Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135425/Gau-1981748.inp" -scrdir="/scratch/webmo-1704971/135425/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981749. 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 31-May-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C5H10 1-pentene --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53088 B2 1.53813 B3 1.51552 B4 1.34292 B5 1.08796 B6 1.10443 B7 1.107 B8 1.10506 B9 1.10212 B10 1.10184 B11 1.10156 B12 1.09682 B13 1.09721 B14 1.10003 A1 113.02428 A2 113.35512 A3 125.02718 A4 121.02774 A5 122.53464 A6 115.7486 A7 108.30641 A8 110.07284 A9 109.63695 A10 109.48824 A11 111.34892 A12 111.1439 A13 111.22427 D1 -178.47324 D2 -167.36113 D3 -178.33532 D4 1.30886 D5 14.03325 D6 -57.06233 D7 58.05766 D8 122.32991 D9 -121.66498 D10 178.60576 D11 -61.15373 D12 58.59174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 estimate D2E/DX2 ! ! R2 R(1,13) 1.0968 estimate D2E/DX2 ! ! R3 R(1,14) 1.0972 estimate D2E/DX2 ! ! R4 R(1,15) 1.1 estimate D2E/DX2 ! ! R5 R(2,3) 1.5381 estimate D2E/DX2 ! ! R6 R(2,11) 1.1018 estimate D2E/DX2 ! ! R7 R(2,12) 1.1016 estimate D2E/DX2 ! ! R8 R(3,4) 1.5155 estimate D2E/DX2 ! ! R9 R(3,9) 1.1051 estimate D2E/DX2 ! ! R10 R(3,10) 1.1021 estimate D2E/DX2 ! ! R11 R(4,5) 1.3429 estimate D2E/DX2 ! ! R12 R(4,8) 1.107 estimate D2E/DX2 ! ! R13 R(5,6) 1.088 estimate D2E/DX2 ! ! R14 R(5,7) 1.1044 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.3489 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.1439 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.2243 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.829 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.6075 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.5041 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0243 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.637 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4882 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.3979 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.9638 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.0919 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3551 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.3064 estimate D2E/DX2 ! ! A15 A(2,3,10) 110.0728 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.2528 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.8456 estimate D2E/DX2 ! ! A18 A(9,3,10) 105.7087 estimate D2E/DX2 ! ! A19 A(3,4,5) 125.0272 estimate D2E/DX2 ! ! A20 A(3,4,8) 115.7486 estimate D2E/DX2 ! ! A21 A(5,4,8) 119.2099 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.0277 estimate D2E/DX2 ! ! A23 A(4,5,7) 122.5346 estimate D2E/DX2 ! ! A24 A(6,5,7) 116.4367 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 178.6058 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -59.0643 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 56.9408 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -61.1537 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 61.1762 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 177.1813 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 58.5917 estimate D2E/DX2 ! ! D8 D(15,1,2,11) -179.0783 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -63.0732 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.4732 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -57.0623 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.0577 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 59.0633 estimate D2E/DX2 ! ! D14 D(11,2,3,9) -179.5258 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -64.4058 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -56.5134 estimate D2E/DX2 ! ! D17 D(12,2,3,9) 64.8975 estimate D2E/DX2 ! ! D18 D(12,2,3,10) -179.9825 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -167.3611 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 14.0333 estimate D2E/DX2 ! ! D21 D(9,3,4,5) 71.7605 estimate D2E/DX2 ! ! D22 D(9,3,4,8) -106.8451 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -43.7675 estimate D2E/DX2 ! ! D24 D(10,3,4,8) 137.6269 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -178.3353 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 1.3089 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 0.2258 estimate D2E/DX2 ! ! D28 D(8,4,5,7) 179.87 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= 76 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 1.530883 3 6 0 1.415606 0.000000 2.132480 4 6 0 1.424550 -0.037071 3.647519 5 6 0 2.499557 0.195941 4.417907 6 1 0 2.438517 0.125719 5.501877 7 1 0 3.485744 0.460714 3.997084 8 1 0 0.462653 -0.300743 4.127804 9 1 0 1.958163 -0.880495 1.743239 10 1 0 1.977946 0.878432 1.776379 11 1 0 -0.554988 0.876890 1.901167 12 1 0 -0.545136 -0.883858 1.898378 13 1 0 -1.021256 -0.024856 -0.399294 14 1 0 0.493722 0.896361 -0.395775 15 1 0 0.534379 -0.875170 -0.398234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530883 0.000000 3 C 2.559572 1.538135 0.000000 4 C 3.916007 2.551640 1.515519 0.000000 5 C 5.079772 3.823753 2.537030 1.342919 0.000000 6 H 6.019370 4.661648 3.523491 2.119734 1.087956 7 H 5.323471 4.294743 2.823912 2.149071 1.104428 8 H 4.164524 2.654900 2.231565 1.106997 2.116562 9 H 2.765602 2.157491 1.105055 2.149974 2.933542 10 H 2.799899 2.178114 1.102124 2.155356 2.777686 11 H 2.165960 1.101843 2.169258 2.793499 4.015957 12 H 2.163843 1.101559 2.163451 2.766985 4.096847 13 H 1.096822 2.183842 3.514085 4.728511 5.970788 14 H 1.097206 2.181567 2.836443 4.252760 5.261701 15 H 1.100034 2.184714 2.819041 4.226456 5.310783 6 7 8 9 10 6 H 0.000000 7 H 1.863682 0.000000 8 H 2.444174 3.120254 0.000000 9 H 3.920531 3.035154 2.873814 0.000000 10 H 3.828581 2.716519 3.035748 1.759350 0.000000 11 H 4.742408 4.570950 2.716675 3.070711 2.536006 12 H 4.786088 4.739244 2.515155 2.508104 3.080015 13 H 6.842260 6.314821 4.772077 3.768223 3.813751 14 H 6.257668 5.332841 4.679400 3.142799 2.630874 15 H 6.280034 5.460216 4.562908 2.571594 3.144510 11 12 13 14 15 11 H 0.000000 12 H 1.760778 0.000000 13 H 2.514493 2.498774 0.000000 14 H 2.525097 3.084079 1.773079 0.000000 15 H 3.089285 2.537687 1.772861 1.771999 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466598 -0.240275 -0.010887 2 6 0 -1.142564 0.525837 -0.070951 3 6 0 0.087132 -0.385145 0.083376 4 6 0 1.400858 0.370139 0.061806 5 6 0 2.612688 -0.194664 -0.064283 6 1 0 3.517548 0.409073 -0.044874 7 1 0 2.750681 -1.283625 -0.186283 8 1 0 1.326497 1.467919 0.183436 9 1 0 -0.003437 -0.931445 1.039672 10 1 0 0.086690 -1.157593 -0.702754 11 1 0 -1.074726 1.073757 -1.024492 12 1 0 -1.123806 1.289954 0.722274 13 1 0 -3.324439 0.437495 -0.098945 14 1 0 -2.535214 -0.976128 -0.821858 15 1 0 -2.568886 -0.784758 0.939455 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2457388 2.0399061 1.9332494 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.2540528947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.66D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.531505633 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18712 -10.18347 -10.18222 -10.17490 -10.17414 Alpha occ. eigenvalues -- -0.79778 -0.74627 -0.67157 -0.58747 -0.54874 Alpha occ. eigenvalues -- -0.46134 -0.44929 -0.42313 -0.40268 -0.38820 Alpha occ. eigenvalues -- -0.35754 -0.33237 -0.33110 -0.32658 -0.24542 Alpha virt. eigenvalues -- 0.02027 0.09785 0.11926 0.13094 0.14243 Alpha virt. eigenvalues -- 0.15366 0.16802 0.17645 0.19162 0.20087 Alpha virt. eigenvalues -- 0.21064 0.23832 0.27012 0.29968 0.35202 Alpha virt. eigenvalues -- 0.47817 0.52199 0.55012 0.55587 0.56245 Alpha virt. eigenvalues -- 0.59387 0.62011 0.66021 0.67388 0.69153 Alpha virt. eigenvalues -- 0.70292 0.71835 0.80659 0.82878 0.85187 Alpha virt. eigenvalues -- 0.86249 0.87508 0.89740 0.90376 0.93086 Alpha virt. eigenvalues -- 0.94505 0.95099 0.96195 0.97409 1.03053 Alpha virt. eigenvalues -- 1.14235 1.17249 1.23801 1.38983 1.41522 Alpha virt. eigenvalues -- 1.48374 1.52948 1.68472 1.69334 1.73798 Alpha virt. eigenvalues -- 1.84876 1.86508 1.93531 1.96714 1.98551 Alpha virt. eigenvalues -- 1.98963 2.04728 2.13128 2.18588 2.19836 Alpha virt. eigenvalues -- 2.22646 2.32249 2.33185 2.35648 2.48416 Alpha virt. eigenvalues -- 2.55454 2.58921 2.66453 2.81002 2.91254 Alpha virt. eigenvalues -- 4.10272 4.15668 4.24592 4.35668 4.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069658 0.367187 -0.042367 0.003174 -0.000150 0.000002 2 C 0.367187 4.963869 0.378501 -0.028582 0.002752 -0.000140 3 C -0.042367 0.378501 5.018458 0.384566 -0.037936 0.004528 4 C 0.003174 -0.028582 0.384566 4.795247 0.664439 -0.021167 5 C -0.000150 0.002752 -0.037936 0.664439 5.038632 0.362566 6 H 0.000002 -0.000140 0.004528 -0.021167 0.362566 0.568658 7 H 0.000001 0.000135 -0.009847 -0.036306 0.368440 -0.043287 8 H 0.000178 -0.003876 -0.061730 0.370913 -0.045267 -0.007831 9 H -0.003250 -0.041935 0.368795 -0.036687 -0.005741 -0.000133 10 H -0.002286 -0.037644 0.369554 -0.036313 -0.005733 -0.000025 11 H -0.037576 0.377077 -0.041410 -0.000793 0.000229 -0.000005 12 H -0.038719 0.378437 -0.041967 -0.002723 0.000242 0.000002 13 H 0.371938 -0.026734 0.003984 -0.000105 0.000002 -0.000000 14 H 0.377426 -0.034288 -0.004157 0.000062 0.000003 0.000000 15 H 0.377337 -0.035179 -0.004518 0.000045 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000001 0.000178 -0.003250 -0.002286 -0.037576 -0.038719 2 C 0.000135 -0.003876 -0.041935 -0.037644 0.377077 0.378437 3 C -0.009847 -0.061730 0.368795 0.369554 -0.041410 -0.041967 4 C -0.036306 0.370913 -0.036687 -0.036313 -0.000793 -0.002723 5 C 0.368440 -0.045267 -0.005741 -0.005733 0.000229 0.000242 6 H -0.043287 -0.007831 -0.000133 -0.000025 -0.000005 0.000002 7 H 0.579536 0.005516 0.001075 0.003213 0.000007 0.000006 8 H 0.005516 0.606006 0.003050 0.004424 0.001246 0.003882 9 H 0.001075 0.003050 0.598129 -0.036578 0.005927 -0.005560 10 H 0.003213 0.004424 -0.036578 0.592100 -0.005333 0.005583 11 H 0.000007 0.001246 0.005927 -0.005333 0.605293 -0.040023 12 H 0.000006 0.003882 -0.005560 0.005583 -0.040023 0.608808 13 H 0.000000 -0.000001 -0.000038 -0.000053 -0.002482 -0.002969 14 H -0.000000 0.000010 -0.000483 0.004584 -0.004678 0.005200 15 H 0.000000 0.000009 0.005452 -0.000460 0.005174 -0.004389 13 14 15 1 C 0.371938 0.377426 0.377337 2 C -0.026734 -0.034288 -0.035179 3 C 0.003984 -0.004157 -0.004518 4 C -0.000105 0.000062 0.000045 5 C 0.000002 0.000003 -0.000001 6 H -0.000000 0.000000 -0.000000 7 H 0.000000 -0.000000 0.000000 8 H -0.000001 0.000010 0.000009 9 H -0.000038 -0.000483 0.005452 10 H -0.000053 0.004584 -0.000460 11 H -0.002482 -0.004678 0.005174 12 H -0.002969 0.005200 -0.004389 13 H 0.574724 -0.030863 -0.031051 14 H -0.030863 0.576643 -0.032657 15 H -0.031051 -0.032657 0.578554 Mulliken charges: 1 1 C -0.442552 2 C -0.259581 3 C -0.284452 4 C -0.055769 5 C -0.342476 6 H 0.136832 7 H 0.131511 8 H 0.123473 9 H 0.147977 10 H 0.144968 11 H 0.137348 12 H 0.134189 13 H 0.143649 14 H 0.143199 15 H 0.141684 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014020 2 C 0.011956 3 C 0.008492 4 C 0.067704 5 C -0.074133 Electronic spatial extent (au): = 663.0612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= -0.0008 Z= 0.0471 Tot= 0.3802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3471 YY= -32.0980 ZZ= -34.2464 XY= -0.1560 XZ= -0.0771 YZ= 0.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1166 YY= 1.1325 ZZ= -1.0159 XY= -0.1560 XZ= -0.0771 YZ= 0.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8932 YYY= 0.1096 ZZZ= 0.2981 XYY= 1.7840 XXY= 1.3031 XXZ= -0.5263 XZZ= -4.0399 YZZ= -0.6574 YYZ= -0.1021 XYZ= 0.5816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.4672 YYYY= -101.7955 ZZZZ= -57.2170 XXXY= -1.5720 XXXZ= -1.1361 YYYX= -1.0965 YYYZ= 1.4876 ZZZX= 0.0184 ZZZY= -0.4193 XXYY= -138.0592 XXZZ= -143.9164 YYZZ= -25.6553 XXYZ= 1.2190 YYXZ= -0.0347 ZZXY= 0.6081 N-N= 1.682540528947D+02 E-N=-7.901074489423D+02 KE= 1.944114582141D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214534 -0.001157713 -0.000746466 2 6 -0.000129009 0.001232389 0.001003803 3 6 0.000171227 -0.001783204 -0.000601806 4 6 0.002584068 -0.000314685 0.006558253 5 6 -0.002382118 0.000395787 -0.006621490 6 1 0.000829494 0.000474657 -0.000748294 7 1 -0.009806492 -0.002386717 0.003112342 8 1 0.009412520 0.001993347 -0.003204945 9 1 -0.001187874 0.001914044 0.000913168 10 1 -0.001285311 -0.001665753 0.000412924 11 1 0.001004739 -0.001454949 -0.000509077 12 1 0.000941478 0.001237097 -0.000321384 13 1 0.000663526 0.000294308 0.000111171 14 1 -0.000182792 -0.000193318 -0.000144173 15 1 -0.000847990 0.001414710 0.000785974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009806492 RMS 0.002763914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011798361 RMS 0.002449580 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00357 0.00561 0.01509 0.02844 Eigenvalues --- 0.02844 0.03435 0.03904 0.04774 0.05341 Eigenvalues --- 0.05459 0.05489 0.08388 0.09469 0.12250 Eigenvalues --- 0.12931 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21897 0.21921 0.22001 Eigenvalues --- 0.28685 0.29342 0.30802 0.32920 0.33129 Eigenvalues --- 0.33197 0.33448 0.33479 0.33510 0.33678 Eigenvalues --- 0.33993 0.34036 0.35050 0.56556 RFO step: Lambda=-1.41733461D-03 EMin= 2.61496464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04901383 RMS(Int)= 0.00098350 Iteration 2 RMS(Cart)= 0.00152224 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89295 -0.00001 0.00000 -0.00002 -0.00002 2.89293 R2 2.07269 -0.00066 0.00000 -0.00195 -0.00195 2.07075 R3 2.07342 -0.00019 0.00000 -0.00055 -0.00055 2.07287 R4 2.07876 -0.00182 0.00000 -0.00539 -0.00539 2.07338 R5 2.90665 -0.00160 0.00000 -0.00556 -0.00556 2.90110 R6 2.08218 -0.00183 0.00000 -0.00546 -0.00546 2.07672 R7 2.08164 -0.00157 0.00000 -0.00465 -0.00465 2.07699 R8 2.86392 -0.00090 0.00000 -0.00292 -0.00292 2.86099 R9 2.08825 -0.00243 0.00000 -0.00730 -0.00730 2.08095 R10 2.08271 -0.00212 0.00000 -0.00630 -0.00630 2.07641 R11 2.53775 -0.01180 0.00000 -0.02081 -0.02081 2.51694 R12 2.09192 -0.01004 0.00000 -0.03038 -0.03038 2.06154 R13 2.05594 -0.00082 0.00000 -0.00234 -0.00234 2.05360 R14 2.08707 -0.01051 0.00000 -0.03154 -0.03154 2.05553 A1 1.94341 0.00018 0.00000 0.00113 0.00113 1.94453 A2 1.93983 0.00030 0.00000 0.00163 0.00163 1.94145 A3 1.94123 -0.00025 0.00000 -0.00136 -0.00136 1.93987 A4 1.88197 -0.00030 0.00000 -0.00220 -0.00220 1.87977 A5 1.87811 0.00008 0.00000 0.00094 0.00094 1.87904 A6 1.87630 -0.00003 0.00000 -0.00022 -0.00022 1.87608 A7 1.97265 0.00036 0.00000 0.00174 0.00174 1.97439 A8 1.91353 -0.00009 0.00000 -0.00071 -0.00070 1.91282 A9 1.91093 0.00011 0.00000 0.00262 0.00262 1.91355 A10 1.90935 -0.00022 0.00000 -0.00262 -0.00262 1.90673 A11 1.90178 -0.00024 0.00000 -0.00106 -0.00107 1.90071 A12 1.85165 0.00007 0.00000 -0.00009 -0.00009 1.85156 A13 1.97842 0.00040 0.00000 0.00182 0.00177 1.98019 A14 1.89030 0.00056 0.00000 0.00903 0.00901 1.89931 A15 1.92113 -0.00100 0.00000 -0.01189 -0.01189 1.90924 A16 1.90682 -0.00017 0.00000 0.00463 0.00458 1.91140 A17 1.91717 0.00012 0.00000 -0.00350 -0.00353 1.91364 A18 1.84496 0.00008 0.00000 0.00013 0.00017 1.84513 A19 2.18214 0.00170 0.00000 0.00776 0.00770 2.18984 A20 2.02019 0.00050 0.00000 0.00467 0.00461 2.02481 A21 2.08061 -0.00220 0.00000 -0.01202 -0.01208 2.06853 A22 2.11233 0.00187 0.00000 0.01158 0.01156 2.12389 A23 2.13863 -0.00195 0.00000 -0.01208 -0.01210 2.12654 A24 2.03220 0.00009 0.00000 0.00056 0.00054 2.03274 D1 3.11726 0.00012 0.00000 0.01062 0.01062 3.12788 D2 -1.03087 0.00002 0.00000 0.00794 0.00793 -1.02293 D3 0.99380 0.00010 0.00000 0.00892 0.00892 1.00272 D4 -1.06733 0.00007 0.00000 0.00969 0.00970 -1.05764 D5 1.06773 -0.00004 0.00000 0.00700 0.00700 1.07473 D6 3.09240 0.00005 0.00000 0.00799 0.00799 3.10038 D7 1.02262 0.00006 0.00000 0.00959 0.00959 1.03221 D8 -3.12551 -0.00004 0.00000 0.00690 0.00690 -3.11860 D9 -1.10084 0.00005 0.00000 0.00789 0.00789 -1.09295 D10 -3.11495 -0.00037 0.00000 -0.02014 -0.02015 -3.13509 D11 -0.99593 0.00007 0.00000 -0.00669 -0.00666 -1.00259 D12 1.01330 -0.00006 0.00000 -0.00787 -0.00789 1.00541 D13 1.03085 -0.00034 0.00000 -0.01852 -0.01853 1.01232 D14 -3.13332 0.00010 0.00000 -0.00507 -0.00504 -3.13836 D15 -1.12409 -0.00003 0.00000 -0.00625 -0.00627 -1.13036 D16 -0.98635 -0.00016 0.00000 -0.01638 -0.01639 -1.00273 D17 1.13267 0.00028 0.00000 -0.00293 -0.00291 1.12977 D18 -3.14129 0.00015 0.00000 -0.00411 -0.00413 3.13777 D19 -2.92100 0.00134 0.00000 0.10452 0.10456 -2.81644 D20 0.24493 0.00103 0.00000 0.08499 0.08496 0.32989 D21 1.25246 0.00048 0.00000 0.08848 0.08851 1.34097 D22 -1.86480 0.00017 0.00000 0.06895 0.06891 -1.79589 D23 -0.76389 0.00042 0.00000 0.08766 0.08770 -0.67619 D24 2.40204 0.00010 0.00000 0.06813 0.06810 2.47014 D25 -3.11254 -0.00037 0.00000 -0.01666 -0.01661 -3.12915 D26 0.02284 -0.00001 0.00000 -0.00456 -0.00450 0.01834 D27 0.00394 -0.00001 0.00000 0.00371 0.00366 0.00760 D28 3.13932 0.00035 0.00000 0.01582 0.01576 -3.12810 Item Value Threshold Converged? Maximum Force 0.011798 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.174657 0.001800 NO RMS Displacement 0.048932 0.001200 NO Predicted change in Energy=-7.434447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000329 0.017778 0.003801 2 6 0 0.007117 -0.002457 1.534524 3 6 0 1.421144 -0.047302 2.130625 4 6 0 1.436420 -0.076568 3.644238 5 6 0 2.479988 0.230746 4.412678 6 1 0 2.426004 0.177537 5.496750 7 1 0 3.428878 0.553138 3.989773 8 1 0 0.506502 -0.381504 4.126291 9 1 0 1.943299 -0.934761 1.740251 10 1 0 1.995807 0.817887 1.772092 11 1 0 -0.519430 0.882992 1.917183 12 1 0 -0.559010 -0.872861 1.894955 13 1 0 -1.021504 0.035729 -0.391541 14 1 0 0.523647 0.900271 -0.384225 15 1 0 0.500265 -0.868762 -0.405982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530871 0.000000 3 C 2.558580 1.535194 0.000000 4 C 3.914593 2.549371 1.513973 0.000000 5 C 5.062831 3.801743 2.531052 1.331907 0.000000 6 H 6.006821 4.645713 3.520098 2.115572 1.086718 7 H 5.284839 4.247986 2.801420 2.117974 1.087739 8 H 4.172596 2.666518 2.220573 1.090921 2.086029 9 H 2.774476 2.158776 1.101191 2.149090 2.964508 10 H 2.783695 2.164323 1.098789 2.148929 2.748065 11 H 2.163279 1.098955 2.162599 2.780076 3.955936 12 H 2.163922 1.099096 2.158262 2.770526 4.097851 13 H 1.095792 2.183860 3.512085 4.726681 5.948025 14 H 1.096914 2.182503 2.833350 4.244513 5.223583 15 H 1.097183 2.181568 2.820850 4.231813 5.324257 6 7 8 9 10 6 H 0.000000 7 H 1.848732 0.000000 8 H 2.423875 3.071233 0.000000 9 H 3.947340 3.079146 2.839660 0.000000 10 H 3.803708 2.653657 3.032956 1.753723 0.000000 11 H 4.688981 4.471417 2.744384 3.066034 2.520260 12 H 4.794431 4.724932 2.521033 2.507850 3.066075 13 H 6.824762 6.266540 4.787451 3.778418 3.794370 14 H 6.223116 5.262388 4.689136 3.145815 2.612230 15 H 6.296464 5.470031 4.558394 2.587087 3.134556 11 12 13 14 15 11 H 0.000000 12 H 1.756440 0.000000 13 H 2.510008 2.503497 0.000000 14 H 2.526815 3.083960 1.770587 0.000000 15 H 3.083102 2.533059 1.770337 1.769322 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463071 -0.235294 -0.030526 2 6 0 -1.134410 0.523161 -0.085046 3 6 0 0.085941 -0.381928 0.134907 4 6 0 1.403746 0.362122 0.091386 5 6 0 2.599127 -0.193610 -0.098883 6 1 0 3.509605 0.399611 -0.107600 7 1 0 2.715812 -1.263150 -0.259019 8 1 0 1.348280 1.442244 0.234105 9 1 0 -0.018317 -0.888930 1.106864 10 1 0 0.087971 -1.181218 -0.619061 11 1 0 -1.039085 1.030382 -1.055274 12 1 0 -1.130694 1.316883 0.675219 13 1 0 -3.314694 0.438548 -0.176936 14 1 0 -2.511681 -1.007976 -0.807585 15 1 0 -2.595196 -0.733100 0.938258 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2243520 2.0489894 1.9469628 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.7573528670 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.61D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.009658 0.000588 0.001002 Ang= 1.