Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=C:\Users\JO1213\Documents\computational\gauche_5.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96301 1.42662 -3.27872 H -2.66301 0.93292 -3.91992 H -0.91864 1.40202 -3.5102 C -2.39462 2.08298 -2.17442 H -1.69461 2.57669 -1.53321 C -3.89773 2.11839 -1.84125 H -4.43975 1.56465 -2.57913 H -4.23796 3.13284 -1.83542 C -4.13106 1.49073 -0.45445 H -3.67167 0.52505 -0.41815 H -5.18211 1.39249 -0.27968 C -3.51284 2.39432 0.62857 H -3.88374 3.38806 0.76932 C -2.50066 1.93519 1.40398 H -2.12556 0.94237 1.26791 H -2.07514 2.56766 2.15485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -119.2 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.8 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -59.2 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -52.3 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -172.3 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.7 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -52.3 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -172.3 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -172.3 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -52.3 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.8 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.2 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -177.2 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 2.8 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.2 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.8 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963006 1.426624 -3.278716 2 1 0 -2.663013 0.932918 -3.919922 3 1 0 -0.918637 1.402019 -3.510205 4 6 0 -2.394617 2.082980 -2.174416 5 1 0 -1.694610 2.576686 -1.533210 6 6 0 -3.897728 2.118393 -1.841245 7 1 0 -4.439750 1.564649 -2.579134 8 1 0 -4.237956 3.132844 -1.835420 9 6 0 -4.131057 1.490733 -0.454450 10 1 0 -3.671665 0.525051 -0.418154 11 1 0 -5.182107 1.392494 -0.279683 12 6 0 -3.512841 2.394322 0.628571 13 1 0 -3.883741 3.388064 0.769319 14 6 0 -2.500663 1.935185 1.403977 15 1 0 -2.125560 0.942370 1.267908 16 1 0 -2.075139 2.567659 2.154848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.577348 2.313783 3.645761 2.148263 3.107083 8 H 3.188994 3.415446 4.101041 2.148263 2.620926 9 C 3.561043 3.804708 4.434540 2.514809 2.877375 10 H 3.451835 3.666895 4.231904 2.672537 3.059625 11 H 4.399769 4.450661 5.349162 3.440477 3.890536 12 C 4.313388 4.852494 4.984378 3.033825 2.830639 13 H 4.891120 5.432025 5.572301 3.547720 3.279065 14 C 4.740815 5.419853 5.190015 3.583014 3.112606 15 H 4.575228 5.215604 4.949576 3.636341 3.271539 16 H 5.553211 6.318291 5.898223 4.368010 3.707648 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.518045 3.021575 1.070000 0.000000 11 H 2.148263 2.422438 2.518045 1.070000 1.747303 12 C 2.514809 3.440478 2.672537 1.540000 2.148263 13 H 2.902982 3.853067 2.641074 2.271265 3.106753 14 C 3.537913 4.445507 3.866040 2.511867 2.584548 15 H 3.767020 4.532376 4.346382 2.699859 2.325382 16 H 4.415023 5.385907 4.573778 3.492135 3.652600 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.601626 1.070000 0.000000 14 C 3.212377 1.355200 2.103938 0.000000 15 H 3.455449 2.107479 3.053066 1.070000 0.000000 16 H 4.118398 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516289 -0.674646 0.185903 2 1 0 -3.068320 0.116751 0.648344 3 1 0 -2.934013 -1.658544 0.137403 4 6 0 -1.289869 -0.435114 -0.338583 5 1 0 -0.737838 -1.226511 -0.801024 6 6 0 -0.688658 0.980963 -0.268780 7 1 0 -1.370057 1.633238 0.236327 8 1 0 -0.515728 1.344295 -1.260235 9 6 0 0.644365 0.935324 0.501003 10 1 0 0.496174 0.448603 1.442301 11 1 0 0.995019 1.932606 0.666442 12 6 0 1.685994 0.154857 -0.322090 13 1 0 1.994263 0.522780 -1.278387 14 6 0 2.213531 -0.996343 0.160621 15 1 0 1.909174 -1.369231 1.116247 16 1 0 2.936888 -1.534233 -0.415859 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7511601 1.9926749 1.6997427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4889531169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4723071. 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(RHF) = -231.684383826 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0024 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17895 -11.17334 -11.16581 -11.16548 -11.16183 Alpha occ. eigenvalues -- -11.15685 -1.09520 -1.03727 -0.97079 -0.85810 Alpha occ. eigenvalues -- -0.76825 -0.75264 -0.65088 -0.63559 -0.59495 Alpha occ. eigenvalues -- -0.59225 -0.54832 -0.52741 -0.50885 -0.47386 Alpha occ. eigenvalues -- -0.46590 -0.35942 -0.34599 Alpha virt. eigenvalues -- 0.17688 0.18956 0.29554 0.29917 0.30471 Alpha virt. eigenvalues -- 0.31289 0.32982 0.36116 0.37031 0.37540 Alpha virt. eigenvalues -- 0.38235 0.38900 0.43533 0.49379 0.50687 Alpha virt. eigenvalues -- 0.57773 0.58437 0.87623 0.88434 0.94879 Alpha virt. eigenvalues -- 0.95814 0.97259 1.01554 1.02072 1.03013 Alpha virt. eigenvalues -- 1.08502 1.09656 1.09881 1.10069 1.13765 Alpha virt. eigenvalues -- 1.16802 1.19285 1.30135 1.32457 1.35535 Alpha virt. eigenvalues -- 1.35974 1.38918 1.39374 1.40423 1.44631 Alpha virt. eigenvalues -- 1.45630 1.52112 1.58649 1.64145 1.65516 Alpha virt. eigenvalues -- 1.75325 1.78446 2.00578 2.07990 2.32282 Alpha virt. eigenvalues -- 2.48085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216171 0.399446 0.394141 0.533546 -0.036934 -0.085379 2 H 0.399446 0.466008 -0.019237 -0.053250 0.001861 -0.001904 3 H 0.394141 -0.019237 0.467207 -0.051944 -0.001134 0.002738 4 C 0.533546 -0.053250 -0.051944 5.302889 0.393414 0.279677 5 H -0.036934 0.001861 -0.001134 0.393414 0.428697 -0.031478 6 C -0.085379 -0.001904 0.002738 0.279677 -0.031478 5.464785 7 H 0.001099 0.002237 0.000092 -0.046160 0.001675 0.394657 8 H 0.000928 0.000108 -0.000065 -0.046728 0.000162 0.383990 9 C 0.001157 0.000036 -0.000080 -0.097163 -0.001293 0.235024 10 H 0.001094 0.000059 -0.000013 -0.000497 0.000333 -0.043308 11 H -0.000040 -0.000002 0.000001 0.004302 0.000017 -0.045246 12 C 0.000219 -0.000003 0.000001 -0.001993 0.004356 -0.097649 13 H 0.000000 0.000000 0.000000 0.000169 0.000061 -0.000160 14 C 0.000072 -0.000001 0.000000 -0.000067 0.001997 0.001255 15 H 0.000008 0.000000 0.000000 0.000132 0.000037 0.000023 16 H 0.000000 0.000000 0.000000 0.000005 0.000045 -0.000083 7 8 9 10 11 12 1 C 0.001099 0.000928 0.001157 0.001094 -0.000040 0.000219 2 H 0.002237 0.000108 0.000036 0.000059 -0.000002 -0.000003 3 H 0.000092 -0.000065 -0.000080 -0.000013 0.000001 0.000001 4 C -0.046160 -0.046728 -0.097163 -0.000497 0.004302 -0.001993 5 H 0.001675 0.000162 -0.001293 0.000333 0.000017 0.004356 6 C 0.394657 0.383990 0.235024 -0.043308 -0.045246 -0.097649 7 H 0.484711 -0.021980 -0.040002 -0.000606 -0.002055 0.003867 8 H -0.021980 0.507318 -0.048315 0.003306 -0.000389 -0.002176 9 C -0.040002 -0.048315 5.457961 0.390669 0.385848 0.282029 10 H -0.000606 0.003306 0.390669 0.481258 -0.021222 -0.046157 11 H -0.002055 -0.000389 0.385848 -0.021222 0.498455 -0.045134 12 C 0.003867 -0.002176 0.282029 -0.046157 -0.045134 5.302451 13 H -0.000029 0.001582 -0.031676 0.001697 -0.000265 0.397013 14 C -0.000062 0.000186 -0.084235 0.001132 0.001223 0.531982 15 H -0.000001 0.000006 -0.001888 0.002144 0.000078 -0.052476 16 H 0.000001 0.000001 0.002667 0.000092 -0.000061 -0.052018 13 14 15 16 1 C 0.000000 0.000072 0.000008 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000169 -0.000067 0.000132 0.000005 5 H 0.000061 0.001997 0.000037 0.000045 6 C -0.000160 0.001255 0.000023 -0.000083 7 H -0.000029 -0.000062 -0.000001 0.000001 8 H 0.001582 0.000186 0.000006 0.000001 9 C -0.031676 -0.084235 -0.001888 0.002667 10 H 0.001697 0.001132 0.002144 0.000092 11 H -0.000265 0.001223 0.000078 -0.000061 12 C 0.397013 0.531982 -0.052476 -0.052018 13 H 0.446737 -0.039142 0.001958 -0.001238 14 C -0.039142 5.214817 0.398953 0.393408 15 H 0.001958 0.398953 0.457825 -0.018765 16 H -0.001238 0.393408 -0.018765 0.466086 Mulliken charges: 1 1 C -0.425527 2 H 0.204641 3 H 0.208295 4 C -0.216329 5 H 0.238186 6 C -0.456943 7 H 0.222557 8 H 0.222064 9 C -0.450737 10 H 0.230017 11 H 0.224489 12 C -0.224311 13 H 0.223295 14 C -0.421519 15 H 0.211965 16 H 0.209859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012592 4 C 0.021856 6 C -0.012322 9 C 0.003769 12 C -0.001016 14 C 0.000305 Electronic spatial extent (au): = 758.4776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1783 Y= 0.3201 Z= -0.0779 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4911 YY= -37.3634 ZZ= -39.1151 XY= -0.9076 XZ= -2.3460 YZ= -0.0759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5012 YY= 1.6265 ZZ= -0.1253 XY= -0.9076 XZ= -2.3460 YZ= -0.0759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3206 YYY= -0.3530 ZZZ= -0.1536 XYY= -0.4643 XXY= -3.8038 XXZ= 0.3382 XZZ= 4.3565 YZZ= 0.9595 YYZ= 0.0337 XYZ= -1.9170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.0782 YYYY= -217.3371 ZZZZ= -91.6913 XXXY= -10.9758 XXXZ= -31.0956 YYYX= 3.0163 YYYZ= 2.0628 ZZZX= -3.1529 ZZZY= -3.0405 XXYY= -145.8027 XXZZ= -142.0156 YYZZ= -51.8356 XXYZ= 1.8289 YYXZ= -0.2202 ZZXY= -3.1785 N-N= 2.174889531169D+02 E-N=-9.730905301734D+02 KE= 2.311196834042D+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 -0.010070762 0.027233396 0.045436747 2 1 0.002191101 -0.002082195 -0.004043515 3 1 0.001221672 -0.003254840 -0.004625486 4 6 -0.006481881 -0.026657572 -0.050184527 5 1 -0.002412001 0.001460002 0.003419547 