Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1603.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1628. 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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=gauche_6.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------------- GUACHE 1,5 HEXADIENE- OPT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2507 1.10603 -2.916 H 0.41704 1.94155 -2.9464 H 0.03113 0.17911 -3.37019 C -1.87322 2.54925 -1.64405 C -1.1822 3.72114 -2.3657 H -1.58346 2.54397 -0.61404 H -2.93481 2.66263 -1.71534 H -1.66044 4.63901 -2.09423 H -1.25442 3.58073 -3.42399 C 0.30106 3.77405 -1.95492 H 0.56713 3.91016 -0.9275 C 1.26933 3.64825 -2.8947 H 1.00326 3.51214 -3.92211 H 2.29991 3.68501 -2.60928 C -1.45339 1.2218 -2.30223 H -2.02318 0.34276 -2.08422 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.6062 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6491 estimate D2E/DX2 ! ! A24 A(4,15,16) 118.4174 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -166.6396 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 13.3604 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -75.0 estimate D2E/DX2 ! ! D6 D(6,4,5,9) 165.0 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 45.0 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 45.0 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -75.0 estimate D2E/DX2 ! ! D10 D(7,4,5,10) 165.0 estimate D2E/DX2 ! ! D11 D(15,4,5,8) 165.0 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 45.0 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -75.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 28.199 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -165.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -91.801 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 75.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 148.199 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -45.0 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -60.0 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 120.0 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -120.0 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -180.0 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 0.0 estimate D2E/DX2 ! ! D26 D(5,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,10,12,14) -179.9999 estimate D2E/DX2 ! ! D28 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.0001 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 -0.250703 1.106034 -2.915997 2 1 0 0.417044 1.941551 -2.946404 3 1 0 0.031134 0.179115 -3.370187 4 6 0 -1.873222 2.549252 -1.644048 5 6 0 -1.182204 3.721137 -2.365699 6 1 0 -1.583460 2.543967 -0.614043 7 1 0 -2.934808 2.662628 -1.715336 8 1 0 -1.660443 4.639012 -2.094231 9 1 0 -1.254419 3.580728 -3.423985 10 6 0 0.301056 3.774055 -1.954919 11 1 0 0.567130 3.910156 -0.927504 12 6 0 1.269331 3.648245 -2.894697 13 1 0 1.003257 3.512144 -3.922112 14 1 0 2.299907 3.685011 -2.609285 15 6 0 -1.453392 1.221798 -2.302234 16 1 0 -2.023184 0.342760 -2.084222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.516605 2.703840 3.496238 0.000000 5 C 2.830069 2.462061 3.876482 1.540000 0.000000 6 H 3.023720 3.131266 3.974389 1.070000 2.148263 7 H 3.327009 3.642855 4.207515 1.070000 2.148263 8 H 3.891606 3.509764 4.937629 2.148263 1.070000 9 H 2.718383 2.389304 3.636827 2.148263 1.070000 10 C 2.889022 2.086760 3.872911 2.514809 1.540000 11 H 3.533561 2.823807 4.491621 2.884581 2.272510 12 C 2.962059 1.908369 3.714039 3.556339 2.509019 13 H 2.893795 1.939695 3.515499 3.793530 2.691159 14 H 3.640166 2.588141 4.244716 4.431325 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.101458 3.042072 2.429137 2.254961 3.492837 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.566339 2.381944 0.000000 9 H 3.013123 2.566339 1.747303 0.000000 10 C 2.619630 3.429793 2.148263 2.148263 0.000000 11 H 2.567054 3.800075 2.618121 3.107890 1.070000 12 C 3.815655 4.476283 3.194673 2.579538 1.355200 13 H 4.309500 4.593462 3.421443 2.312993 2.105120 14 H 4.512595 5.408018 4.106065 3.647992 2.105120 15 C 2.148263 2.148263 3.429793 2.619630 3.116525 16 H 2.683299 2.519707 4.311549 3.587534 4.146395 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 3.633133 3.694844 3.728916 4.499884 0.000000 16 H 4.557854 4.735372 4.752071 5.489576 1.070000 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 -0.804172 1.487559 0.046823 2 1 0 0.251195 1.312533 0.025228 3 1 0 -1.179203 2.485257 0.140904 4 6 0 -1.141372 -0.995941 -0.180826 5 6 0 0.240055 -1.105042 0.491006 6 1 0 -1.054877 -1.247839 -1.217150 7 1 0 -1.823281 -1.669838 0.294319 8 1 0 0.488125 -2.136432 0.630996 9 1 0 0.214853 -0.612221 1.440423 10 6 0 1.300717 -0.439008 -0.405094 11 1 0 1.466698 -0.802003 -1.397860 12 6 0 2.023877 0.606851 0.063719 13 1 0 1.857896 0.969846 1.056486 14 1 0 2.760830 1.069616 -0.558896 15 6 0 -1.665846 0.445611 -0.044981 16 1 0 -2.701791 0.630907 -0.238333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2906617 3.0309325 2.1373861 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 226.6001664076 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= 9.25D-03 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723894. 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) = -231.656281502 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.18181 -11.16701 -11.16623 -11.16390 -11.16163 Alpha occ. eigenvalues -- -11.13971 -1.10343 -1.03084 -0.97279 -0.86424 Alpha occ. eigenvalues -- -0.77307 -0.73755 -0.66744 -0.62632 -0.61708 Alpha occ. eigenvalues -- -0.56052 -0.54850 -0.54104 -0.50102 -0.48005 Alpha occ. eigenvalues -- -0.46819 -0.34712 -0.33637 Alpha virt. eigenvalues -- 0.16829 0.18711 0.28852 0.29892 0.30870 Alpha virt. eigenvalues -- 0.32914 0.35510 0.36446 0.37184 0.37824 Alpha virt. eigenvalues -- 0.38667 0.42043 0.43314 0.50367 0.54553 Alpha virt. eigenvalues -- 0.57878 0.59073 0.88429 0.91604 0.93803 Alpha virt. eigenvalues -- 0.95464 0.98048 1.01188 1.02214 1.05083 Alpha virt. eigenvalues -- 1.07754 1.10643 1.11396 1.11665 1.15957 Alpha virt. eigenvalues -- 1.18724 1.25136 1.31646 1.33692 1.35329 Alpha virt. eigenvalues -- 1.36523 1.39386 1.41296 1.42944 1.43112 Alpha virt. eigenvalues -- 1.47963 1.51104 1.62446 1.67850 1.68850 Alpha virt. eigenvalues -- 1.78142 1.94176 2.03273 2.15752 2.31652 Alpha virt. eigenvalues -- 2.55703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322178 0.389302 0.393759 -0.078360 -0.006961 -0.000612 2 H 0.389302 0.449463 -0.018765 -0.003141 -0.003929 0.000236 3 H 0.393759 -0.018765 0.475071 0.002743 -0.000046 -0.000068 4 C -0.078360 -0.003141 0.002743 5.464378 0.241576 0.382185 5 C -0.006961 -0.003929 -0.000046 0.241576 5.462003 -0.042792 6 H -0.000612 0.000236 -0.000068 0.382185 -0.042792 0.502175 7 H 0.002433 -0.000001 -0.000041 0.390068 -0.039567 -0.025240 8 H -0.000042 0.000263 0.000001 -0.043654 0.389892 0.000532 9 H 0.003065 0.000133 -0.000059 -0.044229 0.392461 0.003274 10 C -0.036302 -0.019173 0.000440 -0.097441 0.275642 -0.004291 11 H 0.000152 0.000474 -0.000004 -0.000562 -0.029888 0.001789 12 C -0.029675 -0.030935 0.000782 0.002734 -0.089398 0.000307 13 H -0.001002 -0.005183 0.000057 0.000141 -0.000866 0.000009 14 H 0.000478 -0.000048 -0.000008 -0.000081 0.002661 0.000001 15 C 0.531937 -0.054547 -0.049029 0.272578 -0.087557 -0.044925 16 H -0.042811 0.002009 -0.002315 -0.035954 0.002197 0.000952 7 8 9 10 11 12 1 C 0.002433 -0.000042 0.003065 -0.036302 0.000152 -0.029675 2 H -0.000001 0.000263 0.000133 -0.019173 0.000474 -0.030935 3 H -0.000041 0.000001 -0.000059 0.000440 -0.000004 0.000782 4 C 0.390068 -0.043654 -0.044229 -0.097441 -0.000562 0.002734 5 C -0.039567 0.389892 0.392461 0.275642 -0.029888 -0.089398 6 H -0.025240 0.000532 0.003274 -0.004291 0.001789 0.000307 7 H 0.499384 -0.003342 -0.000791 0.003944 -0.000021 -0.000073 8 H -0.003342 0.483724 -0.019923 -0.042630 -0.000278 0.001290 9 H -0.000791 -0.019923 0.473934 -0.047437 0.001637 0.001252 10 C 0.003944 -0.042630 -0.047437 5.344980 0.397908 0.531699 11 H -0.000021 -0.000278 0.001637 0.397908 0.437082 -0.038060 12 C -0.000073 0.001290 0.001252 0.531699 -0.038060 5.325178 13 H -0.000003 0.000012 0.002178 -0.056443 0.001892 0.403562 14 H 0.000001 -0.000061 0.000102 -0.050247 -0.001273 0.395227 15 C -0.045225 0.003786 -0.001135 0.009584 0.000090 0.001773 16 H -0.001804 -0.000032 0.000101 -0.000176 0.000000 -0.000027 13 14 15 16 1 C -0.001002 0.000478 0.531937 -0.042811 2 H -0.005183 -0.000048 -0.054547 0.002009 3 H 0.000057 -0.000008 -0.049029 -0.002315 4 C 0.000141 -0.000081 0.272578 -0.035954 5 C -0.000866 0.002661 -0.087557 0.002197 6 H 0.000009 0.000001 -0.044925 0.000952 7 H -0.000003 0.000001 -0.045225 -0.001804 8 H 0.000012 -0.000061 0.003786 -0.000032 9 H 0.002178 0.000102 -0.001135 0.000101 10 C -0.056443 -0.050247 0.009584 -0.000176 11 H 0.001892 -0.001273 0.000090 0.000000 12 C 0.403562 0.395227 0.001773 -0.000027 13 H 0.452311 -0.017056 0.000112 -0.000002 14 H -0.017056 0.455436 -0.000020 0.000000 15 C 0.000112 -0.000020 5.290176 0.403512 16 H -0.000002 0.000000 0.403512 0.459798 Mulliken charges: 1 1 C -0.447538 2 H 0.293842 3 H 0.197482 4 C -0.452983 5 C -0.465429 6 H 0.226467 7 H 0.220278 8 H 0.230462 9 H 0.235436 10 C -0.210058 11 H 0.229062 12 C -0.475634 13 H 0.220279 14 H 0.214889 15 C -0.231110 16 H 0.214553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043786 4 C -0.006238 5 C 0.000470 10 C 0.019004 12 C -0.040465 15 C -0.016558 Electronic spatial extent (au): = 628.5116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1185 Y= -0.4919 Z= -0.2434 Tot= 0.5614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1555 YY= -38.0390 ZZ= -39.4313 XY= 1.7765 XZ= -0.4398 YZ= 0.9102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2802 YY= 0.8363 ZZ= -0.5560 XY= 1.7765 XZ= -0.4398 YZ= 0.9102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2589 YYY= -0.1504 ZZZ= -0.8795 XYY= -0.2473 XXY= 4.3872 XXZ= -4.1002 XZZ= 4.0732 YZZ= -2.8009 YYZ= 1.0336 XYZ= 1.1874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.9190 YYYY= -279.6022 ZZZZ= -82.2645 XXXY= 12.4720 XXXZ= -5.7377 YYYX= -2.3123 YYYZ= 0.4917 ZZZX= -0.8656 ZZZY= 3.9956 XXYY= -126.2733 XXZZ= -96.4504 YYZZ= -64.5994 XXYZ= -1.1742 YYXZ= -1.6178 ZZXY= 3.5821 N-N= 2.266001664076D+02 E-N=-9.914900667890D+02 KE= 2.312888707496D+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 -0.047474530 -0.007843974 0.011553275 2 1 -0.010123212 -0.028232009 -0.007390510 3 1 0.003736940 -0.003926732 0.001792753 4 6 0.006045932 -0.013863548 -0.024283827 5 6 0.019759023 -0.005328741 0.024187744 6 1 -0.001338435 -0.000174567 0.011968566 7 1 -0.010718167 0.000231704 0.001899144 8 1 -0.003770860 0.010771728 0.002069527 9 1 -0.001402468 0.001440231 -0.007836706 10 6 0.023116458 0.013914533 -0.051488374 11 1 -0.003522046 -0.000242223 0.003803672 12 6 -0.025222749 0.027814831 0.045493980 13 1 0.005176865 0.002468039 -0.003523902 14 1 0.003632489 -0.001124716 -0.004345237 15 6 0.051520840 0.004426667 0.002814771 16 1 -0.009416080 -0.000331223 -0.006714876 ------------------------------------------------------------------- Cartesian Forces: Max 0.051520840 RMS 0.017970719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.143846953 RMS 0.031480484 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 0.01318 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 0.15713 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22061 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=-1.77782044D-01 EMin= 2.36824089D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.29720763 RMS(Int)= 0.01524200 Iteration 2 RMS(Cart)= 0.04439639 RMS(Int)= 0.00098344 Iteration 3 RMS(Cart)= 0.00094791 RMS(Int)= 0.00093204 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00093204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02815 0.00000 -0.02509 -0.02509 1.99692 R2 2.02201 0.00362 0.00000 0.00323 0.00323 2.02524 R3 2.56096 -0.04708 0.00000 -0.03218 -0.03218 2.52877 R4 2.91018 0.04188 0.00000 0.04435 0.04435 2.95452 R5 2.02201 0.01116 0.00000 0.00994 0.00994 2.03195 R6 2.02201 0.01053 0.00000 0.00939 0.00939 2.03139 R7 2.91018 0.02687 0.00000 0.02845 0.02845 2.93863 R8 2.02201 0.01145 0.00000 0.01020 0.01020 2.03221 R9 2.02201 0.00766 0.00000 0.00682 0.00682 2.02883 R10 2.91018 0.00185 0.00000 0.00196 0.00196 2.91214 R11 2.02201 0.00275 0.00000 0.00245 0.00245 2.02445 R12 2.56096 -0.04053 0.00000 -0.02770 -0.02770 2.53325 R13 2.02201 0.00178 0.00000 0.00159 0.00159 2.02360 R14 2.02201 0.00230 0.00000 0.00205 0.00205 2.02406 R15 2.02201 0.00392 0.00000 0.00349 0.00349 2.02550 A1 2.09440 -0.00924 0.00000 -0.01342 -0.01342 2.08098 A2 2.09440 0.01609 0.00000 0.02335 0.02335 2.11774 A3 2.09440 -0.00685 0.00000 -0.00993 -0.00994 2.08446 A4 1.91063 -0.03547 0.00000 -0.03578 -0.03836 1.87227 A5 1.91063 -0.03938 0.00000 -0.05029 -0.04813 1.86250 A6 1.91063 0.14385 0.00000 0.18217 0.18240 2.09303 A7 1.91063 0.01682 0.00000 0.00475 0.00164 1.91228 A8 1.91063 -0.03061 0.00000 -0.02572 -0.02812 1.88252 A9 1.91063 -0.05520 0.00000 -0.07514 -0.07385 1.83679 A10 1.91063 -0.03109 0.00000 -0.04725 -0.04569 1.86494 A11 1.91063 -0.00866 0.00000 0.00206 0.00000 1.91063 A12 1.91063 0.07779 0.00000 0.09846 0.09800 2.00864 A13 1.91063 0.00921 0.00000 0.00285 0.00227 1.91290 A14 1.91063 -0.03603 0.00000 -0.05569 -0.05423 1.85640 A15 1.91063 -0.01122 0.00000 -0.00044 -0.00284 1.90779 A16 2.09440 -0.02148 0.00000 -0.02743 -0.02752 2.06687 A17 2.09440 0.03418 0.00000 0.04212 0.04203 2.13642 A18 2.09440 -0.01270 0.00000 -0.01469 -0.01479 2.07960 A19 2.09440 0.00427 0.00000 0.00619 0.00619 2.10058 A20 2.09440 0.00319 0.00000 0.00463 0.00463 2.09903 A21 2.09440 -0.00746 0.00000 -0.01083 -0.01083 2.08357 A22 2.10497 0.09947 0.00000 0.12284 0.12274 2.22772 A23 2.08827 -0.04554 0.00000 -0.05455 -0.05465 2.03363 A24 2.06677 -0.05088 0.00000 -0.06260 -0.06272 2.00406 D1 0.00000 0.00221 0.00000 0.00533 0.00539 0.00539 D2 -2.90841 -0.00596 0.00000 -0.01430 -0.01436 -2.92277 D3 3.14159 0.00036 0.00000 0.00091 0.00096 -3.14063 D4 0.23318 -0.00780 0.00000 -0.01873 -0.01878 0.21440 D5 -1.30900 0.00980 0.00000 0.01457 0.01468 -1.29432 D6 2.87979 0.02286 0.00000 0.03876 0.03888 2.91868 D7 0.78540 -0.00573 0.00000 -0.02227 -0.02319 0.76221 D8 0.78540 -0.01544 0.00000 -0.03231 -0.03145 0.75395 D9 -1.30900 -0.00238 0.00000 -0.00813 -0.00724 -1.31624 D10 2.87979 -0.03097 0.00000 -0.06915 -0.06931 2.81049 D11 2.87979 -0.01908 0.00000 -0.04358 -0.04354 2.83625 D12 0.78540 -0.00601 0.00000 -0.01939 -0.01934 0.76606 D13 -1.30900 -0.03460 0.00000 -0.08041 -0.08141 -1.39040 D14 0.49217 0.00307 0.00000 0.00781 0.00932 0.50148 D15 -2.87979 0.01151 0.00000 0.02787 0.02930 -2.85049 D16 -1.60223 -0.02283 0.00000 -0.04417 -0.04395 -1.64618 D17 1.30900 -0.01439 0.00000 -0.02412 -0.02396 1.28504 D18 2.58656 0.00912 0.00000 0.01177 0.01014 2.59670 D19 -0.78540 0.01756 0.00000 0.03182 0.03013 -0.75527 D20 -1.04720 0.01905 0.00000 0.04527 0.04611 -1.00109 D21 2.09440 0.02922 0.00000 0.07151 0.07228 2.16667 D22 1.04720 0.00655 0.00000 0.01360 0.01304 1.06024 D23 -2.09440 0.01672 0.00000 0.03984 0.03921 -2.05519 D24 3.14159 -0.01110 0.00000 -0.01729 -0.01746 3.12413 D25 0.00000 -0.00094 0.00000 0.00896 0.00871 0.00871 D26 0.00000 -0.00253 0.00000 -0.00700 -0.00706 -0.00706 D27 -3.14159 -0.00461 0.00000 -0.01199 -0.01204 3.12955 D28 -3.14159 0.00764 0.00000 