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.532348207 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0104 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 0.000068595 -0.000325458 -0.000022064 2 6 -0.000256082 0.000470579 0.000299532 3 6 0.000310044 0.000434026 0.000396242 4 6 -0.001069380 0.000053633 -0.001452492 5 6 0.000355722 0.001365101 0.000937181 6 1 0.000170938 -0.000152032 0.000025425 7 1 0.000727783 0.000174223 -0.000112645 8 1 -0.000241655 -0.001368446 -0.000080008 9 1 -0.000655038 -0.000413759 0.000054115 10 1 0.000760665 -0.000306236 0.000055290 11 1 0.000069834 -0.000053028 0.000071799 12 1 -0.000230248 -0.000042910 -0.000213564 13 1 -0.000016431 0.000101333 0.000034634 14 1 0.000012539 0.000056457 0.000028221 15 1 -0.000007286 0.000006517 -0.000021667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452492 RMS 0.000494985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793712 RMS 0.000357354 Search for a local minimum. Step number 2 out of a maximum of 76 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= -8.43D-04 DEPred=-7.43D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6317D-01 Trust test= 1.13D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00351 0.00371 0.01518 0.02843 Eigenvalues --- 0.02858 0.03425 0.03938 0.04772 0.05339 Eigenvalues --- 0.05449 0.05487 0.08413 0.09484 0.12264 Eigenvalues --- 0.12968 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16287 0.21902 0.21921 0.22091 Eigenvalues --- 0.28728 0.29342 0.30682 0.33034 0.33125 Eigenvalues --- 0.33440 0.33470 0.33507 0.33670 0.33992 Eigenvalues --- 0.34034 0.35042 0.37407 0.63574 RFO step: Lambda=-5.73732559D-04 EMin= 2.61533414D-03 Quartic linear search produced a step of 0.20381. Iteration 1 RMS(Cart)= 0.07429392 RMS(Int)= 0.00263963 Iteration 2 RMS(Cart)= 0.00365642 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89293 -0.00002 -0.00000 -0.00009 -0.00010 2.89283 R2 2.07075 0.00000 -0.00040 -0.00029 -0.00069 2.07006 R3 2.07287 0.00004 -0.00011 0.00005 -0.00006 2.07281 R4 2.07338 -0.00000 -0.00110 -0.00086 -0.00196 2.07142 R5 2.90110 0.00027 -0.00113 0.00021 -0.00092 2.90017 R6 2.07672 -0.00005 -0.00111 -0.00105 -0.00216 2.07456 R7 2.07699 0.00008 -0.00095 -0.00045 -0.00140 2.07559 R8 2.86099 -0.00068 -0.00060 -0.00306 -0.00366 2.85734 R9 2.08095 0.00000 -0.00149 -0.00115 -0.00264 2.07831 R10 2.07641 0.00014 -0.00128 -0.00052 -0.00180 2.07461 R11 2.51694 0.00179 -0.00424 0.00038 -0.00386 2.51308 R12 2.06154 0.00055 -0.00619 -0.00288 -0.00907 2.05247 R13 2.05360 0.00002 -0.00048 -0.00029 -0.00077 2.05283 R14 2.05553 0.00073 -0.00643 -0.00245 -0.00888 2.04665 A1 1.94453 -0.00005 0.00023 -0.00030 -0.00007 1.94447 A2 1.94145 -0.00008 0.00033 -0.00056 -0.00023 1.94122 A3 1.93987 0.00007 -0.00028 0.00065 0.00038 1.94024 A4 1.87977 0.00001 -0.00045 -0.00086 -0.00131 1.87846 A5 1.87904 0.00003 0.00019 0.00084 0.00103 1.88007 A6 1.87608 0.00002 -0.00004 0.00024 0.00019 1.87627 A7 1.97439 -0.00016 0.00035 -0.00062 -0.00026 1.97412 A8 1.91282 0.00016 -0.00014 0.00054 0.00039 1.91321 A9 1.91355 -0.00018 0.00053 -0.00144 -0.00091 1.91265 A10 1.90673 -0.00009 -0.00053 -0.00163 -0.00216 1.90457 A11 1.90071 0.00032 -0.00022 0.00329 0.00307 1.90378 A12 1.85156 -0.00004 -0.00002 -0.00009 -0.00011 1.85145 A13 1.98019 -0.00027 0.00036 -0.00142 -0.00107 1.97912 A14 1.89931 0.00004 0.00184 0.00112 0.00295 1.90227 A15 1.90924 0.00022 -0.00242 0.00045 -0.00197 1.90726 A16 1.91140 0.00006 0.00093 0.00009 0.00101 1.91241 A17 1.91364 -0.00001 -0.00072 -0.00081 -0.00154 1.91210 A18 1.84513 -0.00002 0.00003 0.00073 0.00077 1.84591 A19 2.18984 -0.00010 0.00157 0.00066 0.00221 2.19205 A20 2.02481 -0.00029 0.00094 -0.00152 -0.00059 2.02421 A21 2.06853 0.00039 -0.00246 0.00084 -0.00163 2.06690 A22 2.12389 0.00003 0.00236 0.00207 0.00442 2.12831 A23 2.12654 0.00018 -0.00247 -0.00060 -0.00308 2.12346 A24 2.03274 -0.00021 0.00011 -0.00144 -0.00133 2.03141 D1 3.12788 0.00015 0.00217 0.00792 0.01009 3.13797 D2 -1.02293 0.00004 0.00162 0.00579 0.00741 -1.01552 D3 1.00272 -0.00001 0.00182 0.00516 0.00698 1.00970 D4 -1.05764 0.00008 0.00198 0.00625 0.00823 -1.04941 D5 1.07473 -0.00003 0.00143 0.00412 0.00555 1.08028 D6 3.10038 -0.00009 0.00163 0.00350 0.00512 3.10551 D7 1.03221 0.00010 0.00196 0.00662 0.00857 1.04078 D8 -3.11860 -0.00001 0.00141 0.00448 0.00589 -3.11271 D9 -1.09295 -0.00007 0.00161 0.00386 0.00546 -1.08749 D10 -3.13509 0.00005 -0.00411 -0.00273 -0.00684 3.14125 D11 -1.00259 -0.00002 -0.00136 -0.00276 -0.00412 -1.00671 D12 1.00541 0.00009 -0.00161 -0.00104 -0.00265 1.00276 D13 1.01232 0.00002 -0.00378 -0.00182 -0.00559 1.00673 D14 -3.13836 -0.00005 -0.00103 -0.00185 -0.00287 -3.14123 D15 -1.13036 0.00006 -0.00128 -0.00012 -0.00140 -1.13176 D16 -1.00273 -0.00006 -0.00334 -0.00263 -0.00597 -1.00870 D17 1.12977 -0.00013 -0.00059 -0.00266 -0.00324 1.12653 D18 3.13777 -0.00002 -0.00084 -0.00093 -0.00178 3.13599 D19 -2.81644 0.00058 0.02131 0.13441 0.15573 -2.66071 D20 0.32989 0.00070 0.01732 0.14135 0.15866 0.48854 D21 1.34097 0.00066 0.01804 0.13388 0.15192 1.49289 D22 -1.79589 0.00079 0.01404 0.14081 0.15485 -1.64104 D23 -0.67619 0.00066 0.01787 0.13341 0.15129 -0.52490 D24 2.47014 0.00079 0.01388 0.14034 0.15421 2.62435 D25 -3.12915 0.00024 -0.00339 0.00956 0.00618 -3.12297 D26 0.01834 0.00001 -0.00092 0.00216 0.00126 0.01960 D27 0.00760 0.00011 0.00075 0.00246 0.00320 0.01079 D28 -3.12810 -0.00012 0.00321 -0.00493 -0.00173 -3.12983 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.298958 0.001800 NO RMS Displacement 0.074282 0.001200 NO Predicted change in Energy=-3.645325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000867 0.036386 0.009544 2 6 0 0.015154 0.007185 1.540020 3 6 0 1.428887 -0.101792 2.127221 4 6 0 1.450568 -0.130687 3.638827 5 6 0 2.452697 0.287184 4.406718 6 1 0 2.411777 0.223090 5.490365 7 1 0 3.354785 0.711340 3.983275 8 1 0 0.565606 -0.537275 4.119649 9 1 0 1.910638 -1.009080 1.734422 10 1 0 2.036749 0.738434 1.766993 11 1 0 -0.467671 0.912505 1.930488 12 1 0 -0.588338 -0.837897 1.897815 13 1 0 -1.020456 0.110764 -0.379464 14 1 0 0.566599 0.893135 -0.376566 15 1 0 0.451595 -0.871429 -0.407894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530821 0.000000 3 C 2.557907 1.534706 0.000000 4 C 3.911680 2.546452 1.512038 0.000000 5 C 5.040785 3.773324 2.528952 1.329863 0.000000 6 H 5.990554 4.625543 3.518858 2.115957 1.086312 7 H 5.243555 4.197436 2.795569 2.110378 1.083040 8 H 4.188195 2.693311 2.214649 1.086123 2.079244 9 H 2.777666 2.159502 1.099794 2.147091 3.019155 10 H 2.779625 2.161733 1.097834 2.145400 2.710126 11 H 2.162669 1.097812 2.159730 2.772420 3.879599 12 H 2.162661 1.098355 2.159555 2.772798 4.099792 13 H 1.095427 2.183491 3.511115 4.723444 5.916203 14 H 1.096883 2.182269 2.828846 4.237097 5.177291 15 H 1.096147 2.181011 2.823871 4.233509 5.341093 6 7 8 9 10 6 H 0.000000 7 H 1.843630 0.000000 8 H 2.421852 3.058948 0.000000 9 H 3.984532 3.178482 2.778673 0.000000 10 H 3.777528 2.578732 3.053963 1.752362 0.000000 11 H 4.630252 4.343452 2.821692 3.063868 2.515780 12 H 4.799250 4.722023 2.521608 2.510156 3.064803 13 H 6.800569 6.207812 4.814309 3.783369 3.787843 14 H 6.186640 5.178344 4.718265 3.143427 2.603866 15 H 6.311081 5.496912 4.541288 2.595625 3.136002 11 12 13 14 15 11 H 0.000000 12 H 1.754861 0.000000 13 H 2.506839 2.504533 0.000000 14 H 2.528357 3.082720 1.769423 0.000000 15 H 3.081477 2.529600 1.769871 1.768586 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457563 -0.230540 -0.047781 2 6 0 -1.123342 0.516419 -0.120695 3 6 0 0.083977 -0.374066 0.202941 4 6 0 1.405503 0.357266 0.132354 5 6 0 2.582105 -0.195549 -0.147890 6 1 0 3.500109 0.384974 -0.166188 7 1 0 2.675516 -1.251152 -0.371388 8 1 0 1.370933 1.423216 0.337823 9 1 0 -0.046594 -0.802947 1.207212 10 1 0 0.099453 -1.228311 -0.486455 11 1 0 -0.995387 0.945440 -1.123071 12 1 0 -1.138914 1.366685 0.574424 13 1 0 -3.299356 0.430937 -0.279713 14 1 0 -2.484921 -1.064915 -0.759275 15 1 0 -2.624919 -0.645107 0.953051 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7870276 2.0582821 1.9650018 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.9754513845 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.64D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999811 0.019388 0.000806 0.001112 Ang= 2.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.533004045 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0102 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 0.000027412 0.000288953 0.000125050 2 6 -0.000372330 0.000362064 -0.000214212 3 6 0.000287759 0.001728496 0.001260773 4 6 -0.000575231 -0.000207080 -0.003634652 5 6 0.000231917 0.001234971 0.002605749 6 1 -0.000215462 -0.000191245 0.000323529 7 1 0.003461269 0.001665580 -0.001269257 8 1 -0.002972665 -0.002829636 0.001083912 9 1 -0.000579039 -0.001539289 -0.000244465 10 1 0.001315243 -0.000045785 -0.000019705 11 1 -0.000275513 0.000469283 0.000217214 12 1 -0.000393451 -0.000454059 0.000057413 13 1 -0.000263031 -0.000029438 -0.000038351 14 1 0.000079174 0.000074490 0.000034267 15 1 0.000243948 -0.000527306 -0.000287265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634652 RMS 0.001223016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430607 RMS 0.000980344 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.56D-04 DEPred=-3.65D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 8.4853D-01 1.1389D+00 Trust test= 1.80D+00 RLast= 3.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- -1.81850 0.00003 0.00266 0.00363 0.01546 Eigenvalues --- 0.02843 0.02936 0.03456 0.04208 0.04773 Eigenvalues --- 0.05347 0.05479 0.05487 0.08419 0.09473 Eigenvalues --- 0.12381 0.12990 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16562 0.21900 0.22008 Eigenvalues --- 0.22194 0.28750 0.29356 0.30629 0.33049 Eigenvalues --- 0.33184 0.33443 0.33478 0.33507 0.33671 Eigenvalues --- 0.33993 0.34034 0.35043 0.53159 Eigenvalue 2 is 2.65D-05 Eigenvector: D20 D19 D22 D24 D21 1 -0.42153 -0.40911 -0.40839 -0.40700 -0.39596 D23 D1 R12 R14 D7 1 -0.39457 -0.03153 0.02826 0.02740 -0.02678 Use linear search instead of GDIIS. RFO step: Lambda=-1.81853240D+00 EMin=-1.81850140D+00 I= 1 Eig= -1.82D+00 Dot1= -4.50D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.50D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.36D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07454951 RMS(Int)= 0.02609330 Iteration 2 RMS(Cart)= 0.02821026 RMS(Int)= 0.00013194 Iteration 3 RMS(Cart)= 0.00009555 RMS(Int)= 0.00011678 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89283 0.00016 0.00000 0.02077 0.02077 2.91360 R2 2.07006 0.00026 0.00000 0.02650 0.02650 2.09655 R3 2.07281 0.00009 0.00000 0.00447 0.00447 2.07728 R4 2.07142 0.00065 0.00000 0.06791 0.06791 2.13932 R5 2.90017 0.00093 0.00000 0.07039 0.07039 2.97057 R6 2.07456 0.00059 0.00000 0.06706 0.06706 2.14162 R7 2.07559 0.00058 0.00000 0.05198 0.05198 2.12757 R8 2.85734 -0.00089 0.00000 -0.02060 -0.02060 2.83674 R9 2.07831 0.00110 0.00000 0.11699 0.11699 2.19530 R10 2.07461 0.00070 0.00000 0.05722 0.05722 2.13183 R11 2.51308 0.00443 0.00000 0.23447 0.23447 2.74755 R12 2.05247 0.00396 0.00000 0.35531 0.35531 2.40779 R13 2.05283 0.00034 0.00000 0.03318 0.03318 2.08601 R14 2.04665 0.00403 0.00000 0.34119 0.34119 2.38784 A1 1.94447 -0.00008 0.00000 -0.00227 -0.00227 1.94220 A2 1.94122 -0.00009 0.00000 -0.00045 -0.00045 1.94077 A3 1.94024 0.00009 0.00000 0.00082 0.00082 1.94106 A4 1.87846 0.00009 0.00000 0.00866 0.00866 1.88712 A5 1.88007 -0.00001 0.00000 -0.00561 -0.00562 1.87445 A6 1.87627 0.00001 0.00000 -0.00103 -0.00103 1.87525 A7 1.97412 -0.00021 0.00000 -0.00366 -0.00368 1.97044 A8 1.91321 0.00011 0.00000 -0.00696 -0.00698 1.90624 A9 1.91265 -0.00008 0.00000 0.01373 0.01365 1.92629 A10 1.90457 0.00005 0.00000 0.01804 0.01808 1.92265 A11 1.90378 0.00016 0.00000 -0.02170 -0.02164 1.88215 A12 1.85145 -0.00003 0.00000 0.00080 0.00090 1.85235 A13 1.97912 -0.00011 0.00000 0.02140 0.02120 2.00032 A14 1.90227 -0.00025 0.00000 -0.03438 -0.03419 1.86808 A15 1.90726 0.00045 0.00000 0.02506 0.02501 1.93228 A16 1.91241 -0.00004 0.00000 -0.01390 -0.01387 1.89855 A17 1.91210 -0.00011 0.00000 -0.01069 -0.01122 1.90088 A18 1.84591 0.00007 0.00000 0.01187 0.01207 1.85798 A19 2.19205 -0.00061 0.00000 -0.05507 -0.05508 2.13697 A20 2.02421 -0.00043 0.00000 -0.01440 -0.01442 2.00980 A21 2.06690 0.00104 0.00000 0.06953 0.06952 2.13642 A22 2.12831 -0.00058 0.00000 -0.06951 -0.06963 2.05869 A23 2.12346 0.00063 0.00000 0.04907 0.04896 2.17242 A24 2.03141 -0.00005 0.00000 0.02042 0.02031 2.05172 D1 3.13797 -0.00000 0.00000 -0.02037 -0.02039 3.11758 D2 -1.01552 0.00001 0.00000 -0.00474 -0.00474 -1.02027 D3 1.00970 -0.00001 0.00000 0.00008 0.00011 1.00981 D4 -1.04941 -0.00001 0.00000 -0.01122 -0.01124 -1.06065 D5 1.08028 0.00000 0.00000 0.00441 0.00440 1.08469 D6 3.10551 -0.00002 0.00000 0.00923 0.00926 3.11476 D7 1.04078 0.00000 0.00000 -0.01227 -0.01229 1.02849 D8 -3.11271 0.00001 0.00000 0.00336 0.00335 -3.10936 D9 -1.08749 -0.00001 0.00000 0.00818 0.00820 -1.07928 D10 3.14125 0.00021 0.00000 0.01939 0.01953 -3.12240 D11 -1.00671 -0.00009 0.00000 -0.00899 -0.00896 -1.01566 D12 1.00276 0.00010 0.00000 -0.00006 -0.00032 1.00245 D13 1.00673 0.00017 0.00000 0.01775 0.01789 1.02462 D14 -3.14123 -0.00014 0.00000 -0.01063 -0.01060 3.13135 D15 -1.13176 0.00006 0.00000 -0.00170 -0.00196 -1.13372 D16 -1.00870 0.00009 0.00000 0.01882 0.01905 -0.98965 D17 1.12653 -0.00022 0.00000 -0.00957 -0.00944 1.11708 D18 3.13599 -0.00002 0.00000 -0.00063 -0.00080 3.13519 D19 -2.66071 0.00050 0.00000 -0.00879 -0.00882 -2.66953 D20 0.48854 0.00056 0.00000 -0.01832 -0.01817 0.47038 D21 1.49289 0.00092 0.00000 0.03097 0.03093 1.52381 D22 -1.64104 0.00099 0.00000 0.02145 0.02158 -1.61946 D23 -0.52490 0.00092 0.00000 0.03059 0.03039 -0.49451 D24 2.62435 0.00099 0.00000 0.02106 0.02105 2.64540 D25 -3.12297 0.00010 0.00000 -0.02001 -0.02014 3.14008 D26 0.01960 0.00008 0.00000 0.00851 0.00838 0.02798 D27 0.01079 0.00003 0.00000 -0.01063 -0.01050 0.00029 D28 -3.12983 0.00001 0.00000 0.01789 0.01802 -3.11181 Item Value Threshold Converged? Maximum Force 0.004431 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.456165 0.001800 NO RMS Displacement 0.098368 0.001200 NO Predicted change in Energy=-3.318271D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000822 0.047555 -0.024161 2 6 0 -0.029199 0.014764 1.517008 3 6 0 1.403503 -0.095051 2.154465 4 6 0 1.417389 -0.156091 3.654295 5 6 0 2.548261 0.305144 4.443177 6 1 0 2.478799 0.227065 5.542089 7 1 0 3.596178 0.818806 3.958737 8 1 0 0.365490 -0.639659 4.186383 9 1 0 1.888672 -1.064202 1.736237 10 1 0 2.056857 0.760561 1.817273 11 1 0 -0.556943 0.941813 1.899673 12 1 0 -0.635706 -0.862160 1.878563 13 1 0 -1.024016 0.100454 -0.445807 14 1 0 0.567233 0.914723 -0.392323 15 1 0 0.492116 -0.881858 -0.444196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541810 0.000000 3 C 2.595045 1.571955 0.000000 4 C 3.947046 2.586465 1.501136 0.000000 5 C 5.149068 3.910253 2.590141 1.453941 0.000000 6 H 6.095550 4.747252 3.568756 2.199356 1.103870 7 H 5.420783 4.444308 2.983011 2.406290 1.263590 8 H 4.281813 2.776618 2.345797 1.274146 2.392297 9 H 2.810513 2.211438 1.161705 2.173872 3.104463 10 H 2.850708 2.235621 1.128114 2.150307 2.710029 11 H 2.193612 1.133298 2.232342 2.860433 4.064117 12 H 2.202977 1.125864 2.196122 2.804809 4.251763 13 H 1.109449 2.202191 3.562651 4.778818 6.058483 14 H 1.099248 2.193446 2.864458 4.271361 5.261000 15 H 1.132082 2.218563 2.864040 4.263859 5.433518 6 7 8 9 10 6 H 0.000000 7 H 2.026252 0.000000 8 H 2.656168 3.551941 0.000000 9 H 4.062036 3.376507 2.916082 0.000000 10 H 3.786411 2.637948 3.230174 1.834288 0.000000 11 H 4.795184 4.637164 2.929331 3.167308 2.621373 12 H 4.930312 5.006157 2.525457 2.536447 3.144340 13 H 6.938346 6.423568 4.892410 3.821190 3.879310 14 H 6.272497 5.302399 4.839562 3.192666 2.669281 15 H 6.404079 5.649184 4.638637 2.595747 3.203154 11 12 13 14 15 11 H 0.000000 12 H 1.805815 0.000000 13 H 2.535215 2.545605 0.000000 14 H 2.552989 3.124308 1.788287 0.000000 15 H 3.149606 2.582165 1.806543 1.798900 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485627 -0.280845 -0.037993 2 6 0 -1.173226 0.519823 -0.155093 3 6 0 0.097230 -0.331729 0.208009 4 6 0 1.395274 0.418396 0.131823 5 6 0 2.662275 -0.240955 -0.140036 6 1 0 3.571982 0.382972 -0.180993 7 1 0 2.791300 -1.477924 -0.363466 8 1 0 1.306295 1.675312 0.320753 9 1 0 -0.049602 -0.715667 1.294558 10 1 0 0.164832 -1.247053 -0.447928 11 1 0 -1.079956 0.931513 -1.206843 12 1 0 -1.196830 1.413246 0.529602 13 1 0 -3.365641 0.351461 -0.275986 14 1 0 -2.488314 -1.141806 -0.721429 15 1 0 -2.629624 -0.680190 1.011482 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6019620 1.9774400 1.8778184 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 163.8010850252 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.28D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999680 0.024864 0.000269 -0.004700 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.482623801 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0153 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 0.001746741 -0.015633567 -0.004072450 2 6 -0.002139906 0.003642511 0.011601516 3 6 0.005267638 -0.012957466 -0.021204134 4 6 0.028090176 0.011893378 0.068228729 5 6 -0.033334061 -0.007884235 -0.056584253 6 1 0.005878368 0.002067427 -0.011922408 7 1 -0.064707131 -0.031602767 0.025173963 8 1 0.065069886 0.027839127 -0.024557980 9 1 -0.012410188 0.026093559 0.009707058 10 1 -0.010509486 -0.014745951 0.003281264 11 1 0.010773051 -0.016356222 -0.005369538 12 1 0.008045520 0.012775548 -0.006020891 13 1 0.008165048 -0.000097781 0.003349303 14 1 -0.001298614 -0.001567317 0.000627625 15 1 -0.008637043 0.016533756 0.007762196 ------------------------------------------------------------------- Cartesian Forces: Max 0.068228729 RMS 0.023603294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107066704 RMS 0.020013982 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00265 0.00361 0.01548 0.02842 Eigenvalues --- 0.02850 0.03455 0.03987 0.04777 0.05357 Eigenvalues --- 0.05459 0.05496 0.08360 0.09644 0.12209 Eigenvalues --- 0.13064 0.15923 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16494 0.21860 0.21894 0.22144 Eigenvalues --- 0.24511 0.28761 0.29373 0.30674 0.33095 Eigenvalues --- 0.33157 0.33463 0.33496 0.33606 0.33836 Eigenvalues --- 0.33998 0.34093 0.35133 0.56861 RFO could not converge Lambda in 999 iterations. Quartic linear search produced a step of -0.96766. Iteration 1 RMS(Cart)= 0.07401086 RMS(Int)= 0.02433398 Iteration 2 RMS(Cart)= 0.02529158 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 -0.00768 -0.02010 0.00000 -0.02010 2.89350 R2 2.09655 -0.00882 -0.02564 0.00000 -0.02564 2.07091 R3 2.07728 -0.00212 -0.00432 0.00000 -0.00432 2.07295 R4 2.13932 -0.02020 -0.06571 0.00000 -0.06571 2.07361 R5 2.97057 -0.01842 -0.06811 0.00000 -0.06811 2.90245 R6 2.14162 -0.02021 -0.06489 0.00000 -0.06489 2.07673 R7 2.12757 -0.01622 -0.05030 0.00000 -0.05030 2.07727 R8 2.83674 0.00025 0.01994 0.00000 0.01994 2.85667 R9 2.19530 -0.03045 -0.11321 0.00000 -0.11321 2.08209 R10 2.13183 -0.01825 -0.05537 0.00000 -0.05537 2.07646 R11 2.74755 -0.10707 -0.22689 0.00000 -0.22689 2.52066 R12 2.40779 -0.07454 -0.34382 0.00000 -0.34382 2.06396 R13 2.08601 -0.01238 -0.03211 0.00000 -0.03211 2.05390 R14 2.38784 -0.07616 -0.33016 0.00000 -0.33016 2.05768 A1 1.94220 0.00005 0.00220 0.00000 0.00220 1.94440 A2 1.94077 0.00014 0.00043 0.00000 0.00043 1.94121 A3 1.94106 -0.00039 -0.00079 0.00000 -0.00079 1.94027 A4 1.88712 -0.00021 -0.00838 0.00000 -0.00838 1.87874 A5 1.87445 0.00027 0.00544 0.00000 0.00544 1.87989 A6 1.87525 0.00015 0.00099 0.00000 0.00099 1.87624 A7 1.97044 0.00000 0.00357 0.00000 0.00357 1.97400 A8 1.90624 0.00152 0.00675 0.00000 0.00675 1.91299 A9 1.92629 -0.00100 -0.01321 0.00000 -0.01320 1.91309 A10 1.92265 -0.00183 -0.01750 0.00000 -0.01750 1.90515 A11 1.88215 0.00122 0.02094 0.00000 0.02094 1.90308 A12 1.85235 0.00006 -0.00087 0.00000 -0.00087 1.85147 A13 2.00032 -0.00270 -0.02051 0.00000 -0.02051 1.97981 A14 1.86808 0.00123 0.03308 0.00000 0.03307 1.90116 A15 1.93228 -0.00110 -0.02420 0.00000 -0.02420 1.90808 A16 1.89855 0.00134 0.01342 0.00000 0.01342 1.91196 A17 1.90088 0.00242 0.01086 0.00000 0.01088 1.91176 A18 1.85798 -0.00109 -0.01168 0.00000 -0.01168 1.84629 A19 2.13697 0.01215 0.05330 0.00000 0.05330 2.19027 A20 2.00980 0.00272 0.01395 0.00000 0.01395 2.02375 A21 2.13642 -0.01487 -0.06727 0.00000 -0.06727 2.06914 A22 2.05869 0.01066 0.06737 0.00000 0.06738 2.12606 A23 2.17242 -0.01052 -0.04737 0.00000 -0.04737 2.12505 A24 2.05172 -0.00012 -0.01965 0.00000 -0.01965 2.03207 D1 3.11758 0.00078 0.01973 0.00000 0.01973 3.13731 D2 -1.02027 -0.00046 0.00459 0.00000 0.00459 -1.01568 D3 1.00981 -0.00007 -0.00010 0.00000 -0.00011 1.00970 D4 -1.06065 0.00065 0.01088 0.00000 0.01088 -1.04977 D5 1.08469 -0.00060 -0.00426 0.00000 -0.00426 1.08042 D6 3.11476 -0.00021 -0.00896 0.00000 -0.00896 3.10580 D7 1.02849 0.00067 0.01189 0.00000 0.01189 1.04039 D8 -3.10936 -0.00058 -0.00324 0.00000 -0.00324 -3.11260 D9 -1.07928 -0.00019 -0.00794 0.00000 -0.00794 -1.08722 D10 -3.12240 0.00017 -0.01890 0.00000 -0.01891 -3.14130 D11 -1.01566 0.00105 0.00867 0.00000 0.00867 -1.00700 D12 1.00245 -0.00014 0.00031 0.00000 0.00032 1.00276 D13 1.02462 -0.00045 -0.01731 0.00000 -0.01731 1.00730 D14 3.13135 0.00042 0.01026 0.00000 0.01026 -3.14157 D15 -1.13372 -0.00076 0.00190 0.00000 0.00191 -1.13182 D16 -0.98965 -0.00023 -0.01843 0.00000 -0.01844 -1.00809 D17 1.11708 0.00064 0.00914 0.00000 0.00913 1.12622 D18 3.13519 -0.00054 0.00078 0.00000 0.00078 3.13597 D19 -2.66953 0.00147 0.00853 0.00000 0.00854 -2.66100 D20 0.47038 0.00195 0.01758 0.00000 0.01757 0.48795 D21 1.52381 0.00070 -0.02993 0.00000 -0.02993 1.49389 D22 -1.61946 0.00118 -0.02088 0.00000 -0.02089 -1.64035 D23 -0.49451 -0.00004 -0.02941 0.00000 -0.02940 -0.52392 D24 2.64540 0.00044 -0.02037 0.00000 -0.02037 2.62503 D25 3.14008 0.00113 0.01949 0.00000 0.01949 -3.12361 D26 0.02798 0.00007 -0.00811 0.00000 -0.00810 0.01987 D27 0.00029 0.00060 0.01016 0.00000 0.01016 0.01045 D28 -3.11181 -0.00047 -0.01743 0.00000 -0.01744 -3.12925 Item Value Threshold Converged? Maximum Force 0.107067 0.000450 NO RMS Force 0.020014 0.000300 NO Maximum Displacement 0.441618 0.001800 NO RMS Displacement 0.095197 0.001200 NO Predicted change in Energy=-6.918253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000929 0.036824 0.008370 2 6 0 0.013734 0.007435 1.539210 3 6 0 1.428086 -0.101541 2.128067 4 6 0 1.449457 -0.131558 3.639303 5 6 0 2.455655 0.287671 4.408090 6 1 0 2.413798 0.223049 5.492239 7 1 0 3.362484 0.714694 3.982684 8 1 0 0.559143 -0.540664 4.121880 9 1 0 1.910037 -1.010789 1.734436 10 1 0 2.037399 0.739244 1.768607 11 1 0 -0.470579 0.913433 1.929492 12 1 0 -0.589845 -0.838719 1.897055 13 1 0 -1.020518 0.110495 -0.381722 14 1 0 0.566675 0.893954 -0.377093 15 1 0 0.453002 -0.871662 -0.409206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531176 0.000000 3 C 2.559109 1.535911 0.000000 4 C 3.912833 2.547746 1.511686 0.000000 5 C 5.044417 3.777828 2.530986 1.333875 0.000000 6 H 5.994118 4.629605 3.520603 2.118743 1.086880 7 H 5.249260 4.205343 2.801381 2.119841 1.088878 8 H 4.191189 2.695936 2.218825 1.092203 2.089214 9 H 2.778758 2.161218 1.101796 2.147952 3.021940 10 H 2.781913 2.164114 1.098814 2.145571 2.710300 11 H 2.163672 1.098959 2.162067 2.775247 3.885598 12 H 2.163961 1.099245 2.160752 2.773852 4.104769 13 H 1.095880 2.184097 3.512786 4.725252 5.920935 14 H 1.096960 2.182631 2.829994 4.238209 5.180136 15 H 1.097309 2.182223 2.825179 4.234514 5.344251 6 7 8 9 10 6 H 0.000000 7 H 1.849453 0.000000 8 H 2.429174 3.074739 0.000000 9 H 3.987131 3.184574 2.783131 0.000000 10 H 3.778038 2.580424 3.059624 1.754994 0.000000 11 H 4.635669 4.352869 2.825118 3.067248 2.519163 12 H 4.803600 4.731157 2.521677 2.511069 3.067390 13 H 6.805191 6.214805 4.816821 3.784648 3.790792 14 H 6.189591 5.182310 4.722176 3.145032 2.605954 15 H 6.314284 5.501847 4.544400 2.595672 3.138185 11 12 13 14 15 11 H 0.000000 12 H 1.756506 0.000000 13 H 2.507759 2.505856 0.000000 14 H 2.529153 3.084063 1.770032 0.000000 15 H 3.083679 2.531296 1.771059 1.769563 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458533 -0.232119 -0.047494 2 6 0 -1.124960 0.516583 -0.121852 3 6 0 0.084384 -0.372718 0.203190 4 6 0 1.405180 0.359180 0.132367 5 6 0 2.584768 -0.197031 -0.147678 6 1 0 3.502554 0.384875 -0.166692 7 1 0 2.679213 -1.258520 -0.371231 8 1 0 1.369098 1.431353 0.337429 9 1 0 -0.046681 -0.800162 1.210199 10 1 0 0.101471 -1.229067 -0.485117 11 1 0 -0.998074 0.945010 -1.125874 12 1 0 -1.140771 1.368307 0.572881 13 1 0 -3.301558 0.428433 -0.279730 14 1 0 -2.485111 -1.067454 -0.758009 15 1 0 -2.625177 -0.646145 0.954952 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7143012 2.0555146 1.9620670 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.7952829109 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.66D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000859 0.000011 -0.000145 Ang= 0.10 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999701 -0.024004 -0.000258 0.004555 Ang= -2.80 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.533075200 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0104 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 0.000092582 -0.000283676 -0.000035354 2 6 -0.000418223 0.000499725 0.000222234 3 6 0.000518514 0.001140244 0.000423849 4 6 0.000090471 0.000040830 0.000228349 5 6 -0.000629238 0.001053259 -0.000684276 6 1 -0.000020971 -0.000122270 -0.000108623 7 1 -0.000054677 0.000007194 0.000144844 8 1 0.000567994 -0.001224637 -0.000424888 9 1 -0.001065938 -0.000484019 0.000142322 10 1 0.000914626 -0.000564331 0.000115859 11 1 0.000099969 -0.000134807 0.000003360 12 1 -0.000094265 0.000001008 -0.000156982 13 1 0.000022328 -0.000037683 0.000067780 14 1 0.000033979 0.000021976 0.000055257 15 1 -0.000057150 0.000087186 0.000006268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224637 RMS 0.000448345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992320 RMS 0.000310854 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -7.12D-05 DEPred=-6.92D-03 R= 1.03D-02 Trust test= 1.03D-02 RLast= 1.94D-02 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00261 0.00357 0.01819 0.02842 Eigenvalues --- 0.03358 0.03560 0.04015 0.04771 0.05335 Eigenvalues --- 0.05483 0.05518 0.08652 0.09515 0.12710 Eigenvalues --- 0.13198 0.15870 0.15990 0.16000 0.16000 Eigenvalues --- 0.16017 0.18636 0.21872 0.21958 0.25108 Eigenvalues --- 0.28746 0.29487 0.31385 0.33044 0.33395 Eigenvalues --- 0.33430 0.33503 0.33637 0.33989 0.34024 Eigenvalues --- 0.34921 0.35301 0.46427 1.06544 RFO step: Lambda=-2.03917368D-03 EMin= 5.13234688D-05 Quartic linear search produced a step of -0.01847. Iteration 1 RMS(Cart)= 0.09050313 RMS(Int)= 0.06074006 Iteration 2 RMS(Cart)= 0.08718216 RMS(Int)= 0.00522139 Iteration 3 RMS(Cart)= 0.00630644 RMS(Int)= 0.00019931 Iteration 4 RMS(Cart)= 0.00003438 RMS(Int)= 0.00019642 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 -0.00010 -0.00001 -0.00355 -0.00357 2.88994 R2 2.07091 -0.00005 -0.00002 -0.00147 -0.00149 2.06942 R3 2.07295 0.00002 -0.00000 0.00066 0.00066 2.07361 R4 2.07361 -0.00010 -0.00004 -0.00345 -0.00349 2.07012 R5 2.90245 0.00024 -0.00004 0.00185 0.00180 2.90425 R6 2.07673 -0.00015 -0.00004 -0.00414 -0.00418 2.07255 R7 2.07727 0.00000 -0.00003 -0.00061 -0.00064 2.07663 R8 2.85667 -0.00084 0.00001 -0.00686 -0.00685 2.84983 R9 2.08209 -0.00012 -0.00007 -0.00813 -0.00820 2.07389 R10 2.07646 0.00004 -0.00003 0.00151 0.00148 2.07794 R11 2.52066 -0.00061 -0.00014 0.00725 0.00711 2.52777 R12 2.06396 -0.00019 -0.00021 -0.00675 -0.00696 2.05700 R13 2.05390 -0.00010 -0.00002 -0.00178 -0.00180 2.05210 R14 2.05768 -0.00010 -0.00020 -0.00053 -0.00074 2.05694 A1 1.94440 -0.00007 0.00000 -0.00338 -0.00340 1.94100 A2 1.94121 -0.00009 0.00000 -0.00579 -0.00580 1.93540 A3 1.94027 0.00008 -0.00000 0.00562 0.00562 1.94589 A4 1.87874 0.00008 -0.00001 -0.00067 -0.00070 1.87804 A5 1.87989 -0.00000 0.00000 0.00277 0.00278 1.88267 A6 1.87624 0.00001 0.00000 0.00169 0.00170 1.87794 A7 1.97400 -0.00020 0.00000 -0.00606 -0.00605 1.96795 A8 1.91299 0.00016 0.00000 0.00538 0.00537 1.91835 A9 1.91309 -0.00011 -0.00001 -0.01393 -0.01390 1.89919 A10 1.90515 -0.00001 -0.00001 -0.00508 -0.00509 1.90006 A11 1.90308 0.00020 0.00001 0.02047 0.02047 1.92355 A12 1.85147 -0.00003 -0.00000 -0.00032 -0.00033 1.85115 A13 1.97981 -0.00019 -0.00001 -0.01319 -0.01330 1.96651 A14 1.90116 -0.00019 0.00002 -0.00824 -0.00839 1.89277 A15 1.90808 0.00039 -0.00001 0.02254 0.02256 1.93064 A16 1.91196 0.00001 0.00001 -0.00666 -0.00685 1.90511 A17 1.91176 -0.00003 0.00001 0.00496 0.00501 1.91677 A18 1.84629 0.00003 -0.00001 0.00160 0.00163 1.84792 A19 2.19027 -0.00017 0.00003 -0.00400 -0.00456 2.18571 A20 2.02375 -0.00027 0.00001 -0.01393 -0.01449 2.00926 A21 2.06914 0.00044 -0.00004 0.01752 0.01686 2.08600 A22 2.12606 -0.00018 0.00004 -0.00289 -0.00331 2.12275 A23 2.12505 0.00021 -0.00003 0.01327 0.01278 2.13783 A24 2.03207 -0.00003 -0.00001 -0.01030 -0.01077 2.02130 D1 3.13731 0.00002 0.00001 0.01649 0.01650 -3.12937 D2 -1.01568 -0.00001 0.00000 0.00969 0.00968 -1.00599 D3 1.00970 -0.00002 -0.00000 0.00442 0.00440 1.01411 D4 -1.04977 0.00002 0.00001 0.00942 0.00945 -1.04032 D5 1.08042 -0.00002 -0.00000 0.00263 0.00263 1.08306 D6 3.10580 -0.00002 -0.00001 -0.00264 -0.00265 3.10316 D7 1.04039 0.00003 0.00001 0.01144 0.01146 1.05185 D8 -3.11260 -0.00001 -0.00000 0.00465 0.00464 -3.10796 D9 -1.08722 -0.00001 -0.00000 -0.00062 -0.00064 -1.08786 D10 -3.14130 0.00021 -0.00001 0.02063 0.02060 -3.12071 D11 -1.00700 -0.00006 0.00001 -0.00289 -0.00282 -1.00982 D12 1.00276 0.00009 0.00000 0.00673 0.00676 1.00952 D13 1.00730 0.00015 -0.00001 0.02154 0.02148 1.02878 D14 -3.14157 -0.00012 0.00001 -0.00199 -0.00194 3.13967 D15 -1.13182 0.00003 0.00000 0.00764 0.00764 -1.12418 D16 -1.00809 0.00008 -0.00001 0.01347 0.01339 -0.99470 D17 1.12622 -0.00019 0.00001 -0.01006 -0.01003 1.11619 D18 3.13597 -0.00004 0.00000 -0.00043 -0.00045 3.13552 D19 -2.66100 0.00054 0.00001 0.34875 0.34903 -2.31197 D20 0.48795 0.00061 0.00001 0.41408 0.41390 0.90185 D21 1.49389 0.00092 -0.00002 0.37334 0.37351 1.86739 D22 -1.64035 0.00099 -0.00001 0.43866 0.43837 -1.20197 D23 -0.52392 0.00089 -0.00002 0.37238 0.37260 -0.15132 D24 2.62503 0.00097 -0.00001 0.43771 0.43747 3.06250 D25 -3.12361 0.00013 0.00001 0.07494 0.07526 -3.04836 D26 0.01987 0.00007 -0.00001 0.01578 0.01610 0.03597 D27 0.01045 0.00005 0.00001 0.00795 0.00764 0.01808 D28 -3.12925 -0.00001 -0.00001 -0.05121 -0.05153 3.10241 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.705203 0.001800 NO RMS Displacement 0.178914 0.001200 NO Predicted change in Energy=-2.006671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001497 0.064383 0.028723 2 6 0 0.040694 0.051302 1.557453 3 6 0 1.451381 -0.198451 2.113817 4 6 0 1.482979 -0.239614 3.620986 5 6 0 2.359751 0.412501 4.392541 6 1 0 2.383411 0.274575 5.469411 7 1 0 3.123861 1.070101 3.982048 8 1 0 0.762203 -0.913842 4.080084 9 1 0 1.815665 -1.155738 1.719719 10 1 0 2.153025 0.564525 1.746835 11 1 0 -0.330981 1.006040 1.948842 12 1 0 -0.653403 -0.718137 1.923223 13 1 0 -1.011632 0.256297 -0.340012 14 1 0 0.654982 0.849154 -0.372743 15 1 0 0.336024 -0.891234 -0.389515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529288 0.000000 3 C 2.553206 1.536865 0.000000 4 C 3.897635 2.534361 1.508063 0.000000 5 C 4.972470 3.680518 2.528040 1.337640 0.000000 6 H 5.942961 4.565259 3.514605 2.119397 1.085925 7 H 5.137062 4.052472 2.810107 2.130308 1.088488 8 H 4.236640 2.795665 2.202943 1.088518 2.099756 9 H 2.763941 2.152625 1.097458 2.136535 3.146328 10 H 2.798414 2.182018 1.099597 2.146636 2.658121 11 H 2.164282 1.096746 2.157506 2.763724 3.682933 12 H 2.151827 1.098906 2.176354 2.770472 4.056473 13 H 1.095092 2.179401 3.506352 4.707283 5.812717 14 H 1.097307 2.177056 2.813309 4.221477 5.079846 15 H 1.095461 2.183181 2.826772 4.221876 5.353808 6 7 8 9 10 6 H 0.000000 7 H 1.842112 0.000000 8 H 2.443538 3.085947 0.000000 9 H 4.053186 3.432764 2.596077 0.000000 10 H 3.740952 2.488837 3.092573 1.753241 0.000000 11 H 4.505260 4.009235 3.069721 3.055139 2.531013 12 H 4.773172 4.658785 2.587333 2.515791 3.090691 13 H 6.728748 6.036951 4.904382 3.772260 3.803286 14 H 6.119507 5.010827 4.790335 3.121726 2.611083 15 H 6.314897 5.543413 4.489928 2.590013 3.159860 11 12 13 14 15 11 H 0.000000 12 H 1.754251 0.000000 13 H 2.502849 2.489996 0.000000 14 H 2.527151 3.072414 1.769224 0.000000 15 H 3.084228 2.521445 1.770722 1.769454 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439644 -0.213745 -0.064803 2 6 0 -1.086782 0.480874 -0.226026 3 6 0 0.076932 -0.344093 0.345945 4 6 0 1.406298 0.355238 0.211868 5 6 0 2.529298 -0.204334 -0.251846 6 1 0 3.475873 0.327803 -0.244143 7 1 0 2.565978 -1.231573 -0.609949 8 1 0 1.432558 1.374793 0.592249 9 1 0 -0.123018 -0.536990 1.407653 10 1 0 0.124846 -1.331570 -0.135415 11 1 0 -0.892883 0.679377 -1.287088 12 1 0 -1.132305 1.463532 0.263775 13 1 0 -3.248053 0.389456 -0.491241 14 1 0 -2.444516 -1.184463 -0.576435 15 1 0 -2.675094 -0.394001 0.989761 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2675279 2.0849598 2.0240870 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.1941489950 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.83D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998405 0.056343 0.001548 0.003313 Ang= 6.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.534291374 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0104 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 0.000043148 0.002771052 -0.000820452 2 6 -0.000158076 0.000989353 -0.002393208 3 6 -0.002194924 0.002244503 0.003971715 4 6 0.009575335 0.000364825 -0.001659555 5 6 -0.002324205 -0.003989400 -0.001261470 6 1 -0.001747368 0.001380471 0.001163881 7 1 -0.001134453 0.000223461 -0.001401220 8 1 -0.001594549 -0.000241993 0.002165862 9 1 0.000582721 -0.002892205 -0.000337556 10 1 -0.001601604 0.000253112 0.000079093 11 1 -0.000599092 0.000900626 -0.000113961 12 1 0.001434626 -0.000583743 0.001826868 13 1 -0.000452111 -0.000174095 -0.000581690 14 1 -0.000109085 -0.000298199 -0.000530786 15 1 0.000279639 -0.000947766 -0.000107520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009575335 RMS 0.002083910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005439627 RMS 0.001316492 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.22D-03 DEPred=-2.01D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 7.1352D-01 2.9520D+00 Trust test= 6.06D-01 RLast= 9.84D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00261 0.00354 0.01836 0.02865 Eigenvalues --- 0.03277 0.03411 0.04087 0.04775 0.05275 Eigenvalues --- 0.05458 0.05570 0.08604 0.09410 0.12594 Eigenvalues --- 0.13219 0.15772 0.15926 0.16000 0.16000 Eigenvalues --- 0.16024 0.18416 0.21794 0.21949 0.24721 Eigenvalues --- 0.28707 0.29511 0.30869 0.33049 0.33404 Eigenvalues --- 0.33418 0.33503 0.33636 0.33989 0.34024 Eigenvalues --- 0.34920 0.35298 0.46291 1.11048 RFO step: Lambda=-2.85590977D-04 EMin= 1.85162642D-03 Quartic linear search produced a step of -0.01606. Iteration 1 RMS(Cart)= 0.02654161 RMS(Int)= 0.00033504 Iteration 2 RMS(Cart)= 0.00060509 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88994 0.00206 0.00006 0.00197 0.00202 2.89196 R2 2.06942 0.00058 0.00002 -0.00019 -0.00017 2.06926 R3 2.07361 -0.00008 -0.00001 0.00035 0.00034 2.07395 R4 2.07012 0.00095 0.00006 -0.00132 -0.00126 2.06886 R5 2.90425 0.00101 -0.00003 0.00061 0.00058 2.90483 R6 2.07255 0.00095 0.00007 -0.00129 -0.00122 2.07133 R7 2.07663 0.00011 0.00001 -0.00098 -0.00097 2.07566 R8 2.84983 -0.00087 0.00011 0.00484 0.00495 2.85477 R9 2.07389 0.00284 0.00013 -0.00325 -0.00312 2.07078 R10 2.07794 -0.00087 -0.00002 -0.00087 -0.00090 2.07704 R11 2.52777 -0.00544 -0.00011 0.00081 0.00070 2.52847 R12 2.05700 0.00212 0.00011 -0.00101 -0.00090 2.05611 R13 2.05210 0.00094 0.00003 0.00062 0.00065 2.05275 R14 2.05694 -0.00013 0.00001 0.00015 0.00016 2.05711 A1 1.94100 0.00054 0.00005 0.00093 0.00098 1.94198 A2 1.93540 0.00091 0.00009 0.00071 0.00080 1.93621 A3 1.94589 -0.00074 -0.00009 -0.00045 -0.00055 1.94535 A4 1.87804 -0.00045 0.00001 -0.00096 -0.00095 1.87710 A5 1.88267 -0.00013 -0.00004 -0.00004 -0.00008 1.88258 A6 1.87794 -0.00018 -0.00003 -0.00026 -0.00028 1.87765 A7 1.96795 0.00127 0.00010 0.00171 0.00181 1.96976 A8 1.91835 -0.00103 -0.00009 -0.00011 -0.00019 1.91816 A9 1.89919 0.00132 0.00022 -0.00082 -0.00060 1.89859 A10 1.90006 0.00042 0.00008 -0.00050 -0.00042 1.89964 A11 1.92355 -0.00234 -0.00033 -0.00003 -0.00035 1.92320 A12 1.85115 0.00029 0.00001 -0.00039 -0.00038 1.85076 A13 1.96651 0.00306 0.00021 -0.00077 -0.00056 1.96595 A14 1.89277 -0.00012 0.00013 0.00317 0.00331 1.89608 A15 1.93064 -0.00227 -0.00036 -0.00243 -0.00280 1.92784 A16 1.90511 -0.00142 0.00011 -0.00370 -0.00358 1.90153 A17 1.91677 -0.00035 -0.00008 0.00158 0.00150 1.91827 A18 1.84792 0.00098 -0.00003 0.00232 0.00230 1.85022 A19 2.18571 0.00081 0.00007 0.00059 0.00057 2.18628 A20 2.00926 0.00104 0.00023 -0.00378 -0.00365 2.00561 A21 2.08600 -0.00174 -0.00027 0.00482 0.00446 2.09046 A22 2.12275 0.00068 0.00005 0.00085 0.00087 2.12363 A23 2.13783 -0.00195 -0.00021 0.00428 0.00404 2.14187 A24 2.02130 0.00139 0.00017 -0.00443 -0.00429 2.01701 D1 -3.12937 -0.00087 -0.00027 0.00389 0.00363 -3.12574 D2 -1.00599 -0.00020 -0.00016 0.00435 0.00420 -1.00180 D3 1.01411 0.00032 -0.00007 0.00336 0.00329 1.01740 D4 -1.04032 -0.00047 -0.00015 0.00377 0.00362 -1.03670 D5 1.08306 0.00020 -0.00004 0.00423 0.00419 1.08724 D6 3.10316 0.00072 0.00004 0.00324 0.00328 3.10644 D7 1.05185 -0.00057 -0.00018 0.00362 0.00344 1.05529 D8 -3.10796 0.00010 -0.00007 0.00408 0.00400 -3.10396 D9 -1.08786 0.00062 0.00001 0.00309 0.00310 -1.08476 D10 -3.12071 -0.00032 -0.00033 0.00904 0.00871 -3.11199 D11 -1.00982 -0.00023 0.00005 0.00608 0.00612 -1.00370 D12 1.00952 -0.00038 -0.00011 0.00936 0.00925 1.01877 D13 1.02878 -0.00015 -0.00034 0.00839 0.00805 1.03683 D14 3.13967 -0.00007 0.00003 0.00542 0.00545 -3.13806 D15 -1.12418 -0.00021 -0.00012 0.00871 0.00858 -1.11559 D16 -0.99470 0.00057 -0.00021 0.00916 0.00894 -0.98576 D17 1.11619 0.00065 0.00016 0.00619 0.00635 1.12254 D18 3.13552 0.00051 0.00001 0.00947 0.00948 -3.13818 D19 -2.31197 0.00179 -0.00560 0.06782 0.06219 -2.24978 D20 0.90185 0.00016 -0.00665 0.04101 0.03439 0.93624 D21 1.86739 0.00094 -0.00600 0.06686 0.06084 1.92823 D22 -1.20197 -0.00069 -0.00704 0.04005 0.03304 -1.16894 D23 -0.15132 0.00076 -0.00598 0.06529 0.05928 -0.09204 D24 3.06250 -0.00087 -0.00702 0.03848 0.03148 3.09398 D25 -3.04836 -0.00289 -0.00121 -0.03741 -0.03866 -3.08701 D26 0.03597 -0.00024 -0.00026 -0.02237 -0.02267 0.01330 D27 0.01808 -0.00108 -0.00012 -0.00985 -0.00993 0.00816 D28 3.10241 0.00157 0.00083 0.00519 0.00606 3.10847 Item Value Threshold Converged? Maximum Force 0.005440 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.086506 0.001800 NO RMS Displacement 0.026624 0.001200 NO Predicted change in Energy=-1.433682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002827 0.069029 0.031448 2 6 0 0.049750 0.056910 1.560856 3 6 0 1.460484 -0.214499 2.107718 4 6 0 1.499175 -0.265942 3.617026 5 6 0 2.345190 0.422485 4.392006 6 1 0 2.355061 0.303529 5.471696 7 1 0 3.089990 1.105797 3.987841 8 1 0 0.793993 -0.959618 4.070204 9 1 0 1.811852 -1.173170 1.709865 10 1 0 2.167076 0.543250 1.740816 11 1 0 -0.303617 1.017128 1.953977 12 1 0 -0.653290 -0.700586 1.932880 13 1 0 -1.014836 0.280160 -0.329516 14 1 0 0.662095 0.840355 -0.377708 15 1 0 0.309360 -0.892966 -0.387695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530360 