Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38444/Gau-8678.inp -scrdir=/home/scan-user-1/run/38444/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8679. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156128.cx1/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- prototype_ts_dft ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77027 0.64865 0. C -1.05365 -0.46692 -0.00189 H -1.31368 1.6475 0.00172 H 0.04462 -0.46692 -0.00187 H -1.51024 -1.46577 -0.00361 C -3.31027 0.64865 0. C -4.02689 -0.46692 -0.00189 H -3.76686 1.6475 0.00167 H -5.12516 -0.46692 -0.00191 H -3.5703 -1.46577 -0.00356 C -3.1863 -1.18931 -1.75119 C -1.86077 -1.16202 -1.73414 H -3.76131 -2.12423 -1.71275 H -3.79814 -0.27885 -1.80488 H -1.28577 -0.2271 -1.77257 H -1.24893 -2.07249 -1.68046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.0356 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.0335 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.8019 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.7916 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0871 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.0709 calculate D2E/DX2 analytically ! ! R16 R(7,14) 1.8271 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.8106 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.718 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.7159 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 107.0785 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 103.7694 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 122.7159 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 122.718 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 94.2604 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.5661 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 113.3858 calculate D2E/DX2 analytically ! ! A11 A(4,2,15) 97.4025 calculate D2E/DX2 analytically ! ! A12 A(5,2,15) 93.7816 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 122.7159 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 114.5661 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 103.5185 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 122.718 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 107.9573 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 122.7159 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 122.718 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 94.3193 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.5661 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 113.9475 calculate D2E/DX2 analytically ! ! A23 A(9,7,14) 97.1911 calculate D2E/DX2 analytically ! ! A24 A(10,7,14) 92.2964 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 112.8147 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 93.145 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 101.6983 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 74.0491 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 93.1882 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 122.716 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 114.5054 calculate D2E/DX2 analytically ! ! A34 A(2,12,16) 91.1811 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 101.8018 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 94.3406 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 72.7368 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 122.716 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A41 A(6,14,11) 101.2976 calculate D2E/DX2 analytically ! ! A42 A(1,15,12) 102.1897 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -121.3943 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -179.9988 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0016 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) 58.607 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.9987 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -62.705 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9987 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 117.2963 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,7) 63.6108 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,8) -116.388 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 0.9058 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,12) -174.3518 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,12) -52.8128 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) -52.3885 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,16) -179.5121 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) 179.0984 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,16) 51.9749 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) -179.9988 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 0.0016 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) -57.8361 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) 122.1625 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,11) 50.7779 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) 172.6081 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 50.3217 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 177.9362 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 179.1222 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -53.2632 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) 1.2885 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) 33.0057 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -70.063 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 109.9375 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) -30.2164 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) 1.5008 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -101.5679 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 78.4326 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -108.6474 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -76.9301 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) -179.9989 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) 0.0017 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 71.3513 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 103.0686 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -179.9996 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,6) 41.9492 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,6) -64.1411 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,6) 115.8577 calculate D2E/DX2 analytically ! ! D53 D(5,12,15,1) -40.8213 calculate D2E/DX2 analytically ! ! D54 D(11,12,15,1) 66.1893 calculate D2E/DX2 analytically ! ! D55 D(16,12,15,1) -113.8112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770270 0.648649 0.000000 2 6 0 -1.053647 -0.466923 -0.001893 3 1 0 -1.313676 1.647498 0.001717 4 1 0 0.044620 -0.466923 -0.001874 5 1 0 -1.510241 -1.465773 -0.003613 6 6 0 -3.310270 0.648649 0.000000 7 6 0 -4.026894 -0.466923 -0.001893 8 1 0 -3.766865 1.647498 0.001673 9 1 0 -5.125161 -0.466923 -0.001912 10 1 0 -3.570299 -1.465773 -0.003561 11 6 0 -3.186299 -1.189312 -1.751191 12 6 0 -1.860773 -1.162023 -1.734140 13 1 0 -3.761306 -2.124234 -1.712746 14 1 0 -3.798143 -0.278847 -1.804882 15 1 0 -1.285766 -0.227101 -1.772567 16 1 0 -1.248929 -2.072489 -1.680455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 11 C 2.906873 2.851333 3.824513 3.744435 2.437135 12 C 2.508778 2.033543 3.347525 2.667290 1.791608 13 H 3.819241 3.606261 4.812093 4.489859 2.902068 14 H 2.868818 3.289134 3.625904 4.248886 3.144496 15 H 2.035602 1.801855 2.581276 2.227734 2.171150 16 H 3.240419 2.330998 4.083160 2.658711 1.802273 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 11 C 2.541681 2.070868 3.384831 2.709430 1.810552 12 C 2.896000 2.859358 3.813088 3.760320 2.451458 13 H 3.290260 2.396714 4.143094 2.744765 1.841567 14 H 2.087071 1.827148 2.641103 2.246564 2.169207 15 H 2.829761 3.272092 3.580209 4.234818 3.143689 16 H 3.804950 3.621119 4.796651 4.518907 2.927258 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098266 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098266 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119475 1.848052 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 -0.742322 -1.181708 -0.224391 2 6 0 -1.473416 -0.360221 0.516362 3 1 0 -1.185763 -1.938034 -0.885839 4 1 0 -2.571484 -0.381011 0.518159 5 1 0 -1.029976 0.396107 1.177807 6 6 0 0.797400 -1.152575 -0.226891 7 6 0 1.499296 -0.303974 0.511535 8 1 0 1.266984 -1.891596 -0.889854 9 1 0 2.597364 -0.283185 0.509738 10 1 0 1.029712 0.435044 1.174502 11 6 0 0.625311 1.381745 -0.314899 12 6 0 -0.699384 1.324950 -0.318127 13 1 0 1.188531 2.065860 0.333915 14 1 0 1.248199 0.748487 -0.960792 15 1 0 -1.262604 0.640823 -0.966929 16 1 0 -1.322272 1.958212 0.327761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574682 4.2255596 2.5339094 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5033980890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.413166234 A.U. after 14 cycles Convg = 0.8076D-08 -V/T = 2.0071 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.24D-01 1.62D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.88D-02 4.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.36D-04 2.43D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.40D-07 7.59D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 2.18D-10 2.03D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18797 -10.18660 -10.17710 -10.17674 -10.16836 Alpha occ. eigenvalues -- -10.16710 -0.83099 -0.75135 -0.74020 -0.60955 Alpha occ. eigenvalues -- -0.59191 -0.51337 -0.49174 -0.48478 -0.44258 Alpha occ. eigenvalues -- -0.42125 -0.41365 -0.38756 -0.34450 -0.34246 Alpha occ. eigenvalues -- -0.30235 -0.20756 -0.19848 Alpha virt. eigenvalues -- -0.00846 0.03421 0.09080 0.10328 0.12986 Alpha virt. eigenvalues -- 0.13118 0.13798 0.15342 0.16511 0.18440 Alpha virt. eigenvalues -- 0.20734 0.21859 0.24867 0.31469 0.34045 Alpha virt. eigenvalues -- 0.35032 0.45120 0.45398 0.50698 0.52205 Alpha virt. eigenvalues -- 0.55412 0.55630 0.60790 0.61384 0.61885 Alpha virt. eigenvalues -- 0.64368 0.65514 0.72432 0.74371 0.78586 Alpha virt. eigenvalues -- 0.82327 0.82866 0.83959 0.86009 0.86286 Alpha virt. eigenvalues -- 0.88510 0.89637 0.90714 0.91335 0.93593 Alpha virt. eigenvalues -- 0.94496 0.97419 0.98351 1.09036 1.12563 Alpha virt. eigenvalues -- 1.13369 1.17181 1.26778 1.28129 1.35756 Alpha virt. eigenvalues -- 1.36861 1.50107 1.53091 1.53880 1.60257 Alpha virt. eigenvalues -- 1.67432 1.74752 1.80288 1.84718 1.87731 Alpha virt. eigenvalues -- 1.98206 1.98608 2.05116 2.09738 2.10541 Alpha virt. eigenvalues -- 2.13530 2.15388 2.21611 2.21792 2.28850 Alpha virt. eigenvalues -- 2.33799 2.34714 2.47977 2.53266 2.55987 Alpha virt. eigenvalues -- 2.59088 2.67155 2.75177 2.76685 2.87437 Alpha virt. eigenvalues -- 3.03776 4.14737 4.21636 4.24505 4.30053 Alpha virt. eigenvalues -- 4.43836 4.50636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881750 0.614264 0.368597 -0.029585 -0.028771 0.505018 2 C 0.614264 5.250657 -0.060636 0.363146 0.376236 -0.041422 3 H 0.368597 -0.060636 0.604663 -0.006575 0.005391 -0.037883 4 H -0.029585 0.363146 -0.006575 0.557966 -0.041565 0.004269 5 H -0.028771 0.376236 0.005391 -0.041565 0.568236 -0.013100 6 C 0.505018 -0.041422 -0.037883 0.004269 -0.013100 4.863412 7 C -0.040989 -0.019479 0.005743 0.000015 0.010947 0.612404 8 H -0.038274 0.005776 -0.005142 -0.000139 0.000110 0.368674 9 H 0.004272 0.000013 -0.000140 0.000004 -0.000309 -0.029072 10 H -0.013299 0.011009 0.000105 -0.000298 0.011403 -0.029352 11 C -0.026971 -0.040522 0.000181 0.002509 -0.025487 -0.067520 12 C -0.075802 -0.057299 0.000096 -0.001804 -0.034454 -0.026928 13 H 0.000822 0.000659 0.000006 -0.000030 0.000180 0.002841 14 H 0.000673 0.002497 -0.000125 -0.000090 0.000647 -0.020490 15 H -0.024858 -0.036450 0.002888 -0.002071 -0.007929 0.000256 16 H 0.003140 -0.008298 -0.000209 0.000382 -0.010490 0.000947 7 8 9 10 11 12 1 C -0.040989 -0.038274 0.004272 -0.013299 -0.026971 -0.075802 2 C -0.019479 0.005776 0.000013 0.011009 -0.040522 -0.057299 3 H 0.005743 -0.005142 -0.000140 0.000105 0.000181 0.000096 4 H 0.000015 -0.000139 0.000004 -0.000298 0.002509 -0.001804 5 H 0.010947 0.000110 -0.000309 0.011403 -0.025487 -0.034454 6 C 0.612404 0.368674 -0.029072 -0.029352 -0.067520 -0.026928 7 C 5.236865 -0.059944 0.362750 0.374499 -0.047423 -0.038390 8 H -0.059944 0.605362 -0.006608 0.005399 0.000085 0.000116 9 H 0.362750 -0.006608 0.559137 -0.041666 -0.001540 0.002379 10 H 0.374499 0.005399 -0.041666 0.568239 -0.030686 -0.024470 11 C -0.047423 0.000085 -0.001540 -0.030686 5.270936 0.630219 12 C -0.038390 0.000116 0.002379 -0.024470 0.630219 5.288509 13 H -0.007102 -0.000174 0.000405 -0.007914 0.370285 -0.043384 14 H -0.030882 0.002244 -0.001603 -0.009366 0.389126 -0.030683 15 H 0.002482 -0.000113 -0.000092 0.000819 -0.030304 0.391231 16 H 0.000771 0.000005 -0.000028 -0.000022 -0.042982 0.370330 13 14 15 16 1 C 0.000822 0.000673 -0.024858 0.003140 2 C 0.000659 0.002497 -0.036450 -0.008298 3 H 0.000006 -0.000125 0.002888 -0.000209 4 H -0.000030 -0.000090 -0.002071 0.000382 5 H 0.000180 0.000647 -0.007929 -0.010490 6 C 0.002841 -0.020490 0.000256 0.000947 7 C -0.007102 -0.030882 0.002482 0.000771 8 H -0.000174 0.002244 -0.000113 0.000005 9 H 0.000405 -0.001603 -0.000092 -0.000028 10 H -0.007914 -0.009366 0.000819 -0.000022 11 C 0.370285 0.389126 -0.030304 -0.042982 12 C -0.043384 -0.030683 0.391231 0.370330 13 H 0.581087 -0.039853 0.004930 -0.007182 14 H -0.039853 0.543947 -0.007830 0.004858 15 H 0.004930 -0.007830 0.546579 -0.039664 16 H -0.007182 0.004858 -0.039664 0.582077 Mulliken atomic charges: 1 1 C -0.099987 2 C -0.360151 3 H 0.123039 4 H 0.153866 5 H 0.188956 6 C -0.092054 7 C -0.362266 8 H 0.122625 9 H 0.152098 10 H 0.185602 11 C -0.349906 12 C -0.349665 13 H 0.144423 14 H 0.196929 15 H 0.200126 16 H 0.146365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023052 2 C -0.017330 6 C 0.030571 7 C -0.024566 11 C -0.008554 12 C -0.003174 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.587030 2 C -0.697624 3 H 0.495127 4 H 0.566340 5 H 0.276375 6 C -0.585736 7 C -0.703409 8 H 0.495826 9 H 0.566736 10 H 0.272607 11 C -0.767348 12 C -0.763484 13 H 0.447784 14 H 0.274121 15 H 0.268908 16 H 0.440809 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.091904 2 C 0.145090 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.089911 7 C 0.135935 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.045443 12 C -0.053767 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 558.3993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0505 Y= 0.2362 Z= 0.2727 Tot= 0.3643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3088 YY= -41.3421 ZZ= -39.9485 XY= 0.1561 XZ= -0.1524 YZ= 5.