0.01924 0.01929 -3.12230 D29 0.00000 0.00556 0.00000 0.01425 0.01431 0.01431 Item Value Threshold Converged? Maximum Force 0.143847 0.000450 NO RMS Force 0.031480 0.000300 NO Maximum Displacement 1.233005 0.001800 NO RMS Displacement 0.333618 0.001200 NO Predicted change in Energy=-7.656226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426808 0.653918 -2.942461 2 1 0 0.402709 1.289072 -3.101038 3 1 0 -0.387365 -0.356767 -3.296752 4 6 0 -1.782444 2.500652 -1.716789 5 6 0 -1.096563 3.750322 -2.358911 6 1 0 -1.505088 2.482705 -0.678068 7 1 0 -2.843230 2.651493 -1.803587 8 1 0 -1.639083 4.613705 -2.017257 9 1 0 -1.161553 3.684129 -3.428506 10 6 0 0.372834 3.971194 -1.950396 11 1 0 0.602555 4.074793 -0.909162 12 6 0 1.362056 4.066813 -2.850033 13 1 0 1.151525 3.983929 -3.896697 14 1 0 2.370308 4.231497 -2.528274 15 6 0 -1.521429 1.084858 -2.304657 16 1 0 -2.225402 0.335278 -2.002316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.056725 0.000000 3 H 1.071709 1.836112 0.000000 4 C 2.598163 2.856391 3.550686 0.000000 5 C 3.221308 2.975958 4.272082 1.563467 0.000000 6 H 3.103969 3.306846 4.021120 1.075262 2.144523 7 H 3.335631 3.751758 4.160581 1.074966 2.136973 8 H 4.243292 4.049281 5.282943 2.139118 1.075400 9 H 3.155673 2.879314 4.116499 2.171659 1.073610 10 C 3.553581 2.918672 4.595848 2.619597 1.541038 11 H 4.110508 3.550281 5.130228 2.969579 2.257001 12 C 3.854403 2.949439 4.777874 3.691203 2.527088 13 H 3.806662 2.907929 4.644325 3.944653 2.733726 14 H 4.560096 3.585717 5.408094 4.571617 3.504199 15 C 1.338170 2.092423 2.085338 1.555054 2.699659 16 H 2.054347 3.003978 2.352205 2.228583 3.614411 6 7 8 9 10 6 H 0.000000 7 H 1.756675 0.000000 8 H 2.520425 2.312120 0.000000 9 H 3.020985 2.556313 1.756067 0.000000 10 C 2.713118 3.479400 2.113079 2.149782 0.000000 11 H 2.651472 3.833954 2.557976 3.100289 1.071295 12 C 3.930310 4.558794 3.162189 2.617189 1.340541 13 H 4.435182 4.702611 3.422923 2.378951 2.096333 14 H 4.636834 5.495686 4.059857 3.685658 2.095616 15 C 2.144769 2.110112 3.542486 2.854604 3.470543 16 H 2.623724 2.405422 4.318441 3.792176 4.469162 11 12 13 14 15 11 H 0.000000 12 C 2.084199 0.000000 13 H 3.038913 1.070841 0.000000 14 H 2.402298 1.071085 1.849136 0.000000 15 C 3.924082 4.183775 4.252516 5.009687 0.000000 16 H 4.814176 5.245267 5.320241 6.047950 1.071848 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 -1.596036 1.377442 0.030106 2 1 0 -0.597690 1.723425 0.013754 3 1 0 -2.395044 2.087982 0.102766 4 6 0 -0.881762 -1.113987 -0.151675 5 6 0 0.550617 -0.985286 0.461640 6 1 0 -0.762778 -1.350625 -1.193805 7 1 0 -1.360867 -1.934346 0.351337 8 1 0 0.942055 -1.982869 0.551576 9 1 0 0.484395 -0.535333 1.434161 10 6 0 1.560394 -0.198360 -0.396204 11 1 0 1.751948 -0.534592 -1.395167 12 6 0 2.224280 0.867728 0.072582 13 1 0 2.060807 1.209579 1.074137 14 1 0 2.926960 1.382884 -0.550378 15 6 0 -1.881524 0.072129 -0.043060 16 1 0 -2.905606 -0.184092 -0.228705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4886511 2.2856759 1.7505163 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 217.0304963296 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994171 0.002731 -0.000233 -0.107779 Ang= 12.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723081. 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) = -231.679747566 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0025 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 -0.034089846 0.010152813 0.013404651 2 1 0.008459634 0.006277242 -0.008291967 3 1 0.005122909 -0.001712592 0.002069999 4 6 0.008924904 -0.011289978 -0.014382543 5 6 0.018614016 -0.012086873 0.010501345 6 1 -0.004096107 -0.001536266 0.009366452 7 1 -0.007304201 0.002413633 0.005247578 8 1 -0.006890115 0.005555853 -0.000605850 9 1 -0.001156620 0.001834295 -0.006427698 10 6 0.009204497 -0.005611911 -0.032625103 11 1 -0.003322124 -0.001257960 0.004006361 12 6 -0.024328185 -0.001787073 0.026399398 13 1 0.003817792 -0.000067797 -0.002675199 14 1 0.002473096 0.000836663 -0.003847949 15 6 0.036005910 0.005202344 0.003542092 16 1 -0.011435559 0.003077605 -0.005681568 ------------------------------------------------------------------- Cartesian Forces: Max 0.036005910 RMS 0.012116098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026721797 RMS 0.007569836 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= -2.35D-02 DEPred=-7.66D-02 R= 3.06D-01 Trust test= 3.06D-01 RLast= 3.49D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00251 0.01235 0.01297 Eigenvalues --- 0.02677 0.02681 0.02681 0.02683 0.03399 Eigenvalues --- 0.04108 0.05325 0.05439 0.09524 0.10264 Eigenvalues --- 0.12983 0.13457 0.15790 0.15964 0.15998 Eigenvalues --- 0.16000 0.16000 0.16028 0.21922 0.22075 Eigenvalues --- 0.22141 0.27882 0.28428 0.28519 0.36845 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52207 Eigenvalues --- 0.53908 0.87404 RFO step: Lambda=-1.06600863D-02 EMin= 2.36808911D-03 Quartic linear search produced a step of -0.25411. Iteration 1 RMS(Cart)= 0.11755114 RMS(Int)= 0.00298786 Iteration 2 RMS(Cart)= 0.00577535 RMS(Int)= 0.00063451 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00063445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99692 0.01166 0.00637 0.00552 0.01190 2.00882 R2 2.02524 0.00112 -0.00082 0.00440 0.00358 2.02882 R3 2.52877 -0.02494 0.00818 -0.05743 -0.04926 2.47952 R4 2.95452 -0.00859 -0.01127 0.00675 -0.00451 2.95001 R5 2.03195 0.00802 -0.00253 0.02246 0.01993 2.05188 R6 2.03139 0.00712 -0.00238 0.02033 0.01794 2.04934 R7 2.93863 -0.02216 -0.00723 -0.03770 -0.04493 2.89369 R8 2.03221 0.00774 -0.00259 0.02210 0.01951 2.05172 R9 2.02883 0.00636 -0.00173 0.01708 0.01535 2.04418 R10 2.91214 -0.01504 -0.00050 -0.03670 -0.03720 2.87494 R11 2.02445 0.00306 -0.00062 0.00765 0.00702 2.03148 R12 2.53325 -0.02672 0.00704 -0.05657 -0.04954 2.48372 R13 2.02360 0.00187 -0.00040 0.00474 0.00433 2.02793 R14 2.02406 0.00130 -0.00052 0.00394 0.00342 2.02748 R15 2.02550 0.00376 -0.00089 0.00972 0.00883 2.03433 A1 2.08098 -0.00466 0.00341 -0.02701 -0.02370 2.05728 A2 2.11774 0.00186 -0.00593 0.01976 0.01373 2.13148 A3 2.08446 0.00280 0.00253 0.00734 0.00977 2.09422 A4 1.87227 0.00915 0.00975 -0.00724 0.00275 1.87503 A5 1.86250 0.00588 0.01223 0.00482 0.01653 1.87903 A6 2.09303 -0.02241 -0.04635 0.03015 -0.01645 2.07658 A7 1.91228 -0.00616 -0.00042 -0.00470 -0.00423 1.90804 A8 1.88252 0.00498 0.00714 -0.03019 -0.02260 1.85992 A9 1.83679 0.00862 0.01876 0.00593 0.02449 1.86127 A10 1.86494 0.00056 0.01161 -0.00662 0.00429 1.86923 A11 1.91063 0.00385 0.00000 -0.01239 -0.01210 1.89853 A12 2.00864 -0.00863 -0.02490 0.02701 0.00188 2.01052 A13 1.91290 -0.00269 -0.00058 -0.00008 -0.00026 1.91264 A14 1.85640 0.00548 0.01378 0.02064 0.03396 1.89037 A15 1.90779 0.00146 0.00072 -0.02765 -0.02641 1.88139 A16 2.06687 -0.00789 0.00699 -0.04565 -0.03896 2.02791 A17 2.13642 0.00713 -0.01068 0.04798 0.03698 2.17340 A18 2.07960 0.00075 0.00376 -0.00138 0.00205 2.08166 A19 2.10058 0.00275 -0.00157 0.01511 0.01353 2.11412 A20 2.09903 0.00309 -0.00118 0.01583 0.01465 2.11368 A21 2.08357 -0.00584 0.00275 -0.03093 -0.02818 2.05539 A22 2.22772 -0.00664 -0.03119 0.05461 0.02121 2.24892 A23 2.03363 0.00974 0.01389 0.01402 0.02578 2.05940 A24 2.00406 -0.00237 0.01594 -0.04557 -0.03193 1.97212 D1 0.00539 -0.00277 -0.00137 -0.02945 -0.02974 -0.02436 D2 -2.92277 -0.00707 0.00365 -0.16018 -0.15761 -3.08039 D3 -3.14063 -0.00165 -0.00024 -0.00398 -0.00314 3.13941 D4 0.21440 -0.00595 0.00477 -0.13471 -0.13102 0.08338 D5 -1.29432 -0.00131 -0.00373 0.09132 0.08753 -1.20679 D6 2.91868 -0.00049 -0.00988 0.10184 0.09192 3.01060 D7 0.76221 0.00085 0.00589 0.12853 0.13461 0.89682 D8 0.75395 -0.00091 0.00799 0.08470 0.09249 0.84644 D9 -1.31624 -0.00010 0.00184 0.09521 0.09688 -1.21936 D10 2.81049 0.00124 0.01761 0.12190 0.13957 2.95005 D11 2.83625 0.00049 0.01106 0.11671 0.12776 2.96401 D12 0.76606 0.00130 0.00491 0.12723 0.13215 0.89821 D13 -1.39040 0.00264 0.02069 0.15392 0.17484 -1.21557 D14 0.50148 -0.00328 -0.00237 -0.11413 -0.11601 0.38548 D15 -2.85049 0.00223 -0.00745 0.02067 0.01231 -2.83818 D16 -1.64618 -0.00337 0.01117 -0.09995 -0.08835 -1.73452 D17 1.28504 0.00214 0.00609 0.03484 0.03997 1.32501 D18 2.59670 -0.00292 -0.00258 -0.08335 -0.08474 2.51196 D19 -0.75527 0.00258 -0.00765 0.05145 0.04357 -0.71170 D20 -1.00109 0.00053 -0.01172 -0.06933 -0.08152 -1.08261 D21 2.16667 0.00055 -0.01837 -0.11179 -0.13017 2.03650 D22 1.06024 -0.00004 -0.00331 -0.04766 -0.05084 1.00940 D23 -2.05519 -0.00002 -0.00996 -0.09011 -0.09949 -2.15467 D24 3.12413 0.00058 0.00444 -0.05071 -0.04662 3.07751 D25 0.00871 0.00061 -0.00221 -0.09316 -0.09527 -0.08656 D26 -0.00706 -0.00050 0.00179 0.00821 0.01033 0.00327 D27 3.12955 -0.00065 0.00306 0.00872 0.01211 -3.14153 D28 -3.12230 -0.00035 -0.00490 -0.03392 -0.03915 3.12174 D29 0.01431 -0.00051 -0.00364 -0.03341 -0.03737 -0.02306 Item Value Threshold Converged? Maximum Force 0.026722 0.000450 NO RMS Force 0.007570 0.000300 NO Maximum Displacement 0.378298 0.001800 NO RMS Displacement 0.115394 0.001200 NO Predicted change in Energy=-3.556834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351508 0.773259 -2.917131 2 1 0 0.425775 1.461982 -3.144078 3 1 0 -0.233890 -0.242252 -3.245041 4 6 0 -1.815601 2.511518 -1.724573 5 6 0 -1.125500 3.780085 -2.317414 6 1 0 -1.594487 2.487642 -0.661784 7 1 0 -2.885058 2.622252 -1.866195 8 1 0 -1.654208 4.643646 -1.925590 9 1 0 -1.218873 3.755862 -3.394838 10 6 0 0.350728 3.930761 -1.981915 11 1 0 0.592482 4.031254 -0.939271 12 6 0 1.320995 3.920316 -2.868441 13 1 0 1.114934 3.803436 -3.915098 14 1 0 2.345584 4.031310 -2.570106 15 6 0 -1.439917 1.134747 -2.279705 16 1 0 -2.158433 0.371774 -2.033726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063020 0.000000 3 H 1.073603 1.830236 0.000000 4 C 2.566575 2.853119 3.520921 0.000000 5 C 3.162234 2.909198 4.223110 1.561078 0.000000 6 H 3.093654 3.360836 3.997095 1.085809 2.152085 7 H 3.307887 3.733742 4.139480 1.084462 2.154117 8 H 4.202389 3.991745 5.256449 2.147656 1.085723 9 H 3.142681 2.833660 4.120382 2.166625 1.081734 10 C 3.367132 2.729675 4.399012 2.602587 1.521352 11 H 3.926522 3.389709 4.925680 2.953838 2.216716 12 C 3.564211 2.630742 4.459425 3.623725 2.511700 13 H 3.511176 2.559652 4.316931 3.880140 2.751851 14 H 4.243775 3.258306 5.037118 4.510007 3.489326 15 C 1.312105 2.082073 2.069421 1.531277 2.664225 16 H 2.050993 3.016548 2.355457 2.188975 3.572676 6 7 8 9 10 6 H 0.000000 7 H 1.770395 0.000000 8 H 2.499824 2.367393 0.000000 9 H 3.036289 2.529425 1.770980 0.000000 10 C 2.758477 3.492262 2.128649 2.119101 0.000000 11 H 2.691203 3.864940 2.528926 3.063765 1.075012 12 C 3.927076 4.514460 3.203750 2.599052 1.314328 13 H 4.433546 4.646841 3.511729 2.391566 2.082647 14 H 4.642065 5.462651 4.097401 3.668980 2.082194 15 C 2.114683 2.114733 3.533227 2.857031 3.333584 16 H 2.584020 2.370802 4.302886 3.766623 4.354878 11 12 13 14 15 11 H 0.000000 12 C 2.065123 0.000000 13 H 3.029918 1.073133 0.000000 14 H 2.394366 1.072896 1.837235 0.000000 15 C 3.783803 3.965935 4.040257 4.775398 0.000000 16 H 4.707139 5.039377 5.102038 5.828042 1.076521 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 -1.415778 1.404776 0.042705 2 1 0 -0.391813 1.680726 0.115905 3 1 0 -2.150248 2.186992 0.078972 4 6 0 -0.932000 -1.109481 -0.135551 5 6 0 0.523860 -1.063148 0.425956 6 1 0 -0.867452 -1.381510 -1.184748 7 1 0 -1.468023 -1.882974 0.403379 8 1 0 0.890326 -2.084926 0.447595 9 1 0 0.496623 -0.666291 1.431893 10 6 0 1.502197 -0.221463 -0.379608 11 1 0 1.680043 -0.538766 -1.391211 12 6 0 2.105719 0.855393 0.071614 13 1 0 1.935921 1.209169 1.070426 14 1 0 2.787032 1.408632 -0.545513 15 6 0 -1.795209 0.153292 -0.064241 16 1 0 -2.845146 -0.047264 -0.191940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3219693 2.5303320 1.8609951 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 220.3274281825 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.006518 -0.001676 0.015182 Ang= -1.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723384. 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) = -231.684988618 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0019 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 -0.002942817 -0.000625290 -0.004613420 2 1 0.004150645 0.001385377 -0.002384720 3 1 0.002997096 -0.000173468 0.000964688 4 6 0.010885176 -0.002739453 -0.002372892 5 6 0.007306392 -0.008843472 -0.003615196 6 1 -0.006472647 0.000822095 0.002900633 7 1 -0.000286041 0.001759068 0.004357838 8 1 -0.000929114 0.000317678 -0.002562058 9 1 -0.004243108 0.002682694 -0.001500135 10 6 -0.007128212 -0.006799687 0.004174571 11 1 -0.001110981 0.000939419 0.001730858 12 6 0.000143736 0.003146295 0.000811819 13 1 0.002254474 0.000909068 -0.001674122 14 1 0.000880316 -0.000234907 -0.002254104 15 6 -0.002664271 0.006588961 0.007835643 16 1 -0.002840644 0.000865622 -0.001799403 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885176 RMS 0.003868356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007549796 RMS 0.002702467 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.24D-03 DEPred=-3.56D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 5.0454D-01 1.5937D+00 Trust test= 1.47D+00 RLast= 5.