02932 Eigenvalues --- 0.03972 0.05354 0.05460 0.05495 0.09515 Eigenvalues --- 0.12964 0.15931 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16289 0.21912 0.22089 0.29141 Eigenvalues --- 0.30948 0.33243 0.33322 0.34096 0.34187 Eigenvalues --- 0.34221 0.34588 0.35328 0.37739 0.61904 RFO step: Lambda=-5.50780399D-04 EMin= 3.18010689D-03 Quartic linear search produced a step of 0.23035. Iteration 1 RMS(Cart)= 0.07874530 RMS(Int)= 0.00262597 Iteration 2 RMS(Cart)= 0.00360262 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00001060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89149 0.00030 -0.00162 0.00043 -0.00119 2.89030 R2 2.85494 -0.00066 -0.00085 -0.00299 -0.00384 2.85110 R3 2.07217 -0.00018 -0.00288 -0.00209 -0.00497 2.06720 R4 2.06703 0.00022 -0.00059 0.00049 -0.00011 2.06693 R5 2.06342 0.00001 -0.00001 0.00001 -0.00000 2.06342 R6 2.06623 -0.00009 -0.00121 -0.00094 -0.00216 2.06407 R7 2.06563 0.00009 -0.00090 -0.00013 -0.00103 2.06460 R8 2.51081 0.00097 -0.00428 -0.00017 -0.00445 2.50636 R9 2.05675 0.00029 -0.00755 -0.00276 -0.01031 2.04644 R10 2.05115 0.00041 -0.00709 -0.00212 -0.00921 2.04194 R11 2.04812 -0.00002 -0.00072 -0.00045 -0.00117 2.04695 A1 1.97921 -0.00030 0.00016 -0.00186 -0.00172 1.97749 A2 1.90415 0.00005 0.00185 0.00107 0.00293 1.90707 A3 1.91617 0.00019 -0.00260 0.00024 -0.00237 1.91380 A4 1.90207 0.00011 0.00130 0.00089 0.00217 1.90424 A5 1.90983 -0.00000 -0.00079 -0.00099 -0.00180 1.90803 A6 1.84773 -0.00002 0.00016 0.00085 0.00102 1.84876 A7 1.93904 -0.00009 0.00011 -0.00084 -0.00073 1.93831 A8 1.94178 -0.00014 -0.00053 -0.00146 -0.00199 1.93979 A9 1.93544 0.00040 -0.00022 0.00318 0.00296 1.93840 A10 1.88222 0.00007 0.00043 0.00014 0.00057 1.88279 A11 1.88269 -0.00014 0.00026 -0.00068 -0.00042 1.88227 A12 1.88017 -0.00010 -0.00002 -0.00037 -0.00039 1.87977 A13 2.19034 -0.00005 0.00193 0.00068 0.00259 2.19293 A14 2.02615 -0.00028 0.00087 -0.00172 -0.00088 2.02528 A15 2.06669 0.00033 -0.00271 0.00101 -0.00172 2.06497 A16 2.12417 0.00014 -0.00273 -0.00029 -0.00304 2.12113 A17 2.11896 0.00009 0.00279 0.00205 0.00482 2.12378 A18 2.04003 -0.00022 -0.00006 -0.00169 -0.00176 2.03827 D1 3.13517 0.00004 0.00140 -0.00176 -0.00035 3.13482 D2 -1.05073 -0.00003 0.00168 -0.00314 -0.00146 -1.05219 D3 1.04154 0.00001 0.00115 -0.00246 -0.00131 1.04023 D4 1.01180 0.00006 -0.00168 -0.00241 -0.00410 1.00770 D5 3.10908 -0.00000 -0.00141 -0.00379 -0.00520 3.10387 D6 -1.08184 0.00004 -0.00193 -0.00311 -0.00505 -1.08689 D7 -1.00580 -0.00004 -0.00148 -0.00418 -0.00565 -1.01145 D8 1.09148 -0.00011 -0.00121 -0.00556 -0.00676 1.08472 D9 -3.09944 -0.00007 -0.00174 -0.00488 -0.00661 -3.10604 D10 2.81106 -0.00060 -0.02422 -0.12674 -0.15098 2.66008 D11 -0.33386 -0.00075 -0.01791 -0.13594 -0.15384 -0.48770 D12 -1.34759 -0.00066 -0.02083 -0.12598 -0.14682 -1.49440 D13 1.79068 -0.00081 -0.01451 -0.13518 -0.14968 1.64100 D14 0.66535 -0.00063 -0.02036 -0.12501 -0.14538 0.51997 D15 -2.47957 -0.00078 -0.01404 -0.13421 -0.14824 -2.62781 D16 -0.01974 -0.00000 0.00005 -0.00301 -0.00298 -0.02272 D17 3.13024 -0.00028 0.00452 -0.01257 -0.00807 3.12218 D18 3.12525 0.00015 -0.00646 0.00638 -0.00006 3.12519 D19 -0.00795 -0.00013 -0.00199 -0.00317 -0.00515 -0.01310 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.277328 0.001800 NO RMS Displacement 0.078770 0.001200 NO Predicted change in Energy=-3.572419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008316 -0.083113 -0.006878 2 6 0 -0.009140 0.047250 1.516937 3 1 0 1.005067 0.059161 1.921310 4 1 0 -0.504869 0.969567 1.827770 5 1 0 -0.542987 -0.787958 1.976370 6 6 0 -1.370295 -0.114059 -0.619057 7 6 0 -1.681054 0.287162 -1.844432 8 1 0 -0.936483 0.700384 -2.509601 9 1 0 -2.692639 0.219583 -2.225808 10 1 0 -2.160681 -0.505868 0.009040 11 1 0 0.544131 -0.995363 -0.285004 12 1 0 0.578286 0.743696 -0.440300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529481 0.000000 3 H 2.175239 1.091913 0.000000 4 H 2.176563 1.092261 1.765644 0.000000 5 H 2.175779 1.092540 1.765535 1.764208 0.000000 6 C 1.508737 2.537958 3.482214 2.812502 2.806211 7 C 2.523426 3.761869 4.631203 3.915885 4.129117 8 H 2.787496 4.183247 4.879934 4.367097 4.742778 9 H 3.508622 4.608580 5.558539 4.666938 4.826432 10 H 2.209870 2.684925 3.741390 2.868170 2.562596 11 H 1.093916 2.154099 2.488434 3.070043 2.517669 12 H 1.093770 2.158908 2.495583 2.523566 3.073030 6 7 8 9 10 6 C 0.000000 7 C 1.326308 0.000000 8 H 2.103727 1.080550 0.000000 9 H 2.107501 1.083198 1.842767 0.000000 10 H 1.082927 2.072269 3.049141 2.409109 0.000000 11 H 2.133850 3.004685 3.164903 3.964782 2.764431 12 H 2.136507 2.699005 2.564841 3.763201 3.043889 11 12 11 H 0.000000 12 H 1.746313 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.512732 0.530713 0.162961 2 6 0 -1.812042 -0.213913 -0.147902 3 1 0 -2.668304 0.463113 -0.120945 4 1 0 -1.776812 -0.670615 -1.139474 5 1 0 -1.991719 -1.010080 0.578375 6 6 0 0.704282 -0.360887 0.148317 7 6 0 1.942162 0.025436 -0.130071 8 1 0 2.168628 1.047836 -0.396530 9 1 0 2.773906 -0.668008 -0.104455 10 1 0 0.534056 -1.401733 0.394069 11 1 0 -0.595670 1.007253 1.144126 12 1 0 -0.374108 1.344130 -0.555001 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7109816 4.0111220 3.7453361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7957366713 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.512732 0.530713 0.162961 2 C 2 1.9255 1.100 -1.812042 -0.213913 -0.147902 3 H 3 1.4430 1.100 -2.668304 0.463113 -0.120945 4 H 4 1.4430 1.100 -1.776812 -0.670615 -1.139474 5 H 5 1.4430 1.100 -1.991719 -1.010080 0.578375 6 C 6 1.9255 1.100 0.704282 -0.360887 0.148317 7 C 7 1.9255 1.100 1.942162 0.025436 -0.130071 8 H 8 1.4430 1.100 2.168628 1.047836 -0.396530 9 H 9 1.4430 1.100 2.773906 -0.668008 -0.104455 10 H 10 1.4430 1.100 0.534056 -1.401733 0.394069 11 H 11 1.4430 1.100 -0.595670 1.007253 1.144126 12 H 12 1.4430 1.100 -0.374108 1.344130 -0.555001 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 4.00D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011027 0.001480 -0.001926 Ang= -1.29 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3054243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 764 712. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 869 838. Error on total polarization charges = 0.01325 SCF Done: E(RB3LYP) = -157.273059490 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048327 0.002514035 -0.000921483 2 6 0.000110615 0.000092347 0.000506407 3 1 0.000063532 -0.000050494 0.000035290 4 1 -0.000219327 0.000508834 0.000210058 5 1 -0.000170002 -0.000347124 0.000268585 6 6 0.003032168 0.000083301 0.001381147 7 6 -0.001954893 0.001138098 -0.000857554 8 1 0.002393397 0.001458889 -0.002545187 9 1 -0.000477480 -0.000163300 0.000055180 10 1 -0.002300768 -0.002902395 0.002380027 11 1 0.000191443 -0.001974237 0.000477830 12 1 0.000379643 -0.000357953 -0.000990299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032168 RMS 0.001348630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109608 RMS 0.001096831 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.27D-04 DEPred=-3.57D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0989D+00 Trust test= 1.76D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00318 0.01587 0.02903 0.02988 Eigenvalues --- 0.04218 0.05361 0.05476 0.05489 0.09500 Eigenvalues --- 0.12954 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16100 0.16476 0.21978 0.22167 0.29135 Eigenvalues --- 0.30900 0.33242 0.33444 0.34096 0.34221 Eigenvalues --- 0.34243 0.34589 0.35328 0.51787 2.23747 RFO step: Lambda=-1.68728266D-03 EMin= 4.79289088D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10618697 RMS(Int)= 0.07022217 Iteration 2 RMS(Cart)= 0.10362967 RMS(Int)= 0.00451539 Iteration 3 RMS(Cart)= 0.00613090 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00001348 RMS(Int)= 0.00001096 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89030 0.00104 0.00000 -0.00116 -0.00116 2.88914 R2 2.85110 -0.00079 0.00000 -0.01241 -0.01241 2.83869 R3 2.06720 0.00162 0.00000 -0.01080 -0.01080 2.05640 R4 2.06693 0.00032 0.00000 0.00020 0.00020 2.06713 R5 2.06342 0.00007 0.00000 0.00014 0.00014 2.06356 R6 2.06407 0.00059 0.00000 -0.00494 -0.00494 2.05913 R7 2.06460 0.00046 0.00000 -0.00209 -0.00209 2.06252 R8 2.50636 0.00384 0.00000 -0.00855 -0.00855 2.49781 R9 2.04644 0.00411 0.00000 -0.02122 -0.02122 2.02522 R10 2.04194 0.00377 0.00000 -0.01893 -0.01893 2.02301 R11 2.04695 0.00044 0.00000 -0.00250 -0.00250 2.04445 A1 1.97749 -0.00013 0.00000 -0.00525 -0.00527 1.97222 A2 1.90707 -0.00020 0.00000 0.00549 0.00549 1.91257 A3 1.91380 0.00040 0.00000 -0.00313 -0.00316 1.91063 A4 1.90424 -0.00008 0.00000 0.00324 0.00325 1.90750 A5 1.90803 -0.00004 0.00000 -0.00362 -0.00366 1.90438 A6 1.84876 0.00007 0.00000 0.00395 0.00395 1.85271 A7 1.93831 -0.00004 0.00000 -0.00225 -0.00226 1.93605 A8 1.93979 0.00006 0.00000 -0.00508 -0.00508 1.93471 A9 1.93840 0.00010 0.00000 0.00832 0.00833 1.94673 A10 1.88279 -0.00002 0.00000 0.00152 0.00151 1.88430 A11 1.88227 -0.00007 0.00000 -0.00161 -0.00161 1.88066 A12 1.87977 -0.00004 0.00000 -0.00096 -0.00095 1.87883 A13 2.19293 -0.00061 0.00000 0.00556 0.00555 2.19847 A14 2.02528 -0.00038 0.00000 -0.00418 -0.00419 2.02109 A15 2.06497 0.00100 0.00000 -0.00142 -0.00143 2.06353 A16 2.12113 0.00059 0.00000 -0.00639 -0.00641 2.11472 A17 2.12378 -0.00056 0.00000 0.01131 0.01129 2.13507 A18 2.03827 -0.00003 0.00000 -0.00489 -0.00491 2.03336 D1 3.13482 -0.00019 0.00000 -0.00228 -0.00229 3.13253 D2 -1.05219 -0.00020 0.00000 -0.00526 -0.00526 -1.05745 D3 1.04023 -0.00014 0.00000 -0.00430 -0.00431 1.03592 D4 1.00770 0.00016 0.00000 -0.00685 -0.00685 1.00085 D5 3.10387 0.00014 0.00000 -0.00983 -0.00982 3.09405 D6 -1.08689 0.00020 0.00000 -0.00887 -0.00887 -1.09576 D7 -1.01145 -0.00004 0.00000 -0.01293 -0.01292 -1.02438 D8 1.08472 -0.00005 0.00000 -0.01591 -0.01590 1.06882 D9 -3.10604 0.00001 0.00000 -0.01495 -0.01494 -3.12099 D10 2.66008 -0.00048 0.00000 -0.39908 -0.39907 2.26101 D11 -0.48770 -0.00058 0.00000 -0.40769 -0.40768 -0.89537 D12 -1.49440 -0.00089 0.00000 -0.39325 -0.39325 -1.88765 D13 1.64100 -0.00099 0.00000 -0.40186 -0.40186 1.23914 D14 0.51997 -0.00088 0.00000 -0.38874 -0.38875 0.13122 D15 -2.62781 -0.00097 0.00000 -0.39735 -0.39736 -3.02517 D16 -0.02272 -0.00003 0.00000 -0.00892 -0.00893 -0.03164 D17 3.12218 -0.00008 0.00000 -0.02163 -0.02163 3.10054 D18 3.12519 0.00007 0.00000 -0.00013 -0.00012 3.12507 D19 -0.01310 0.00002 0.00000 -0.01283 -0.01283 -0.02593 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.675100 0.001800 NO RMS Displacement 0.209093 0.001200 NO Predicted change in Energy=-1.648394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023563 -0.199043 -0.015774 2 6 0 -0.027479 0.124182 1.477662 3 1 0 0.976076 0.139891 1.907854 4 1 0 -0.481423 1.100015 1.647990 5 1 0 -0.613812 -0.614060 2.027614 6 6 0 -1.335891 -0.244860 -0.653185 7 6 0 -1.698313 0.388802 -1.755112 8 1 0 -1.016834 1.030208 -2.274942 9 1 0 -2.685912 0.284474 -2.184320 10 1 0 -2.060646 -0.863115 -0.162238 11 1 0 0.523141 -1.154149 -0.165355 12 1 0 0.635182 0.548096 -0.529848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528866 0.000000 3 H 2.173132 1.091988 0.000000 4 H 2.170408 1.089645 1.764560 0.000000 5 H 2.180349 1.091436 1.763669 1.760594 0.000000 6 C 1.502168 2.527577 3.471621 2.798966 2.800784 7 C 2.517084 3.648634 4.542206 3.683442 4.060897 8 H 2.774404 3.985190 4.718065 3.959916 4.623638 9 H 3.503946 4.528031 5.493355 4.495717 4.779262 10 H 2.192344 2.792453 3.809591 3.102378 2.636439 11 H 1.088201 2.153327 2.485535 3.062454 2.528531 12 H 1.093876 2.156136 2.495042 2.508864 3.074281 6 7 8 9 10 6 C 0.000000 7 C 1.321786 0.000000 8 H 2.087508 1.070532 0.000000 9 H 2.108821 1.081876 1.830343 0.000000 10 H 1.071699 2.058113 3.022869 2.407641 0.000000 11 H 2.126214 3.137337 3.404893 4.055105 2.600128 12 H 2.128173 2.640425 2.450905 3.719736 3.064986 11 12 11 H 0.000000 12 H 1.744433 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.530344 0.513894 0.280026 2 6 0 -1.754887 -0.228912 -0.254917 3 1 0 -2.641367 0.408021 -0.224826 4 1 0 -1.599381 -0.539818 -1.287623 5 1 0 -1.968306 -1.124252 0.331643 6 6 0 0.715454 -0.325402 0.271151 7 6 0 1.884757 0.026280 -0.234981 8 1 0 2.016668 0.971269 -0.720403 9 1 0 2.756213 -0.612138 -0.176298 10 1 0 0.632162 -1.288745 0.733286 11 1 0 -0.725838 0.856444 1.294236 12 1 0 -0.360030 1.414059 -0.