6 6 0.028432635 -0.004594877 0.008006940 7 1 -0.003954875 -0.002685490 -0.008598263 8 1 -0.005727598 0.010040780 -0.000891334 9 6 0.007220485 0.028447270 0.010383194 10 1 0.002260686 -0.008124760 0.001136720 11 1 -0.011347396 -0.002295120 0.002399010 12 6 0.034015981 -0.041254779 0.021256999 13 1 -0.004026830 0.002318131 -0.002971862 14 6 -0.039022766 0.024907109 -0.026633559 15 1 0.003198363 -0.001053634 0.003098403 16 1 0.004503186 -0.002403423 0.002810986 ------------------------------------------------------------------- Cartesian Forces: Max 0.050184527 RMS 0.017566692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042685988 RMS 0.009131881 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.48212014D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05499397 RMS(Int)= 0.00119316 Iteration 2 RMS(Cart)= 0.00195281 RMS(Int)= 0.00014100 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00014099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00195 0.00000 0.00504 0.00504 2.02705 R2 2.02201 0.00227 0.00000 0.00586 0.00586 2.02787 R3 2.56096 -0.04269 0.00000 -0.07703 -0.07703 2.48392 R4 2.02201 0.00114 0.00000 0.00296 0.00296 2.02496 R5 2.91018 -0.01294 0.00000 -0.04313 -0.04313 2.86704 R6 2.02201 0.00932 0.00000 0.02408 0.02408 2.04609 R7 2.02201 0.01134 0.00000 0.02928 0.02928 2.05129 R8 2.91018 0.01060 0.00000 0.03534 0.03534 2.94552 R9 2.02201 0.00834 0.00000 0.02155 0.02155 2.04356 R10 2.02201 0.01175 0.00000 0.03035 0.03035 2.05236 R11 2.91018 -0.01251 0.00000 -0.04170 -0.04170 2.86848 R12 2.02201 0.00316 0.00000 0.00816 0.00816 2.03016 R13 2.56096 -0.04252 0.00000 -0.07673 -0.07673 2.48423 R14 2.02201 0.00170 0.00000 0.00440 0.00440 2.02641 R15 2.02201 0.00234 0.00000 0.00605 0.00605 2.02806 A1 2.09241 -0.00671 0.00000 -0.03841 -0.03841 2.05400 A2 2.09836 0.00269 0.00000 0.01539 0.01539 2.11375 A3 2.09241 0.00402 0.00000 0.02302 0.02301 2.11543 A4 2.09836 -0.00290 0.00000 -0.00603 -0.00610 2.09225 A5 2.09241 0.01442 0.00000 0.06140 0.06134 2.15375 A6 2.09241 -0.01152 0.00000 -0.05537 -0.05543 2.03699 A7 1.91063 -0.00463 0.00000 -0.02559 -0.02593 1.88470 A8 1.91063 -0.00129 0.00000 0.00348 0.00319 1.91383 A9 1.91063 0.00919 0.00000 0.04568 0.04545 1.95609 A10 1.91063 -0.00011 0.00000 -0.02216 -0.02229 1.88835 A11 1.91063 -0.00015 0.00000 0.00743 0.00760 1.91823 A12 1.91063 -0.00300 0.00000 -0.00884 -0.00916 1.90147 A13 1.91063 -0.00189 0.00000 -0.00168 -0.00185 1.90879 A14 1.91063 -0.00229 0.00000 -0.00711 -0.00710 1.90353 A15 1.91063 0.00995 0.00000 0.04816 0.04799 1.95862 A16 1.91063 0.00040 0.00000 -0.01742 -0.01761 1.89302 A17 1.91063 -0.00299 0.00000 -0.00888 -0.00925 1.90139 A18 1.91063 -0.00317 0.00000 -0.01308 -0.01323 1.89740 A19 2.09241 -0.01212 0.00000 -0.05829 -0.05831 2.03411 A20 2.09836 0.01510 0.00000 0.06429 0.06428 2.16264 A21 2.09241 -0.00298 0.00000 -0.00600 -0.00602 2.08640 A22 2.09836 0.00212 0.00000 0.01213 0.01213 2.11048 A23 2.09241 0.00433 0.00000 0.02474 0.02474 2.11716 A24 2.09241 -0.00645 0.00000 -0.03687 -0.03687 2.05554 D1 3.14159 -0.00011 0.00000 -0.00643 -0.00660 3.13499 D2 0.00000 0.00047 0.00000 0.01518 0.01535 0.01535 D3 0.00000 0.00003 0.00000 -0.00311 -0.00328 -0.00328 D4 3.14159 0.00061 0.00000 0.01850 0.01867 -3.12292 D5 0.01396 -0.00252 0.00000 -0.03728 -0.03693 -0.02296 D6 -2.08043 0.00125 0.00000 0.00339 0.00356 -2.07687 D7 2.10836 0.00009 0.00000 -0.01588 -0.01606 2.09230 D8 -3.12763 -0.00193 0.00000 -0.01574 -0.01562 3.13993 D9 1.06116 0.00183 0.00000 0.02493 0.02486 1.08602 D10 -1.03323 0.00067 0.00000 0.00566 0.00525 -1.02799 D11 -0.91281 -0.00025 0.00000 -0.00164 -0.00183 -0.91463 D12 -3.00720 0.00182 0.00000 0.02507 0.02498 -2.98223 D13 1.18159 0.00101 0.00000 0.01595 0.01588 1.19747 D14 1.18159 -0.00039 0.00000 -0.00046 -0.00039 1.18120 D15 -0.91281 0.00168 0.00000 0.02625 0.02641 -0.88639 D16 -3.00720 0.00088 0.00000 0.01713 0.01732 -2.98988 D17 -3.00720 -0.00246 0.00000 -0.02846 -0.02855 -3.03575 D18 1.18159 -0.00038 0.00000 -0.00175 -0.00175 1.17984 D19 -0.91281 -0.00119 0.00000 -0.01087 -0.01084 -0.92365 D20 1.09607 -0.00034 0.00000 -0.00823 -0.00821 1.08786 D21 -2.04553 -0.00007 0.00000 0.00183 0.00174 -2.04379 D22 -3.09272 0.00160 0.00000 0.01377 0.01376 -3.07897 D23 0.04887 0.00187 0.00000 0.02383 0.02370 0.07257 D24 -0.99833 -0.00168 0.00000 -0.02101 -0.02085 -1.01917 D25 2.14326 -0.00141 0.00000 -0.01095 -0.01090 2.13236 D26 0.00000 -0.00039 0.00000 -0.01122 -0.01130 -0.01130 D27 -3.14159 -0.00040 0.00000 -0.01137 -0.01145 3.13014 D28 -3.14159 -0.00012 0.00000 -0.00116 -0.00107 3.14052 D29 0.00000 -0.00013 0.00000 -0.00131 -0.00123 -0.00123 Item Value Threshold Converged? Maximum Force 0.042686 0.000450 NO RMS Force 0.009132 0.000300 NO Maximum Displacement 0.195794 0.001800 NO RMS Displacement 0.054325 0.001200 NO Predicted change in Energy=-7.799687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972720 1.433552 -3.320420 2 1 0 -2.651625 0.919129 -3.972395 3 1 0 -0.928505 1.406677 -3.566260 4 6 0 -2.405473 2.071251 -2.255618 5 1 0 -1.709118 2.573530 -1.614481 6 6 0 -3.866119 2.121661 -1.848441 7 1 0 -4.438489 1.576603 -2.588467 8 1 0 -4.209078 3.151550 -1.845832 9 6 0 -4.102105 1.506090 -0.436021 10 1 0 -3.666702 0.516919 -0.398658 11 1 0 -5.170419 1.418449 -0.261232 12 6 0 -3.495888 2.353297 0.668002 13 1 0 -3.887436 3.347400 0.780275 14 6 0 -2.533406 1.942082 1.463420 15 1 0 -2.126970 0.954025 1.371517 16 1 0 -2.128035 2.580774 2.224676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072666 0.000000 3 H 1.073100 1.836243 0.000000 4 C 1.314435 2.082138 2.083477 0.000000 5 H 2.068639 3.030696 2.404235 1.071565 0.000000 6 C 2.495030 2.726217 3.477309 1.517175 2.216207 7 H 2.576090 2.353809 3.647594 2.118636 3.064634 8 H 3.182330 3.454220 4.094705 2.141952 2.576321 9 C 3.585987 3.867087 4.458701 2.551254 2.873079 10 H 3.499498 3.736811 4.280549 2.730374 3.088690 11 H 4.425397 4.512912 5.377470 3.471116 3.891799 12 C 4.367320 4.929797 5.041480 3.133066 2.907022 13 H 4.913721 5.478284 5.604823 3.611290 3.328483 14 C 4.843357 5.532494 5.306604 3.723479 3.248331 15 H 4.718900 5.369719 5.101261 3.805505 3.422511 16 H 5.664657 6.437306 6.029289 4.517701 3.861952 6 7 8 9 10 6 C 0.000000 7 H 1.082744 0.000000 8 H 1.085496 1.756301 0.000000 9 C 1.558700 2.179714 2.169458 0.000000 10 H 2.171827 2.552225 3.054467 1.081403 0.000000 11 H 2.171391 2.444740 2.537474 1.086060 1.758638 12 C 2.554057 3.477979 2.732253 1.517934 2.130545 13 H 2.900524 3.845491 2.652970 2.217178 3.074123 14 C 3.574464 4.492294 3.901518 2.501756 2.604378 15 H 3.841372 4.627332 4.417649 2.733702 2.386494 16 H 4.452191 5.432578 4.607121 3.482988 3.675442 11 12 13 14 15 11 H 0.000000 12 C 2.131072 0.000000 13 H 2.540007 1.074317 0.000000 14 C 3.194129 1.314595 2.067608 0.000000 15 H 3.484844 2.080104 3.029365 1.072330 0.000000 16 H 4.097175 2.084707 2.401979 1.073202 1.836898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548142 -0.667754 0.188063 2 1 0 -3.116782 0.098850 0.677533 3 1 0 -2.975873 -1.650644 0.137899 4 6 0 -1.366955 -0.411886 -0.328724 5 1 0 -0.813188 -1.194120 -0.807998 6 6 0 -0.705403 0.952003 -0.265675 7 1 0 -1.382065 1.628704 0.240820 8 1 0 -0.542486 1.325621 -1.271741 9 6 0 0.660072 0.906638 0.484636 10 1 0 0.523937 0.436399 1.448883 11 1 0 1.011362 1.921939 0.643654 12 6 0 1.716585 0.141758 -0.291806 13 1 0 1.992028 0.542033 -1.249964 14 6 0 2.285956 -0.962742 0.137214 15 1 0 2.028424 -1.381113 1.090385 16 1 0 3.021967 -1.475773 -0.451725 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0777923 1.9081915 1.6497687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3289434780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002540 -0.002629 -0.001311 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722900. 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(RHF) = -231.692076628 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 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 0.001535309 0.000660352 0.001187467 2 1 0.001252024 -0.001449640 -0.002414433 3 1 -0.000414107 -0.000977216 -0.002142158 4 6 -0.005874273 -0.000624546 0.002617313 5 1 0.000424967 0.001617400 0.002424611 6 6 0.006289004 -0.000782859 0.001797516 7 1 -0.003296827 0.000046686 0.001122754 8 1 -0.001073439 0.000370943 0.000043307 9 6 0.002047625 0.005874896 0.001858236 10 1 -0.001037981 -0.002005727 -0.001458070 11 1 -0.000317683 -0.000549207 -0.001431787 12 6 -0.000910057 -0.002851196 -0.005442718 13 1 -0.001833669 0.001406154 -0.001213827 14 6 -0.000308821 0.001785580 0.000260092 15 1 0.002380432 -0.000717959 0.001858729 16 1 0.001137496 -0.001803661 0.000932969 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289004 RMS 0.002246745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826260 RMS 0.001844796 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.69D-03 DEPred=-7.80D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8680D-01 Trust test= 9.86D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.04028 Eigenvalues --- 0.04046 0.05285 0.05320 0.09125 0.09228 Eigenvalues --- 0.12701 0.12770 0.14661 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20697 0.21996 Eigenvalues --- 0.22000 0.22977 0.27730 0.28519 0.29314 Eigenvalues --- 0.36684 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37542 Eigenvalues --- 0.53930 0.60878 RFO step: Lambda=-1.22736059D-03 EMin= 2.36807804D-03 Quartic linear search produced a step