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00261 0.01266 0.01425 Eigenvalues --- 0.02658 0.02681 0.02682 0.02915 0.03476 Eigenvalues --- 0.04187 0.05297 0.05504 0.09487 0.10178 Eigenvalues --- 0.13057 0.13319 0.15201 0.15991 0.16000 Eigenvalues --- 0.16000 0.16027 0.16069 0.21357 0.22045 Eigenvalues --- 0.22246 0.27475 0.28436 0.28543 0.36346 Eigenvalues --- 0.36955 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37440 0.47523 Eigenvalues --- 0.53922 0.76822 RFO step: Lambda=-6.71012030D-03 EMin= 2.33980213D-03 Quartic linear search produced a step of -0.02714. Iteration 1 RMS(Cart)= 0.10691549 RMS(Int)= 0.00617190 Iteration 2 RMS(Cart)= 0.01649156 RMS(Int)= 0.00050247 Iteration 3 RMS(Cart)= 0.00014579 RMS(Int)= 0.00049789 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00882 0.00444 -0.00032 0.01952 0.01919 2.02801 R2 2.02882 0.00020 -0.00010 0.00024 0.00014 2.02896 R3 2.47952 0.00626 0.00134 0.01291 0.01425 2.49377 R4 2.95001 -0.00580 0.00012 -0.03120 -0.03107 2.91894 R5 2.05188 0.00150 -0.00054 0.00433 0.00379 2.05567 R6 2.04934 -0.00011 -0.00049 -0.00013 -0.00062 2.04872 R7 2.89369 -0.00755 0.00122 -0.03896 -0.03774 2.85596 R8 2.05172 -0.00022 -0.00053 -0.00042 -0.00095 2.05077 R9 2.04418 0.00180 -0.00042 0.00527 0.00485 2.04903 R10 2.87494 -0.00440 0.00101 -0.02076 -0.01975 2.85519 R11 2.03148 0.00152 -0.00019 0.00444 0.00425 2.03572 R12 2.48372 0.00449 0.00134 0.00848 0.00983 2.49355 R13 2.02793 0.00110 -0.00012 0.00316 0.00305 2.03097 R14 2.02748 0.00019 -0.00009 0.00048 0.00039 2.02786 R15 2.03433 0.00087 -0.00024 0.00269 0.00245 2.03678 A1 2.05728 -0.00300 0.00064 -0.01827 -0.01789 2.03939 A2 2.13148 0.00141 -0.00037 0.00559 0.00495 2.13643 A3 2.09422 0.00161 -0.00027 0.01348 0.01295 2.10717 A4 1.87503 0.00348 -0.00007 0.04363 0.04448 1.91951 A5 1.87903 0.00122 -0.00045 0.00254 0.00206 1.88109 A6 2.07658 -0.00735 0.00045 -0.06730 -0.06641 2.01017 A7 1.90804 -0.00420 0.00011 -0.05476 -0.05485 1.85319 A8 1.85992 0.00364 0.00061 0.04610 0.04746 1.90738 A9 1.86127 0.00299 -0.00066 0.02562 0.02432 1.88559 A10 1.86923 0.00000 -0.00012 -0.01714 -0.01780 1.85143 A11 1.89853 0.00220 0.00033 0.03334 0.03387 1.93240 A12 2.01052 -0.00459 -0.00005 -0.03636 -0.03683 1.97369 A13 1.91264 -0.00263 0.00001 -0.03408 -0.03377 1.87887 A14 1.89037 0.00082 -0.00092 -0.00241 -0.00426 1.88611 A15 1.88139 0.00407 0.00072 0.05410 0.05493 1.93632 A16 2.02791 -0.00238 0.00106 -0.01151 -0.01178 2.01613 A17 2.17340 0.00186 -0.00100 0.00405 0.00170 2.17511 A18 2.08166 0.00056 -0.00006 0.00930 0.00788 2.08953 A19 2.11412 0.00186 -0.00037 0.01180 0.01137 2.12549 A20 2.11368 0.00152 -0.00040 0.01019 0.00974 2.12341 A21 2.05539 -0.00339 0.00076 -0.02204 -0.02133 2.03405 A22 2.24892 -0.00187 -0.00058 -0.03216 -0.03399 2.21493 A23 2.05940 0.00245 -0.00070 0.03162 0.02965 2.08906 A24 1.97212 -0.00047 0.00087 0.00733 0.00694 1.97907 D1 -0.02436 0.00045 0.00081 0.03166 0.03282 0.00846 D2 -3.08039 -0.00131 0.00428 -0.07524 -0.07132 3.13148 D3 3.13941 -0.00106 0.00009 -0.01150 -0.01105 3.12835 D4 0.08338 -0.00282 0.00356 -0.11840 -0.11520 -0.03182 D5 -1.20679 0.00123 -0.00238 -0.03230 -0.03508 -1.24187 D6 3.01060 0.00317 -0.00249 -0.00028 -0.00283 3.00777 D7 0.89682 -0.00065 -0.00365 -0.07091 -0.07443 0.82239 D8 0.84644 -0.00124 -0.00251 -0.07228 -0.07529 0.77115 D9 -1.21936 0.00070 -0.00263 -0.04026 -0.04304 -1.26239 D10 2.95005 -0.00311 -0.00379 -0.11089 -0.11464 2.83541 D11 2.96401 -0.00141 -0.00347 -0.08344 -0.08689 2.87712 D12 0.89821 0.00053 -0.00359 -0.05142 -0.05464 0.84357 D13 -1.21557 -0.00328 -0.00475 -0.12205 -0.12624 -1.34181 D14 0.38548 -0.00016 0.00315 -0.07679 -0.07348 0.31200 D15 -2.83818 0.00165 -0.00033 0.02685 0.02617 -2.81201 D16 -1.73452 -0.00277 0.00240 -0.12704 -0.12405 -1.85857 D17 1.32501 -0.00095 -0.00108 -0.02340 -0.02440 1.30060 D18 2.51196 -0.00114 0.00230 -0.09876 -0.09646 2.41550 D19 -0.71170 0.00067 -0.00118 0.00488 0.00319 -0.70851 D20 -1.08261 0.00213 0.00221 0.14898 0.15130 -0.93131 D21 2.03650 0.00397 0.00353 0.24569 0.24887 2.28537 D22 1.00940 -0.00027 0.00138 0.10153 0.10325 1.11266 D23 -2.15467 0.00158 0.00270 0.19824 0.20082 -1.95385 D24 3.07751 -0.00070 0.00127 0.08960 0.09110 -3.11457 D25 -0.08656 0.00115 0.00259 0.18631 0.18867 0.10211 D26 0.00327 -0.00016 -0.00028 -0.02797 -0.02855 -0.02528 D27 -3.14153 -0.00086 -0.00033 -0.04859 -0.04921 3.09245 D28 3.12174 0.00170 0.00106 0.07126 0.07262 -3.08883 D29 -0.02306 0.00101 0.00101 0.05065 0.05195 0.02889 Item Value Threshold Converged? Maximum Force 0.007550 0.000450 NO RMS Force 0.002702 0.000300 NO Maximum Displacement 0.320889 0.001800 NO RMS Displacement 0.113027 0.001200 NO Predicted change in Energy=-4.408987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421484 0.809863 -2.961992 2 1 0 0.312928 1.528688 -3.271248 3 1 0 -0.269609 -0.205064 -3.277655 4 6 0 -1.794090 2.507004 -1.674959 5 6 0 -1.092324 3.682143 -2.390828 6 1 0 -1.580375 2.540254 -0.608861 7 1 0 -2.864113 2.651039 -1.773204 8 1 0 -1.627517 4.578092 -2.093259 9 1 0 -1.184794 3.586054 -3.466898 10 6 0 0.354138 3.843998 -1.985395 11 1 0 0.533371 3.920001 -0.925873 12 6 0 1.359272 3.975991 -2.830047 13 1 0 1.210964 3.953869 -3.894279 14 1 0 2.364651 4.132647 -2.489144 15 6 0 -1.455687 1.134408 -2.209293 16 1 0 -2.172308 0.378606 -1.931967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073178 0.000000 3 H 1.073678 1.829012 0.000000 4 C 2.533928 2.818647 3.499713 0.000000 5 C 3.004371 2.717948 4.071081 1.544634 0.000000 6 H 3.142373 3.419966 4.046892 1.087816 2.171983 7 H 3.281704 3.687465 4.141515 1.084134 2.140997 8 H 4.050773 3.801559 5.111290 2.119463 1.085220 9 H 2.923151 2.552295 3.904607 2.178678 1.084301 10 C 3.280443 2.648732 4.295800 2.549276 1.510903 11 H 3.838032 3.356748 4.815788 2.823963 2.201262 12 C 3.634951 2.697922 4.509415 3.665493 2.507904 13 H 3.663171 2.660101 4.457470 4.006139 2.763935 14 H 4.361998 3.406150 5.135836 4.538804 3.487592 15 C 1.319644 2.100287 2.083833 1.511308 2.579911 16 H 2.076613 3.048404 2.402460 2.176966 3.505749 6 7 8 9 10 6 H 0.000000 7 H 1.736650 0.000000 8 H 2.521595 2.311955 0.000000 9 H 3.068966 2.561828 1.751292 0.000000 10 C 2.708677 3.438796 2.116007 2.151673 0.000000 11 H 2.544036 3.724397 2.542698 3.085517 1.077259 12 C 3.954305 4.550757 3.134691 2.651395 1.319528 13 H 4.536943 4.775204 3.419108 2.461218 2.095248 14 H 4.651280 5.481579 4.036403 3.722005 2.092664 15 C 2.133854 2.115185 3.449920 2.768668 3.266110 16 H 2.602637 2.380704 4.237746 3.690383 4.288908 11 12 13 14 15 11 H 0.000000 12 C 2.076324 0.000000 13 H 3.044949 1.074744 0.000000 14 H 2.417151 1.073100 1.826845 0.000000 15 C 3.655550 4.047705 4.230787 4.864436 0.000000 16 H 4.568852 5.120526 5.299029 5.915004 1.077819 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 -1.356329 1.412776 0.076892 2 1 0 -0.319038 1.635320 0.238790 3 1 0 -2.034363 2.245153 0.062582 4 6 0 -0.965891 -1.080896 -0.146594 5 6 0 0.433017 -0.963639 0.497767 6 1 0 -0.874346 -1.429814 -1.172859 7 1 0 -1.512460 -1.850553 0.386546 8 1 0 0.781001 -1.980539 0.647847 9 1 0 0.368420 -0.491148 1.471568 10 6 0 1.433043 -0.251367 -0.382827 11 1 0 1.536943 -0.645646 -1.379940 12 6 0 2.214274 0.734627 0.015479 13 1 0 2.171962 1.120891 1.017519 14 1 0 2.940097 1.177759 -0.639012 15 6 0 -1.793402 0.183474 -0.121207 16 1 0 -2.846487 0.008730 -0.270103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6047069 2.4941108 1.8925325 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 221.5756815132 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.013811 -0.000865 0.020063 Ang= 2.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723434. 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) = -231.687667078 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.003431729 0.000894347 0.002422410 2 1 -0.001625709 -0.002880101 0.001323824 3 1 -0.000220377 0.000244572 -0.001146715 4 6 -0.000192015 -0.000358417 -0.005613951 5 6 0.000598727 0.000671134 0.006597791 6 1 0.000830139 0.000769784 -0.000309199 7 1 -0.001872434 -0.000761675 0.000133083 8 1 0.000931180 0.003529534 -0.001282728 9 1 0.000081483 -0.001429995 0.001276859 10 6 0.002426617 0.005905389 -0.005463037 11 1 -0.000021612 -0.002834084 -0.000281394 12 6 -0.002113971 0.001822817 0.003917332 13 1 0.000339621 -0.001024265 -0.000060678 14 1 0.000374407 -0.000353026 -0.000353492 15 6 0.000801688 -0.002183659 -0.001730870 16 1 0.003093987 -0.002012357 0.000570765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597791 RMS 0.002320568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010183309 RMS 0.002333730 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.68D-03 DEPred=-4.41D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 8.4853D-01 1.7024D+00 Trust test= 6.08D-01 RLast= 5.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00238 0.00298 0.01354 0.01545 Eigenvalues --- 0.02659 0.02682 0.02739 0.03056 0.03687 Eigenvalues --- 0.04678 0.05360 0.05463 0.09306 0.09690 Eigenvalues --- 0.12815 0.13199 0.14439 0.15989 0.16000 Eigenvalues --- 0.16005 0.16024 0.16527 0.20842 0.22107 Eigenvalues --- 0.22253 0.27234 0.28383 0.28588 0.36159 Eigenvalues --- 0.36929 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37280 0.37378 0.48593 Eigenvalues --- 0.53959 0.80354 RFO step: Lambda=-1.70697877D-03 EMin= 2.21809891D-03 Quartic linear search produced a step of -0.17855. Iteration 1 RMS(Cart)= 0.08594962 RMS(Int)= 0.00407272 Iteration 2 RMS(Cart)= 0.00576344 RMS(Int)= 0.00009007 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00008979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 -0.00342 -0.00343 -0.00024 -0.00366 2.02435 R2 2.02896 0.00007 -0.00003 -0.00010 -0.00013 2.02883 R3 2.49377 -0.00519 -0.00254 -0.00200 -0.00454 2.48922 R4 2.91894 0.00396 0.00555 -0.00092 0.00463 2.92356 R5 2.05567 -0.00012 -0.00068 -0.00020 -0.00088 2.05480 R6 2.04872 0.00173 0.00011 0.00267 0.00278 2.05149 R7 2.85596 0.00457 0.00674 0.00047 0.00721 2.86317 R8 2.05077 0.00210 0.00017 0.00328 0.00345 2.05422 R9 2.04903 -0.00115 -0.00087 -0.00181 -0.00267 2.04636 R10 2.85519 0.00074 0.00353 -0.00288 0.00065 2.85584 R11 2.03572 -0.00048 -0.00076 -0.00026 -0.00102 2.03471 R12 2.49355 -0.00326 -0.00175 -0.00064 -0.00239 2.49115 R13 2.03097 0.00003 -0.00054 0.00058 0.00004 2.03101 R14 2.02786 0.00019 -0.00007 0.00029 0.00022 2.02809 R15 2.03678 -0.00050 -0.00044 -0.00074 -0.00118 2.03561 A1 2.03939 -0.00071 0.00319 -0.00561 -0.00238 2.03702 A2 2.13643 0.00052 -0.00088 0.00052 -0.00033 2.13610 A3 2.10717 0.00019 -0.00231 0.00509 0.00282 2.10999 A4 1.91951 -0.00478 -0.00794 -0.01211 -0.02015 1.89936 A5 1.88109 -0.00096 -0.00037 0.01509 0.01461 1.89569 A6 2.01017 0.01018 0.01186 0.00043 0.01210 2.02226 A7 1.85319 0.00140 0.00979 -0.01147 -0.00155 1.85164 A8 1.90738 -0.00230 -0.00847 0.00066 -0.00792 1.89946 A9 1.88559 -0.00412 -0.00434 0.00692 0.00244 1.88803 A10 1.85143 0.00127 0.00318 0.02057 0.02383 1.87526 A11 1.93240 -0.00260 -0.00605 -0.00858 -0.01464 1.91776 A12 1.97369 0.00483 0.00658 -0.00179 0.00477 1.97846 A13 1.87887 0.00038 0.00603 -0.00941 -0.00336 1.87552 A14 1.88611 -0.00318 0.00076 -0.00319 -0.00246 1.88364 A15 1.93632 -0.00083 -0.00981 0.00283 -0.00704 1.92928 A16 2.01613 -0.00170 0.00210 -0.00491 -0.00305 2.01309 A17 2.17511 0.00291 -0.00030 0.00652 0.00598 2.18109 A18 2.08953 -0.00115 -0.00141 0.00099 -0.00065 2.08888 A19 2.12549 -0.00001 -0.00203 0.00188 -0.00030 2.12519 A20 2.12341 0.00047 -0.00174 0.00399 0.00211 2.12552 A21 2.03405 -0.00043 0.00381 -0.00528 -0.00162 2.03243 A22 2.21493 0.00377 0.00607 -0.00850 -0.00223 2.21270 A23 2.08906 -0.00466 -0.00529 -0.00650 -0.01160 2.07746 A24 1.97907 0.00089 -0.00124 0.01499 0.01395 1.99302 D1 0.00846 0.00041 -0.00586 0.01031 0.00445 0.01291 D2 3.13148 0.00090 0.01273 0.01014 0.02288 -3.12882 D3 3.12835 0.00072 0.00197 0.01055 0.01252 3.14087 D4 -0.03182 0.00121 0.02057 0.01038 0.03095 -0.00086 D5 -1.24187 0.00047 0.00626 -0.01473 -0.00846 -1.25033 D6 3.00777 0.00062 0.00050 -0.01085 -0.01028 2.99749 D7 0.82239 0.00008 0.01329 -0.00648 0.00685 0.82924 D8 0.77115 -0.00092 0.01344 -0.02637 -0.01301 0.75814 D9 -1.26239 -0.00076 0.00768 -0.02250 -0.01483 -1.27723 D10 2.83541 -0.00130 0.02047 -0.01812 0.00230 2.83771 D11 2.87712 -0.00027 0.01551 -0.00610 0.00940 2.88651 D12 0.84357 -0.00012 0.00976 -0.00222 0.00757 0.85114 D13 -1.34181 -0.00065 0.02254 0.00215 0.02471 -1.31711 D14 0.31200 -0.00143 0.01312 -0.16661 -0.15350 0.15849 D15 -2.81201 -0.00184 -0.00467 -0.16628 -0.17095 -2.98296 D16 -1.85857 -0.00079 0.02215 -0.15132 -0.12923 -1.98780 D17 1.30060 -0.00120 0.00436 -0.15098 -0.14667 1.15393 D18 2.41550 0.00097 0.01722 -0.14184 -0.12456 2.29094 D19 -0.70851 0.00056 -0.00057 -0.14150 -0.14201 -0.85052 D20 -0.93131 0.00030 -0.02701 0.15906 0.13203 -0.79928 D21 2.28537 -0.00062 -0.04444 0.11871 0.07436 2.35973 D22 1.11266 0.00264 -0.01844 0.18134 0.16281 1.27547 D23 -1.95385 0.00172 -0.03586 0.14099 0.10514 -1.84871 D24 -3.11457 0.00071 -0.01627 0.16962 0.15331 -2.96126 D25 0.10211 -0.00021 -0.03369 0.12927 0.09564 0.19775 D26 -0.02528 -0.00045 0.00510 -0.00098 0.00419 -0.02109 D27 3.09245 0.00082 0.00879 0.02932 0.03818 3.13063 D28 -3.08883 -0.00139 -0.01297 -0.04269 -0.05573 3.13862 D29 0.02889 -0.00012 -0.00928 -0.01239 -0.02174 0.00715 Item Value Threshold Converged? Maximum Force 0.010183 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.321558 0.001800 NO RMS Displacement 0.086506 0.001200 NO Predicted change in Energy=-1.189432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476813 0.791936 -2.995501 2 1 0 0.185115 1.519316 -3.420144 3 1 0 -0.307139 -0.232479 -3.268309 4 6 0 -1.802656 2.513581 -1.692185 5 6 0 -1.077190 3.676376 -2.409874 6 1 0 -1.605688 2.582512 -0.625044 7 1 0 -2.873465 2.647992 -1.809813 8 1 0 -1.607261 4.592836 -2.163313 9 1 0 -1.139997 3.543313 -3.482718 10 6 0 0.362032 3.841308 -1.979401 11 1 0 0.532253 3.805301 -0.916831 12 6 0 1.377298 4.038181 -2.796888 13 1 0 1.245999 4.077381 -3.862882 14 1 0 2.380090 4.158701 -2.434010 15 6 0 -1.446446 1.119295 -2.166184 16 1 0 -2.073111 0.342041 -1.761806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071239 0.000000 3 H 1.073611 1.825967 0.000000 4 C 2.533881 2.815251 3.501655 0.000000 5 C 3.003898 2.695731 4.075419 1.547084 0.000000 6 H 3.177984 3.485677 4.073973 1.087353 2.159042 7 H 3.254956 3.636205 4.124361 1.085604 2.155052 8 H 4.051826 3.773429 5.118106 2.140898 1.087046 9 H 2.871805 2.420000 3.872497 2.169210 1.082887 10 C 3.321865 2.738373 4.324906 2.555625 1.511247 11 H 3.797295 3.407757 4.747389 2.778761 2.199114 12 C 3.743698 2.855595 4.614987 3.695521 2.511014 13 H 3.809800 2.804494 4.619595 4.056069 2.769340 14 H 4.451098 3.571656 5.215335 4.555446 3.490846 15 C 1.317239 2.096289 2.083265 1.515122 2.595072 16 H 2.067021 3.039021 2.391293 2.189424 3.539722 6 7 8 9 10 6 H 0.000000 7 H 1.736440 0.000000 8 H 2.531339 2.347478 0.000000 9 H 3.050624 2.570043 1.749475 0.000000 10 C 2.700142 3.452709 2.115829 2.145892 0.000000 11 H 2.480150 3.706170 2.598356 3.073895 1.076720 12 C 3.966621 4.579948 3.101073 2.655565 1.318260 13 H 4.566218 4.819567 3.360852 2.474415 2.093951 14 H 4.652220 5.501973 4.020040 3.724178 2.092837 15 C 2.131073 2.121391 3.477264 2.775435 3.273352 16 H 2.555469 2.441368 4.295053 3.752383 4.268739 11 12 13 14 15 11 H 0.000000 12 C 2.074355 0.000000 13 H 3.043465 1.074765 0.000000 14 H 2.416863 1.073219 1.826048 0.000000 15 C 3.562410 4.109892 4.344919 4.894088 0.000000 16 H 4.415436 5.161217 5.420681 5.903368 1.077197 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 -1.416816 1.391179 0.117971 2 1 0 -0.412583 1.621455 0.411301 3 1 0 -2.101594 2.215479 0.052782 4 6 0 -0.956308 -1.089020 -0.120981 5 6 0 0.446701 -0.931683 0.511693 6 1 0 -0.844270 -1.474172 -1.131646 7 1 0 -1.502401 -1.847534 0.431264 8 1 0 0.826459 -1.929816 0.714630 9 1 0 0.367117 -0.415283 1.460188 10 6 0 1.436198 -0.232282 -0.391413 11 1 0 1.449558 -0.573810 -1.412445 12 6 0 2.264048 0.720412 -0.010823 13 1 0 2.277347 1.088368 0.998904 14 1 0 2.954160 1.176161 -0.694809 15 6 0 -1.805170 0.165142 -0.166869 16 1 0 -2.825715 -0.003327 -0.467634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908080 2.4160947 1.8675488 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 220.9734470276 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002156 -0.001446 -0.004461 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723377. 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) = -231.688848003 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.002070057 0.000435931 0.000576680 2 1 0.000015989 -0.001142056 0.000317470 3 1 0.000224431 0.000131328 -0.000394980 4 6 0.001336299 0.000370062 -0.001504583 5 6 -0.000657215 -0.000008864 0.001964551 6 1 -0.000261864 -0.000355229 0.000698914 7 1 -0.000661429 -0.000145618 -0.000706454 8 1 -0.000455250 0.000350927 -0.000176910 9 1 -0.000063119 0.000416891 -0.000553294 10 6 0.002244445 -0.001052167 -0.002391923 11 1 0.000020993 0.000190300 0.000054080 12 6 -0.001642735 -0.000673089 0.002012238 13 1 0.000192224 0.000241675 -0.000162204 14 1 -0.000066217 0.000689273 -0.000095192 15 6 0.001330056 0.000555236 -0.000022023 16 1 0.000513451 -0.000004600 0.000383632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391923 RMS 0.000908367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844635 RMS 0.000705074 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 Update second derivatives using D2CorX and points 4 5 DE= -1.18D-03 DEPred=-1.19D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 1.4270D+00 1.4394D+00 Trust test= 9.93D-01 RLast= 4.