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 24.5937874 4.0999035 3.9473649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3446011447 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.530344 0.513894 0.280026 2 C 2 1.9255 1.100 -1.754887 -0.228912 -0.254917 3 H 3 1.4430 1.100 -2.641367 0.408021 -0.224826 4 H 4 1.4430 1.100 -1.599381 -0.539818 -1.287623 5 H 5 1.4430 1.100 -1.968306 -1.124252 0.331643 6 C 6 1.9255 1.100 0.715454 -0.325402 0.271151 7 C 7 1.9255 1.100 1.884757 0.026280 -0.234981 8 H 8 1.4430 1.100 2.016668 0.971269 -0.720403 9 H 9 1.4430 1.100 2.756213 -0.612138 -0.176298 10 H 10 1.4430 1.100 0.632162 -1.288745 0.733286 11 H 11 1.4430 1.100 -0.725838 0.856444 1.294236 12 H 12 1.4430 1.100 -0.360030 1.414059 -0.317687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 6.58D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999796 -0.018254 0.003207 -0.007967 Ang= -2.31 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3090675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 899 337. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 938 309. Error on total polarization charges = 0.01318 SCF Done: E(RB3LYP) = -157.274124617 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001927441 0.007728513 -0.002352830 2 6 0.001231718 -0.000720799 0.001857553 3 1 0.000220488 -0.000066011 0.000192272 4 1 -0.000702462 0.001890035 0.000476291 5 1 -0.000662676 -0.001086778 0.000271725 6 6 0.007552228 -0.000696530 0.001545085 7 6 -0.005016747 0.000165492 -0.002558705 8 1 0.006875460 0.006257378 -0.005960912 9 1 -0.001962722 -0.000071251 0.000914916 10 1 -0.007366454 -0.008015925 0.005965551 11 1 0.001291811 -0.005311822 0.000345695 12 1 0.000466797 -0.000072303 -0.000696642 ------------------------------------------------------------------- Cartesian Forces: Max 0.008015925 RMS 0.003665411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012338740 RMS 0.002983719 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.07D-03 DEPred=-1.65D-03 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 1.4270D+00 2.9300D+00 Trust test= 6.46D-01 RLast= 9.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00319 0.01553 0.02899 0.02974 Eigenvalues --- 0.04254 0.05340 0.05445 0.05504 0.09446 Eigenvalues --- 0.12886 0.15349 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16469 0.21799 0.22172 0.28944 Eigenvalues --- 0.30241 0.33227 0.33357 0.34071 0.34194 Eigenvalues --- 0.34221 0.34589 0.35323 0.51872 1.66284 RFO step: Lambda=-3.32858895D-04 EMin= 1.55331702D-03 Quartic linear search produced a step of 0.00934. Iteration 1 RMS(Cart)= 0.02601829 RMS(Int)= 0.00028468 Iteration 2 RMS(Cart)= 0.00045445 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88914 0.00273 -0.00001 0.00369 0.00368 2.89282 R2 2.83869 0.00004 -0.00012 -0.00278 -0.00290 2.83579 R3 2.05640 0.00521 -0.00010 0.00006 -0.00004 2.05636 R4 2.06713 0.00054 0.00000 0.00133 0.00133 2.06846 R5 2.06356 0.00028 0.00000 0.00038 0.00039 2.06394 R6 2.05913 0.00206 -0.00005 0.00001 -0.00004 2.05909 R7 2.06252 0.00123 -0.00002 0.00071 0.00069 2.06321 R8 2.49781 0.00941 -0.00008 0.00352 0.00344 2.50126 R9 2.02522 0.01234 -0.00020 0.00552 0.00532 2.03054 R10 2.02301 0.01102 -0.00018 0.00543 0.00525 2.02826 R11 2.04445 0.00144 -0.00002 0.00035 0.00033 2.04478 A1 1.97222 0.00041 -0.00005 -0.00247 -0.00252 1.96970 A2 1.91257 -0.00078 0.00005 -0.00132 -0.00127 1.91129 A3 1.91063 0.00043 -0.00003 0.00015 0.00012 1.91075 A4 1.90750 -0.00051 0.00003 -0.00089 -0.00086 1.90663 A5 1.90438 0.00006 -0.00003 0.00132 0.00128 1.90566 A6 1.85271 0.00039 0.00004 0.00361 0.00364 1.85635 A7 1.93605 0.00014 -0.00002 -0.00083 -0.00085 1.93520 A8 1.93471 0.00037 -0.00005 -0.00241 -0.00246 1.93225 A9 1.94673 -0.00069 0.00008 0.00341 0.00349 1.95021 A10 1.88430 -0.00016 0.00001 0.00073 0.00074 1.88504 A11 1.88066 0.00015 -0.00002 -0.00092 -0.00093 1.87973 A12 1.87883 0.00020 -0.00001 0.00001 0.00001 1.87883 A13 2.19847 -0.00193 0.00005 -0.00149 -0.00145 2.19702 A14 2.02109 -0.00014 -0.00004 -0.00161 -0.00166 2.01942 A15 2.06353 0.00207 -0.00001 0.00322 0.00320 2.06673 A16 2.11472 0.00143 -0.00006 0.00133 0.00125 2.11597 A17 2.13507 -0.00195 0.00011 0.00007 0.00016 2.13523 A18 2.03336 0.00053 -0.00005 -0.00148 -0.00154 2.03181 D1 3.13253 -0.00067 -0.00002 -0.00968 -0.00970 3.12283 D2 -1.05745 -0.00054 -0.00005 -0.01090 -0.01095 -1.06840 D3 1.03592 -0.00049 -0.00004 -0.01024 -0.01028 1.02564 D4 1.00085 0.00027 -0.00006 -0.00589 -0.00595 0.99490 D5 3.09405 0.00040 -0.00009 -0.00711 -0.00720 3.08685 D6 -1.09576 0.00045 -0.00008 -0.00645 -0.00653 -1.10229 D7 -1.02438 -0.00001 -0.00012 -0.00956 -0.00968 -1.03406 D8 1.06882 0.00013 -0.00015 -0.01079 -0.01093 1.05789 D9 -3.12099 0.00017 -0.00014 -0.01012 -0.01026 -3.13125 D10 2.26101 0.00014 -0.00373 -0.05038 -0.05410 2.20691 D11 -0.89537 0.00051 -0.00381 -0.04098 -0.04479 -0.94016 D12 -1.88765 -0.00095 -0.00367 -0.05440 -0.05807 -1.94572 D13 1.23914 -0.00057 -0.00375 -0.04500 -0.04875 1.19039 D14 0.13122 -0.00073 -0.00363 -0.04985 -0.05347 0.07775 D15 -3.02517 -0.00036 -0.00371 -0.04044 -0.04416 -3.06933 D16 -0.03164 0.00067 -0.00008 0.02628 0.02620 -0.00544 D17 3.10054 0.00111 -0.00020 0.01524 0.01504 3.11558 D18 3.12507 0.00030 -0.00000 0.01671 0.01670 -3.14142 D19 -0.02593 0.00075 -0.00012 0.00567 0.00554 -0.02039 Item Value Threshold Converged? Maximum Force 0.012339 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.090058 0.001800 NO RMS Displacement 0.026079 0.001200 NO Predicted change in Energy=-1.707512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027838 -0.210955 -0.018690 2 6 0 -0.031969 0.133121 1.471756 3 1 0 0.968796 0.144644 1.909042 4 1 0 -0.476818 1.116283 1.622707 5 1 0 -0.629864 -0.589988 2.030030 6 6 0 -1.328077 -0.264247 -0.659434 7 6 0 -1.701885 0.401553 -1.740598 8 1 0 -1.024653 1.059470 -2.250988 9 1 0 -2.690665 0.302009 -2.168658 10 1 0 -2.042908 -0.910772 -0.184461 11 1 0 0.524759 -1.170018 -0.150592 12 1 0 0.643098 0.529342 -0.539769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530815 0.000000 3 H 2.174397 1.092191 0.000000 4 H 2.170351 1.089626 1.765182 0.000000 5 H 2.184832 1.091804 1.763529 1.760879 0.000000 6 C 1.500633 2.525821 3.469854 2.799763 2.797647 7 C 2.516362 3.630412 4.529726 3.650130 4.043516 8 H 2.775766 3.962622 4.702829 3.912655 4.604746 9 H 3.503677 4.511075 5.481246 4.465267 4.761464 10 H 2.192080 2.806536 3.816677 3.134876 2.646425 11 H 1.088177 2.154096 2.483465 3.061848 2.534699 12 H 1.094582 2.158458 2.500150 2.504998 3.078506 6 7 8 9 10 6 C 0.000000 7 C 1.323608 0.000000 8 H 2.092208 1.073311 0.000000 9 H 2.110698 1.082049 1.831972 0.000000 10 H 1.074513 2.063991 3.031375 2.414014 0.000000 11 H 2.124228 3.155297 3.432632 4.071659 2.580944 12 H 2.128294 2.637664 2.447591 3.717383 3.068356 11 12 11 H 0.000000 12 H 1.747367 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.532330 0.515997 0.289002 2 6 0 -1.745597 -0.234242 -0.266442 3 1 0 -2.638760 0.393640 -0.236341 4 1 0 -1.575708 -0.528806 -1.301649 5 1 0 -1.957253 -1.140151 0.305017 6 6 0 0.716317 -0.316330 0.292135 7 6 0 1.875700 0.022291 -0.249257 8 1 0 2.000854 0.960612 -0.755109 9 1 0 2.748834 -0.614320 -0.192761 10 1 0 0.641665 -1.266713 0.787896 11 1 0 -0.743960 0.848900 1.303161 12 1 0 -0.360209 1.420543 -0.302843 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0492160 4.1146968 3.9786506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3321829460 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.532330 0.515997 0.289002 2 C 2 1.9255 1.100 -1.745597 -0.234242 -0.266442 3 H 3 1.4430 1.100 -2.638760 0.393640 -0.236341 4 H 4 1.4430 1.100 -1.575708 -0.528806 -1.301649 5 H 5 1.4430 1.100 -1.957253 -1.140151 0.305017 6 C 6 1.9255 1.100 0.716317 -0.316330 0.292135 7 C 7 1.9255 1.100 1.875700 0.022291 -0.249257 8 H 8 1.4430 1.100 2.000854 0.960612 -0.755109 9 H 9 1.4430 1.100 2.748834 -0.614320 -0.192761 10 H 10 1.4430 1.100 0.641665 -1.266713 0.787896 11 H 11 1.4430 1.100 -0.743960 0.848900 1.303161 12 H 12 1.4430 1.100 -0.360209 1.420543 -0.302843 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 6.89D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001842 0.000446 -0.001055 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3066363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 693 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 922 233. Error on total polarization charges = 0.01320 SCF Done: E(RB3LYP) = -157.274404416 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439538 0.007131175 -0.001793014 2 6 0.001428357 -0.000657915 0.001440563 3 1 0.000137627 0.000018538 0.000119423 4 1 -0.000676119 0.001870351 0.000555028 5 1 -0.000587814 -0.001051311 -0.000153555 6 6 0.005476391 0.000104842 0.000719170 7 6 -0.003586850 -0.000546232 -0.002299015 8 1 0.005482669 0.005671650 -0.004291730 9 1 -0.001781164 -0.000355079 0.000843046 10 1 -0.006258510 -0.006608796 0.004824022 11 1 0.001585934 -0.005132749 0.000347586 12 1 0.000219017 -0.000444474 -0.000311525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007131175 RMS 0.003052887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010272236 RMS 0.002462677 Search for a local minimum. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.80D-04 DEPred=-1.71D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.4000D+00 3.9841D-01 Trust test= 1.64D+00 RLast= 1.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00319 0.01533 0.02804 0.03293 Eigenvalues --- 0.04228 0.05316 0.05430 0.05547 0.09353 Eigenvalues --- 0.12863 0.15773 0.15959 0.16000 0.16004 Eigenvalues --- 0.16087 0.16723 0.21624 0.22121 0.28592 Eigenvalues --- 0.30686 0.33271 0.33608 0.34094 0.34221 Eigenvalues --- 0.34410 0.34586 0.35324 0.43609 0.59129 RFO step: Lambda=-3.61036590D-04 EMin= 1.59216253D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04191917 RMS(Int)= 0.00070706 Iteration 2 RMS(Cart)= 0.00119164 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 0.00194 0.00736 0.00184 0.00920 2.90202 R2 2.83579 0.00075 -0.00580 0.00631 0.00051 2.83630 R3 2.05636 0.00521 -0.00009 0.01036 0.01027 2.06663 R4 2.06846 -0.00003 0.00267 -0.00240 0.00027 2.06873 R5 2.06394 0.00017 0.00077 0.00000 0.00077 2.06472 R6 2.05909 0.00204 -0.00007 0.00402 0.00394 2.06304 R7 2.06321 0.00094 0.00139 0.00075 0.00213 2.06534 R8 2.50126 0.00706 0.00688 0.00278 0.00966 2.51092 R9 2.03054 0.01027 0.01064 0.01247 0.02310 2.05364 R10 2.02826 0.00898 0.01050 0.01007 0.02057 2.04884 R11 2.04478 0.00133 0.00065 0.00217 0.00283 2.04760 A1 1.96970 0.00047 -0.00505 0.00029 -0.00479 1.96490 A2 1.91129 -0.00082 -0.00255 -0.00767 -0.01026 1.90104 A3 1.91075 0.00034 0.00023 0.00058 0.00084 1.91159 A4 1.90663 -0.00034 -0.00172 0.00132 -0.00049 1.90614 A5 1.90566 0.00004 0.00257 0.00444 0.00701 1.91267 A6 1.85635 0.00031 0.00729 0.00113 0.00842 1.86477 A7 1.93520 0.00018 -0.00170 0.00094 -0.00076 1.93444 A8 1.93225 0.00062 -0.00491 0.00471 -0.00020 1.93205 A9 1.95021 -0.00122 0.00697 -0.01063 -0.00366 1.94655 A10 1.88504 -0.00025 0.00147 0.00088 0.00235 1.88739 A11 1.87973 0.00037 -0.00187 0.00209 0.00022 1.87995 A12 1.87883 0.00031 0.00001 0.00230 0.00232 1.88115 A13 2.19702 -0.00157 -0.00291 -0.00289 -0.00588 2.19114 A14 2.01942 0.00008 -0.00333 0.00265 -0.00077 2.01865 A15 2.06673 0.00149 0.00639 0.00026 0.00655 2.07328 A16 2.11597 0.00112 0.00251 0.00211 0.00456 2.12054 A17 2.13523 -0.00185 0.00031 -0.00658 -0.00632 2.12891 A18 2.03181 0.00075 -0.00309 0.00504 0.00189 