of 0.02031. Iteration 1 RMS(Cart)= 0.03409185 RMS(Int)= 0.00046739 Iteration 2 RMS(Cart)= 0.00058018 RMS(Int)= 0.00004946 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 0.00137 0.00010 0.00404 0.00415 2.03119 R2 2.02787 0.00011 0.00012 0.00066 0.00078 2.02864 R3 2.48392 0.00437 -0.00156 0.00358 0.00201 2.48593 R4 2.02496 0.00248 0.00006 0.00696 0.00702 2.03199 R5 2.86704 -0.00338 -0.00088 -0.01462 -0.01550 2.85155 R6 2.04609 0.00095 0.00049 0.00405 0.00453 2.05062 R7 2.05129 0.00069 0.00059 0.00365 0.00424 2.05553 R8 2.94552 -0.00483 0.00072 -0.01509 -0.01437 2.93115 R9 2.04356 0.00137 0.00044 0.00502 0.00546 2.04902 R10 2.05236 0.00013 0.00062 0.00217 0.00278 2.05514 R11 2.86848 -0.00365 -0.00085 -0.01549 -0.01634 2.85214 R12 2.03016 0.00184 0.00017 0.00552 0.00569 2.03585 R13 2.48423 0.00443 -0.00156 0.00370 0.00215 2.48637 R14 2.02641 0.00140 0.00009 0.00410 0.00419 2.03060 R15 2.02806 0.00002 0.00012 0.00041 0.00054 2.02859 A1 2.05400 -0.00346 -0.00078 -0.02408 -0.02488 2.02913 A2 2.11375 0.00214 0.00031 0.01442 0.01472 2.12847 A3 2.11543 0.00132 0.00047 0.00969 0.01014 2.12556 A4 2.09225 -0.00005 -0.00012 0.00225 0.00210 2.09435 A5 2.15375 0.00329 0.00125 0.01884 0.02006 2.17381 A6 2.03699 -0.00324 -0.00113 -0.02085 -0.02200 2.01499 A7 1.88470 0.00338 -0.00053 0.03274 0.03221 1.91691 A8 1.91383 0.00073 0.00006 0.00214 0.00213 1.91595 A9 1.95609 -0.00267 0.00092 -0.00808 -0.00715 1.94894 A10 1.88835 -0.00078 -0.00045 -0.00942 -0.01008 1.87827 A11 1.91823 -0.00117 0.00015 -0.01012 -0.00999 1.90824 A12 1.90147 0.00056 -0.00019 -0.00720 -0.00745 1.89403 A13 1.90879 -0.00007 -0.00004 -0.00361 -0.00365 1.90513 A14 1.90353 -0.00033 -0.00014 -0.01173 -0.01188 1.89165 A15 1.95862 -0.00269 0.00097 -0.00832 -0.00733 1.95129 A16 1.89302 -0.00073 -0.00036 -0.00809 -0.00864 1.88438 A17 1.90139 0.00218 -0.00019 0.02117 0.02094 1.92233 A18 1.89740 0.00169 -0.00027 0.01056 0.01020 1.90760 A19 2.03411 -0.00344 -0.00118 -0.02246 -0.02366 2.01045 A20 2.16264 0.00314 0.00131 0.01826 0.01955 2.18219 A21 2.08640 0.00031 -0.00012 0.00429 0.00415 2.09055 A22 2.11048 0.00219 0.00025 0.01454 0.01478 2.12526 A23 2.11716 0.00122 0.00050 0.00916 0.00966 2.12681 A24 2.05554 -0.00341 -0.00075 -0.02371 -0.02446 2.03108 D1 3.13499 0.00006 -0.00013 0.00569 0.00559 3.14059 D2 0.01535 -0.00010 0.00031 -0.00707 -0.00680 0.00854 D3 -0.00328 -0.00026 -0.00007 -0.00585 -0.00587 -0.00915 D4 -3.12292 -0.00042 0.00038 -0.01861 -0.01827 -3.14119 D5 -0.02296 0.00086 -0.00075 0.01048 0.00974 -0.01322 D6 -2.07687 -0.00055 0.00007 0.00179 0.00179 -2.07508 D7 2.09230 0.00000 -0.00033 0.01478 0.01443 2.10673 D8 3.13993 0.00067 -0.00032 -0.00216 -0.00240 3.13753 D9 1.08602 -0.00074 0.00050 -0.01084 -0.01035 1.07567 D10 -1.02799 -0.00019 0.00011 0.00214 0.00228 -1.02570 D11 -0.91463 -0.00150 -0.00004 -0.05200 -0.05200 -0.96663 D12 -2.98223 -0.00039 0.00051 -0.03323 -0.03270 -3.01493 D13 1.19747 -0.00056 0.00032 -0.03320 -0.03287 1.16460 D14 1.18120 0.00023 -0.00001 -0.02284 -0.02286 1.15834 D15 -0.88639 0.00134 0.00054 -0.00406 -0.00357 -0.88996 D16 -2.98988 0.00117 0.00035 -0.00403 -0.00374 -2.99362 D17 -3.03575 -0.00107 -0.00058 -0.04450 -0.04504 -3.08079 D18 1.17984 0.00005 -0.00004 -0.02572 -0.02575 1.15409 D19 -0.92365 -0.00012 -0.00022 -0.02569 -0.02592 -0.94957 D20 1.08786 -0.00009 -0.00017 0.01390 0.01368 1.10154 D21 -2.04379 -0.00025 0.00004 0.00237 0.00242 -2.04137 D22 -3.07897 -0.00042 0.00028 0.01847 0.01866 -3.06031 D23 0.07257 -0.00058 0.00048 0.00694 0.00740 0.07997 D24 -1.01917 0.00090 -0.00042 0.02677 0.02638 -0.99279 D25 2.13236 0.00073 -0.00022 0.01524 0.01512 2.14749 D26 -0.01130 0.00022 -0.00023 0.01106 0.01088 -0.00042 D27 3.13014 0.00046 -0.00023 0.01962 0.01943 -3.13362 D28 3.14052 0.00007 -0.00002 -0.00066 -0.00072 3.13979 D29 -0.00123 0.00031 -0.00002 0.00790 0.00783 0.00660 Item Value Threshold Converged? Maximum Force 0.004826 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.098933 0.001800 NO RMS Displacement 0.034187 0.001200 NO Predicted change in Energy=-6.294297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956951 1.438119 -3.297448 2 1 0 -2.602099 0.912857 -3.978043 3 1 0 -0.909893 1.430787 -3.534185 4 6 0 -2.423500 2.063137 -2.238098 5 1 0 -1.749315 2.578160 -1.577449 6 6 0 -3.879897 2.113385 -1.846452 7 1 0 -4.475602 1.571475 -2.573778 8 1 0 -4.224383 3.145124 -1.841862 9 6 0 -4.115157 1.509147 -0.437392 10 1 0 -3.719055 0.500106 -0.412287 11 1 0 -5.187127 1.453176 -0.262815 12 6 0 -3.476552 2.345223 0.644787 13 1 0 -3.868737 3.343678 0.744340 14 6 0 -2.510116 1.940389 1.440563 15 1 0 -2.096499 0.951124 1.370365 16 1 0 -2.097209 2.577104 2.199822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074861 0.000000 3 H 1.073511 1.824505 0.000000 4 C 1.315499 2.093430 2.090625 0.000000 5 H 2.073934 3.043571 2.418658 1.075282 0.000000 6 C 2.501819 2.760021 3.483576 1.508974 2.197216 7 H 2.623945 2.432232 3.695464 2.136712 3.072252 8 H 3.189647 3.489712 4.097407 2.137961 2.552905 9 C 3.583688 3.896295 4.457576 2.532026 2.835442 10 H 3.508423 3.759330 4.301604 2.730406 3.091244 11 H 4.432072 4.558205 5.384894 3.451294 3.848689 12 C 4.321255 4.918017 4.988761 3.082129 2.824171 13 H 4.860260 5.460234 5.542534 3.552946 3.235532 14 C 4.796563 5.515938 5.250574 3.681727 3.177101 15 H 4.695223 5.372389 5.068799 3.790054 3.384877 16 H 5.615776 6.417993 5.966791 4.479482 3.793258 6 7 8 9 10 6 C 0.000000 7 H 1.085143 0.000000 8 H 1.087739 1.753620 0.000000 9 C 1.551097 2.167476 2.158909 0.000000 10 H 2.164571 2.528288 3.048797 1.084293 0.000000 11 H 2.156996 2.420911 2.506583 1.087533 1.756679 12 C 2.534306 3.457737 2.717079 1.509288 2.140250 13 H 2.868090 3.810366 2.618081 2.196068 3.073449 14 C 3.565206 4.484882 3.894151 2.507756 2.639887 15 H 3.857365 4.647713 4.433952 2.766651 2.452336 16 H 4.445823 5.427274 4.602469 3.488200 3.710447 11 12 13 14 15 11 H 0.000000 12 C 2.132031 0.000000 13 H 2.515256 1.077326 0.000000 14 C 3.210181 1.315731 2.073595 0.000000 15 H 3.531475 2.091535 3.042540 1.074547 0.000000 16 H 4.107966 2.091528 2.417514 1.073486 1.825324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525716 -0.690434 0.183202 2 1 0 -3.130912 0.047228 0.678094 3 1 0 -2.941232 -1.677944 0.115401 4 6 0 -1.345589 -0.399181 -0.319800 5 1 0 -0.766000 -1.162187 -0.807784 6 6 0 -0.702640 0.964643 -0.259756 7 1 0 -1.363876 1.661459 0.244971 8 1 0 -0.537850 1.338537 -1.267836 9 6 0 0.660449 0.923109 0.479272 10 1 0 0.517944 0.493947 1.464769 11 1 0 1.013265 1.944014 0.605769 12 6 0 1.690443 0.130961 -0.288559 13 1 0 1.953381 0.533626 -1.252590 14 6 0 2.262122 -0.975642 0.135425 15 1 0 2.025097 -1.404306 1.091834 16 1 0 2.995769 -1.495113 -0.451331 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9469176 1.9469428 1.6687242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8595721436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000067 -0.000348 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723013. 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(RHF) = -231.692634059 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 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 0.000327730 -0.000155571 -0.001038808 2 1 0.000055057 -0.000076634 0.000056170 3 1 0.000029401 -0.000315486 0.000182552 4 6 -0.000801890 0.001319448 0.000373059 5 1 0.000029649 -0.000343738 -0.000151603 6 6 0.000120621 0.000084849 -0.000651056 7 1 0.000357722 0.000398681 0.000264417 8 1 0.000280449 -0.000323804 -0.000406715 9 6 0.000226547 -0.000990601 0.000306421 10 1 -0.000419625 0.000284947 -0.000046591 11 1 0.000738763 0.000019403 0.000471762 12 6 -0.001916857 0.000201798 -0.000031573 13 1 0.000277867 0.000079219 0.000129484 14 6 0.000444744 -0.000353210 0.000788542 15 1 -0.000033701 0.000044035 0.000044174 16 1 0.000283522 0.000126663 -0.000290236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916857 RMS 0.000505677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535793 RMS 0.000370561 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.57D-04 DEPred=-6.29D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0808D-01 Trust test= 8.86D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.01264 0.01289 Eigenvalues --- 0.02681 0.02681 0.02682 0.02747 0.03948 Eigenvalues --- 0.04107 0.05232 0.05362 0.09024 0.09465 Eigenvalues --- 0.12368 0.12771 0.14532 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16059 0.20615 0.21977 Eigenvalues --- 0.22000 0.23297 0.27591 0.28522 0.30576 Eigenvalues --- 0.37027 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37527 Eigenvalues --- 0.53932 0.60530 RFO step: Lambda=-7.08385626D-05 EMin= 2.36823444D-03 Quartic linear search produced a step of -0.09035. Iteration 1 RMS(Cart)= 0.01911584 RMS(Int)= 0.00010108 Iteration 2 RMS(Cart)= 0.00017830 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03119 -0.00003 -0.00037 0.00053 0.00015 2.03134 R2 2.02864 -0.00001 -0.00007 0.00006 -0.00001 2.02863 R3 2.48593 0.00105 -0.00018 0.00252 0.00234 2.48827 R4 2.03199 -0.00024 -0.00063 0.00047 -0.00017 2.03182 R5 2.85155 -0.00021 0.00140 -0.00279 -0.00139 2.85016 R6 2.05062 -0.00057 -0.00041 -0.00085 -0.00126 2.04937 R7 2.05553 -0.00040 -0.00038 -0.00049 -0.00088 2.05465 R8 2.93115 0.00154 0.00130 0.00251 0.00381 2.93496 R9 2.04902 -0.00042 -0.00049 -0.00032 -0.00081 2.04821 R10 2.05514 -0.00065 -0.00025 -0.00135 -0.00160 2.05354 R11 2.85214 0.00011 0.00148 -0.00189 -0.00041 