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00239 0.00372 0.01392 0.01586 Eigenvalues --- 0.02664 0.02676 0.02794 0.03022 0.03650 Eigenvalues --- 0.04544 0.05306 0.05468 0.09359 0.09799 Eigenvalues --- 0.12893 0.13331 0.14715 0.15976 0.16000 Eigenvalues --- 0.16016 0.16022 0.16548 0.20940 0.21956 Eigenvalues --- 0.22506 0.27356 0.28482 0.28842 0.36216 Eigenvalues --- 0.36904 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37292 0.37440 0.47199 Eigenvalues --- 0.54086 0.73096 RFO step: Lambda=-5.61942356D-04 EMin= 1.83080708D-03 Quartic linear search produced a step of 0.19860. Iteration 1 RMS(Cart)= 0.06941599 RMS(Int)= 0.00258736 Iteration 2 RMS(Cart)= 0.00485750 RMS(Int)= 0.00005949 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00005913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02435 -0.00089 -0.00073 -0.00196 -0.00269 2.02166 R2 2.02883 0.00001 -0.00003 0.00032 0.00029 2.02913 R3 2.48922 -0.00152 -0.00090 -0.00510 -0.00600 2.48322 R4 2.92356 -0.00039 0.00092 -0.00272 -0.00180 2.92177 R5 2.05480 0.00062 -0.00017 0.00337 0.00319 2.05799 R6 2.05149 0.00071 0.00055 0.00321 0.00376 2.05526 R7 2.86317 -0.00024 0.00143 -0.00455 -0.00312 2.86005 R8 2.05422 0.00048 0.00069 0.00256 0.00324 2.05746 R9 2.04636 0.00050 -0.00053 0.00277 0.00224 2.04860 R10 2.85584 0.00048 0.00013 -0.00100 -0.00088 2.85497 R11 2.03471 0.00005 -0.00020 0.00091 0.00071 2.03541 R12 2.49115 -0.00222 -0.00048 -0.00673 -0.00721 2.48394 R13 2.03101 0.00015 0.00001 0.00100 0.00101 2.03202 R14 2.02809 -0.00002 0.00004 0.00020 0.00025 2.02833 R15 2.03561 -0.00015 -0.00023 0.00017 -0.00006 2.03555 A1 2.03702 -0.00075 -0.00047 -0.00852 -0.00901 2.02801 A2 2.13610 0.00062 -0.00006 0.00596 0.00588 2.14198 A3 2.10999 0.00013 0.00056 0.00245 0.00299 2.11299 A4 1.89936 -0.00051 -0.00400 0.00007 -0.00389 1.89547 A5 1.89569 -0.00072 0.00290 -0.00256 0.00029 1.89599 A6 2.02226 0.00284 0.00240 0.01485 0.01721 2.03948 A7 1.85164 0.00042 -0.00031 -0.00240 -0.00272 1.84892 A8 1.89946 -0.00112 -0.00157 -0.00631 -0.00788 1.89158 A9 1.88803 -0.00108 0.00048 -0.00504 -0.00467 1.88336 A10 1.87526 -0.00042 0.00473 -0.00348 0.00124 1.87649 A11 1.91776 0.00038 -0.00291 0.00377 0.00087 1.91863 A12 1.97846 0.00036 0.00095 0.00245 0.00336 1.98182 A13 1.87552 -0.00018 -0.00067 -0.00619 -0.00684 1.86868 A14 1.88364 0.00018 -0.00049 0.00356 0.00302 1.88666 A15 1.92928 -0.00036 -0.00140 -0.00072 -0.00214 1.92714 A16 2.01309 -0.00037 -0.00060 -0.00544 -0.00627 2.00681 A17 2.18109 0.00082 0.00119 0.00728 0.00824 2.18933 A18 2.08888 -0.00046 -0.00013 -0.00247 -0.00283 2.08604 A19 2.12519 0.00024 -0.00006 0.00356 0.00338 2.12857 A20 2.12552 0.00003 0.00042 0.00191 0.00221 2.12773 A21 2.03243 -0.00026 -0.00032 -0.00521 -0.00565 2.02678 A22 2.21270 0.00204 -0.00044 0.01239 0.01194 2.22464 A23 2.07746 -0.00110 -0.00230 -0.00510 -0.00742 2.07004 A24 1.99302 -0.00095 0.00277 -0.00729 -0.00453 1.98849 D1 0.01291 0.00038 0.00088 0.01644 0.01733 0.03025 D2 -3.12882 0.00028 0.00454 0.00707 0.01161 -3.11722 D3 3.14087 0.00021 0.00249 0.00562 0.00812 -3.13419 D4 -0.00086 0.00011 0.00615 -0.00374 0.00239 0.00153 D5 -1.25033 0.00005 -0.00168 0.08249 0.08080 -1.16953 D6 2.99749 0.00030 -0.00204 0.08980 0.08777 3.08526 D7 0.82924 0.00021 0.00136 0.08606 0.08744 0.91668 D8 0.75814 -0.00011 -0.00258 0.07832 0.07569 0.83383 D9 -1.27723 0.00014 -0.00295 0.08563 0.08266 -1.19457 D10 2.83771 0.00005 0.00046 0.08189 0.08233 2.92003 D11 2.88651 -0.00011 0.00187 0.08008 0.08196 2.96847 D12 0.85114 0.00014 0.00150 0.08739 0.08893 0.94007 D13 -1.31711 0.00006 0.00491 0.08365 0.08859 -1.22851 D14 0.15849 -0.00025 -0.03049 -0.12006 -0.15055 0.00794 D15 -2.98296 -0.00015 -0.03395 -0.11108 -0.14505 -3.12801 D16 -1.98780 -0.00073 -0.02567 -0.12582 -0.15145 -2.13925 D17 1.15393 -0.00063 -0.02913 -0.11684 -0.14595 1.00798 D18 2.29094 -0.00007 -0.02474 -0.11706 -0.14181 2.14913 D19 -0.85052 0.00003 -0.02820 -0.10808 -0.13631 -0.98683 D20 -0.79928 0.00016 0.02622 0.00105 0.02728 -0.77200 D21 2.35973 0.00068 0.01477 0.04362 0.05838 2.41811 D22 1.27547 -0.00003 0.03233 0.00059 0.03293 1.30840 D23 -1.84871 0.00049 0.02088 0.04316 0.06404 -1.78467 D24 -2.96126 -0.00034 0.03045 -0.00517 0.02529 -2.93597 D25 0.19775 0.00019 0.01899 0.03740 0.05639 0.25414 D26 -0.02109 -0.00010 0.00083 -0.01434 -0.01351 -0.03460 D27 3.13063 -0.00086 0.00758 -0.04731 -0.03973 3.09089 D28 3.13862 0.00045 -0.01107 0.02998 0.01892 -3.12565 D29 0.00715 -0.00032 -0.00432 -0.00300 -0.00731 -0.00015 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.242767 0.001800 NO RMS Displacement 0.070728 0.001200 NO Predicted change in Energy=-3.709473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509038 0.765248 -3.008526 2 1 0 0.099137 1.477400 -3.525703 3 1 0 -0.319302 -0.268508 -3.228357 4 6 0 -1.814415 2.518254 -1.720245 5 6 0 -1.066044 3.682593 -2.409291 6 1 0 -1.682063 2.609299 -0.643116 7 1 0 -2.880498 2.635068 -1.901031 8 1 0 -1.578099 4.605339 -2.141448 9 1 0 -1.136089 3.580930 -3.486312 10 6 0 0.378433 3.807121 -1.984500 11 1 0 0.550913 3.712749 -0.925502 12 6 0 1.388632 4.065706 -2.784749 13 1 0 1.258844 4.182164 -3.845812 14 1 0 2.388846 4.187215 -2.414772 15 6 0 -1.423492 1.115373 -2.132200 16 1 0 -1.982743 0.341641 -1.633339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069817 0.000000 3 H 1.073767 1.819808 0.000000 4 C 2.537067 2.829264 3.503684 0.000000 5 C 3.029892 2.732563 4.103619 1.546133 0.000000 6 H 3.220509 3.572559 4.101507 1.089042 2.156574 7 H 3.216612 3.585802 4.092953 1.087595 2.155894 8 H 4.079340 3.809631 5.149788 2.142236 1.088761 9 H 2.923960 2.439708 3.943584 2.169884 1.084074 10 C 3.330050 2.807297 4.317959 2.557262 1.510784 11 H 3.761682 3.458603 4.680900 2.766443 2.194786 12 C 3.813692 2.985152 4.679662 3.713122 2.512603 13 H 3.937229 2.960260 4.762382 4.090422 2.778178 14 H 4.523288 3.717530 5.277258 4.575500 3.491552 15 C 1.314063 2.095546 2.082287 1.513474 2.606754 16 H 2.059706 3.034010 2.383988 2.184842 3.550268 6 7 8 9 10 6 H 0.000000 7 H 1.737602 0.000000 8 H 2.497995 2.374028 0.000000 9 H 3.053836 2.539829 1.747411 0.000000 10 C 2.734910 3.464290 2.118915 2.144849 0.000000 11 H 2.506695 3.726611 2.609202 3.069381 1.077095 12 C 4.017073 4.588371 3.083267 2.664847 1.314445 13 H 4.623862 4.828026 3.336493 2.495281 2.092908 14 H 4.711781 5.517162 3.998274 3.733758 2.090781 15 C 2.125099 2.117966 3.493401 2.827577 3.242569 16 H 2.492634 2.477384 4.312891 3.826660 4.208090 11 12 13 14 15 11 H 0.000000 12 C 2.069578 0.000000 13 H 3.041337 1.075296 0.000000 14 H 2.412684 1.073348 1.823405 0.000000 15 C 3.478614 4.127750 4.420023 4.904078 0.000000 16 H 4.276075 5.153695 5.491133 5.874510 1.077166 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 -1.462316 1.378599 0.153808 2 1 0 -0.497702 1.623767 0.546138 3 1 0 -2.149706 2.195715 0.040706 4 6 0 -0.951915 -1.094042 -0.095687 5 6 0 0.465658 -0.932935 0.500181 6 1 0 -0.863538 -1.531435 -1.089110 7 1 0 -1.499785 -1.818887 0.502060 8 1 0 0.865716 -1.931422 0.668635 9 1 0 0.406932 -0.446387 1.467155 10 6 0 1.420579 -0.191434 -0.405782 11 1 0 1.388115 -0.487482 -1.440884 12 6 0 2.289375 0.715754 -0.018525 13 1 0 2.365472 1.029720 1.007095 14 1 0 2.973934 1.175520 -0.705599 15 6 0 -1.796493 0.157623 -0.198762 16 1 0 -2.778772 -0.010497 -0.607602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7074428 2.3801537 1.8546847 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 220.6361501511 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004246 -0.001954 -0.003337 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723305. 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) = -231.689078913 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.001687488 -0.000467531 -0.001390104 2 1 0.000336000 0.000823020 -0.000457173 3 1 -0.000233139 0.000020412 -0.000034540 4 6 0.000437660 0.001195552 0.001723622 5 6 -0.001036210 -0.001795523 -0.001815834 6 1 -0.000255000 -0.000119356 -0.000400468 7 1 0.000273372 0.000181439 -0.000397122 8 1 0.000174822 -0.000922034 0.000174932 9 1 0.000161069 0.000163477 -0.000247141 10 6 -0.001685175 0.000280578 0.003351495 11 1 0.000306594 -0.000515436 -0.000071225 12 6 0.001472469 0.001401351 -0.002328713 13 1 -0.000092099 -0.000440418 0.000052092 14 1 -0.000093248 -0.000663186 0.000185950 15 6 -0.000996356 0.000544990 0.001477553 16 1 -0.000458248 0.000312664 0.000176675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351495 RMS 0.001003549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002786018 RMS 0.000767195 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 5 6 DE= -2.31D-04 DEPred=-3.71D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 2.4000D+00 1.3659D+00 Trust test= 6.22D-01 RLast= 4.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00240 0.00394 0.01479 0.01613 Eigenvalues --- 0.02664 0.02674 0.02968 0.03210 0.03577 Eigenvalues --- 0.04671 0.05297 0.05462 0.09403 0.09967 Eigenvalues --- 0.12914 0.13408 0.14709 0.15967 0.16000 Eigenvalues --- 0.16008 0.16021 0.16630 0.21005 0.22155 Eigenvalues --- 0.22427 0.27368 0.28152 0.28652 0.36204 Eigenvalues --- 0.36918 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37263 0.37293 0.37422 0.47917 Eigenvalues --- 0.54069 0.81483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.05510870D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76591 0.23409 Iteration 1 RMS(Cart)= 0.01838968 RMS(Int)= 0.00015950 Iteration 2 RMS(Cart)= 0.00031107 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02166 0.00096 0.00063 0.00099 0.00161 2.02328 R2 2.02913 -0.00005 -0.00007 -0.00007 -0.00014 2.02899 R3 2.48322 0.00240 0.00141 0.00151 0.00291 2.48613 R4 2.92177 -0.00195 0.00042 -0.00567 -0.00525 2.91652 R5 2.05799 -0.00044 -0.00075 -0.00002 -0.00076 2.05723 R6 2.05526 -0.00018 -0.00088 0.00078 -0.00010 2.05515 R7 2.86005 -0.00099 0.00073 -0.00325 -0.00252 2.85753 R8 2.05746 -0.00082 -0.00076 -0.00075 -0.00151 2.05595 R9 2.04860 0.00022 -0.00052 0.00106 0.00054 2.04914 R10 2.85497 0.00025 0.00020 0.00098 0.00119 2.85615 R11 2.03541 0.00002 -0.00017 0.00013 -0.00003 2.03538 R12 2.48394 0.00232 0.00169 0.00092 0.00261 2.48655 R13 2.03202 -0.00009 -0.00024 0.00004 -0.00020 2.03182 R14 2.02833 -0.00010 -0.00006 -0.00017 -0.00023 2.02810 R15 2.03555 0.00010 0.00001 0.00006 0.00008 2.03562 A1 2.02801 0.00025 0.00211 -0.00120 0.00090 2.02891 A2 2.14198 -0.00023 -0.00138 0.00086 -0.00053 2.14145 A3 2.11299 -0.00002 -0.00070 0.00047 -0.00024 2.11274 A4 1.89547 0.00104 0.00091 0.00538 0.00630 1.90177 A5 1.89599 0.00039 -0.00007 -0.00265 -0.00275 1.89324 A6 2.03948 -0.00279 -0.00403 -0.00400 -0.00804 2.03144 A7 1.84892 -0.00026 0.00064 0.00142 0.00207 1.85099 A8 1.89158 0.00084 0.00184 0.00234 0.00420 1.89579 A9 1.88336 0.00097 0.00109 -0.00204 -0.00098 1.88238 A10 1.87649 -0.00020 -0.00029 -0.00442 -0.00471 1.87178 A11 1.91863 0.00062 -0.00020 0.00577 0.00557 1.92420 A12 1.98182 -0.00095 -0.00079 -0.00218 -0.00298 1.97885 A13 1.86868 -0.00002 0.00160 -0.00066 0.00094 1.86962 A14 1.88666 0.00047 -0.00071 0.00042 -0.00030 1.88636 A15 1.92714 0.00012 0.00050 0.00086 0.00137 1.92851 A16 2.00681 0.00091 0.00147 0.00221 0.00365 2.01047 A17 2.18933 -0.00131 -0.00193 -0.00213 -0.00409 2.18524 A18 2.08604 0.00043 0.00066 0.00046 0.00110 2.08714 A19 2.12857 -0.00001 -0.00079 0.00076 -0.00007 2.12850 A20 2.12773 -0.00030 -0.00052 -0.00105 -0.00161 2.12613 A21 2.02678 0.00033 0.00132 0.00048 0.00177 2.02855 A22 2.22464 -0.00151 -0.00279 -0.00108 -0.00390 2.22074 A23 2.07004 0.00131 0.00174 0.00268 0.00439 2.07443 A24 1.98849 0.00020 0.00106 -0.00167 -0.00063 1.98786 D1 0.03025 -0.00003 -0.00406 0.00915 0.00511 0.03535 D2 -3.11722 -0.00022 -0.00272 -0.00680 -0.00953 -3.12675 D3 -3.13419 0.00026 -0.00190 0.01563 0.01374 -3.12045 D4 0.00153 0.00006 -0.00056 -0.00033 -0.00090 0.00063 D5 -1.16953 -0.00003 -0.01891 0.01076 -0.00816 -1.17769 D6 3.08526 -0.00022 -0.02055 0.01096 -0.00959 3.07567 D7 0.91668 -0.00016 -0.02047 0.00695 -0.01351 0.90316 D8 0.83383 0.00041 -0.01772 0.01388 -0.00385 0.82998 D9 -1.19457 0.00022 -0.01935 0.01407 -0.00528 -1.19985 D10 2.92003 0.00028 -0.01927 0.01007 -0.00920 2.91083 D11 2.96847 0.00002 -0.01919 0.00613 -0.01306 2.95541 D12 0.94007 -0.00017 -0.02082 0.00632 -0.01449 0.92559 D13 -1.22851 -0.00011 -0.02074 0.00232 -0.01841 -1.24692 D14 0.00794 0.00013 0.03524 -0.05893 -0.02369 -0.01574 D15 -3.12801 0.00031 0.03395 -0.04362 -0.00968 -3.13769 D16 -2.13925 0.00007 0.03545 -0.06514 -0.02968 -2.16893 D17 1.00798 0.00025 0.03417 -0.04982 -0.01567 0.99231 D18 2.14913 -0.00054 0.03320 -0.06694 -0.03373 2.11540 D19 -0.98683 -0.00036 0.03191 -0.05163 -0.01972 -1.00654 D20 -0.77200 0.00047 -0.00639 0.04452 0.03814 -0.73386 D21 2.41811 0.00000 -0.01367 0.03124 0.01757 2.43568 D22 1.30840 -0.00005 -0.00771 0.03792 0.03021 1.33861 D23 -1.78467 -0.00052 -0.01499 0.02464 0.00964 -1.77503 D24 -2.93597 0.00026 -0.00592 0.03785 0.03193 -2.90404 D25 0.25414 -0.00021 -0.01320 0.02456 0.01136 0.26550 D26 -0.03460 -0.00011 0.00316 -0.00171 0.00145 -0.03315 D27 3.09089 0.00077 0.00930 0.01293 0.02222 3.11312 D28 -3.12565 -0.00060 -0.00443 -0.01559 -0.02001 3.13753 D29 -0.00015 0.00028 0.00171 -0.00095 0.00076 0.00061 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.055812 0.001800 NO RMS Displacement 0.018369 0.001200 NO Predicted change in Energy=-7.876560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519310 0.769956 -3.017295 2 1 0 0.069603 1.485642 -3.553310 3 1 0 -0.331315 -0.263086 -3.241573 4 6 0 -1.809827 2.519764 -1.714286 5 6 0 -1.062927 3.672407 -2.418208 6 1 0 -1.680738 2.619739 -0.637962 7 1 0 -2.875015 2.634304 -1.901365 8 1 0 -1.582631 4.594564 -2.166824 9 1 0 -1.122103 3.555868 -3.494660 10 6 0 0.376710 3.810676 -1.979241 11 1 0 0.545905 3.701263 -0.921178 12 6 0 1.390256 4.076528 -2.775131 13 1 0 1.265432 4.189788 -3.837028 14 1 0 2.389716 4.188382 -2.400453 15 6 0 -1.416169 1.117140 -2.119566 16 1 0 -1.964564 0.344657 -1.606824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070672 0.000000 3 H 1.073693 1.820979 0.000000 4 C 2.534777 2.825539 3.501836 0.000000 5 C 3.013079 2.711646 4.086721 1.543356 0.000000 6 H 3.229835 3.584567 4.112227 1.088638 2.158488 7 H 3.204754 3.566388 4.081843 1.087541 2.151382 8 H 4.059751 3.783863 5.130072 2.135697 1.087961 9 H 2.890077 2.389443 3.908171 2.171683 1.084359 10 C 3.335624 2.824499 4.323230 2.552959 1.511412 11 H 3.757786 3.473322 4.676518 2.752169 2.197788 12 C 3.826030 3.010379 4.691868 3.713413 2.511736 13 H 3.943668 2.970338 4.767835 4.092949 2.775246 14 H 4.530846 3.743903 5.284606 4.570697 3.491030 15 C 1.315603 2.097364 2.083466 1.512142 2.596797 16 H 2.063751 3.037843 2.389405 2.183251 3.541922 6 7 8 9 10 6 H 0.000000 7 H 1.738591 0.000000 8 H 2.499395 2.362910 0.000000 9 H 3.057635 2.541766 1.747606 0.000000 10 C 2.729552 3.458849 2.118651 2.146593 0.000000 11 H 2.491554 3.715086 2.623030 3.070212 1.077078 12 C 4.015063 4.586504 3.078385 2.664725 1.315824 13 H 4.623742 4.828004 3.326393 2.493871 2.094021 14 H 4.704849 5.511955 3.999888 3.732323 2.090998 15 C 2.126722 2.116041 3.481726 2.815094 3.238710 16 H 2.489026 2.481565 4.303625 3.819102 4.199232 11 12 13 14 15 11 H 0.000000 12 C 2.071448 0.000000 13 H 3.042788 1.075191 0.000000 14 H 2.413541 1.073226 1.824217 0.000000 15 C 3.458838 4.130831 4.425136 4.898590 0.000000 16 H 4.247279 5.152342 5.494699 5.862067 1.077206 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 -1.466197 1.374462 0.157557 2 1 0 -0.509906 1.615704 0.574268 3 1 0 -2.153976 2.190975 0.043174 4 6 0 -0.949083 -1.094157 -0.094647 5 6 0 0.458604 -0.916332 0.512596 6 1 0 -0.854505 -1.545072 -1.080985 7 1 0 -1.498175 -1.810458 0.512111 8 1 0 0.854651 -1.911102 0.705571 9 1 0 0.393651 -0.407699 1.468058 10 6 0 1.421223 -0.198061 -0.404911 11 1 0 1.376019 -0.494309 -1.439460 12 6 0 2.296884 0.708195 -0.026347 13 1 0 2.372448 1.034612 0.995307 14 1 0 2.973594 1.166452 -0.721961 15 6 0 -1.792480 0.155265 -0.213803 16 1 0 -2.767510 -0.015336 -0.638754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343905 2.3743785 1.8587058 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 220.7404733670 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003031 0.000471 0.000106 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723305. 