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2243 YY= -2.8090 ZZ= -1.4153 XY= 0.1561 XZ= -0.1524 YZ= 5.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1586 YYY= -3.3125 ZZZ= -0.0164 XYY= 0.1448 XXY= 0.1247 XXZ= 0.3282 XZZ= -0.0041 YZZ= -0.3727 YYZ= 1.2638 XYZ= -0.1147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3275 YYYY= -335.8956 ZZZZ= -102.1867 XXXY= 0.6113 XXXZ= -0.6521 YYYX= 0.5825 YYYZ= 21.4451 ZZZX= -0.2393 ZZZY= 8.6324 XXYY= -111.3431 XXZZ= -76.0691 YYZZ= -73.2673 XXYZ= 6.5104 YYXZ= -0.2774 ZZXY= 0.1158 N-N= 2.345033980890D+02 E-N=-1.011206147333D+03 KE= 2.327692882125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 140.988 1.286 116.789 -0.435 16.428 68.364 Calling FoFJK, ICntrl= 100147 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 -0.079170286 0.052501591 0.040517261 2 6 0.022666196 -0.027200276 0.042706337 3 1 -0.000134871 -0.008012908 -0.001022674 4 1 -0.006418995 0.000749423 -0.004571371 5 1 0.010237076 0.014391309 0.035168815 6 6 0.078659450 0.050556106 0.036013116 7 6 -0.023024389 -0.027545107 0.037810561 8 1 0.000239694 -0.008023683 -0.000985892 9 1 0.006374341 0.000844494 -0.004491057 10 1 -0.010209357 0.013790498 0.032658026 11 6 -0.052435644 -0.008595522 -0.052620111 12 6 0.052593139 -0.006796382 -0.056457818 13 1 0.006615838 0.003023416 -0.009984838 14 1 0.012733230 -0.025073014 -0.038781795 15 1 -0.011906343 -0.027152577 -0.042877441 16 1 -0.006819078 0.002542632 -0.013081119 ------------------------------------------------------------------- Cartesian Forces: Max 0.079170286 RMS 0.031174125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051870176 RMS 0.011264699 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01768 0.00116 0.00425 0.00924 0.01032 Eigenvalues --- 0.01308 0.01425 0.01487 0.01530 0.01773 Eigenvalues --- 0.01958 0.02220 0.02255 0.03385 0.03676 Eigenvalues --- 0.03744 0.04000 0.04112 0.04340 0.04934 Eigenvalues --- 0.06714 0.06953 0.07144 0.07705 0.08166 Eigenvalues --- 0.09847 0.10525 0.11362 0.17617 0.24599 Eigenvalues --- 0.26539 0.28162 0.28513 0.33147 0.33295 Eigenvalues --- 0.33560 0.33623 0.33841 0.33868 0.51663 Eigenvalues --- 0.52924 0.59323 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 -0.37299 -0.35545 -0.23626 0.23089 0.22309 A24 A36 D40 A29 D44 1 0.21603 0.18712 -0.18058 0.17912 -0.17405 RFO step: Lambda0=2.837351744D-06 Lambda=-7.93167200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02139399 RMS(Int)= 0.00027002 Iteration 2 RMS(Cart)= 0.00023840 RMS(Int)= 0.00014229 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.02795 0.00000 0.02337 0.02316 2.52878 R2 2.07542 -0.00735 0.00000 -0.00663 -0.00663 2.06878 R3 2.91018 -0.05187 0.00000 -0.09258 -0.09279 2.81739 R4 3.84673 0.04018 0.00000 0.12071 0.12068 3.96741 R5 2.07542 -0.00642 0.00000 -0.00746 -0.00746 2.06796 R6 2.07542 -0.01089 0.00000 -0.01402 -0.01431 2.06111 R7 3.84284 0.02266 0.00000 0.07797 0.07825 3.92109 R8 3.40501 0.02370 0.00000 0.08208 0.08216 3.48717 R9 3.38565 0.03222 0.00000 0.10854 0.10850 3.49415 R10 2.50562 0.02856 0.00000 0.02331 0.02314 2.52875 R11 2.07542 -0.00740 0.00000 -0.00665 -0.00665 2.06877 R12 3.94399 0.03717 0.00000 0.11261 0.11263 4.05662 R13 2.07542 -0.00638 0.00000 -0.00748 -0.00748 2.06795 R14 2.07542 -0.01029 0.00000 -0.01347 -0.01370 2.06172 R15 3.91337 0.02001 0.00000 0.07199 0.07225 3.98562 R16 3.45281 0.02105 0.00000 0.07588 0.07593 3.52874 R17 3.42145 0.02999 0.00000 0.10307 0.10305 3.52450 R18 2.50562 0.03291 0.00000 0.02299 0.02319 2.52881 R19 2.07542 -0.00639 0.00000 -0.00742 -0.00742 2.06800 R20 2.07542 -0.01668 0.00000 -0.01902 -0.01906 2.05636 R21 2.07542 -0.01707 0.00000 -0.01981 -0.01987 2.05555 R22 2.07542 -0.00655 0.00000 -0.00753 -0.00753 2.06789 A1 2.14183 -0.00329 0.00000 -0.01619 -0.01606 2.12577 A2 2.14180 0.00417 0.00000 0.00643 0.00619 2.14799 A3 1.99956 -0.00089 0.00000 0.00977 0.00984 2.00939 A4 1.86887 0.00203 0.00000 -0.00538 -0.00550 1.86337 A5 1.81112 0.00209 0.00000 0.00032 0.00034 1.81146 A6 2.14180 0.00016 0.00000 -0.00262 -0.00269 2.13911 A7 2.14183 0.00192 0.00000 0.00279 0.00255 2.14439 A8 1.64515 0.00178 0.00000 0.01183 0.01194 1.65709 A9 1.99956 -0.00208 0.00000 -0.00017 0.00002 1.99957 A10 1.97896 -0.00660 0.00000 -0.01864 -0.01856 1.96040 A11 1.69999 -0.00036 0.00000 -0.01075 -0.01072 1.68927 A12 1.63680 -0.00169 0.00000 0.00300 0.00316 1.63996 A13 2.14180 0.00428 0.00000 0.00643 0.00622 2.14802 A14 1.99956 -0.00115 0.00000 0.00956 0.00962 2.00918 A15 1.80674 0.00296 0.00000 0.00184 0.00185 1.80859 A16 2.14183 -0.00313 0.00000 -0.01600 -0.01588 2.12596 A17 1.88421 0.00156 0.00000 -0.00616 -0.00628 1.87793 A18 2.14180 0.00037 0.00000 -0.00223 -0.00232 2.13948 A19 2.14183 0.00132 0.00000 0.00202 0.00180 2.14363 A20 1.64618 0.00190 0.00000 0.01198 0.01209 1.65828 A21 1.99956 -0.00169 0.00000 0.00021 0.00040 1.99996 A22 1.98876 -0.00678 0.00000 -0.01899 -0.01891 1.96985 A23 1.69630 -0.00041 0.00000 -0.01073 -0.01073 1.68558 A24 1.61088 -0.00091 0.00000 0.00449 0.00462 1.61550 A25 1.96899 -0.00693 0.00000 -0.01579 -0.01562 1.95337 A26 1.62569 0.00357 0.00000 0.01215 0.01219 1.63788 A27 1.77497 -0.00268 0.00000 -0.00883 -0.00882 1.76615 A28 1.29240 0.00725 0.00000 0.02203 0.02187 1.31427 A29 1.62644 -0.00326 0.00000 -0.00716 -0.00718 1.61926 A30 2.14180 0.00264 0.00000 0.00039 0.00031 2.14211 A31 2.14183 -0.00852 0.00000 -0.00922 -0.00927 2.13256 A32 1.99956 0.00588 0.00000 0.00883 0.00895 2.00851 A33 1.99850 -0.00815 0.00000 -0.01898 -0.01879 1.97971 A34 1.59141 0.00486 0.00000 0.01514 0.01519 1.60660 A35 1.77678 -0.00277 0.00000 -0.00961 -0.00968 1.76709 A36 1.64655 -0.00390 0.00000 -0.00838 -0.00835 1.63820 A37 1.26950 0.00832 0.00000 0.02488 0.02473 1.29422 A38 2.14180 -0.00821 0.00000 -0.00879 -0.00886 2.13294 A39 2.14183 0.00226 0.00000 -0.00009 -0.00014 2.14169 A40 1.99956 0.00594 0.00000 0.00888 0.00900 2.00855 A41 1.76798 0.00828 0.00000 0.00523 0.00536 1.77334 A42 1.78355 0.00815 0.00000 0.00422 0.00435 1.78790 D1 0.00000 0.00058 0.00000 0.00300 0.00292 0.00292 D2 -3.14159 -0.00137 0.00000 -0.01480 -0.01481 3.12678 D3 -2.11873 0.00754 0.00000 0.01870 0.01847 -2.10026 D4 -3.14157 -0.00103 0.00000 -0.00636 -0.00646 3.13515 D5 0.00003 -0.00298 0.00000 -0.02416 -0.02420 -0.02417 D6 1.02289 0.00593 0.00000 0.00935 0.00909 1.03197 D7 0.00000 0.00017 0.00000 0.00033 0.00033 0.00033 D8 -3.14157 0.00135 0.00000 0.00842 0.00856 -3.13301 D9 -1.09441 0.00455 0.00000 0.00698 0.00704 -1.08737 D10 -3.14157 -0.00131 0.00000 -0.00833 -0.00848 3.13314 D11 0.00004 -0.00014 0.00000 -0.00024 -0.00025 -0.00020 D12 2.04721 0.00306 0.00000 -0.00167 -0.00177 2.04544 D13 1.11022 -0.00465 0.00000 -0.00692 -0.00698 1.10324 D14 -2.03135 -0.00347 0.00000 0.00117 0.00125 -2.03010 D15 0.01581 -0.00028 0.00000 -0.00027 -0.00027 0.01554 D16 -3.04301 -0.00535 0.00000 -0.01631 -0.01632 -3.05934 D17 -0.92176 -0.00434 0.00000 -0.00749 -0.00747 -0.92923 D18 -0.91435 0.00267 0.00000 0.00700 0.00676 -0.90759 D19 -3.13308 0.00021 0.00000 0.00525 0.00512 -3.12795 D20 3.12586 0.00430 0.00000 0.01103 0.01083 3.13669 D21 0.90713 0.00184 0.00000 0.00928 0.00920 0.91633 D22 -3.14157 0.00064 0.00000 0.00593 0.00602 -3.13555 D23 0.00003 0.00260 0.00000 0.02325 0.02328 0.02331 D24 -1.00943 -0.00636 0.00000 -0.00994 -0.00971 -1.01915 D25 0.00000 -0.00063 0.00000 -0.00282 -0.00275 -0.00276 D26 -3.14159 0.00132 0.00000 0.01450 0.01451 -3.12708 D27 2.13214 -0.00764 0.00000 -0.01869 -0.01848 2.11365 D28 0.88624 0.00440 0.00000 0.00731 0.00731 0.89355 D29 3.01258 0.00540 0.00000 0.01637 0.01638 3.02895 D30 0.87828 -0.00288 0.00000 -0.00748 -0.00723 0.87105 D31 3.10557 -0.00051 0.00000 -0.00627 -0.00612 3.09945 D32 3.12627 -0.00432 0.00000 -0.01119 -0.01099 3.11528 D33 -0.92962 -0.00195 0.00000 -0.00999 -0.00989 -0.93951 D34 0.02249 -0.00009 0.00000 -0.00020 -0.00022 0.02226 D35 0.57606 -0.00696 0.00000 -0.01892 -0.01854 0.55751 D36 -1.22283 0.00283 0.00000 0.00150 0.00162 -1.22121 D37 1.91877 0.00141 0.00000 0.00482 0.00495 1.92372 D38 -0.52738 0.00622 0.00000 0.01696 0.01660 -0.51078 D39 0.02619 -0.00065 0.00000 -0.00176 -0.00172 0.02447 D40 -1.77269 0.00915 0.00000 0.01866 0.01844 -1.75425 D41 1.36891 0.00772 0.00000 0.02198 0.02177 1.39068 D42 -1.89625 -0.00098 0.00000 -0.00390 -0.00406 -1.90031 D43 -1.34268 -0.00785 0.00000 -0.02262 -0.02238 -1.36506 D44 -3.14157 0.00194 0.00000 -0.00220 -0.00221 3.13940 D45 0.00003 0.00051 0.00000 0.00112 0.00111 0.00114 D46 1.24532 -0.00260 0.00000 -0.00122 -0.00136 1.24395 D47 1.79889 -0.00947 0.00000 -0.01994 -0.01968 1.77920 D48 0.00000 0.00033 0.00000 0.00048 0.00048 0.00048 D49 -3.14159 -0.00110 0.00000 0.00380 0.00381 -3.13778 D50 0.73215 -0.00252 0.00000 -0.01857 -0.01830 0.71385 D51 -1.11947 0.00503 0.00000 -0.00071 -0.00066 -1.12013 D52 2.02210 0.00353 0.00000 0.00177 0.00184 2.02394 D53 -0.71247 0.00241 0.00000 0.01835 0.01809 -0.69438 D54 1.15522 -0.00594 0.00000 -0.00163 -0.00171 1.15351 D55 -1.98638 -0.00462 0.00000 -0.00470 -0.00480 -1.99118 Item Value Threshold Converged? Maximum Force 0.051870 0.000450 NO RMS Force 0.011265 0.000300 NO Maximum Displacement 0.064488 0.001800 NO RMS Displacement 0.021450 0.001200 NO Predicted change in Energy=-3.071265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794970 0.661221 0.020114 2 6 0 -1.064625 -0.460058 0.014179 3 1 0 -1.330183 1.652407 0.017410 4 1 0 0.029636 -0.450182 0.009039 5 1 0 -1.509047 -1.455970 0.030302 6 6 0 -3.285868 0.661041 0.019096 7 6 0 -4.015961 -0.460383 0.012533 8 1 0 -3.750677 1.652204 0.015957 9 1 0 -5.110214 -0.451152 0.006268 10 1 0 -3.570452 -1.456159 0.028821 11 6 0 -3.192465 -1.205898 -1.780332 12 6 0 -1.854644 -1.178653 -1.764844 13 1 0 -3.765844 -2.137241 -1.742719 14 1 0 -3.790144 -0.298136 -1.833977 15 1 0 -1.293211 -0.247839 -1.804603 16 1 0 -1.245249 -2.086152 -1.714581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338173 0.000000 3 H 1.094753 2.129094 0.000000 4 H 2.136476 1.094318 2.504009 0.000000 5 H 2.136435 1.090692 3.113546 1.838371 0.000000 6 C 1.490898 2.488133 2.192605 3.496782 2.763866 7 C 2.488142 2.951336 3.417208 4.045611 2.697430 8 H 2.192454 3.417094 2.420495 4.325603 3.832213 9 H 3.496914 4.045606 4.325936 5.139852 3.738803 10 H 2.763279 2.696590 3.831726 3.738050 2.061406 11 C 2.946308 2.881709 3.856149 3.762299 2.484920 12 C 2.564132 2.074953 3.386206 2.688465 1.849024 13 H 3.850106 3.632659 4.836521 4.507826 2.949723 14 H 2.887687 3.297021 3.644676 4.243884 3.165363 15 H 2.099463 1.845333 2.632875 2.253921 2.207496 16 H 3.295364 2.380213 4.121145 2.696775 1.873856 6 7 8 9 10 6 C 0.000000 7 C 1.338159 0.000000 8 H 1.094743 2.129181 0.000000 9 H 2.136674 1.094311 2.504505 0.000000 10 H 2.136263 1.091015 3.113611 1.838863 0.000000 11 C 2.594634 2.109099 3.421550 2.727516 1.865084 12 C 2.935186 2.888991 3.844470 3.776881 2.497647 13 H 3.341369 2.440352 4.177687 2.776541 1.907983 14 H 2.146670 1.867328 2.688428 2.269912 2.204381 15 H 2.850021 3.280324 3.600520 4.229670 3.163433 16 H 3.836252 3.647313 4.821540 4.535693 2.973703 11 12 13 14 15 11 C 0.000000 12 C 1.338188 0.000000 13 H 1.094339 2.138239 0.000000 14 H 1.088177 2.127499 1.841528 0.000000 15 H 2.127354 1.087752 3.112489 2.497613 0.000000 16 H 2.137948 1.094278 2.521270 3.112515 1.841142 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 -0.698478 -1.210692 -0.235129 2 6 0 -1.455968 -0.404856 0.518226 3 1 0 -1.138800 -1.956024 -0.905265 4 1 0 -2.549459 -0.446471 0.509426 5 1 0 -1.035787 0.334208 1.201484 6 6 0 0.791500 -1.158378 -0.238017 7 6 0 1.493555 -0.301569 0.512761 8 1 0 1.280207 -1.871292 -0.909865 9 1 0 2.587228 -0.266359 0.500251 10 1 0 1.024345 0.406547 1.197397 11 6 0 0.608521 1.428901 -0.306072 12 6 0 -0.727456 1.352153 -0.311000 13 1 0 1.159687 2.110302 0.349281 14 1 0 1.226744 0.816153 -0.959117 15 1 0 -1.266748 0.673001 -0.967598 16 1 0 -1.357465 1.966584 0.339390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2964058 4.2728279 2.5030740 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4454327427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.443863193 A.U. after 12 cycles Convg = 0.8965D-08 -V/T = 2.0074 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 -0.054393805 0.037079650 0.034602721 2 6 0.016411750 -0.016709549 0.034851546 3 1 0.001140098 -0.005687786 -0.001120598 