0.000000 3 C 2.555888 1.537170 0.000000 4 C 3.901869 2.536316 1.510680 0.000000 5 C 4.965137 3.663073 2.531092 1.338009 0.000000 6 H 5.933879 4.546421 3.519228 2.120528 1.086268 7 H 5.127714 4.029080 2.816617 2.133041 1.088574 8 H 4.243182 2.807856 2.202445 1.088044 2.102375 9 H 2.766441 2.154136 1.095808 2.134969 3.166141 10 H 2.802731 2.179904 1.099123 2.149662 2.659910 11 H 2.164598 1.096098 2.156987 2.768042 3.648804 12 H 2.151942 1.098393 2.175980 2.767376 4.037261 13 H 1.095004 2.180984 3.508847 4.711016 5.796793 14 H 1.097485 2.178712 2.815579 4.228770 5.075195 15 H 1.094795 2.183234 2.830634 4.224524 5.359156 6 7 8 9 10 6 H 0.000000 7 H 1.839995 0.000000 8 H 2.448806 3.089390 0.000000 9 H 4.077633 3.466483 2.579310 0.000000 10 H 3.743296 2.493461 3.093545 1.753066 0.000000 11 H 4.466781 3.957402 3.096884 3.054865 2.524741 12 H 4.752014 4.636597 2.594201 2.519920 3.088443 13 H 6.709010 6.014220 4.915938 3.776427 3.805267 14 H 6.113088 5.002314 4.800128 3.119965 2.615604 15 H 6.320518 5.556282 4.484660 2.595332 3.169287 11 12 13 14 15 11 H 0.000000 12 H 1.753071 0.000000 13 H 2.502658 2.492191 0.000000 14 H 2.529942 3.073037 1.768683 0.000000 15 H 3.083444 2.519677 1.770057 1.768877 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439954 -0.206231 -0.069778 2 6 0 -1.078868 0.472583 -0.239067 3 6 0 0.074704 -0.343203 0.366456 4 6 0 1.410156 0.350241 0.232833 5 6 0 2.521270 -0.202946 -0.266845 6 1 0 3.465161 0.334187 -0.289982 7 1 0 2.553054 -1.224944 -0.640344 8 1 0 1.440073 1.366015 0.621611 9 1 0 -0.134671 -0.510460 1.428992 10 1 0 0.123005 -1.340239 -0.093608 11 1 0 -0.874546 0.638764 -1.303053 12 1 0 -1.120962 1.469022 0.221154 13 1 0 -3.239557 0.388410 -0.523729 14 1 0 -2.448337 -1.193216 -0.549637 15 1 0 -2.687064 -0.350202 0.987002 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0148529 2.0855887 2.0319734 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.1592430730 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.90D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 0.006236 0.000230 0.000772 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.534506873 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0104 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 0.000448114 0.003053479 -0.000349677 2 6 -0.000253684 0.000615500 -0.002646182 3 6 -0.001509538 0.002083158 0.005532876 4 6 0.008661522 0.002868780 -0.003228435 5 6 -0.002725973 -0.004009286 -0.000791247 6 1 -0.001357042 0.000427709 0.000855517 7 1 -0.001384060 0.000066248 -0.001842646 8 1 -0.001519904 -0.000437315 0.002638107 9 1 0.000707437 -0.003607127 -0.001240064 10 1 -0.001285128 0.000372496 0.000226546 11 1 -0.000624300 0.001232215 0.000070579 12 1 0.001161249 -0.000830073 0.001846901 13 1 -0.000570134 -0.000180580 -0.000401099 14 1 -0.000130138 -0.000344199 -0.000388179 15 1 0.000381578 -0.001311004 -0.000282998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661522 RMS 0.002194255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295484 RMS 0.001355344 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.15D-04 DEPred=-1.43D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.2000D+00 3.9516D-01 Trust test= 1.50D+00 RLast= 1.32D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00260 0.00354 0.01695 0.02792 Eigenvalues --- 0.03332 0.03402 0.03669 0.04782 0.05270 Eigenvalues --- 0.05452 0.05532 0.08490 0.09405 0.12547 Eigenvalues --- 0.12755 0.15752 0.15927 0.15983 0.16000 Eigenvalues --- 0.16043 0.18514 0.21803 0.21946 0.23997 Eigenvalues --- 0.28702 0.29313 0.30859 0.33031 0.33382 Eigenvalues --- 0.33418 0.33509 0.33636 0.33988 0.34028 Eigenvalues --- 0.34933 0.35176 0.44641 0.81832 RFO step: Lambda=-2.46838046D-04 EMin= 1.70575536D-03 Quartic linear search produced a step of 1.09317. Iteration 1 RMS(Cart)= 0.04164605 RMS(Int)= 0.00078372 Iteration 2 RMS(Cart)= 0.00132750 RMS(Int)= 0.00007511 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00007511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89196 0.00143 0.00221 0.00135 0.00356 2.89552 R2 2.06926 0.00062 -0.00018 0.00081 0.00063 2.06988 R3 2.07395 -0.00018 0.00037 -0.00020 0.00017 2.07411 R4 2.06886 0.00137 -0.00138 0.00221 0.00084 2.06970 R5 2.90483 0.00078 0.00063 0.00035 0.00098 2.90581 R6 2.07133 0.00131 -0.00134 0.00201 0.00067 2.07200 R7 2.07566 0.00045 -0.00106 0.00102 -0.00004 2.07562 R8 2.85477 -0.00229 0.00541 -0.00225 0.00316 2.85793 R9 2.07078 0.00383 -0.00341 0.00566 0.00226 2.07303 R10 2.07704 -0.00065 -0.00098 -0.00077 -0.00175 2.07529 R11 2.52847 -0.00630 0.00076 -0.00542 -0.00466 2.52381 R12 2.05611 0.00236 -0.00098 0.00430 0.00332 2.05943 R13 2.05275 0.00079 0.00071 0.00128 0.00198 2.05473 R14 2.05711 -0.00022 0.00018 0.00080 0.00098 2.05809 A1 1.94198 0.00027 0.00107 -0.00074 0.00033 1.94231 A2 1.93621 0.00079 0.00088 0.00261 0.00348 1.93969 A3 1.94535 -0.00063 -0.00060 -0.00194 -0.00253 1.94282 A4 1.87710 -0.00026 -0.00103 0.00074 -0.00030 1.87680 A5 1.88258 -0.00004 -0.00009 -0.00045 -0.00054 1.88204 A6 1.87765 -0.00014 -0.00031 -0.00019 -0.00050 1.87716 A7 1.96976 0.00076 0.00198 -0.00008 0.00190 1.97166 A8 1.91816 -0.00083 -0.00021 -0.00060 -0.00081 1.91735 A9 1.89859 0.00141 -0.00065 0.00550 0.00485 1.90344 A10 1.89964 0.00049 -0.00045 0.00085 0.00040 1.90004 A11 1.92320 -0.00210 -0.00039 -0.00675 -0.00714 1.91606 A12 1.85076 0.00022 -0.00042 0.00112 0.00070 1.85146 A13 1.96595 0.00240 -0.00061 -0.00117 -0.00180 1.96415 A14 1.89608 -0.00043 0.00362 0.00118 0.00481 1.90089 A15 1.92784 -0.00173 -0.00306 -0.00655 -0.00963 1.91822 A16 1.90153 -0.00070 -0.00392 0.00578 0.00186 1.90339 A17 1.91827 -0.00047 0.00164 -0.00309 -0.00150 1.91677 A18 1.85022 0.00084 0.00251 0.00446 0.00699 1.85722 A19 2.18628 0.00063 0.00062 0.00033 0.00062 2.18689 A20 2.00561 0.00152 -0.00399 0.00400 -0.00032 2.00528 A21 2.09046 -0.00210 0.00487 -0.00401 0.00053 2.09099 A22 2.12363 0.00058 0.00096 0.00127 0.00213 2.12576 A23 2.14187 -0.00245 0.00442 -0.00570 -0.00137 2.14050 A24 2.01701 0.00193 -0.00469 0.00449 -0.00028 2.01673 D1 -3.12574 -0.00082 0.00397 -0.00285 0.00112 -3.12462 D2 -1.00180 -0.00026 0.00459 -0.00224 0.00235 -0.99945 D3 1.01740 0.00034 0.00360 0.00188 0.00548 1.02288 D4 -1.03670 -0.00045 0.00396 -0.00067 0.00329 -1.03341 D5 1.08724 0.00011 0.00458 -0.00006 0.00451 1.09176 D6 3.10644 0.00071 0.00359 0.00406 0.00765 3.11409 D7 1.05529 -0.00051 0.00376 -0.00045 0.00331 1.05860 D8 -3.10396 0.00004 0.00438 0.00016 0.00454 -3.09942 D9 -1.08476 0.00065 0.00339 0.00429 0.00767 -1.07709 D10 -3.11199 -0.00049 0.00953 -0.00304 0.00650 -3.10550 D11 -1.00370 -0.00013 0.00669 0.00429 0.01099 -0.99270 D12 1.01877 -0.00033 0.01011 0.00670 0.01680 1.03557 D13 1.03683 -0.00029 0.00880 -0.00283 0.00598 1.04280 D14 -3.13806 0.00006 0.00596 0.00450 0.01047 -3.12759 D15 -1.11559 -0.00013 0.00938 0.00691 0.01627 -1.09932 D16 -0.98576 0.00033 0.00978 -0.00091 0.00888 -0.97688 D17 1.12254 0.00069 0.00694 0.00642 0.01337 1.13591 D18 -3.13818 0.00050 0.01036 0.00883 0.01917 -3.11901 D19 -2.24978 0.00128 0.06798 0.03073 0.09868 -2.15110 D20 0.93624 0.00020 0.03759 0.02237 0.06000 0.99624 D21 1.92823 0.00075 0.06650 0.02602 0.09250 2.02073 D22 -1.16894 -0.00032 0.03612 0.01767 0.05382 -1.11512 D23 -0.09204 0.00040 0.06480 0.01910 0.08387 -0.00817 D24 3.09398 -0.00067 0.03441 0.01075 0.04519 3.13917 D25 -3.08701 -0.00171 -0.04226 -0.00521 -0.04751 -3.13453 D26 0.01330 0.00011 -0.02478 -0.00324 -0.02807 -0.01477 D27 0.00816 -0.00050 -0.01085 0.00372 -0.00710 0.00106 D28 3.10847 0.00132 0.00662 0.00568 0.01235 3.12082 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.125560 0.001800 NO RMS Displacement 0.041778 0.001200 NO Predicted change in Energy=-2.021370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006373 0.079145 0.037124 2 6 0 0.065138 0.065528 1.567638 3 6 0 1.474443 -0.243019 2.099753 4 6 0 1.523440 -0.303332 3.610105 5 6 0 2.317570 0.438215 4.386726 6 1 0 2.310487 0.343272 5.469866 7 1 0 3.026110 1.160145 3.983101 8 1 0 0.844791 -1.026062 4.062616 9 1 0 1.805547 -1.206062 1.691914 10 1 0 2.185382 0.509784 1.733848 11 1 0 -0.259184 1.034920 1.964251 12 1 0 -0.648293 -0.675132 1.953453 13 1 0 -1.016825 0.318148 -0.311622 14 1 0 0.674940 0.829430 -0.384247 15 1 0 0.272285 -0.893118 -0.383112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532243 0.000000 3 C 2.559500 1.537689 0.000000 4 C 3.905484 2.536607 1.512350 0.000000 5 C 4.944560 3.627616 2.530847 1.335542 0.000000 6 H 5.912046 4.510668 3.521416 2.120436 1.087317 7 H 5.092665 3.974922 2.814878 2.130471 1.089094 8 H 4.260345 2.832727 2.205096 1.089803 2.101959 9 H 2.770043 2.159029 1.097002 2.138683 3.198097 10 H 2.805015 2.172654 1.098196 2.149341 2.657133 11 H 2.165927 1.096453 2.157998 2.770831 3.586656 12 H 2.157153 1.098369 2.171206 2.756657 3.994584 13 H 1.095336 2.183135 3.512272 4.713717 5.762558 14 H 1.097574 2.182947 2.821277 4.237682 5.060974 15 H 1.095237 2.183423 2.834154 4.225993 5.357890 6 7 8 9 10 6 H 0.000000 7 H 1.841160 0.000000 8 H 2.450244 3.089333 0.000000 9 H 4.114405 3.512584 2.564309 0.000000 10 H 3.741820 2.487756 3.095023 1.757885 0.000000 11 H 4.401241 3.858055 3.141583 3.059294 2.510928 12 H 4.707089 4.581370 2.607876 2.524207 3.079281 13 H 6.670626 5.958098 4.940291 3.781951 3.804577 14 H 6.097705 4.971026 4.821441 3.119606 2.621056 15 H 6.319832 5.555470 4.484410 2.598953 3.179558 11 12 13 14 15 11 H 0.000000 12 H 1.753796 0.000000 13 H 2.503474 2.500597 0.000000 14 H 2.535795 3.078879 1.768828 0.000000 15 H 3.083813 2.520817 1.770333 1.768984 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437583 -0.195358 -0.078545 2 6 0 -1.064055 0.459289 -0.259175 3 6 0 0.072227 -0.337728 0.402728 4 6 0 1.415758 0.342129 0.261576 5 6 0 2.502401 -0.203265 -0.291075 6 1 0 3.443879 0.336641 -0.357250 7 1 0 2.514201 -1.218215 -0.685870 8 1 0 1.461146 1.355586 0.659715 9 1 0 -0.155458 -0.463254 1.468475 10 1 0 0.119178 -1.347869 -0.025577 11 1 0 -0.842717 0.571888 -1.327135 12 1 0 -1.094397 1.476473 0.154142 13 1 0 -3.223035 0.385103 -0.574418 14 1 0 -2.453557 -1.206118 -0.506071 15 1 0 -2.701731 -0.280630 0.980934 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5653852 2.0923702 2.0509899 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.2083045386 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.97D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999936 0.011183 0.000207 0.001572 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.534782280 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0104 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 0.000464264 0.002046634 0.000316044 2 6 -0.000535316 0.000038966 -0.002494742 3 6 -0.000402076 0.001649363 0.005956904 4 6 0.004148656 0.002481050 -0.004966882 5 6 -0.000921141 -0.002025893 0.001139476 6 1 -0.000679508 -0.000363939 0.000043290 7 1 -0.001445137 -0.000272881 -0.001631574 8 1 -0.000600674 0.000016969 0.002076085 9 1 0.000306747 -0.002523515 -0.001334208 10 1 -0.000202289 0.000175373 0.000125738 11 1 -0.000334386 0.000901074 0.000194831 12 1 0.000462015 -0.000615170 0.001056064 13 1 -0.000405407 -0.000185512 -0.000172729 14 1 -0.000119808 -0.000301104 0.000018050 15 1 0.000264059 -0.001021414 -0.000326347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956904 RMS 0.001675411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550838 RMS 0.000956137 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.75D-04 DEPred=-2.02D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.2000D+00 5.9368D-01 Trust test= 1.36D+00 RLast= 1.98D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00261 0.00354 0.01631 0.02965 Eigenvalues --- 0.03189 0.03389 0.03675 0.04784 0.05299 Eigenvalues --- 0.05462 0.05497 0.08432 0.09340 0.12524 Eigenvalues --- 0.12987 0.15727 0.15937 0.15999 0.16019 Eigenvalues --- 0.16078 0.18448 0.21854 0.21998 0.23310 Eigenvalues --- 0.28589 0.29606 0.31524 0.33017 0.33414 Eigenvalues --- 0.33444 0.33509 0.33639 0.33994 0.34032 Eigenvalues --- 0.34933 0.35480 0.44116 0.69309 RFO step: Lambda=-1.13294104D-04 EMin= 1.56273198D-03 Quartic linear search produced a step of 0.56779. Iteration 1 RMS(Cart)= 0.02993367 RMS(Int)= 0.00042620 Iteration 2 RMS(Cart)= 0.00067185 RMS(Int)= 0.00004627 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89552 0.00016 0.00202 -0.00143 0.00059 2.89611 R2 2.06988 0.00039 0.00036 0.00027 0.00063 2.07051 R3 2.07411 -0.00029 0.00010 -0.00062 -0.00052 2.07359 R4 2.06970 0.00110 0.00047 0.00115 0.00163 2.07132 R5 2.90581 0.00085 0.00056 0.00280 0.00336 2.90917 R6 2.07200 0.00097 0.00038 0.00074 0.00112 2.07311 R7 2.07562 0.00049 -0.00003 0.00063 0.00061 2.07623 R8 2.85793 -0.00331 0.00179 -0.00688 -0.00508 2.85284 R9 2.07303 0.00280 0.00128 0.00216 0.00344 2.07647 R10 2.07529 -0.00005 -0.00100 0.00072 -0.00027 2.07502 R11 2.52381 -0.00355 -0.00265 -0.00042 -0.00307 2.52074 R12 2.05943 0.00122 0.00189 0.00053 0.00241 2.06184 R13 2.05473 0.00008 0.00113 -0.00080 0.00033 2.05506 R14 2.05809 -0.00052 0.00056 -0.00080 -0.00024 2.05785 A1 1.94231 0.00009 0.00019 0.00027 0.00045 1.94276 A2 1.93969 0.00020 0.00198 -0.00113 0.00085 1.94053 A3 1.94282 -0.00025 -0.00144 0.00005 -0.00138 1.94143 A4 1.87680 0.00002 -0.00017 0.00134 0.00116 1.87796 A5 1.88204 -0.00005 -0.00031 -0.00056 -0.00087 1.88117 A6 1.87716 -0.00002 -0.00028 0.00009 -0.00019 1.87696 A7 1.97166 0.00018 0.00108 -0.00048 0.00060 1.97226 A8 1.91735 -0.00034 -0.00046 0.00067 0.00021 1.91755 A9 1.90344 0.00083 0.00275 0.00090 0.00366 1.90710 A10 1.90004 0.00028 0.00023 -0.00035 -0.00012 1.89992 A11 1.91606 -0.00105 -0.00405 -0.00102 -0.00507 1.91099 A12 1.85146 0.00009 0.00040 0.00031 0.00070 1.85216 A13 1.96415 0.00160 -0.00102 0.00260 0.00156 1.96571 A14 1.90089 -0.00079 0.00273 -0.00546 -0.00272 1.89816 A15 1.91822 -0.00061 -0.00547 0.00279 -0.00268 1.91553 A16 1.90339 -0.00012 0.00106 0.00051 0.00157 1.90496 A17 1.91677 -0.00056 -0.00085 -0.00018 -0.00106 1.91571 A18 1.85722 0.00042 0.00397 -0.00052 0.00346 1.86067 A19 2.18689 0.00042 0.00035 0.00058 0.00073 2.18762 A20 2.00528 0.00154 -0.00018 0.00450 0.00412 2.00940 A21 2.09099 -0.00195 0.00030 -0.00507 -0.00497 2.08603 A22 2.12576 0.00037 0.00121 0.00080 0.00194 2.12770 A23 2.14050 -0.00223 -0.00078 -0.00621 -0.00705 2.13345 A24 2.01673 0.00188 -0.00016 0.00551 0.00528 2.02201 D1 -3.12462 -0.00045 0.00063 -0.00526 -0.00463 -3.12925 D2 -0.99945 -0.00020 0.00133 -0.00555 -0.00422 -1.00367 D3 1.02288 0.00018 0.00311 -0.00429 -0.00118 1.02170 D4 -1.03341 -0.00022 0.00187 -0.00415 -0.00229 -1.03570 D5 1.09176 0.00002 0.00256 -0.00444 -0.00188 1.08988 D6 3.11409 0.00040 0.00434 -0.00318 0.00116 3.11525 D7 1.05860 -0.00028 0.00188 -0.00477 -0.00289 1.05570 D8 -3.09942 -0.00004 0.00258 -0.00506 -0.00249 -3.10191 D9 -1.07709 0.00035 0.00436 -0.00380 0.00056 -1.07653 D10 -3.10550 -0.00031 0.00369 0.00038 0.00407 -3.10142 D11 -0.99270 0.00003 0.00624 -0.00105 0.00519 -0.98751 D12 1.03557 -0.00026 0.00954 -0.00324 0.00629 1.04186 D13 1.04280 -0.00020 0.00339 0.00009 0.00349 1.04630 D14 -3.12759 0.00014 0.00594 -0.00134 0.00461 -3.12298 D15 -1.09932 -0.00015 0.00924 -0.00352 0.00571 -1.09361 D16 -0.97688 0.00011 0.00504 0.00047 0.00552 -0.97137 D17 1.13591 0.00046 0.00759 -0.00096 0.00663 1.14254 D18 -3.11901 0.00017 0.01089 -0.00314 0.00774 -3.11127 D19 -2.15110 0.00035 0.05603 0.01302 0.06907 -2.08203 D20 0.99624 -0.00003 0.03407 0.01132 0.04536 1.04160 D21 2.02073 0.00039 0.05252 0.01787 0.07041 2.09113 D22 -1.11512 0.00001 0.03056 0.01616 0.04670 -1.06842 D23 -0.00817 0.00027 0.04762 0.01830 0.06594 0.05777 D24 3.13917 -0.00011 0.02566 0.01659 0.04223 -3.10178 D25 -3.13453 -0.00039 -0.02698 0.00218 -0.02476 3.12390 D26 -0.01477 0.00044 -0.01594 0.00770 -0.00820 -0.02297 D27 0.00106 0.00002 -0.00403 0.00399 -0.00007 0.00099 D28 3.12082 0.00084 0.00701 0.00951 0.01649 3.13731 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.105783 0.001800 NO RMS Displacement 0.029977 0.001200 NO Predicted change in Energy=-9.785379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006951 0.086839 0.042147 2 6 0 0.074679 0.073187 1.572467 3 6 0 1.482783 -0.261857 2.096819 4 6 0 1.540937 -0.327520 3.603928 5 6 0 2.297797 0.448357 4.381436 6 1 0 2.284012 0.363662 5.465534 7 1 0 2.970132 1.201045 3.972447 8 1 0 0.885601 -1.070548 4.060984 9 1 0 1.793146 -1.230723 1.681629 10 1 0 2.202228 0.481947 1.729568 11 1 0 -0.229054 1.049211 1.970752 12 1 0 -0.646591 -0.655380 1.967539 13 1 0 -1.016360 0.340101 -0.300552 14 1 0 0.683448 0.824930 -0.385206 15 1 0 0.253652 -0.891387 -0.378077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532557 0.000000 3 C 2.561753 1.539467 0.000000 4 C 3.905629 2.537186 1.509660 0.000000 5 C 4.926661 3.601848 2.527474 1.333919 0.000000 6 H 5.893918 4.485699 3.518733 2.120252 1.087489 7 H 5.054873 3.926272 2.805400 2.124833 1.088965 8 H 4.276360 2.856299 2.206480 1.091080 2.098585 9 H 2.768433 2.159914 1.098822 2.138836 3.219152 10 H 2.807841 2.172149 1.098052 2.146106 2.653802 11 H 2.166796 1.097044 2.159903 2.774080 3.543642 12 H 2.160362 1.098691 2.169288 2.751462 3.964159 13 H 1.095669 2.183989 3.515033 4.714918 5.737278 14 H 1.097297 2.183622 2.824977 4.239885 5.046662 15 H 1.096097 2.183360 2.834111 4.222726 5.350365 6 7 8 9 10 6 H 0.000000 7 H 1.844256 0.000000 8 H 2.446481 3.084354 0.000000 9 H 4.135330 3.542124 2.551593 0.000000 10 H 3.738733 2.477354 3.095036 1.761501 0.000000 11 H 4.358782 3.776854 3.178822 3.061206 2.508204 12 H 4.675773 4.532842 2.627260 2.522912 3.076672 13 H 6.643851 5.906933 4.962901 3.780192 3.807994 14 H 6.083234 4.935537 4.837594 3.119126 2.626138 15 H 6.312314 5.539368 4.487397 2.593758 3.182006 11 12 13 14 15 11 H 0.000000 12 H 1.754986 0.000000 13 H 2.506294 2.504385 0.000000 14 H 2.536435 3.081515 1.769626 0.000000 15 H 3.084789 2.523500 1.770735 1.769328 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434176 -0.189573 -0.082271 2 6 0 -1.054341 0.448360 -0.276764 3 6 0 0.072246 -0.328094 0.428841 4 6 0 1.418898 0.337443 0.278303 5 6 0 2.487354 -0.206486 -0.306405 6 1 0 3.428168 0.331095 -0.398647 7 1 0 2.474769 -1.215362 -0.716106 8 1 0 1.482067 1.350948 0.677392 9 1 0 -0.171287 -0.411184 1.497109 10 1 0 0.118623 -1.352755 0.036875 11 1 0 -0.822220 0.515721 -1.346852 12 1 0 -1.076762 1.481579 0.096166 13 1 0 -3.212306 0.377360 -0.605331 14 1 0 -2.454603 -1.216068 -0.469507 15 1 0 -2.706329 -0.231234 0.978684 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2550599 2.0992842 2.0671452 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.3055753710 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.98D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999936 0.011241 -0.000023 0.001131 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.534912354 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0104 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 0.000382754 0.001014124 0.000411831 2 6 -0.000328926 -0.000066622 -0.001549821 3 6 -0.000069159 0.000630270 0.003901881 4 6 0.000976356 0.001484719 -0.003655718 5 6 -0.000109931 -0.000411146 0.001448700 6 1 -0.000161202 -0.000564899 -0.000218593 7 1 -0.000793839 -0.000335661 -0.001010558 8 1 -0.000040265 0.000086614 0.001237348 9 1 0.000222020 -0.001271358 -0.000997211 10 1 -0.000000258 0.000052233 -0.000053043 11 1 -0.000175370 0.000487288 0.000141620 12 1 0.000218439 -0.000312530 0.000548330 13 1 -0.000180328 -0.000115560 -0.000037167 14 1 -0.000067601 -0.000152625 0.000037432 15 1 0.000127310 -0.000524847 -0.000205031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901881 RMS 0.001008794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210917 RMS 0.000533084 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.30D-04 DEPred=-9.79D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.2000D+00 4.4163D-01 Trust test= 1.33D+00 RLast= 1.47D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00169 0.00261 0.00353 0.01724 0.02967 Eigenvalues --- 0.03347 