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) = -231.689137214 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 0.000056375 -0.000082964 -0.000314529 2 1 0.000230683 0.000272076 0.000078435 3 1 0.000061460 0.000025431 0.000140644 4 6 -0.000007084 0.000368094 0.000243651 5 6 -0.000508006 0.000480227 0.000058575 6 1 -0.000015612 0.000177526 -0.000456013 7 1 -0.000003311 -0.000105937 0.000011781 8 1 0.000110360 -0.000004115 -0.000160866 9 1 -0.000015685 0.000053654 0.000280135 10 6 -0.000118672 -0.000903526 0.000721654 11 1 0.000038946 0.000302412 -0.000116917 12 6 0.000494805 -0.000325674 -0.000767543 13 1 -0.000120382 0.000166058 0.000122784 14 1 -0.000050738 0.000128043 0.000103901 15 6 -0.000352947 -0.000448118 -0.000017481 16 1 0.000199808 -0.000103188 0.000071791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903526 RMS 0.000295472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000834434 RMS 0.000262373 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 5 6 7 DE= -5.83D-05 DEPred=-7.88D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 2.4000D+00 2.9919D-01 Trust test= 7.40D-01 RLast= 9.97D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00269 0.00426 0.01553 0.01632 Eigenvalues --- 0.02665 0.02695 0.02955 0.03564 0.03605 Eigenvalues --- 0.04994 0.05341 0.05600 0.09388 0.09894 Eigenvalues --- 0.12761 0.13367 0.14780 0.15955 0.16001 Eigenvalues --- 0.16008 0.16020 0.16719 0.20927 0.22186 Eigenvalues --- 0.22383 0.27588 0.28018 0.29012 0.36183 Eigenvalues --- 0.36921 0.37137 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37285 0.37694 0.47448 Eigenvalues --- 0.54139 0.74505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.83390513D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72639 0.20760 0.06600 Iteration 1 RMS(Cart)= 0.01888366 RMS(Int)= 0.00013965 Iteration 2 RMS(Cart)= 0.00021570 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02328 0.00027 -0.00026 0.00050 0.00024 2.02352 R2 2.02899 -0.00004 0.00002 -0.00004 -0.00003 2.02896 R3 2.48613 0.00025 -0.00040 0.00036 -0.00004 2.48609 R4 2.91652 -0.00027 0.00155 -0.00180 -0.00024 2.91628 R5 2.05723 -0.00044 0.00000 -0.00079 -0.00080 2.05643 R6 2.05515 -0.00001 -0.00022 0.00039 0.00017 2.05533 R7 2.85753 0.00037 0.00089 0.00048 0.00138 2.85891 R8 2.05595 -0.00009 0.00020 -0.00039 -0.00019 2.05576 R9 2.04914 -0.00028 -0.00030 -0.00005 -0.00035 2.04879 R10 2.85615 0.00019 -0.00027 0.00098 0.00071 2.85686 R11 2.03538 -0.00014 -0.00004 -0.00021 -0.00024 2.03514 R12 2.48655 0.00057 -0.00024 0.00077 0.00053 2.48708 R13 2.03182 -0.00009 -0.00001 -0.00020 -0.00021 2.03161 R14 2.02810 0.00000 0.00005 -0.00003 0.00002 2.02812 R15 2.03562 0.00001 -0.00002 0.00015 0.00013 2.03576 A1 2.02891 0.00012 0.00035 0.00022 0.00057 2.02948 A2 2.14145 -0.00015 -0.00024 -0.00005 -0.00030 2.14115 A3 2.11274 0.00003 -0.00013 -0.00022 -0.00036 2.11239 A4 1.90177 0.00008 -0.00147 0.00077 -0.00070 1.90107 A5 1.89324 0.00031 0.00073 -0.00093 -0.00020 1.89304 A6 2.03144 -0.00083 0.00106 -0.00056 0.00051 2.03195 A7 1.85099 -0.00009 -0.00039 0.00069 0.00030 1.85129 A8 1.89579 0.00029 -0.00063 0.00122 0.00059 1.89638 A9 1.88238 0.00031 0.00058 -0.00109 -0.00051 1.88187 A10 1.87178 0.00038 0.00121 -0.00015 0.00106 1.87284 A11 1.92420 0.00004 -0.00158 0.00111 -0.00047 1.92373 A12 1.97885 -0.00056 0.00059 -0.00013 0.00046 1.97931 A13 1.86962 -0.00013 0.00019 -0.00030 -0.00011 1.86952 A14 1.88636 0.00028 -0.00012 0.00089 0.00078 1.88714 A15 1.92851 0.00004 -0.00023 -0.00140 -0.00163 1.92687 A16 2.01047 0.00033 -0.00059 0.00167 0.00110 2.01157 A17 2.18524 -0.00046 0.00057 -0.00181 -0.00122 2.18402 A18 2.08714 0.00012 -0.00011 0.00014 0.00004 2.08718 A19 2.12850 -0.00008 -0.00020 -0.00011 -0.00030 2.12820 A20 2.12613 -0.00005 0.00029 -0.00075 -0.00045 2.12568 A21 2.02855 0.00013 -0.00011 0.00085 0.00075 2.02930 A22 2.22074 -0.00069 0.00028 -0.00013 0.00016 2.22090 A23 2.07443 0.00021 -0.00071 0.00063 -0.00007 2.07436 A24 1.98786 0.00048 0.00047 -0.00050 -0.00002 1.98783 D1 0.03535 0.00008 -0.00254 0.00329 0.00075 0.03610 D2 -3.12675 0.00027 0.00184 0.00362 0.00546 -3.12129 D3 -3.12045 -0.00022 -0.00430 -0.00111 -0.00541 -3.12586 D4 0.00063 -0.00003 0.00009 -0.00078 -0.00069 -0.00006 D5 -1.17769 -0.00001 -0.00310 0.01798 0.01489 -1.16280 D6 3.07567 -0.00009 -0.00317 0.01784 0.01467 3.09034 D7 0.90316 0.00025 -0.00207 0.01892 0.01684 0.92000 D8 0.82998 0.00008 -0.00394 0.01870 0.01476 0.84474 D9 -1.19985 0.00000 -0.00401 0.01855 0.01455 -1.18530 D10 2.91083 0.00035 -0.00292 0.01963 0.01672 2.92755 D11 2.95541 0.00015 -0.00184 0.01613 0.01429 2.96970 D12 0.92559 0.00007 -0.00191 0.01598 0.01408 0.93966 D13 -1.24692 0.00041 -0.00081 0.01706 0.01625 -1.23067 D14 -0.01574 0.00004 0.01642 0.00351 0.01992 0.00418 D15 -3.13769 -0.00015 0.01222 0.00318 0.01541 -3.12228 D16 -2.16893 0.00031 0.01812 0.00189 0.02000 -2.14893 D17 0.99231 0.00012 0.01392 0.00156 0.01549 1.00779 D18 2.11540 0.00011 0.01859 0.00103 0.01962 2.13502 D19 -1.00654 -0.00007 0.01439 0.00071 0.01510 -0.99144 D20 -0.73386 -0.00034 -0.01224 0.01468 0.00245 -0.73142 D21 2.43568 -0.00025 -0.00866 0.01428 0.00562 2.44130 D22 1.33861 -0.00003 -0.01044 0.01501 0.00457 1.34318 D23 -1.77503 0.00006 -0.00687 0.01461 0.00775 -1.76728 D24 -2.90404 0.00000 -0.01041 0.01440 0.00399 -2.90005 D25 0.26550 0.00009 -0.00683 0.01400 0.00717 0.27267 D26 -0.03315 0.00012 0.00050 0.00072 0.00122 -0.03193 D27 3.11312 -0.00017 -0.00346 0.00152 -0.00194 3.11118 D28 3.13753 0.00022 0.00423 0.00028 0.00451 -3.14115 D29 0.00061 -0.00008 0.00027 0.00108 0.00135 0.00196 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.063563 0.001800 NO RMS Displacement 0.018872 0.001200 NO Predicted change in Energy=-1.619883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505551 0.773286 -3.003431 2 1 0 0.099992 1.489820 -3.519674 3 1 0 -0.315234 -0.259373 -3.227443 4 6 0 -1.815956 2.521323 -1.716543 5 6 0 -1.065993 3.675931 -2.413672 6 1 0 -1.691829 2.619081 -0.639857 7 1 0 -2.880304 2.636315 -1.908593 8 1 0 -1.577329 4.599401 -2.150650 9 1 0 -1.132639 3.569885 -3.490588 10 6 0 0.378371 3.799473 -1.984663 11 1 0 0.556589 3.675405 -0.929834 12 6 0 1.385851 4.072789 -2.786174 13 1 0 1.250981 4.204575 -3.844590 14 1 0 2.389023 4.175175 -2.418751 15 6 0 -1.420779 1.118930 -2.123860 16 1 0 -1.982170 0.345575 -1.626580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070798 0.000000 3 H 1.073679 1.821397 0.000000 4 C 2.535522 2.825976 3.502464 0.000000 5 C 3.014507 2.713271 4.088090 1.543228 0.000000 6 H 3.225011 3.574800 4.108054 1.088217 2.157550 7 H 3.210763 3.576619 4.087048 1.087632 2.151193 8 H 4.063877 3.789080 5.134204 2.136305 1.087862 9 H 2.907151 2.418036 3.924362 2.171092 1.084175 10 C 3.313157 2.787158 4.301142 2.553552 1.511787 11 H 3.721590 3.419435 4.639133 2.753140 2.198760 12 C 3.809373 2.977111 4.675044 3.715202 2.511532 13 H 3.945466 2.966521 4.770821 4.094878 2.774051 14 H 4.504804 3.696327 5.256635 4.572764 3.490904 15 C 1.315583 2.097284 2.083230 1.512871 2.597714 16 H 2.063749 3.037844 2.389017 2.183941 3.542621 6 7 8 9 10 6 H 0.000000 7 H 1.738523 0.000000 8 H 2.493446 2.368552 0.000000 9 H 3.056696 2.535467 1.747308 0.000000 10 C 2.736340 3.460880 2.119481 2.145617 0.000000 11 H 2.501057 3.721546 2.626360 3.069542 1.076949 12 C 4.023935 4.586250 3.075979 2.663063 1.316107 13 H 4.630792 4.824422 3.320340 2.491946 2.094011 14 H 4.715851 5.513090 3.997975 3.730592 2.091006 15 C 2.127483 2.116367 3.484093 2.821020 3.231351 16 H 2.495346 2.476624 4.305064 3.820000 4.198784 11 12 13 14 15 11 H 0.000000 12 C 2.071615 0.000000 13 H 3.042696 1.075081 0.000000 14 H 2.413392 1.073237 1.824560 0.000000 15 C 3.445467 4.128089 4.429495 4.893076 0.000000 16 H 4.244822 5.155613 5.501338 5.865211 1.077276 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 -1.448047 1.381517 0.156723 2 1 0 -0.479598 1.616722 0.548378 3 1 0 -2.130400 2.203651 0.050529 4 6 0 -0.956675 -1.093016 -0.096489 5 6 0 0.456868 -0.929374 0.500730 6 1 0 -0.872415 -1.538304 -1.085849 7 1 0 -1.506153 -1.809198 0.510226 8 1 0 0.853985 -1.927815 0.670595 9 1 0 0.401324 -0.439539 1.466345 10 6 0 1.411973 -0.192022 -0.410087 11 1 0 1.356073 -0.463172 -1.450842 12 6 0 2.295919 0.700626 -0.017716 13 1 0 2.384693 0.998869 1.011347 14 1 0 2.967900 1.172603 -0.708742 15 6 0 -1.792957 0.163369 -0.200923 16 1 0 -2.777887 -0.000413 -0.605416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7232199 2.3866947 1.8619176 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 220.8293476657 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003721 -0.001070 0.002300 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723335. 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) = -231.689152535 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000413400 0.000024844 -0.000226923 2 1 -0.000068990 0.000116463 -0.000017191 3 1 -0.000055432 -0.000001994 0.000002318 4 6 -0.000180072 0.000138302 -0.000186051 5 6 -0.000107484 0.000153797 -0.000081614 6 1 0.000017341 0.000046500 -0.000117704 7 1 0.000089552 -0.000012224 0.000062592 8 1 0.000070152 -0.000007362 -0.000037194 9 1 -0.000042416 -0.000079579 0.000087974 10 6 -0.000097049 -0.000308797 0.000568054 11 1 0.000032028 0.000104491 -0.000053077 12 6 0.000252299 -0.000140729 -0.000366085 13 1 -0.000057999 0.000026685 0.000023622 14 1 -0.000027708 0.000097590 0.000037406 15 6 -0.000356815 -0.000133704 0.000299243 16 1 0.000119195 -0.000024283 0.000004629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568054 RMS 0.000167641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566666 RMS 0.000154665 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.53D-05 DEPred=-1.62D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 2.4000D+00 1.9604D-01 Trust test= 9.46D-01 RLast= 6.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00185 0.00339 0.00505 0.01547 0.01617 Eigenvalues --- 0.02668 0.02750 0.03166 0.03377 0.03631 Eigenvalues --- 0.04949 0.05331 0.05496 0.09392 0.09888 Eigenvalues --- 0.12703 0.13423 0.14489 0.15968 0.16000 Eigenvalues --- 0.16006 0.16020 0.16833 0.20271 0.22187 Eigenvalues --- 0.22618 0.27227 0.28110 0.28891 0.35935 Eigenvalues --- 0.36811 0.37116 0.37202 0.37230 0.37230 Eigenvalues --- 0.37231 0.37273 0.37286 0.37516 0.41810 Eigenvalues --- 0.54116 0.64399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.03634800D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88992 0.07008 0.02794 0.01206 Iteration 1 RMS(Cart)= 0.00576361 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02352 0.00005 -0.00006 0.00022 0.00016 2.02368 R2 2.02896 -0.00001 0.00000 -0.00002 -0.00002 2.02894 R3 2.48609 0.00033 -0.00004 0.00044 0.00040 2.48649 R4 2.91628 -0.00019 0.00026 -0.00100 -0.00074 2.91554 R5 2.05643 -0.00011 0.00008 -0.00061 -0.00053 2.05590 R6 2.05533 -0.00010 -0.00006 -0.00001 -0.00007 2.05526 R7 2.85891 0.00001 -0.00001 0.00056 0.00054 2.85945 R8 2.05576 -0.00005 0.00004 -0.00022 -0.00017 2.05559 R9 2.04879 -0.00008 -0.00001 -0.00021 -0.00022 2.04857 R10 2.85686 0.00014 -0.00011 0.00091 0.00080 2.85766 R11 2.03514 -0.00006 0.00002 -0.00025 -0.00023 2.03491 R12 2.48708 0.00031 -0.00008 0.00066 0.00059 2.48767 R13 2.03161 -0.00001 0.00002 -0.00013 -0.00012 2.03149 R14 2.02812 0.00000 0.00000 -0.00001 0.00000 2.02812 R15 2.03576 -0.00004 -0.00002 -0.00001 -0.00003 2.03573 A1 2.02948 0.00010 0.00001 0.00072 0.00073 2.03021 A2 2.14115 -0.00012 -0.00002 -0.00056 -0.00058 2.14058 A3 2.11239 0.00002 0.00001 -0.00014 -0.00013 2.11226 A4 1.90107 0.00006 -0.00013 -0.00053 -0.00066 1.90042 A5 1.89304 0.00023 0.00013 0.00080 0.00093 1.89397 A6 2.03195 -0.00057 0.00006 -0.00133 -0.00128 2.03067 A7 1.85129 -0.00007 -0.00008 0.00020 0.00012 1.85141 A8 1.89638 0.00020 -0.00014 0.00078 0.00064 1.89701 A9 1.88187 0.00019 0.00015 0.00022 0.00037 1.88225 A10 1.87284 0.00019 0.00006 0.00110 0.00116 1.87400 A11 1.92373 -0.00008 -0.00018 -0.00063 -0.00082 1.92292 A12 1.97931 -0.00023 0.00003 -0.00030 -0.00028 1.97903 A13 1.86952 -0.00002 0.00006 0.00007 0.00013 1.86965 A14 1.88714 0.00004 -0.00011 0.00042 0.00031 1.88745 A15 1.92687 0.00012 0.00015 -0.00056 -0.00041 1.92646 A16 2.01157 0.00020 -0.00019 0.00149 0.00130 2.01286 A17 2.18402 -0.00030 0.00020 -0.00183 -0.00163 2.18240 A18 2.08718 0.00009 -0.00001 0.00022 0.00021 2.08739 A19 2.12820 -0.00006 -0.00001 -0.00039 -0.00040 2.12780 A20 2.12568 0.00000 0.00009 -0.00032 -0.00023 2.12545 A21 2.02930 0.00005 -0.00009 0.00072 0.00063 2.02993 A22 2.22090 -0.00053 -0.00001 -0.00143 -0.00144 2.21946 A23 2.07436 0.00019 -0.00008 0.00057 0.00049 2.07485 A24 1.98783 0.00034 0.00008 0.00086 0.00095 1.98878 D1 0.03610 -0.00007 -0.00050 -0.00095 -0.00144 0.03466 D2 -3.12129 -0.00004 -0.00036 -0.00050 -0.00086 -3.12215 D3 -3.12586 0.00002 -0.00005 -0.00013 -0.00018 -3.12604 D4 -0.00006 0.00004 0.00008 0.00032 0.00040 0.00034 D5 -1.16280 -0.00004 -0.00229 0.00000 -0.00229 -1.16509 D6 3.09034 -0.00008 -0.00229 -0.00037 -0.00266 3.08767 D7 0.92000 0.00000 -0.00237 0.00109 -0.00128 0.91872 D8 0.84474 0.00002 -0.00238 0.00039 -0.00200 0.84274 D9 -1.18530 -0.00002 -0.00239 0.00001 -0.00237 -1.18768 D10 2.92755 0.00006 -0.00247 0.00147 -0.00099 2.92656 D11 2.96970 0.00006 -0.00204 0.00038 -0.00166 2.96804 D12 0.93966 0.00002 -0.00204 0.00000 -0.00204 0.93762 D13 -1.23067 0.00010 -0.00212 0.00146 -0.00066 -1.23133 D14 0.00418 -0.00010 0.00057 -0.00952 -0.00895 -0.00477 D15 -3.12228 -0.00013 0.00044 -0.00995 -0.00951 -3.13179 D16 -2.14893 0.00007 0.00081 -0.00848 -0.00767 -2.15659 D17 1.00779 0.00005 0.00068 -0.00890 -0.00822 0.99957 D18 2.13502 -0.00004 0.00090 -0.00922 -0.00832 2.12670 D19 -0.99144 -0.00007 0.00077 -0.00965 -0.00888 -1.00032 D20 -0.73142 -0.00017 -0.00212 -0.00354 -0.00566 -0.73708 D21 2.44130 -0.00014 -0.00203 0.00087 -0.00116 2.44014 D22 1.34318 -0.00005 -0.00211 -0.00206 -0.00417 1.33901 D23 -1.76728 -0.00001 -0.00201 0.00234 0.00033 -1.76695 D24 -2.90005 0.00002 -0.00202 -0.00204 -0.00406 -2.90411 D25 0.27267 0.00005 -0.00192 0.00237 0.00044 0.27311 D26 -0.03193 0.00002 -0.00003 -0.00054 -0.00057 -0.03250 D27 3.11118 -0.00011 -0.00020 -0.00483 -0.00502 3.10616 D28 -3.14115 0.00005 0.00008 0.00402 0.00410 -3.13705 D29 0.00196 -0.00007 -0.00009 -0.00027 -0.00036 0.00160 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.020175 0.001800 NO RMS Displacement 0.005762 0.001200 NO Predicted change in