4 1 -0.004210586 0.001045409 -0.004067351 5 1 0.007032141 0.010151983 0.030575000 6 6 0.053897611 0.035542485 0.031086564 7 6 -0.016595379 -0.016872815 0.031077265 8 1 -0.001077424 -0.005692154 -0.001096650 9 1 0.004187843 0.001111712 -0.004040480 10 1 -0.007169535 0.009708140 0.028648958 11 6 -0.033748856 -0.007998463 -0.042689317 12 6 0.033935806 -0.007040794 -0.045778047 13 1 0.005070661 0.001449103 -0.008067432 14 1 0.007937130 -0.017882119 -0.035112282 15 1 -0.007257008 -0.019286747 -0.038410899 16 1 -0.005160447 0.001081946 -0.010458997 ------------------------------------------------------------------- Cartesian Forces: Max 0.054393805 RMS 0.023370409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034016738 RMS 0.008457229 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01765 0.00116 0.00425 0.00924 0.01034 Eigenvalues --- 0.01308 0.01411 0.01487 0.01527 0.01753 Eigenvalues --- 0.01958 0.02220 0.02238 0.03358 0.03503 Eigenvalues --- 0.03697 0.03994 0.04058 0.04223 0.04932 Eigenvalues --- 0.06689 0.06965 0.07143 0.07704 0.08166 Eigenvalues --- 0.09844 0.10545 0.11360 0.18223 0.24595 Eigenvalues --- 0.26531 0.28163 0.28566 0.33147 0.33295 Eigenvalues --- 0.33560 0.33625 0.33841 0.33869 0.51656 Eigenvalues --- 0.52868 0.59281 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 -0.38215 -0.36479 -0.23336 0.22972 0.21996 A24 A36 D40 A29 D44 1 0.21494 0.18590 -0.18018 0.17797 -0.17343 RFO step: Lambda0=6.297253928D-04 Lambda=-5.94735692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02028885 RMS(Int)= 0.00029732 Iteration 2 RMS(Cart)= 0.00023934 RMS(Int)= 0.00014925 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 0.01826 0.00000 0.01887 0.01862 2.54740 R2 2.06878 -0.00466 0.00000 -0.00448 -0.00448 2.06431 R3 2.81739 -0.03402 0.00000 -0.06378 -0.06391 2.75348 R4 3.96741 0.03262 0.00000 0.12691 0.12692 4.09433 R5 2.06796 -0.00418 0.00000 -0.00531 -0.00531 2.06265 R6 2.06111 -0.00713 0.00000 -0.01120 -0.01135 2.04976 R7 3.92109 0.01988 0.00000 0.05104 0.05120 3.97230 R8 3.48717 0.02017 0.00000 0.08669 0.08682 3.57400 R9 3.49415 0.02708 0.00000 0.11947 0.11938 3.61353 R10 2.52875 0.01859 0.00000 0.01855 0.01834 2.54709 R11 2.06877 -0.00469 0.00000 -0.00445 -0.00445 2.06431 R12 4.05662 0.03026 0.00000 0.11824 0.11828 4.17490 R13 2.06795 -0.00416 0.00000 -0.00531 -0.00531 2.06264 R14 2.06172 -0.00671 0.00000 -0.01055 -0.01064 2.05108 R15 3.98562 0.01783 0.00000 0.04736 0.04750 4.03312 R16 3.52874 0.01810 0.00000 0.08072 0.08081 3.60955 R17 3.52450 0.02537 0.00000 0.11354 0.11349 3.63798 R18 2.52881 0.02151 0.00000 0.01974 0.01987 2.54868 R19 2.06800 -0.00416 0.00000 -0.00540 -0.00540 2.06260 R20 2.05636 -0.01067 0.00000 -0.01347 -0.01348 2.04287 R21 2.05555 -0.01092 0.00000 -0.01412 -0.01412 2.04143 R22 2.06789 -0.00425 0.00000 -0.00540 -0.00540 2.06249 A1 2.12577 -0.00298 0.00000 -0.01366 -0.01357 2.11220 A2 2.14799 0.00255 0.00000 -0.00098 -0.00123 2.14676 A3 2.00939 0.00042 0.00000 0.01450 0.01452 2.02391 A4 1.86337 0.00075 0.00000 -0.01394 -0.01396 1.84941 A5 1.81146 0.00100 0.00000 -0.00075 -0.00078 1.81068 A6 2.13911 -0.00022 0.00000 -0.00348 -0.00356 2.13554 A7 2.14439 0.00122 0.00000 0.00297 0.00243 2.14681 A8 1.65709 0.00196 0.00000 0.01555 0.01573 1.67282 A9 1.99957 -0.00103 0.00000 0.00001 0.00011 1.99968 A10 1.96040 -0.00507 0.00000 -0.02330 -0.02336 1.93704 A11 1.68927 -0.00096 0.00000 -0.01940 -0.01930 1.66997 A12 1.63996 -0.00077 0.00000 0.02525 0.02541 1.66536 A13 2.14802 0.00267 0.00000 -0.00070 -0.00093 2.14709 A14 2.00918 0.00022 0.00000 0.01431 0.01433 2.02351 A15 1.80859 0.00163 0.00000 -0.00012 -0.00015 1.80843 A16 2.12596 -0.00290 0.00000 -0.01373 -0.01365 2.11230 A17 1.87793 0.00042 0.00000 -0.01409 -0.01413 1.86380 A18 2.13948 -0.00008 0.00000 -0.00300 -0.00309 2.13639 A19 2.14363 0.00083 0.00000 0.00255 0.00208 2.14571 A20 1.65828 0.00205 0.00000 0.01519 0.01535 1.67363 A21 1.99996 -0.00079 0.00000 -0.00002 0.00010 2.00006 A22 1.96985 -0.00521 0.00000 -0.02345 -0.02350 1.94634 A23 1.68558 -0.00099 0.00000 -0.01905 -0.01898 1.66660 A24 1.61550 -0.00022 0.00000 0.02512 0.02525 1.64075 A25 1.95337 -0.00485 0.00000 -0.01263 -0.01263 1.94074 A26 1.63788 0.00301 0.00000 0.01257 0.01263 1.65051 A27 1.76615 -0.00208 0.00000 -0.01251 -0.01218 1.75397 A28 1.31427 0.00579 0.00000 0.02252 0.02227 1.33654 A29 1.61926 -0.00264 0.00000 0.00967 0.00959 1.62885 A30 2.14211 0.00137 0.00000 -0.00320 -0.00327 2.13883 A31 2.13256 -0.00552 0.00000 -0.00413 -0.00432 2.12825 A32 2.00851 0.00415 0.00000 0.00729 0.00737 2.01588 A33 1.97971 -0.00582 0.00000 -0.01607 -0.01608 1.96363 A34 1.60660 0.00401 0.00000 0.01584 0.01592 1.62252 A35 1.76709 -0.00227 0.00000 -0.01436 -0.01406 1.75304 A36 1.63820 -0.00308 0.00000 0.00953 0.00949 1.64770 A37 1.29422 0.00666 0.00000 0.02626 0.02598 1.32020 A38 2.13294 -0.00533 0.00000 -0.00404 -0.00424 2.12869 A39 2.14169 0.00113 0.00000 -0.00351 -0.00356 2.13813 A40 2.00855 0.00420 0.00000 0.00749 0.00754 2.01609 A41 1.77334 0.00543 0.00000 -0.01038 -0.01027 1.76307 A42 1.78790 0.00527 0.00000 -0.01251 -0.01237 1.77553 D1 0.00292 0.00048 0.00000 0.00595 0.00587 0.00878 D2 3.12678 -0.00186 0.00000 -0.03053 -0.03064 3.09615 D3 -2.10026 0.00552 0.00000 0.02508 0.02498 -2.07528 D4 3.13515 -0.00124 0.00000 -0.01270 -0.01270 3.12245 D5 -0.02417 -0.00358 0.00000 -0.04918 -0.04921 -0.07338 D6 1.03197 0.00380 0.00000 0.00642 0.00641 1.03839 D7 0.00033 0.00013 0.00000 0.00042 0.00042 0.00075 D8 -3.13301 0.00153 0.00000 0.01738 0.01756 -3.11545 D9 -1.08737 0.00322 0.00000 0.00749 0.00757 -1.07980 D10 3.13314 -0.00150 0.00000 -0.01722 -0.01741 3.11572 D11 -0.00020 -0.00010 0.00000 -0.00026 -0.00027 -0.00047 D12 2.04544 0.00159 0.00000 -0.01016 -0.01026 2.03517 D13 1.10324 -0.00327 0.00000 -0.00713 -0.00724 1.09600 D14 -2.03010 -0.00187 0.00000 0.00982 0.00990 -2.02020 D15 0.01554 -0.00018 0.00000 -0.00007 -0.00009 0.01545 D16 -3.05934 -0.00429 0.00000 -0.01982 -0.01987 -3.07921 D17 -0.92923 -0.00293 0.00000 -0.01021 -0.01027 -0.93950 D18 -0.90759 0.00181 0.00000 0.00162 0.00133 -0.90626 D19 -3.12795 0.00040 0.00000 0.00263 0.00248 -3.12547 D20 3.13669 0.00312 0.00000 0.00659 0.00644 -3.14006 D21 0.91633 0.00170 0.00000 0.00760 0.00759 0.92392 D22 -3.13555 0.00097 0.00000 0.01297 0.01297 -3.12259 D23 0.02331 0.00328 0.00000 0.04704 0.04705 0.07036 D24 -1.01915 -0.00413 0.00000 -0.00646 -0.00645 -1.02560 D25 -0.00276 -0.00051 0.00000 -0.00497 -0.00489 -0.00764 D26 -3.12708 0.00181 0.00000 0.02911 0.02919 -3.09788 D27 2.11365 -0.00560 0.00000 -0.02439 -0.02430 2.08935 D28 0.89355 0.00300 0.00000 0.01020 0.01026 0.90382 D29 3.02895 0.00433 0.00000 0.01982 0.01986 3.04881 D30 0.87105 -0.00196 0.00000 -0.00222 -0.00192 0.86914 D31 3.09945 -0.00062 0.00000 -0.00384 -0.00367 3.09578 D32 3.11528 -0.00314 0.00000 -0.00700 -0.00684 3.10844 D33 -0.93951 -0.00180 0.00000 -0.00863 -0.00860 -0.94810 D34 0.02226 -0.00008 0.00000 -0.00012 -0.00014 0.02212 D35 0.55751 -0.00525 0.00000 -0.01631 -0.01609 0.54143 D36 -1.22121 0.00188 0.00000 -0.01681 -0.01675 -1.23796 D37 1.92372 0.00136 0.00000 0.00588 0.00592 1.92964 D38 -0.51078 0.00467 0.00000 0.01425 0.01405 -0.49672 D39 0.02447 -0.00050 0.00000 -0.00194 -0.00189 0.02258 D40 -1.75425 0.00663 0.00000 -0.00244 -0.00255 -1.75680 D41 1.39068 0.00611 0.00000 0.02025 0.02012 1.41080 D42 -1.90031 -0.00105 0.00000 -0.00460 -0.00467 -1.90498 D43 -1.36506 -0.00623 0.00000 -0.02079 -0.02061 -1.38568 D44 3.13940 0.00091 0.00000 -0.02129 -0.02128 3.11812 D45 0.00114 0.00039 0.00000 0.00140 0.00140 0.00254 D46 1.24395 -0.00173 0.00000 0.01630 0.01621 1.26017 D47 1.77920 -0.00690 0.00000 0.00011 0.00027 1.77947 D48 0.00048 0.00023 0.00000 -0.00039 -0.00039 0.00009 D49 -3.13778 -0.00029 0.00000 0.02230 0.02228 -3.11550 D50 0.71385 -0.00275 0.00000 -0.02233 -0.02193 0.69193 D51 -1.12013 0.00272 0.00000 -0.01281 -0.01270 -1.13283 D52 2.02394 0.00209 0.00000 0.00661 0.00682 2.03076 D53 -0.69438 0.00268 0.00000 0.02268 0.02227 -0.67211 D54 1.15351 -0.00346 0.00000 0.01075 0.01062 1.16413 D55 -1.99118 -0.00298 0.00000 -0.01035 -0.01058 -2.00176 Item Value Threshold Converged? Maximum Force 0.034017 0.000450 NO RMS Force 0.008457 0.000300 NO Maximum Displacement 0.087980 0.001800 NO RMS Displacement 0.020342 0.001200 NO Predicted change in Energy=-2.276778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812138 0.673413 0.040997 2 6 0 -1.077660 -0.456839 0.025210 3 1 0 -1.334147 1.655606 0.029818 4 1 0 0.013654 -0.444171 0.008961 5 1 0 -1.516551 -1.447422 0.076859 6 6 0 -3.269218 0.673067 0.039363 7 6 0 -4.003410 -0.457165 0.022785 8 1 0 -3.747255 1.655233 0.027576 9 1 0 -5.094692 -0.445595 0.004214 10 1 0 -3.562950 -1.447861 0.073509 11 6 0 -3.197433 -1.215216 -1.802239 12 6 0 -1.849076 -1.188149 -1.788270 13 1 0 -3.766441 -2.146038 -1.768540 14 1 0 -3.786922 -0.311533 -1.869402 15 1 0 -1.295037 -0.262406 -1.843445 16 1 0 -1.244640 -2.095873 -1.744734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348026 0.000000 3 H 1.092384 2.127963 0.000000 4 H 2.140920 1.091509 2.495209 0.000000 5 H 2.141635 1.084688 3.108740 1.831024 0.000000 6 C 1.457081 2.465728 2.170247 3.467909 2.751313 7 C 2.465808 2.925751 3.404235 4.017109 2.677312 8 H 2.169983 3.404054 2.413108 4.307235 3.821640 9 H 3.468240 4.017102 4.307830 5.108348 3.716453 10 H 2.750673 2.676027 3.821122 3.715326 2.046401 11 C 2.980517 2.899680 3.881995 3.766435 2.531855 12 C 2.610171 2.102048 3.414313 2.693196 1.912198 13 H 3.878534 3.646982 4.858255 4.510541 2.992585 14 H 2.918820 3.309194 3.673251 4.241487 3.198868 15 H 2.166627 1.891277 2.681308 2.275329 2.267355 16 H 3.343626 2.418061 4.150981 2.717880 1.952595 6 7 8 9 10 6 C 0.000000 7 C 1.347863 0.000000 8 H 1.092386 2.127877 0.000000 9 H 2.141260 1.091501 2.495919 0.000000 10 H 2.141443 1.085384 3.108902 1.831823 0.000000 11 C 2.638610 2.134234 3.448189 2.730417 1.925138 12 C 2.970046 2.907820 3.871072 3.781324 2.543823 13 H 3.385719 2.473316 4.204290 2.792563 1.980404 14 H 2.209262 1.910091 2.732813 2.288814 2.261926 15 H 2.884002 3.294850 3.632001 4.229040 3.197412 16 H 3.866387 3.663374 4.845097 4.539288 3.016702 11 12 13 14 15 11 C 0.000000 12 C 1.348702 0.000000 13 H 1.091483 2.143416 0.000000 14 H 1.081042 2.128447 1.837390 0.000000 15 H 2.128064 1.080280 3.108299 2.492504 0.000000 16 H 2.142957 1.091422 2.522413 3.108474 1.836814 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 -0.553325 -1.290515 -0.243221 2 6 0 -1.392844 -0.561876 0.519320 3 1 0 -0.932108 -2.057819 -0.922244 4 1 0 -2.474414 -0.707634 0.500557 5 1 0 -1.049830 0.178793 1.233672 6 6 0 0.890177 -1.092082 -0.246520 7 6 0 1.505759 -0.164278 0.513069 8 1 0 1.458575 -1.729647 -0.927505 9 1 0 2.586401 -0.012463 0.489852 10 1 0 0.977404 0.458164 1.228237 11 6 0 0.462287 1.511076 -0.298912 12 6 0 -0.869729 1.299670 -0.305060 13 1 0 0.938374 2.238288 0.361268 14 1 0 1.128267 0.982846 -0.966816 15 1 0 -1.333490 0.592701 -0.977462 16 1 0 -1.553126 1.844805 0.348390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3268412 4.1586976 2.4802431 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5707667498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.466620941 A.U. after 13 cycles Convg = 0.8949D-08 -V/T = 2.0077 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 -0.034306507 0.026236257 0.029506583 2 6 0.011892999 -0.010060092 0.027855323 3 1 0.001477061 -0.003919463 -0.001225496 4 1 -0.002654568 0.001137178 -0.003431246 5 1 0.004743886 0.006481987 0.026519504 6 6 0.033836498 0.025443355 0.026964854 7 6 -0.012024282 -0.010416962 0.025046306 8 1 -0.001435740 -0.003916158 -0.001205151 9 1 0.002655542 0.001188421 -0.003464090 10 1 -0.004917645 0.006392989 0.024874253 11 6 -0.021223832 -0.007067078 -0.033927951 12 6 0.021405029 -0.006929128 -0.036439402 13 1 0.003788071 0.000475518 -0.006451018 14 1 0.004574780 -0.012258536 -0.031839795 15 1 -0.003992124 -0.013051685 -0.034500711 16 1 -0.003819167 0.000263398 -0.008281963 ------------------------------------------------------------------- Cartesian Forces: Max 0.036439402 RMS 0.017601400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026362985 RMS 0.006403264 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01631 0.00116 0.00425 0.00923 0.01042 Eigenvalues --- 0.01308 0.01341 0.01484 0.01526 0.01708 Eigenvalues --- 0.01958 0.02186 0.02219 0.03020 0.03407 Eigenvalues --- 0.03690 0.03976 0.04030 0.04193 0.04928 Eigenvalues --- 0.06676 0.06982 0.07138 0.07698 0.08164 Eigenvalues --- 0.09835 0.10546 0.11351 0.18625 0.24574 Eigenvalues --- 0.26512 0.28152 0.28615 0.33147 0.33296 Eigenvalues --- 0.33559 0.33627 0.33840 0.33870 0.51640 Eigenvalues --- 0.52783 0.59237 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.39425 0.37760 0.22990 -0.22739 -0.21600 A24 A36 D40 A29 D44 1 -0.21211 -0.18282 0.17800 -0.17532 0.17402 RFO step: Lambda0=1.878240395D-03 Lambda=-4.66966856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02051133 RMS(Int)= 0.00041299 Iteration 2 RMS(Cart)= 0.00030564 RMS(Int)= 0.00020804 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54740 0.01205 0.00000 0.01553 0.01523 2.56263 R2 2.06431 -0.00286 0.00000 -0.00300 -0.00300 2.06131 R3 2.75348 -0.01946 0.00000 -0.03044 -0.03048 2.72300 R4 4.09433 0.02636 0.00000 0.12743 0.12750 4.22183 R5 2.06265 -0.00259 0.00000 -0.00335 -0.00335 2.05930 R6 2.04976 -0.00419 0.00000 -0.00694 -0.00688 2.04288 R7 3.97230 0.01707 0.00000 0.02583 0.02577 3.99807 R8 3.57400 0.01718 0.00000 0.08851 0.08870 3.66270 R9 3.61353 0.02269 0.00000 0.12433 