2.03371 D1 3.12283 -0.00060 -0.01940 -0.00366 -0.02304 3.09979 D2 -1.06840 -0.00038 -0.02190 0.00116 -0.02072 -1.08912 D3 1.02564 -0.00038 -0.02056 0.00019 -0.02035 1.00529 D4 0.99490 0.00011 -0.01191 -0.00004 -0.01197 0.98293 D5 3.08685 0.00033 -0.01441 0.00478 -0.00965 3.07720 D6 -1.10229 0.00033 -0.01307 0.00381 -0.00928 -1.11157 D7 -1.03406 0.00001 -0.01937 0.00263 -0.01673 -1.05079 D8 1.05789 0.00023 -0.02187 0.00745 -0.01441 1.04348 D9 -3.13125 0.00024 -0.02053 0.00648 -0.01404 3.13789 D10 2.20691 0.00023 -0.10820 0.02656 -0.08162 2.12529 D11 -0.94016 0.00048 -0.08958 0.03032 -0.05929 -0.99946 D12 -1.94572 -0.00075 -0.11613 0.01789 -0.09823 -2.04395 D13 1.19039 -0.00050 -0.09751 0.02165 -0.07590 1.11449 D14 0.07775 -0.00055 -0.10694 0.02245 -0.08445 -0.00671 D15 -3.06933 -0.00030 -0.08832 0.02621 -0.06212 -3.13145 D16 -0.00544 -0.00002 0.05240 -0.02317 0.02927 0.02382 D17 3.11558 0.00081 0.03008 0.01100 0.04112 -3.12648 D18 -3.14142 -0.00027 0.03339 -0.02703 0.00632 -3.13510 D19 -0.02039 0.00056 0.01108 0.00714 0.01818 -0.00221 Item Value Threshold Converged? Maximum Force 0.010272 0.000450 NO RMS Force 0.002463 0.000300 NO Maximum Displacement 0.141845 0.001800 NO RMS Displacement 0.042200 0.001200 NO Predicted change in Energy=-4.103817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037581 -0.227395 -0.025225 2 6 0 -0.038813 0.149602 1.461504 3 1 0 0.955807 0.150779 1.913728 4 1 0 -0.469754 1.144963 1.585532 5 1 0 -0.658348 -0.554621 2.022530 6 6 0 -1.314852 -0.297000 -0.672365 7 6 0 -1.706195 0.416574 -1.722681 8 1 0 -1.036780 1.112202 -2.216108 9 1 0 -2.704137 0.329755 -2.135770 10 1 0 -2.020318 -0.985833 -0.215388 11 1 0 0.532281 -1.198107 -0.119960 12 1 0 0.661181 0.499522 -0.555452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535684 0.000000 3 H 2.178461 1.092601 0.000000 4 H 2.176073 1.091713 1.768711 0.000000 5 H 2.187394 1.092933 1.764914 1.764970 0.000000 6 C 1.500903 2.526089 3.470486 2.809190 2.785646 7 C 2.517302 3.604230 4.514462 3.606052 4.008467 8 H 2.783656 3.930314 4.685113 3.843834 4.570291 9 H 3.504545 4.480713 5.461287 4.416460 4.717927 10 H 2.201440 2.833292 3.831754 3.191842 2.655030 11 H 1.093611 2.154878 2.476844 3.066392 2.534154 12 H 1.094726 2.163457 2.511031 2.505877 3.081941 6 7 8 9 10 6 C 0.000000 7 C 1.328722 0.000000 8 H 2.108629 1.084198 0.000000 9 H 2.112934 1.083544 1.843572 0.000000 10 H 1.086739 2.082631 3.061370 2.426159 0.000000 11 H 2.128156 3.191659 3.491894 4.107586 2.563188 12 H 2.133734 2.640790 2.452800 3.721773 3.084211 11 12 11 H 0.000000 12 H 1.757331 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.536187 0.522644 0.299336 2 6 0 -1.731213 -0.245015 -0.284563 3 1 0 -2.637601 0.364263 -0.252629 4 1 0 -1.542700 -0.519597 -1.324228 5 1 0 -1.928572 -1.164145 0.272889 6 6 0 0.719017 -0.299782 0.327396 7 6 0 1.863451 0.016925 -0.268817 8 1 0 1.976683 0.942284 -0.822327 9 1 0 2.732632 -0.628369 -0.222037 10 1 0 0.656106 -1.235906 0.875774 11 1 0 -0.781405 0.839908 1.316782 12 1 0 -0.365551 1.432934 -0.284342 --------------------------------------------------------------------- Rotational constants (GHZ): 23.0775927 4.1323117 4.0215838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1206378772 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.536187 0.522644 0.299336 2 C 2 1.9255 1.100 -1.731213 -0.245015 -0.284563 3 H 3 1.4430 1.100 -2.637601 0.364263 -0.252629 4 H 4 1.4430 1.100 -1.542700 -0.519597 -1.324228 5 H 5 1.4430 1.100 -1.928572 -1.164145 0.272889 6 C 6 1.9255 1.100 0.719017 -0.299782 0.327396 7 C 7 1.9255 1.100 1.863451 0.016925 -0.268817 8 H 8 1.4430 1.100 1.976683 0.942284 -0.822327 9 H 9 1.4430 1.100 2.732632 -0.628369 -0.222037 10 H 10 1.4430 1.100 0.656106 -1.235906 0.875774 11 H 11 1.4430 1.100 -0.781405 0.839908 1.316782 12 H 12 1.4430 1.100 -0.365551 1.432934 -0.284342 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.25D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.005005 0.000716 -0.002002 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3036108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 756 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 844 373. Error on total polarization charges = 0.01328 SCF Done: E(RB3LYP) = -157.274865713 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461567 0.002526752 0.000070604 2 6 0.000682553 -0.000309483 0.000165373 3 1 -0.000115483 0.000167844 -0.000091202 4 1 -0.000156777 0.000532818 0.000393207 5 1 -0.000182840 -0.000376118 -0.000407380 6 6 0.000646109 0.000462675 0.000050045 7 6 -0.000112388 0.000087148 -0.000901831 8 1 0.000760630 0.001102923 -0.000049319 9 1 -0.000360969 -0.000684179 0.000196445 10 1 -0.001063401 -0.001033065 0.000764440 11 1 0.000562404 -0.001672625 0.000072798 12 1 -0.000198271 -0.000804691 -0.000263179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526752 RMS 0.000718893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732964 RMS 0.000519300 Search for a local minimum. Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -4.61D-04 DEPred=-4.10D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.4000D+00 6.2617D-01 Trust test= 1.12D+00 RLast= 2.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00321 0.01568 0.02909 0.03461 Eigenvalues --- 0.04216 0.05372 0.05458 0.05560 0.09362 Eigenvalues --- 0.12788 0.15835 0.15942 0.16003 0.16007 Eigenvalues --- 0.16106 0.16818 0.21731 0.22079 0.28480 Eigenvalues --- 0.30669 0.33272 0.33810 0.34093 0.34218 Eigenvalues --- 0.34577 0.34994 0.35349 0.37533 0.57924 RFO step: Lambda=-6.69349852D-05 EMin= 1.47920619D-03 Quartic linear search produced a step of 0.16508. Iteration 1 RMS(Cart)= 0.02744567 RMS(Int)= 0.00034587 Iteration 2 RMS(Cart)= 0.00043171 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90202 0.00005 0.00152 -0.00015 0.00137 2.90339 R2 2.83630 0.00010 0.00008 -0.00151 -0.00142 2.83487 R3 2.06663 0.00173 0.00170 0.00207 0.00376 2.07039 R4 2.06873 -0.00052 0.00004 -0.00135 -0.00130 2.06743 R5 2.06472 -0.00014 0.00013 -0.00044 -0.00031 2.06441 R6 2.06304 0.00059 0.00065 0.00046 0.00111 2.06415 R7 2.06534 0.00014 0.00035 -0.00005 0.00030 2.06565 R8 2.51092 0.00078 0.00160 -0.00060 0.00100 2.51192 R9 2.05364 0.00167 0.00381 -0.00035 0.00346 2.05710 R10 2.04884 0.00120 0.00340 -0.00105 0.00234 2.05118 R11 2.04760 0.00031 0.00047 0.00020 0.00066 2.04826 A1 1.96490 0.00044 -0.00079 0.00136 0.00056 1.96546 A2 1.90104 -0.00037 -0.00169 -0.00262 -0.00432 1.89672 A3 1.91159 0.00044 0.00014 0.00544 0.00558 1.91716 A4 1.90614 -0.00019 -0.00008 -0.00275 -0.00285 1.90329 A5 1.91267 -0.00033 0.00116 -0.00071 0.00044 1.91310 A6 1.86477 -0.00002 0.00139 -0.00088 0.00052 1.86529 A7 1.93444 0.00007 -0.00013 0.00004 -0.00009 1.93435 A8 1.93205 0.00062 -0.00003 0.00286 0.00282 1.93487 A9 1.94655 -0.00091 -0.00060 -0.00399 -0.00459 1.94196 A10 1.88739 -0.00026 0.00039 -0.00045 -0.00007 1.88733 A11 1.87995 0.00036 0.00004 0.00122 0.00125 1.88121 A12 1.88115 0.00013 0.00038 0.00038 0.00076 1.88192 A13 2.19114 -0.00023 -0.00097 0.00018 -0.00080 2.19033 A14 2.01865 0.00007 -0.00013 -0.00006 -0.00020 2.01845 A15 2.07328 0.00016 0.00108 -0.00000 0.00106 2.07435 A16 2.12054 0.00012 0.00075 -0.00068 0.00007 2.12061 A17 2.12891 -0.00076 -0.00104 -0.00234 -0.00338 2.12552 A18 2.03371 0.00064 0.00031 0.00302 0.00333 2.03704 D1 3.09979 -0.00019 -0.00380 0.00167 -0.00213 3.09766 D2 -1.08912 -0.00006 -0.00342 0.00301 -0.00041 -1.08953 D3 1.00529 -0.00008 -0.00336 0.00276 -0.00060 1.00469 D4 0.98293 0.00002 -0.00198 0.00608 0.00410 0.98703 D5 3.07720 0.00015 -0.00159 0.00742 0.00582 3.08302 D6 -1.11157 0.00013 -0.00153 0.00717 0.00563 -1.10595 D7 -1.05079 0.00001 -0.00276 0.00558 0.00282 -1.04797 D8 1.04348 0.00013 -0.00238 0.00691 0.00454 1.04802 D9 3.13789 0.00011 -0.00232 0.00667 0.00435 -3.14094 D10 2.12529 0.00028 -0.01347 -0.03306 -0.04654 2.07875 D11 -0.99946 0.00015 -0.00979 -0.04201 -0.05180 -1.05126 D12 -2.04395 -0.00003 -0.01622 -0.03740 -0.05362 -2.09756 D13 1.11449 -0.00016 -0.01253 -0.04635 -0.05888 1.05561 D14 -0.00671 -0.00035 -0.01394 -0.04044 -0.05438 -0.06109 D15 -3.13145 -0.00048 -0.01026 -0.04939 -0.05964 3.09209 D16 0.02382 -0.00054 0.00483 -0.01504 -0.01020 0.01362 D17 -3.12648 -0.00030 0.00679 -0.01495 -0.00816 -3.13463 D18 -3.13510 -0.00040 0.00104 -0.00584 -0.00480 -3.13989 D19 -0.00221 -0.00016 0.00300 -0.00575 -0.00275 -0.00496 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.077532 0.001800 NO RMS Displacement 0.027468 0.001200 NO Predicted change in Energy=-4.193155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039453 -0.238160 -0.026208 2 6 0 -0.040386 0.161100 1.455269 3 1 0 0.952148 0.160982 1.911662 4 1 0 -0.465514 1.161140 1.566223 5 1 0 -0.667580 -0.533667 2.019875 6 6 0 -1.309872 -0.309526 -0.677879 7 6 0 -1.708637 0.427514 -1.709702 8 1 0 -1.050121 1.153231 -2.176468 9 1 0 -2.702844 0.330351 -2.130342 10 1 0 -2.005476 -1.025587 -0.243852 11 1 0 0.524409 -1.217824 -0.099849 12 1 0 0.672074 0.470888 -0.568384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536410 0.000000 3 H 2.178914 1.092437 0.000000 4 H 2.179190 1.092302 1.769013 0.000000 5 H 2.184874 1.093094 1.765720 1.766069 0.000000 6 C 1.500149 2.526540 3.470423 2.812791 2.782203 7 C 2.516564 3.587628 4.501677 3.579839 3.989663 8 H 2.783300 3.897871 4.659017 3.788082 4.538861 9 H 3.502968 4.469221 5.452105 4.400052 4.702460 10 H 2.202078 2.856014 3.847301 3.229494 2.675147 11 H 1.095603 2.153791 2.475933 3.068422 2.526290 12 H 1.094036 2.167658 2.514978 2.515374 3.082676 6 7 8 9 10 6 C 0.000000 7 C 1.329248 0.000000 8 H 2.110189 1.085439 0.000000 9 H 2.111744 1.083895 1.846822 0.000000 10 H 1.088571 2.085265 3.065119 2.425641 0.000000 11 H 2.126901 3.207064 3.523264 4.115205 2.541261 12 H 2.132873 2.640506 2.453056 3.721497 3.084483 11 12 11 H 0.000000 12 H 1.758715 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.538764 0.523429 0.305469 2 6 0 -1.723088 -0.250549 -0.293605 3 1 0 -2.634211 0.351566 -0.266571 4 1 0 -1.525036 -0.521060 -1.333183 5 1 0 -1.915563 -1.172490 0.261222 6 6 0 0.721498 -0.289430 0.343489 7 6 0 1.854759 0.013908 -0.281496 8 1 0 1.949969 0.916286 -0.877170 9 1 0 2.729999 -0.622237 -0.217431 10 1 0 0.674252 -1.204807 0.930720 11 1 0 -0.798664 0.828141 1.325247 12 1 0 -0.367178 1.440452 -0.265970 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6641844 4.1443082 4.0513615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1291176644 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.538764 0.523429 0.305469 2 C 2 1.9255 1.100 -1.723088 -0.250549 -0.293605 3 H 3 1.4430 1.100 -2.634211 0.351566 -0.266571 4 H 4 1.4430 1.100 -1.525036 -0.521060 -1.333183 5 H 5 1.4430 1.100 -1.915563 -1.172490 0.261222 6 C 6 1.9255 1.100 0.721498 -0.289430 0.343489 7 C 7 1.9255 1.100 1.854759 0.013908 -0.281496 8 H 8 1.4430 1.100 1.949969 0.916286 -0.877170 9 H 9 1.4430 1.100 2.729999 -0.622237 -0.217431 10 H 10 1.4430 1.100 0.674252 -1.204807 0.930720 11 H 11 1.4430 1.100 -0.798664 0.828141 1.325247 12 H 12 1.4430 1.100 -0.367178 1.440452 -0.265970 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.24D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004111 0.000039 -0.001404 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3102867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 674 478. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 800 623. Error on total polarization charges = 0.01329 SCF Done: E(RB3LYP) = -157.274906312 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076860 0.000981133 0.000528508 2 6 0.000409875 -0.000177306 -0.000089752 3 1 -0.000039067 0.000090378 -0.000009943 4 1 -0.000047250 0.000149112 0.000147218 5 1 -0.000070599 -0.000133419 -0.000189182 6 6 -0.000052515 -0.000219118 -0.000206047 7 6 -0.000002386 0.000022943 -0.000558904 8 1 0.000236057 0.000279569 0.000055641 9 1 -0.000136050 -0.000188442 0.000195268 10 1 -0.000392688 -0.000127549 0.000216440 11 1 0.000185391 -0.000442511 -0.000083586 12 1 -0.000013908 -0.000234789 -0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981133 RMS 0.000274618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483614 RMS 0.000189612 Search for a local minimum. Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.06D-05 DEPred=-4.19D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.4000D+00 4.0468D-01 Trust test= 9.68D-01 RLast= 1.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00319 0.01587 0.02941 0.03433 Eigenvalues --- 0.03821 0.05394 0.05479 0.05513 0.09323 Eigenvalues --- 0.12533 0.14708 0.15907 0.15988 0.16003 Eigenvalues --- 0.16047 0.16127 0.21811 0.21898 0.28442 Eigenvalues --- 0.30739 0.31899 0.33275 0.33826 0.34124 Eigenvalues --- 0.34229 0.34577 0.35194 0.35347 0.57181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.19373716D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55293 0.44707 Iteration 1 RMS(Cart)= 0.01511867 RMS(Int)= 0.00009186 Iteration 2 RMS(Cart)= 0.00012421 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 -0.00017 -0.00061 0.00034 -0.00028 2.90312 R2 2.83487 0.00045 0.00064 0.00110 0.00173 2.83660 R3 2.07039 0.00048 -0.00168 0.00378 0.00209 2.07248 R4 2.06743 -0.00016 0.00058 -0.00111 -0.00052 2.06690 R5 2.06441 -0.00004 0.00014 -0.00033 -0.00019 2.06422 R6 2.06415 0.00017 -0.00050 0.00125 0.00075 2.06491 R7 2.06565 0.00003 -0.00014 0.00038 0.00025 2.06590 R8 2.51192 0.00027 -0.00044 0.00158 0.00114 2.51305 R9 2.05710 0.00042 -0.00155 0.00402 0.00247 2.05958 R10 2.05118 0.00031 -0.00105 0.00303 0.00198 2.05317 R11 2.04826 0.00007 -0.00030 0.00062 0.00032 2.04859 A1 1.96546 0.00040 -0.00025 0.00262 0.00237 1.96782 A2 1.89672 -0.00016 0.00193 -0.00407 -0.00214 1.89458 A3 1.91716 0.00004 -0.00249 0.00534 0.00285 1.92001 A4 1.90329 -0.00017 0.00128 -0.00360 -0.00232 1.90096 A5 1.91310 -0.00013 -0.00020 0.00064 0.00044 1.91354 A6 1.86529 -0.00001 -0.00023 -0.00124 -0.00148 1.86381 A7 1.93435 0.00008 0.00004 0.00054 0.00058 1.93493 A8 1.93487 0.00024 -0.00126 0.00327 0.00201 1.93689 A9 1.94196 -0.00039 0.00205 -0.00520 -0.00314 1.93882 A10 1.88733 -0.00012 0.00003 -0.00052 -0.00049 1.88684 A11 1.88121 0.00014 -0.00056 0.00144 0.00088 1.88209 A12 1.88192 0.00006 -0.00034 0.00052 0.00018 1.88210 A13 2.19033 -0.00009 0.00036 -0.00114 -0.00078 2.18955 A14 2.01845 0.00014 0.00009 0.00078 0.00088 2.01933 A15 2.07435 -0.00005 -0.00048 0.00038 -0.00009 2.07425 A16 2.12061 0.00001 -0.00003 0.00050 0.00047 2.12107 A17 2.12552 -0.00031 0.00151 -0.00433 -0.00282 2.12271 A18 2.03704 0.00030 -0.00149 0.00385 0.00236 2.03940 D1 3.09766 -0.00008 0.00095 0.00061 0.00156 3.09922 D2 -1.08953 -0.00003 0.00018 0.00248 0.00266 -1.08687 D3 1.00469 -0.00005 0.00027 0.00188 0.00214 1.00683 D4 0.98703 -0.00002 -0.00183 0.00627 0.00444 0.99146 D5 3.08302 0.00004 -0.00260 0.00814 0.00554 3.08856 D6 -1.10595 0.00001 -0.00252 0.00753 0.00502 -1.10093 D7 -1.04797 0.00005 -0.00126 0.00711 0.00585 -1.04213 D8 1.04802 0.00011 -0.00203 0.00898 0.00695 1.05497 D9 -3.14094 0.00008 -0.00194 0.00837 0.00643 -3.13451 D10 2.07875 0.00014 0.02081 0.00819 0.02899 2.10774 D11 -1.05126 0.00016 0.02316 0.00562 0.02878 -1.02248 D12 -2.09756 0.00009 0.02397 0.00225 0.02622 -2.07134 D13 1.05561 0.00011 0.02632 -0.00032 0.02601 1.08162 D14 -0.06109 -0.00009 0.02431 -0.00094 0.02337 -0.03772 D15 3.09209 -0.00007 0.02667 -0.00351 0.02316 3.11524 D16 0.01362 -0.00012 0.00456 -0.00779 -0.00322 0.01040 D17 -3.13463 0.00004 0.00365 -0.00366 -0.00001 -3.13465 D18 -3.13989 -0.00015 0.00214 -0.00514 -0.00300 3.14029 D19 -0.00496 0.00002 0.00123 -0.00101 0.00021 -0.00475 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.040465 0.001800 NO RMS Displacement 0.015113 0.001200 NO Predicted change in Energy=-1.102133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037204 -0.229313 -0.025035 2 6 0 -0.037741 0.156506 1.460102 3 1 0 0.956580 0.157865 1.912342 4 1 0 -0.468600 1.152991 1.584101 5 1 0 -0.658743 -0.548713 2.018817 6 6 0 -1.313945 -0.301033 -0.674998 7 6 0 -1.706665 0.421952 -1.719778 8 1 0 -1.042665 1.136780 -2.197881 9 1 0 -2.702570 0.324049 -2.136655 10 1 0 -2.016492 -1.004472 -0.228409 11 1 0 0.523612 -1.208840 -0.106954 12 1 0 0.667677 0.482668 -0.565308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536263 0.000000 3 H 2.179125 1.092336 0.000000 4 H 2.180807 1.092701 1.768942 0.000000 5 H 2.182588 1.093225 1.766312 1.766614 0.000000 6 C 1.501066 2.529167 3.472779 2.816437 2.783392 7 C 2.517415 3.601028 4.511641 3.603171 4.002177 8 H 2.784526 3.918118 4.674311 3.825337 4.557283 9 H 3.503071 4.479513 5.459979 4.418347 4.712418 10 H 2.204517 2.848577 3.843566 3.214935 2.664812 11 H 1.096711 2.152894 2.476469 3.069592 2.520444 12 H 1.093759 2.169396 2.515494 2.521986 3.082343 6 7 8 9 10 6 C 0.000000 7 C 1.329850 0.000000 8 H 2.111888 1.086489 0.000000 9 H 2.110793 1.084065 1.849207 0.000000 10 H 1.089881 2.086829 3.067918 2.424267 0.000000 11 H 2.126829 3.199190 3.511001 4.108245 2.551204 12 H 2.133786 2.640831 2.453248 3.721942 3.087045 11 12 11 H 0.000000 12 H 1.758420 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.536945 0.518228 0.306785 2 6 0 -1.730023 -0.242557 -0.291442 3 1 0 -2.637061 0.364968 -0.254116 4 1 0 -1.541550 -0.507719 -1.334592 5 1 0 -1.923226 -1.166903 0.259374 6 6 0 0.720954 -0.300525 0.329879 7 6 0 1.861354 0.020349 -0.274298 8 1 0 1.964241 0.941265 -0.841561 9 1 0 2.732823 -0.622286 -0.221757 10 1 0 0.665842 -1.235976 0.886415 11 1 0 -0.789211 0.811464 1.333016 12 1 0 -0.363906 1.442220 -0.252324 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9124553 4.1296087 4.0288074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.0557132065 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.536945 0.518228 0.306785 2 C 2 1.9255 1.100 -1.730023 -0.242557 -0.291442 3 H 3 1.4430 1.100 -2.637061 0.364968 -0.254116 4 H 4 1.4430 1.100 -1.541550 -0.507719 -1.334592 5 H 5 1.4430 1.100 -1.923226 -1.166903 0.259374 6 C 6 1.9255 1.100 0.720954 -0.300525 0.329879 7 C 7 1.9255 1.100 1.861354 0.020349 -0.274298 8 H 8 1.4430 1.100 1.964241 0.941265 -0.841561 9 H 9 1.4430 1.100 2.732823 -0.622286 -0.221757 10 H 10 1.4430 1.100 0.665842 -1.235976 0.886415 11 H 11 1.4430 1.100 -0.789211 0.811464 1.333016 12 H 12 1.4430 1.100 -0.363906 1.442220 -0.252324 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.32D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999963 -0.008588 -0.000201 0.000867 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3048192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 664 479. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 744 496. Error on total polarization charges = 0.01329 SCF Done: E(RB3LYP) = -157.274915868 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115431 -0.000103345 0.000361817 2 6 0.000001048 -0.000028434 -0.000254490 3 1 -0.000017140 0.000020329 -0.000022567 4 1 0.000021656 -0.000058574 0.000034760 5 1 0.000028474 0.000035139 -0.000035243 6 6 -0.000171609 0.000083585 -0.000088442 7 6 0.000220992 -0.000005785 -0.000025280 8 1 -0.000263908 -0.000248565 0.000308205 9 1 0.000067840 -0.000044253 -0.000007896 10 1 0.000260022 0.000326150 -0.000190490 11 1 -0.000013944 0.000067435 -0.000040261 12 1 -0.000018001 -0.000043681 -0.000040114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361817 RMS 0.000146950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461068 RMS 0.000125362 Search for a local minimum. Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.56D-06 DEPred=-1.10D-05 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.4000D+00 1.9955D-01 Trust test= 8.67D-01 RLast= 6.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00315 0.01596 0.02961 0.03188 Eigenvalues --- 0.03912 0.05327 0.05490 0.05502 0.09175 Eigenvalues --- 0.12552 0.14394 0.15870 0.15996 0.16006 Eigenvalues --- 0.16074 0.16140 0.21448 0.22069 0.28841 Eigenvalues --- 0.31031 0.33011 0.33272 0.34110 0.34224 Eigenvalues --- 0.34274 0.34579 0.35339 0.37938 0.58691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.77876158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15748 -0.07105 -0.08643 Iteration 1 RMS(Cart)= 0.00120115 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 -0.00028 0.00007 -0.00101 -0.00093 2.90219 R2 2.83660 -0.00010 0.00015 -0.00036 -0.00021 2.83639 R3 2.07248 -0.00006 0.00066 -0.00084 -0.00019 2.07230 R4 2.06690 -0.00002 -0.00020 0.00017 -0.00002 2.06688 R5 2.06422 -0.00002 -0.00006 -0.00000 -0.00006 2.06416 R6 2.06491 -0.00006 0.00022 -0.00036 -0.00015 2.06476 R7 2.06590 -0.00006 0.00007 -0.00021 -0.00014 2.06576 R8 2.51305 -0.00039 0.00027 -0.00081 -0.00055 2.51250 R9 2.05958 -0.00046 0.00069 -0.00182 -0.00113 2.05844 R10 2.05317 -0.00046 0.00052 -0.00166 -0.00114 2.05202 R11 2.04859 -0.00005 0.00011 -0.00025 -0.00014 2.04845 A1 1.96782 0.00010 0.00042 0.00034 0.00075 1.96858 A2 1.89458 0.00000 -0.00071 0.00107 0.00036 1.89494 A3 1.92001 0.00001 0.00093 -0.00068 0.00025 1.92026 A4 1.90096 -0.00003 -0.00061 0.00028 -0.00034 1.90063 A5 1.91354 -0.00007 0.00011 -0.00064 -0.00054 1.91300 A6 1.86381 -0.00001 -0.00019 -0.00037 -0.00055 1.86326 A7 1.93493 -0.00002 0.00008 -0.00013 -0.00004 1.93489 A8 1.93689 0.00006 0.00056 -0.00016 0.00040 1.93729 A9 1.93882 -0.00002 -0.00089 0.00078 -0.00011 1.93870 A10 1.88684 -0.00002 -0.00008 -0.00012 -0.00020 1.88664 A11 1.88209 0.00002 0.00025 -0.00019 0.00006 1.88215 A12 1.88210 -0.00002 0.00009 -0.00022 -0.00012 1.88197 A13 2.18955 0.00010 -0.00019 0.00058 0.00038 2.18994 A14 2.01933 -0.00001 0.00012 -0.00010 0.00002 2.01935 A15 2.07425 -0.00009 0.00008 -0.00047 -0.00040 2.07385 A16 2.12107 -0.00009 0.00008 -0.00051 -0.00043 2.12064 A17 2.12271 0.00003 -0.00074 0.00085 0.00011 2.12282 A18 2.03940 0.00005 0.00066 -0.00034 0.00032 2.03972 D1 3.09922 0.00002 0.00006 0.00167 0.00173 3.10095 D2 -1.08687 0.00002 0.00038 0.00133 0.00172 -1.08516 D3 1.00683 0.00002 0.00029 0.00147 0.00175 1.00858 D4 0.99146 -0.00001 0.00105 0.00037 0.00142 0.99288 D5 3.08856 -0.00001 0.00137 0.00004 0.00141 3.08997 D6 -1.10093 -0.00000 0.00128 0.00017 0.00145 -1.09948 D7 -1.04213 0.00000 0.00116 0.00057 0.00174 -1.04039 D8 1.05497 0.00000 0.00149 0.00024 0.00173 1.05670 D9 -3.13451 0.00001 0.00139 0.00038 0.00177 -3.13275 D10 2.10774 0.00000 0.00054 -0.00068 -0.00014 2.10761 D11 -1.02248 -0.00002 0.00005 -0.00124 -0.00119 -1.02367 D12 -2.07134 0.00005 -0.00050 0.00108 0.00057 -2.07077 D13 1.08162 0.00002 -0.00099 0.00052 -0.00048 1.08114 D14 -0.03772 -0.00003 -0.00102 0.00043 -0.00058 -0.03830 D15 3.11524 -0.00005 -0.00151 -0.00013 -0.00163 3.11361 D16 0.01040 -0.00010 -0.00139 -0.00177 -0.00316 0.00723 D17 -3.13465 -0.00006 -0.00071 -0.00113 -0.00184 -3.13649 D18 3.14029 -0.00007 -0.00089 -0.00119 -0.00208 3.13821 D19 -0.00475 -0.00004 -0.00020 -0.00055 -0.00076 -0.00550 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.003910 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.388030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036628 -0.229583 -0.024546 2 6 0 -0.037511 0.156683 1.460006 3 1 0 0.957135 0.159052 1.911451 4 1 0 -0.469025 1.152756 1.584330 5 1 0 -0.657464 -0.548848 2.019347 6 6 0 -1.314191 -0.300679 -0.674998 7 6 0 -1.706427 0.421868 -1.719894 8 1 0 -1.043100 1.137860 -2.195812 9 1 0 -2.701654 0.323025 -2.137972 10 1 0 -2.016623 -1.003931 -0.229401 11 1 0 0.522396 -1.209299 -0.106688 12 1 0 0.667489 0.481537 -0.565478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535770 0.000000 3 H 2.178635 1.092304 0.000000 4 H 2.180602 1.092622 1.768724 0.000000 5 H 2.182016 1.093150 1.766265 1.766410 0.000000 6 C 1.500952 2.529295 3.472750 2.816264 2.784309 7 C 2.517307 3.601023 4.511130 3.603228 4.003066 8 H 2.783902 3.916494 4.672110 3.823514 4.556453 9 H 3.502876 4.480041 5.459986 4.419119 4.714040 10 H 2.203957 2.849212 3.844349 3.214962 2.666699 11 H 1.096613 2.152656 2.476745 3.069488 2.519581 12 H 1.093747 2.169133 2.514570 2.522671 3.081966 6 7 8 9 10 6 C 0.000000 7 C 