Energy=-4.378744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508523 0.775262 -3.007659 2 1 0 0.089316 1.493916 -3.530074 3 1 0 -0.315369 -0.257050 -3.230792 4 6 0 -1.816243 2.521382 -1.716329 5 6 0 -1.065307 3.674577 -2.413878 6 1 0 -1.692746 2.620878 -0.640014 7 1 0 -2.880482 2.635610 -1.909234 8 1 0 -1.577028 4.598902 -2.155018 9 1 0 -1.129161 3.565130 -3.490503 10 6 0 0.378567 3.798807 -1.981936 11 1 0 0.555231 3.682148 -0.926125 12 6 0 1.386793 4.069657 -2.783856 13 1 0 1.252235 4.197683 -3.842710 14 1 0 2.388973 4.177476 -2.415284 15 6 0 -1.419320 1.118800 -2.122363 16 1 0 -1.973913 0.344415 -1.619126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070884 0.000000 3 H 1.073669 1.821873 0.000000 4 C 2.535074 2.824272 3.502271 0.000000 5 C 3.011414 2.708197 4.085027 1.542835 0.000000 6 H 3.227138 3.577462 4.109959 1.087936 2.156514 7 H 3.208367 3.570754 4.085805 1.087596 2.151506 8 H 4.060655 3.782647 5.131212 2.136764 1.087769 9 H 2.898568 2.403369 3.916474 2.170066 1.084056 10 C 3.313738 2.791580 4.300135 2.553342 1.512210 11 H 3.730193 3.433072 4.646149 2.756028 2.199911 12 C 3.807275 2.979048 4.670920 3.714325 2.511128 13 H 3.938342 2.959810 4.761981 4.092315 2.772400 14 H 4.507932 3.705762 5.257712 4.573295 3.490696 15 C 1.315795 2.097223 2.083335 1.513158 2.596594 16 H 2.064223 3.038089 2.389559 2.184833 3.542200 6 7 8 9 10 6 H 0.000000 7 H 1.738348 0.000000 8 H 2.494234 2.369371 0.000000 9 H 3.055246 2.536049 1.747223 0.000000 10 C 2.734705 3.461172 2.120015 2.145606 0.000000 11 H 2.502310 3.723691 2.626242 3.070326 1.076827 12 C 4.022260 4.585966 3.075674 2.661564 1.316417 13 H 4.627795 4.822629 3.318736 2.489020 2.094010 14 H 4.715402 5.513673 3.996812 3.729388 2.091151 15 C 2.127994 2.116868 3.483826 2.817894 3.230256 16 H 2.493993 2.481049 4.306432 3.819511 4.195071 11 12 13 14 15 11 H 0.000000 12 C 2.071912 0.000000 13 H 3.042705 1.075020 0.000000 14 H 2.413618 1.073236 1.824863 0.000000 15 C 3.449723 4.125457 4.424513 4.893301 0.000000 16 H 4.244677 5.150569 5.495455 5.861825 1.077262 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 -1.447738 1.380657 0.157745 2 1 0 -0.482366 1.612793 0.558945 3 1 0 -2.127896 2.204019 0.047180 4 6 0 -0.956571 -1.093511 -0.094933 5 6 0 0.455832 -0.927090 0.503198 6 1 0 -0.870251 -1.542244 -1.082249 7 1 0 -1.507314 -1.807394 0.513276 8 1 0 0.853316 -1.924123 0.679764 9 1 0 0.398283 -0.431389 1.465563 10 6 0 1.412124 -0.193899 -0.410430 11 1 0 1.362179 -0.473071 -1.449239 12 6 0 2.294294 0.701593 -0.019502 13 1 0 2.379207 1.004640 1.008418 14 1 0 2.970717 1.167657 -0.710206 15 6 0 -1.791715 0.163502 -0.204927 16 1 0 -2.773227 0.001609 -0.618351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219365 2.3880022 1.8636428 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 220.8511292895 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000872 0.000262 -0.000005 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723335. 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) = -231.689156708 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000083715 0.000071388 -0.000068514 2 1 -0.000007785 -0.000042554 0.000040669 3 1 -0.000009725 0.000023946 -0.000039746 4 6 -0.000206950 -0.000035462 -0.000193002 5 6 0.000106757 -0.000006521 -0.000073032 6 1 0.000006313 -0.000062637 0.000068179 7 1 0.000060122 0.000004033 0.000031661 8 1 0.000061091 0.000000562 0.000023214 9 1 -0.000032274 0.000053132 -0.000003199 10 6 -0.000039606 0.000204473 -0.000024023 11 1 -0.000019600 -0.000082918 -0.000013596 12 6 -0.000060811 0.000027240 0.000101218 13 1 0.000013891 -0.000081477 -0.000027129 14 1 0.000016360 -0.000066322 -0.000041293 15 6 -0.000076952 -0.000010011 0.000239901 16 1 0.000105455 0.000003127 -0.000021307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239901 RMS 0.000078694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240302 RMS 0.000071933 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -4.17D-06 DEPred=-4.38D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 2.4000D+00 7.3940D-02 Trust test= 9.53D-01 RLast= 2.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00166 0.00315 0.00526 0.01549 0.01751 Eigenvalues --- 0.02681 0.02757 0.03210 0.03611 0.04457 Eigenvalues --- 0.04887 0.05318 0.05392 0.09320 0.09928 Eigenvalues --- 0.13092 0.13430 0.14935 0.15966 0.15991 Eigenvalues --- 0.16017 0.16076 0.16607 0.20199 0.22280 Eigenvalues --- 0.22621 0.26644 0.28416 0.29023 0.32265 Eigenvalues --- 0.36539 0.37191 0.37220 0.37230 0.37231 Eigenvalues --- 0.37240 0.37285 0.37332 0.37871 0.38282 Eigenvalues --- 0.54435 0.62067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.08721408D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00249 0.11645 -0.07779 -0.03181 -0.00934 Iteration 1 RMS(Cart)= 0.00507274 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02368 -0.00005 0.00007 -0.00011 -0.00004 2.02364 R2 2.02894 -0.00002 -0.00001 0.00001 0.00000 2.02894 R3 2.48649 0.00008 0.00006 -0.00004 0.00002 2.48651 R4 2.91554 0.00008 -0.00026 0.00008 -0.00018 2.91535 R5 2.05590 0.00006 -0.00010 0.00010 0.00000 2.05590 R6 2.05526 -0.00006 0.00005 -0.00002 0.00003 2.05529 R7 2.85945 -0.00006 0.00003 -0.00008 -0.00005 2.85941 R8 2.05559 -0.00002 -0.00005 0.00003 -0.00003 2.05556 R9 2.04857 0.00000 0.00000 0.00008 0.00008 2.04865 R10 2.85766 -0.00009 0.00013 -0.00017 -0.00005 2.85762 R11 2.03491 -0.00001 -0.00002 -0.00003 -0.00006 2.03485 R12 2.48767 -0.00007 0.00010 -0.00018 -0.00008 2.48759 R13 2.03149 0.00002 -0.00002 0.00005 0.00002 2.03152 R14 2.02812 -0.00001 0.00000 0.00003 0.00002 2.02815 R15 2.03573 -0.00007 0.00002 -0.00007 -0.00005 2.03568 A1 2.03021 -0.00002 0.00002 -0.00025 -0.00023 2.02998 A2 2.14058 -0.00001 0.00000 0.00010 0.00010 2.14068 A3 2.11226 0.00003 -0.00002 0.00014 0.00012 2.11237 A4 1.90042 0.00011 0.00014 -0.00019 -0.00005 1.90036 A5 1.89397 0.00007 -0.00013 0.00059 0.00046 1.89443 A6 2.03067 -0.00024 -0.00011 0.00001 -0.00010 2.03057 A7 1.85141 -0.00004 0.00010 -0.00065 -0.00055 1.85086 A8 1.89701 -0.00002 0.00017 -0.00042 -0.00024 1.89677 A9 1.88225 0.00013 -0.00014 0.00059 0.00044 1.88269 A10 1.87400 0.00011 -0.00005 0.00039 0.00034 1.87434 A11 1.92292 0.00004 0.00018 0.00007 0.00025 1.92317 A12 1.97903 -0.00019 -0.00004 -0.00003 -0.00007 1.97896 A13 1.86965 -0.00003 -0.00004 -0.00041 -0.00045 1.86920 A14 1.88745 0.00003 0.00011 -0.00054 -0.00043 1.88702 A15 1.92646 0.00006 -0.00016 0.00048 0.00032 1.92678 A16 2.01286 -0.00003 0.00023 -0.00008 0.00014 2.01300 A17 2.18240 0.00000 -0.00024 -0.00011 -0.00035 2.18205 A18 2.08739 0.00003 0.00002 0.00025 0.00027 2.08766 A19 2.12780 -0.00002 -0.00001 -0.00003 -0.00004 2.12776 A20 2.12545 0.00004 -0.00010 0.00035 0.00024 2.12569 A21 2.02993 -0.00002 0.00011 -0.00031 -0.00020 2.02973 A22 2.21946 -0.00019 -0.00003 -0.00018 -0.00021 2.21925 A23 2.07485 0.00003 0.00010 -0.00010 0.00000 2.07486 A24 1.98878 0.00016 -0.00007 0.00027 0.00020 1.98898 D1 0.03466 0.00002 0.00046 0.00033 0.00078 0.03544 D2 -3.12215 0.00003 0.00036 -0.00053 -0.00017 -3.12231 D3 -3.12604 0.00003 0.00000 0.00026 0.00026 -3.12578 D4 0.00034 0.00004 -0.00010 -0.00059 -0.00069 -0.00035 D5 -1.16509 -0.00001 0.00218 0.00384 0.00603 -1.15906 D6 3.08767 -0.00005 0.00216 0.00407 0.00624 3.09391 D7 0.91872 -0.00002 0.00226 0.00341 0.00567 0.92440 D8 0.84274 0.00004 0.00230 0.00330 0.00560 0.84834 D9 -1.18768 0.00000 0.00228 0.00353 0.00580 -1.18187 D10 2.92656 0.00004 0.00238 0.00287 0.00524 2.93180 D11 2.96804 0.00010 0.00192 0.00455 0.00647 2.97451 D12 0.93762 0.00006 0.00190 0.00477 0.00668 0.94430 D13 -1.23133 0.00010 0.00200 0.00412 0.00612 -1.22522 D14 -0.00477 -0.00003 -0.00003 -0.00835 -0.00839 -0.01316 D15 -3.13179 -0.00004 0.00006 -0.00753 -0.00747 -3.13926 D16 -2.15659 0.00001 -0.00028 -0.00777 -0.00804 -2.16464 D17 0.99957 0.00001 -0.00019 -0.00694 -0.00713 0.99244 D18 2.12670 0.00000 -0.00040 -0.00710 -0.00750 2.11919 D19 -1.00032 -0.00001 -0.00031 -0.00628 -0.00659 -1.00691 D20 -0.73708 -0.00002 0.00210 -0.00591 -0.00381 -0.74089 D21 2.44014 -0.00011 0.00193 -0.00775 -0.00581 2.43433 D22 1.33901 0.00002 0.00208 -0.00581 -0.00372 1.33529 D23 -1.76695 -0.00008 0.00192 -0.00764 -0.00572 -1.77267 D24 -2.90411 0.00003 0.00201 -0.00635 -0.00434 -2.90845 D25 0.27311 -0.00007 0.00185 -0.00819 -0.00634 0.26678 D26 -0.03250 -0.00002 0.00008 0.00000 0.00008 -0.03242 D27 3.10616 0.00011 0.00030 0.00165 0.00195 3.10810 D28 -3.13705 -0.00012 -0.00010 -0.00190 -0.00200 -3.13905 D29 0.00160 0.00001 0.00012 -0.00025 -0.00013 0.00147 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.015363 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-2.213538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506850 0.778422 -3.008815 2 1 0 0.086255 1.498355 -3.534807 3 1 0 -0.309767 -0.253522 -3.230207 4 6 0 -1.817810 2.521920 -1.717515 5 6 0 -1.066572 3.676256 -2.412636 6 1 0 -1.698580 2.622147 -0.640786 7 1 0 -2.881682 2.633781 -1.913886 8 1 0 -1.577191 4.600474 -2.151292 9 1 0 -1.131292 3.569910 -3.489563 10 6 0 0.377525 3.798571 -1.980975 11 1 0 0.554219 3.682977 -0.925083 12 6 0 1.386106 4.064584 -2.784000 13 1 0 1.251497 4.189553 -3.843225 14 1 0 2.388988 4.169675 -2.416511 15 6 0 -1.416034 1.120042 -2.121110 16 1 0 -1.965790 0.344448 -1.614493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070862 0.000000 3 H 1.073669 1.821727 0.000000 4 C 2.534927 2.824128 3.502215 0.000000 5 C 3.011007 2.707681 4.084647 1.542739 0.000000 6 H 3.229103 3.581048 4.111372 1.087938 2.156393 7 H 3.206408 3.567244 4.084602 1.087611 2.151774 8 H 4.060671 3.782104 5.131442 2.136925 1.087754 9 H 2.900595 2.403291 3.919286 2.170194 1.084099 10 C 3.310570 2.791098 4.295627 2.553183 1.512186 11 H 3.728840 3.435436 4.642854 2.757267 2.199959 12 C 3.799037 2.973021 4.660593 3.712449 2.510844 13 H 3.927320 2.948806 4.749132 4.089045 2.771913 14 H 4.498589 3.699880 5.245003 4.571744 3.490611 15 C 1.315803 2.097268 2.083411 1.513134 2.596410 16 H 2.064212 3.038090 2.389667 2.184924 3.542114 6 7 8 9 10 6 H 0.000000 7 H 1.738002 0.000000 8 H 2.492015 2.371906 0.000000 9 H 3.055422 2.534356 1.746956 0.000000 10 C 2.736839 3.461743 2.119663 2.145845 0.000000 11 H 2.506249 3.726118 2.624556 3.070877 1.076796 12 C 4.023589 4.584573 3.077113 2.660792 1.316377 13 H 4.627670 4.819330 3.321591 2.487311 2.093960 14 H 4.717653 5.512854 3.998312 3.728744 2.091266 15 C 2.127795 2.117186 3.484292 2.820566 3.226609 16 H 2.491470 2.483857 4.307310 3.823072 4.190035 11 12 13 14 15 11 H 0.000000 12 C 2.072011 0.000000 13 H 3.042756 1.075033 0.000000 14 H 2.414044 1.073249 1.824772 0.000000 15 C 3.446884 4.118463 4.416254 4.885255 0.000000 16 H 4.239281 5.142213 5.486621 5.851468 1.077236 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 -1.443370 1.381490 0.159596 2 1 0 -0.479526 1.610371 0.566245 3 1 0 -2.120388 2.207086 0.046445 4 6 0 -0.957890 -1.093593 -0.093637 5 6 0 0.455540 -0.929931 0.502580 6 1 0 -0.873916 -1.545433 -1.079740 7 1 0 -1.510538 -1.804272 0.516621 8 1 0 0.852793 -1.927593 0.675985 9 1 0 0.400227 -0.436915 1.466503 10 6 0 1.410985 -0.195541 -0.410931 11 1 0 1.361730 -0.474786 -1.449722 12 6 0 2.290223 0.702677 -0.019787 13 1 0 2.372902 1.007034 1.007941 14 1 0 2.965323 1.171165 -0.710166 15 6 0 -1.788819 0.165891 -0.206907 16 1 0 -2.768624 0.007389 -0.625591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7096419 2.3947186 1.8667597 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 220.9016626220 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000046 0.000334 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723335. 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) = -231.689159228 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000112067 0.000040353 -0.000039519 2 1 -0.000026035 -0.000049902 0.000046235 3 1 -0.000038057 0.000014932 -0.000040482 4 6 -0.000170955 -0.000053213 -0.000020029 5 6 0.000080351 0.000145515 -0.000093949 6 1 0.000066140 -0.000051897 0.000065919 7 1 0.000067114 0.000010916 -0.000031284 8 1 -0.000030610 -0.000019205 0.000032283 9 1 0.000036707 0.000003365 0.000023313 10 6 -0.000049781 0.000043300 -0.000126775 11 1 -0.000031456 -0.000021242 0.000008771 12 6 0.000032246 -0.000026427 0.000083168 13 1 -0.000004424 -0.000014668 -0.000008294 14 1 -0.000007071 -0.000013241 -0.000014504 15 6 -0.000132303 -0.000008358 0.000121986 16 1 0.000096066 -0.000000230 -0.000006838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170955 RMS 0.000062519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135893 RMS 0.000043439 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -2.52D-06 DEPred=-2.21D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 2.4000D+00 8.6440D-02 Trust test= 1.14D+00 RLast= 2.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00174 0.00254 0.00588 0.01548 0.01746 Eigenvalues --- 0.02680 0.02788 0.03192 0.03592 0.04349 Eigenvalues --- 0.04889 0.05161 0.05397 0.09454 0.09932 Eigenvalues --- 0.13078 0.13384 0.15272 0.15954 0.15978 Eigenvalues --- 0.16023 0.16081 0.16367 0.20770 0.22332 Eigenvalues --- 0.23174 0.25539 0.28101 0.28843 0.32789 Eigenvalues --- 0.36480 0.37200 0.37212 0.37230 0.37231 Eigenvalues --- 0.37238 0.37282 0.37294 0.37843 0.38961 Eigenvalues --- 0.54304 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.21828330D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31755 -0.26422 -0.13037 0.06419 0.01285 Iteration 1 RMS(Cart)= 0.00403487 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02364 -0.00007 -0.00004 -0.00013 -0.00018 2.02346 R2 2.02894 -0.00001 0.00000 -0.00004 -0.00004 2.02890 R3 2.48651 0.00005 -0.00001 0.00011 0.00010 2.48661 R4 2.91535 0.00013 -0.00001 0.00038 0.00037 2.91573 R5 2.05590 0.00007 0.00004 0.00008 0.00013 2.05603 R6 2.05529 -0.00006 -0.00001 -0.00013 -0.00014 2.05515 R7 2.85941 -0.00002 -0.00006 0.00010 0.00004 2.85944 R8 2.05556 0.00001 0.00002 -0.00002 0.00000 2.05556 R9 2.04865 -0.00003 0.00003 -0.00011 -0.00007 2.04858 R10 2.85762 -0.00008 -0.00004 -0.00019 -0.00023 2.85739 R11 2.03485 0.00001 -0.00001 -0.00001 -0.00002 2.03483 R12 2.48759 -0.00003 -0.00007 0.00002 -0.00004 2.48755 R13 2.03152 0.00001 0.00002 -0.00001 0.00001 2.03152 R14 2.02815 -0.00001 0.00001 -0.00004 -0.00003 2.02812 R15 2.03568 -0.00005 -0.00003 -0.00011 -0.00014 2.03554 A1 2.02998 0.00000 -0.00009 0.00006 -0.00003 2.02995 A2 2.14068 0.00000 0.00003 0.00000 0.00003 2.14071 A3 2.11237 0.00000 0.00006 -0.00005 0.00001 2.11238 A4 1.90036 0.00003 -0.00008 0.00010 0.00002 1.90038 A5 1.89443 -0.00001 0.00025 -0.00024 0.00001 1.89444 A6 2.03057 -0.00003 -0.00004 -0.00011 -0.00014 2.03043 A7 1.85086 0.00003 -0.00022 0.00069 0.00047 1.85133 A8 1.89677 -0.00004 -0.00014 -0.00041 -0.00055 1.89622 A9 1.88269 0.00003 0.00021 0.00005 0.00026 1.88295 A10 1.87434 0.00001 0.00015 -0.00024 -0.00009 1.87424 A11 1.92317 0.00006 0.00000 0.00038 0.00038 1.92355 A12 1.97896 -0.00014 -0.00003 -0.00070 -0.00073 1.97823 A13 1.86920 0.00000 -0.00014 0.00037 0.00023 1.86943 A14 1.88702 0.00006 -0.00018 0.00056 0.00039 1.88741 A15 1.92678 0.00002 0.00019 -0.00030 -0.00011 1.92667 A16 2.01300 -0.00009 -0.00002 -0.00035 -0.00036 2.01264 A17 2.18205 0.00011 -0.00005 0.00038 0.00032 2.18237 A18 2.08766 -0.00002 0.00008 -0.00002 0.00006 2.08772 A19 2.12776 -0.00001 -0.00001 -0.00012 -0.00013 2.12763 A20 2.12569 0.00002 0.00012 0.00001 0.00013 2.12582 A21 2.02973 0.00000 -0.00011 0.00011 0.00000 2.02973 