0.12424 3.73777 R10 2.54709 0.01232 0.00000 0.01537 0.01510 2.56220 R11 2.06431 -0.00288 0.00000 -0.00301 -0.00301 2.06131 R12 4.17490 0.02455 0.00000 0.11879 0.11887 4.29377 R13 2.06264 -0.00258 0.00000 -0.00337 -0.00337 2.05926 R14 2.05108 -0.00404 0.00000 -0.00695 -0.00687 2.04421 R15 4.03312 0.01547 0.00000 0.02379 0.02372 4.05684 R16 3.60955 0.01556 0.00000 0.08268 0.08280 3.69235 R17 3.63798 0.02126 0.00000 0.11531 0.11529 3.75327 R18 2.54868 0.01420 0.00000 0.01763 0.01767 2.56635 R19 2.06260 -0.00258 0.00000 -0.00361 -0.00361 2.05900 R20 2.04287 -0.00624 0.00000 -0.00832 -0.00826 2.03462 R21 2.04143 -0.00637 0.00000 -0.00854 -0.00845 2.03298 R22 2.06249 -0.00267 0.00000 -0.00374 -0.00374 2.05875 A1 2.11220 -0.00237 0.00000 -0.00832 -0.00829 2.10392 A2 2.14676 0.00144 0.00000 -0.00671 -0.00697 2.13979 A3 2.02391 0.00089 0.00000 0.01447 0.01444 2.03836 A4 1.84941 0.00007 0.00000 -0.01824 -0.01812 1.83129 A5 1.81068 0.00021 0.00000 -0.00224 -0.00235 1.80833 A6 2.13554 -0.00040 0.00000 -0.00391 -0.00404 2.13150 A7 2.14681 0.00065 0.00000 0.00250 0.00162 2.14843 A8 1.67282 0.00186 0.00000 0.01794 0.01816 1.69099 A9 1.99968 -0.00036 0.00000 -0.00082 -0.00091 1.99877 A10 1.93704 -0.00380 0.00000 -0.02511 -0.02529 1.91175 A11 1.66997 -0.00112 0.00000 -0.02368 -0.02350 1.64647 A12 1.66536 0.00000 0.00000 0.04330 0.04340 1.70877 A13 2.14709 0.00143 0.00000 -0.00754 -0.00780 2.13929 A14 2.02351 0.00082 0.00000 0.01488 0.01486 2.03836 A15 1.80843 0.00059 0.00000 -0.00340 -0.00350 1.80494 A16 2.11230 -0.00228 0.00000 -0.00787 -0.00784 2.10446 A17 1.86380 -0.00013 0.00000 -0.01742 -0.01732 1.84648 A18 2.13639 -0.00031 0.00000 -0.00311 -0.00321 2.13318 A19 2.14571 0.00036 0.00000 0.00145 0.00069 2.14640 A20 1.67363 0.00193 0.00000 0.01745 0.01765 1.69128 A21 2.00006 -0.00015 0.00000 -0.00025 -0.00028 1.99978 A22 1.94634 -0.00393 0.00000 -0.02550 -0.02566 1.92068 A23 1.66660 -0.00115 0.00000 -0.02322 -0.02310 1.64350 A24 1.64075 0.00034 0.00000 0.04072 0.04080 1.68155 A25 1.94074 -0.00315 0.00000 -0.00873 -0.00886 1.93188 A26 1.65051 0.00237 0.00000 0.01233 0.01238 1.66290 A27 1.75397 -0.00142 0.00000 -0.01363 -0.01305 1.74092 A28 1.33654 0.00445 0.00000 0.02206 0.02177 1.35831 A29 1.62885 -0.00191 0.00000 0.02434 0.02414 1.65299 A30 2.13883 0.00051 0.00000 -0.00591 -0.00598 2.13285 A31 2.12825 -0.00343 0.00000 -0.00069 -0.00116 2.12709 A32 2.01588 0.00292 0.00000 0.00589 0.00587 2.02176 A33 1.96363 -0.00395 0.00000 -0.01286 -0.01301 1.95062 A34 1.62252 0.00315 0.00000 0.01590 0.01597 1.63849 A35 1.75304 -0.00162 0.00000 -0.01577 -0.01517 1.73787 A36 1.64770 -0.00218 0.00000 0.02498 0.02480 1.67250 A37 1.32020 0.00511 0.00000 0.02581 0.02549 1.34569 A38 2.12869 -0.00335 0.00000 -0.00147 -0.00195 2.12675 A39 2.13813 0.00043 0.00000 -0.00542 -0.00549 2.13264 A40 2.01609 0.00292 0.00000 0.00606 0.00597 2.02206 A41 1.76307 0.00338 0.00000 -0.02302 -0.02290 1.74017 A42 1.77553 0.00317 0.00000 -0.02619 -0.02601 1.74952 D1 0.00878 0.00044 0.00000 0.00878 0.00872 0.01750 D2 3.09615 -0.00212 0.00000 -0.04404 -0.04417 3.05197 D3 -2.07528 0.00402 0.00000 0.02857 0.02866 -2.04662 D4 3.12245 -0.00136 0.00000 -0.01609 -0.01602 3.10643 D5 -0.07338 -0.00392 0.00000 -0.06891 -0.06891 -0.14228 D6 1.03839 0.00222 0.00000 0.00371 0.00393 1.04232 D7 0.00075 0.00007 0.00000 -0.00010 -0.00011 0.00065 D8 -3.11545 0.00169 0.00000 0.02377 0.02393 -3.09151 D9 -1.07980 0.00234 0.00000 0.00782 0.00792 -1.07188 D10 3.11572 -0.00170 0.00000 -0.02412 -0.02429 3.09143 D11 -0.00047 -0.00008 0.00000 -0.00024 -0.00025 -0.00073 D12 2.03517 0.00058 0.00000 -0.01620 -0.01627 2.01891 D13 1.09600 -0.00237 0.00000 -0.00767 -0.00781 1.08819 D14 -2.02020 -0.00075 0.00000 0.01620 0.01623 -2.00397 D15 0.01545 -0.00009 0.00000 0.00024 0.00021 0.01566 D16 -3.07921 -0.00327 0.00000 -0.02069 -0.02080 -3.10001 D17 -0.93950 -0.00211 0.00000 -0.01389 -0.01398 -0.95348 D18 -0.90626 0.00118 0.00000 -0.00255 -0.00289 -0.90916 D19 -3.12547 0.00042 0.00000 -0.00035 -0.00049 -3.12597 D20 -3.14006 0.00222 0.00000 0.00258 0.00250 -3.13755 D21 0.92392 0.00146 0.00000 0.00478 0.00491 0.92882 D22 -3.12259 0.00122 0.00000 0.01777 0.01769 -3.10490 D23 0.07036 0.00367 0.00000 0.06539 0.06534 0.13570 D24 -1.02560 -0.00243 0.00000 -0.00257 -0.00276 -1.02836 D25 -0.00764 -0.00043 0.00000 -0.00697 -0.00691 -0.01456 D26 -3.09788 0.00202 0.00000 0.04066 0.04073 -3.05715 D27 2.08935 -0.00408 0.00000 -0.02730 -0.02737 2.06198 D28 0.90382 0.00212 0.00000 0.01350 0.01355 0.91736 D29 3.04881 0.00330 0.00000 0.02044 0.02054 3.06935 D30 0.86914 -0.00120 0.00000 0.00273 0.00305 0.87219 D31 3.09578 -0.00057 0.00000 -0.00072 -0.00056 3.09522 D32 3.10844 -0.00218 0.00000 -0.00199 -0.00190 3.10653 D33 -0.94810 -0.00155 0.00000 -0.00544 -0.00552 -0.95362 D34 0.02212 -0.00010 0.00000 -0.00034 -0.00036 0.02176 D35 0.54143 -0.00388 0.00000 -0.01349 -0.01352 0.52790 D36 -1.23796 0.00096 0.00000 -0.03285 -0.03290 -1.27086 D37 1.92964 0.00123 0.00000 0.00711 0.00703 1.93667 D38 -0.49672 0.00342 0.00000 0.01136 0.01141 -0.48531 D39 0.02258 -0.00035 0.00000 -0.00179 -0.00176 0.02083 D40 -1.75680 0.00449 0.00000 -0.02115 -0.02113 -1.77793 D41 1.41080 0.00475 0.00000 0.01881 0.01880 1.42960 D42 -1.90498 -0.00104 0.00000 -0.00598 -0.00592 -1.91090 D43 -1.38568 -0.00482 0.00000 -0.01913 -0.01909 -1.40476 D44 3.11812 0.00002 0.00000 -0.03849 -0.03846 3.07966 D45 0.00254 0.00029 0.00000 0.00147 0.00147 0.00401 D46 1.26017 -0.00090 0.00000 0.03166 0.03169 1.29186 D47 1.77947 -0.00468 0.00000 0.01851 0.01853 1.79800 D48 0.00009 0.00016 0.00000 -0.00085 -0.00085 -0.00076 D49 -3.11550 0.00043 0.00000 0.03911 0.03908 -3.07642 D50 0.69193 -0.00268 0.00000 -0.02480 -0.02420 0.66772 D51 -1.13283 0.00104 0.00000 -0.02434 -0.02423 -1.15706 D52 2.03076 0.00119 0.00000 0.01095 0.01128 2.04204 D53 -0.67211 0.00260 0.00000 0.02474 0.02412 -0.64799 D54 1.16413 -0.00165 0.00000 0.02204 0.02190 1.18604 D55 -2.00176 -0.00193 0.00000 -0.01545 -0.01580 -2.01756 Item Value Threshold Converged? Maximum Force 0.026363 0.000450 NO RMS Force 0.006403 0.000300 NO Maximum Displacement 0.105008 0.001800 NO RMS Displacement 0.020534 0.001200 NO Predicted change in Energy=-1.707338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820823 0.684754 0.061518 2 6 0 -1.090269 -0.457321 0.031221 3 1 0 -1.329070 1.658158 0.039105 4 1 0 -0.001016 -0.447830 0.000225 5 1 0 -1.527688 -1.440725 0.132427 6 6 0 -3.261773 0.684897 0.059932 7 6 0 -3.991798 -0.457223 0.028760 8 1 0 -3.753292 1.658408 0.037143 9 1 0 -5.080932 -0.449895 -0.006081 10 1 0 -3.551331 -1.440447 0.125909 11 6 0 -3.201603 -1.218248 -1.816536 12 6 0 -1.843863 -1.191895 -1.804161 13 1 0 -3.764543 -2.150743 -1.789606 14 1 0 -3.786860 -0.319326 -1.909470 15 1 0 -1.293079 -0.271527 -1.887380 16 1 0 -1.245976 -2.101988 -1.770344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356083 0.000000 3 H 1.090797 2.128929 0.000000 4 H 2.144341 1.089735 2.490065 0.000000 5 H 2.146770 1.081047 3.106644 1.825936 0.000000 6 C 1.440951 2.453756 2.164027 3.452415 2.744190 7 C 2.453227 2.901531 3.400745 3.990895 2.655158 8 H 2.164032 3.401182 2.424223 4.303159 3.816677 9 H 3.452581 3.990845 4.303766 5.079920 3.691406 10 H 2.741403 2.651854 3.814097 3.688607 2.023654 11 C 3.009163 2.907051 3.901730 3.760042 2.578748 12 C 2.646338 2.115687 3.432993 2.684311 1.977943 13 H 3.904453 3.651689 4.876826 4.501948 3.033456 14 H 2.959439 3.325196 3.707846 4.242177 3.245110 15 H 2.234098 1.938216 2.726962 2.294245 2.345567 16 H 3.384095 2.444342 4.173692 2.724165 2.034002 6 7 8 9 10 6 C 0.000000 7 C 1.355856 0.000000 8 H 1.090796 2.129050 0.000000 9 H 2.145099 1.089716 2.491874 0.000000 10 H 2.145993 1.081748 3.106698 1.827100 0.000000 11 C 2.673334 2.146785 3.466358 2.720293 1.986145 12 C 3.001277 2.917700 3.893655 3.776543 2.588899 13 H 3.422633 2.495217 4.224544 2.794052 2.054063 14 H 2.272163 1.953907 2.775223 2.305333 2.335627 15 H 2.929595 3.314991 3.671660 4.233076 3.243364 16 H 3.896161 3.671725 4.867671 4.533092 3.057461 11 12 13 14 15 11 C 0.000000 12 C 1.358052 0.000000 13 H 1.089575 2.146768 0.000000 14 H 1.076673 2.132535 1.835471 0.000000 15 H 2.131610 1.075809 3.106307 2.494337 0.000000 16 H 2.146533 1.089441 2.519112 3.106981 1.834803 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 -1.062774 0.933149 -0.249000 2 6 0 -0.093386 1.488336 0.519775 3 1 0 -1.644557 1.547801 -0.937163 4 1 0 0.127838 2.555036 0.492703 5 1 0 0.452323 0.935892 1.271885 6 6 0 -1.335520 -0.481750 -0.252742 7 6 0 -0.642956 -1.360665 0.512902 8 1 0 -2.103905 -0.832498 -0.942955 9 1 0 -0.831392 -2.433483 0.480771 10 1 0 0.072142 -1.051711 1.263476 11 6 0 1.299614 -0.930243 -0.293229 12 6 0 1.530436 0.408032 -0.300150 13 1 0 1.835792 -1.608535 0.369798 14 1 0 0.613944 -1.392473 -0.982740 15 1 0 1.038762 1.065389 -0.995493 16 1 0 2.266559 0.873426 0.354383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3575729 4.0614961 2.4627022 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424999812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.483736269 A.U. after 15 cycles Convg = 0.5998D-08 -V/T = 2.0080 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 -0.024090464 0.018887089 0.025276503 2 6 0.008671132 -0.006646621 0.021856810 3 1 0.001321962 -0.002699146 -0.001343547 4 1 -0.001673914 0.001122061 -0.002720220 5 1 0.003216463 0.004152529 0.022718465 6 6 0.023758568 0.017953423 0.023121172 7 6 -0.008665164 -0.006702132 0.019688504 8 1 -0.001274044 -0.002690995 -0.001293231 9 1 0.001676096 0.001175111 -0.002756052 10 1 -0.003601075 0.004073273 0.021784334 11 6 -0.013323616 -0.005725287 -0.026452581 12 6 0.013489599 -0.005551035 -0.027982891 13 1 0.002762830 0.000047965 -0.005075532 14 1 0.002630832 -0.008435686 -0.029073336 15 1 -0.002118766 -0.008814428 -0.031255620 16 1 -0.002780440 -0.000146122 -0.006492780 ------------------------------------------------------------------- Cartesian Forces: Max 0.031255620 RMS 0.013818877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021381504 RMS 0.005042089 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01604 0.00116 0.00425 0.00924 0.01047 Eigenvalues --- 0.01299 0.01330 0.01494 0.01521 0.01724 Eigenvalues --- 0.01954 0.02165 0.02216 0.03014 0.03408 Eigenvalues --- 0.03686 0.03985 0.04045 0.04194 0.04923 Eigenvalues --- 0.06682 0.06971 0.07123 0.07687 0.08150 Eigenvalues --- 0.09815 0.10498 0.11327 0.18461 0.24512 Eigenvalues --- 0.26462 0.28115 0.28593 0.33147 0.33296 Eigenvalues --- 0.33559 0.33625 0.33839 0.33869 0.51613 Eigenvalues --- 0.52699 0.59224 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.39621 0.38212 0.22700 -0.22379 -0.21651 A24 A36 D40 D49 D44 1 -0.21382 -0.18015 0.17606 -0.17526 0.17415 RFO step: Lambda0=9.335239228D-04 Lambda=-3.72324582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.01956670 RMS(Int)= 0.00034412 Iteration 2 RMS(Cart)= 0.00025062 RMS(Int)= 0.00017639 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56263 0.00817 0.00000 0.01126 0.01096 2.57359 R2 2.06131 -0.00178 0.00000 -0.00181 -0.00181 2.05950 R3 2.72300 -0.01309 0.00000 -0.01873 -0.01873 2.70427 R4 4.22183 0.02138 0.00000 0.12568 0.12574 4.34757 R5 2.05930 -0.00159 0.00000 -0.00217 -0.00217 2.05713 R6 2.04288 -0.00251 0.00000 -0.00383 -0.00386 2.03903 R7 3.99807 0.01399 0.00000 0.03942 0.03933 4.03740 R8 3.66270 0.01469 0.00000 0.09798 0.09815 3.76085 R9 3.73777 0.01880 0.00000 0.12177 0.12178 3.85955 R10 2.56220 0.00825 0.00000 0.01100 0.01073 2.57293 R11 2.06131 -0.00180 0.00000 -0.00177 -0.00177 2.05954 R12 4.29377 0.01999 0.00000 0.11891 0.11897 4.41274 R13 2.05926 -0.00158 0.00000 -0.00213 -0.00213 2.05713 R14 2.04421 -0.00244 0.00000 -0.00399 -0.00397 2.04023 R15 4.05684 0.01279 0.00000 0.03641 0.03633 4.09317 R16 3.69235 0.01344 0.00000 0.09217 0.09233 3.78468 R17 3.75327 0.01794 0.00000 0.12040 0.12040 3.87367 R18 2.56635 0.00913 0.00000 0.01187 0.01187 2.57822 R19 2.05900 -0.00159 0.00000 -0.00241 -0.00241 2.05658 R20 2.03462 -0.00375 0.00000 -0.00401 -0.00394 2.03068 R21 2.03298 -0.00370 0.00000 -0.00369 -0.00359 2.02939 R22 2.05875 -0.00161 0.00000 -0.00231 -0.00231 2.05644 A1 2.10392 -0.00177 0.00000 -0.00682 -0.00680 2.09712 A2 2.13979 0.00094 0.00000 -0.00374 -0.00394 2.13585 A3 2.03836 0.00076 0.00000 0.00958 0.00955 2.04790 A4 1.83129 -0.00029 0.00000 -0.01551 -0.01538 1.81591 A5 1.80833 -0.00011 0.00000 -0.00516 -0.00523 1.80310 A6 2.13150 -0.00035 0.00000 -0.00325 -0.00336 2.12815 A7 2.14843 0.00005 0.00000 -0.00284 -0.00354 2.14490 A8 1.69099 0.00156 0.00000 0.01336 0.01351 1.70450 A9 1.99877 0.00007 0.00000 0.00214 0.00205 2.00083 A10 1.91175 -0.00283 0.00000 -0.01832 -0.01844 1.89331 A11 1.64647 -0.00104 0.00000 -0.01696 -0.01678 1.62969 A12 1.70877 0.00058 0.00000 0.03571 0.03586 1.74463 A13 2.13929 0.00110 0.00000 -0.00283 -0.00303 2.13627 A14 2.03836 0.00062 0.00000 0.00935 0.00933 2.04769 A15 1.80494 0.00026 0.00000 -0.00370 -0.00376 1.80118 A16 2.10446 -0.00178 0.00000 -0.00743 -0.00741 2.09705 A17 1.84648 -0.00045 0.00000 -0.01577 -0.01567 1.83081 A18 2.13318 -0.00029 0.00000 -0.00326 -0.00338 2.12980 A19 2.14640 -0.00001 0.00000 -0.00168 -0.00234 2.14406 A20 1.69128 0.00158 0.00000 0.01307 0.01321 1.70449 A21 1.99978 0.00010 0.00000 0.00134 0.00126 2.00104 A22 1.92068 -0.00292 0.00000 -0.01871 -0.01882 1.90186 A23 1.64350 -0.00108 0.00000 -0.01744 -0.01730 1.62620 A24 1.68155 0.00088 0.00000 0.03698 0.03710 1.71865 A25 1.93188 -0.00222 0.00000 -0.00691 -0.00698 1.92490 A26 1.66290 0.00179 0.00000 0.00851 0.00851 1.67141 A27 