2.85173 R12 2.03585 -0.00002 -0.00051 0.00078 0.00027 2.03612 R13 2.48637 0.00089 -0.00019 0.00228 0.00208 2.48845 R14 2.03060 -0.00006 -0.00038 0.00047 0.00010 2.03070 R15 2.02859 -0.00002 -0.00005 0.00000 -0.00005 2.02854 A1 2.02913 -0.00004 0.00225 -0.00376 -0.00154 2.02759 A2 2.12847 0.00003 -0.00133 0.00235 0.00100 2.12947 A3 2.12556 0.00001 -0.00092 0.00149 0.00055 2.12612 A4 2.09435 -0.00017 -0.00019 -0.00073 -0.00095 2.09341 A5 2.17381 -0.00007 -0.00181 0.00240 0.00056 2.17437 A6 2.01499 0.00024 0.00199 -0.00179 0.00017 2.01516 A7 1.91691 -0.00039 -0.00291 0.00194 -0.00097 1.91594 A8 1.91595 -0.00042 -0.00019 -0.00124 -0.00143 1.91452 A9 1.94894 0.00084 0.00065 0.00270 0.00334 1.95228 A10 1.87827 0.00000 0.00091 -0.00345 -0.00253 1.87574 A11 1.90824 -0.00017 0.00090 -0.00213 -0.00122 1.90702 A12 1.89403 0.00011 0.00067 0.00195 0.00263 1.89665 A13 1.90513 -0.00019 0.00033 0.00103 0.00135 1.90648 A14 1.89165 0.00025 0.00107 -0.00063 0.00044 1.89210 A15 1.95129 0.00059 0.00066 0.00166 0.00231 1.95361 A16 1.88438 -0.00005 0.00078 -0.00345 -0.00265 1.88173 A17 1.92233 0.00011 -0.00189 0.00638 0.00448 1.92681 A18 1.90760 -0.00073 -0.00092 -0.00529 -0.00620 1.90140 A19 2.01045 0.00031 0.00214 -0.00154 0.00057 2.01102 A20 2.18219 -0.00003 -0.00177 0.00248 0.00069 2.18287 A21 2.09055 -0.00028 -0.00037 -0.00092 -0.00133 2.08922 A22 2.12526 0.00003 -0.00134 0.00236 0.00101 2.12627 A23 2.12681 -0.00001 -0.00087 0.00132 0.00044 2.12725 A24 2.03108 -0.00002 0.00221 -0.00361 -0.00142 2.02967 D1 3.14059 -0.00020 -0.00051 -0.01032 -0.01083 3.12976 D2 0.00854 0.00003 0.00061 0.00424 0.00485 0.01340 D3 -0.00915 0.00020 0.00053 0.00145 0.00198 -0.00717 D4 -3.14119 0.00043 0.00165 0.01601 0.01766 -3.12354 D5 -0.01322 -0.00028 -0.00088 -0.00229 -0.00317 -0.01640 D6 -2.07508 0.00020 -0.00016 0.00151 0.00135 -2.07373 D7 2.10673 -0.00021 -0.00130 -0.00187 -0.00317 2.10356 D8 3.13753 -0.00006 0.00022 0.01167 0.01188 -3.13377 D9 1.07567 0.00042 0.00094 0.01547 0.01640 1.09207 D10 -1.02570 0.00002 -0.00021 0.01209 0.01189 -1.01382 D11 -0.96663 -0.00003 0.00470 0.01374 0.01843 -0.94820 D12 -3.01493 0.00000 0.00295 0.01765 0.02060 -2.99432 D13 1.16460 0.00037 0.00297 0.02361 0.02659 1.19118 D14 1.15834 -0.00008 0.00207 0.01650 0.01856 1.17690 D15 -0.88996 -0.00006 0.00032 0.02041 0.02074 -0.86923 D16 -2.99362 0.00031 0.00034 0.02637 0.02672 -2.96690 D17 -3.08079 -0.00011 0.00407 0.01228 0.01634 -3.06445 D18 1.15409 -0.00009 0.00233 0.01619 0.01851 1.17261 D19 -0.94957 0.00028 0.00234 0.02216 0.02450 -0.92507 D20 1.10154 -0.00015 -0.00124 -0.02203 -0.02327 1.07827 D21 -2.04137 0.00005 -0.00022 -0.00914 -0.00936 -2.05073 D22 -3.06031 0.00008 -0.00169 -0.01516 -0.01684 -3.07714 D23 0.07997 0.00029 -0.00067 -0.00227 -0.00293 0.07704 D24 -0.99279 -0.00036 -0.00238 -0.01879 -0.02118 -1.01397 D25 2.14749 -0.00015 -0.00137 -0.00589 -0.00727 2.14022 D26 -0.00042 -0.00014 -0.00098 -0.00699 -0.00797 -0.00839 D27 -3.13362 -0.00047 -0.00176 -0.01693 -0.01869 3.13088 D28 3.13979 0.00008 0.00007 0.00645 0.00652 -3.13687 D29 0.00660 -0.00026 -0.00071 -0.00349 -0.00420 0.00240 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.053578 0.001800 NO RMS Displacement 0.019118 0.001200 NO Predicted change in Energy=-4.157493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964735 1.440256 -3.316871 2 1 0 -2.617832 0.925353 -3.997926 3 1 0 -0.918116 1.415304 -3.554322 4 6 0 -2.419715 2.062215 -2.249182 5 1 0 -1.735271 2.557649 -1.584259 6 6 0 -3.871594 2.117833 -1.844536 7 1 0 -4.475681 1.585871 -2.571301 8 1 0 -4.209425 3.151228 -1.833009 9 6 0 -4.103572 1.503193 -0.437211 10 1 0 -3.698724 0.498013 -0.415455 11 1 0 -5.174326 1.434153 -0.265137 12 6 0 -3.485277 2.342976 0.653554 13 1 0 -3.878637 3.342120 0.742524 14 6 0 -2.523015 1.946323 1.460256 15 1 0 -2.102834 0.959195 1.398717 16 1 0 -2.113333 2.591308 2.214223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074941 0.000000 3 H 1.073507 1.823697 0.000000 4 C 1.316738 2.095187 2.092053 0.000000 5 H 2.074407 3.044518 2.419472 1.075193 0.000000 6 C 2.502597 2.762430 3.484243 1.508239 2.196601 7 H 2.623343 2.433751 3.694819 2.134867 3.070578 8 H 3.188715 3.489205 4.099886 2.135933 2.556492 9 C 3.587621 3.901283 4.457717 2.535965 2.834862 10 H 3.508954 3.766304 4.292516 2.728580 3.076256 11 H 4.428836 4.552829 5.379072 3.452359 3.850899 12 C 4.346404 4.939472 5.015687 3.104856 2.848932 13 H 4.874299 5.468295 5.562391 3.566078 3.259345 14 C 4.836189 5.553658 5.291851 3.712686 3.203644 15 H 4.742074 5.421266 5.113139 3.824165 3.404160 16 H 5.651549 6.451413 6.007300 4.505086 3.817399 6 7 8 9 10 6 C 0.000000 7 H 1.084478 0.000000 8 H 1.087275 1.751088 0.000000 9 C 1.553112 2.167865 2.162284 0.000000 10 H 2.167019 2.536684 3.051200 1.083864 0.000000 11 H 2.158478 2.414439 2.517459 1.086687 1.753953 12 C 2.537791 3.457426 2.713053 1.509070 2.142949 13 H 2.862133 3.797671 2.603695 2.196365 3.076073 14 C 3.573476 4.494027 3.891192 2.508965 2.645408 15 H 3.871646 4.667351 4.436980 2.769390 2.459832 16 H 4.448504 5.430730 4.592081 3.489291 3.716256 11 12 13 14 15 11 H 0.000000 12 C 2.126697 0.000000 13 H 2.516849 1.077467 0.000000 14 C 3.204489 1.316833 2.073909 0.000000 15 H 3.525345 2.093148 3.043419 1.074598 0.000000 16 H 4.105595 2.092746 2.417833 1.073458 1.824542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542885 -0.681162 0.181436 2 1 0 -3.146307 0.064561 0.666488 3 1 0 -2.960235 -1.668962 0.131563 4 6 0 -1.357287 -0.402378 -0.318998 5 1 0 -0.777011 -1.176729 -0.787721 6 6 0 -0.702561 0.955229 -0.264014 7 1 0 -1.360960 1.660308 0.231433 8 1 0 -0.532641 1.321235 -1.273634 9 6 0 0.657619 0.911323 0.484412 10 1 0 0.511371 0.474462 1.465496 11 1 0 1.006026 1.931244 0.623203 12 6 0 1.699983 0.138100 -0.285586 13 1 0 1.952156 0.543728 -1.251407 14 6 0 2.284671 -0.965651 0.131455 15 1 0 2.055869 -1.402125 1.086390 16 1 0 3.014493 -1.480481 -0.464046 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0375441 1.9214218 1.6552577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5656754303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 0.000003 -0.000407 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722941. 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(RHF) = -231.692648586 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 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 -0.000165656 -0.000125723 0.000473890 2 1 -0.000106493 0.000237005 0.000070215 3 1 -0.000006035 0.000312969 -0.000003400 4 6 0.000372398 -0.000841808 0.000191757 5 1 0.000081499 0.000165593 -0.000239223 6 6 -0.000332033 0.000283064 -0.000471281 7 1 0.000140184 -0.000009975 -0.000021127 8 1 -0.000055955 -0.000066262 0.000115258 9 6 -0.000446901 -0.000261918 0.000322617 10 1 0.000091685 0.000235858 0.000056596 11 1 -0.000124037 -0.000059089 -0.000144208 12 6 0.001038551 0.000154272 -0.000253297 13 1 -0.000024430 -0.000197784 0.000227821 14 6 0.000036656 0.000146349 -0.000425211 15 1 -0.000201396 0.000018059 -0.000059062 16 1 -0.000298037 0.000009390 0.000158654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038551 RMS 0.000287468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734953 RMS 0.000200153 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-05 DEPred=-4.16D-05 R= 3.49D-01 Trust test= 3.49D-01 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00266 0.01264 0.01503 Eigenvalues --- 0.02671 0.02681 0.02682 0.03139 0.04038 Eigenvalues --- 0.04435 0.05302 0.05354 0.09059 0.09516 Eigenvalues --- 0.12634 0.12783 0.14795 0.15966 0.16000 Eigenvalues --- 0.16000 0.16004 0.16018 0.20483 0.21980 Eigenvalues --- 0.22008 0.24203 0.27388 0.28517 0.30612 Eigenvalues --- 0.36907 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37337 0.37444 Eigenvalues --- 0.53949 0.61890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.90605514D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60899 0.39101 Iteration 1 RMS(Cart)= 0.00589525 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00009 -0.00006 -0.00018 -0.00024 2.03110 R2 2.02863 -0.00001 0.00000 -0.00004 -0.00004 2.02860 R3 2.48827 -0.00073 -0.00092 0.00016 -0.00076 2.48752 R4 2.03182 -0.00002 0.00007 -0.00028 -0.00021 2.03161 R5 2.85016 0.00005 0.00054 -0.00012 0.00042 2.85058 R6 2.04937 -0.00006 0.00049 -0.00074 -0.00025 2.04912 R7 2.05465 -0.00004 0.00034 -0.00054 -0.00020 2.05445 R8 2.93496 -0.00013 -0.00149 0.00175 0.00026 2.93521 R9 2.04821 -0.00018 0.00032 -0.00076 -0.00044 2.04776 R10 2.05354 0.00010 0.00063 -0.00059 0.00003 2.05358 R11 2.85173 0.00004 0.00016 0.00032 0.00048 2.85221 R12 2.03612 -0.00016 -0.00010 -0.00027 -0.00037 2.03575 R13 2.48845 -0.00059 -0.00081 0.00020 -0.00062 2.48784 R14 2.03070 -0.00009 -0.00004 -0.00020 -0.00024 2.03045 R15 2.02854 0.00000 0.00002 -0.00003 -0.00001 2.02853 A1 2.02759 0.00024 0.00060 0.00080 0.00140 2.02899 A2 2.12947 -0.00014 -0.00039 -0.00043 -0.00082 2.12865 A3 2.12612 -0.00010 -0.00022 -0.00036 -0.00058 2.12554 A4 2.09341 -0.00008 0.00037 -0.00077 -0.00040 2.09301 A5 2.17437 -0.00015 -0.00022 -0.00060 -0.00082 2.17355 A6 2.01516 0.00024 -0.00007 0.00144 0.00137 2.01653 A7 1.91594 0.00010 0.00038 -0.00105 -0.00067 1.91527 A8 1.91452 0.00023 0.00056 -0.00020 0.00036 1.91488 A9 1.95228 -0.00053 -0.00131 0.00005 -0.00125 1.95103 A10 1.87574 -0.00004 0.00099 -0.00026 0.00072 1.87647 A11 1.90702 0.00024 0.00048 0.00058 0.00106 1.90808 A12 1.89665 0.00002 -0.00103 0.00088 -0.00015 1.89651 A13 1.90648 0.00011 -0.00053 -0.00001 -0.00054 1.90594 A14 1.89210 0.00004 -0.00017 0.00122 0.00104 1.89314 A15 1.95361 -0.00039 -0.00090 0.00002 -0.00089 1.95272 A16 1.88173 -0.00001 0.00104 -0.00035 0.00068 1.88241 A17 1.92681 -0.00007 -0.00175 -0.00015 -0.00190 1.92491 A18 1.90140 0.00034 0.00243 -0.00071 0.00171 1.90311 A19 2.01102 0.00017 -0.00022 0.00140 0.00117 2.01219 A20 2.18287 -0.00008 -0.00027 -0.00038 -0.00064 2.18223 A21 2.08922 -0.00008 0.00052 -0.00099 -0.00047 2.08875 A22 2.12627 -0.00012 -0.00039 -0.00038 -0.00078 2.12549 A23 2.12725 -0.00009 -0.00017 -0.00036 -0.00053 2.12672 A24 2.02967 0.00021 0.00055 0.00075 0.00130 2.03097 D1 3.12976 0.00026 0.00423 0.00343 0.00766 3.13742 D2 0.01340 0.00003 -0.00190 0.00033 -0.00156 0.01184 D3 -0.00717 -0.00011 -0.00077 0.00126 0.00048 -0.00669 D4 -3.12354 -0.00034 -0.00690 -0.00184 -0.00874 -3.13227 D5 -0.01640 0.00016 0.00124 0.00453 0.00577 -0.01063 D6 -2.07373 0.00001 -0.00053 0.00559 0.00507 -2.06866 D7 2.10356 0.00018 0.00124 0.00458 0.00582 2.10939 D8 -3.13377 -0.00006 -0.00465 0.00158 -0.00306 -3.13684 D9 1.09207 -0.00021 -0.00641 0.00265 -0.00377 1.08831 D10 -1.01382 -0.00004 -0.00465 0.00164 -0.00301 -1.01683 D11 -0.94820 0.00008 -0.00721 0.00146 -0.00575 -0.95394 D12 -2.99432 0.00001 -0.00806 0.00120 -0.00685 -3.00118 D13 1.19118 -0.00019 -0.01040 0.00127 -0.00912 1.18206 D14 1.17690 0.00002 -0.00726 0.00058 -0.00668 1.17022 D15 -0.86923 -0.00005 -0.00811 0.00032 -0.00779 -0.87702 D16 -2.96690 -0.00025 -0.01045 0.00039 -0.01006 -2.97696 D17 -3.06445 0.00012 -0.00639 0.00108 -0.00530 -3.06976 D18 1.17261 0.00005 -0.00724 0.00083 -0.00641 1.16619 D19 -0.92507 -0.00015 -0.00958 0.00090 -0.00868 -0.93375 D20 1.07827 0.00020 0.00910 0.00282 0.01192 1.09019 D21 -2.05073 0.00000 0.00366 0.00016 0.00382 -2.04691 D22 -3.07714 0.00002 0.00658 0.00271 0.00929 -3.06785 D23 0.07704 -0.00018 0.00115 0.00005 0.00119 0.07823 D24 -1.01397 0.00017 0.00828 0.00176 0.01004 -1.00393 D25 2.14022 -0.00003 0.00284 -0.00089 0.00194 2.14216 D26 -0.00839 0.00002 0.00312 -0.00076 0.00235 -0.00604 D27 3.13088 0.00037 0.00731 0.00164 0.00895 3.13983 D28 -3.13687 -0.00018 -0.00255 -0.00354 -0.00609 3.14023 D29 0.00240 0.00016 0.00164 -0.00114 0.00051 0.00291 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.016781 0.001800 NO RMS Displacement 0.005899 0.001200 NO Predicted change in Energy=-1.282398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962350 1.439754 -3.311917 2 1 0 -2.614120 0.925373 -3.994435 3 1 0 -0.915746 1.421653 -3.549967 4 6 0 -2.420097 2.060073 -2.244952 5 1 0 -1.737980 2.561146 -1.582050 6 6 0 -3.873679 2.115158 -1.845553 7 1 0 -4.473779 1.579418 -2.572651 8 1 0 -4.213169 3.147937 -1.838418 9 6 0 -4.107822 1.505270 -0.436371 10 1 0 -3.706147 0.499125 -0.412233 11 1 0 -5.178628 1.440787 -0.262748 12 6 0 -3.482378 2.344727 0.650912 13 1 0 -3.876486 3.342812 0.745879 14 6 0 -2.518664 1.945329 1.453986 15 1 0 -2.101670 0.957156 1.389837 16 1 0 -2.109372 2.587274 2.210748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074813 0.000000 3 H 1.073487 1.824369 0.000000 4 C 1.316337 2.094250 2.091343 0.000000 5 H 2.073717 3.043514 2.418101 1.075080 0.000000 6 C 2.501914 2.760394 3.483582 1.508461 2.197624 7 H 2.621698 2.430551 3.693188 2.134485 3.070778 8 H 3.186735 3.484991 4.096640 2.136311 2.556680 9 C 3.588330 3.902211 4.459913 2.535190 2.836125 10 H 3.511949 3.769136 4.299159 2.729348 3.081247 11 H 4.431916 4.557175 5.383153 3.452845 3.851470 12 C 4.339756 4.934338 5.008697 3.097660 2.841809 13 H 4.873527 5.468836 5.559778 3.565328 3.256296 14 C 4.824824 5.543890 5.280448 3.702030 3.194717 15 H 4.728510 5.408697 5.101356 3.811760 3.396641 16 H 5.642539 6.443678 5.997437 4.497527 3.811028 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.087169 1.751361 0.000000 9 C 1.553248 2.168666 2.162218 0.000000 10 H 2.166573 2.534502 3.050783 1.083629 0.000000 11 H 2.159384 2.419025 2.515792 1.086705 1.754216 12 C 2.537353 3.458314 2.715873 1.509322 2.141634 13 H 2.867519 3.805123 2.613413 2.197224 3.075190 14 C 3.570976 4.491121 3.893268 2.508491 2.642800 15 H 3.866360 4.659981 4.436168 2.767691 2.455930 16 H 4.448511 5.430202 4.597396 3.488807 3.713500 11 12 13 14 15 11 H 0.000000 12 C 2.128180 0.000000 13 H 2.516069 1.077271 0.000000 14 C 3.205799 1.316507 2.073175 0.000000 15 H 3.525990 2.092300 3.042369 1.074470 0.000000 16 H 4.105234 2.092143 2.416479 1.073453 1.825168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538684 -0.683249 0.181495 2 1 0 -3.143686 0.061918 0.665150 3 1 0 -2.956217 -1.670606 0.125209 4 6 0 -1.353209 -0.402316 -0.316971 5 1 0 -0.774012 -1.174280 -0.790679 6 6 0 -0.703014 0.957730 -0.262436 7 1 0 -1.362780 1.659312 0.235863 8 1 0 -0.536695 1.325461 -1.271915 9 6 0 0.659539 0.915856 0.482063 10 1 0 0.515603 0.482303 1.464695 11 1 0 1.010155 1.935693 0.615962 12 6 0 1.697273 0.135443 -0.287429 13 1 0 1.955819 0.540035 -1.251780 14 6 0 2.277419 -0.969092 0.132837 15 1 0 2.046042 -1.401349 1.088924 16 1 0 3.009824 -1.484714 -0.458788 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0126858 1.9286238 1.6587141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6435444307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000428 -0.000015 0.000194 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692660928 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0018 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 -0.000018656 0.000065474 -0.000015626 2 1 -0.000002879 -0.000042167 0.000039809 3 1 0.000001534 0.000003023 0.000023003 4 6 0.000005325 0.000036114 -0.000026185 5 1 0.000026416 -0.000056271 0.000024248 6 6 -0.000006458 -0.000010652 -0.000054061 7 1 -0.000010541 -0.000034092 0.000007429 8 1 -0.000004303 0.000001170 0.000055609 9 6 -0.000020989 0.000020271 0.000057251 10 1 0.000042010 0.000016390 -0.000021149 11 1 -0.000021696 0.000017485 -0.000042058 12 6 -0.000006198 -0.000041964 0.000033518 13 1 0.000052906 0.000010771 -0.000032698 14 6 -0.000063288 -0.000020843 0.000013980 15 1 0.000029400 0.000015899 -0.000044929 16 1 -0.000002581 0.000019394 -0.000018141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065474 RMS 0.000031400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065325 RMS 0.000027552 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.23D-05 DEPred=-1.28D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.4853D-01 1.0711D-01 Trust test= 9.62D-01 RLast= 3.57D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00260 0.01262 0.01616 Eigenvalues --- 0.02681 0.02681 0.02734 0.03469 0.04056 Eigenvalues --- 0.04445 0.05260 0.05357 0.09049 0.09583 Eigenvalues --- 0.12577 0.12778 0.14713 0.15839 0.16000 Eigenvalues --- 0.16000 0.16004 0.16030 0.20656 0.21978 Eigenvalues --- 0.22012 0.23725 0.27468 0.28531 0.30846 Eigenvalues --- 0.36815 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37323 0.37428 Eigenvalues --- 0.53950 0.61403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.85329006D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76720 0.13397 0.09883 Iteration 1 RMS(Cart)= 0.00195186 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00000 0.00004 -0.00006 -0.00002 2.03108 R2 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02859 R3 2.48752 -0.00006 -0.00006 -0.00007 -0.00013 2.48739 R4 2.03161 0.00001 0.00007 -0.00007 -0.00001 2.03160 R5 2.85058 0.00000 0.00004 -0.00001 0.00003 2.85061 R6 2.04912 0.00002 0.00018 -0.00016 0.00002 2.04914 R7 2.05445 0.00000 0.00013 -0.00014 0.00000 2.05445 R8 2.93521 -0.00007 -0.00044 0.00030 -0.00014 2.93508 R9 2.04776 0.00000 0.00018 -0.00021 -0.00002 2.04774 R10 2.05358 0.00001 0.00015 -0.00012 0.00003 2.05360 R11 2.85221 -0.00004 -0.00007 0.00000 -0.00007 2.85213 R12 2.03575 -0.00001 0.00006 -0.00011 -0.00005 2.03570 R13 2.48784 -0.00006 -0.00006 -0.00006 -0.00013 2.48771 R14 2.03045 0.00000 0.00005 -0.00006 -0.00002 2.03044 R15 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 A1 2.02899 0.00002 -0.00017 0.00037 0.00020 2.02919 A2 2.12865 0.00000 0.00009 -0.00016 -0.00007 2.12858 A3 2.12554 -0.00002 0.00008 -0.00020 -0.00012 2.12542 A4 2.09301 -0.00002 0.00019 -0.00032 -0.00013 2.09288 A5 2.17355 -0.00001 0.00014 -0.00021 -0.00007 2.17348 A6 2.01653 0.00002 -0.00034 0.00052 0.00019 2.01671 A7 1.91527 0.00003 0.00025 -0.00009 0.00016 1.91543 A8 1.91488 0.00004 0.00006 0.00007 0.00012 1.91501 A9 1.95103 -0.00005 -0.00004 -0.00026 -0.00030 1.95073 A10 1.87647 0.00001 0.00008 0.00025 0.00033 1.87680 A11 1.90808 0.00001 -0.00013 0.00018 0.00005 1.90813 A12 1.89651 -0.00003 -0.00023 -0.00012 -0.00034 1.89617 A13 1.90594 -0.00001 -0.00001 -0.00027 -0.00028 1.90567 A14 1.89314 -0.00002 -0.00029 0.00027 -0.00002 1.89312 A15 1.95272 -0.00005 -0.00002 -0.00026 -0.00028 1.95244 A16 1.88241 0.00002 0.00010 0.00026 0.00036 1.88278 A17 1.92491 0.00001 0.00000 -0.00024 -0.00024 1.92467 A18 1.90311 0.00005 0.00021 0.00027 0.00048 1.90359 A19 2.01219 0.00002 -0.00033 0.00047 0.00014 2.01234 A20 2.18223 -0.00001 0.00008 -0.00017 -0.00008 2.18215 A21 2.08875 -0.00001 0.00024 -0.00031 -0.00007 2.08869 A22 2.12549 0.00000 0.00008 -0.00014 -0.00006 2.12543 A23 2.12672 -0.00002 0.00008 -0.00021 -0.00013 2.12659 A24 2.03097 0.00002 -0.00016 0.00035 0.00019 2.03116 D1 3.13742 -0.00006 -0.00071 -0.00122 -0.00193 3.13549 D2 0.01184 -0.00003 -0.00012 -0.00048 -0.00060 0.01124 D3 -0.00669 -0.00001 -0.00031 -0.00027 -0.00058 -0.00727 