1.329560 0.000000 8 H 2.110867 1.085885 0.000000 9 H 2.110534 1.083991 1.848812 0.000000 10 H 1.089280 2.085832 3.066234 2.423370 0.000000 11 H 2.126410 3.198560 3.510609 4.107144 2.550265 12 H 2.133287 2.640400 2.452522 3.721423 3.086102 11 12 11 H 0.000000 12 H 1.757972 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.537052 0.517303 0.307341 2 6 0 -1.730064 -0.242056 -0.291565 3 1 0 -2.636538 0.366276 -0.254620 4 1 0 -1.541624 -0.507317 -1.334614 5 1 0 -1.924315 -1.166252 0.258985 6 6 0 0.721144 -0.300816 0.329292 7 6 0 1.861306 0.020868 -0.274264 8 1 0 1.962716 0.940660 -0.842457 9 1 0 2.733386 -0.620755 -0.221045 10 1 0 0.666880 -1.235999 0.885187 11 1 0 -0.788731 0.809405 1.333935 12 1 0 -0.363774 1.442189 -0.250193 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9320484 4.1294964 4.0292971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.0727342076 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.537052 0.517303 0.307341 2 C 2 1.9255 1.100 -1.730064 -0.242056 -0.291565 3 H 3 1.4430 1.100 -2.636538 0.366276 -0.254620 4 H 4 1.4430 1.100 -1.541624 -0.507317 -1.334614 5 H 5 1.4430 1.100 -1.924315 -1.166252 0.258985 6 C 6 1.9255 1.100 0.721144 -0.300816 0.329292 7 C 7 1.9255 1.100 1.861306 0.020868 -0.274264 8 H 8 1.4430 1.100 1.962716 0.940660 -0.842457 9 H 9 1.4430 1.100 2.733386 -0.620755 -0.221045 10 H 10 1.4430 1.100 0.666880 -1.235999 0.885187 11 H 11 1.4430 1.100 -0.788731 0.809405 1.333935 12 H 12 1.4430 1.100 -0.363774 1.442189 -0.250193 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.31D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000423 -0.000035 -0.000020 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 839 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 814 98. Error on total polarization charges = 0.01329 SCF Done: E(RB3LYP) = -157.274917415 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045792 0.000006416 0.000104030 2 6 0.000000372 -0.000026409 -0.000094046 3 1 0.000000233 0.000003167 -0.000000197 4 1 0.000000297 -0.000004536 0.000013388 5 1 0.000002202 0.000007292 0.000012468 6 6 -0.000003632 0.000011104 0.000003514 7 6 0.000008404 0.000025295 -0.000015029 8 1 -0.000019301 -0.000035553 0.000031582 9 1 0.000012152 -0.000015415 -0.000000877 10 1 0.000031080 0.000028484 -0.000025171 11 1 0.000004243 -0.000001817 -0.000011666 12 1 0.000009742 0.000001971 -0.000017997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104030 RMS 0.000028878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072572 RMS 0.000018266 Search for a local minimum. Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.55D-06 DEPred=-1.39D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-03 DXNew= 2.4000D+00 2.1993D-02 Trust test= 1.11D+00 RLast= 7.33D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00315 0.01567 0.02892 0.03331 Eigenvalues --- 0.03910 0.05273 0.05490 0.05506 0.09096 Eigenvalues --- 0.12563 0.14467 0.15834 0.15966 0.16004 Eigenvalues --- 0.16081 0.16162 0.21186 0.22060 0.28074 Eigenvalues --- 0.31120 0.33050 0.33269 0.34053 0.34171 Eigenvalues --- 0.34232 0.34577 0.35344 0.36967 0.58563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.17594869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23055 -0.20178 -0.03259 0.00382 Iteration 1 RMS(Cart)= 0.00069030 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90219 -0.00007 -0.00023 -0.00009 -0.00032 2.90186 R2 2.83639 -0.00002 0.00001 -0.00007 -0.00007 2.83632 R3 2.07230 0.00000 0.00000 0.00003 0.00004 2.07234 R4 2.06688 0.00002 -0.00001 0.00007 0.00005 2.06694 R5 2.06416 0.00000 -0.00002 0.00002 -0.00000 2.06416 R6 2.06476 -0.00000 -0.00002 0.00001 -0.00000 2.06475 R7 2.06576 -0.00000 -0.00003 0.00003 0.00000 2.06576 R8 2.51250 -0.00003 -0.00010 0.00006 -0.00004 2.51246 R9 2.05844 -0.00005 -0.00020 0.00006 -0.00014 2.05830 R10 2.05202 -0.00005 -0.00022 0.00006 -0.00015 2.05187 R11 2.04845 -0.00001 -0.00003 -0.00000 -0.00003 2.04842 A1 1.96858 0.00003 0.00024 0.00004 0.00028 1.96886 A2 1.89494 -0.00000 0.00004 0.00001 0.00004 1.89498 A3 1.92026 -0.00000 0.00012 0.00000 0.00012 1.92038 A4 1.90063 -0.00001 -0.00013 -0.00001 -0.00014 1.90049 A5 1.91300 -0.00002 -0.00011 -0.00002 -0.00014 1.91286 A6 1.86326 -0.00000 -0.00017 -0.00002 -0.00019 1.86307 A7 1.93489 -0.00001 0.00001 -0.00007 -0.00006 1.93482 A8 1.93729 0.00002 0.00014 0.00002 0.00016 1.93745 A9 1.93870 0.00002 -0.00010 0.00023 0.00013 1.93883 A10 1.88664 -0.00001 -0.00006 -0.00004 -0.00010 1.88654 A11 1.88215 -0.00001 0.00003 -0.00008 -0.00005 1.88210 A12 1.88197 -0.00002 -0.00003 -0.00006 -0.00008 1.88189 A13 2.18994 0.00001 0.00007 -0.00001 0.00006 2.18999 A14 2.01935 -0.00000 0.00003 -0.00003 -0.00000 2.01935 A15 2.07385 -0.00001 -0.00010 0.00005 -0.00005 2.07381 A16 2.12064 -0.00001 -0.00009 -0.00001 -0.00009 2.12055 A17 2.12282 -0.00000 -0.00004 -0.00000 -0.00005 2.12277 A18 2.03972 0.00002 0.00013 0.00001 0.00014 2.03986 D1 3.10095 0.00000 0.00045 0.00008 0.00053 3.10148 D2 -1.08516 -0.00000 0.00047 -0.00001 0.00047 -1.08469 D3 1.00858 0.00000 0.00047 0.00008 0.00055 1.00913 D4 0.99288 -0.00000 0.00044 0.00006 0.00050 0.99338 D5 3.08997 -0.00000 0.00046 -0.00003 0.00044 3.09040 D6 -1.09948 0.00000 0.00046 0.00006 0.00052 -1.09896 D7 -1.04039 0.00000 0.00056 0.00008 0.00064 -1.03975 D8 1.05670 0.00000 0.00058 -0.00001 0.00057 1.05727 D9 -3.13275 0.00000 0.00058 0.00008 0.00066 -3.13209 D10 2.10761 0.00001 0.00098 0.00026 0.00125 2.10885 D11 -1.02367 -0.00000 0.00075 -0.00025 0.00050 -1.02317 D12 -2.07077 0.00002 0.00109 0.00029 0.00138 -2.06939 D13 1.08114 0.00001 0.00086 -0.00022 0.00064 1.08178 D14 -0.03830 -0.00000 0.00075 0.00025 0.00100 -0.03730 D15 3.11361 -0.00001 0.00052 -0.00027 0.00025 3.11386 D16 0.00723 -0.00001 -0.00078 0.00026 -0.00052 0.00671 D17 -3.13649 -0.00002 -0.00039 -0.00055 -0.00095 -3.13743 D18 3.13821 0.00000 -0.00055 0.00079 0.00024 3.13846 D19 -0.00550 -0.00001 -0.00016 -0.00002 -0.00018 -0.00568 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-5.879728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.501 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3296 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0859 -DE/DX = 0.0 ! ! R11 R(7,9) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7912 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.5718 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.0227 -DE/DX = 0.0 ! ! A4 A(6,1,11) 108.8979 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.607 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.7571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8608 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9985 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0795 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0966 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8392 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8292 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.4742 -DE/DX = 0.0 ! ! A14 A(1,6,10) 115.7002 -DE/DX = 0.0 ! ! A15 A(7,6,10) 118.823 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.504 -DE/DX = 0.0 ! ! A17 A(6,7,9) 121.6284 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.8675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.6711 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1748 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.7876 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 56.888 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 177.0421 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -62.9954 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -59.6097 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 60.5444 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -179.4931 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 120.7569 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) -58.6519 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -118.6464 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 61.9448 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) -2.1944 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) 178.3968 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.4145 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) -179.7074 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 179.8064 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) -0.3154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036628 -0.229583 -0.024546 2 6 0 -0.037511 0.156683 1.460006 3 1 0 0.957135 0.159052 1.911451 4 1 0 -0.469025 1.152756 1.584330 5 1 0 -0.657464 -0.548848 2.019347 6 6 0 -1.314191 -0.300679 -0.674998 7 6 0 -1.706427 0.421868 -1.719894 8 1 0 -1.043100 1.137860 -2.195812 9 1 0 -2.701654 0.323025 -2.137972 10 1 0 -2.016623 -1.003931 -0.229401 11 1 0 0.522396 -1.209299 -0.106688 12 1 0 0.667489 0.481537 -0.565478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535770 0.000000 3 H 2.178635 1.092304 0.000000 4 H 2.180602 1.092622 1.768724 0.000000 5 H 2.182016 1.093150 1.766265 1.766410 0.000000 6 C 1.500952 2.529295 3.472750 2.816264 2.784309 7 C 2.517307 3.601023 4.511130 3.603228 4.003066 8 H 2.783902 3.916494 4.672110 3.823514 4.556453 9 H 3.502876 4.480041 5.459986 4.419119 4.714040 10 H 2.203957 2.849212 3.844349 3.214962 2.666699 11 H 1.096613 2.152656 2.476745 3.069488 2.519581 12 H 1.093747 2.169133 2.514570 2.522671 3.081966 6 7 8 9 10 6 C 0.000000 7 C 1.329560 0.000000 8 H 2.110867 1.085885 0.000000 9 H 2.110534 1.083991 1.848812 0.000000 10 H 1.089280 2.085832 3.066234 2.423370 0.000000 11 H 2.126410 3.198560 3.510609 4.107144 2.550265 12 H 2.133287 2.640400 2.452522 3.721423 3.086102 11 12 11 H 0.000000 12 H 1.757972 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.537052 0.517303 0.307341 2 6 0 -1.730064 -0.242056 -0.291565 3 1 0 -2.636538 0.366276 -0.254620 4 1 0 -1.541624 -0.507317 -1.334614 5 1 0 -1.924315 -1.166252 0.258985 6 6 0 0.721144 -0.300816 0.329292 7 6 0 1.861306 0.020868 -0.274264 8 1 0 1.962716 0.940660 -0.842457 9 1 0 2.733386 -0.620755 -0.221045 10 1 0 0.666880 -1.235999 0.885187 11 1 0 -0.788731 0.809405 1.333935 12 1 0 -0.363774 1.442189 -0.250193 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9320484 4.1294964 4.0292971 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17485 -10.17081 -10.16196 -10.15989 -0.80331 Alpha occ. eigenvalues -- -0.73144 -0.62948 -0.55591 -0.47375 -0.44511 Alpha occ. eigenvalues -- -0.42773 -0.38510 -0.37582 -0.34530 -0.33761 Alpha occ. eigenvalues -- -0.26566 Alpha virt. eigenvalues -- -0.00420 0.01202 0.02680 0.03194 0.03883 Alpha virt. eigenvalues -- 0.05874 0.06772 0.07207 0.07725 0.08359 Alpha virt. eigenvalues -- 0.09899 0.10566 0.11285 0.12914 0.13310 Alpha virt. eigenvalues -- 0.16679 0.17425 0.17778 0.18253 0.18967 Alpha virt. eigenvalues -- 0.22035 0.22927 0.23593 0.24498 0.24913 Alpha virt. eigenvalues -- 0.28599 0.31437 0.34901 0.39282 0.40917 Alpha virt. eigenvalues -- 0.42657 0.43961 0.46574 0.50358 0.51956 Alpha virt. eigenvalues -- 0.53169 0.53942 0.55776 0.58134 0.59742 Alpha virt. eigenvalues -- 0.60302 0.61221 0.63118 0.63471 0.67377 Alpha virt. eigenvalues -- 0.68440 0.70306 0.70976 0.72946 0.75110 Alpha virt. eigenvalues -- 0.77483 0.78830 0.80143 0.82713 0.87018 Alpha virt. eigenvalues -- 0.90925 0.93586 1.00461 1.03121 1.03992 Alpha virt. eigenvalues -- 1.09683 1.12545 1.19980 1.21210 1.25528 Alpha virt. eigenvalues -- 1.29309 1.30643 1.33593 1.34587 1.38630 Alpha virt. eigenvalues -- 1.44664 1.47134 1.49316 1.68186 1.72513 Alpha virt. eigenvalues -- 1.73373 1.74463 1.78162 1.84521 1.88214 Alpha virt. eigenvalues -- 1.97352 2.05571 2.09937 2.13892 2.17218 Alpha virt. eigenvalues -- 2.18921 2.21833 2.26766 2.30295 2.34883 Alpha virt. eigenvalues -- 2.35658 2.38820 2.42956 2.43803 2.49168 Alpha virt. eigenvalues -- 2.56810 2.63465 2.66448 2.67231 2.75290 Alpha virt. eigenvalues -- 2.77198 2.78179 2.83275 2.88670 2.93078 Alpha virt. eigenvalues -- 2.94011 