1.74092 -0.00093 0.00000 -0.00802 -0.00761 1.73330 A28 1.35831 0.00332 0.00000 0.01665 0.01643 1.37473 A29 1.65299 -0.00109 0.00000 0.02184 0.02175 1.67474 A30 2.13285 0.00029 0.00000 -0.00401 -0.00404 2.12881 A31 2.12709 -0.00235 0.00000 -0.00182 -0.00231 2.12478 A32 2.02176 0.00203 0.00000 0.00410 0.00412 2.02588 A33 1.95062 -0.00276 0.00000 -0.00916 -0.00923 1.94139 A34 1.63849 0.00237 0.00000 0.01115 0.01117 1.64966 A35 1.73787 -0.00116 0.00000 -0.01004 -0.00965 1.72822 A36 1.67250 -0.00124 0.00000 0.02248 0.02244 1.69494 A37 1.34569 0.00386 0.00000 0.02033 0.02008 1.36577 A38 2.12675 -0.00227 0.00000 -0.00168 -0.00218 2.12456 A39 2.13264 0.00018 0.00000 -0.00438 -0.00442 2.12822 A40 2.02206 0.00204 0.00000 0.00406 0.00402 2.02608 A41 1.74017 0.00173 0.00000 -0.02472 -0.02460 1.71557 A42 1.74952 0.00156 0.00000 -0.02674 -0.02658 1.72294 D1 0.01750 0.00048 0.00000 0.00910 0.00904 0.02654 D2 3.05197 -0.00220 0.00000 -0.03802 -0.03798 3.01399 D3 -2.04662 0.00303 0.00000 0.02356 0.02361 -2.02301 D4 3.10643 -0.00123 0.00000 -0.01344 -0.01345 3.09298 D5 -0.14228 -0.00391 0.00000 -0.06055 -0.06047 -0.20275 D6 1.04232 0.00132 0.00000 0.00103 0.00112 1.04343 D7 0.00065 0.00008 0.00000 0.00076 0.00077 0.00141 D8 -3.09151 0.00166 0.00000 0.02200 0.02215 -3.06937 D9 -1.07188 0.00159 0.00000 0.00485 0.00501 -1.06687 D10 3.09143 -0.00165 0.00000 -0.02143 -0.02157 3.06986 D11 -0.00073 -0.00006 0.00000 -0.00019 -0.00019 -0.00092 D12 2.01891 -0.00013 0.00000 -0.01734 -0.01733 2.00158 D13 1.08819 -0.00159 0.00000 -0.00375 -0.00393 1.08427 D14 -2.00397 -0.00001 0.00000 0.01749 0.01745 -1.98652 D15 0.01566 -0.00008 0.00000 0.00034 0.00032 0.01598 D16 -3.10001 -0.00244 0.00000 -0.01612 -0.01624 -3.11625 D17 -0.95348 -0.00177 0.00000 -0.01488 -0.01487 -0.96835 D18 -0.90916 0.00092 0.00000 -0.00045 -0.00068 -0.90984 D19 -3.12597 0.00047 0.00000 0.00194 0.00182 -3.12414 D20 -3.13755 0.00168 0.00000 0.00384 0.00380 -3.13375 D21 0.92882 0.00123 0.00000 0.00624 0.00631 0.93513 D22 -3.10490 0.00111 0.00000 0.01358 0.01358 -3.09131 D23 0.13570 0.00375 0.00000 0.06003 0.05996 0.19566 D24 -1.02836 -0.00152 0.00000 -0.00164 -0.00174 -1.03009 D25 -0.01456 -0.00046 0.00000 -0.00797 -0.00792 -0.02248 D26 -3.05715 0.00218 0.00000 0.03847 0.03846 -3.01869 D27 2.06198 -0.00309 0.00000 -0.02319 -0.02324 2.03874 D28 0.91736 0.00185 0.00000 0.01449 0.01448 0.93184 D29 3.06935 0.00247 0.00000 0.01590 0.01599 3.08533 D30 0.87219 -0.00101 0.00000 -0.00104 -0.00081 0.87138 D31 3.09522 -0.00060 0.00000 -0.00377 -0.00363 3.09158 D32 3.10653 -0.00174 0.00000 -0.00572 -0.00568 3.10086 D33 -0.95362 -0.00133 0.00000 -0.00845 -0.00850 -0.96212 D34 0.02176 -0.00006 0.00000 0.00045 0.00043 0.02219 D35 0.52790 -0.00285 0.00000 -0.01243 -0.01242 0.51548 D36 -1.27086 0.00016 0.00000 -0.03252 -0.03254 -1.30339 D37 1.93667 0.00102 0.00000 0.00521 0.00514 1.94182 D38 -0.48531 0.00254 0.00000 0.01171 0.01171 -0.47360 D39 0.02083 -0.00026 0.00000 -0.00117 -0.00113 0.01970 D40 -1.77793 0.00276 0.00000 -0.02125 -0.02125 -1.79918 D41 1.42960 0.00361 0.00000 0.01647 0.01643 1.44603 D42 -1.91090 -0.00084 0.00000 -0.00279 -0.00275 -1.91365 D43 -1.40476 -0.00364 0.00000 -0.01567 -0.01559 -1.42035 D44 3.07966 -0.00062 0.00000 -0.03575 -0.03571 3.04395 D45 0.00401 0.00023 0.00000 0.00197 0.00197 0.00598 D46 1.29186 -0.00013 0.00000 0.03234 0.03234 1.32420 D47 1.79800 -0.00293 0.00000 0.01946 0.01950 1.81750 D48 -0.00076 0.00009 0.00000 -0.00062 -0.00062 -0.00138 D49 -3.07642 0.00094 0.00000 0.03710 0.03706 -3.03936 D50 0.66772 -0.00235 0.00000 -0.02163 -0.02110 0.64662 D51 -1.15706 0.00008 0.00000 -0.02603 -0.02580 -1.18286 D52 2.04204 0.00080 0.00000 0.00725 0.00759 2.04962 D53 -0.64799 0.00237 0.00000 0.02274 0.02222 -0.62578 D54 1.18604 -0.00049 0.00000 0.02524 0.02501 1.21104 D55 -2.01756 -0.00134 0.00000 -0.01052 -0.01087 -2.02843 Item Value Threshold Converged? Maximum Force 0.021382 0.000450 NO RMS Force 0.005042 0.000300 NO Maximum Displacement 0.096300 0.001800 NO RMS Displacement 0.019579 0.001200 NO Predicted change in Energy=-1.412049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825717 0.692762 0.082300 2 6 0 -1.096223 -0.456456 0.039146 3 1 0 -1.325357 1.660404 0.049671 4 1 0 -0.008521 -0.446752 -0.003607 5 1 0 -1.532047 -1.432943 0.183311 6 6 0 -3.256755 0.692526 0.079929 7 6 0 -3.986021 -0.456393 0.036006 8 1 0 -3.757133 1.660153 0.046527 9 1 0 -5.073523 -0.448443 -0.011908 10 1 0 -3.548612 -1.433361 0.176868 11 6 0 -3.204518 -1.223142 -1.832938 12 6 0 -1.840487 -1.196532 -1.821763 13 1 0 -3.762871 -2.157007 -1.809976 14 1 0 -3.786446 -0.327726 -1.952633 15 1 0 -1.292568 -0.279690 -1.933394 16 1 0 -1.247120 -2.108350 -1.794876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361883 0.000000 3 H 1.089841 2.129250 0.000000 4 H 2.146642 1.088585 2.485357 0.000000 5 H 2.148271 1.079006 3.103123 1.824456 0.000000 6 C 1.431040 2.447391 2.160555 3.443248 2.739146 7 C 2.447369 2.889800 3.400022 3.977708 2.645247 8 H 2.160438 3.400078 2.431778 4.300425 3.812736 9 H 3.443759 3.977636 4.301136 5.065009 3.680951 10 H 2.738195 2.643392 3.811879 3.679430 2.016575 11 C 3.039723 2.921885 3.923047 3.763459 2.628010 12 C 2.682369 2.136498 3.453941 2.687742 2.042387 13 H 3.931216 3.663624 4.896160 4.503674 3.077993 14 H 3.004464 3.349784 3.744173 4.252715 3.296373 15 H 2.300638 1.990154 2.774452 2.323955 2.422351 16 H 3.421227 2.472885 4.196663 2.739284 2.109640 6 7 8 9 10 6 C 0.000000 7 C 1.361534 0.000000 8 H 1.089861 2.128913 0.000000 9 H 2.147299 1.088586 2.486459 0.000000 10 H 2.148016 1.079646 3.103273 1.825118 0.000000 11 C 2.707688 2.166011 3.485852 2.722038 2.049857 12 C 3.031631 2.932989 3.914676 3.779912 2.639754 13 H 3.456549 2.519828 4.244685 2.805361 2.125352 14 H 2.335121 2.002765 2.819426 2.331856 2.411176 15 H 2.976021 3.341324 3.709064 4.244551 3.297559 16 H 3.924084 3.685467 4.888001 4.536037 3.104875 11 12 13 14 15 11 C 0.000000 12 C 1.364336 0.000000 13 H 1.088297 2.149002 0.000000 14 H 1.074587 2.135113 1.834987 0.000000 15 H 2.134419 1.073907 3.105149 2.494414 0.000000 16 H 2.148592 1.088219 2.516267 3.105429 1.834463 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 -1.180526 0.797770 -0.255031 2 6 0 -0.278276 1.461656 0.519519 3 1 0 -1.810659 1.346958 -0.954371 4 1 0 -0.175885 2.544840 0.484237 5 1 0 0.285041 0.981908 1.304865 6 6 0 -1.283257 -0.629572 -0.259262 7 6 0 -0.487263 -1.420566 0.511772 8 1 0 -1.985957 -1.078484 -0.961036 9 1 0 -0.538947 -2.507119 0.469921 10 1 0 0.142501 -1.029606 1.296745 11 6 0 1.420382 -0.775207 -0.285727 12 6 0 1.493282 0.587156 -0.293781 13 1 0 2.028958 -1.380907 0.382967 14 1 0 0.823393 -1.313611 -0.998793 15 1 0 0.957949 1.177126 -1.013943 16 1 0 2.167557 1.131472 0.364468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3676156 3.9660654 2.4370404 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7220063273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.497946251 A.U. after 13 cycles Convg = 0.5749D-08 -V/T = 2.0084 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 -0.016488598 0.013006361 0.021248406 2 6 0.005892098 -0.003718315 0.017215140 3 1 0.001062366 -0.001813459 -0.001380330 4 1 -0.001042220 0.001028275 -0.002088880 5 1 0.002593118 0.002368200 0.019271047 6 6 0.016176859 0.012737763 0.019654527 7 6 -0.006076652 -0.004325904 0.015768204 8 1 -0.001042224 -0.001843991 -0.001356644 9 1 0.001063615 0.001100124 -0.002172531 10 1 -0.002666749 0.002539759 0.018381238 11 6 -0.007832198 -0.004096152 -0.020304187 12 6 0.007999769 -0.004276020 -0.021670112 13 1 0.002000822 -0.000214827 -0.003838143 14 1 0.001435421 -0.006000155 -0.026063579 15 1 -0.001084366 -0.006193779 -0.027725366 16 1 -0.001991061 -0.000297880 -0.004938790 ------------------------------------------------------------------- Cartesian Forces: Max 0.027725366 RMS 0.010924361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017262135 RMS 0.003994933 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01561 0.00116 0.00424 0.00923 0.01047 Eigenvalues --- 0.01304 0.01323 0.01497 0.01520 0.01703 Eigenvalues --- 0.01954 0.02153 0.02213 0.02927 0.03402 Eigenvalues --- 0.03678 0.03973 0.04041 0.04185 0.04915 Eigenvalues --- 0.06654 0.06935 0.07101 0.07668 0.08131 Eigenvalues --- 0.09787 0.10445 0.11296 0.18276 0.24422 Eigenvalues --- 0.26385 0.28057 0.28550 0.33147 0.33296 Eigenvalues --- 0.33559 0.33624 0.33837 0.33868 0.51581 Eigenvalues --- 0.52623 0.59215 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.40150 0.38738 0.22640 -0.22279 -0.21381 A24 A36 D49 D44 D40 1 -0.21126 -0.17596 -0.17408 0.17346 0.17301 RFO step: Lambda0=6.349363778D-04 Lambda=-2.99817571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.01915019 RMS(Int)= 0.00031958 Iteration 2 RMS(Cart)= 0.00023266 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57359 0.00506 0.00000 0.00762 0.00733 2.58092 R2 2.05950 -0.00108 0.00000 -0.00099 -0.00099 2.05851 R3 2.70427 -0.00864 0.00000 -0.01195 -0.01192 2.69235 R4 4.34757 0.01726 0.00000 0.12507 0.12512 4.47270 R5 2.05713 -0.00096 0.00000 -0.00126 -0.00126 2.05586 R6 2.03903 -0.00134 0.00000 -0.00128 -0.00131 2.03772 R7 4.03740 0.01137 0.00000 0.04245 0.04234 4.07974 R8 3.76085 0.01248 0.00000 0.10218 0.10238 3.86322 R9 3.85955 0.01560 0.00000 0.12299 0.12298 3.98253 R10 2.57293 0.00529 0.00000 0.00795 0.00768 2.58061 R11 2.05954 -0.00111 0.00000 -0.00110 -0.00110 2.05844 R12 4.41274 0.01619 0.00000 0.11782 0.11788 4.53062 R13 2.05713 -0.00095 0.00000 -0.00134 -0.00134 2.05579 R14 2.04023 -0.00141 0.00000 -0.00211 -0.00212 2.03811 R15 4.09317 0.01042 0.00000 0.03926 0.03916 4.13233 R16 3.78468 0.01154 0.00000 0.09833 0.09848 3.88316 R17 3.87367 0.01480 0.00000 0.11725 0.11729 3.99096 R18 2.57822 0.00558 0.00000 0.00825 0.00823 2.58645 R19 2.05658 -0.00093 0.00000 -0.00146 -0.00146 2.05513 R20 2.03068 -0.00217 0.00000 -0.00159 -0.00151 2.02917 R21 2.02939 -0.00220 0.00000 -0.00125 -0.00115 2.02824 R22 2.05644 -0.00095 0.00000 -0.00149 -0.00149 2.05494 A1 2.09712 -0.00133 0.00000 -0.00611 -0.00611 2.09100 A2 2.13585 0.00072 0.00000 -0.00144 -0.00160 2.13424 A3 2.04790 0.00051 0.00000 0.00619 0.00616 2.05406 A4 1.81591 -0.00046 0.00000 -0.01506 -0.01494 1.80097 A5 1.80310 -0.00024 0.00000 -0.00510 -0.00516 1.79794 A6 2.12815 -0.00034 0.00000 -0.00354 -0.00366 2.12449 A7 2.14490 -0.00001 0.00000 -0.00255 -0.00317 2.14173 A8 1.70450 0.00130 0.00000 0.01117 0.01126 1.71577 A9 2.00083 0.00003 0.00000 0.00039 0.00024 2.00107 A10 1.89331 -0.00207 0.00000 -0.01476 -0.01485 1.87846 A11 1.62969 -0.00090 0.00000 -0.01436 -0.01417 1.61552 A12 1.74463 0.00084 0.00000 0.03483 0.03495 1.77958 A13 2.13627 0.00071 0.00000 -0.00222 -0.00237 2.13389 A14 2.04769 0.00047 0.00000 0.00627 0.00624 2.05393 A15 1.80118 -0.00003 0.00000 -0.00529 -0.00535 1.79583 A16 2.09705 -0.00127 0.00000 -0.00534 -0.00535 2.09170 A17 1.83081 -0.00056 0.00000 -0.01507 -0.01496 1.81585 A18 2.12980 -0.00032 0.00000 -0.00353 -0.00364 2.12617 A19 2.14406 -0.00021 0.00000 -0.00389 -0.00444 2.13962 A20 1.70449 0.00130 0.00000 0.01058 0.01067 1.71516 A21 2.00104 0.00025 0.00000 0.00248 0.00240 2.00343 A22 1.90186 -0.00215 0.00000 -0.01574 -0.01583 1.88604 A23 1.62620 -0.00095 0.00000 -0.01477 -0.01461 1.61159 A24 1.71865 0.00105 0.00000 0.03427 0.03438 1.75303 A25 1.92490 -0.00152 0.00000 -0.00481 -0.00486 1.92004 A26 1.67141 0.00128 0.00000 0.00533 0.00530 1.67671 A27 1.73330 -0.00060 0.00000 -0.00522 -0.00491 1.72839 A28 1.37473 0.00241 0.00000 0.01292 0.01273 1.38746 A29 1.67474 -0.00047 0.00000 0.02338 0.02335 1.69809 A30 2.12881 0.00013 0.00000 -0.00345 -0.00348 2.12533 A31 2.12478 -0.00158 0.00000 -0.00177 -0.00231 2.12246 A32 2.02588 0.00137 0.00000 0.00241 0.00244 2.02832 A33 1.94139 -0.00198 0.00000 -0.00802 -0.00806 1.93333 A34 1.64966 0.00177 0.00000 0.00857 0.00855 1.65820 A35 1.72822 -0.00073 0.00000 -0.00588 -0.00560 1.72261 A36 1.69494 -0.00059 0.00000 0.02284 0.02284 1.71777 A37 1.36577 0.00277 0.00000 0.01517 0.01498 1.38075 A38 2.12456 -0.00155 0.00000 -0.00249 -0.00301 2.12156 A39 2.12822 0.00010 0.00000 -0.00322 -0.00324 2.12498 A40 2.02608 0.00136 0.00000 0.00259 0.00256 2.02865 A41 1.71557 0.00066 0.00000 -0.02716 -0.02704 1.68853 A42 1.72294 0.00051 0.00000 -0.02915 -0.02899 1.69395 D1 0.02654 0.00051 0.00000 0.01008 0.01002 0.03656 D2 3.01399 -0.00208 0.00000 -0.03677 -0.03674 2.97725 D3 -2.02301 0.00230 0.00000 0.02189 0.02195 -2.00106 D4 3.09298 -0.00102 0.00000 -0.01162 -0.01166 3.08133 D5 -0.20275 -0.00362 0.00000 -0.05847 -0.05842 -0.26117 D6 1.04343 0.00076 0.00000 0.00019 0.00027 1.04370 D7 0.00141 0.00005 0.00000 0.00052 0.00052 0.00193 D8 -3.06937 0.00153 0.00000 0.02163 0.02174 -3.04762 D9 -1.06687 0.00106 0.00000 0.00262 0.00280 -1.06407 D10 3.06986 -0.00152 0.00000 -0.02109 -0.02122 3.04864 D11 -0.00092 -0.00004 0.00000 0.00002 0.00001 -0.00091 D12 2.00158 -0.00051 0.00000 -0.01899 -0.01894 1.98264 D13 1.08427 -0.00105 0.00000 -0.00222 -0.00242 1.08184 D14 -1.98652 0.00043 0.00000 0.01889 0.01880 -1.96771 D15 0.01598 -0.00004 0.00000 -0.00012 -0.00014 0.01584 D16 -3.11625 -0.00178 0.00000 -0.01306 -0.01315 -3.12941 D17 -0.96835 -0.00152 0.00000 -0.01512 -0.01507 -0.98342 D18 -0.90984 0.00079 0.00000 0.00189 0.00171 -0.90813 D19 -3.12414 0.00048 0.00000 0.00403 0.00393 -3.12021 D20 -3.13375 0.00137 0.00000 0.00634 0.00634 -3.12741 D21 0.93513 0.00107 0.00000 0.00848 0.00856 0.94369 D22 -3.09131 0.00099 0.00000 0.01286 0.01290 -3.07842 D23 0.19566 0.00346 0.00000 0.05579 0.05570 0.25137 D24 -1.03009 -0.00091 0.00000 -0.00067 -0.00074 -1.03084 D25 -0.02248 -0.00046 0.00000 -0.00836 -0.00832 -0.03080 D26 -3.01869 0.00201 0.00000 0.03456 0.03449 -2.98420 D27 2.03874 -0.00236 0.00000 -0.02190 -0.02196 2.01678 D28 0.93184 0.00152 0.00000 0.01548 0.01540 0.94724 D29 3.08533 0.00178 0.00000 0.01319 0.01327 3.09860 D30 0.87138 -0.00076 0.00000 -0.00067 -0.00049 0.87089 D31 3.09158 -0.00054 0.00000 -0.00370 -0.00357 3.08801 D32 3.10086 -0.00138 0.00000 -0.00588 -0.00585 3.09501 D33 -0.96212 -0.00115 0.00000 -0.00890 -0.00894 -0.97106 D34 0.02219 -0.00009 0.00000 -0.00085 -0.00086 0.02133 D35 0.51548 -0.00208 0.00000 -0.01198 -0.01198 0.50350 D36 -1.30339 -0.00037 0.00000 -0.03502 -0.03504 -1.33843 D37 1.94182 0.00075 0.00000 0.00213 0.00206 1.94387 D38 -0.47360 0.00182 0.00000 0.00991 0.00992 -0.46367 D39 0.01970 -0.00017 0.00000 -0.00122 -0.00120 0.01849 D40 -1.79918 0.00154 0.00000 -0.02426 -0.02425 -1.82344 D41 1.44603 0.00267 0.00000 0.01288 0.01284 1.45887 D42 -1.91365 -0.00067 0.00000 -0.00189 -0.00183 -1.91548 D43 -1.42035 -0.00266 0.00000 -0.01302 -0.01296 -1.43331 D44 3.04395 -0.00095 0.00000 -0.03607 -0.03601 3.00794 D45 0.00598 0.00017 0.00000 0.00108 0.00108 0.00706 D46 1.32420 0.00036 0.00000 0.03427 0.03429 1.35849 D47 1.81750 -0.00163 0.00000 0.02315 0.02316 1.84066 D48 -0.00138 0.00008 0.00000 0.00010 0.00011 -0.00127 D49 -3.03936 0.00120 0.00000 0.03725 0.03720 -3.00215 D50 0.64662 -0.00202 0.00000 -0.02019 -0.01968 0.62695 D51 -1.18286 -0.00056 0.00000 -0.02900 -0.02872 -1.21158 D52 2.04962 0.00047 0.00000 0.00544 0.00579 2.05542 D53 -0.62578 0.00194 0.00000 0.01879 0.01831 -0.60747 D54 1.21104 0.00020 0.00000 0.02633 0.02603 1.23707 D55 -2.02843 -0.00092 0.00000 -0.00908 -0.00943 -2.03787 Item Value Threshold Converged? Maximum Force 0.017262 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.094605 0.001800 NO RMS Displacement 0.019158 0.001200 NO Predicted change in Energy=-1.154397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829423 0.697927 0.102598 2 6 0 -1.099834 -0.455312 0.047355 3 1 0 -1.323186 1.661500 0.059415 4 1 0 -0.013285 -0.442856 -0.005739 5 1 0 -1.529961 -1.426470 0.233374 6 6 0 -3.254152 0.697898 0.099847 7 6 0 -3.982989 -0.455590 0.044009 8 1 0 -3.760124 1.661520 0.055588 9 1 0 -5.069163 -0.445449 -0.016032 10 1 0 -3.549176 -1.426234 0.225310 11 6 0 -3.206498 -1.227005 -1.849080 12 6 0 -1.838085 -1.201344 -1.839253 13 1 0 -3.761865 -2.161814 -1.828754 14 1 0 -3.785058 -0.334708 -1.997742 15 1 0 -1.292384 -0.288060 -1.981003 16 1 0 -1.248735 -2.114954 -1.817229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365764 0.000000 3 H 1.089318 2.128597 0.000000 4 H 2.147435 1.087917 2.479597 0.000000 5 H 2.149381 1.078314 3.099770 1.823452 0.000000 6 C 1.424733 2.444124 2.158424 3.437396 2.739271 7 C 2.443743 2.883157 3.399538 3.970036 2.644959 8 H 2.158317 3.399734 2.436941 4.297786 3.813255 9 H 3.437629 3.969847 4.298519 5.055889 3.681107 10 H 2.735812 2.640764 3.810072 3.677356 2.019231 11 C 3.067694 2.937688 3.941152 3.769537 2.680891 12 C 2.716264 2.158904 3.473605 2.695733 2.107463 13 H 3.955069 3.676730 4.912236 4.508886 3.126419 14 H 3.049962 3.377484 3.778565 4.266854 3.354889 15 H 2.366849 2.044330 2.822240 2.358332 2.501177 16 H 3.454740 2.500651 4.217693 2.757489 2.181300 6 7 8 9 10 6 C 0.000000 7 C 1.365597 0.000000 8 H 1.089281 2.128840 0.000000 9 H 2.148239 1.087879 2.481538 0.000000 10 H 2.148189 1.078523 3.099602 1.824978 0.000000 11 C 2.739679 2.186734 3.503975 2.727713 2.111923 12 C 3.061450 2.950158 3.934546 3.786208 2.690879 13 H 3.486435 2.543096 4.262468 2.817960 2.192144 14 H 2.397502 2.054881 2.863864 2.363972 2.487776 15 H 3.024994 3.371660 3.746773 4.260274 3.355051 16 H 3.950825 3.700519 4.906758 4.541721 3.152512 11 12 13 14 15 11 C 0.000000 12 C 1.368689 0.000000 13 H 1.087526 2.150242 0.000000 14 H 1.073790 2.137026 1.835051 0.000000 15 H 2.136083 1.073299 3.103622 2.493166 0.000000 16 H 2.149954 1.087429 2.513593 3.103996 1.834739 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 -1.209653 0.770344 -0.260951 2 6 0 -0.319441 1.452703 0.518292 3 1 0 -1.831724 1.311304 -0.972992 4 1 0 -0.233665 2.536330 0.474045 5 1 0 0.210925 0.992573 1.336676 6 6 0 -1.282424 -0.652522 -0.265565 7 6 0 -0.468118 -1.426608 0.510677 8 1 0 -1.956865 -1.122411 -0.980314 9 1 0 -0.489769 -2.513046 0.459059 10 1 0 0.110542 -1.024138 1.327001 11 6 0 1.455543 -0.748601 -0.277764 12 6 0 1.502286 0.619262 -0.286416 13 1 0 2.070932 -1.338338 0.397676 14 1 0 0.901423 -1.297454 -1.015826 15 1 0 0.987459 1.194172 -1.032340 16 1 0 2.161580 1.173538 0.377370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689518 3.8779228 2.4100351 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6887360663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509557341 A.U. after 13 cycles Convg = 0.4041D-08 -V/T = 2.0087 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 -0.011223972 0.009298862 0.017656683 2 6 0.004284511 -0.002546216 0.013804328 3 1 0.000783723 -0.001202019 -0.001373852 4 1 -0.000647505 0.000970895 -0.001614005 5 1 0.001912030 0.001403035 0.015761537 6 6 0.010929599 0.008863674 0.016505114 7 6 -0.004264501 -0.002462417 0.012642930 8 1 -0.000806392 -0.001221928 -0.001343419 9 1 0.000678755 0.000933882 -0.001639837 10 1 -0.002074241 0.001279899 0.015110971 11 6 -0.004065793 -0.002855988 -0.015532099 12 6 0.004213976 -0.002910176 -0.016360785 13 1 0.001449021 -0.000295684 -0.002764993 14 1 0.000704627 -0.004363431 -0.022965055 15 1 -0.000429992 -0.004520908 -0.024289229 16 1 -0.001443847 -0.000371479 -0.003598289 ------------------------------------------------------------------- Cartesian Forces: Max 0.024289229 RMS 0.008709085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013895075 RMS 0.003172408 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01522 0.00116 0.00423 0.00923 0.01048 Eigenvalues --- 0.01294 0.01308 0.01504 0.01523 0.01666 Eigenvalues --- 0.01952 0.02137 0.02209 0.02884 0.03390 Eigenvalues --- 0.03670 0.03965 0.04022 0.04175 0.04905 Eigenvalues --- 0.06611 0.06899 0.07072 0.07649 0.08111 Eigenvalues --- 0.09754 0.10382 0.11259 0.18165 0.24307 Eigenvalues --- 0.26289 0.27978 0.28490 0.33146 0.33296 Eigenvalues --- 0.33559 0.33623 0.33834 0.33866 0.51542 Eigenvalues --- 0.52536 0.59201 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.40790 0.39361 0.22382 -0.22021 -0.21149 A24 A36 D49 D44 D40 1 -0.20875 -0.17250 -0.17241 0.17186 0.16975 RFO step: Lambda0=5.280372107D-04 Lambda=-2.38533937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.01880584 RMS(Int)= 0.00031748 Iteration 2 RMS(Cart)= 0.00023320 RMS(Int)= 0.00017074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58092 0.00331 0.00000 0.00607 0.00577 2.58669 R2 2.05851 -0.00064 0.00000 -0.00055 -0.00055 2.05796 R3 2.69235 -0.00562 0.00000 -0.00857 -0.00852 2.68384 R4 4.47270 0.01390 0.00000 0.12557 0.12563 4.59833 R5 2.05586 -0.00056 0.00000 -0.00080 -0.00080 2.05506 R6 2.03772 -0.00070 0.00000 -0.00009 -0.00012 2.03760 R7 4.07974 0.00906 0.00000 0.03933 0.03919 4.11893 R8 3.86322 0.01053 0.00000 0.10720 0.10738 3.97061 R9 3.98253 0.01259 0.00000 0.11835 0.11838 4.10091 R10 2.58061 0.00330 0.00000 0.00598 0.00571 2.58632 R11 2.05844 -0.00065 0.00000 -0.00054 -0.00054 2.05790 R12 4.53062 0.01309 0.00000 0.11955 0.11961 4.65023 R13 2.05579 -0.00058 0.00000 -0.00084 -0.00084 2.05496 R14 2.03811 -0.00060 0.00000 -0.00003 -0.00004 2.03807 R15 4.13233 0.00839 0.00000 0.03700 0.03687 4.16919 R16 3.88316 0.00982 0.00000 0.10248 0.10264 3.98581 R17 3.99096 0.01202 0.00000 0.11316 0.11320 4.10415 R18 2.58645 0.00306 0.00000 0.00583 0.00578 2.59222 R19 2.05513 -0.00054 0.00000 -0.00098 -0.00098 2.05415 R20 2.02917 -0.00115 0.00000 0.00016 0.00027 2.02944 R21 2.02824 -0.00120 0.00000 0.00005 0.00017 2.02841 R22 2.05494 -0.00054 0.00000 -0.00091 -0.00091 2.05404 A1 2.09100 -0.00090 0.00000 -0.00405 -0.00409 2.08692 A2 2.13424 0.00045 0.00000 -0.00192 -0.00206 2.13218 A3 2.05406 0.00033 0.00000 0.00422 0.00419 2.05825 A4 1.80097 -0.00047 0.00000 -0.01515 -0.01500 1.78597 A5 1.79794 -0.00034 0.00000 -0.00556 -0.00565 1.79229 A6 2.12449 -0.00032 0.00000 -0.00353 -0.00363 2.12086 A7 2.14173 -0.00024 0.00000 -0.00506 -0.00563 2.13610 A8 1.71577 0.00101 0.00000 0.00959 0.00965 1.72542 A9 2.00107 0.00019 0.00000 0.00146 0.00132 2.00239 A10 1.87846 -0.00150 0.00000 -0.01377 -0.01387 1.86459 A11 1.61552 -0.00073 0.00000 -0.01361 -0.01340 1.60213 A12 1.77958 0.00089 0.00000 0.03427 0.03438 1.81397 A13 2.13389 0.00049 0.00000 -0.00163 -0.00176 2.13213 A14 2.05393 0.00030 0.00000 0.00432 0.00428 2.05822 A15 1.79583 -0.00017 0.00000 -0.00540 -0.00548 1.79035 A16 2.09170 -0.00090 0.00000 -0.00438 -0.00441 2.08729 A17 1.81585 -0.00056 0.00000 -0.01508 -0.01496 1.80089 A18 2.12617 -0.00030 0.00000 -0.00340 -0.00349 2.12267 A19 2.13962 -0.00022 0.00000 -0.00398 -0.00450 2.13512 A20 1.71516 0.00104 0.00000 0.00952 0.00957 1.72473 A21 2.00343 0.00019 0.00000 0.00105 0.00094 2.00437 A22 1.88604 -0.00156 0.00000 -0.01380 -0.01388 1.87215 A23 1.61159 -0.00078 0.00000 -0.01337 -0.01319 1.59840 A24 1.75303 0.00101 0.00000 0.03335 0.03342 1.78645 A25 1.92004 -0.00104 0.00000 -0.00457 -0.00461 1.91543 A26 1.67671 0.00089 0.00000 0.00319 0.00313 1.67984 A27 1.72839 -0.00034 0.00000 -0.00370 -0.00345 1.72494 A28 1.38746 0.00164 0.00000 0.00895 0.00879 1.39626 A29 1.69809 -0.00002 0.00000 0.02665 0.02665 1.72474 A30 2.12533 0.00004 0.00000 -0.00322 -0.00323 2.12210 A31 2.12246 -0.00107 0.00000 -0.00212 -0.00271 2.11975 A32 2.02832 0.00090 0.00000 0.00133 0.00134 2.02966 A33 1.93333 -0.00134 0.00000 -0.00642 -0.00646 1.92687 A34 1.65820 0.00121 0.00000 0.00586 0.00582 1.66402 A35 1.72261 -0.00047 0.00000 -0.00487 -0.00461 1.71801 A36 1.71777 -0.00010 0.00000 0.02709 0.02711 1.74488 A37 1.38075 0.00196 0.00000 0.01219 0.01202 1.39277 A38 2.12156 -0.00104 0.00000 -0.00233 -0.00294 2.11862 A39 2.12498 0.00000 0.00000 -0.00347 -0.00349 2.12149 A40 2.02865 0.00089 0.00000 0.00121 0.00116 2.02981 A41 1.68853 -0.00003 0.00000 -0.03116 -0.03103 1.65750 A42 1.69395 -0.00013 0.00000 -0.03318 -0.03302 1.66094 D1 0.03656 0.00048 0.00000 0.01027 0.01023 0.04679 D2 2.97725 -0.00176 0.00000 -0.03418 -0.03408 2.94317 D3 -2.00106 0.00175 0.00000 0.02207 0.02216 -1.97890 D4 3.08133 -0.00087 0.00000 -0.01128 -0.01134 3.06999 D5 -0.26117 -0.00312 0.00000 -0.05573 -0.05565 -0.31682 D6 1.04370 0.00040 0.00000 0.00052 0.00060 1.04429 D7 0.00193 0.00002 0.00000 -0.00029 -0.00029 0.00164 D8 -3.04762 0.00135 0.00000 0.02110 0.02121 -3.02641 D9 -1.06407 0.00069 0.00000 0.00104 0.00124 -1.06282 D10 3.04864 -0.00137 0.00000 -0.02184 -0.02195 3.02669 D11 -0.00091 -0.00004 0.00000 -0.00045 -0.00044 -0.00136 D12 1.98264 -0.00070 0.00000 -0.02051 -0.02041 1.96223 D13 1.08184 -0.00072 0.00000 -0.00160 -0.00182 1.08002 D14 -1.96771 0.00060 0.00000 0.01979 0.01968 -1.94803 D15 0.01584 -0.00005 0.00000 -0.00027 -0.00029 0.01555 D16 -3.12941 -0.00124 0.00000 -0.01136 -0.01144 -3.14084 D17 -0.98342 -0.00122 0.00000 -0.01552 -0.01542 -0.99884 D18 -0.90813 0.00058 0.00000 0.00080 0.00063 -0.90750 D19 -3.12021 0.00045 0.00000 0.00411 0.00402 -3.11620 D20 -3.12741 0.00106 0.00000 0.00575 0.00575 -3.12166 D21 0.94369 0.00093 0.00000 0.00906 0.00914 0.95283 D22 -3.07842 0.00082 0.00000 0.01178 0.01183 -3.06659 D23 0.25137 0.00300 0.00000 0.05394 0.05388 0.30524 D24 -1.03084 -0.00050 0.00000 -0.00005 -0.00013 -1.03097 D25 -0.03080 -0.00047 0.00000 -0.00962 -0.00957 -0.04037 D26 -2.98420 0.00170 0.00000 0.03255 0.03247 -2.95173 D27 2.01678 -0.00180 0.00000 -0.02145 -0.02153 1.99525 D28 0.94724 0.00126 0.00000 0.01599 0.01587 0.96311 D29 3.09860 0.00127 0.00000 0.01179 0.01185 3.11045 D30 0.87089 -0.00059 0.00000 -0.00109 -0.00093 0.86997 D31 3.08801 -0.00050 0.00000 -0.00492 -0.00481 3.08320 D32 3.09501 -0.00107 0.00000 -0.00595 -0.00595 3.08905 D33 -0.97106 -0.00097 0.00000 -0.00978 -0.00983 -0.98089 D34 0.02133 -0.00004 0.00000 -0.00021 -0.00021 0.02112 D35 0.50350 -0.00151 0.00000 -0.01086 -0.01090 0.49260 D36 -1.33843 -0.00073 0.00000 -0.03981 -0.03984 -1.37827 D37 1.94387 0.00051 0.00000 0.00030 0.00021 1.94408 D38 -0.46367 0.00132 0.00000 0.00927 0.00932 -0.45436 D39 0.01849 -0.00016 0.00000 -0.00138 -0.00137 0.01713 D40 -1.82344 0.00063 0.00000 -0.03032 -0.03030 -1.85374 D41 1.45887 0.00187 0.00000 0.00978 0.00974 1.46861 D42 -1.91548 -0.00041 0.00000 0.00124 0.00132 -1.91416 D43 -1.43331 -0.00188 0.00000 -0.00942 -0.00936 -1.44268 D44 3.00794 -0.00110 0.00000 -0.03836 -0.03830 2.96964 D45 0.00706 0.00014 0.00000 0.00175 0.00174 0.00880 D46 1.35849 0.00072 0.00000 0.03853 0.03856 1.39705 D47 1.84066 -0.00075 0.00000 0.02788 0.02788 1.86853 D48 -0.00127 0.00003 0.00000 -0.00107 -0.00106 -0.00233 D49 -3.00215 0.00127 0.00000 0.03904 0.03899 -2.96317 D50 0.62695 -0.00161 0.00000 -0.01752 -0.01702 0.60993 D51 -1.21158 -0.00086 0.00000 -0.03034 -0.03000 -1.24159 D52 2.05542 0.00026 0.00000 0.00531 0.00567 2.06109 D53 -0.60747 0.00160 0.00000 0.01780 0.01729 -0.59018 D54 1.23707 0.00062 0.00000 0.02952 0.02918 1.26625 D55 -2.03787 -0.00061 0.00000 -0.00883 -0.00921 -2.04707 Item Value Threshold Converged? Maximum Force 0.013895 0.000450 NO RMS Force 0.003172 0.000300 NO Maximum Displacement 0.094038 0.001800 NO RMS Displacement 0.018815 0.001200 NO Predicted change in Energy=-9.319761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831782 0.701720 0.122389 2 6 0 -1.102785 -0.454906 0.055703 3 1 0 -1.321732 1.662377 0.067932 4 1 0 -0.017247 -0.439825 -0.007679 