0.03470 0.03646 0.04788 0.05366 Eigenvalues --- 0.05453 0.05483 0.08271 0.09274 0.12189 Eigenvalues --- 0.12963 0.15584 0.15958 0.15999 0.16003 Eigenvalues --- 0.16040 0.17122 0.21875 0.22049 0.22634 Eigenvalues --- 0.28378 0.29634 0.31738 0.33020 0.33403 Eigenvalues --- 0.33454 0.33498 0.33637 0.33993 0.34038 Eigenvalues --- 0.34934 0.35762 0.38026 0.62024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-7.55377643D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21111 -0.21111 Iteration 1 RMS(Cart)= 0.00727589 RMS(Int)= 0.00003212 Iteration 2 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89611 -0.00022 0.00013 -0.00040 -0.00027 2.89584 R2 2.07051 0.00015 0.00013 0.00026 0.00039 2.07091 R3 2.07359 -0.00016 -0.00011 -0.00032 -0.00043 2.07317 R4 2.07132 0.00058 0.00034 0.00103 0.00137 2.07269 R5 2.90917 0.00032 0.00071 0.00107 0.00178 2.91095 R6 2.07311 0.00053 0.00024 0.00098 0.00122 2.07433 R7 2.07623 0.00026 0.00013 0.00030 0.00043 2.07665 R8 2.85284 -0.00221 -0.00107 -0.00403 -0.00510 2.84774 R9 2.07647 0.00156 0.00073 0.00273 0.00346 2.07993 R10 2.07502 0.00005 -0.00006 0.00001 -0.00005 2.07497 R11 2.52074 -0.00124 -0.00065 -0.00040 -0.00105 2.51969 R12 2.06184 0.00048 0.00051 0.00127 0.00178 2.06362 R13 2.05506 -0.00017 0.00007 -0.00044 -0.00037 2.05468 R14 2.05785 -0.00034 -0.00005 -0.00023 -0.00028 2.05756 A1 1.94276 -0.00001 0.00010 0.00030 0.00040 1.94316 A2 1.94053 0.00007 0.00018 0.00074 0.00092 1.94145 A3 1.94143 -0.00006 -0.00029 -0.00064 -0.00093 1.94051 A4 1.87796 0.00005 0.00025 0.00061 0.00085 1.87881 A5 1.88117 -0.00003 -0.00018 -0.00077 -0.00095 1.88022 A6 1.87696 -0.00002 -0.00004 -0.00027 -0.00031 1.87665 A7 1.97226 -0.00013 0.00013 -0.00027 -0.00014 1.97212 A8 1.91755 -0.00010 0.00004 -0.00009 -0.00005 1.91751 A9 1.90710 0.00050 0.00077 0.00349 0.00427 1.91136 A10 1.89992 0.00021 -0.00003 0.00082 0.00079 1.90071 A11 1.91099 -0.00047 -0.00107 -0.00423 -0.00530 1.90569 A12 1.85216 -0.00000 0.00015 0.00027 0.00041 1.85257 A13 1.96571 0.00084 0.00033 0.00369 0.00402 1.96973 A14 1.89816 -0.00056 -0.00058 -0.00186 -0.00244 1.89572 A15 1.91553 -0.00026 -0.00057 -0.00331 -0.00388 1.91166 A16 1.90496 0.00013 0.00033 0.00295 0.00328 1.90824 A17 1.91571 -0.00031 -0.00022 -0.00054 -0.00076 1.91495 A18 1.86067 0.00012 0.00073 -0.00116 -0.00044 1.86024 A19 2.18762 0.00022 0.00015 0.00092 0.00106 2.18868 A20 2.00940 0.00106 0.00087 0.00522 0.00607 2.01547 A21 2.08603 -0.00128 -0.00105 -0.00613 -0.00720 2.07882 A22 2.12770 0.00012 0.00041 0.00061 0.00102 2.12872 A23 2.13345 -0.00134 -0.00149 -0.00599 -0.00749 2.12596 A24 2.02201 0.00122 0.00112 0.00538 0.00648 2.02850 D1 -3.12925 -0.00022 -0.00098 -0.00547 -0.00645 -3.13570 D2 -1.00367 -0.00012 -0.00089 -0.00467 -0.00556 -1.00924 D3 1.02170 0.00011 -0.00025 -0.00239 -0.00264 1.01906 D4 -1.03570 -0.00012 -0.00048 -0.00400 -0.00448 -1.04018 D5 1.08988 -0.00002 -0.00040 -0.00320 -0.00359 1.08628 D6 3.11525 0.00021 0.00025 -0.00092 -0.00067 3.11458 D7 1.05570 -0.00014 -0.00061 -0.00427 -0.00488 1.05082 D8 -3.10191 -0.00004 -0.00052 -0.00347 -0.00399 -3.10590 D9 -1.07653 0.00019 0.00012 -0.00120 -0.00108 -1.07761 D10 -3.10142 -0.00022 0.00086 -0.00448 -0.00362 -3.10504 D11 -0.98751 0.00011 0.00110 0.00035 0.00144 -0.98607 D12 1.04186 -0.00021 0.00133 -0.00394 -0.00260 1.03926 D13 1.04630 -0.00015 0.00074 -0.00477 -0.00403 1.04226 D14 -3.12298 0.00018 0.00097 0.00006 0.00103 -3.12196 D15 -1.09361 -0.00014 0.00121 -0.00423 -0.00302 -1.09662 D16 -0.97137 -0.00001 0.00116 -0.00323 -0.00206 -0.97343 D17 1.14254 0.00032 0.00140 0.00160 0.00299 1.14553 D18 -3.11127 0.00000 0.00163 -0.00269 -0.00105 -3.11232 D19 -2.08203 -0.00003 0.01458 0.00078 0.01538 -2.06665 D20 1.04160 0.00003 0.00958 0.00104 0.01061 1.05221 D21 2.09113 0.00003 0.01486 -0.00133 0.01355 2.10468 D22 -1.06842 0.00009 0.00986 -0.00107 0.00878 -1.05964 D23 0.05777 -0.00001 0.01392 -0.00132 0.01262 0.07039 D24 -3.10178 0.00005 0.00892 -0.00106 0.00785 -3.09393 D25 3.12390 0.00028 -0.00523 0.00201 -0.00320 3.12070 D26 -0.02297 0.00031 -0.00173 0.00267 0.00096 -0.02201 D27 0.00099 0.00020 -0.00001 0.00163 0.00160 0.00259 D28 3.13731 0.00023 0.00348 0.00229 0.00576 -3.14012 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.026874 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-3.782371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004744 0.090803 0.042808 2 6 0 0.074646 0.074529 1.573076 3 6 0 1.481435 -0.267779 2.099037 4 6 0 1.544283 -0.332304 3.603301 5 6 0 2.294844 0.450199 4.379320 6 1 0 2.282679 0.367642 5.463405 7 1 0 2.955910 1.207998 3.961889 8 1 0 0.895670 -1.077225 4.069036 9 1 0 1.786798 -1.238474 1.679587 10 1 0 2.201949 0.473868 1.729609 11 1 0 -0.226365 1.051610 1.972605 12 1 0 -0.646474 -0.653345 1.970324 13 1 0 -1.014207 0.342691 -0.301402 14 1 0 0.685813 0.829243 -0.383107 15 1 0 0.257219 -0.887591 -0.378073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532412 0.000000 3 C 2.562300 1.540411 0.000000 4 C 3.905843 2.539126 1.506959 0.000000 5 C 4.921646 3.597974 2.525237 1.333364 0.000000 6 H 5.889975 4.482855 3.516351 2.120174 1.087292 7 H 5.037141 3.910610 2.796823 2.119861 1.088815 8 H 4.287836 2.868874 2.208895 1.092023 2.094514 9 H 2.766883 2.160274 1.100651 2.140241 3.224637 10 H 2.803842 2.170113 1.098025 2.143166 2.651445 11 H 2.167114 1.097688 2.161794 2.776613 3.537014 12 H 2.163536 1.098918 2.166385 2.751200 3.958841 13 H 1.095876 2.184302 3.516106 4.716799 5.733283 14 H 1.097072 2.183980 2.827987 4.240002 5.041168 15 H 1.096823 2.183114 2.831774 4.220926 5.345501 6 7 8 9 10 6 H 0.000000 7 H 1.847699 0.000000 8 H 2.440430 3.078688 0.000000 9 H 4.140384 3.544143 2.555303 0.000000 10 H 3.736179 2.467889 3.095993 1.762659 0.000000 11 H 4.353022 3.756139 3.191539 3.063195 2.507896 12 H 4.671613 4.517533 2.638650 2.519468 3.072794 13 H 6.641015 5.889502 4.976396 3.777569 3.806031 14 H 6.078220 4.916888 4.847704 3.121270 2.624601 15 H 6.308800 5.523558 4.496705 2.587797 3.174565 11 12 13 14 15 11 H 0.000000 12 H 1.755952 0.000000 13 H 2.508858 2.507599 0.000000 14 H 2.535922 3.084104 1.770163 0.000000 15 H 3.085456 2.527153 1.770874 1.769529 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432797 -0.191183 -0.082075 2 6 0 -1.053682 0.446051 -0.282721 3 6 0 0.073200 -0.319239 0.436537 4 6 0 1.420181 0.337821 0.278928 5 6 0 2.483590 -0.211559 -0.308610 6 1 0 3.425684 0.321961 -0.408710 7 1 0 2.457104 -1.221498 -0.714614 8 1 0 1.495365 1.354776 0.669652 9 1 0 -0.175890 -0.387712 1.506443 10 1 0 0.116882 -1.349169 0.058392 11 1 0 -0.819778 0.499545 -1.353864 12 1 0 -1.072868 1.483881 0.078056 13 1 0 -3.212123 0.370669 -0.609254 14 1 0 -2.453116 -1.221405 -0.458633 15 1 0 -2.704212 -0.222400 0.980177 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1851104 2.1009967 2.0708955 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.3400276227 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.97D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.005509 -0.000162 0.000357 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.534959597 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0104 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 0.000160559 0.000110555 0.000334733 2 6 -0.000203090 -0.000146011 -0.000493143 3 6 0.000199026 0.000303303 0.001605753 4 6 -0.000406069 0.000377707 -0.001618478 5 6 0.000240150 0.000279164 0.000638730 6 1 0.000047844 -0.000397715 -0.000230940 7 1 -0.000315663 -0.000141882 -0.000299987 8 1 0.000130573 0.000109204 0.000301039 9 1 -0.000005642 -0.000314551 -0.000354787 10 1 0.000278366 -0.000018348 -0.000010625 11 1 -0.000008010 0.000095589 0.000068870 12 1 -0.000110826 -0.000062326 0.000025171 13 1 -0.000029577 -0.000041858 0.000038902 14 1 -0.000011346 -0.000027675 0.000085586 15 1 0.000033706 -0.000125157 -0.000090823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618478 RMS 0.000409622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229382 RMS 0.000222275 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.72D-05 DEPred=-3.78D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.2000D+00 1.1352D-01 Trust test= 1.25D+00 RLast= 3.78D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00163 0.00261 0.00351 0.01745 0.02935 Eigenvalues --- 0.03382 0.03481 0.03805 0.04785 0.05290 Eigenvalues --- 0.05459 0.05485 0.08322 0.09277 0.12199 Eigenvalues --- 0.13361 0.13921 0.15829 0.15985 0.16007 Eigenvalues --- 0.16052 0.16157 0.21615 0.21926 0.22815 Eigenvalues --- 0.27658 0.29573 0.30040 0.33048 0.33379 Eigenvalues --- 0.33450 0.33549 0.33641 0.33974 0.34000 Eigenvalues --- 0.34148 0.34934 0.36221 0.62103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.12174249D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52806 -0.59921 0.07115 Iteration 1 RMS(Cart)= 0.00416243 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89584 -0.00038 -0.00019 -0.00100 -0.00119 2.89465 R2 2.07091 0.00001 0.00016 -0.00011 0.00005 2.07096 R3 2.07317 -0.00006 -0.00019 -0.00000 -0.00019 2.07298 R4 2.07269 0.00015 0.00061 -0.00010 0.00051 2.07320 R5 2.91095 0.00012 0.00070 0.00028 0.00099 2.91194 R6 2.07433 0.00011 0.00056 -0.00021 0.00035 2.07468 R7 2.07665 0.00012 0.00018 0.00016 0.00034 2.07700 R8 2.84774 -0.00123 -0.00233 -0.00242 -0.00475 2.84299 R9 2.07993 0.00041 0.00158 -0.00019 0.00139 2.08132 R10 2.07497 0.00017 -0.00001 0.00056 0.00055 2.07551 R11 2.51969 -0.00011 -0.00034 0.00030 -0.00003 2.51966 R12 2.06362 -0.00002 0.00077 -0.00056 0.00021 2.06383 R13 2.05468 -0.00020 -0.00022 -0.00042 -0.00064 2.05405 R14 2.05756 -0.00018 -0.00013 -0.00024 -0.00038 2.05719 A1 1.94316 -0.00005 0.00018 -0.00027 -0.00009 1.94307 A2 1.94145 -0.00009 0.00042 -0.00091 -0.00048 1.94097 A3 1.94051 0.00007 -0.00039 0.00075 0.00036 1.94086 A4 1.87881 0.00008 0.00037 0.00014 0.00051 1.87932 A5 1.88022 -0.00001 -0.00044 0.00014 -0.00030 1.87992 A6 1.87665 0.00001 -0.00015 0.00017 0.00002 1.87667 A7 1.97212 -0.00027 -0.00012 -0.00115 -0.00127 1.97085 A8 1.91751 0.00010 -0.00004 0.00047 0.00043 1.91794 A9 1.91136 0.00006 0.00199 -0.00134 0.00065 1.91202 A10 1.90071 0.00006 0.00043 -0.00019 0.00024 1.90095 A11 1.90569 0.00011 -0.00244 0.00232 -0.00011 1.90558 A12 1.85257 -0.00005 0.00017 -0.00003 0.00013 1.85270 A13 1.96973 0.00018 0.00201 0.00022 0.00223 1.97196 A14 1.89572 -0.00029 -0.00110 -0.00204 -0.00314 1.89257 A15 1.91166 0.00017 -0.00186 0.00354 0.00168 1.91333 A16 1.90824 0.00014 0.00162 -0.00132 0.00030 1.90854 A17 1.91495 -0.00018 -0.00033 0.00013 -0.00019 1.91476 A18 1.86024 -0.00003 -0.00048 -0.00062 -0.00110 1.85914 A19 2.18868 -0.00004 0.00051 -0.00060 -0.00010 2.18858 A20 2.01547 0.00038 0.00291 -0.00009 0.00283 2.01830 A21 2.07882 -0.00034 -0.00345 0.00080 -0.00265 2.07618 A22 2.12872 -0.00010 0.00040 -0.00119 -0.00079 2.12793 A23 2.12596 -0.00036 -0.00345 0.00064 -0.00281 2.12315 A24 2.02850 0.00047 0.00305 0.00055 0.00360 2.03210 D1 -3.13570 0.00001 -0.00308 -0.00076 -0.00383 -3.13953 D2 -1.00924 -0.00003 -0.00264 -0.00145 -0.00408 -1.01332 D3 1.01906 0.00000 -0.00131 -0.00199 -0.00330 1.01576 D4 -1.04018 0.00000 -0.00220 -0.00137 -0.00357 -1.04376 D5 1.08628 -0.00004 -0.00176 -0.00206 -0.00382 1.08246 D6 3.11458 0.00000 -0.00044 -0.00260 -0.00304 3.11154 D7 1.05082 0.00001 -0.00237 -0.00126 -0.00363 1.04719 D8 -3.10590 -0.00003 -0.00193 -0.00195 -0.00388 -3.10978 D9 -1.07761 0.00000 -0.00061 -0.00249 -0.00309 -1.08070 D10 -3.10504 -0.00003 -0.00220 0.00077 -0.00143 -3.10647 D11 -0.98607 0.00006 0.00039 -0.00218 -0.00180 -0.98787 D12 1.03926 -0.00005 -0.00182 -0.00212 -0.00395 1.03531 D13 1.04226 -0.00001 -0.00238 0.00108 -0.00130 1.04096 D14 -3.12196 0.00007 0.00021 -0.00188 -0.00167 -3.12363 D15 -1.09662 -0.00003 -0.00200 -0.00182 -0.00382 -1.10044 D16 -0.97343 -0.00005 -0.00148 -0.00005 -0.00153 -0.97496 D17 1.14553 0.00003 0.00111 -0.00300 -0.00190 1.14364 D18 -3.11232 -0.00007 -0.00110 -0.00294 -0.00405 -3.11637 D19 -2.06665 -0.00021 0.00321 -0.00475 -0.00155 -2.06820 D20 1.05221 -0.00005 0.00237 0.00100 0.00338 1.05559 D21 2.10468 -0.00005 0.00214 -0.00137 0.00076 2.10544 D22 -1.05964 0.00011 0.00131 0.00437 0.00568 -1.05396 D23 0.07039 0.00001 0.00197 0.00006 0.00202 0.07242 D24 -3.09393 0.00017 0.00114 0.00580 0.00695 -3.08699 D25 3.12070 0.00036 0.00007 0.00809 0.00816 3.12886 D26 -0.02201 0.00020 0.00109 0.00613 0.00721 -0.01480 D27 0.00259 0.00019 0.00085 0.00216 0.00302 0.00562 D28 -3.14012 0.00002 0.00187 0.00020 0.00207 -3.13804 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.013057 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-1.058500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002612 0.091391 0.043209 2 6 0 0.072398 0.075164 1.573068 3 6 0 1.478818 -0.267388 2.101380 4 6 0 1.542851 -0.331037 3.603114 5 6 0 2.295700 0.450511 4.377848 6 1 0 2.289475 0.363055 5.461260 7 1 0 2.951859 1.210288 3.956802 8 1 0 0.897743 -1.076909 4.072441 9 1 0 1.781297 -1.239698 1.681656 10 1 0 2.202140 0.471380 1.730811 11 1 0 -0.229494 1.052339 1.972215 12 1 0 -0.649363 -0.653066 1.968997 13 1 0 -1.012096 0.339473 -0.303780 14 1 0 0.686612 0.832433 -0.380079 15 1 0 0.264129 -0.886073 -0.377531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531783 0.000000 3 C 2.561138 1.540932 0.000000 4 C 3.903822 2.539354 1.504446 0.000000 5 C 4.919380 3.598714 2.522891 1.333346 0.000000 6 H 5.889206 4.485125 3.513320 2.119415 1.086955 7 H 5.029616 3.906659 2.792125 2.118037 1.088616 8 H 4.290720 2.873209 2.208631 1.092133 2.092981 9 H 2.763809 2.158932 1.101385 2.138813 3.223487 10 H 2.802378 2.172020 1.098314 2.141041 2.648772 11 H 2.167017 1.097875 2.162567 2.777547 3.539191 12 H 2.163600 1.099099 2.166894 2.753152 3.961546 13 H 1.095903 2.183700 3.515356 4.716053 5.733366 14 H 1.096971 2.183003 2.827514 4.237056 5.037152 15 H 1.097091 2.183020 2.829000 4.217669 5.341102 6 7 8 9 10 6 H 0.000000 7 H 1.849311 0.000000 8 H 2.437054 3.076366 0.000000 9 H 4.136722 3.542448 2.554020 0.000000 10 H 3.733044 2.462336 3.095461 1.762757 0.000000 11 H 4.358183 3.752938 3.196140 3.062865 2.511699 12 H 4.676021 4.515779 2.645309 2.516905 3.074440 13 H 6.643540 5.884200 4.980455 3.773431 3.806346 14 H 6.075421 4.907409 4.849237 3.121348 2.623555 15 H 6.305064 5.514079 4.498904 2.582073 3.169175 11 12 13 14 15 11 H 0.000000 12 H 1.756334 0.000000 13 H 2.510139 2.506437 0.000000 14 H 2.533949 3.083780 1.770435 0.000000 15 H 3.085841 2.528825 1.770918 1.769678 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431347 -0.193611 -0.080077 2 6 0 -1.054738 0.446010 -0.285483 3 6 0 0.074159 -0.314391 0.436912 4 6 0 1.419477 0.339503 0.275976 5 6 0 2.482740 -0.214690 -0.307252 6 1 0 3.426929 0.315164 -0.403333 7 1 0 2.450733 -1.224989 -0.711424 8 1 0 1.499515 1.357470 0.663392 9 1 0 -0.176418 -0.374988 1.507700 10 1 0 0.118060 -1.347770 0.067460 11 1 0 -0.821776 0.494937 -1.357240 12 1 0 -1.075356 1.485590 0.070700 13 1 0 -3.213330 0.365942 -0.605820 14 1 0 -2.449974 -1.224339 -0.455043 15 1 0 -2.700131 -0.223942 0.983146 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1917289 2.1025422 2.0722332 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.3856523277 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.95D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002634 -0.000109 -0.000028 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.534971911 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0104 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 0.000013452 -0.000018232 0.000059342 2 6 0.000026538 -0.000036593 -0.000080312 3 6 -0.000011708 -0.000067185 0.000138491 4 6 -0.000283412 -0.000023643 -0.000156782 5 6 0.000137136 0.000211703 0.000199574 6 1 0.000032116 -0.000088923 -0.000041762 7 1 -0.000016442 -0.000057287 -0.000024958 8 1 0.000075753 0.000040770 0.000030034 9 1 0.000029842 0.000022871 -0.000088153 10 1 -0.000002866 -0.000007682 -0.000034829 11 1 -0.000002833 0.000000136 0.000005657 12 1 -0.000000096 0.000012089 -0.000002772 13 1 0.000005915 0.000000857 -0.000006969 14 1 -0.000003828 0.000002444 0.000006524 15 1 0.000000433 0.000008676 -0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283412 RMS 0.000078786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201371 RMS 0.000041275 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.23D-05 DEPred=-1.06D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.2000D+00 6.6862D-02 Trust test= 1.16D+00 RLast= 2.23D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00174 0.00260 0.00351 0.01656 0.02930 Eigenvalues --- 0.03267 0.03408 0.03711 0.04779 0.05151 Eigenvalues --- 0.05455 0.05484 0.08185 0.09125 0.11841 Eigenvalues --- 0.13049 0.13379 0.15797 0.15992 0.16006 Eigenvalues --- 0.16067 0.16108 0.21474 0.21925 0.22568 Eigenvalues --- 0.28186 0.29632 0.29846 0.33023 0.33346 Eigenvalues --- 0.33442 0.33533 0.33634 0.33893 0.33995 Eigenvalues --- 0.34056 0.34944 0.36006 0.62311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.97152307D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97868 0.30474 -0.52351 0.24009 Iteration 1 RMS(Cart)= 0.00584207 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00006 -0.00019 -0.00007 -0.00026 2.89439 R2 2.07096 -0.00000 -0.00004 0.00004 -0.00001 2.07095 R3 2.07298 -0.00000 0.00001 -0.00002 -0.00001 2.07297 R4 2.07320 -0.00001 -0.00001 0.00001 -0.00000 2.07320 R5 2.91194 -0.00004 -0.00032 0.00015 -0.00018 2.91176 R6 2.07468 0.00000 0.00007 -0.00003 0.00004 2.07472 R7 2.07700 -0.00001 -0.00003 0.00003 -0.00000 2.07700 R8 2.84299 0.00000 -0.00012 -0.00007 -0.00019 2.84280 R9 2.08132 0.00002 0.00012 0.00001 0.00014 2.08145 R10 2.07551 0.00000 0.00004 0.00005 0.00009 2.07561 R11 2.51966 0.00020 0.00044 -0.00009 0.00035 2.52001 R12 2.06383 -0.00006 -0.00008 -0.00008 -0.00016 2.06367 R13 2.05405 -0.00003 -0.00017 0.00004 -0.00013 2.05391 R14 2.05719 -0.00004 -0.00001 -0.00011 -0.00013 2.05706 A1 1.94307 0.00001 0.00001 0.00015 0.00016 1.94322 A2 1.94097 -0.00001 0.00007 -0.00022 -0.00016 1.94081 A3 1.94086 0.00001 0.00006 0.00004 0.00010 1.94097 A4 1.87932 -0.00000 -0.00005 -0.00001 -0.00006 1.87926 A5 1.87992 -0.00001 -0.00005 0.00003 -0.00002 1.87990 A6 1.87667 0.00000 -0.00004 0.00002 -0.00003 1.87665 A7 1.97085 -0.00004 -0.00016 -0.00006 -0.00022 1.97063 A8 1.91794 0.00001 -0.00007 0.00001 -0.00006 1.91788 A9 1.91202 0.00001 0.00032 -0.00026 0.00006 1.91208 A10 1.90095 0.00001 0.00025 -0.00011 0.00014 1.90109 A11 1.90558 0.00002 -0.00028 0.00043 0.00015 1.90573 A12 1.85270 -0.00001 -0.00005 -0.00001 -0.00006 1.85264 A13 1.97196 0.00007 0.00072 0.00024 0.00095 1.97291 A14 1.89257 -0.00006 0.00003 -0.00046 -0.00043 1.89214 A15 1.91333 -0.00002 -0.00049 0.00046 -0.00003 1.91330 A16 1.90854 0.00004 0.00055 -0.00024 0.00031 1.90885 A17 1.91476 -0.00002 0.00004 -0.00011 -0.00007 1.91468 A18 1.85914 -0.00002 -0.00093 0.00010 -0.00083 1.85830 A19 2.18858 0.00001 0.00013 -0.00011 0.00003 2.18861 A20 2.01830 0.00006 0.00067 -0.00012 0.00057 2.01886 A21 2.07618 -0.00007 -0.00079 0.00022 -0.00055 2.07562 A22 2.12793 -0.00004 -0.00016 -0.00028 -0.00043 2.12750 A23 2.12315 -0.00003 -0.00037 0.00020 -0.00016 2.12299 A24 2.03210 0.00006 0.00049 0.00008 0.00058 2.03269 D1 -3.13953 0.00000 -0.00064 -0.00000 -0.00064 -3.14017 D2 -1.01332 -0.00000 -0.00047 -0.00017 -0.00065 -1.01396 D3 1.01576 0.00000 -0.00040 -0.00032 -0.00072 1.01505 D4 -1.04376 0.00000 -0.00065 -0.00007 -0.00071 -1.04447 D5 1.08246 -0.00000 -0.00049 -0.00024 -0.00072 1.08173 D6 3.11154 -0.00000 -0.00041 -0.00039 -0.00080 3.11074 D7 1.04719 -0.00000 -0.00061 -0.00017 -0.00078 1.04640 D8 -3.10978 -0.00001 -0.00045 -0.00034 -0.00079 -3.11058 D9 -1.08070 -0.00000 -0.00037 -0.00049 -0.00086 -1.08157 D10 -3.10647 -0.00002 -0.00197 0.00034 -0.00163 -3.10810 D11 -0.98787 0.00003 -0.00080 -0.00012 -0.00092 -0.98880 D12 1.03531 -0.00003 -0.00216 -0.00001 -0.00218 1.03313 D13 1.04096 -0.00002 -0.00195 0.00044 -0.00151 1.03945 D14 -3.12363 0.00004 -0.00078 -0.00002 -0.00080 -3.12443 D15 -1.10044 -0.00002 -0.00214 0.00009 -0.00206 -1.10250 D16 -0.97496 -0.00002 -0.00188 0.00028 -0.00160 -0.97656 D17 1.14364 0.00004 -0.00070 -0.00019 -0.00089 1.14275 D18 -3.11637 -0.00003 -0.00207 -0.00008 -0.00215 -3.11851 D19 -2.06820 -0.00005 -0.01219 -0.00022 -0.01242 -2.08062 D20 1.05559 0.00001 -0.00796 -0.00105 -0.00898 1.04660 D21 2.10544 -0.00005 -0.01308 0.00038 -0.01272 2.09272 D22 -1.05396 0.00001 -0.00885 -0.00045 -0.00928 -1.06325 D23 0.07242 -0.00005 -0.01230 0.00046 -0.01186 0.06056 D24 -3.08699 0.00002 -0.00806 -0.00037 -0.00842 -3.09540 D25 3.12886 0.00011 0.00487 -0.00076 0.00408 3.13294 D26 -0.01480 0.00001 0.00209 0.00026 0.00232 -0.01248 D27 0.00562 0.00004 0.00041 0.00010 0.00053 0.00615 D28 -3.13804 -0.00006 -0.00237 0.00112 -0.00123 -3.13928 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.018760 0.001800 NO RMS Displacement 0.005839 0.001200 NO Predicted change in Energy=-1.407142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001948 0.090567 0.042209 2 6 0 0.069938 0.073660 1.572072 3 6 0 1.476461 -0.264374 2.102743 4 6 0 1.539814 -0.326912 3.604452 5 6 0 2.300097 0.448430 4.378478 6 1 0 2.295436 0.359377 5.461697 7 1 0 2.961786 1.202836 3.956604 8 1 0 0.890369 -1.068168 4.074912 9 1 0 1.782282 -1.235902 1.683437 10 1 0 2.198303 0.475903 1.732155 11 1 0 -0.236154 1.049586 1.971131 12 1 0 -0.650168 -0.657222 1.966123 13 1 0 -1.011656 0.334738 -0.306886 14 1 0 0.685114 0.834786 -0.379007 15 1 0 0.269784 -0.885442 -0.378708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531645 0.000000 3 C 2.560758 1.540839 0.000000 4 C 3.903959 2.539992 1.504345 0.000000 5 C 4.922469 3.604160 2.522981 1.333529 0.000000 6 H 5.892460 4.490396 3.513169 2.119273 1.086884 7 H 5.034218 3.914564 2.792077 2.118052 1.088548 8 H 4.289708 2.870729 2.208854 1.092049 2.092738 9 H 2.763445 2.158582 1.101458 2.139007 3.219992 10 H 2.800983 2.171948 1.098363 2.140938 2.648422 11 H 2.166867 1.097894 2.162606 2.777867 3.548137 12 H 2.163521 1.099098 2.166921 2.754859 3.968121 13 H 1.095900 2.183688 3.515107 4.716603 5.738751 14 H 1.096967 2.182765 2.827272 4.236508 5.038958 15 H 1.097088 2.182970 2.828320 4.217878 5.341554 6 7 8 9 10 6 H 0.000000 7 H 1.849527 0.000000 8 H 2.436241 3.076072 0.000000 9 H 4.133218 3.536376 2.557889 0.000000 10 H 3.732626 2.461608 3.095699 1.762306 0.000000 11 H 4.366851 3.767282 3.190584 3.062729 2.512529 12 H 4.682851 4.524162 2.643695 2.516266 3.074491 13 H 6.649362 5.892299 4.978554 3.772849 3.805450 14 H 6.077251 4.910827 4.847758 3.121731 2.622126 15 H 6.305805 5.513865 4.500361 2.581263 3.166731 11 12 13 14 15 11 H 0.000000 12 H 1.756310 0.000000 13 H 2.510333 2.506237 0.000000 14 H 2.533382 3.083617 1.770389 0.000000 15 H 3.085782 2.529155 1.770899 1.769655 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431819 -0.195367 -0.079335 2 6 0 -1.057044 0.448609 -0.282371 3 6 0 0.074472 -0.315121 0.432173 4 6 0 1.419150 0.340252 0.272861 5 6 0 2.485465 -0.214804 -0.304361 6 1 0 3.429930 0.315192 -0.396059 7 1 0 2.455740 -1.226129 -0.705951 8 1 0 1.497723 1.358808 0.658793 9 1 0 -0.174086 -0.383340 1.503049 10 1 0 0.118202 -1.346236 0.056286 11 1 0 -0.826232 0.506173 -1.354184 12 1 0 -1.079106 1.485425 0.081693 13 1 0 -3.216142 0.366810 -0.598751 14 1 0 -2.449065 -1.222969 -0.462835 15 1 0 -2.698310 -0.235149 0.984152 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2473436 2.1012561 2.0691694 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.3702416671 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001925 -0.000040 -0.000197 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.534973240 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0104 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 0.000004512 0.000002942 -0.000004715 2 6 0.000014720 0.000005868 0.000006459 3 6 -0.000022567 -0.000017243 0.000001820 4 6 -0.000010708 0.000007854 -0.000009230 5 6 0.000007081 0.000021929 0.000008195 6 1 0.000003176 -0.000006614 0.000004672 7 1 -0.000001701 -0.000006457 -0.000001668 8 1 0.000007301 -0.000005061 -0.000000101 9 1 0.000005936 -0.000007383 -0.000006023 10 1 -0.000012251 -0.000002387 0.000001427 11 1 -0.000007339 0.000003298 -0.000002982 12 1 0.000010553 0.000001067 0.000007534 13 1 0.000002191 0.000000398 -0.000001316 14 1 -0.000000887 0.000001048 -0.000006029 15 1 -0.000000016 0.000000739 0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022567 RMS 0.000007876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018706 RMS 0.000006217 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.33D-06 DEPred=-1.41D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 1.2000D+00 8.2179D-02 Trust test= 9.44D-01 RLast= 2.74D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00199 0.00260 0.00350 0.01579 0.02841 Eigenvalues --- 0.03182 0.03411 0.03762 0.04777 0.05247 Eigenvalues --- 0.05452 0.05486 0.08330 0.09385 0.12106 Eigenvalues --- 0.12893 0.13805 0.15757 0.15982 0.16005 Eigenvalues --- 0.16056 0.16128 0.21242 0.21936 0.22823 Eigenvalues --- 0.28067 0.29363 0.29687 0.33013 0.33356 Eigenvalues --- 0.33442 0.33545 0.33655 0.33975 0.33996 Eigenvalues --- 0.34151 0.34944 0.35884 0.61717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.64896097D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66226 0.35692 0.06216 -0.15209 0.07075 Iteration 1 RMS(Cart)= 0.00026952 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 0.00001 0.00000 0.00002 0.00002 2.89441 R2 2.07095 -0.00000 -0.00001 0.00001 -0.00000 2.07095 R3 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R4 2.07320 -0.00000 0.00001 -0.00001 -0.00000 2.07319 R5 2.91176 -0.00002 -0.00001 -0.00002 -0.00004 2.91172 R6 2.07472 0.00000 0.00001 -0.00001 0.00001 2.07473 R7 2.07700 -0.00000 -0.00000 -0.00001 -0.00001 2.07698 R8 2.84280 0.00000 -0.00008 0.00009 0.00001 2.84281 R9 2.08145 0.00001 0.00002 0.00000 0.00002 2.08148 R10 2.07561 -0.00001 -0.00001 -0.00002 -0.00002 2.07558 R11 2.52001 0.00002 0.00001 0.00002 0.00004 2.52004 R12 2.06367 -0.00000 0.00003 -0.00003 0.00000 2.06367 R13 2.05391 0.00001 -0.00002 0.00003 0.00001 2.05392 R14 2.05706 -0.00001 0.00003 -0.00004 -0.00001 2.05705 A1 1.94322 0.00000 -0.00005 0.00007 0.00001 1.94324 A2 1.94081 0.00001 0.00006 -0.00002 0.00004 1.94085 A3 1.94097 -0.00000 -0.00001 -0.00001 -0.00002 1.94095 A4 1.87926 -0.00000 0.00002 -0.00004 -0.00002 1.87924 A5 1.87990 0.00000 -0.00001 0.00001 -0.00000 1.87989 A6 1.87665 -0.00000 -0.00000 -0.00000 -0.00001 1.87664 A7 1.97063 -0.00001 -0.00000 -0.00002 -0.00002 1.97061 A8 1.91788 -0.00000 0.00001 -0.00003 -0.00002 1.91786 A9 1.91208 0.00001 0.00008 -0.00002 0.00006 1.91214 A10 1.90109 0.00001 0.00003 0.00002 0.00005 1.90115 A11 1.90573 -0.00001 -0.00012 0.00005 -0.00008 1.90565 A12 1.85264 -0.00000 0.00001 -0.00001 -0.00000 1.85264 A13 1.97291 0.00002 -0.00006 0.00014 0.00007 1.97298 A14 1.89214 0.00000 0.00008 -0.00002 0.00006 1.89220 A15 1.91330 -0.00001 -0.00008 -0.00005 -0.00013 1.91317 A16 1.90885 -0.00000 0.00006 0.00001 0.00006 1.90892 A17 1.91468 -0.00000 0.00003 -0.00008 -0.00004 1.91464 A18 1.85830 0.00000 -0.00002 0.00000 -0.00002 1.85829 A19 2.18861 0.00000 0.00002 -0.00001 0.00002 2.18863 A20 2.01886 -0.00000 0.00007 -0.00005 0.00002 2.01888 A21 2.07562 -0.00000 -0.00010 0.00006 -0.00003 2.07559 A22 2.12750 -0.00000 0.00007 -0.00007 0.00000 2.12751 A23 2.12299 -0.00000 -0.00011 0.00007 -0.00003 2.12296 A24 2.03269 0.00000 0.00003 -0.00000 0.00003 2.03271 D1 -3.14017 -0.00000 -0.00006 0.00001 -0.00004 -3.14021 D2 -1.01396 0.00000 -0.00001 0.00002 0.00000 -1.01396 D3 1.01505 0.00000 0.00005 -0.00002 0.00003 1.01507 D4 -1.04447 -0.00000 -0.00003 -0.00001 -0.00004 -1.04451 D5 1.08173 0.00000 0.00001 -0.00000 0.00001 1.08174 D6 3.11074 0.00000 0.00007 -0.00004 0.00003 3.11078 D7 1.04640 -0.00000 0.00000 -0.00004 -0.00003 1.04637 D8 -3.11058 0.00000 0.00004 -0.00003 0.00001 -3.11056 D9 -1.08157 0.00000 0.00011 -0.00007 0.00003 -1.08153 D10 -3.10810 -0.00001 -0.00006 -0.00005 -0.00011 -3.10821 D11 -0.98880 0.00000 0.00003 0.00003 0.00006 -0.98874 D12 1.03313 -0.00000 0.00000 -0.00001 -0.00000 1.03313 D13 1.03945 -0.00000 -0.00009 -0.00002 -0.00011 1.03934 D14 -3.12443 0.00000 -0.00000 0.00005 0.00005 -3.12438 D15 -1.10250 0.00000 -0.00003 0.00002 -0.00001 -1.10251 D16 -0.97656 -0.00000 -0.00005 -0.00005 -0.00010 -0.97666 D17 1.14275 0.00001 0.00004 0.00003 0.00007 1.14281 D18 -3.11851 0.00000 0.00001 -0.00001 0.00001 -3.11851 D19 -2.08062 0.00001 0.00053 0.00003 0.00056 -2.08006 D20 1.04660 0.00001 0.00075 0.00004 0.00080 1.04740 D21 2.09272 -0.00000 0.00043 -0.00003 0.00039 2.09311 D22 -1.06325 0.00000 0.00065 -0.00002 0.00064 -1.06261 D23 0.06056 -0.00000 0.00040 0.00000 0.00040 0.06096 D24 -3.09540 0.00000 0.00063 0.00001 0.00065 -3.09476 D25 3.13294 0.00001 0.00027 -0.00002 0.00025 3.13319 D26 -0.01248 0.00000 0.00001 0.00002 0.00002 -0.01246 D27 0.00615 0.00000 0.00001 -0.00003 -0.00001 0.00614 D28 -3.13928 -0.00001 -0.00024 0.00001 -0.00023 -3.13950 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.605415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,14) 1.097 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5043 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1015 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R12 R(4,8) 1.092 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3385 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2002 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2093 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.6736 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7102 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.524 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.909 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8864 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.554 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.9247 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.1902 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1486 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0393 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.4118 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.624 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.3693 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7034 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.473 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.3983 -DE/DX = 0.0 ! ! A20 A(3,4,8) 115.6722 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.9245 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.897 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.6384 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.4643 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -179.9184 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.0958 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.1579 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.8437 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 61.9788 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.2325 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.9545 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.2229 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -61.9692 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.0812 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -56.6538 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 59.1941 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 59.5561 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -179.0166 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -63.1687 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.9529 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 65.4745 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -178.6777 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -119.2108 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 59.9659 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 119.9038 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -60.9195 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 3.4698 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) -177.3535 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 179.5043 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -0.715 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 0.3521 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) -179.8672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001948 0.090567 0.042209 2 6 0 0.069938 0.073660 1.572072 3 6 0 1.476461 -0.264374 2.102743 4 6 0 1.539814 -0.326912 3.604452 5 6 0 2.300097 0.448430 4.378478 6 1 0 2.295436 0.359377 5.461697 7 1 0 2.961786 1.202836 3.956604 8 1 0 0.890369 -1.068168 4.074912 9 1 0 1.782282 -1.235902 1.683437 10 1 0 2.198303 0.475903 1.732155 11 1 0 -0.236154 1.049586 1.971131 12 1 0 -0.650168 -0.657222 1.966123 13 1 0 -1.011656 0.334738 -0.306886 14 1 0 0.685114 0.834786 -0.379007 15 1 0 0.269784 -0.885442 -0.378708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531645 0.000000 3 C 2.560758 1.540839 0.000000 4 C 3.903959 2.539992 1.504345 0.000000 5 C 4.922469 3.604160 2.522981 1.333529 0.000000 6 H 5.892460 4.490396 3.513169 2.119273 1.086884 7 H 5.034218 3.914564 2.792077 2.118052 1.088548 8 H 4.289708 2.870729 2.208854 1.092049 2.092738 9 H 2.763445 2.158582 1.101458 2.139007 3.219992 10 H 2.800983 2.171948 1.098363 2.140938 2.648422 11 H 2.166867 1.097894 2.162606 2.777867 3.548137 12 H 2.163521 1.099098 2.166921 2.754859 3.968121 13 H 1.095900 2.183688 3.515107 4.716603 5.738751 14 H 1.096967 2.182765 2.827272 4.236508 5.038958 15 H 1.097088 2.182970 2.828320 4.217878 5.341554 6 7 8 9 10 6 H 0.000000 7 H 1.849527 0.000000 8 H 2.436241 3.076072 0.000000 9 H 4.133218 3.536376 2.557889 0.000000 10 H 3.732626 2.461608 3.095699 1.762306 0.000000 11 H 4.366851 3.767282 3.190584 3.062729 2.512529 12 H 4.682851 4.524162 2.643695 2.516266 3.074491 13 H 6.649362 5.892299 4.978554 3.772849 3.805450 14 H 6.077251 4.910827 4.847758 3.121731 2.622126 15 H 6.305805 5.513865 4.500361 2.581263 3.166731 11 12 13 14 15 11 H 0.000000 12 H 1.756310 0.000000 13 H 2.510333 2.506237 0.000000 14 H 2.533382 3.083617 1.770389 0.000000 15 H 3.085782 2.529155 1.770899 1.769655 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431819 -0.195367 -0.079335 2 6 0 -1.057044 0.448609 -0.282371 3 6 0 0.074472 -0.315121 0.432173 4 6 0 1.419150 0.340252 0.272861 5 6 0 2.485465 -0.214804 -0.304361 6 1 0 3.429930 0.315192 -0.396059 7 1 0 2.455740 -1.226129 -0.705951 8 1 0 1.497723 1.358808 0.658793 9 1 0 -0.174086 -0.383340 1.503049 10 1 0 0.118202 -1.346236 0.056286 11 1 0 -0.826232 0.506173 -1.354184 12 1 0 -1.079106 1.485425 0.081693 13 1 0 -3.216142 0.366810 -0.598751 14 1 0 -2.449065 -1.222969 -0.462835 15 1 0 -2.698310 -0.235149 0.984152 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2473436 2.1012561 2.0691694 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18411 -10.18233 -10.18125 -10.17340 -10.17323 Alpha occ. eigenvalues -- -0.79980 -0.74765 -0.67267 -0.58942 -0.54956 Alpha occ. eigenvalues -- -0.47105 -0.44475 -0.42081 -0.40666 -0.38268 Alpha occ. eigenvalues -- -0.35875 -0.33940 -0.32818 -0.32621 -0.24894 Alpha virt. eigenvalues -- 0.02651 0.09902 0.12184 0.12912 0.14774 Alpha virt. eigenvalues -- 0.16109 0.16845 0.17793 0.19303 0.19589 Alpha virt. eigenvalues -- 0.20642 0.24835 0.25339 0.30485 0.37826 Alpha virt. eigenvalues -- 0.49499 0.52012 0.52978 0.54122 0.55623 Alpha virt. eigenvalues -- 0.59932 0.61337 0.66069 0.66848 0.68599 Alpha virt. eigenvalues -- 0.70247 0.70399 0.80861 0.83611 0.84680 Alpha virt. eigenvalues -- 0.86752 0.86987 0.90104 0.90841 0.91993 Alpha virt. eigenvalues -- 0.93488 0.95273 0.96479 0.98271 1.07892 Alpha virt. eigenvalues -- 1.11717 1.20790 1.30396 1.40324 1.42347 Alpha virt. eigenvalues -- 1.49421 1.55079 1.64144 1.66019 1.72865 Alpha virt. eigenvalues -- 1.85446 1.88611 1.92474 1.95331 1.98057 Alpha virt. eigenvalues -- 1.98812 2.02773 2.11930 2.18771 2.22900 Alpha virt. eigenvalues -- 2.28614 2.31961 2.33993 2.40285 2.45912 Alpha virt. eigenvalues -- 2.53547 2.60755 2.69645 2.79180 2.90508 Alpha virt. eigenvalues -- 4.11246 4.15608 4.28202 4.38209 4.51198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067956 0.364288 -0.041397 0.003752 -0.000032 0.000002 2 C 0.364288 4.983170 0.373230 -0.041709 -0.001282 -0.000108 3 C -0.041397 0.373230 5.014167 0.400258 -0.033157 0.004960 4 C 0.003752 -0.041709 0.400258 4.760889 0.685800 -0.024598 5 C -0.000032 -0.001282 -0.033157 0.685800 5.009349 0.364985 6 H 0.000002 -0.000108 0.004960 -0.024598 0.364985 0.571016 7 H -0.000011 0.000197 -0.012458 -0.035083 0.368367 -0.044192 8 H -0.000029 -0.002278 -0.056844 0.366290 -0.047870 -0.008321 9 H -0.003273 -0.045019 0.364748 -0.034096 0.000773 -0.000217 10 H -0.002622 -0.037245 0.367883 -0.038427 -0.006772 0.000056 11 H -0.036818 0.374841 -0.040331 0.000599 0.001548 -0.000046 12 H -0.037867 0.377263 -0.042599 -0.002364 0.000125 0.000006 13 H 0.372554 -0.027007 0.004047 -0.000126 0.000001 -0.000000 14 H 0.377977 -0.034875 -0.004427 0.000090 0.000004 0.000000 15 H 0.377494 -0.035218 -0.004360 0.000012 -0.000002 -0.000000 7 8 9 10 11 12 1 C -0.000011 -0.000029 -0.003273 -0.002622 -0.036818 -0.037867 2 C 0.000197 -0.002278 -0.045019 -0.037245 0.374841 0.377263 3 C -0.012458 -0.056844 0.364748 0.367883 -0.040331 -0.042599 4 C -0.035083 0.366290 -0.034096 -0.038427 0.000599 -0.002364 5 C 0.368367 -0.047870 0.000773 -0.006772 0.001548 0.000125 6 H -0.044192 -0.008321 -0.000217 0.000056 -0.000046 0.000006 7 H 0.576624 0.006182 0.000168 0.007110 0.000063 0.000020 8 H 0.006182 0.613477 -0.001928 0.005458 -0.000207 0.004274 9 H 0.000168 -0.001928 0.610946 -0.037144 0.006185 -0.004880 10 H 0.007110 0.005458 -0.037144 0.601871 -0.005301 0.005663 11 H 0.000063 -0.000207 0.006185 -0.005301 0.599401 -0.038677 12 H 0.000020 0.004274 -0.004880 0.005663 -0.038677 0.608975 13 H 0.000000 0.000003 -0.000036 -0.000047 -0.002670 -0.002859 14 H -0.000001 0.000005 -0.000387 0.004568 -0.004336 0.005210 15 H 0.000000 0.000002 0.005242 -0.000367 0.005122 -0.004413 13 14 15 1 C 0.372554 0.377977 0.377494 2 C -0.027007 -0.034875 -0.035218 3 C 0.004047 -0.004427 -0.004360 4 C -0.000126 0.000090 0.000012 5 C 0.000001 0.000004 -0.000002 6 H -0.000000 0.000000 -0.000000 7 H 0.000000 -0.000001 0.000000 8 H 0.000003 0.000005 0.000002 9 H -0.000036 -0.000387 0.005242 10 H -0.000047 0.004568 -0.000367 11 H -0.002670 -0.004336 0.005122 12 H -0.002859 0.005210 -0.004413 13 H 0.574319 -0.031228 -0.030969 14 H -0.031228 0.577201 -0.032737 15 H -0.030969 -0.032737 0.578317 Mulliken charges: 1 1 C -0.441973 2 C -0.248248 3 C -0.293720 4 C -0.041287 5 C -0.341838 6 H 0.136456 7 H 0.133014 8 H 0.121784 9 H 0.138917 10 H 0.135315 11 H 0.140626 12 H 0.132124 13 H 0.144018 14 H 0.142937 15 H 0.141876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013142 2 C 0.024502 3 C -0.019488 4 C 0.080498 5 C -0.072369 Electronic spatial extent (au): = 641.2500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3421 Y= 0.0821 Z= 0.0675 Tot= 0.3582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3746 YY= -32.3505 ZZ= -33.7698 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2096 YY= 0.8145 ZZ= -0.6049 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3645 YYY= -0.2147 ZZZ= 0.9459 XYY= 0.9915 XXY= 2.2536 XXZ= -2.8634 XZZ= -2.8245 YZZ= -0.0395 YYZ= -0.2636 XYZ= 1.6755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.5059 YYYY= -89.7947 ZZZZ= -77.8876 XXXY= 2.7021 XXXZ= -7.1609 YYYX= 0.0733 YYYZ= 3.4191 ZZZX= -0.4942 ZZZY= 0.1806 XXYY= -131.9629 XXZZ= -136.0400 YYZZ= -28.8249 XXYZ= 2.6141 YYXZ= 0.1697 ZZXY= -0.3748 N-N= 1.693702416671D+02 E-N=-7.924132518805D+02 KE= 1.945112944603D+02 B after Tr= -0.030725 0.018859 0.016278 Rot= 0.999987 0.003073 -0.002352 0.003167 Ang= 0.57 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53164498 B2=1.54083885 B3=1.50434479 B4=1.33352926 B5=1.0868843 B6=1.08854835 B7=1.09204937 B8=1.10145812 B9=1.09836311 B10=1.09789436 B11=1.09909843 B12=1.09589988 B13=1.0969671 B14=1.09708843 A1=112.90895975 A2=113.03932367 A3=125.39826355 A4=121.89696895 A5=121.63840761 A6=115.672223 A7=108.41176279 A8=109.62402452 A9=109.88638493 A10=109.5539764 A11=111.33854878 A12=111.20023969 A13=111.20928406 D1=-178.08115093 D2=-119.21079109 D3=179.50427472 D4=-0.71504164 D5=59.96587715 D6=-56.65381326 D7=59.19405657 D8=121.82254664 D9=-121.92377187 D10=-179.91835057 D11=-59.84372903 D12=59.95454685 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10 1-pentene\\0,1\C ,-0.0019479647,0.0905674994,0.0422087664\C,0.0699384591,0.073660032,1. 