3.03257 3.12952 3.16048 3.20881 Alpha virt. eigenvalues -- 3.21337 3.25039 3.26921 3.28881 3.38191 Alpha virt. eigenvalues -- 3.39564 3.41841 3.45478 3.46481 3.52362 Alpha virt. eigenvalues -- 3.53679 3.58326 3.60981 3.64032 3.65401 Alpha virt. eigenvalues -- 3.73909 3.75872 3.81856 3.90619 4.15268 Alpha virt. eigenvalues -- 4.22548 4.23570 4.27934 4.41887 4.48036 Alpha virt. eigenvalues -- 4.90778 23.77372 23.92996 24.02019 24.15157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981378 0.218000 -0.035563 -0.029720 -0.057777 0.282277 2 C 0.218000 5.067317 0.396483 0.413942 0.440273 -0.032299 3 H -0.035563 0.396483 0.570354 -0.028347 -0.028874 0.021720 4 H -0.029720 0.413942 -0.028347 0.567026 -0.033447 -0.010530 5 H -0.057777 0.440273 -0.028874 -0.033447 0.566606 -0.014388 6 C 0.282277 -0.032299 0.021720 -0.010530 -0.014388 4.859436 7 C -0.014330 0.010440 -0.003267 0.000292 0.003534 0.610581 8 H -0.003450 0.000201 -0.000049 0.000102 0.000043 -0.056102 9 H 0.012047 -0.001645 0.000024 -0.000099 0.000004 -0.035957 10 H -0.044631 0.000773 -0.000419 0.000149 0.003218 0.393554 11 H 0.454751 -0.068166 -0.005136 0.007742 -0.005761 -0.049619 12 H 0.423561 -0.019908 -0.005263 -0.006685 0.007240 -0.072386 7 8 9 10 11 12 1 C -0.014330 -0.003450 0.012047 -0.044631 0.454751 0.423561 2 C 0.010440 0.000201 -0.001645 0.000773 -0.068166 -0.019908 3 H -0.003267 -0.000049 0.000024 -0.000419 -0.005136 -0.005263 4 H 0.000292 0.000102 -0.000099 0.000149 0.007742 -0.006685 5 H 0.003534 0.000043 0.000004 0.003218 -0.005761 0.007240 6 C 0.610581 -0.056102 -0.035957 0.393554 -0.049619 -0.072386 7 C 4.954892 0.419881 0.404973 -0.031338 -0.003160 0.005107 8 H 0.419881 0.566967 -0.038892 0.007596 0.000107 0.004914 9 H 0.404973 -0.038892 0.567051 -0.010094 -0.000446 -0.000007 10 H -0.031338 0.007596 -0.010094 0.585797 -0.003709 0.006963 11 H -0.003160 0.000107 -0.000446 -0.003709 0.597897 -0.039324 12 H 0.005107 0.004914 -0.000007 0.006963 -0.039324 0.595881 Mulliken charges: 1 1 C -0.186543 2 C -0.425409 3 H 0.118339 4 H 0.119574 5 H 0.119330 6 C 0.103714 7 C -0.357607 8 H 0.098685 9 H 0.103042 10 H 0.092142 11 H 0.114826 12 H 0.099907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028189 2 C -0.068165 6 C 0.195857 7 C -0.155880 Electronic spatial extent (au): = 369.1106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5427 Y= 0.0790 Z= 0.1682 Tot= 0.5736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0072 YY= -26.6217 ZZ= -27.7767 XY= -0.5577 XZ= -0.9555 YZ= -1.4058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1280 YY= 0.5135 ZZ= -0.6415 XY= -0.5577 XZ= -0.9555 YZ= -1.4058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7974 YYY= 0.2745 ZZZ= 0.7579 XYY= -0.0242 XXY= -0.6598 XXZ= -1.5840 XZZ= -2.3169 YZZ= 0.4183 YYZ= 0.5610 XYZ= -1.5723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.0473 YYYY= -77.2690 ZZZZ= -68.1043 XXXY= -9.5610 XXXZ= -6.7200 YYYX= -0.0345 YYYZ= -4.4037 ZZZX= -0.9024 ZZZY= -0.8979 XXYY= -74.7772 XXZZ= -79.0635 YYZZ= -23.6372 XXYZ= -3.3024 YYXZ= -1.1258 ZZXY= 0.7103 N-N= 1.170727342076D+02 E-N=-5.979190859020D+02 KE= 1.564821364425D+02 B after Tr= -0.014596 0.063297 0.015459 Rot= 0.999963 -0.002293 0.004895 -0.006688 Ang= -0.99 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.53577024 B2=1.09230419 B3=1.09262184 B4=1.09315049 B5=1.50095214 B6=1.32956001 B7=1.08588481 B8=1.08399114 B9=1.08928021 B10=1.09661335 B11=1.09374748 A1=110.86080032 A2=110.99850356 A3=111.07949947 A4=112.79119324 A5=125.47424348 A6=121.5040068 A7=121.62837373 A8=115.70017056 A9=108.57181677 A10=110.02270879 D1=120.15408918 D2=-119.88344578 D3=177.67108546 D4=120.7569253 D5=0.41445944 D6=-179.7073675 D7=-58.65188644 D8=56.88801932 D9=-59.60967566 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C4H8 1-butene (EtOH) C1\\0,1\C,0.0366284961,-0.2295826158,-0.0245457049\C, -0.0375112121,0.1566825669,1.4600056589\H,0.957134596,0.1590521578,1.9 114506026\H,-0.4690250692,1.1527557513,1.5843298019\H,-0.6574640162,-0 .5488481975,2.0193471127\C,-1.3141914472,-0.3006788325,-0.6749979553\C ,-1.7064267729,0.4218680061,-1.7198938079\H,-1.04309995,1.1378604328,- 2.195812078\H,-2.7016541329,0.323024898,-2.1379719586\H,-2.0166234961, -1.0039314883,-0.2294013979\H,0.522395849,-1.2092987004,-0.1066877059\ H,0.6674891683,0.4815370211,-0.5654775172\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-157.2749174\RMSD=3.192e-09\RMSF=2.888e-05\Dipole=0.145592, -0.0743012,0.1555856\Quadrupole=0.5560322,-0.0319979,-0.5240343,0.5869 555,0.2595505,-1.1206187\PG=C01 [X(C4H8)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 15 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 14:40:28 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-1704971/262082/Gau-140556.chk" ----------------------- C4H8 1-butene (EtOH) C1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0366284961,-0.2295826158,-0.0245457049 C,0,-0.0375112121,0.1566825669,1.4600056589 H,0,0.957134596,0.1590521578,1.9114506026 H,0,-0.4690250692,1.1527557513,1.5843298019 H,0,-0.6574640162,-0.5488481975,2.0193471127 C,0,-1.3141914472,-0.3006788325,-0.6749979553 C,0,-1.7064267729,0.4218680061,-1.7198938079 H,0,-1.04309995,1.1378604328,-2.195812078 H,0,-2.7016541329,0.323024898,-2.1379719586 H,0,-2.0166234961,-1.0039314883,-0.2294013979 H,0,0.522395849,-1.2092987004,-0.1066877059 H,0,0.6674891683,0.4815370211,-0.5654775172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.501 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0932 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3296 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7912 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 108.5718 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.0227 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 108.8979 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.607 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.7571 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8608 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.9985 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0795 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.0966 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.8392 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.8292 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 125.4742 calculate D2E/DX2 analytically ! ! A14 A(1,6,10) 115.7002 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 118.823 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.504 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 121.6284 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.8675 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.6711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.1748 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.7876 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 56.888 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,4) 177.0421 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -62.9954 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -59.6097 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) 60.5444 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -179.4931 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 120.7569 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) -58.6519 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -118.6464 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,10) 61.9448 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,7) -2.1944 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,10) 178.3968 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 0.4145 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,9) -179.7074 calculate D2E/DX2 analytically ! ! D18 D(10,6,7,8) 179.8064 calculate D2E/DX2 analytically ! ! D19 D(10,6,7,9) -0.3154 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 0.036628 -0.229583 -0.024546 2 6 0 -0.037511 0.156683 1.460006 3 1 0 0.957135 0.159052 1.911451 4 1 0 -0.469025 1.152756 1.584330 5 1 0 -0.657464 -0.548848 2.019347 6 6 0 -1.314191 -0.300679 -0.674998 7 6 0 -1.706427 0.421868 -1.719894 8 1 0 -1.043100 1.137860 -2.195812 9 1 0 -2.701654 0.323025 -2.137972 10 1 0 -2.016623 -1.003931 -0.229401 11 1 0 0.522396 -1.209299 -0.106688 12 1 0 0.667489 0.481537 -0.565478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535770 0.000000 3 H 2.178635 1.092304 0.000000 4 H 2.180602 1.092622 1.768724 0.000000 5 H 2.182016 1.093150 1.766265 1.766410 0.000000 6 C 1.500952 2.529295 3.472750 2.816264 2.784309 7 C 2.517307 3.601023 4.511130 3.603228 4.003066 8 H 2.783902 3.916494 4.672110 3.823514 4.556453 9 H 3.502876 4.480041 5.459986 4.419119 4.714040 10 H 2.203957 2.849212 3.844349 3.214962 2.666699 11 H 1.096613 2.152656 2.476745 3.069488 2.519581 12 H 1.093747 2.169133 2.514570 2.522671 3.081966 6 7 8 9 10 6 C 0.000000 7 C 1.329560 0.000000 8 H 2.110867 1.085885 0.000000 9 H 2.110534 1.083991 1.848812 0.000000 10 H 1.089280 2.085832 3.066234 2.423370 0.000000 11 H 2.126410 3.198560 3.510609 4.107144 2.550265 12 H 2.133287 2.640400 2.452522 3.721423 3.086102 11 12 11 H 0.000000 12 H 1.757972 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 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 -0.537052 0.517303 0.307341 2 6 0 -1.730064 -0.242056 -0.291565 3 1 0 -2.636538 0.366276 -0.254620 4 1 0 -1.541624 -0.507317 -1.334614 5 1 0 -1.924315 -1.166252 0.258985 6 6 0 0.721144 -0.300816 0.329292 7 6 0 1.861306 0.020868 -0.274264 8 1 0 1.962716 0.940660 -0.842457 9 1 0 2.733386 -0.620755 -0.221045 10 1 0 0.666880 -1.235999 0.885187 11 1 0 -0.788731 0.809405 1.333935 12 1 0 -0.363774 1.442189 -0.250193 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9320484 4.1294964 4.0292971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.0727342076 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.537052 0.517303 0.307341 2 C 2 1.9255 1.100 -1.730064 -0.242056 -0.291565 3 H 3 1.4430 1.100 -2.636538 0.366276 -0.254620 4 H 4 1.4430 1.100 -1.541624 -0.507317 -1.334614 5 H 5 1.4430 1.100 -1.924315 -1.166252 0.258985 6 C 6 1.9255 1.100 0.721144 -0.300816 0.329292 7 C 7 1.9255 1.100 1.861306 0.020868 -0.274264 8 H 8 1.4430 1.100 1.962716 0.940660 -0.842457 9 H 9 1.4430 1.100 2.733386 -0.620755 -0.221045 10 H 10 1.4430 1.100 0.666880 -1.235999 0.885187 11 H 11 1.4430 1.100 -0.788731 0.809405 1.333935 12 H 12 1.4430 1.100 -0.363774 1.442189 -0.250193 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.31D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262082/Gau-140556.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=90877073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 896 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 814 98. Error on total polarization charges = 0.01329 SCF Done: E(RB3LYP) = -157.274917415 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.46749692D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=90833178. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.74D-15 2.56D-09 XBig12= 5.16D+01 5.15D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.74D-15 2.56D-09 XBig12= 5.20D+00 5.35D-01. 36 vectors produced by pass 2 Test12= 5.74D-15 2.56D-09 XBig12= 8.88D-02 5.11D-02. 36 vectors produced by pass 3 Test12= 5.74D-15 2.56D-09 XBig12= 1.92D-04 2.45D-03. 36 vectors produced by pass 4 Test12= 5.74D-15 2.56D-09 XBig12= 2.54D-07 8.25D-05. 15 vectors produced by pass 5 Test12= 5.74D-15 2.56D-09 XBig12= 2.96D-10 2.07D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.56D-09 XBig12= 3.13D-13 8.66D-08. 1 vectors produced by pass 7 Test12= 5.74D-15 2.56D-09 XBig12= 3.71D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 199 with 39 vectors. Isotropic polarizability for W= 0.000000 65.