D4 -3.13227 0.00002 0.00029 0.00047 0.00076 -3.13152 D5 -0.01063 0.00001 -0.00103 0.00116 0.00013 -0.01049 D6 -2.06866 -0.00005 -0.00131 0.00088 -0.00044 -2.06910 D7 2.10939 0.00000 -0.00104 0.00115 0.00011 2.10949 D8 -3.13684 0.00004 -0.00046 0.00188 0.00142 -3.13542 D9 1.08831 -0.00002 -0.00074 0.00159 0.00085 1.08916 D10 -1.01683 0.00003 -0.00047 0.00186 0.00139 -1.01544 D11 -0.95394 0.00001 -0.00048 -0.00057 -0.00105 -0.95499 D12 -3.00118 0.00000 -0.00044 -0.00088 -0.00132 -3.00250 D13 1.18206 -0.00002 -0.00050 -0.00123 -0.00173 1.18033 D14 1.17022 0.00001 -0.00028 -0.00074 -0.00101 1.16920 D15 -0.87702 0.00000 -0.00024 -0.00105 -0.00128 -0.87830 D16 -2.97696 -0.00002 -0.00030 -0.00140 -0.00170 -2.97866 D17 -3.06976 0.00001 -0.00038 -0.00041 -0.00079 -3.07054 D18 1.16619 0.00001 -0.00034 -0.00072 -0.00106 1.16514 D19 -0.93375 -0.00002 -0.00040 -0.00107 -0.00147 -0.93522 D20 1.09019 -0.00001 -0.00048 0.00083 0.00035 1.09054 D21 -2.04691 0.00002 0.00004 0.00198 0.00202 -2.04489 D22 -3.06785 -0.00005 -0.00050 0.00014 -0.00036 -3.06822 D23 0.07823 -0.00001 0.00001 0.00129 0.00130 0.07954 D24 -1.00393 0.00001 -0.00024 0.00047 0.00023 -1.00370 D25 2.14216 0.00004 0.00027 0.00163 0.00190 2.14406 D26 -0.00604 0.00003 0.00024 0.00016 0.00040 -0.00564 D27 3.13983 -0.00003 -0.00024 -0.00086 -0.00110 3.13873 D28 3.14023 0.00006 0.00077 0.00136 0.00213 -3.14083 D29 0.00291 0.00000 0.00030 0.00034 0.00064 0.00355 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006829 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-4.467892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961757 1.440208 -3.310141 2 1 0 -2.612780 0.925004 -3.992733 3 1 0 -0.914863 1.421962 -3.546877 4 6 0 -2.420571 2.060529 -2.243719 5 1 0 -1.738950 2.560917 -1.579796 6 6 0 -3.874533 2.115065 -1.845573 7 1 0 -4.473909 1.578845 -2.572931 8 1 0 -4.214478 3.147691 -1.838461 9 6 0 -4.109133 1.505420 -0.436443 10 1 0 -3.707752 0.499169 -0.412432 11 1 0 -5.180008 1.441610 -0.262903 12 6 0 -3.482632 2.344494 0.650474 13 1 0 -3.875882 3.342871 0.745647 14 6 0 -2.517680 1.944997 1.451900 15 1 0 -2.100143 0.957163 1.386223 16 1 0 -2.107019 2.587044 2.207829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073482 1.824467 0.000000 4 C 1.316270 2.094138 2.091207 0.000000 5 H 2.073578 3.043363 2.417798 1.075076 0.000000 6 C 2.501820 2.760174 3.483457 1.508475 2.197757 7 H 2.621757 2.430462 3.693237 2.134619 3.070959 8 H 3.186863 3.485207 4.096864 2.136412 2.557236 9 C 3.587983 3.901686 4.459274 2.534883 2.835331 10 H 3.511520 3.768137 4.298433 2.729156 3.080540 11 H 4.432021 4.557321 5.382968 3.452707 3.850707 12 C 4.337887 4.932643 5.006222 3.095959 2.839256 13 H 4.871696 5.467518 5.557274 3.563515 3.253555 14 C 4.820881 5.540168 5.275449 3.698699 3.190134 15 H 4.723169 5.403425 5.094743 3.807436 3.391130 16 H 5.637760 6.439344 5.991269 4.493530 3.805557 6 7 8 9 10 6 C 0.000000 7 H 1.084359 0.000000 8 H 1.087166 1.751580 0.000000 9 C 1.553175 2.168648 2.161899 0.000000 10 H 2.166294 2.533861 3.050410 1.083616 0.000000 11 H 2.159318 2.419430 2.515024 1.086721 1.754450 12 C 2.537021 3.458206 2.715791 1.509283 2.141419 13 H 2.867391 3.805573 2.613495 2.197264 3.075070 14 C 3.569776 4.490007 3.892566 2.508344 2.642428 15 H 3.864415 4.657913 4.434796 2.767442 2.455469 16 H 4.447127 5.429025 4.596539 3.488631 3.713131 11 12 13 14 15 11 H 0.000000 12 C 2.128507 0.000000 13 H 2.516487 1.077246 0.000000 14 C 3.206546 1.316440 2.073055 0.000000 15 H 3.527021 2.092197 3.042234 1.074461 0.000000 16 H 4.106069 2.092008 2.416222 1.073451 1.825266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537181 -0.683847 0.181293 2 1 0 -3.142344 0.060717 0.665649 3 1 0 -2.953649 -1.671668 0.125359 4 6 0 -1.352010 -0.402007 -0.317207 5 1 0 -0.771919 -1.173830 -0.790041 6 6 0 -0.702814 0.958520 -0.262364 7 1 0 -1.362893 1.659576 0.236285 8 1 0 -0.536401 1.326566 -1.271710 9 6 0 0.659789 0.916974 0.481906 10 1 0 0.515707 0.483854 1.464694 11 1 0 1.010564 1.936875 0.615024 12 6 0 1.696814 0.135330 -0.287216 13 1 0 1.955498 0.538910 -1.251926 14 6 0 2.274947 -0.970181 0.133048 15 1 0 2.041949 -1.402551 1.088681 16 1 0 3.006221 -1.487174 -0.458773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0037295 1.9312312 1.6600934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6752319706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000027 0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661159 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0018 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 0.000017626 -0.000041110 -0.000024181 2 1 0.000002587 0.000008128 -0.000015281 3 1 -0.000001183 0.000005418 -0.000007498 4 6 -0.000021798 -0.000007394 0.000037887 5 1 -0.000009164 0.000015372 -0.000011066 6 6 0.000028933 0.000046679 -0.000018327 7 1 -0.000002999 -0.000003735 0.000006553 8 1 -0.000006077 0.000003666 0.000001018 9 6 -0.000002212 -0.000020250 0.000050609 10 1 0.000000003 -0.000013440 -0.000001796 11 1 0.000010352 0.000003463 -0.000011424 12 6 -0.000027106 0.000021102 -0.000053011 13 1 -0.000020346 -0.000000128 0.000015265 14 6 0.000046030 -0.000002568 0.000005882 15 1 -0.000012195 -0.000011685 0.000021287 16 1 -0.000002450 -0.000003518 0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053011 RMS 0.000020329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057669 RMS 0.000014264 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.31D-07 DEPred=-4.47D-07 R= 5.17D-01 Trust test= 5.17D-01 RLast= 6.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00302 0.01264 0.01676 Eigenvalues --- 0.02660 0.02681 0.02834 0.03952 0.04424 Eigenvalues --- 0.04552 0.05338 0.05384 0.09042 0.09244 Eigenvalues --- 0.12490 0.12771 0.14822 0.15734 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.20606 0.21980 Eigenvalues --- 0.22013 0.23976 0.27335 0.28503 0.31672 Eigenvalues --- 0.36748 0.37176 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37412 0.37497 Eigenvalues --- 0.53954 0.63181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.31233718D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66880 0.29786 0.02241 0.01093 Iteration 1 RMS(Cart)= 0.00098811 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48739 0.00006 0.00004 0.00002 0.00006 2.48745 R4 2.03160 -0.00001 0.00001 -0.00001 0.00000 2.03160 R5 2.85061 -0.00001 -0.00001 -0.00002 -0.00002 2.85058 R6 2.04914 0.00000 0.00001 -0.00001 0.00001 2.04915 R7 2.05445 0.00001 0.00002 0.00000 0.00001 2.05446 R8 2.93508 0.00004 0.00000 0.00007 0.00006 2.93514 R9 2.04774 0.00001 0.00003 -0.00001 0.00003 2.04776 R10 2.05360 -0.00001 0.00001 -0.00002 -0.00002 2.05359 R11 2.85213 -0.00001 0.00001 -0.00006 -0.00005 2.85209 R12 2.03570 0.00001 0.00003 -0.00001 0.00002 2.03572 R13 2.48771 0.00005 0.00004 0.00001 0.00005 2.48776 R14 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02919 -0.00001 -0.00010 0.00006 -0.00004 2.02915 A2 2.12858 0.00001 0.00004 0.00001 0.00005 2.12862 A3 2.12542 0.00000 0.00005 -0.00006 -0.00001 2.12541 A4 2.09288 0.00000 0.00007 -0.00007 0.00000 2.09288 A5 2.17348 0.00001 0.00005 -0.00001 0.00004 2.17351 A6 2.01671 -0.00001 -0.00011 0.00008 -0.00003 2.01668 A7 1.91543 -0.00001 -0.00002 -0.00002 -0.00004 1.91539 A8 1.91501 0.00000 -0.00004 0.00014 0.00011 1.91512 A9 1.95073 0.00004 0.00010 -0.00002 0.00008 1.95081 A10 1.87680 0.00001 -0.00011 0.00011 0.00001 1.87680 A11 1.90813 -0.00002 -0.00004 -0.00011 -0.00014 1.90799 A12 1.89617 -0.00001 0.00009 -0.00010 -0.00001 1.89615 A13 1.90567 0.00000 0.00010 -0.00006 0.00004 1.90570 A14 1.89312 -0.00002 -0.00003 -0.00013 -0.00016 1.89296 A15 1.95244 0.00001 0.00010 -0.00009 0.00001 1.95245 A16 1.88278 0.00000 -0.00011 0.00013 0.00002 1.88280 A17 1.92467 0.00000 0.00009 0.00002 0.00012 1.92479 A18 1.90359 0.00000 -0.00015 0.00013 -0.00002 1.90357 A19 2.01234 0.00000 -0.00009 0.00007 -0.00002 2.01232 A20 2.18215 0.00000 0.00004 -0.00002 0.00002 2.18217 A21 2.08869 0.00000 0.00005 -0.00005 0.00000 2.08869 A22 2.12543 0.00001 0.00003 0.00000 0.00004 2.12547 A23 2.12659 0.00000 0.00005 -0.00006 -0.00001 2.12658 A24 2.03116 -0.00001 -0.00009 0.00006 -0.00003 2.03113 D1 3.13549 0.00002 0.00050 -0.00016 0.00034 3.13583 D2 0.01124 0.00001 0.00020 -0.00022 -0.00003 0.01121 D3 -0.00727 0.00000 0.00015 -0.00014 0.00002 -0.00725 D4 -3.13152 -0.00001 -0.00015 -0.00020 -0.00035 -3.13187 D5 -0.01049 0.00001 -0.00020 0.00003 -0.00017 -0.01066 D6 -2.06910 0.00001 -0.00004 -0.00018 -0.00022 -2.06932 D7 2.10949 0.00000 -0.00019 -0.00013 -0.00032 2.10917 D8 -3.13542 0.00000 -0.00050 -0.00003 -0.00052 -3.13595 D9 1.08916 0.00000 -0.00033 -0.00024 -0.00057 1.08859 D10 -1.01544 -0.00001 -0.00049 -0.00019 -0.00068 -1.01612 D11 -0.95499 0.00000 0.00034 0.00075 0.00109 -0.95391 D12 -3.00250 0.00001 0.00044 0.00070 0.00114 -3.00136 D13 1.18033 0.00002 0.00059 0.00068 0.00127 1.18159 D14 1.16920 0.00000 0.00036 0.00064 0.00099 1.17020 D15 -0.87830 0.00000 0.00046 0.00058 0.00104 -0.87726 D16 -2.97866 0.00001 0.00061 0.00056 0.00117 -2.97749 D17 -3.07054 -0.00001 0.00026 0.00065 0.00091 -3.06963 D18 1.16514 0.00000 0.00036 0.00060 0.00096 1.16610 D19 -0.93522 0.00000 0.00051 0.00058 0.00109 -0.93413 D20 1.09054 -0.00001 -0.00026 -0.00021 -0.00047 1.09007 D21 -2.04489 -0.00002 -0.00069 -0.00023 -0.00092 -2.04581 D22 -3.06822 0.00001 -0.00001 -0.00033 -0.00034 -3.06855 D23 0.07954 -0.00001 -0.00044 -0.00035 -0.00079 0.07875 D24 -1.00370 0.00001 -0.00018 -0.00008 -0.00026 -1.00395 D25 2.14406 0.00000 -0.00061 -0.00010 -0.00071 2.14335 D26 -0.00564 -0.00002 -0.00012 -0.00005 -0.00017 -0.00581 D27 3.13873 0.00001 0.00027 0.00005 0.00032 3.13905 D28 -3.14083 -0.00003 -0.00057 -0.00006 -0.00064 -3.14146 D29 0.00355 0.00000 -0.00018 0.00003 -0.00015 0.00340 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002922 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-6.918526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962145 1.439930 -3.310966 2 1 0 -2.613580 0.924956 -3.993346 3 1 0 -0.915387 1.421642 -3.548304 4 6 0 -2.420326 2.060328 -2.244274 5 1 0 -1.738303 2.560730 -1.580779 6 6 0 -3.874079 2.115330 -1.845477 7 1 0 -4.473950 1.579505 -2.572724 8 1 0 -4.213716 3.148062 -1.837888 9 6 0 -4.108456 1.505248 -0.436463 10 1 0 -3.706555 0.499187 -0.412601 11 1 0 -5.179332 1.440865 -0.263189 12 6 0 -3.482691 2.344530 0.650684 13 1 0 -3.876340 3.342775 0.745684 14 6 0 -2.518233 1.945220 1.452842 15 1 0 -2.100700 0.957338 1.387770 16 1 0 -2.108295 2.587344 2.209097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074807 0.000000 3 H 1.073482 1.824450 0.000000 4 C 1.316304 2.094199 2.091233 0.000000 5 H 2.073607 3.043410 2.417823 1.075074 0.000000 6 C 2.501863 2.760288 3.483487 1.508463 2.197723 7 H 2.621765 2.430551 3.693244 2.134582 3.070916 8 H 3.187044 3.485489 4.096953 2.136484 2.557096 9 C 3.587993 3.901643 4.459399 2.534971 2.835688 10 H 3.511195 3.767972 4.298160 2.728841 3.080360 11 H 4.431618 4.556678 5.382710 3.452614 3.851080 12 C 4.338783 4.933312 5.007422 3.096801 2.840609 13 H 4.872512 5.467981 5.558446 3.564337 3.255031 14 C 4.822698 5.541750 5.277756 3.700203 3.192177 15 H 4.725485 5.405599 5.097585 3.809264 3.393299 16 H 5.639948 6.441207 5.994127 4.495289 3.807986 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087173 1.751592 0.000000 9 C 1.553208 2.168573 2.161923 0.000000 10 H 2.166361 2.534189 3.050443 1.083630 0.000000 11 H 2.159219 2.418829 2.515276 1.086712 1.754467 12 C 2.537034 3.458065 2.715337 1.509259 2.141491 13 H 2.867183 3.805008 2.612773 2.197237 3.075133 14 C 3.570177 4.490407 3.892351 2.508357 2.642536 15 H 3.865192 4.658854 4.434973 2.767511 2.455607 16 H 4.447512 5.429353 4.596226 3.488634 3.713238 11 12 13 14 15 11 H 0.000000 12 C 2.128465 0.000000 13 H 2.516520 1.077255 0.000000 14 C 3.206334 1.316467 2.073087 0.000000 15 H 3.526675 2.092247 3.042283 1.074467 0.000000 16 H 4.105835 2.092027 2.416245 1.073450 1.825256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537892 -0.683448 0.181368 2 1 0 -3.142806 0.061408 0.665596 3 1 0 -2.954873 -1.671046 0.125315 4 6 0 -1.352562 -0.402159 -0.317156 5 1 0 -0.772903 -1.174220 -0.790128 6 6 0 -0.702795 0.958092 -0.262570 7 1 0 -1.362691 1.659540 0.235776 8 1 0 -0.535953 1.325868 -1.271952 9 6 0 0.659597 0.916330 0.482143 10 1 0 0.515295 0.482621 1.464654 11 1 0 1.009996 1.936264 0.615923 12 6 0 1.697058 0.135512 -0.287182 13 1 0 1.955632 0.539626 -1.251708 14 6 0 2.276063 -0.969649 0.132887 15 1 0 2.043651 -1.402238 1.088570 16 1 0 3.007833 -1.485886 -0.458981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083345 1.9300573 1.6595287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6635055321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000000 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0018 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 0.000001097 -0.000005510 -0.000002390 2 1 0.000000115 0.000004996 -0.000003379 3 1 0.000000687 -0.000004168 0.000002351 4 6 -0.000011972 0.000011168 0.000002993 5 1 0.000000951 0.000004084 0.000000922 6 6 0.000009043 -0.000000933 -0.000018788 7 1 -0.000000015 0.000002441 -0.000001934 8 1 0.000004133 -0.000003141 -0.000003738 9 6 -0.000002695 -0.000003418 0.000022259 10 1 -0.000003434 -0.000000197 0.000000855 11 1 0.000003254 -0.000000379 0.000002218 12 6 -0.000007488 -0.000004565 -0.000008149 13 1 -0.000001416 0.000000676 0.000000902 14 6 0.000005644 -0.000001789 0.000006112 15 1 -0.000000459 0.000000181 0.000001348 16 1 0.000002555 0.000000553 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022259 RMS 0.000005866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025857 RMS 0.000004171 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.12D-08 DEPred=-6.92D-08 R= 8.84D-01 Trust test= 8.84D-01 RLast= 3.87D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00235 0.00238 0.00360 0.01263 0.01690 Eigenvalues --- 0.02681 0.02745 0.02820 0.03918 0.04423 Eigenvalues --- 0.04750 0.05343 0.05391 0.09016 0.09476 Eigenvalues --- 0.12621 0.12755 0.14789 0.15655 0.15994 Eigenvalues --- 0.16001 0.16005 0.16016 0.20479 0.21890 Eigenvalues --- 0.22020 0.24252 0.26914 0.28523 0.30989 Eigenvalues --- 0.36821 0.37174 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37249 0.37386 0.37511 Eigenvalues --- 0.53988 0.61818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.84289158D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71175 0.20313 0.08753 0.00039 -0.00280 Iteration 1 RMS(Cart)= 0.00017631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R4 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R5 2.85058 -0.00001 0.00000 -0.00003 -0.00003 2.85055 R6 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R7 2.05446 0.00000 -0.00001 0.00000 -0.00001 2.05445 R8 2.93514 0.00003 0.00000 0.00007 0.00007 2.93521 R9 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R10 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R11 2.85209 0.00000 0.00002 -0.00004 -0.00002 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48776 0.00001 0.00000 0.00001 0.00002 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02915 0.00000 -0.00001 0.00000 -0.00001 2.02915 A2 2.12862 0.00000 -0.00001 0.00001 0.00001 2.12863 A3 2.12541 0.00000 0.00001 -0.00001 0.00000 2.12541 A4 2.09288 0.00000 0.00001 -0.00001 0.00000 2.09288 A5 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A6 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A7 1.91539 0.00000 -0.00001 0.00003 0.00002 1.91541 A8 1.91512 0.00000 -0.00004 0.00000 -0.00004 1.91507 A9 1.95081 0.00000 0.00001 0.00000 0.00001 1.95082 A10 1.87680 0.00000 -0.00004 0.00002 -0.00001 1.87679 A11 1.90799 0.00000 0.00004 -0.00001 0.00002 1.90801 A12 1.89615 0.00000 0.00004 -0.00004 0.00000 1.89616 A13 1.90570 0.00000 0.00002 -0.00001 0.00001 1.90571 A14 1.89296 0.00000 0.00005 -0.00005 0.00001 1.89296 A15 1.95245 0.00000 0.00003 -0.00003 -0.00001 1.95245 A16 1.88280 0.00000 -0.00004 0.00003 -0.00001 1.88278 A17 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A18 1.90357 0.00000 -0.00005 0.00005 0.00000 1.90357 A19 2.01232 0.00000 0.00000 0.00000 -0.00001 2.01231 A20 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A21 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A22 2.12547 0.00000 0.00000 0.00001 0.00001 2.12547 A23 2.12658 0.00000 0.00001 -0.00001 0.00000 2.12658 A24 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 D1 3.13583 0.00000 0.00005 0.00007 0.00012 3.13595 D2 0.01121 0.00001 0.00007 0.00011 0.00018 0.01139 D3 -0.00725 0.00000 0.00005 0.00002 0.00007 -0.00718 D4 -3.13187 0.00000 0.00007 0.00006 0.00013 -3.13174 D5 -0.01066 0.00000 0.00004 -0.00003 0.00001 -0.01065 D6 -2.06932 0.00000 0.00012 -0.00008 0.00004 -2.06928 D7 2.10917 0.00000 0.00009 -0.00003 0.00006 2.10922 D8 -3.13595 0.00000 0.00006 0.00001 0.00006 -3.13588 D9 1.08859 0.00000 0.00013 -0.00004 0.00009 1.08868 D10 -1.01612 0.00000 0.00010 0.00001 0.00011 -1.01601 D11 -0.95391 0.00000 -0.00019 -0.00009 -0.00028 -0.95419 D12 -3.00136 0.00000 -0.00017 -0.00010 -0.00027 -3.00163 D13 1.18159 0.00000 -0.00016 -0.00011 -0.00027 1.18132 D14 1.17020 0.00000 -0.00016 -0.00007 -0.00024 1.16996 D15 -0.87726 0.00000 -0.00015 -0.00008 -0.00023 -0.87749 D16 -2.97749 0.00000 -0.00014 -0.00009 -0.00023 -2.97772 D17 -3.06963 0.00000 -0.00016 -0.00007 -0.00024 -3.06987 D18 1.16610 0.00000 -0.00015 -0.00008 -0.00023 1.16587 D19 -0.93413 0.00000 -0.00014 -0.00009 -0.00023 -0.93436 D20 1.09007 0.00000 0.00007 -0.00001 0.00006 1.09013 D21 -2.04581 0.00000 0.00008 0.00000 0.00008 -2.04573 D22 -3.06855 0.00000 0.00010 -0.00004 0.00007 -3.06849 D23 0.07875 0.00000 0.00011 -0.00002 0.00009 0.07883 D24 -1.00395 0.00000 0.00002 0.00003 0.00005 -1.00390 D25 2.14335 0.00000 0.00003 0.00005 0.00007 2.14342 D26 -0.00581 0.00000 0.00000 -0.00007 -0.00007 -0.00588 D27 3.13905 0.00000 -0.00003 -0.00005 -0.00007 3.13898 D28 -3.14146 0.00000 0.00001 -0.00005 -0.00005 -3.14151 D29 0.00340 0.00000 -0.00002 -0.00003 -0.00005 0.00334 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-5.163187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2619 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9612 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7768 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9131 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5331 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5472 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7437 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.728 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7732 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5329 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3195 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6415 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1888 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4584 