A22 2.21925 -0.00007 -0.00011 -0.00021 -0.00032 2.21893 A23 2.07486 -0.00002 -0.00002 -0.00014 -0.00016 2.07470 A24 1.98898 0.00009 0.00012 0.00036 0.00048 1.98946 D1 0.03544 0.00001 0.00005 0.00055 0.00060 0.03605 D2 -3.12231 0.00002 -0.00040 0.00137 0.00098 -3.12134 D3 -3.12578 0.00004 0.00031 0.00089 0.00121 -3.12457 D4 -0.00035 0.00005 -0.00013 0.00171 0.00158 0.00123 D5 -1.15906 -0.00002 0.00075 -0.00137 -0.00062 -1.15968 D6 3.09391 -0.00005 0.00083 -0.00187 -0.00104 3.09287 D7 0.92440 -0.00002 0.00061 -0.00125 -0.00064 0.92376 D8 0.84834 0.00002 0.00058 -0.00063 -0.00004 0.84830 D9 -1.18187 -0.00001 0.00066 -0.00113 -0.00046 -1.18234 D10 2.93180 0.00002 0.00044 -0.00051 -0.00007 2.93173 D11 2.97451 0.00003 0.00103 -0.00082 0.00021 2.97472 D12 0.94430 0.00000 0.00111 -0.00133 -0.00021 0.94408 D13 -1.22522 0.00003 0.00089 -0.00071 0.00018 -1.22503 D14 -0.01316 -0.00001 -0.00437 -0.00010 -0.00447 -0.01763 D15 -3.13926 -0.00001 -0.00394 -0.00088 -0.00482 3.13910 D16 -2.16464 0.00001 -0.00412 0.00018 -0.00394 -2.16858 D17 0.99244 0.00000 -0.00369 -0.00060 -0.00429 0.98815 D18 2.11919 -0.00002 -0.00390 -0.00045 -0.00435 2.11484 D19 -1.00691 -0.00003 -0.00348 -0.00123 -0.00470 -1.01162 D20 -0.74089 0.00001 -0.00219 -0.00266 -0.00485 -0.74575 D21 2.43433 -0.00002 -0.00257 -0.00312 -0.00568 2.42864 D22 1.33529 -0.00003 -0.00215 -0.00302 -0.00516 1.33013 D23 -1.77267 -0.00006 -0.00252 -0.00347 -0.00599 -1.77866 D24 -2.90845 0.00002 -0.00231 -0.00241 -0.00473 -2.91317 D25 0.26678 -0.00001 -0.00269 -0.00287 -0.00555 0.26122 D26 -0.03242 0.00000 -0.00012 0.00066 0.00055 -0.03188 D27 3.10810 0.00003 0.00021 0.00036 0.00058 3.10868 D28 -3.13905 -0.00003 -0.00051 0.00020 -0.00031 -3.13936 D29 0.00147 0.00000 -0.00017 -0.00010 -0.00028 0.00119 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.016826 0.001800 NO RMS Displacement 0.004035 0.001200 NO Predicted change in Energy=-7.247217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507197 0.780323 -3.011285 2 1 0 0.082359 1.501116 -3.539890 3 1 0 -0.308950 -0.251305 -3.233019 4 6 0 -1.817716 2.522030 -1.717393 5 6 0 -1.067418 3.677175 -2.412626 6 1 0 -1.698347 2.622221 -0.640608 7 1 0 -2.881588 2.632744 -1.914004 8 1 0 -1.579146 4.600849 -2.151533 9 1 0 -1.131163 3.570673 -3.489558 10 6 0 0.376182 3.800240 -1.979946 11 1 0 0.551205 3.689338 -0.923284 12 6 0 1.386259 4.060766 -2.782851 13 1 0 1.253176 4.180649 -3.842860 14 1 0 2.388817 4.166193 -2.414618 15 6 0 -1.414014 1.120561 -2.120557 16 1 0 -1.959436 0.344020 -1.610873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070767 0.000000 3 H 1.073650 1.821612 0.000000 4 C 2.534789 2.823835 3.502126 0.000000 5 C 3.010646 2.707018 4.084272 1.542937 0.000000 6 H 3.229789 3.582405 4.111955 1.088005 2.156629 7 H 3.205186 3.564978 4.083627 1.087537 2.151900 8 H 4.060131 3.781068 5.130926 2.137026 1.087754 9 H 2.898989 2.399633 3.917827 2.170616 1.084061 10 C 3.311181 2.793874 4.295884 2.552635 1.512065 11 H 3.733943 3.443074 4.647947 2.757717 2.199597 12 C 3.794557 2.970702 4.655141 3.710574 2.510924 13 H 3.918246 2.939814 4.738603 4.086442 2.772041 14 H 4.495222 3.699814 5.240421 4.569936 3.490660 15 C 1.315855 2.097250 2.083448 1.513153 2.596480 16 H 2.064100 3.037911 2.389534 2.185213 3.542376 6 7 8 9 10 6 H 0.000000 7 H 1.738305 0.000000 8 H 2.492402 2.371964 0.000000 9 H 3.055777 2.534969 1.747072 0.000000 10 C 2.735914 3.461280 2.119840 2.145628 0.000000 11 H 2.505819 3.725853 2.622564 3.070864 1.076785 12 C 4.021618 4.583520 3.079590 2.660271 1.316353 13 H 4.625430 4.817963 3.325538 2.486356 2.093867 14 H 4.715493 5.511737 4.000359 3.728324 2.091306 15 C 2.127459 2.117341 3.484341 2.820854 3.225718 16 H 2.489936 2.486063 4.307844 3.824498 4.187694 11 12 13 14 15 11 H 0.000000 12 C 2.072019 0.000000 13 H 3.042708 1.075036 0.000000 14 H 2.414185 1.073235 1.824764 0.000000 15 C 3.448792 4.113996 4.409577 4.880970 0.000000 16 H 4.238779 5.136283 5.479267 5.844854 1.077162 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 -1.442350 1.381262 0.160389 2 1 0 -0.480093 1.608901 0.571221 3 1 0 -2.118473 2.207407 0.046082 4 6 0 -0.957601 -1.093781 -0.093265 5 6 0 0.455562 -0.930390 0.504171 6 1 0 -0.872992 -1.546402 -1.079028 7 1 0 -1.511320 -1.803244 0.517304 8 1 0 0.851812 -1.928166 0.679202 9 1 0 0.400148 -0.435753 1.467214 10 6 0 1.411563 -0.197877 -0.410064 11 1 0 1.365503 -0.482248 -1.447599 12 6 0 2.287035 0.704972 -0.021222 13 1 0 2.366121 1.014584 1.005222 14 1 0 2.962421 1.172214 -0.712143 15 6 0 -1.787220 0.166354 -0.209123 16 1 0 -2.765060 0.009469 -0.632791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7020553 2.3981012 1.8684990 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 220.9246736321 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000375 0.000135 -0.000080 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160082 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000017921 0.000001403 0.000002115 2 1 -0.000007771 -0.000019081 -0.000002436 3 1 0.000008619 -0.000000634 0.000001686 4 6 -0.000049268 -0.000069400 0.000029634 5 6 0.000070144 0.000068982 -0.000020004 6 1 0.000013881 0.000015446 0.000006651 7 1 0.000015596 -0.000007173 -0.000006711 8 1 -0.000007048 -0.000013452 0.000013425 9 1 -0.000013546 -0.000005896 0.000011343 10 6 -0.000020393 0.000037322 -0.000093724 11 1 -0.000007702 -0.000005377 0.000021929 12 6 0.000004970 0.000008116 0.000059430 13 1 0.000004954 -0.000001601 -0.000008719 14 1 -0.000002492 -0.000018267 -0.000005527 15 6 0.000008758 0.000011090 0.000006232 16 1 -0.000000779 -0.000001478 -0.000015324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093724 RMS 0.000027517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081019 RMS 0.000020530 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -8.54D-07 DEPred=-7.25D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.73D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00165 0.00216 0.00577 0.01552 0.01735 Eigenvalues --- 0.02689 0.02970 0.03272 0.03624 0.04262 Eigenvalues --- 0.04973 0.05218 0.05376 0.09521 0.09986 Eigenvalues --- 0.13227 0.13695 0.15165 0.15974 0.15992 Eigenvalues --- 0.16023 0.16027 0.16379 0.21010 0.21622 Eigenvalues --- 0.22868 0.25673 0.27884 0.28551 0.33833 Eigenvalues --- 0.36439 0.37149 0.37204 0.37230 0.37231 Eigenvalues --- 0.37235 0.37255 0.37378 0.37601 0.38449 Eigenvalues --- 0.54226 0.61466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.19544694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11802 -0.08670 -0.08990 0.02525 0.03333 Iteration 1 RMS(Cart)= 0.00151868 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 -0.00002 -0.00004 0.00000 -0.00004 2.02342 R2 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R3 2.48661 -0.00001 -0.00001 0.00000 -0.00001 2.48660 R4 2.91573 0.00008 0.00009 0.00021 0.00030 2.91603 R5 2.05603 0.00001 0.00007 -0.00003 0.00004 2.05607 R6 2.05515 -0.00001 -0.00002 -0.00004 -0.00005 2.05509 R7 2.85944 0.00001 -0.00007 0.00007 0.00000 2.85944 R8 2.05556 0.00000 0.00002 -0.00002 -0.00001 2.05555 R9 2.04858 -0.00001 0.00002 -0.00005 -0.00003 2.04855 R10 2.85739 -0.00003 -0.00010 -0.00005 -0.00015 2.85724 R11 2.03483 0.00002 0.00002 0.00005 0.00007 2.03490 R12 2.48755 -0.00002 -0.00006 0.00002 -0.00004 2.48750 R13 2.03152 0.00001 0.00002 0.00001 0.00003 2.03155 R14 2.02812 -0.00001 0.00000 -0.00001 -0.00002 2.02810 R15 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03553 A1 2.02995 -0.00001 -0.00007 -0.00003 -0.00010 2.02985 A2 2.14071 0.00001 0.00005 0.00004 0.00009 2.14080 A3 2.11238 0.00000 0.00002 -0.00002 0.00001 2.11239 A4 1.90038 -0.00003 0.00006 -0.00029 -0.00022 1.90016 A5 1.89444 -0.00001 -0.00003 0.00000 -0.00003 1.89441 A6 2.03043 0.00005 0.00004 0.00013 0.00016 2.03059 A7 1.85133 0.00001 0.00002 0.00007 0.00009 1.85142 A8 1.89622 0.00000 -0.00013 0.00021 0.00008 1.89630 A9 1.88295 -0.00003 0.00004 -0.00012 -0.00008 1.88287 A10 1.87424 -0.00001 -0.00010 -0.00009 -0.00019 1.87405 A11 1.92355 0.00000 0.00012 -0.00014 -0.00003 1.92352 A12 1.97823 -0.00002 -0.00009 -0.00012 -0.00021 1.97802 A13 1.86943 0.00000 0.00001 0.00008 0.00009 1.86952 A14 1.88741 0.00001 -0.00001 0.00008 0.00007 1.88747 A15 1.92667 0.00002 0.00008 0.00020 0.00028 1.92694 A16 2.01264 -0.00005 -0.00015 -0.00019 -0.00034 2.01230 A17 2.18237 0.00008 0.00016 0.00029 0.00045 2.18282 A18 2.08772 -0.00003 0.00000 -0.00011 -0.00010 2.08762 A19 2.12763 0.00001 0.00002 0.00004 0.00006 2.12769 A20 2.12582 0.00000 0.00005 -0.00004 0.00001 2.12583 A21 2.02973 0.00000 -0.00007 0.00000 -0.00007 2.02967 A22 2.21893 0.00004 0.00003 0.00011 0.00014 2.21908 A23 2.07470 -0.00003 -0.00005 -0.00009 -0.00014 2.07456 A24 1.98946 -0.00001 0.00001 -0.00002 -0.00001 1.98945 D1 0.03605 0.00000 0.00016 -0.00015 0.00001 0.03606 D2 -3.12134 -0.00001 -0.00002 -0.00027 -0.00030 -3.12163 D3 -3.12457 0.00000 0.00034 -0.00051 -0.00016 -3.12473 D4 0.00123 -0.00001 0.00016 -0.00063 -0.00047 0.00076 D5 -1.15968 0.00000 -0.00025 -0.00005 -0.00030 -1.15998 D6 3.09287 0.00001 -0.00026 -0.00002 -0.00028 3.09259 D7 0.92376 0.00000 -0.00038 -0.00008 -0.00047 0.92329 D8 0.84830 0.00000 -0.00021 -0.00012 -0.00033 0.84797 D9 -1.18234 0.00000 -0.00022 -0.00009 -0.00031 -1.18265 D10 2.93173 -0.00001 -0.00034 -0.00015 -0.00050 2.93123 D11 2.97472 -0.00001 -0.00015 -0.00019 -0.00034 2.97438 D12 0.94408 0.00000 -0.00017 -0.00016 -0.00032 0.94376 D13 -1.22503 -0.00001 -0.00029 -0.00022 -0.00051 -1.22554 D14 -0.01763 -0.00001 -0.00093 -0.00029 -0.00122 -0.01885 D15 3.13910 0.00000 -0.00076 -0.00017 -0.00093 3.13817 D16 -2.16858 0.00000 -0.00093 -0.00017 -0.00110 -2.16969 D17 0.98815 0.00000 -0.00076 -0.00005 -0.00081 0.98734 D18 2.11484 0.00000 -0.00091 -0.00029 -0.00121 2.11363 D19 -1.01162 0.00000 -0.00074 -0.00017 -0.00092 -1.01253 D20 -0.74575 0.00001 -0.00044 -0.00149 -0.00194 -0.74769 D21 2.42864 0.00000 -0.00097 -0.00143 -0.00240 2.42624 D22 1.33013 -0.00001 -0.00063 -0.00162 -0.00226 1.32787 D23 -1.77866 -0.00002 -0.00116 -0.00156 -0.00272 -1.78139 D24 -2.91317 0.00001 -0.00059 -0.00137 -0.00196 -2.91513 D25 0.26122 0.00000 -0.00112 -0.00130 -0.00242 0.25880 D26 -0.03188 0.00000 0.00006 0.00030 0.00035 -0.03152 D27 3.10868 0.00002 0.00049 0.00025 0.00074 3.10942 D28 -3.13936 -0.00001 -0.00049 0.00037 -0.00012 -3.13948 D29 0.00119 0.00001 -0.00006 0.00033 0.00026 0.00146 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005988 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.145590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507601 0.780460 -3.012398 2 1 0 0.080858 1.501258 -3.542180 3 1 0 -0.309000 -0.251160 -3.233867 4 6 0 -1.817364 2.521938 -1.717264 5 6 0 -1.067686 3.677601 -2.412654 6 1 0 -1.697632 2.622291 -0.640511 7 1 0 -2.881305 2.632228 -1.913583 8 1 0 -1.580083 4.600878 -2.151485 9 1 0 -1.131430 3.570987 -3.489558 10 6 0 0.375676 3.801430 -1.979679 11 1 0 0.549937 3.692507 -0.922649 12 6 0 1.386496 4.059843 -2.782295 13 1 0 1.254370 4.177634 -3.842673 14 1 0 2.388859 4.165212 -2.413541 15 6 0 -1.413336 1.120595 -2.120536 16 1 0 -1.957736 0.343888 -1.610031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070748 0.000000 3 H 1.073653 1.821542 0.000000 4 C 2.534876 2.824067 3.502188 0.000000 5 C 3.011115 2.707665 4.084747 1.543095 0.000000 6 H 3.230226 3.583214 4.112239 1.088027 2.156618 7 H 3.204826 3.564524 4.083360 1.087509 2.151997 8 H 4.060416 3.781587 5.131225 2.137017 1.087750 9 H 2.898945 2.399206 3.917981 2.170723 1.084044 10 C 3.312543 2.796268 4.297121 2.552525 1.511984 11 H 3.737038 3.447252 4.651022 2.757854 2.199328 12 C 3.794061 2.971274 4.654393 3.710008 2.511126 13 H 3.915953 2.937757 4.735925 4.085859 2.772532 14 H 4.494958 3.700992 5.239820 4.569186 3.490769 15 C 1.315852 2.097282 2.083453 1.513152 2.596746 16 H 2.064006 3.037856 2.389405 2.185201 3.542603 6 7 8 9 10 6 H 0.000000 7 H 1.738359 0.000000 8 H 2.492321 2.371784 0.000000 9 H 3.055761 2.535158 1.747113 0.000000 10 C 2.735387 3.461116 2.119818 2.145741 0.000000 11 H 2.505300 3.725528 2.621481 3.070958 1.076821 12 C 4.020651 4.583325 3.080784 2.660668 1.316331 13 H 4.624635 4.818037 3.327668 2.486917 2.093891 14 H 4.714196 5.511317 4.001372 3.728720 2.091286 15 C 2.127531 2.117262 3.484413 2.821013 3.226032 16 H 2.489727 2.486287 4.307871 3.824862 4.187606 11 12 13 14 15 11 H 0.000000 12 C 2.071967 0.000000 13 H 3.042715 1.075051 0.000000 14 H 2.414092 1.073226 1.824730 0.000000 15 C 3.450233 4.112926 4.407710 4.879777 0.000000 16 H 4.239595 5.134823 5.477219 5.843033 1.077153 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 -1.443006 1.381009 0.160572 2 1 0 -0.481520 1.608928 0.573005 3 1 0 -2.119179 2.206992 0.045358 4 6 0 -0.957141 -1.093881 -0.093300 5 6 0 0.455862 -0.930388 0.504895 6 1 0 -0.871791 -1.546747 -1.078912 7 1 0 -1.511155 -1.803191 0.517128 8 1 0 0.851685 -1.928217 0.680570 9 1 0 0.399959 -0.435281 1.467649 10 6 0 1.412264 -0.198694 -0.409442 11 1 0 1.367614 -0.485371 -1.446441 12 6 0 2.286109 0.706226 -0.021832 13 1 0 2.363810 1.018352 1.003973 14 1 0 2.961300 1.173054 -0.713209 15 6 0 -1.786859 0.166118 -0.209926 16 1 0 -2.764099 0.009139 -0.634918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994214 2.3984684 1.8685880 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 220.9198000930 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 0.000077 -0.000154 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160195 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000003405 0.000001598 0.000019541 2 1 0.000003698 0.000001999 -0.000000261 3 1 -0.000007500 0.000000405 -0.000007518 4 6 -0.000002250 -0.000021762 0.000024317 5 6 0.000016074 0.000024034 -0.000013054 6 1 0.000000647 -0.000005192 -0.000011147 7 1 -0.000004577 0.000002899 -0.000001841 8 1 -0.000002538 -0.000005249 -0.000000099 9 1 0.000001699 0.000001845 0.000001263 10 6 -0.000004025 -0.000008103 -0.000021371 11 1 0.000000884 0.000000020 0.000003567 12 6 -0.000004875 -0.000004457 0.000004258 13 1 -0.000001180 0.000000455 0.000002070 14 1 -0.000002868 0.000002770 0.000005441 15 6 0.000010623 0.000008623 -0.000010918 16 1 -0.000000405 0.000000114 0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024317 RMS 0.000008937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018091 RMS 0.000005682 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -1.13D-07 DEPred=-1.15D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 6.44D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00174 0.00222 0.00584 0.01548 0.01749 Eigenvalues --- 0.02677 0.03109 0.03343 0.03623 0.04333 Eigenvalues --- 0.04934 0.05214 0.05354 0.09381 0.09976 Eigenvalues --- 0.13335 0.13710 0.15300 0.15907 0.15979 Eigenvalues --- 0.16027 0.16068 0.16398 0.19410 0.21356 Eigenvalues --- 0.22656 0.25491 0.27568 0.28444 0.33198 Eigenvalues --- 0.36415 0.37186 0.37202 0.37227 0.37233 Eigenvalues --- 0.37241 0.37262 0.37326 0.37909 0.38733 Eigenvalues --- 0.54244 0.62023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.07296804D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90499 0.15761 -0.10557 0.02134 0.02164 Iteration 1 RMS(Cart)= 0.00019606 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00000 -0.00001 0.00002 0.00001 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48660 -0.00001 0.00000 -0.00002 -0.00002 2.48658 R4 2.91603 0.00002 0.00002 0.00006 0.00008 2.91610 R5 2.05607 -0.00001 0.00002 -0.00004 -0.00003 2.05605 