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17485 -10.17081 -10.16196 -10.15989 -0.80331 Alpha occ. eigenvalues -- -0.73144 -0.62948 -0.55591 -0.47375 -0.44511 Alpha occ. eigenvalues -- -0.42773 -0.38510 -0.37582 -0.34530 -0.33761 Alpha occ. eigenvalues -- -0.26566 Alpha virt. eigenvalues -- -0.00420 0.01202 0.02680 0.03194 0.03883 Alpha virt. eigenvalues -- 0.05874 0.06772 0.07207 0.07725 0.08359 Alpha virt. eigenvalues -- 0.09899 0.10566 0.11285 0.12914 0.13310 Alpha virt. eigenvalues -- 0.16679 0.17425 0.17778 0.18253 0.18967 Alpha virt. eigenvalues -- 0.22035 0.22927 0.23593 0.24498 0.24913 Alpha virt. eigenvalues -- 0.28599 0.31437 0.34901 0.39282 0.40917 Alpha virt. eigenvalues -- 0.42657 0.43961 0.46574 0.50358 0.51956 Alpha virt. eigenvalues -- 0.53169 0.53942 0.55776 0.58134 0.59742 Alpha virt. eigenvalues -- 0.60302 0.61221 0.63118 0.63471 0.67377 Alpha virt. eigenvalues -- 0.68440 0.70306 0.70976 0.72946 0.75110 Alpha virt. eigenvalues -- 0.77483 0.78830 0.80143 0.82713 0.87018 Alpha virt. eigenvalues -- 0.90925 0.93586 1.00461 1.03121 1.03992 Alpha virt. eigenvalues -- 1.09683 1.12545 1.19980 1.21210 1.25528 Alpha virt. eigenvalues -- 1.29309 1.30643 1.33593 1.34587 1.38630 Alpha virt. eigenvalues -- 1.44664 1.47134 1.49316 1.68186 1.72513 Alpha virt. eigenvalues -- 1.73373 1.74463 1.78162 1.84521 1.88214 Alpha virt. eigenvalues -- 1.97352 2.05571 2.09937 2.13892 2.17218 Alpha virt. eigenvalues -- 2.18921 2.21833 2.26766 2.30295 2.34883 Alpha virt. eigenvalues -- 2.35658 2.38820 2.42956 2.43803 2.49168 Alpha virt. eigenvalues -- 2.56810 2.63465 2.66448 2.67231 2.75290 Alpha virt. eigenvalues -- 2.77198 2.78179 2.83275 2.88670 2.93078 Alpha virt. eigenvalues -- 2.94011 3.03257 3.12952 3.16048 3.20881 Alpha virt. eigenvalues -- 3.21337 3.25039 3.26921 3.28881 3.38191 Alpha virt. eigenvalues -- 3.39564 3.41841 3.45478 3.46481 3.52362 Alpha virt. eigenvalues -- 3.53679 3.58326 3.60981 3.64032 3.65401 Alpha virt. eigenvalues -- 3.73909 3.75872 3.81856 3.90619 4.15268 Alpha virt. eigenvalues -- 4.22548 4.23570 4.27934 4.41887 4.48036 Alpha virt. eigenvalues -- 4.90778 23.77372 23.92996 24.02019 24.15157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981377 0.218000 -0.035563 -0.029720 -0.057777 0.282277 2 C 0.218000 5.067317 0.396483 0.413942 0.440273 -0.032299 3 H -0.035563 0.396483 0.570354 -0.028347 -0.028874 0.021720 4 H -0.029720 0.413942 -0.028347 0.567027 -0.033447 -0.010530 5 H -0.057777 0.440273 -0.028874 -0.033447 0.566606 -0.014388 6 C 0.282277 -0.032299 0.021720 -0.010530 -0.014388 4.859436 7 C -0.014330 0.010440 -0.003267 0.000292 0.003534 0.610581 8 H -0.003450 0.000201 -0.000049 0.000102 0.000043 -0.056102 9 H 0.012047 -0.001645 0.000024 -0.000099 0.000004 -0.035957 10 H -0.044631 0.000773 -0.000419 0.000149 0.003218 0.393554 11 H 0.454751 -0.068166 -0.005136 0.007742 -0.005761 -0.049619 12 H 0.423561 -0.019908 -0.005263 -0.006685 0.007240 -0.072386 7 8 9 10 11 12 1 C -0.014330 -0.003450 0.012047 -0.044631 0.454751 0.423561 2 C 0.010440 0.000201 -0.001645 0.000773 -0.068166 -0.019908 3 H -0.003267 -0.000049 0.000024 -0.000419 -0.005136 -0.005263 4 H 0.000292 0.000102 -0.000099 0.000149 0.007742 -0.006685 5 H 0.003534 0.000043 0.000004 0.003218 -0.005761 0.007240 6 C 0.610581 -0.056102 -0.035957 0.393554 -0.049619 -0.072386 7 C 4.954893 0.419881 0.404973 -0.031338 -0.003160 0.005107 8 H 0.419881 0.566967 -0.038892 0.007596 0.000107 0.004914 9 H 0.404973 -0.038892 0.567051 -0.010094 -0.000446 -0.000007 10 H -0.031338 0.007596 -0.010094 0.585797 -0.003709 0.006963 11 H -0.003160 0.000107 -0.000446 -0.003709 0.597897 -0.039324 12 H 0.005107 0.004914 -0.000007 0.006963 -0.039324 0.595881 Mulliken charges: 1 1 C -0.186543 2 C -0.425409 3 H 0.118339 4 H 0.119574 5 H 0.119330 6 C 0.103714 7 C -0.357607 8 H 0.098685 9 H 0.103042 10 H 0.092142 11 H 0.114825 12 H 0.099907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028189 2 C -0.068165 6 C 0.195856 7 C -0.155880 APT charges: 1 1 C 0.113296 2 C 0.106022 3 H -0.042760 4 H -0.027357 5 H -0.028271 6 C 0.088451 7 C -0.186502 8 H 0.034181 9 H 0.034761 10 H 0.006102 11 H -0.049009 12 H -0.048914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015373 2 C 0.007634 6 C 0.094553 7 C -0.117560 Electronic spatial extent (au): = 369.1107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5427 Y= 0.0790 Z= 0.1682 Tot= 0.5736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0072 YY= -26.6217 ZZ= -27.7767 XY= -0.5577 XZ= -0.9555 YZ= -1.4058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1280 YY= 0.5135 ZZ= -0.6415 XY= -0.5577 XZ= -0.9555 YZ= -1.4058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7974 YYY= 0.2745 ZZZ= 0.7579 XYY= -0.0241 XXY= -0.6598 XXZ= -1.5840 XZZ= -2.3169 YZZ= 0.4183 YYZ= 0.5610 XYZ= -1.5723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.0473 YYYY= -77.2690 ZZZZ= -68.1043 XXXY= -9.5610 XXXZ= -6.7200 YYYX= -0.0345 YYYZ= -4.4037 ZZZX= -0.9024 ZZZY= -0.8979 XXYY= -74.7772 XXZZ= -79.0635 YYZZ= -23.6372 XXYZ= -3.3024 YYXZ= -1.1258 ZZXY= 0.7103 N-N= 1.170727342076D+02 E-N=-5.979190821148D+02 KE= 1.564821351917D+02 Exact polarizability: 80.045 2.532 57.827 -6.899 -2.076 57.842 Approx polarizability: 83.058 3.675 62.988 -10.001 -3.417 64.574 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.0825 -9.1263 -0.0005 0.0002 0.0003 4.5147 Low frequencies --- 110.0502 228.7498 317.3456 Diagonal vibrational polarizability: 1.5791671 1.7008461 3.6938566 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 110.0446 228.7496 317.3455 Red. masses -- 2.2491 1.0869 1.8022 Frc consts -- 0.0160 0.0335 0.1069 IR Inten -- 0.1086 0.0690 1.0787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.13 -0.01 0.03 -0.04 -0.03 0.14 0.06 2 6 0.11 -0.00 -0.12 -0.01 -0.02 0.01 0.13 -0.08 0.02 3 1 0.05 -0.08 -0.14 -0.15 -0.26 0.52 0.00 -0.26 -0.15 4 1 0.26 0.17 -0.13 -0.26 0.43 -0.15 0.32 -0.17 0.08 5 1 0.12 -0.10 -0.28 0.39 -0.28 -0.29 0.27 -0.06 0.11 6 6 0.02 0.07 0.16 -0.01 0.03 -0.00 -0.10 0.05 -0.08 7 6 -0.11 -0.07 -0.15 0.03 -0.04 0.03 -0.02 -0.06 0.01 8 1 -0.24 -0.21 -0.40 0.09 -0.08 -0.03 0.24 0.07 0.27 9 1 -0.09 -0.04 -0.16 -0.00 -0.07 0.11 -0.21 -0.33 -0.17 10 1 0.13 0.20 0.41 -0.04 0.06 0.05 -0.30 -0.11 -0.38 11 1 -0.16 -0.11 0.13 0.01 0.05 -0.04 -0.04 0.05 0.08 12 1 -0.01 0.07 0.24 -0.03 0.02 -0.07 -0.09 0.17 0.09 4 5 6 A A A Frequencies -- 433.9134 652.8571 797.3534 Red. masses -- 1.9976 1.4699 1.1806 Frc consts -- 0.2216 0.3691 0.4422 IR Inten -- 1.2187 18.0933 5.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.06 0.01 0.01 -0.01 -0.05 -0.01 0.09 2 6 -0.11 -0.02 -0.02 0.08 0.03 0.03 -0.02 -0.01 0.04 3 1 -0.05 0.06 -0.11 0.01 -0.07 -0.04 -0.03 -0.01 -0.23 4 1 -0.05 -0.08 0.01 0.14 -0.04 0.06 0.39 0.28 0.03 5 1 -0.23 0.02 0.01 0.17 0.04 0.09 -0.19 -0.17 -0.31 6 6 0.05 0.15 -0.07 -0.09 -0.06 -0.14 -0.00 -0.02 -0.05 7 6 0.17 -0.07 -0.01 -0.04 0.01 0.03 0.02 0.01 -0.01 8 1 0.46 -0.21 -0.19 -0.17 -0.20 -0.32 0.09 -0.04 -0.07 9 1 0.02 -0.24 0.26 0.16 0.32 0.60 0.03 0.03 0.16 10 1 0.09 0.21 0.04 -0.01 0.16 0.24 0.11 -0.00 -0.01 11 1 -0.08 -0.34 0.16 0.17 -0.24 0.11 0.20 0.48 0.01 12 1 -0.31 0.16 0.30 -0.00 0.14 0.20 -0.07 -0.27 -0.36 7 8 9 A A A Frequencies -- 855.6318 941.1102 990.1745 Red. masses -- 1.9441 1.3366 1.2356 Frc consts -- 0.8386 0.6975 0.7137 IR Inten -- 3.7507 77.5991 3.6501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.04 0.00 0.00 0.00 0.05 -0.02 0.04 2 6 -0.13 0.01 -0.05 0.00 -0.00 -0.00 -0.06 0.02 -0.05 3 1 -0.43 -0.42 -0.22 0.01 0.02 0.02 -0.23 -0.24 -0.04 4 1 0.08 -0.16 0.03 -0.03 -0.01 -0.01 -0.06 -0.18 0.00 5 1 0.25 -0.01 0.07 -0.01 0.01 0.01 0.23 0.05 0.12 6 6 0.08 -0.12 0.02 0.01 0.02 0.04 -0.01 -0.01 0.01 7 6 0.10 -0.04 -0.01 -0.05 -0.08 -0.14 -0.06 0.07 -0.02 8 1 -0.28 0.03 0.03 0.23 0.35 0.61 0.40 -0.07 -0.15 9 1 0.35 0.29 -0.18 0.19 0.30 0.53 -0.30 -0.24 0.29 10 1 0.03 -0.09 0.07 0.02 0.03 0.04 0.32 -0.10 -0.10 11 1 -0.03 0.10 0.06 -0.04 0.00 -0.01 0.01 0.11 -0.00 12 1 0.09 0.19 0.13 0.01 -0.00 0.00 0.44 -0.09 0.05 10 11 12 A A A Frequencies -- 1015.1932 1033.1200 1092.6531 Red. masses -- 2.0400 1.2012 1.6892 Frc consts -- 1.2387 0.7554 1.1882 IR Inten -- 4.4783 16.7097 7.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 0.02 -0.06 -0.03 -0.03 -0.00 -0.11 -0.14 2 6 -0.13 -0.12 -0.03 0.03 0.06 0.02 -0.05 0.10 0.09 3 1 -0.06 -0.01 -0.14 -0.05 -0.07 -0.02 -0.28 -0.25 -0.31 4 1 -0.02 0.03 -0.06 0.10 -0.00 0.05 0.50 0.12 0.17 5 1 -0.30 -0.19 -0.22 0.17 0.05 0.06 0.23 -0.07 -0.10 6 6 -0.04 0.05 -0.04 -0.02 -0.05 -0.06 0.03 0.07 0.08 7 6 -0.05 -0.00 0.03 0.01 0.01 0.01 -0.02 -0.01 -0.01 8 1 -0.06 0.11 0.21 0.17 0.19 0.33 -0.03 0.01 0.03 9 1 -0.11 -0.09 -0.15 -0.13 -0.21 -0.31 -0.05 -0.04 -0.03 10 1 -0.15 0.29 0.35 0.31 0.33 0.62 -0.16 -0.08 -0.19 11 1 0.54 -0.12 0.15 -0.04 -0.05 -0.02 0.38 -0.32 0.03 12 1 0.10 0.13 0.10 -0.05 -0.05 -0.04 -0.08 0.04 0.08 13 14 15 A A A Frequencies -- 1197.7655 1289.5026 1320.7531 Red. masses -- 1.9161 1.1686 1.2628 Frc consts -- 1.6196 1.1449 1.2978 IR Inten -- 0.5252 0.1320 0.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 0.11 0.02 -0.01 -0.03 -0.04 0.02 -0.03 2 6 -0.00 0.06 -0.08 -0.03 -0.03 0.08 0.01 -0.02 0.00 3 1 -0.13 -0.15 0.11 0.02 0.05 -0.12 0.07 0.06 -0.00 4 1 -0.09 -0.24 -0.01 0.21 0.18 0.07 -0.01 0.06 -0.02 5 1 0.29 0.15 0.19 -0.09 -0.15 -0.15 -0.03 -0.01 0.01 6 6 -0.07 0.15 -0.06 -0.04 0.03 -0.03 0.00 0.08 -0.04 7 6 0.05 -0.07 0.02 0.03 -0.01 -0.00 -0.03 -0.08 0.06 8 1 -0.31 0.03 0.09 0.00 -0.00 -0.00 -0.40 0.01 0.15 9 1 0.23 0.17 -0.18 0.10 0.08 -0.07 0.00 -0.02 -0.00 10 1 -0.31 0.20 -0.00 -0.05 0.07 0.03 0.80 -0.09 -0.25 11 1 0.12 0.21 0.03 -0.60 -0.06 -0.17 0.19 0.00 0.03 12 1 0.31 -0.36 -0.15 0.61 0.01 0.18 0.17 0.06 0.09 16 17 18 A A A Frequencies -- 1343.2899 1402.6545 1453.5663 Red. masses -- 1.3944 1.2187 1.1835 Frc consts -- 1.4825 1.4127 1.4733 IR Inten -- 3.8101 1.9510 2.3502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.01 -0.04 0.01 0.01 0.00 0.05 0.02 0.00 2 6 0.05 -0.05 -0.00 -0.11 -0.07 -0.06 0.00 0.01 0.00 3 1 0.13 0.08 0.06 0.26 0.44 0.25 -0.03 -0.04 -0.04 4 1 -0.11 0.09 -0.06 0.51 0.22 -0.00 -0.06 -0.07 0.01 5 1 -0.15 0.03 0.05 0.44 0.09 0.36 0.00 -0.03 -0.07 6 6 -0.02 -0.02 0.05 -0.01 -0.01 0.01 -0.10 0.01 0.03 7 6 0.03 0.02 -0.03 0.00 0.00 -0.00 -0.03 -0.03 0.03 8 1 0.27 -0.01 -0.06 0.07 -0.02 -0.02 0.53 -0.16 -0.11 9 1 0.09 0.08 -0.13 0.03 0.04 -0.03 0.35 0.43 -0.37 10 1 -0.19 -0.00 0.07 0.01 -0.02 -0.00 0.30 -0.08 -0.08 11 1 0.59 0.03 0.15 0.03 -0.04 0.02 -0.00 -0.21 0.05 12 1 0.58 0.02 0.20 -0.03 -0.01 -0.04 -0.13 -0.08 -0.19 19 20 21 A A A Frequencies -- 1473.1265 1487.7147 1497.9731 Red. masses -- 1.0651 1.0400 1.0837 Frc consts -- 1.3618 1.3562 1.4327 IR Inten -- 5.4046 9.3718 11.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.01 0.00 -0.02 0.04 -0.06 -0.01 2 6 -0.02 0.02 0.00 0.01 0.02 -0.05 0.02 -0.04 -0.01 3 1 0.11 0.18 0.07 -0.15 -0.27 0.63 -0.15 -0.25 -0.19 4 1 0.03 -0.34 0.09 0.46 -0.14 0.09 -0.07 0.53 -0.16 5 1 0.16 -0.19 -0.27 -0.49 0.13 0.01 -0.15 0.28 0.44 6 6 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 7 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 8 1 0.11 -0.03 -0.01 0.02 -0.01 -0.00 0.09 -0.03 -0.01 9 1 0.06 0.08 -0.08 0.01 0.02 -0.02 0.05 0.07 -0.07 10 1 0.04 0.00 0.01 0.04 -0.00 -0.01 0.03 0.01 0.00 11 1 0.07 0.54 -0.16 -0.03 0.01 -0.03 -0.03 0.32 -0.13 12 1 -0.15 0.29 0.48 0.01 0.05 0.05 -0.16 0.16 0.27 22 23 24 A A A Frequencies -- 1691.5488 3002.1859 3020.7709 Red. masses -- 4.4574 1.0649 1.0344 Frc consts -- 7.5146 5.6548 5.5612 IR Inten -- 27.4735 36.8901 48.