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8763 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2823 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0667 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2974 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0289 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.673 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7803 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8441 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3753 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6697 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6423 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4156 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.443 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.6109 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5631 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6765 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3713 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2192 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6548 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.9653 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7003 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0473 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2633 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5976 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8769 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8126 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5218 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4565 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2164 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8152 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.5119 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5222 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8049 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.333 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8543 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9927 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962145 1.439930 -3.310966 2 1 0 -2.613580 0.924956 -3.993346 3 1 0 -0.915387 1.421642 -3.548304 4 6 0 -2.420326 2.060328 -2.244274 5 1 0 -1.738303 2.560730 -1.580779 6 6 0 -3.874079 2.115330 -1.845477 7 1 0 -4.473950 1.579505 -2.572724 8 1 0 -4.213716 3.148062 -1.837888 9 6 0 -4.108456 1.505248 -0.436463 10 1 0 -3.706555 0.499187 -0.412601 11 1 0 -5.179332 1.440865 -0.263189 12 6 0 -3.482691 2.344530 0.650684 13 1 0 -3.876340 3.342775 0.745684 14 6 0 -2.518233 1.945220 1.452842 15 1 0 -2.100700 0.957338 1.387770 16 1 0 -2.108295 2.587344 2.209097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074807 0.000000 3 H 1.073482 1.824450 0.000000 4 C 1.316304 2.094199 2.091233 0.000000 5 H 2.073607 3.043410 2.417823 1.075074 0.000000 6 C 2.501863 2.760288 3.483487 1.508463 2.197723 7 H 2.621765 2.430551 3.693244 2.134582 3.070916 8 H 3.187044 3.485489 4.096953 2.136484 2.557096 9 C 3.587993 3.901643 4.459399 2.534971 2.835688 10 H 3.511195 3.767972 4.298160 2.728841 3.080360 11 H 4.431618 4.556678 5.382710 3.452614 3.851080 12 C 4.338783 4.933312 5.007422 3.096801 2.840609 13 H 4.872512 5.467981 5.558446 3.564337 3.255031 14 C 4.822698 5.541750 5.277756 3.700203 3.192177 15 H 4.725485 5.405599 5.097585 3.809264 3.393299 16 H 5.639948 6.441207 5.994127 4.495289 3.807986 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087173 1.751592 0.000000 9 C 1.553208 2.168573 2.161923 0.000000 10 H 2.166361 2.534189 3.050443 1.083630 0.000000 11 H 2.159219 2.418829 2.515276 1.086712 1.754467 12 C 2.537034 3.458065 2.715337 1.509259 2.141491 13 H 2.867183 3.805008 2.612773 2.197237 3.075133 14 C 3.570177 4.490407 3.892351 2.508357 2.642536 15 H 3.865192 4.658854 4.434973 2.767511 2.455607 16 H 4.447512 5.429353 4.596226 3.488634 3.713238 11 12 13 14 15 11 H 0.000000 12 C 2.128465 0.000000 13 H 2.516520 1.077255 0.000000 14 C 3.206334 1.316467 2.073087 0.000000 15 H 3.526675 2.092247 3.042283 1.074467 0.000000 16 H 4.105835 2.092027 2.416245 1.073450 1.825256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537892 -0.683448 0.181368 2 1 0 -3.142806 0.061408 0.665596 3 1 0 -2.954873 -1.671046 0.125315 4 6 0 -1.352562 -0.402159 -0.317156 5 1 0 -0.772903 -1.174220 -0.790128 6 6 0 -0.702795 0.958092 -0.262570 7 1 0 -1.362691 1.659540 0.235776 8 1 0 -0.535953 1.325868 -1.271952 9 6 0 0.659597 0.916330 0.482143 10 1 0 0.515295 0.482621 1.464654 11 1 0 1.009996 1.936264 0.615923 12 6 0 1.697058 0.135512 -0.287182 13 1 0 1.955632 0.539626 -1.251708 14 6 0 2.276063 -0.969649 0.132887 15 1 0 2.043651 -1.402238 1.088570 16 1 0 3.007833 -1.485886 -0.458981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083345 1.9300573 1.6595287 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59659 1.63877 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195733 0.399797 0.396779 0.544567 -0.038970 -0.080359 2 H 0.399797 0.472544 -0.021971 -0.054820 0.002189 -0.001840 3 H 0.396779 -0.021971 0.467842 -0.051774 -0.001941 0.002671 4 C 0.544567 -0.054820 -0.051774 5.290703 0.394987 0.265664 5 H -0.038970 0.002189 -0.001941 0.394987 0.441880 -0.039530 6 C -0.080359 -0.001840 0.002671 0.265664 -0.039530 5.462641 7 H 0.001974 0.002396 0.000058 -0.050610 0.002173 0.393967 8 H 0.000664 0.000083 -0.000066 -0.048364 -0.000048 0.383749 9 C 0.000540 0.000013 -0.000070 -0.090475 -0.001726 0.248833 10 H 0.000863 0.000046 -0.000011 -0.000315 0.000339 -0.041347 11 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044841 12 C 0.000198 -0.000001 0.000001 -0.000163 0.004259 -0.091482 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000037 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000616 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.001974 0.000664 0.000540 0.000863 -0.000026 0.000198 2 H 0.002396 0.000083 0.000013 0.000046 -0.000001 -0.000001 3 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000001 4 C -0.050610 -0.048364 -0.090475 -0.000315 0.004086 -0.000163 5 H 0.002173 -0.000048 -0.001726 0.000339 0.000020 0.004259 6 C 0.393967 0.383749 0.248833 -0.041347 -0.044841 -0.091482 7 H 0.491674 -0.023283 -0.037514 -0.000744 -0.002194 0.003526 8 H -0.023283 0.514252 -0.048721 0.003158 -0.000457 -0.001456 9 C -0.037514 -0.048721 5.455988 0.388732 0.386854 0.270164 10 H -0.000744 0.003158 0.388732 0.489416 -0.021918 -0.048854 11 H -0.002194 -0.000457 0.386854 -0.021918 0.503824 -0.048691 12 C 0.003526 -0.001456 0.270164 -0.048854 -0.048691 5.288889 13 H -0.000037 0.001979 -0.040630 0.002209 -0.000654 0.397755 14 C -0.000048 0.000181 -0.078901 0.001850 0.001059 0.541978 15 H 0.000000 0.000006 -0.001786 0.002248 0.000055 -0.054380 16 H 0.000001 0.000000 0.002579 0.000054 -0.000063 -0.051579 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001673 0.000050 0.000035 6 C 0.000037 0.000616 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001979 0.000181 0.000006 0.000000 9 C -0.040630 -0.078901 -0.001786 0.002579 10 H 0.002209 0.001850 0.002248 0.000054 11 H -0.000654 0.001059 0.000055 -0.000063 12 C 0.397755 0.541978 -0.054380 -0.051579 13 H 0.460403 -0.041056 0.002299 -0.002096 14 C -0.041056 5.195650 0.399409 0.395994 15 H 0.002299 0.399409 0.464954 -0.021369 16 H -0.002096 0.395994 -0.021369 0.466344 Mulliken charges: 1 1 C -0.421818 2 H 0.201566 3 H 0.208481 4 C -0.203819 5 H 0.234533 6 C -0.458710 7 H 0.218663 8 H 0.218323 9 C -0.453878 10 H 0.224275 11 H 0.222946 12 C -0.210164 13 H 0.219559 14 C -0.418569 15 H 0.208444 16 H 0.210167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011770 4 C 0.030714 6 C -0.021724 9 C -0.006657 12 C 0.009395 14 C 0.000042 Electronic spatial extent (au): = 772.0569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4381 ZZ= -39.2188 XY= -0.8899 XZ= -2.1011 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4639 ZZ= -0.3169 XY= -0.8899 XZ= -2.1011 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7485 YYY= -0.4723 ZZZ= -0.0854 XYY= -0.1314 XXY= -4.9277 XXZ= 1.0527 XZZ= 4.0061 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8755 YYYY= -212.8748 ZZZZ= -90.0066 XXXY= -11.2228 XXXZ= -30.2893 YYYX= 2.8075 YYYZ= 1.4233 ZZZX= -2.5795 ZZZY= -2.9709 XXYY= -148.5351 XXZZ= -145.8825 YYZZ= -50.9561 XXYZ= 1.3001 YYXZ= 0.0232 ZZXY= -3.3533 N-N= 2.176635055321D+02 E-N=-9.735438214348D+02 KE= 2.312810914548D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.9621445872,1.4399304665,-3.310966071|H,-2.613580 1909,0.9249563798,-3.9933462634|H,-0.9153872668,1.421642048,-3.5483038 671|C,-2.4203264743,2.0603279643,-2.244274326|H,-1.7383027774,2.560729 6459,-1.5807786611|C,-3.8740791902,2.1153304956,-1.8454774436|H,-4.473 9503642,1.5795050604,-2.5727235339|H,-4.2137164701,3.1480620795,-1.837 8884023|C,-4.1084562705,1.5052484105,-0.4364625408|H,-3.7065549247,0.4 991865707,-0.4126005295|H,-5.1793315425,1.4408648406,-0.2631888674|C,- 3.4826910706,2.3445298991,0.6506843248|H,-3.8763402384,3.3427751605,0. 7456835978|C,-2.5182331175,1.9452197817,1.4528418347|H,-2.1006999609,0 .957337511,1.3877697728|H,-2.1082945238,2.5873443258,2.209097086||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.362e-009|RMSF=5. 866e-006|Dipole=-0.1247159,0.0302254,0.0385398|Quadrupole=0.7590963,0. 0653508,-0.8244471,-0.3488937,1.0662805,1.4097919|PG=C01 [X(C6H10)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:08:58 2015.