5720724244\C,1.476460912,-0.264374292,2.1027434668\C,1.5398139899,-0.3 269115863,3.6044520673\C,2.3000965451,0.4484303542,4.3784776547\H,2.29 54357692,0.35937656,5.4616974712\H,2.9617862241,1.2028355385,3.9566043 47\H,0.890369047,-1.0681676348,4.0749120071\H,1.7822821563,-1.23590183 63,1.6834373904\H,2.1983025434,0.4759030775,1.7321552933\H,-0.23615444 68,1.0495858632,1.9711312171\H,-0.6501680835,-0.6572218325,1.966122715 9\H,-1.0116559343,0.3347379826,-0.3068859784\H,0.6851136083,0.83478551 38,-0.3790070344\H,0.2697838161,-0.8854416629,-0.3787080579\\Version=E S64L-G16RevC.01\State=1-A\HF=-196.5349732\RMSD=6.459e-09\RMSF=7.876e-0 6\Dipole=-0.0815508,-0.0407011,-0.1075044\Quadrupole=-0.3271523,0.2409 942,0.0861581,0.925332,-0.1946216,-0.1644609\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 4 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 16.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:08:11 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-1704971/135425/Gau-1981749.chk" --------------- C5H10 1-pentene --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0019479647,0.0905674994,0.0422087664 C,0,0.0699384591,0.073660032,1.5720724244 C,0,1.476460912,-0.264374292,2.1027434668 C,0,1.5398139899,-0.3269115863,3.6044520673 C,0,2.3000965451,0.4484303542,4.3784776547 H,0,2.2954357692,0.35937656,5.4616974712 H,0,2.9617862241,1.2028355385,3.956604347 H,0,0.890369047,-1.0681676348,4.0749120071 H,0,1.7822821563,-1.2359018363,1.6834373904 H,0,2.1983025434,0.4759030775,1.7321552933 H,0,-0.2361544468,1.0495858632,1.9711312171 H,0,-0.6501680835,-0.6572218325,1.9661227159 H,0,-1.0116559343,0.3347379826,-0.3068859784 H,0,0.6851136083,0.8347855138,-0.3790070344 H,0,0.2697838161,-0.8854416629,-0.3787080579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5408 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5043 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1015 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0984 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3335 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.092 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.3385 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.2002 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.2093 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.6736 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.7102 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.524 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.909 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.8864 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.554 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.9247 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.1902 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.1486 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.0393 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.4118 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.624 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.3693 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 109.7034 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.473 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 125.3983 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 115.6722 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 118.9245 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.897 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 121.6384 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 116.4643 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -179.9184 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -58.0958 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 58.1579 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -59.8437 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 61.9788 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 178.2325 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 59.9545 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -178.2229 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -61.9692 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.0812 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -56.6538 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 59.1941 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 59.5561 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) -179.0166 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -63.1687 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -55.9529 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,9) 65.4745 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) -178.6777 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -119.2108 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 59.9659 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) 119.9038 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -60.9195 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) 3.4698 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,8) -177.3535 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 179.5043 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) -0.715 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 0.3521 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,7) -179.8672 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 -0.001948 0.090567 0.042209 2 6 0 0.069938 0.073660 1.572072 3 6 0 1.476461 -0.264374 2.102743 4 6 0 1.539814 -0.326912 3.604452 5 6 0 2.300097 0.448430 4.378478 6 1 0 2.295436 0.359377 5.461697 7 1 0 2.961786 1.202836 3.956604 8 1 0 0.890369 -1.068168 4.074912 9 1 0 1.782282 -1.235902 1.683437 10 1 0 2.198303 0.475903 1.732155 11 1 0 -0.236154 1.049586 1.971131 12 1 0 -0.650168 -0.657222 1.966123 13 1 0 -1.011656 0.334738 -0.306886 14 1 0 0.685114 0.834786 -0.379007 15 1 0 0.269784 -0.885442 -0.378708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531645 0.000000 3 C 2.560758 1.540839 0.000000 4 C 3.903959 2.539992 1.504345 0.000000 5 C 4.922469 3.604160 2.522981 1.333529 0.000000 6 H 5.892460 4.490396 3.513169 2.119273 1.086884 7 H 5.034218 3.914564 2.792077 2.118052 1.088548 8 H 4.289708 2.870729 2.208854 1.092049 2.092738 9 H 2.763445 2.158582 1.101458 2.139007 3.219992 10 H 2.800983 2.171948 1.098363 2.140938 2.648422 11 H 2.166867 1.097894 2.162606 2.777867 3.548137 12 H 2.163521 1.099098 2.166921 2.754859 3.968121 13 H 1.095900 2.183688 3.515107 4.716603 5.738751 14 H 1.096967 2.182765 2.827272 4.236508 5.038958 15 H 1.097088 2.182970 2.828320 4.217878 5.341554 6 7 8 9 10 6 H 0.000000 7 H 1.849527 0.000000 8 H 2.436241 3.076072 0.000000 9 H 4.133218 3.536376 2.557889 0.000000 10 H 3.732626 2.461608 3.095699 1.762306 0.000000 11 H 4.366851 3.767282 3.190584 3.062729 2.512529 12 H 4.682851 4.524162 2.643695 2.516266 3.074491 13 H 6.649362 5.892299 4.978554 3.772849 3.805450 14 H 6.077251 4.910827 4.847758 3.121731 2.622126 15 H 6.305805 5.513865 4.500361 2.581263 3.166731 11 12 13 14 15 11 H 0.000000 12 H 1.756310 0.000000 13 H 2.510333 2.506237 0.000000 14 H 2.533382 3.083617 1.770389 0.000000 15 H 3.085782 2.529155 1.770899 1.769655 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431819 -0.195367 -0.079335 2 6 0 -1.057044 0.448609 -0.282371 3 6 0 0.074472 -0.315121 0.432173 4 6 0 1.419150 0.340252 0.272861 5 6 0 2.485465 -0.214804 -0.304361 6 1 0 3.429930 0.315192 -0.396059 7 1 0 2.455740 -1.226129 -0.705951 8 1 0 1.497723 1.358808 0.658793 9 1 0 -0.174086 -0.383340 1.503049 10 1 0 0.118202 -1.346236 0.056286 11 1 0 -0.826232 0.506173 -1.354184 12 1 0 -1.079106 1.485425 0.081693 13 1 0 -3.216142 0.366810 -0.598751 14 1 0 -2.449065 -1.222969 -0.462835 15 1 0 -2.698310 -0.235149 0.984152 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2473436 2.1012561 2.0691694 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.3702416671 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.94D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135425/Gau-1981749.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=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.534973240 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 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=11331439. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.13D-15 2.08D-09 XBig12= 4.85D+01 4.81D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.13D-15 2.08D-09 XBig12= 3.68D+00 6.71D-01. 45 vectors produced by pass 2 Test12= 3.13D-15 2.08D-09 XBig12= 2.37D-02 2.71D-02. 45 vectors produced by pass 3 Test12= 3.13D-15 2.08D-09 XBig12= 2.73D-05 7.48D-04. 45 vectors produced by pass 4 Test12= 3.13D-15 2.08D-09 XBig12= 1.53D-08 1.50D-05. 16 vectors produced by pass 5 Test12= 3.13D-15 2.08D-09 XBig12= 7.33D-12 4.02D-07. 2 vectors produced by pass 6 Test12= 3.13D-15 2.08D-09 XBig12= 3.86D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 243 with 48 vectors. Isotropic polarizability for W= 0.000000 53.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18411 -10.18233 -10.18125 -10.17340 -10.17323 Alpha occ. eigenvalues -- -0.79980 -0.74765 -0.67267 -0.58942 -0.54956 Alpha occ. eigenvalues -- -0.47105 -0.44475 -0.42081 -0.40666 -0.38268 Alpha occ. eigenvalues -- -0.35875 -0.33940 -0.32818 -0.32621 -0.24894 Alpha virt. eigenvalues -- 0.02651 0.09902 0.12184 0.12912 0.14774 Alpha virt. eigenvalues -- 0.16109 0.16845 0.17793 0.19303 0.19589 Alpha virt. eigenvalues -- 0.20642 0.24835 0.25339 0.30485 0.37826 Alpha virt. eigenvalues -- 0.49499 0.52012 0.52978 0.54122 0.55623 Alpha virt. eigenvalues -- 0.59932 0.61337 0.66069 0.66848 0.68599 Alpha virt. eigenvalues -- 0.70247 0.70399 0.80861 0.83611 0.84680 Alpha virt. eigenvalues -- 0.86752 0.86987 0.90104 0.90841 0.91993 Alpha virt. eigenvalues -- 0.93488 0.95273 0.96479 0.98271 1.07892 Alpha virt. eigenvalues -- 1.11717 1.20790 1.30396 1.40324 1.42347 Alpha virt. eigenvalues -- 1.49421 1.55079 1.64144 1.66019 1.72865 Alpha virt. eigenvalues -- 1.85446 1.88611 1.92474 1.95331 1.98057 Alpha virt. eigenvalues -- 1.98812 2.02773 2.11930 2.18771 2.22900 Alpha virt. eigenvalues -- 2.28614 2.31961 2.33993 2.40285 2.45912 Alpha virt. eigenvalues -- 2.53547 2.60755 2.69645 2.79180 2.90508 Alpha virt. eigenvalues -- 4.11246 4.15608 4.28202 4.38209 4.51198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067956 0.364288 -0.041397 0.003752 -0.000032 0.000002 2 C 0.364288 4.983170 0.373230 -0.041709 -0.001282 -0.000108 3 C -0.041397 0.373230 5.014167 0.400258 -0.033157 0.004960 4 C 0.003752 -0.041709 0.400258 4.760889 0.685800 -0.024598 5 C -0.000032 -0.001282 -0.033157 0.685800 5.009349 0.364985 6 H 0.000002 -0.000108 0.004960 -0.024598 0.364985 0.571016 7 H -0.000011 0.000197 -0.012458 -0.035083 0.368367 -0.044192 8 H -0.000029 -0.002278 -0.056844 0.366290 -0.047870 -0.008321 9 H -0.003273 -0.045019 0.364748 -0.034096 0.000773 -0.000217 10 H -0.002622 -0.037245 0.367883 -0.038427 -0.006772 0.000056 11 H -0.036818 0.374841 -0.040331 0.000599 0.001548 -0.000046 12 H -0.037867 0.377263 -0.042599 -0.002364 0.000125 0.000006 13 H 0.372554 -0.027007 0.004047 -0.000126 0.000001 -0.000000 14 H 0.377977 -0.034875 -0.004427 0.000090 0.000004 0.000000 15 H 0.377494 -0.035218 -0.004360 0.000012 -0.000002 -0.000000 7 8 9 10 11 12 1 C -0.000011 -0.000029 -0.003273 -0.002622 -0.036818 -0.037867 2 C 0.000197 -0.002278 -0.045019 -0.037245 0.374841 0.377263 3 C -0.012458 -0.056844 0.364748 0.367883 -0.040331 -0.042599 4 C -0.035083 0.366290 -0.034096 -0.038427 0.000599 -0.002364 5 C 0.368367 -0.047870 0.000773 -0.006772 0.001548 0.000125 6 H -0.044192 -0.008321 -0.000217 0.000056 -0.000046 0.000006 7 H 0.576624 0.006182 0.000168 0.007110 0.000063 0.000020 8 H 0.006182 0.613477 -0.001928 0.005458 -0.000207 0.004274 9 H 0.000168 -0.001928 0.610946 -0.037144 0.006185 -0.004880 10 H 0.007110 0.005458 -0.037144 0.601871 -0.005301 0.005663 11 H 0.000063 -0.000207 0.006185 -0.005301 0.599401 -0.038677 12 H 0.000020 0.004274 -0.004880 0.005663 -0.038677 0.608975 13 H 0.000000 0.000003 -0.000036 -0.000047 -0.002670 -0.002859 14 H -0.000001 0.000005 -0.000387 0.004568 -0.004336 0.005210 15 H 0.000000 0.000002 0.005242 -0.000367 0.005122 -0.004413 13 14 15 1 C 0.372554 0.377977 0.377494 2 C -0.027007 -0.034875 -0.035218 3 C 0.004047 -0.004427 -0.004360 4 C -0.000126 0.000090 0.000012 5 C 0.000001 0.000004 -0.000002 6 H -0.000000 0.000000 -0.000000 7 H 0.000000 -0.000001 0.000000 8 H 0.000003 0.000005 0.000002 9 H -0.000036 -0.000387 0.005242 10 H -0.000047 0.004568 -0.000367 11 H -0.002670 -0.004336 0.005122 12 H -0.002859 0.005210 -0.004413 13 H 0.574319 -0.031228 -0.030969 14 H -0.031228 0.577201 -0.032737 15 H -0.030969 -0.032737 0.578317 Mulliken charges: 1 1 C -0.441973 2 C -0.248248 3 C -0.293720 4 C -0.041287 5 C -0.341838 6 H 0.136456 7 H 0.133014 8 H 0.121784 9 H 0.138917 10 H 0.135315 11 H 0.140626 12 H 0.132123 13 H 0.144018 14 H 0.142937 15 H 0.141876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013142 2 C 0.024502 3 C -0.019488 4 C 0.080497 5 C -0.072369 APT charges: 1 1 C 0.086865 2 C 0.146975 3 C 0.090529 4 C 0.075334 5 C -0.105612 6 H 0.014491 7 H 0.016281 8 H -0.014925 9 H -0.054005 10 H -0.045556 11 H -0.050927 12 H -0.055393 13 H -0.042895 14 H -0.029560 15 H -0.031601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017191 2 C 0.040654 3 C -0.009032 4 C 0.060409 5 C -0.074840 Electronic spatial extent (au): = 641.2500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3421 Y= 0.0821 Z= 0.0675 Tot= 0.3582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3746 YY= -32.3505 ZZ= -33.7698 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2096 YY= 0.8145 ZZ= -0.6049 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3645 YYY= -0.2147 ZZZ= 0.9459 XYY= 0.9915 XXY= 2.2536 XXZ= -2.8634 XZZ= -2.8245 YZZ= -0.0395 YYZ= -0.2636 XYZ= 1.6755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.5059 YYYY= -89.7947 ZZZZ= -77.8876 XXXY= 2.7021 XXXZ= -7.1609 YYYX= 0.0733 YYYZ= 3.4191 ZZZX= -0.4942 ZZZY= 0.1806 XXYY= -131.9629 XXZZ= -136.0400 YYZZ= -28.8249 XXYZ= 2.6141 YYXZ= 0.1697 ZZXY= -0.3748 N-N= 1.693702416671D+02 E-N=-7.924132511321D+02 KE= 1.945112942604D+02 Exact polarizability: 69.799 -2.207 48.413 -6.405 4.328 42.082 Approx polarizability: 84.690 -6.479 68.816 -12.120 8.578 60.853 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6117 -4.3649 -2.4081 -0.0011 -0.0008 -0.0001 Low frequencies --- 97.0560 104.5035 231.2975 Diagonal vibrational polarizability: 1.0113610 0.8585847 2.0938390 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 -- 97.0559 104.5031 231.2975 Red. masses -- 2.5789 1.9394 1.7078 Frc consts -- 0.0143 0.0125 0.0538 IR Inten -- 0.0564 0.0237 0.0794 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.13 -0.02 0.11 0.07 -0.05 0.09 -0.06 2 6 0.06 -0.00 0.03 0.05 -0.11 -0.12 0.05 -0.09 0.06 3 6 -0.00 0.06 0.21 -0.00 -0.10 -0.02 0.02 -0.10 0.11 4 6 0.02 -0.02 0.12 -0.01 -0.04 0.10 -0.05 0.00 -0.08 5 6 -0.14 -0.00 -0.19 -0.01 0.12 -0.04 0.02 0.06 -0.01 6 1 -0.12 -0.06 -0.31 -0.03 0.18 0.06 -0.09 0.22 -0.19 7 1 -0.30 0.06 -0.34 0.03 0.20 -0.25 0.19 -0.04 0.23 8 1 0.16 -0.08 0.25 -0.04 -0.12 0.31 -0.19 0.12 -0.34 9 1 -0.04 0.23 0.21 -0.09 -0.11 -0.04 0.07 0.02 0.13 10 1 -0.04 0.01 0.35 0.05 -0.09 -0.03 0.03 -0.13 0.21 11 1 0.21 -0.06 0.06 0.02 -0.34 -0.14 0.12 -0.11 0.07 12 1 -0.02 0.02 -0.03 0.19 -0.03 -0.32 0.13 -0.09 0.05 13 1 0.11 -0.10 -0.28 0.04 0.07 -0.07 0.05 0.40 0.12 14 1 0.15 -0.06 -0.08 -0.16 0.01 0.35 -0.27 0.20 -0.36 15 1 -0.10 0.00 -0.17 -0.01 0.44 0.09 -0.03 -0.15 -0.07 4 5 6 A A A Frequencies -- 250.2902 383.1161 435.7599 Red. masses -- 1.2137 2.6135 2.0061 Frc consts -- 0.0448 0.2260 0.2244 IR Inten -- 0.0192 0.1015 1.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.23 0.01 0.04 -0.05 0.02 -0.02 2 6 0.00 -0.02 -0.10 0.13 0.07 -0.04 0.02 -0.10 0.03 3 6 -0.01 0.05 -0.01 -0.05 -0.09 -0.03 0.12 -0.01 -0.06 4 6 0.01 0.01 0.05 -0.16 0.02 -0.00 0.03 0.19 0.05 5 6 -0.03 -0.01 0.00 -0.17 0.00 0.03 -0.12 -0.06 0.02 6 1 0.01 -0.08 0.05 -0.23 0.06 -0.20 0.04 -0.37 -0.12 7 1 -0.11 0.03 -0.09 -0.13 -0.10 0.29 -0.49 -0.08 0.11 8 1 0.07 -0.03 0.15 -0.31 0.12 -0.25 0.08 0.18 0.05 9 1 -0.08 0.13 -0.02 -0.15 -0.20 -0.06 0.11 -0.32 -0.08 10 1 0.00 0.02 0.07 -0.03 -0.03 -0.16 0.37 0.08 -0.28 11 1 -0.03 -0.12 -0.11 0.16 0.10 -0.03 -0.00 -0.06 0.03 12 1 0.01 0.02 -0.20 0.19 0.05 0.03 0.03 -0.10 0.04 13 1 -0.11 0.23 0.51 0.09 -0.13 0.10 0.07 0.15 -0.06 14 1 -0.15 0.14 -0.37 0.34 -0.02 0.10 -0.19 0.03 -0.03 15 1 0.35 -0.44 0.11 0.36 0.01 0.08 -0.13 0.06 -0.03 7 8 9 A A A Frequencies -- 643.8537 755.8912 883.5915 Red. masses -- 1.5325 1.1026 1.2553 Frc consts -- 0.3743 0.3712 0.5774 IR Inten -- 7.3496 2.4626 0.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.03 0.03 2 6 0.04 -0.05 0.05 0.01 -0.04 -0.06 -0.01 0.05 -0.01 3 6 -0.00 -0.00 -0.01 0.02 -0.02 -0.03 0.04 -0.09 -0.06 4 6 -0.10 0.04 -0.15 0.01 0.00 0.03 0.02 0.01 0.02 5 6 -0.03 -0.00 0.04 -0.01 0.01 0.00 0.01 0.03 0.01 6 1 0.14 -0.21 0.65 0.00 -0.02 -0.07 0.09 -0.15 -0.16 7 1 -0.14 0.17 -0.38 -0.06 -0.00 0.03 -0.23 0.01 0.08 8 1 -0.00 -0.13 0.28 -0.04 0.01 0.01 -0.17 0.02 0.06 9 1 0.19 0.22 0.05 -0.11 0.33 -0.04 0.01 0.33 -0.03 10 1 -0.04 -0.08 0.20 0.06 -0.14 0.31 -0.01 -0.23 0.33 11 1 0.06 -0.03 0.05 0.00 0.53 -0.03 -0.26 -0.05 -0.07 12 1 0.09 -0.05 0.06 -0.10 -0.22 0.47 0.34 0.07 -0.04 13 1 0.11 0.06 -0.04 -0.02 0.05 0.08 -0.12 -0.20 -0.10 14 1 0.03 0.02 -0.02 -0.24 -0.07 0.16 0.38 0.08 -0.13 15 1 -0.00 0.01 -0.02 0.18 0.20 0.05 -0.24 -0.26 -0.03 10 11 12 A A A Frequencies -- 895.5874 937.6423 959.4525 Red. masses -- 1.6942 1.3601 2.0477 Frc consts -- 0.8006 0.7045 1.1106 IR Inten -- 6.1287 35.1440 0.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 0.00 -0.00 0.01 -0.12 -0.02 -0.00 2 6 0.01 -0.08 0.06 0.00 -0.00 0.00 0.06 0.06 -0.04 3 6 0.01 0.11 -0.13 -0.00 0.00 -0.01 0.20 0.05 -0.01 4 6 -0.02 -0.06 0.05 0.02 -0.02 0.05 -0.07 -0.06 0.01 5 6 -0.04 -0.02 0.01 -0.05 0.06 -0.15 -0.13 -0.05 0.02 6 1 -0.20 0.24 -0.11 0.20 -0.25 0.61 -0.37 0.41 0.27 7 1 0.14 -0.02 0.02 0.20 -0.25 0.62 0.37 -0.02 -0.09 8 1 -0.01 -0.02 -0.05 -0.01 0.01 -0.02 0.10 -0.07 -0.04 9 1 -0.09 0.29 -0.14 -0.03 0.02 -0.01 0.27 0.07 0.01 10 1 -0.04 0.05 0.05 -0.01 -0.00 0.01 0.36 0.04 0.03 11 1 -0.32 -0.08 -0.01 -0.03 0.00 -0.00 0.07 0.08 -0.04 12 1 -0.02 -0.06 0.02 0.01 -0.00 0.01 0.15 0.06 -0.02 13 1 0.49 0.30 -0.22 0.03 0.01 -0.02 -0.27 -0.18 0.05 14 1 -0.08 0.07 -0.17 0.00 0.01 -0.02 0.02 -0.03 0.03 15 1 -0.38 -0.05 -0.06 -0.04 -0.01 -0.00 -0.04 -0.09 0.02 13 14 15 A A A Frequencies -- 1032.1875 1042.6750 1060.3329 Red. masses -- 1.1720 1.5076 1.9290 Frc consts -- 0.7357 0.9657 1.2778 IR Inten -- 5.7621 5.8504 4.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.08 0.09 -0.02 -0.11 -0.04 0.05 2 6 0.03 0.04 0.01 -0.13 -0.06 -0.02 0.19 -0.03 0.01 3 6 0.04 0.01 -0.03 -0.01 -0.03 0.04 -0.15 0.04 -0.02 4 6 -0.04 -0.03 -0.05 -0.00 0.06 -0.06 0.02 0.08 -0.05 5 6 0.01 0.03 0.02 -0.01 -0.04 -0.00 0.02 -0.02 -0.01 6 1 -0.00 -0.02 -0.33 -0.16 0.21 -0.11 -0.04 0.08 -0.08 7 1 -0.10 -0.12 0.41 0.30 -0.14 0.23 0.18 -0.07 0.09 8 1 -0.10 -0.26 0.58 0.41 -0.17 0.48 0.35 -0.05 0.23 9 1 0.26 0.11 0.03 -0.06 -0.06 0.02 -0.46 -0.02 -0.10 10 1 -0.24 0.01 -0.04 0.26 -0.03 0.05 -0.04 0.07 -0.08 11 1 0.15 -0.06 0.03 -0.24 0.04 -0.03 0.24 0.08 0.02 12 1 -0.12 0.08 -0.11 -0.02 -0.10 0.09 0.49 -0.08 0.18 13 1 0.03 0.07 0.04 -0.02 -0.07 -0.03 -0.11 -0.11 -0.03 14 1 -0.22 -0.06 0.05 0.31 0.09 -0.04 -0.00 -0.02 -0.02 15 1 0.01 0.08 0.01 0.13 -0.03 -0.01 -0.22 -0.17 0.01 16 17 18 A A A Frequencies -- 1123.8315 1209.1575 1280.9005 Red. masses -- 1.9387 1.9777 1.3264 Frc consts -- 1.4427 1.7036 1.2822 IR Inten -- 0.7474 0.4088 0.