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 0.01 -0.04 -0.05 0.00 -0.00 -0.00 2 6 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.03 -0.02 3 1 0.01 0.04 0.01 0.04 -0.03 -0.00 0.44 -0.31 -0.02 4 1 0.03 0.00 0.01 0.01 -0.02 -0.07 -0.11 0.13 0.55 5 1 0.02 -0.01 0.00 -0.00 0.00 0.00 0.10 0.52 -0.32 6 6 0.38 0.04 -0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.32 -0.08 0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.41 -0.29 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 9 1 -0.01 0.39 -0.21 -0.01 0.01 -0.00 0.00 -0.00 0.00 10 1 -0.36 0.23 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 11 1 -0.12 0.04 -0.01 -0.22 0.23 0.86 -0.00 0.00 0.01 12 1 0.18 -0.05 -0.01 0.06 0.30 -0.20 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 3045.3033 3082.2030 3085.9602 Red. masses -- 1.0957 1.1022 1.1025 Frc consts -- 5.9868 6.1694 6.1858 IR Inten -- 13.7422 60.3577 55.9247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.06 -0.01 -0.02 0.02 -0.00 0.00 0.01 2 6 0.00 0.01 -0.02 0.00 -0.06 0.07 -0.06 0.05 0.05 3 1 0.05 -0.03 -0.01 -0.27 0.17 0.03 0.64 -0.44 -0.02 4 1 -0.04 0.05 0.17 0.09 -0.13 -0.47 0.10 -0.14 -0.59 5 1 -0.04 -0.19 0.11 0.13 0.63 -0.37 -0.03 -0.07 0.06 6 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 9 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 10 1 -0.01 -0.10 0.06 -0.01 -0.08 0.05 -0.00 -0.02 0.01 11 1 0.08 -0.10 -0.30 0.03 -0.03 -0.11 0.02 -0.03 -0.09 12 1 0.14 0.75 -0.46 0.04 0.22 -0.13 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 3107.4015 3119.5122 3200.2576 Red. masses -- 1.0811 1.0673 1.1154 Frc consts -- 6.1504 6.1195 6.7305 IR Inten -- 47.2365 6.5529 24.8029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 5 1 0.01 0.05 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 6 -0.01 -0.07 0.04 0.01 0.02 -0.02 0.00 0.01 -0.01 7 6 -0.02 0.00 0.01 -0.05 -0.03 0.03 -0.05 0.08 -0.03 8 1 0.01 0.16 -0.10 0.06 0.66 -0.40 -0.06 -0.50 0.31 9 1 0.23 -0.17 0.02 0.44 -0.33 0.03 0.63 -0.46 0.04 10 1 0.04 0.79 -0.47 -0.02 -0.26 0.16 -0.01 -0.10 0.06 11 1 0.02 -0.02 -0.05 -0.01 0.01 0.02 -0.00 0.00 0.01 12 1 0.02 0.10 -0.06 -0.00 -0.01 0.01 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 78.699520 437.036633 447.904721 X 0.999991 0.001164 -0.004102 Y -0.002162 0.967565 -0.252612 Z 0.003675 0.252619 0.967559 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.10056 0.19818 0.19338 Rotational constants (GHZ): 22.93205 4.12950 4.02930 Zero-point vibrational energy 282854.8 (Joules/Mol) 67.60393 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.33 329.12 456.59 624.30 939.32 (Kelvin) 1147.21 1231.06 1354.05 1424.64 1460.64 1486.43 1572.08 1723.32 1855.31 1900.27 1932.69 2018.11 2091.36 2119.50 2140.49 2155.25 2433.76 4319.48 4346.22 4381.51 4434.60 4440.01 4470.86 4488.28 4604.46 Zero-point correction= 0.107734 (Hartree/Particle) Thermal correction to Energy= 0.113008 Thermal correction to Enthalpy= 0.113953 Thermal correction to Gibbs Free Energy= 0.080241 Sum of electronic and zero-point Energies= -157.167184 Sum of electronic and thermal Energies= -157.161909 Sum of electronic and thermal Enthalpies= -157.160965 Sum of electronic and thermal Free Energies= -157.194677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.914 17.795 70.953 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.247 Vibrational 69.136 11.833 8.712 Vibration 1 0.606 1.941 3.268 Vibration 2 0.651 1.797 1.889 Vibration 3 0.704 1.640 1.324 Vibration 4 0.795 1.396 0.846 Q Log10(Q) Ln(Q) Total Bot 0.123571D-36 -36.908083 -84.984001 Total V=0 0.442531D+13 12.645944 29.118361 Vib (Bot) 0.168566D-48 -48.773230 -112.304512 Vib (Bot) 1 0.186115D+01 0.269782 0.621195 Vib (Bot) 2 0.861490D+00 -0.064750 -0.149091 Vib (Bot) 3 0.593295D+00 -0.226729 -0.522063 Vib (Bot) 4 0.400322D+00 -0.397590 -0.915485 Vib (V=0) 0.603666D+01 0.780797 1.797850 Vib (V=0) 1 0.242714D+01 0.385096 0.886715 Vib (V=0) 2 0.149608D+01 0.174953 0.402845 Vib (V=0) 3 0.127589D+01 0.105812 0.243641 Vib (V=0) 4 0.114051D+01 0.057101 0.131479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.444307D+05 4.647683 10.701686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045764 0.000006423 0.000104066 2 6 0.000000364 -0.000026418 -0.000094064 3 1 0.000000211 0.000003166 -0.000000206 4 1 0.000000306 -0.000004554 0.000013386 5 1 0.000002216 0.000007310 0.000012456 6 6 -0.000003583 0.000011088 0.000003549 7 6 0.000008381 0.000025304 -0.000015052 8 1 -0.000019292 -0.000035543 0.000031578 9 1 0.000012144 -0.000015417 -0.000000882 10 1 0.000031067 0.000028478 -0.000025173 11 1 0.000004225 -0.000001797 -0.000011668 12 1 0.000009724 0.000001959 -0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104066 RMS 0.000028881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072615 RMS 0.000018268 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 --- 0.00229 0.00251 0.01929 0.03110 0.03834 Eigenvalues --- 0.04031 0.04287 0.04501 0.04539 0.07682 Eigenvalues --- 0.10362 0.10556 0.11349 0.11973 0.12858 Eigenvalues --- 0.13552 0.15580 0.16835 0.19654 0.27869 Eigenvalues --- 0.30237 0.32247 0.32954 0.33099 0.33417 Eigenvalues --- 0.34122 0.34356 0.35117 0.35575 0.61398 Angle between quadratic step and forces= 69.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060606 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90219 -0.00007 0.00000 -0.00038 -0.00038 2.90181 R2 2.83639 -0.00002 0.00000 -0.00006 -0.00006 2.83633 R3 2.07230 0.00000 0.00000 0.00004 0.00004 2.07234 R4 2.06688 0.00002 0.00000 0.00007 0.00007 2.06695 R5 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R6 2.06476 -0.00000 0.00000 0.00001 0.00001 2.06476 R7 2.06576 -0.00000 0.00000 0.00001 0.00001 2.06576 R8 2.51250 -0.00003 0.00000 -0.00003 -0.00003 2.51247 R9 2.05844 -0.00005 0.00000 -0.00013 -0.00013 2.05831 R10 2.05202 -0.00005 0.00000 -0.00014 -0.00014 2.05188 R11 2.04845 -0.00001 0.00000 -0.00003 -0.00003 2.04842 A1 1.96858 0.00003 0.00000 0.00036 0.00036 1.96893 A2 1.89494 -0.00000 0.00000 0.00007 0.00007 1.89501 A3 1.92026 -0.00000 0.00000 0.00009 0.00009 1.92034 A4 1.90063 -0.00001 0.00000 -0.00018 -0.00018 1.90044 A5 1.91300 -0.00002 0.00000 -0.00014 -0.00014 1.91286 A6 1.86326 -0.00000 0.00000 -0.00022 -0.00022 1.86304 A7 1.93489 -0.00001 0.00000 -0.00005 -0.00005 1.93484 A8 1.93729 0.00002 0.00000 0.00018 0.00018 1.93747 A9 1.93870 0.00002 0.00000 0.00020 0.00020 1.93890 A10 1.88664 -0.00001 0.00000 -0.00013 -0.00013 1.88651 A11 1.88215 -0.00001 0.00000 -0.00009 -0.00009 1.88206 A12 1.88197 -0.00002 0.00000 -0.00012 -0.00012 1.88185 A13 2.18994 0.00001 0.00000 0.00005 0.00005 2.18999 A14 2.01935 -0.00000 0.00000 0.00000 0.00000 2.01935 A15 2.07385 -0.00001 0.00000 -0.00005 -0.00005 2.07380 A16 2.12064 -0.00001 0.00000 -0.00011 -0.00011 2.12054 A17 2.12282 -0.00000 0.00000 -0.00004 -0.00004 2.12277 A18 2.03972 0.00002 0.00000 0.00015 0.00015 2.03987 D1 3.10095 0.00000 0.00000 0.00049 0.00049 3.10144 D2 -1.08516 -0.00000 0.00000 0.00042 0.00042 -1.08474 D3 1.00858 0.00000 0.00000 0.00051 0.00051 1.00909 D4 0.99288 -0.00000 0.00000 0.00045 0.00045 0.99333 D5 3.08997 -0.00000 0.00000 0.00037 0.00037 3.09034 D6 -1.09948 0.00000 0.00000 0.00046 0.00046 -1.09901 D7 -1.04039 0.00000 0.00000 0.00063 0.00063 -1.03976 D8 1.05670 0.00000 0.00000 0.00055 0.00055 1.05725 D9 -3.13275 0.00000 0.00000 0.00064 0.00064 -3.13210 D10 2.10761 0.00001 0.00000 0.00098 0.00098 2.10858 D11 -1.02367 -0.00000 0.00000 0.00044 0.00044 -1.02323 D12 -2.07077 0.00002 0.00000 0.00117 0.00117 -2.06960 D13 1.08114 0.00001 0.00000 0.00063 0.00063 1.08177 D14 -0.03830 -0.00000 0.00000 0.00072 0.00072 -0.03758 D15 3.11361 -0.00001 0.00000 0.00018 0.00018 3.11379 D16 0.00723 -0.00001 0.00000 -0.00044 -0.00044 0.00680 D17 -3.13649 -0.00002 0.00000 -0.00071 -0.00071 -3.13720 D18 3.13821 0.00000 0.00000 0.00012 0.00012 3.13833 D19 -0.00550 -0.00001 0.00000 -0.00015 -0.00015 -0.00566 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-5.987320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.501 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3296 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0859 -DE/DX = 0.0 ! ! R11 R(7,9) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7912 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.5718 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.0227 -DE/DX = 0.0 ! ! A4 A(6,1,11) 108.8979 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.607 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.7571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8608 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9985 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0795 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0966 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8392 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8292 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.4742 -DE/DX = 0.0 ! ! A14 A(1,6,10) 115.7002 -DE/DX = 0.0 ! ! A15 A(7,6,10) 118.823 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.504 -DE/DX = 0.0 ! ! A17 A(6,7,9) 121.6284 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.8675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.6711 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1748 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.7876 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 56.888 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 177.0421 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -62.9954 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -59.6097 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 60.5444 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -179.4931 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 120.7569 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) -58.6519 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -118.6464 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 61.9448 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) -2.1944 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) 178.3968 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.4145 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) -179.7074 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 179.8064 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) -0.3154 -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 0.225665D+00 0.573583D+00 0.191327D+01 x 0.145592D+00 0.370058D+00 0.123438D+01 y -0.743013D-01 -0.188855D+00 -0.629952D+00 z 0.155586D+00 0.395460D+00 0.131911D+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 0.652379D+02 0.966726D+01 0.107563D+02 aniso 0.258504D+02 0.383064D+01 0.426216D+01 xx 0.621379D+02 0.920789D+01 0.102452D+02 yx -0.279497D+01 -0.414172D+00 -0.460829D+00 yy 0.595663D+02 0.882681D+01 0.982115D+01 zx 0.924340D+01 0.136973D+01 0.152403D+01 zy -0.837475D+01 -0.124101D+01 -0.138081D+01 zz 0.740096D+02 0.109671D+02 0.122025D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02753983 -0.41257839 0.15552362 6 -1.79622124 1.17659204 1.75899222 1 -0.92954127 1.69800609 3.55836217 1 -2.32565963 2.91293841 0.77511532 1 -3.52870488 0.12960269 2.17088743 6 -1.12008373 -1.26398491 -2.29461243 6 -0.23307063 -0.72951781 -4.58376740 1 1.46196050 0.39818456 -4.84060008 1 -1.16418208 -1.40091938 -6.28034749 1 -2.83081113 -2.39731526 -2.13288885 1 0.58670120 -2.08086104 1.25032692 1 1.75444085 0.65834097 -0.22256462 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.225665D+00 0.573583D+00 0.191327D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.225665D+00 0.573583D+00 0.191327D+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 0.652379D+02 0.966726D+01 0.107563D+02 aniso 0.258504D+02 0.383064D+01 0.426216D+01 xx 0.588792D+02 0.872500D+01 0.970788D+01 yx 0.141367D+01 0.209484D+00 0.233082D+00 yy 0.561193D+02 0.831602D+01 0.925282D+01 zx -0.625718D+01 -0.927218D+00 -0.103167D+01 zy 0.184736D+00 0.273751D-01 0.304589D-01 zz 0.807152D+02 0.119608D+02 0.133081D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 1-butene (EtOH) C1\\0,1\C,0.0366284961,-0.2295826158,- 0.0245457049\C,-0.0375112121,0.1566825669,1.4600056589\H,0.957134596,0 .1590521578,1.9114506026\H,-0.4690250692,1.1527557513,1.5843298019\H,- 0.6574640162,-0.5488481975,2.0193471127\C,-1.3141914472,-0.3006788325, 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ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 9 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 14:41:05 2025.