R6 2.05509 0.00001 0.00000 0.00001 0.00001 2.05510 R7 2.85944 -0.00001 -0.00001 -0.00003 -0.00004 2.85940 R8 2.05555 0.00000 0.00001 -0.00001 -0.00001 2.05554 R9 2.04855 0.00000 0.00000 -0.00001 -0.00001 2.04854 R10 2.85724 -0.00001 -0.00002 -0.00003 -0.00005 2.85719 R11 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R12 2.48750 -0.00001 -0.00001 -0.00001 -0.00002 2.48748 R13 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R14 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03553 0.00000 0.00000 0.00001 0.00001 2.03553 A1 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 A2 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A3 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A4 1.90016 0.00000 0.00004 -0.00003 0.00000 1.90016 A5 1.89441 0.00000 -0.00004 0.00003 -0.00001 1.89440 A6 2.03059 0.00000 0.00001 -0.00002 -0.00001 2.03058 A7 1.85142 0.00000 0.00004 -0.00003 0.00001 1.85144 A8 1.89630 0.00000 -0.00005 0.00003 -0.00001 1.89629 A9 1.88287 0.00000 0.00000 0.00002 0.00002 1.88289 A10 1.87405 0.00000 -0.00003 0.00000 -0.00003 1.87402 A11 1.92352 0.00001 0.00003 -0.00002 0.00002 1.92354 A12 1.97802 -0.00001 -0.00002 -0.00005 -0.00006 1.97796 A13 1.86952 0.00000 0.00002 -0.00001 0.00001 1.86953 A14 1.88747 0.00001 0.00003 -0.00001 0.00002 1.88750 A15 1.92694 0.00000 -0.00004 0.00008 0.00004 1.92698 A16 2.01230 -0.00001 -0.00002 -0.00001 -0.00004 2.01226 A17 2.18282 0.00001 0.00003 0.00004 0.00007 2.18289 A18 2.08762 -0.00001 0.00000 -0.00003 -0.00004 2.08758 A19 2.12769 0.00000 0.00000 0.00002 0.00002 2.12770 A20 2.12583 -0.00001 0.00000 -0.00004 -0.00004 2.12580 A21 2.02967 0.00000 0.00000 0.00002 0.00002 2.02969 A22 2.21908 0.00000 0.00001 0.00000 0.00001 2.21909 A23 2.07456 0.00000 -0.00001 0.00002 0.00001 2.07456 A24 1.98945 0.00000 0.00000 -0.00002 -0.00002 1.98943 D1 0.03606 0.00000 0.00003 0.00001 0.00005 0.03610 D2 -3.12163 0.00000 0.00011 -0.00010 0.00002 -3.12161 D3 -3.12473 0.00001 0.00008 0.00020 0.00029 -3.12445 D4 0.00076 0.00001 0.00016 0.00009 0.00026 0.00102 D5 -1.15998 0.00000 -0.00022 0.00009 -0.00013 -1.16011 D6 3.09259 0.00000 -0.00025 0.00011 -0.00014 3.09245 D7 0.92329 0.00000 -0.00021 0.00005 -0.00016 0.92313 D8 0.84797 0.00000 -0.00017 0.00005 -0.00012 0.84785 D9 -1.18265 0.00000 -0.00020 0.00007 -0.00013 -1.18277 D10 2.93123 0.00000 -0.00016 0.00002 -0.00014 2.93109 D11 2.97438 0.00000 -0.00020 0.00009 -0.00011 2.97427 D12 0.94376 0.00000 -0.00023 0.00011 -0.00012 0.94365 D13 -1.22554 0.00000 -0.00019 0.00005 -0.00014 -1.22568 D14 -0.01885 0.00000 0.00039 -0.00001 0.00038 -0.01847 D15 3.13817 0.00000 0.00031 0.00009 0.00040 3.13857 D16 -2.16969 0.00000 0.00037 0.00002 0.00039 -2.16929 D17 0.98734 0.00000 0.00029 0.00012 0.00042 0.98775 D18 2.11363 0.00000 0.00034 0.00003 0.00037 2.11400 D19 -1.01253 0.00000 0.00027 0.00013 0.00040 -1.01213 D20 -0.74769 0.00000 0.00017 -0.00003 0.00014 -0.74754 D21 2.42624 0.00000 0.00015 0.00005 0.00020 2.42644 D22 1.32787 0.00000 0.00014 -0.00006 0.00008 1.32795 D23 -1.78139 0.00000 0.00012 0.00002 0.00014 -1.78125 D24 -2.91513 0.00000 0.00016 -0.00003 0.00013 -2.91500 D25 0.25880 0.00000 0.00015 0.00005 0.00019 0.25899 D26 -0.03152 0.00000 0.00001 -0.00004 -0.00003 -0.03155 D27 3.10942 0.00000 -0.00001 -0.00008 -0.00009 3.10933 D28 -3.13948 0.00000 -0.00001 0.00004 0.00003 -3.13945 D29 0.00146 0.00000 -0.00003 0.00000 -0.00003 0.00143 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-8.568793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3159 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5431 -DE/DX = 0.0 ! ! R5 R(4,6) 1.088 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5132 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(5,9) 1.084 -DE/DX = 0.0 ! ! R10 R(5,10) 1.512 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0732 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3017 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.6586 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.0312 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.8709 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.5417 -DE/DX = 0.0 ! ! A6 A(5,4,15) 116.3442 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.0787 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.6499 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.8806 -DE/DX = 0.0 ! ! A10 A(4,5,8) 107.3753 -DE/DX = 0.0 ! ! A11 A(4,5,9) 110.2096 -DE/DX = 0.0 ! ! A12 A(4,5,10) 113.3324 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.1154 -DE/DX = 0.0 ! ! A14 A(8,5,10) 108.1443 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.4056 -DE/DX = 0.0 ! ! A16 A(5,10,11) 115.2963 -DE/DX = 0.0 ! ! A17 A(5,10,12) 125.0666 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6116 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.9074 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.8013 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2912 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1438 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.8633 -DE/DX = 0.0 ! ! A24 A(4,15,16) 113.9872 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 2.0658 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -178.8564 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.034 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.0437 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -66.4618 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) 177.1925 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 52.9005 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 48.585 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -67.7607 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) 167.9473 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) 170.4194 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 54.0737 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -70.2183 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -1.0802 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 179.8038 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -124.3138 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 56.5702 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 121.1021 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -58.0139 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -42.8392 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 139.0136 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 76.0813 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -102.0659 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -167.0246 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 14.8282 -DE/DX = 0.0 ! ! D26 D(5,10,12,13) -1.8061 -DE/DX = 0.0 ! ! D27 D(5,10,12,14) 178.1568 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.8792 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.0836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507601 0.780460 -3.012398 2 1 0 0.080858 1.501258 -3.542180 3 1 0 -0.309000 -0.251160 -3.233867 4 6 0 -1.817364 2.521938 -1.717264 5 6 0 -1.067686 3.677601 -2.412654 6 1 0 -1.697632 2.622291 -0.640511 7 1 0 -2.881305 2.632228 -1.913583 8 1 0 -1.580083 4.600878 -2.151485 9 1 0 -1.131430 3.570987 -3.489558 10 6 0 0.375676 3.801430 -1.979679 11 1 0 0.549937 3.692507 -0.922649 12 6 0 1.386496 4.059843 -2.782295 13 1 0 1.254370 4.177634 -3.842673 14 1 0 2.388859 4.165212 -2.413541 15 6 0 -1.413336 1.120595 -2.120536 16 1 0 -1.957736 0.343888 -1.610031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070748 0.000000 3 H 1.073653 1.821542 0.000000 4 C 2.534876 2.824067 3.502188 0.000000 5 C 3.011115 2.707665 4.084747 1.543095 0.000000 6 H 3.230226 3.583214 4.112239 1.088027 2.156618 7 H 3.204826 3.564524 4.083360 1.087509 2.151997 8 H 4.060416 3.781587 5.131225 2.137017 1.087750 9 H 2.898945 2.399206 3.917981 2.170723 1.084044 10 C 3.312543 2.796268 4.297121 2.552525 1.511984 11 H 3.737038 3.447252 4.651022 2.757854 2.199328 12 C 3.794061 2.971274 4.654393 3.710008 2.511126 13 H 3.915953 2.937757 4.735925 4.085859 2.772532 14 H 4.494958 3.700992 5.239820 4.569186 3.490769 15 C 1.315852 2.097282 2.083453 1.513152 2.596746 16 H 2.064006 3.037856 2.389405 2.185201 3.542603 6 7 8 9 10 6 H 0.000000 7 H 1.738359 0.000000 8 H 2.492321 2.371784 0.000000 9 H 3.055761 2.535158 1.747113 0.000000 10 C 2.735387 3.461116 2.119818 2.145741 0.000000 11 H 2.505300 3.725528 2.621481 3.070958 1.076821 12 C 4.020651 4.583325 3.080784 2.660668 1.316331 13 H 4.624635 4.818037 3.327668 2.486917 2.093891 14 H 4.714196 5.511317 4.001372 3.728720 2.091286 15 C 2.127531 2.117262 3.484413 2.821013 3.226032 16 H 2.489727 2.486287 4.307871 3.824862 4.187606 11 12 13 14 15 11 H 0.000000 12 C 2.071967 0.000000 13 H 3.042715 1.075051 0.000000 14 H 2.414092 1.073226 1.824730 0.000000 15 C 3.450233 4.112926 4.407710 4.879777 0.000000 16 H 4.239595 5.134823 5.477219 5.843033 1.077153 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 -1.443006 1.381009 0.160572 2 1 0 -0.481520 1.608928 0.573005 3 1 0 -2.119179 2.206992 0.045358 4 6 0 -0.957141 -1.093881 -0.093300 5 6 0 0.455862 -0.930388 0.504895 6 1 0 -0.871791 -1.546747 -1.078912 7 1 0 -1.511155 -1.803191 0.517128 8 1 0 0.851685 -1.928217 0.680570 9 1 0 0.399959 -0.435281 1.467649 10 6 0 1.412264 -0.198694 -0.409442 11 1 0 1.367614 -0.485371 -1.446441 12 6 0 2.286109 0.706226 -0.021832 13 1 0 2.363810 1.018352 1.003973 14 1 0 2.961300 1.173054 -0.713209 15 6 0 -1.786859 0.166118 -0.209926 16 1 0 -2.764099 0.009139 -0.634918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994214 2.3984684 1.8685880 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87549 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55081 -0.54386 -0.48577 -0.47726 Alpha occ. eigenvalues -- -0.46969 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42513 0.50951 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61772 0.87420 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96030 0.97485 1.02560 1.02893 1.05966 Alpha virt. eigenvalues -- 1.08893 1.09456 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23742 1.29957 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37801 1.39578 1.41213 1.43922 Alpha virt. eigenvalues -- 1.45566 1.48263 1.57861 1.63412 1.67192 Alpha virt. eigenvalues -- 1.73037 1.77552 2.02162 2.05145 2.26905 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207944 0.394872 0.396975 -0.069260 -0.002009 0.001096 2 H 0.394872 0.450792 -0.021077 -0.003629 -0.001656 0.000062 3 H 0.396975 -0.021077 0.469744 0.002569 -0.000002 -0.000053 4 C -0.069260 -0.003629 0.002569 5.439352 0.254125 0.382868 5 C -0.002009 -0.001656 -0.000002 0.254125 5.445794 -0.043159 6 H 0.001096 0.000062 -0.000053 0.382868 -0.043159 0.519215 7 H 0.000784 0.000054 -0.000055 0.388647 -0.040387 -0.029127 8 H -0.000061 0.000124 0.000000 -0.046788 0.388918 -0.000900 9 H 0.001615 0.000411 -0.000025 -0.039269 0.390946 0.003139 10 C -0.003292 0.001547 0.000031 -0.084686 0.264629 -0.002434 11 H -0.000007 0.000087 0.000000 -0.000974 -0.040458 0.002455 12 C -0.001602 0.002508 0.000015 0.001826 -0.079101 0.000102 13 H -0.000025 0.000276 0.000000 0.000025 -0.001589 0.000003 14 H 0.000009 0.000011 0.000000 -0.000067 0.002574 0.000000 15 C 0.547558 -0.048625 -0.052782 0.263901 -0.071125 -0.049247 16 H -0.045007 0.002184 -0.002798 -0.042544 0.002197 -0.000603 7 8 9 10 11 12 1 C 0.000784 -0.000061 0.001615 -0.003292 -0.000007 -0.001602 2 H 0.000054 0.000124 0.000411 0.001547 0.000087 0.002508 3 H -0.000055 0.000000 -0.000025 0.000031 0.000000 0.000015 4 C 0.388647 -0.046788 -0.039269 -0.084686 -0.000974 0.001826 5 C -0.040387 0.388918 0.390946 0.264629 -0.040458 -0.079101 6 H -0.029127 -0.000900 0.003139 -0.002434 0.002455 0.000102 7 H 0.507674 -0.002448 -0.001615 0.003670 -0.000016 -0.000045 8 H -0.002448 0.501125 -0.023220 -0.050416 0.000518 -0.000593 9 H -0.001615 -0.023220 0.491487 -0.049046 0.002112 0.001949 10 C 0.003670 -0.050416 -0.049046 5.271365 0.398268 0.546562 11 H -0.000016 0.000518 0.002112 0.398268 0.456232 -0.039809 12 C -0.000045 -0.000593 0.001949 0.546562 -0.039809 5.197719 13 H 0.000000 0.000127 0.002022 -0.055823 0.002297 0.400340 14 H 0.000000 -0.000071 0.000043 -0.050900 -0.002192 0.396758 15 C -0.050227 0.003430 -0.001169 0.004359 0.000289 0.000093 16 H -0.000551 -0.000030 0.000004 -0.000058 -0.000009 0.000000 13 14 15 16 1 C -0.000025 0.000009 0.547558 -0.045007 2 H 0.000276 0.000011 -0.048625 0.002184 3 H 0.000000 0.000000 -0.052782 -0.002798 4 C 0.000025 -0.000067 0.263901 -0.042544 5 C -0.001589 0.002574 -0.071125 0.002197 6 H 0.000003 0.000000 -0.049247 -0.000603 7 H 0.000000 0.000000 -0.050227 -0.000551 8 H 0.000127 -0.000071 0.003430 -0.000030 9 H 0.002022 0.000043 -0.001169 0.000004 10 C -0.055823 -0.050900 0.004359 -0.000058 11 H 0.002297 -0.002192 0.000289 -0.000009 12 C 0.400340 0.396758 0.000093 0.000000 13 H 0.472059 -0.021721 -0.000004 0.000000 14 H -0.021721 0.465351 0.000000 0.000000 15 C -0.000004 0.000000 5.253983 0.404301 16 H 0.000000 0.000000 0.404301 0.466370 Mulliken charges: 1 1 C -0.429591 2 H 0.222059 3 H 0.207460 4 C -0.446095 5 C -0.469696 6 H 0.216581 7 H 0.223641 8 H 0.230284 9 H 0.220617 10 C -0.193775 11 H 0.221209 12 C -0.426722 13 H 0.202014 14 H 0.210202 15 C -0.204733 16 H 0.216546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000071 4 C -0.005873 5 C -0.018795 10 C 0.027434 12 C -0.014507 15 C 0.011812 Electronic spatial extent (au): = 702.2732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1281 Y= -0.5196 Z= -0.0292 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0996 YY= -37.8966 ZZ= -38.9857 XY= 1.4897 XZ= 0.7032 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4390 YY= 0.7640 ZZ= -0.3251 XY= 1.4897 XZ= 0.7032 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2934 YYY= 0.1527 ZZZ= -0.6327 XYY= -1.6960 XXY= 5.1653 XXZ= -4.5808 XZZ= 4.2987 YZZ= -1.6712 YYZ= 1.5560 XYZ= 0.5776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4484 YYYY= -260.9315 ZZZZ= -88.6498 XXXY= 16.2478 XXXZ= 5.1152 YYYX= -5.9764 YYYZ= 0.4062 ZZZX= 0.1251 ZZZY= 3.3092 XXYY= -137.9739 XXZZ= -116.5450 YYZZ= -60.3683 XXYZ= -2.5677 YYXZ= -0.1650 ZZXY= 5.1081 N-N= 2.209198000930D+02 E-N=-9.800686032321D+02 KE= 2.312717776917D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t hf/3-21g geom=connectivity\\GUACHE 1,5 HEXADIENE- OPT\\0,1\C,-0.5076 00675,0.7804603309,-3.0123978557\H,0.0808577968,1.5012583574,-3.542180 0317\H,-0.3090003235,-0.2511598857,-3.2338668584\C,-1.8173640957,2.521 9379501,-1.7172635423\C,-1.0676862754,3.6776012715,-2.4126542834\H,-1. 6976317385,2.6222910523,-0.6405110407\H,-2.8813048612,2.6322282802,-1. 9135828836\H,-1.5800828874,4.6008781005,-2.1514848945\H,-1.1314301345, 3.570986974,-3.4895579503\C,0.3756756827,3.8014298949,-1.9796790715\H, 0.5499371741,3.692506861,-0.9226492244\C,1.386495767,4.0598431277,-2.7 822948193\H,1.2543701497,4.1776342564,-3.8426731837\H,2.3888587616,4.1 652117052,-2.4135406549\C,-1.4133359509,1.1205948411,-2.1205357385\H,- 1.9577364398,0.3438883725,-1.6100313772\\Version=EM64M-G09RevD.01\Stat e=1-A\HF=-231.6891602\RMSD=8.884e-09\RMSF=8.937e-06\Dipole=-0.1674211, 0.0747852,0.1041403\Quadrupole=0.4214285,-1.0260762,0.6046477,0.036946 6,-1.1865484,-0.2193404\PG=C01 [X(C6H10)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 9.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 16:22:42 2014.