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.09 -0.02 0.07 0.05 0.01 -0.05 -0.08 2 6 0.02 0.13 -0.13 0.01 -0.10 -0.08 -0.02 0.05 0.09 3 6 0.05 -0.09 0.13 0.03 0.15 0.08 0.01 0.03 -0.00 4 6 -0.02 0.03 -0.06 -0.08 -0.14 -0.04 -0.05 -0.05 -0.03 5 6 0.01 -0.01 0.00 0.06 0.06 0.01 0.03 0.03 0.00 6 1 0.03 -0.04 0.08 0.19 -0.22 -0.14 0.10 -0.11 -0.06 7 1 0.01 0.01 -0.05 -0.29 0.03 0.10 -0.08 0.01 0.03 8 1 0.07 -0.03 0.09 -0.31 -0.15 0.05 0.00 -0.07 0.01 9 1 -0.27 -0.20 0.04 -0.03 -0.20 0.04 -0.44 0.02 -0.10 10 1 0.14 -0.03 -0.02 0.32 0.26 -0.22 0.54 0.02 0.09 11 1 -0.30 0.23 -0.19 -0.01 0.23 -0.06 -0.29 -0.19 0.02 12 1 -0.16 0.10 -0.04 -0.00 -0.20 0.22 0.33 0.12 -0.09 13 1 0.39 0.23 -0.15 -0.06 -0.13 -0.10 -0.03 0.09 0.14 14 1 -0.27 0.02 -0.16 0.30 0.11 -0.09 -0.20 -0.12 0.13 15 1 -0.45 -0.02 -0.03 -0.12 -0.19 0.01 0.20 0.19 -0.02 19 20 21 A A A Frequencies -- 1312.2260 1335.9446 1345.9306 Red. masses -- 1.3024 1.1370 1.2077 Frc consts -- 1.3213 1.1956 1.2890 IR Inten -- 6.0366 0.2813 0.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.00 0.01 0.04 -0.01 0.03 0.02 2 6 -0.06 0.04 -0.04 -0.03 0.02 0.01 0.02 -0.00 0.02 3 6 -0.10 -0.00 -0.03 -0.02 -0.01 -0.04 0.04 -0.04 -0.03 4 6 -0.01 -0.04 0.02 -0.02 0.04 0.02 -0.01 -0.06 -0.03 5 6 -0.00 0.04 0.02 0.03 -0.05 -0.03 -0.02 0.07 0.04 6 1 0.03 -0.04 -0.08 0.05 -0.07 -0.05 -0.00 0.02 0.02 7 1 -0.11 0.02 0.07 0.25 -0.04 -0.09 -0.31 0.05 0.12 8 1 0.38 -0.01 -0.15 -0.39 0.02 0.15 0.59 -0.05 -0.20 9 1 0.58 -0.05 0.13 -0.17 0.08 -0.07 -0.32 0.09 -0.11 10 1 0.38 -0.04 0.13 0.46 -0.06 0.16 0.04 -0.08 0.07 11 1 0.28 0.02 0.03 0.56 -0.06 0.13 0.28 -0.06 0.08 12 1 0.35 0.01 0.07 -0.28 0.05 -0.09 -0.47 0.03 -0.11 13 1 0.17 0.10 -0.04 0.06 0.02 -0.04 -0.05 -0.05 -0.01 14 1 -0.07 0.00 -0.08 0.07 0.05 -0.06 0.09 0.04 -0.01 15 1 -0.08 0.06 0.01 -0.10 -0.04 0.01 -0.06 -0.08 0.01 22 23 24 A A A Frequencies -- 1402.0614 1440.3345 1475.7366 Red. masses -- 1.4724 1.2439 1.1858 Frc consts -- 1.7054 1.5204 1.5215 IR Inten -- 1.1018 1.0305 0.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.13 -0.05 0.01 -0.01 0.00 0.00 2 6 0.16 0.00 0.03 0.03 0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.12 -0.01 -0.02 -0.00 -0.00 0.00 0.05 -0.02 0.01 4 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.10 0.01 0.04 5 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.02 6 1 0.05 -0.09 -0.08 -0.01 0.01 0.01 0.28 -0.53 -0.30 7 1 0.12 -0.01 -0.02 -0.02 -0.00 0.00 0.56 0.07 -0.16 8 1 0.03 0.01 0.00 0.01 -0.00 0.00 0.26 0.03 -0.09 9 1 0.36 -0.05 0.09 -0.00 -0.03 0.00 0.01 0.22 0.01 10 1 0.36 -0.05 0.13 -0.01 -0.02 0.03 -0.14 0.06 -0.20 11 1 -0.50 0.04 -0.11 -0.07 0.03 -0.02 0.00 -0.03 -0.00 12 1 -0.55 0.04 -0.13 -0.07 0.02 -0.04 0.02 -0.02 0.04 13 1 -0.14 -0.09 0.03 0.35 0.39 -0.21 0.01 0.01 -0.02 14 1 -0.02 -0.02 0.11 0.55 0.01 -0.14 0.02 0.00 -0.01 15 1 -0.00 -0.11 -0.02 0.50 0.21 0.17 0.03 0.00 0.01 25 26 27 A A A Frequencies -- 1510.5711 1523.1017 1529.2286 Red. masses -- 1.0973 1.0594 1.0412 Frc consts -- 1.4752 1.4480 1.4346 IR Inten -- 2.1052 0.4298 5.8307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.03 -0.04 2 6 0.01 0.03 -0.02 -0.02 -0.03 0.02 0.00 -0.02 -0.01 3 6 -0.03 -0.06 0.04 -0.01 -0.03 0.02 0.00 0.00 0.00 4 6 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.06 0.13 0.08 -0.02 0.04 0.02 0.00 -0.01 -0.01 7 1 -0.14 -0.02 0.03 -0.04 -0.00 0.01 0.01 0.00 -0.00 8 1 -0.05 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 9 1 0.04 0.59 0.07 0.01 0.24 0.03 0.02 -0.01 0.00 10 1 0.20 0.18 -0.55 0.07 0.07 -0.22 -0.03 0.00 -0.01 11 1 -0.02 -0.32 -0.03 0.05 0.45 0.05 0.03 0.07 -0.01 12 1 -0.08 -0.09 0.29 0.13 0.14 -0.41 -0.02 -0.01 -0.03 13 1 -0.00 0.02 0.02 0.17 0.16 -0.11 -0.10 0.40 0.58 14 1 0.03 0.00 -0.02 -0.03 -0.14 0.41 0.43 -0.11 0.21 15 1 -0.00 0.04 0.00 0.07 -0.45 -0.01 -0.44 0.17 -0.13 28 29 30 A A A Frequencies -- 1539.2669 1733.3237 3008.3104 Red. masses -- 1.0812 4.4827 1.0648 Frc consts -- 1.5094 7.9350 5.6775 IR Inten -- 3.7611 9.1453 23.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.01 -0.05 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 6 -0.01 -0.02 0.01 -0.06 0.00 0.02 0.02 0.03 -0.06 4 6 0.00 -0.00 0.00 0.36 -0.12 -0.17 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.30 0.14 0.16 0.00 -0.00 -0.00 6 1 -0.01 0.02 0.01 -0.06 -0.42 -0.15 -0.00 -0.00 -0.00 7 1 -0.02 -0.00 0.00 0.44 0.25 -0.04 0.00 0.01 0.00 8 1 -0.00 0.00 -0.01 -0.37 -0.19 0.05 0.00 -0.02 -0.01 9 1 0.01 0.20 0.02 -0.12 -0.03 -0.00 -0.21 -0.04 0.89 10 1 0.06 0.06 -0.18 0.17 0.03 -0.02 0.02 -0.33 -0.14 11 1 -0.03 0.42 0.04 0.02 -0.01 0.01 0.03 0.01 -0.13 12 1 0.05 0.12 -0.41 0.02 0.00 0.01 -0.00 0.04 0.02 13 1 -0.17 -0.21 0.08 0.00 -0.00 -0.01 0.02 -0.02 0.02 14 1 0.00 0.16 -0.46 -0.01 0.00 -0.00 -0.00 0.03 0.01 15 1 -0.05 0.47 0.02 0.00 -0.00 0.00 0.00 0.00 -0.03 31 32 33 A A A Frequencies -- 3032.8245 3041.3950 3054.7540 Red. masses -- 1.0637 1.0365 1.0922 Frc consts -- 5.7644 5.6487 6.0052 IR Inten -- 27.4448 34.1311 11.9787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 0.02 -0.01 -0.00 -0.01 -0.01 2 6 -0.01 -0.07 0.02 -0.00 0.01 0.00 -0.01 0.01 0.05 3 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.06 -0.04 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 8 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.02 9 1 0.03 0.01 -0.14 -0.02 -0.01 0.07 -0.05 -0.02 0.20 10 1 0.00 -0.08 -0.03 -0.00 0.05 0.02 -0.03 0.71 0.27 11 1 0.10 0.00 -0.48 0.01 0.00 -0.02 0.12 0.03 -0.54 12 1 -0.02 0.79 0.30 0.00 -0.07 -0.03 0.00 -0.18 -0.06 13 1 0.03 -0.02 0.02 -0.35 0.27 -0.24 0.06 -0.04 0.04 14 1 -0.00 -0.10 -0.04 0.00 -0.55 -0.21 0.00 0.11 0.04 15 1 -0.01 0.00 0.05 -0.14 -0.01 0.60 -0.01 -0.00 0.03 34 35 36 A A A Frequencies -- 3073.6496 3107.1738 3112.2722 Red. masses -- 1.1026 1.1030 1.1018 Frc consts -- 6.1374 6.2744 6.2878 IR Inten -- 22.3266 60.6480 40.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 0.01 -0.05 -0.07 -0.04 0.06 -0.05 2 6 0.01 -0.03 -0.06 0.01 -0.02 -0.03 0.00 0.01 -0.01 3 6 0.01 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.08 -0.03 -0.00 -0.05 -0.02 0.00 0.03 0.01 9 1 -0.06 -0.02 0.25 -0.01 -0.01 0.06 -0.00 -0.00 0.01 10 1 -0.02 0.48 0.18 -0.01 0.09 0.03 0.00 -0.01 -0.00 11 1 -0.12 -0.03 0.58 -0.06 -0.01 0.26 -0.02 -0.00 0.08 12 1 -0.01 0.40 0.13 -0.00 0.20 0.07 0.00 -0.06 -0.02 13 1 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.61 -0.44 0.41 14 1 0.00 -0.22 -0.08 0.01 0.62 0.22 -0.01 -0.33 -0.14 15 1 0.06 0.01 -0.25 -0.15 -0.03 0.63 -0.09 0.00 0.33 37 38 39 A A A Frequencies -- 3133.2517 3154.2401 3232.1720 Red. masses -- 1.0838 1.0659 1.1155 Frc consts -- 6.2687 6.2479 6.8660 IR Inten -- 33.1008 6.8083 23.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.08 -0.03 -0.01 0.02 0.01 -0.00 -0.01 -0.00 5 6 0.01 0.00 -0.00 0.05 -0.04 -0.03 -0.06 -0.08 -0.01 6 1 -0.19 -0.11 0.02 -0.50 -0.29 0.04 0.68 0.38 -0.07 7 1 0.01 0.11 0.04 0.03 0.73 0.29 0.01 0.56 0.22 8 1 0.07 0.89 0.34 -0.01 -0.20 -0.08 0.01 0.10 0.04 9 1 -0.01 -0.00 0.05 0.01 0.00 -0.01 -0.00 0.00 0.01 10 1 -0.00 0.09 0.03 0.00 0.00 -0.00 0.00 0.01 0.00 11 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 98.904325 858.886847 872.205645 X 0.999989 0.002724 -0.003854 Y -0.002142 0.989634 0.143595 Z 0.004205 -0.143585 0.989629 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.87573 0.10084 0.09930 Rotational constants (GHZ): 18.24734 2.10126 2.06917 Zero-point vibrational energy 361421.1 (Joules/Mol) 86.38172 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.64 150.36 332.79 360.11 551.22 (Kelvin) 626.96 926.36 1087.56 1271.29 1288.55 1349.06 1380.44 1485.09 1500.18 1525.58 1616.94 1739.71 1842.93 1888.00 1922.13 1936.49 2017.25 2072.32 2123.26 2173.37 2191.40 2200.22 2214.66 2493.87 4328.29 4363.56 4375.89 4395.11 4422.30 4470.53 4477.87 4508.05 4538.25 4650.37 Zero-point correction= 0.137658 (Hartree/Particle) Thermal correction to Energy= 0.144202 Thermal correction to Enthalpy= 0.145147 Thermal correction to Gibbs Free Energy= 0.107856 Sum of electronic and zero-point Energies= -196.397315 Sum of electronic and thermal Energies= -196.390771 Sum of electronic and thermal Enthalpies= -196.389827 Sum of electronic and thermal Free Energies= -196.427117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.488 22.478 78.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.808 Vibrational 88.711 16.517 14.018 Vibration 1 0.603 1.951 3.513 Vibration 2 0.605 1.946 3.369 Vibration 3 0.653 1.793 1.869 Vibration 4 0.663 1.762 1.729 Vibration 5 0.752 1.506 1.027 Vibration 6 0.796 1.392 0.840 Q Log10(Q) Ln(Q) Total Bot 0.245238D-49 -49.610413 -114.232197 Total V=0 0.510310D+14 13.707834 31.563455 Vib (Bot) 0.109151D-61 -61.961972 -142.672713 Vib (Bot) 1 0.211572D+01 0.325457 0.749393 Vib (Bot) 2 0.196209D+01 0.292720 0.674012 Vib (Bot) 3 0.851052D+00 -0.070044 -0.161283 Vib (Bot) 4 0.779673D+00 -0.108087 -0.248880 Vib (Bot) 5 0.470903D+00 -0.327069 -0.753104 Vib (Bot) 6 0.398047D+00 -0.400066 -0.921186 Vib (V=0) 0.227130D+02 1.356275 3.122938 Vib (V=0) 1 0.267399D+01 0.427161 0.983574 Vib (V=0) 2 0.252480D+01 0.402227 0.926161 Vib (V=0) 3 0.148706D+01 0.172329 0.396801 Vib (V=0) 4 0.142622D+01 0.154188 0.355030 Vib (V=0) 5 0.118684D+01 0.074392 0.171294 Vib (V=0) 6 0.113909D+01 0.056560 0.130233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362829 16.953540 Rotational 0.974385D+05 4.988731 11.486977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004515 0.000002933 -0.000004705 2 6 0.000014747 0.000005866 0.000006461 3 6 -0.000022578 -0.000017229 0.000001800 4 6 -0.000010717 0.000007839 -0.000009270 5 6 0.000007110 0.000021958 0.000008215 6 1 0.000003173 -0.000006617 0.000004677 7 1 -0.000001708 -0.000006463 -0.000001666 8 1 0.000007294 -0.000005068 -0.000000089 9 1 0.000005936 -0.000007384 -0.000006016 10 1 -0.000012256 -0.000002394 0.000001435 11 1 -0.000007343 0.000003300 -0.000002981 12 1 0.000010545 0.000001064 0.000007536 13 1 0.000002188 0.000000400 -0.000001319 14 1 -0.000000887 0.000001049 -0.000006031 15 1 -0.000000019 0.000000744 0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022578 RMS 0.000007881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018722 RMS 0.000006219 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 --- 0.00223 0.00240 0.00288 0.01875 0.03153 Eigenvalues --- 0.03496 0.03894 0.04053 0.04239 0.04500 Eigenvalues --- 0.04750 0.04773 0.07243 0.08026 0.09990 Eigenvalues --- 0.10875 0.11418 0.12398 0.12614 0.13582 Eigenvalues --- 0.13786 0.16099 0.16306 0.17511 0.21964 Eigenvalues --- 0.27541 0.29731 0.31226 0.32487 0.32751 Eigenvalues --- 0.33472 0.33494 0.33677 0.33853 0.34594 Eigenvalues --- 0.34916 0.35838 0.36334 0.64233 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032038 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 0.00001 0.00000 0.00003 0.00003 2.89442 R2 2.07095 -0.00000 0.00000 -0.00000 -0.00000 2.07095 R3 2.07297 0.00000 0.00000 0.00001 0.00001 2.07297 R4 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07319 R5 2.91176 -0.00002 0.00000 -0.00006 -0.00006 2.91170 R6 2.07472 0.00000 0.00000 0.00001 0.00001 2.07473 R7 2.07700 -0.00000 0.00000 -0.00001 -0.00001 2.07698 R8 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R9 2.08145 0.00001 0.00000 0.00002 0.00002 2.08148 R10 2.07561 -0.00001 0.00000 -0.00002 -0.00002 2.07559 R11 2.52001 0.00002 0.00000 0.00003 0.00003 2.52003 R12 2.06367 -0.00000 0.00000 -0.00000 -0.00000 2.06367 R13 2.05391 0.00001 0.00000 0.00001 0.00001 2.05393 R14 2.05706 -0.00001 0.00000 -0.00002 -0.00002 2.05704 A1 1.94322 0.00000 0.00000 0.00002 0.00002 1.94324 A2 1.94081 0.00001 0.00000 0.00003 0.00003 1.94084 A3 1.94097 -0.00000 0.00000 -0.00002 -0.00002 1.94095 A4 1.87926 -0.00000 0.00000 -0.00003 -0.00003 1.87923 A5 1.87990 0.00000 0.00000 -0.00000 -0.00000 1.87990 A6 1.87665 -0.00000 0.00000 -0.00001 -0.00001 1.87664 A7 1.97063 -0.00001 0.00000 -0.00006 -0.00006 1.97058 A8 1.91788 -0.00000 0.00000 -0.00002 -0.00002 1.91786 A9 1.91208 0.00001 0.00000 0.00006 0.00006 1.91214 A10 1.90109 0.00001 0.00000 0.00008 0.00008 1.90118 A11 1.90573 -0.00001 0.00000 -0.00006 -0.00006 1.90567 A12 1.85264 -0.00000 0.00000 -0.00001 -0.00001 1.85263 A13 1.97291 0.00002 0.00000 0.00012 0.00012 1.97303 A14 1.89214 0.00000 0.00000 0.00005 0.00005 1.89219 A15 1.91330 -0.00001 0.00000 -0.00013 -0.00013 1.91317 A16 1.90885 -0.00000 0.00000 0.00002 0.00002 1.90888 A17 1.91468 -0.00000 0.00000 -0.00005 -0.00005 1.91463 A18 1.85830 0.00000 0.00000 -0.00001 -0.00001 1.85829 A19 2.18861 0.00000 0.00000 0.00000 0.00000 2.18861 A20 2.01886 -0.00000 0.00000 0.00002 0.00002 2.01888 A21 2.07562 -0.00000 0.00000 -0.00002 -0.00002 2.07561 A22 2.12750 -0.00000 0.00000 -0.00002 -0.00002 2.12748 A23 2.12299 -0.00000 0.00000 -0.00003 -0.00003 2.12296 A24 2.03269 0.00000 0.00000 0.00005 0.00005 2.03273 D1 -3.14017 -0.00000 0.00000 -0.00006 -0.00006 -3.14023 D2 -1.01396 0.00000 0.00000 -0.00001 -0.00001 -1.01397 D3 1.01505 0.00000 0.00000 0.00000 0.00000 1.01505 D4 -1.04447 -0.00000 0.00000 -0.00006 -0.00006 -1.04453 D5 1.08173 0.00000 0.00000 -0.00001 -0.00001 1.08172 D6 3.11074 0.00000 0.00000 0.00001 0.00001 3.11075 D7 1.04640 -0.00000 0.00000 -0.00006 -0.00006 1.04634 D8 -3.11058 0.00000 0.00000 -0.00001 -0.00001 -3.11059 D9 -1.08157 0.00000 0.00000 0.00001 0.00001 -1.08156 D10 -3.10810 -0.00001 0.00000 -0.00006 -0.00006 -3.10816 D11 -0.98880 0.00000 0.00000 0.00008 0.00008 -0.98872 D12 1.03313 -0.00000 0.00000 0.00002 0.00002 1.03315 D13 1.03945 -0.00000 0.00000 -0.00006 -0.00006 1.03939 D14 -3.12443 0.00000 0.00000 0.00008 0.00008 -3.12434 D15 -1.10250 0.00000 0.00000 0.00003 0.00003 -1.10248 D16 -0.97656 -0.00000 0.00000 -0.00006 -0.00006 -0.97662 D17 1.14275 0.00001 0.00000 0.00008 0.00008 1.14283 D18 -3.11851 0.00000 0.00000 0.00002 0.00002 -3.11849 D19 -2.08062 0.00001 0.00000 0.00066 0.00066 -2.07996 D20 1.04660 0.00001 0.00000 0.00088 0.00088 1.04748 D21 2.09272 -0.00000 0.00000 0.00051 0.00051 2.09322 D22 -1.06325 0.00000 0.00000 0.00072 0.00072 -1.06252 D23 0.06056 -0.00000 0.00000 0.00054 0.00054 0.06110 D24 -3.09540 0.00000 0.00000 0.00075 0.00075 -3.09465 D25 3.13294 0.00001 0.00000 0.00022 0.00022 3.13316 D26 -0.01248 0.00000 0.00000 0.00003 0.00003 -0.01245 D27 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00614 D28 -3.13928 -0.00001 0.00000 -0.00019 -0.00019 -3.13947 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.332200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,14) 1.097 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5043 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1015 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R12 R(4,8) 1.092 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3385 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2002 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2093 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.6736 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7102 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.524 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.909 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8864 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.554 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.9247 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.1902 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1486 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0393 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.4118 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.624 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.3693 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7034 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.473 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.3983 -DE/DX = 0.0 ! ! A20 A(3,4,8) 115.6722 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.9245 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.897 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.6384 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.4643 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -179.9184 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.0958 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.1579 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.8437 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 61.9788 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.2325 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.9545 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.2229 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -61.9692 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.0812 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -56.6538 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 59.1941 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 59.5561 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -179.0166 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -63.1687 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.9529 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 65.4745 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -178.6777 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -119.2108 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 59.9659 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 119.9038 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -60.9195 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 3.4698 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) -177.3535 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 179.5043 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -0.715 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 0.3521 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) -179.8672 -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 0.140941D+00 0.358236D+00 0.119495D+01 x -0.815505D-01 -0.207281D+00 -0.691414D+00 y -0.407011D-01 -0.103452D+00 -0.345078D+00 z -0.107505D+00 -0.273249D+00 -0.911462D+00 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 0.534316D+02 0.791775D+01 0.880969D+01 aniso 0.287528D+02 0.426072D+01 0.474069D+01 xx 0.497677D+02 0.737482D+01 0.820559D+01 yx 0.821675D+01 0.121760D+01 0.135476D+01 yy 0.464480D+02 0.688288D+01 0.765823D+01 zx 0.102199D+02 0.151444D+01 0.168504D+01 zy 0.397850D+01 0.589552D+00 0.655965D+00 zz 0.640792D+02 0.949556D+01 0.105652D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06535725 -0.14036577 -0.10813477 6 -1.62507350 0.73782440 -2.38268043 6 0.00835835 1.88794060 -4.50105231 6 -1.52546189 2.83138599 -6.70078323 6 -1.34683204 1.99410643 -9.07090558 1 -2.52243347 2.74473002 -10.57858153 1 -0.00775479 0.52423536 -9.59801068 1 -2.90127586 4.30629233 -6.26427609 1 1.10902212 3.46296407 -3.70086993 1 1.38597153 0.48226632 -5.16014242 1 -2.70480213 -0.85621538 -3.15578124 1 -3.02736763 2.13969823 -1.76443348 1 -1.27306487 -0.95132643 1.36584679 1 1.31366560 -1.58699299 -0.65837053 1 0.98568580 1.43574067 0.73408931 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140941D+00 0.358236D+00 0.119495D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140941D+00 0.358236D+00 0.119495D+01 Dipole polarizability, Alpha (dipole orientation). 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HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 13.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 13.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:10:25 2024.