5 1 0 -1.528025 -1.419532 0.282177 6 6 0 -3.252004 0.701527 0.119539 7 6 0 -3.980253 -0.455275 0.051835 8 1 0 -3.762057 1.662106 0.064340 9 1 0 -5.065299 -0.442571 -0.019108 10 1 0 -3.551837 -1.420297 0.271736 11 6 0 -3.207754 -1.229667 -1.864169 12 6 0 -1.836274 -1.204305 -1.855119 13 1 0 -3.760060 -2.165704 -1.844746 14 1 0 -3.783472 -0.341323 -2.045069 15 1 0 -1.292759 -0.295510 -2.030766 16 1 0 -1.250579 -2.119765 -1.836333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368820 0.000000 3 H 1.089026 2.128608 0.000000 4 H 2.147692 1.087492 2.475207 0.000000 5 H 2.148840 1.078250 3.096227 1.823813 0.000000 6 C 1.420225 2.441424 2.156813 3.432567 2.738146 7 C 2.441218 2.877470 3.398889 3.963483 2.645046 8 H 2.156773 3.399050 2.440328 4.294985 3.812459 9 H 3.432937 3.963239 4.295657 5.048066 3.682055 10 H 2.735663 2.641307 3.810221 3.678685 2.023838 11 C 3.093537 2.952467 3.956515 3.774883 2.732094 12 C 2.746542 2.179644 3.490092 2.703022 2.170109 13 H 3.976179 3.687769 4.925239 4.512441 3.172152 14 H 3.097566 3.407672 3.813103 4.283120 3.415501 15 H 2.433329 2.101155 2.870313 2.395963 2.582340 16 H 3.483557 2.524559 4.235078 2.772595 2.248419 6 7 8 9 10 6 C 0.000000 7 C 1.368621 0.000000 8 H 1.088996 2.128631 0.000000 9 H 2.148539 1.087437 2.476906 0.000000 10 H 2.148302 1.078501 3.096516 1.825132 0.000000 11 C 2.768856 2.206243 3.519765 2.733906 2.171825 12 C 3.088003 2.965496 3.950857 3.791804 2.741044 13 H 3.512485 2.563410 4.277469 2.829451 2.253549 14 H 2.460798 2.109198 2.909260 2.399552 2.566209 15 H 3.075148 3.403730 3.784067 4.277903 3.416152 16 H 3.973767 3.713062 4.921649 4.546139 3.198281 11 12 13 14 15 11 C 0.000000 12 C 1.371745 0.000000 13 H 1.087007 2.150662 0.000000 14 H 1.073932 2.138317 1.835495 0.000000 15 H 2.137197 1.073391 3.101580 2.491176 0.000000 16 H 2.150253 1.086949 2.509916 3.101931 1.835071 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 -1.229233 0.755610 -0.266866 2 6 0 -0.345433 1.446661 0.517361 3 1 0 -1.837901 1.293051 -0.992577 4 1 0 -0.265088 2.529893 0.464519 5 1 0 0.146317 0.998759 1.366000 6 6 0 -1.286507 -0.663452 -0.271532 7 6 0 -0.462854 -1.428401 0.509218 8 1 0 -1.937291 -1.145241 -0.999730 9 1 0 -0.466298 -2.514135 0.448502 10 1 0 0.069614 -1.023597 1.355254 11 6 0 1.481421 -0.735134 -0.269681 12 6 0 1.514685 0.636177 -0.278834 13 1 0 2.096273 -1.315043 0.413874 14 1 0 0.968248 -1.288340 -1.033845 15 1 0 1.030356 1.201997 -1.051777 16 1 0 2.163299 1.193881 0.391781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3684024 3.7992432 2.3853764 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7353138026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518936294 A.U. after 13 cycles Convg = 0.3286D-08 -V/T = 2.0090 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 -0.007524967 0.006711972 0.014475434 2 6 0.003184116 -0.001849357 0.010942540 3 1 0.000554548 -0.000787857 -0.001315969 4 1 -0.000394349 0.000832102 -0.001167381 5 1 0.001517285 0.000617451 0.012496639 6 6 0.007231647 0.006264583 0.013586284 7 6 -0.003019717 -0.001763679 0.010077460 8 1 -0.000568091 -0.000798680 -0.001280093 9 1 0.000415972 0.000816391 -0.001196588 10 1 -0.001732177 0.000626876 0.012122154 11 6 -0.001976167 -0.001575324 -0.011560902 12 6 0.002040912 -0.001761354 -0.011988053 13 1 0.001012429 -0.000303402 -0.001849412 14 1 0.000261269 -0.003339548 -0.019919302 15 1 0.000011521 -0.003337056 -0.020959981 16 1 -0.001014230 -0.000353119 -0.002462830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020959981 RMS 0.006944108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011079639 RMS 0.002506455 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01493 0.00116 0.00422 0.00923 0.01048 Eigenvalues --- 0.01247 0.01304 0.01502 0.01515 0.01619 Eigenvalues --- 0.01948 0.02118 0.02203 0.02857 0.03378 Eigenvalues --- 0.03659 0.03958 0.04010 0.04168 0.04891 Eigenvalues --- 0.06592 0.06854 0.07037 0.07628 0.08087 Eigenvalues --- 0.09716 0.10311 0.11217 0.18101 0.24168 Eigenvalues --- 0.26178 0.27872 0.28408 0.33146 0.33296 Eigenvalues --- 0.33558 0.33622 0.33831 0.33863 0.51495 Eigenvalues --- 0.52420 0.59189 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.41349 0.39936 0.22176 -0.21771 -0.20966 A24 D49 D44 A36 D40 1 -0.20668 -0.17067 0.16997 -0.16874 0.16628 RFO step: Lambda0=3.947330791D-04 Lambda=-1.86930413D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.01843004 RMS(Int)= 0.00031344 Iteration 2 RMS(Cart)= 0.00023340 RMS(Int)= 0.00017285 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58669 0.00228 0.00000 0.00500 0.00471 2.59141 R2 2.05796 -0.00037 0.00000 -0.00023 -0.00023 2.05773 R3 2.68384 -0.00341 0.00000 -0.00509 -0.00502 2.67881 R4 4.59833 0.01108 0.00000 0.12650 0.12656 4.72489 R5 2.05506 -0.00032 0.00000 -0.00040 -0.00040 2.05466 R6 2.03760 -0.00027 0.00000 0.00105 0.00102 2.03862 R7 4.11893 0.00704 0.00000 0.03784 0.03769 4.15662 R8 3.97061 0.00877 0.00000 0.11176 0.11193 4.08253 R9 4.10091 0.00992 0.00000 0.11143 0.11147 4.21239 R10 2.58632 0.00217 0.00000 0.00468 0.00441 2.59073 R11 2.05790 -0.00037 0.00000 -0.00022 -0.00022 2.05769 R12 4.65023 0.01047 0.00000 0.12103 0.12109 4.77132 R13 2.05496 -0.00033 0.00000 -0.00043 -0.00043 2.05453 R14 2.03807 -0.00030 0.00000 0.00059 0.00058 2.03866 R15 4.16919 0.00655 0.00000 0.03493 0.03479 4.20399 R16 3.98581 0.00824 0.00000 0.10764 0.10780 4.09361 R17 4.10415 0.00956 0.00000 0.10957 0.10960 4.21376 R18 2.59222 0.00178 0.00000 0.00424 0.00417 2.59639 R19 2.05415 -0.00028 0.00000 -0.00060 -0.00060 2.05354 R20 2.02944 -0.00058 0.00000 0.00109 0.00122 2.03065 R21 2.02841 -0.00051 0.00000 0.00154 0.00168 2.03009 R22 2.05404 -0.00029 0.00000 -0.00056 -0.00056 2.05348 A1 2.08692 -0.00061 0.00000 -0.00323 -0.00329 2.08362 A2 2.13218 0.00032 0.00000 -0.00104 -0.00115 2.13104 A3 2.05825 0.00017 0.00000 0.00214 0.00211 2.06036 A4 1.78597 -0.00045 0.00000 -0.01464 -0.01450 1.77147 A5 1.79229 -0.00036 0.00000 -0.00607 -0.00617 1.78612 A6 2.12086 -0.00026 0.00000 -0.00372 -0.00381 2.11705 A7 2.13610 -0.00027 0.00000 -0.00538 -0.00587 2.13023 A8 1.72542 0.00071 0.00000 0.00745 0.00746 1.73288 A9 2.00239 0.00016 0.00000 0.00097 0.00084 2.00323 A10 1.86459 -0.00102 0.00000 -0.01107 -0.01117 1.85342 A11 1.60213 -0.00054 0.00000 -0.01162 -0.01140 1.59073 A12 1.81397 0.00084 0.00000 0.03138 0.03144 1.84541 A13 2.13213 0.00039 0.00000 -0.00064 -0.00074 2.13139 A14 2.05822 0.00013 0.00000 0.00214 0.00212 2.06034 A15 1.79035 -0.00022 0.00000 -0.00536 -0.00545 1.78490 A16 2.08729 -0.00062 0.00000 -0.00353 -0.00360 2.08368 A17 1.80089 -0.00052 0.00000 -0.01503 -0.01490 1.78599 A18 2.12267 -0.00027 0.00000 -0.00385 -0.00394 2.11873 A19 2.13512 -0.00021 0.00000 -0.00409 -0.00456 2.13056 A20 1.72473 0.00074 0.00000 0.00745 0.00746 1.73219 A21 2.00437 0.00013 0.00000 0.00039 0.00026 2.00463 A22 1.87215 -0.00107 0.00000 -0.01144 -0.01153 1.86062 A23 1.59840 -0.00058 0.00000 -0.01180 -0.01159 1.58681 A24 1.78645 0.00093 0.00000 0.03226 0.03230 1.81875 A25 1.91543 -0.00067 0.00000 -0.00348 -0.00352 1.91192 A26 1.67984 0.00051 0.00000 0.00004 -0.00004 1.67980 A27 1.72494 -0.00011 0.00000 -0.00148 -0.00130 1.72364 A28 1.39626 0.00102 0.00000 0.00438 0.00426 1.40052 A29 1.72474 0.00028 0.00000 0.03001 0.03003 1.75477 A30 2.12210 0.00001 0.00000 -0.00311 -0.00311 2.11900 A31 2.11975 -0.00072 0.00000 -0.00221 -0.00286 2.11690 A32 2.02966 0.00055 0.00000 -0.00006 -0.00005 2.02961 A33 1.92687 -0.00086 0.00000 -0.00495 -0.00498 1.92189 A34 1.66402 0.00074 0.00000 0.00258 0.00250 1.66652 A35 1.71801 -0.00021 0.00000 -0.00241 -0.00222 1.71578 A36 1.74488 0.00025 0.00000 0.03025 0.03030 1.77519 A37 1.39277 0.00124 0.00000 0.00727 0.00714 1.39990 A38 2.11862 -0.00073 0.00000 -0.00250 -0.00315 2.11547 A39 2.12149 -0.00001 0.00000 -0.00331 -0.00332 2.11817 A40 2.02981 0.00055 0.00000 -0.00030 -0.00034 2.02946 A41 1.65750 -0.00046 0.00000 -0.03539 -0.03525 1.62225 A42 1.66094 -0.00055 0.00000 -0.03693 -0.03676 1.62418 D1 0.04679 0.00045 0.00000 0.01081 0.01077 0.05756 D2 2.94317 -0.00139 0.00000 -0.03022 -0.03012 2.91305 D3 -1.97890 0.00132 0.00000 0.02092 0.02103 -1.95787 D4 3.06999 -0.00071 0.00000 -0.01047 -0.01054 3.05944 D5 -0.31682 -0.00256 0.00000 -0.05151 -0.05144 -0.36825 D6 1.04429 0.00016 0.00000 -0.00036 -0.00028 1.04402 D7 0.00164 0.00002 0.00000 0.00012 0.00013 0.00177 D8 -3.02641 0.00117 0.00000 0.02108 0.02117 -3.00524 D9 -1.06282 0.00045 0.00000 0.00013 0.00036 -1.06247 D10 3.02669 -0.00117 0.00000 -0.02117 -0.02126 3.00543 D11 -0.00136 -0.00003 0.00000 -0.00022 -0.00021 -0.00157 D12 1.96223 -0.00075 0.00000 -0.02116 -0.02103 1.94120 D13 1.08002 -0.00047 0.00000 -0.00029 -0.00053 1.07949 D14 -1.94803 0.00068 0.00000 0.02066 0.02051 -1.92752 D15 0.01555 -0.00004 0.00000 -0.00028 -0.00030 0.01525 D16 -3.14084 -0.00084 0.00000 -0.00944 -0.00948 3.13286 D17 -0.99884 -0.00098 0.00000 -0.01551 -0.01536 -1.01419 D18 -0.90750 0.00048 0.00000 0.00139 0.00125 -0.90624 D19 -3.11620 0.00043 0.00000 0.00572 0.00564 -3.11055 D20 -3.12166 0.00085 0.00000 0.00656 0.00658 -3.11508 D21 0.95283 0.00080 0.00000 0.01090 0.01097 0.96380 D22 -3.06659 0.00067 0.00000 0.01063 0.01070 -3.05589 D23 0.30524 0.00251 0.00000 0.05134 0.05129 0.35653 D24 -1.03097 -0.00025 0.00000 -0.00004 -0.00013 -1.03110 D25 -0.04037 -0.00044 0.00000 -0.01030 -0.01026 -0.05063 D26 -2.95173 0.00139 0.00000 0.03040 0.03033 -2.92140 D27 1.99525 -0.00136 0.00000 -0.02097 -0.02108 1.97417 D28 0.96311 0.00104 0.00000 0.01619 0.01602 0.97913 D29 3.11045 0.00087 0.00000 0.01000 0.01003 3.12048 D30 0.86997 -0.00046 0.00000 -0.00135 -0.00121 0.86876 D31 3.08320 -0.00045 0.00000 -0.00628 -0.00617 3.07703 D32 3.08905 -0.00085 0.00000 -0.00685 -0.00686 3.08219 D33 -0.98089 -0.00084 0.00000 -0.01178 -0.01183 -0.99272 D34 0.02112 -0.00003 0.00000 -0.00026 -0.00027 0.02085 D35 0.49260 -0.00107 0.00000 -0.00966 -0.00972 0.48288 D36 -1.37827 -0.00098 0.00000 -0.04408 -0.04412 -1.42239 D37 1.94408 0.00026 0.00000 -0.00281 -0.00292 1.94116 D38 -0.45436 0.00095 0.00000 0.00837 0.00844 -0.44592 D39 0.01713 -0.00009 0.00000 -0.00103 -0.00101 0.01612 D40 -1.85374 0.00000 0.00000 -0.03545 -0.03542 -1.88916 D41 1.46861 0.00124 0.00000 0.00582 0.00579 1.47440 D42 -1.91416 -0.00019 0.00000 0.00438 0.00448 -1.90969 D43 -1.44268 -0.00123 0.00000 -0.00502 -0.00497 -1.44765 D44 2.96964 -0.00114 0.00000 -0.03944 -0.03938 2.93026 D45 0.00880 0.00011 0.00000 0.00183 0.00183 0.01063 D46 1.39705 0.00097 0.00000 0.04322 0.04326 1.44031 D47 1.86853 -0.00007 0.00000 0.03382 0.03381 1.90234 D48 -0.00233 0.00002 0.00000 -0.00060 -0.00060 -0.00293 D49 -2.96317 0.00126 0.00000 0.04067 0.04061 -2.92256 D50 0.60993 -0.00118 0.00000 -0.01449 -0.01397 0.59596 D51 -1.24159 -0.00099 0.00000 -0.03237 -0.03199 -1.27358 D52 2.06109 0.00015 0.00000 0.00478 0.00517 2.06626 D53 -0.59018 0.00117 0.00000 0.01448 0.01397 -0.57621 D54 1.26625 0.00082 0.00000 0.03141 0.03103 1.29727 D55 -2.04707 -0.00041 0.00000 -0.00808 -0.00846 -2.05553 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.002506 0.000300 NO Maximum Displacement 0.097671 0.001800 NO RMS Displacement 0.018442 0.001200 NO Predicted change in Energy=-7.443694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833156 0.703731 0.141829 2 6 0 -1.103848 -0.454968 0.064199 3 1 0 -1.321311 1.662592 0.076164 4 1 0 -0.019168 -0.435853 -0.008444 5 1 0 -1.522500 -1.413693 0.327567 6 6 0 -3.250719 0.703209 0.138577 7 6 0 -3.979033 -0.455606 0.059689 8 1 0 -3.762936 1.661788 0.072069 9 1 0 -5.063096 -0.438802 -0.021263 10 1 0 -3.558281 -1.415225 0.316458 11 6 0 -3.208723 -1.230753 -1.878057 12 6 0 -1.835027 -1.205720 -1.869693 13 1 0 -3.758204 -2.168054 -1.857265 14 1 0 -3.781685 -0.347902 -2.094857 15 1 0 -1.293464 -0.302658 -2.082451 16 1 0 -1.252767 -2.123036 -1.851860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371313 0.000000 3 H 1.088904 2.128731 0.000000 4 H 2.147506 1.087278 2.471074 0.000000 5 H 2.148136 1.078789 3.093091 1.824577 0.000000 6 C 1.417567 2.440484 2.155674 3.429577 2.739294 7 C 2.440409 2.875188 3.398606 3.960500 2.650329 8 H 2.155642 3.398745 2.441629 4.292130 3.813583 9 H 3.429941 3.960203 4.292588 5.043945 3.688891 10 H 2.737979 2.647635 3.812446 3.686469 2.035812 11 C 3.116786 2.967272 3.968974 3.781611 2.782372 12 C 2.773486 2.199588 3.503923 2.711878 2.229098 13 H 3.993661 3.697605 4.934617 4.516530 3.215730 14 H 3.147294 3.441481 3.848228 4.303183 3.479650 15 H 2.500302 2.160384 2.919350 2.437842 2.663653 16 H 3.507458 2.544781 4.248877 2.786850 2.307775 6 7 8 9 10 6 C 0.000000 7 C 1.370955 0.000000 8 H 1.088882 2.128429 0.000000 9 H 2.148127 1.087212 2.472166 0.000000 10 H 2.148022 1.078810 3.093480 1.825356 0.000000 11 C 2.794420 2.224655 3.532271 2.741090 2.229825 12 C 3.111485 2.980260 3.963568 3.798064 2.791551 13 H 3.533422 2.579913 4.288361 2.839711 2.309067 14 H 2.524873 2.166244 2.955465 2.439277 2.646418 15 H 3.126593 3.438669 3.820903 4.298507 3.481663 16 H 3.992657 3.723825 4.932276 4.550422 3.243147 11 12 13 14 15 11 C 0.000000 12 C 1.373950 0.000000 13 H 1.086689 2.150547 0.000000 14 H 1.074575 2.139165 1.835743 0.000000 15 H 2.138073 1.074280 3.099251 2.488664 0.000000 16 H 2.150028 1.086653 2.505847 3.099286 1.835376 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 -1.244178 0.746349 -0.272612 2 6 0 -0.365524 1.443565 0.516284 3 1 0 -1.837829 1.280923 -1.012559 4 1 0 -0.287813 2.526309 0.454639 5 1 0 0.087926 1.006902 1.392351 6 6 0 -1.291343 -0.670425 -0.277357 7 6 0 -0.462987 -1.429958 0.507789 8 1 0 -1.920224 -1.159305 -1.019765 9 1 0 -0.453977 -2.514870 0.437688 10 1 0 0.025401 -1.027922 1.381673 11 6 0 1.502463 -0.726807 -0.261414 12 6 0 1.527523 0.646881 -0.271027 13 1 0 2.112510 -1.299521 0.431937 14 1 0 1.032515 -1.281966 -1.052400 15 1 0 1.079965 1.206171 -1.071629 16 1 0 2.165800 1.205646 0.408090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617800 3.7298215 2.3618748 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8198823809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526430839 A.U. after 12 cycles Convg = 0.7453D-08 -V/T = 2.0092 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 -0.005275486 0.004839364 0.011645690 2 6 0.002258300 -0.001449081 0.008628037 3 1 0.000358080 -0.000512346 -0.001205784 4 1 -0.000249310 0.000689704 -0.000819895 5 1 0.001263646 0.000139622 0.009563414 6 6 0.005061561 0.004506108 0.010988338 7 6 -0.002165122 -0.001356580 0.007953627 8 1 -0.000363276 -0.000512931 -0.001177637 9 1 0.000256390 0.000693280 -0.000852179 10 1 -0.001385662 0.000112691 0.009407524 11 6 -0.000837594 -0.000582222 -0.008374181 12 6 0.000897206 -0.000723722 -0.008648937 13 1 0.000686447 -0.000271538 -0.001073649 14 1 -0.000011123 -0.002615666 -0.016897071 15 1 0.000197771 -0.002645282 -0.017643359 16 1 -0.000691827 -0.000311402 -0.001493937 ------------------------------------------------------------------- Cartesian Forces: Max 0.017643359 RMS 0.005509599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008755211 RMS 0.001960943 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01470 0.00116 0.00421 0.00922 0.01048 Eigenvalues --- 0.01191 0.01299 0.01482 0.01512 0.01596 Eigenvalues --- 0.01945 0.02107 0.02198 0.02848 0.03361 Eigenvalues --- 0.03647 0.03947 0.03997 0.04161 0.04872 Eigenvalues --- 0.06569 0.06802 0.06996 0.07603 0.08061 Eigenvalues --- 0.09672 0.10237 0.11173 0.18019 0.24010 Eigenvalues --- 0.26051 0.27739 0.28302 0.33145 0.33295 Eigenvalues --- 0.33557 0.33621 0.33828 0.33861 0.51445 Eigenvalues --- 0.52315 0.59176 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.41767 0.40342 0.22058 -0.21557 -0.20832 A24 D49 D44 A36 D40 1 -0.20453 -0.16883 0.16826 -0.16552 0.16315 RFO step: Lambda0=2.362261744D-04 Lambda=-1.42865914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.01803938 RMS(Int)= 0.00029833 Iteration 2 RMS(Cart)= 0.00022458 RMS(Int)= 0.00016923 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59141 0.00158 0.00000 0.00389 0.00361 2.59501 R2 2.05773 -0.00021 0.00000 -0.00001 -0.00001 2.05772 R3 2.67881 -0.00229 0.00000 -0.00414 -0.00406 2.67475 R4 4.72489 0.00876 0.00000 0.12794 0.12799 4.85287 R5 2.05466 -0.00018 0.00000 -0.00014 -0.00014 2.05451 R6 2.03862 -0.00009 0.00000 0.00148 0.00143 2.04005 R7 4.15662 0.00530 0.00000 0.03875 0.03861 4.19523 R8 4.08253 0.00715 0.00000 0.11586 0.11601 4.19855 R9 4.21239 0.00759 0.00000 0.10415 0.10420 4.31658 R10 2.59073 0.00149 0.00000 0.00361 0.00334 2.59407 R11 2.05769 -0.00021 0.00000 0.00001 0.00001 2.05770 R12 4.77132 0.00830 0.00000 0.12286 0.12292 4.89424 R13 2.05453 -0.00018 0.00000 -0.00016 -0.00016 2.05437 R14 2.03866 -0.00005 0.00000 0.00131 0.00129 2.03994 R15 4.20399 0.00495 0.00000 0.03531 0.03518 4.23917 R16 4.09361 0.00678 0.00000 0.11273 0.11288 4.20648 R17 4.21376 0.00739 0.00000 0.10403 0.10407 4.31783 R18 2.59639 0.00105 0.00000 0.00293 0.00286 2.59925 R19 2.05354 -0.00013 0.00000 -0.00033 -0.00033 2.05322 R20 2.03065 -0.00020 0.00000 0.00214 0.00228 2.03293 R21 2.03009 -0.00020 0.00000 0.00244 0.00259 2.03269 R22 2.05348 -0.00013 0.00000 -0.00029 -0.00029 2.05318 A1 2.08362 -0.00040 0.00000 -0.00302 -0.00311 2.08052 A2 2.13104 0.00025 0.00000 0.00009 0.00002 2.13105 A3 2.06036 0.00004 0.00000 0.00053 0.00051 2.06087 A4 1.77147 -0.00040 0.00000 -0.01396 -0.01383 1.75764 A5 1.78612 -0.00031 0.00000 -0.00611 -0.00621 1.77991 A6 2.11705 -0.00022 0.00000 -0.00403 -0.00409 2.11295 A7 2.13023 -0.00019 0.00000 -0.00477 -0.00515 2.12507 A8 1.73288 0.00049 0.00000 0.00546 0.00544 1.73832 A9 2.00323 0.00007 0.00000 0.00037 0.00028 2.00351 A10 1.85342 -0.00069 0.00000 -0.00878 -0.00887 1.84455 A11 1.59073 -0.00040 0.00000 -0.00987 -0.00964 1.58109 A12 1.84541 0.00070 0.00000 0.02679 0.02682 1.87223 A13 2.13139 0.00030 0.00000 0.00042 0.00035 2.13174 A14 2.06034 0.00001 0.00000 0.00044 0.00043 2.06076 A15 1.78490 -0.00019 0.00000 -0.00526 -0.00535 1.77955 A16 2.08368 -0.00041 0.00000 -0.00316 -0.00325 2.08043 A17 1.78599 -0.00046 0.00000 -0.01472 -0.01460 1.77138 A18 2.11873 -0.00023 0.00000 -0.00418 -0.00427 2.11447 A19 2.13056 -0.00017 0.00000 -0.00405 -0.00444 2.12612 A20 1.73219 0.00051 0.00000 0.00544 0.00541 1.73760 A21 2.00463 0.00008 0.00000 0.00013 0.00004 2.00467 A22 1.86062 -0.00073 0.00000 -0.00934 -0.00943 1.85120 A23 1.58681 -0.00043 0.00000 -0.01013 -0.00992 1.57689 A24 1.81875 0.00081 0.00000 0.02881 0.02882 1.84757 A25 1.91192 -0.00044 0.00000 -0.00273 -0.00275 1.90917 A26 1.67980 0.00022 0.00000 -0.00379 -0.00391 1.67588 A27 1.72364 0.00000 0.00000 0.00013 0.00025 1.72389 A28 1.40052 0.00055 0.00000 -0.00066 -0.00075 1.39977 A29 1.75477 0.00050 0.00000 0.03233 0.03239 1.78717 A30 2.11900 0.00002 0.00000 -0.00285 -0.00284 2.11615 A31 2.11690 -0.00052 0.00000 -0.00237 -0.00303 2.11386 A32 2.02961 0.00032 0.00000 -0.00125 -0.00120 2.02841 A33 1.92189 -0.00058 0.00000 -0.00415 -0.00416 1.91773 A34 1.66652 0.00038 0.00000 -0.00150 -0.00161 1.66492 A35 1.71578 -0.00006 0.00000 -0.00039 -0.00030 1.71549 A36 1.77519 0.00047 0.00000 0.03197 0.03206 1.80724 A37 1.39990 0.00070 0.00000 0.00151 0.00141 1.40132 A38 2.11547 -0.00053 0.00000 -0.00269 -0.00333 2.11213 A39 2.11817 0.00001 0.00000 -0.00298 -0.00297 2.11520 A40 2.02946 0.00031 0.00000 -0.00149 -0.00150 2.02797 A41 1.62225 -0.00070 0.00000 -0.03829 -0.03814 1.58411 A42 1.62418 -0.00076 0.00000 -0.03925 -0.03907 1.58511 D1 0.05756 0.00041 0.00000 0.01089 0.01085 0.06841 D2 2.91305 -0.00104 0.00000 -0.02513 -0.02504 2.88800 D3 -1.95787 0.00102 0.00000 0.01977 0.01988 -1.93798 D4 3.05944 -0.00055 0.00000 -0.00945 -0.00953 3.04991 D5 -0.36825 -0.00201 0.00000 -0.04547 -0.04543 -0.41368 D6 1.04402 0.00005 0.00000 -0.00058 -0.00050 1.04352 D7 0.00177 0.00002 0.00000 0.00030 0.00030 0.00207 D8 -3.00524 0.00096 0.00000 0.02032 0.02041 -2.98483 D9 -1.06247 0.00028 0.00000 -0.00083 -0.00059 -1.06306 D10 3.00543 -0.00096 0.00000 -0.02006 -0.02014 2.98529 D11 -0.00157 -0.00002 0.00000 -0.00003 -0.00003 -0.00160 D12 1.94120 -0.00070 0.00000 -0.02118 -0.02103 1.92017 D13 1.07949 -0.00030 0.00000 0.00060 0.00035 1.07984 D14 -1.92752 0.00064 0.00000 0.02063 0.02046 -1.90705 D15 0.01525 -0.00004 0.00000 -0.00052 -0.00054 0.01471 D16 3.13286 -0.00056 0.00000 -0.00744 -0.00744 3.12542 D17 -1.01419 -0.00079 0.00000 -0.01459 -0.01440 -1.02859 D18 -0.90624 0.00038 0.00000 0.00215 0.00204 -0.90420 D19 -3.11055 0.00039 0.00000 0.00792 0.00784 -3.10271 D20 -3.11508 0.00068 0.00000 0.00771 0.00774 -3.10734 D21 0.96380 0.00069 0.00000 0.01349 0.01353 0.97733 D22 -3.05589 0.00052 0.00000 0.00940 0.00948 -3.04641 D23 0.35653 0.00199 0.00000 0.04617 0.04613 0.40266 D24 -1.03110 -0.00013 0.00000 -0.00030 -0.00038 -1.03148 D25 -0.05063 -0.00040 0.00000 -0.01061 -0.01057 -0.06120 D26 -2.92140 0.00107 0.00000 0.02615 0.02608 -2.89532 D27 1.97417 -0.00105 0.00000 -0.02031 -0.02043 1.95373 D28 0.97913 0.00084 0.00000 0.01577 0.01556 0.99469 D29 3.12048 0.00058 0.00000 0.00829 0.00828 3.12876 D30 0.86876 -0.00036 0.00000 -0.00152 -0.00139 0.86737 D31 3.07703 -0.00040 0.00000 -0.00783 -0.00771 3.06932 D32 3.08219 -0.00068 0.00000 -0.00753 -0.00755 3.07464 D33 -0.99272 -0.00072 0.00000 -0.01384 -0.01387 -1.00659 D34 0.02085 -0.00003 0.00000 -0.00052 -0.00053 0.02032 D35 0.48288 -0.00075 0.00000 -0.00887 -0.00893 0.47396 D36 -1.42239 -0.00109 0.00000 -0.04677 -0.04682 -1.46921 D37 1.94116 0.00004 0.00000 -0.00757 -0.00768 1.93348 D38 -0.44592 0.00066 0.00000 0.00742 0.00749 -0.43843 D39 0.01612 -0.00007 0.00000 -0.00093 -0.00091 0.01521 D40 -1.88916 -0.00041 0.00000 -0.03883 -0.03880 -1.92796 D41 1.47440 0.00072 0.00000 0.00037 0.00034 1.47473 D42 -1.90969 0.00001 0.00000 0.00838 0.00848 -1.90121 D43 -1.44765 -0.00071 0.00000 0.00003 0.00008 -1.44757 D44 2.93026 -0.00105 0.00000 -0.03788 -0.03781 2.89245 D45 0.01063 0.00007 0.00000 0.00133 0.00133 0.01196 D46 1.44031 0.00107 0.00000 0.04624 0.04629 1.48660 D47 1.90234 0.00035 0.00000 0.03790 0.03789 1.94023 D48 -0.00293 0.00001 0.00000 -0.00001 0.00000 -0.00293 D49 -2.92256 0.00114 0.00000 0.03920 0.03914 -2.88342 D50 0.59596 -0.00082 0.00000 -0.01158 -0.01105 0.58491 D51 -1.27358 -0.00096 0.00000 -0.03325 -0.03283 -1.30641 D52 2.06626 0.00008 0.00000 0.00295 0.00334 2.06960 D53 -0.57621 0.00079 0.00000 0.01095 0.01045 -0.56576 D54 1.29727 0.00083 0.00000 0.03172 0.03131 1.32858 D55 -2.05553 -0.00027 0.00000 -0.00575 -0.00613 -2.06166 Item Value Threshold Converged? Maximum Force 0.008755 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.100391 0.001800 NO RMS Displacement 0.018051 0.001200 NO Predicted change in Energy=-5.835802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834309 0.704254 0.160901 2 6 0 -1.103593 -0.455103 0.073254 3 1 0 -1.322188 1.662145 0.084275 4 1 0 -0.019679 -0.430293 -0.007505 5 1 0 -1.513822 -1.408998 0.368577 6 6 0 -3.249723 0.703342 0.157122 7 6 0 -3.979008 -0.456218 0.068043 8 1 0 -3.762563 1.660742 0.079290 9 1 0 -5.062184 -0.433801 -0.021781 10 1 0 -3.567340 -1.411137 0.357803 11 6 0 -3.209453 -1.230579 -1.891657 12 6 0 -1.834231 -1.206094 -1.883956 13 1 0 -3.756589 -2.168935 -1.866189 14 1 0 -3.779641 -0.354699 -2.146661 15 1 0 -1.294412 -0.310378 -2.135576 16 1 0 -1.255180 -2.125197 -1.863277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373221 0.000000 3 H 1.088896 2.128531 0.000000 4 H 2.146728 1.087202 2.466425 0.000000 5 H 2.147481 1.079546 3.090221 1.825312 0.000000 6 C 1.415419 2.440267 2.154067 3.427159 2.742270 7 C 2.440297 2.875420 3.398002 3.960134 2.659935 8 H 2.153994 3.398081 2.440381 4.288256 3.816258 9 H 3.427494 3.959789 4.288567 5.042526 3.700576 10 H 2.741723 2.658010 3.815834 3.698838 2.053548 11 C 3.138087 2.982764 3.979187 3.790138 2.831194 12 C 2.798369 2.220020 3.516094 2.723148 2.284237 13 H 4.007427 3.706352 4.940425 4.521292 3.256024 14 H 3.198521 3.478409 3.883789 4.326547 3.545688 15 H 2.568029 2.221775 2.969741 2.483547 2.743335 16 H 3.526823 2.561707 4.259273 2.800544 2.358179 6 7 8 9 10 6 C 0.000000 7 C 1.372724 0.000000 8 H 1.088888 2.128026 0.000000 9 H 2.147118 1.087125 2.467051 0.000000 10 H 2.147597 1.079491 3.090650 1.825877 0.000000 11 C 2.817653 2.243272 3.542640 2.750255 2.284897 12 C 3.132980 2.995443 3.973858 3.805760 2.840984 13 H 3.549743 2.593092 4.295504 2.849054 2.357163 14 H 2.589919 2.225975 3.002857 2.483201 2.726439 15 H 3.179204 3.476242 3.857812 4.321975 3.548917 16 H 4.007598 3.732924 4.939015 4.554690 3.284686 11 12 13 14 15 11 C 0.000000 12 C 1.375462 0.000000 13 H 1.086517 2.150079 0.000000 14 H 1.075781 2.139744 1.835932 0.000000 15 H 2.138609 1.075651 3.096630 2.485649 0.000000 16 H 2.149495 1.086498 2.501793 3.096429 1.835552 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 -1.256378 0.739434 -0.278415 2 6 0 -0.383467 1.442353 0.515102 3 1 0 -1.834296 1.270888 -1.032910 4 1 0 -0.308093 2.524624 0.444284 5 1 0 0.034272 1.017407 1.415287 6 6 0 -1.295962 -0.675424 -0.283196 7 6 0 -0.466193 -1.431864 0.506520 8 1 0 -1.903782 -1.168493 -1.040240 9 1 0 -0.448341 -2.515922 0.426888 10 1 0 -0.018719 -1.035432 1.405359 11 6 0 1.521165 -0.720774 -0.253105 12 6 0 1.540660 0.654514 -0.263058 13 1 0 2.122329 -1.287864 0.452253 14 1 0 1.096972 -1.276671 -1.070628 15 1 0 1.134232 1.208618 -1.090589 16 1 0 2.166474 1.213414 0.427207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3514567 3.6662028 2.3390384 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9419132327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532311224 A.U. after 12 cycles Convg = 0.5544D-08 -V/T = 2.0095 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 -0.003370731 0.003473971 0.009126521 2 6 0.001663262 -0.001038049 0.006837270 3 1 0.000206456 -0.000328216 -0.001048864 4 1 -0.000170387 0.000543516 -0.000566888 5 1 0.000985205 -0.000207767 0.006944272 6 6 0.003232383 0.003291691 0.008670932 7 6 -0.001614416 -0.001045045 0.006330793 8 1 -0.000209588 -0.000326166 -0.001034061 9 1 0.000166885 0.000549436 -0.000594046 10 1 -0.001049621 -0.000223141 0.006891774 11 6 -0.000221783 0.000161863 -0.006006673 12 6 0.000247590 0.000019077 -0.006246272 13 1 0.000448509 -0.000212250 -0.000425388 14 1 -0.000096402 -0.002192528 -0.013857188 15 1 0.000243286 -0.002216127 -0.014339040 16 1 -0.000460647 -0.000250264 -0.000683140 ------------------------------------------------------------------- Cartesian Forces: Max 0.014339040 RMS 0.004289191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006795905 RMS 0.001499986 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01454 0.00116 0.00420 0.00921 0.01046 Eigenvalues --- 0.01099 0.01296 0.01467 0.01510 0.01583 Eigenvalues --- 0.01943 0.02098 0.02192 0.02847 0.03339 Eigenvalues --- 0.03632 0.03929 0.03982 0.04154 0.04849 Eigenvalues --- 0.06545 0.06748 0.06952 0.07578 0.08035 Eigenvalues --- 0.09625 0.10162 0.11129 0.17987 0.23844 Eigenvalues --- 0.25914 0.27578 0.28173 0.33145 0.33294 Eigenvalues --- 0.33557 0.33621 0.33825 0.33858 0.51390 Eigenvalues --- 0.52205 0.59161 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.42458 0.40981 0.21802 -0.21302 -0.20542 A24 D49 D44 A36 D2 1 -0.20155 -0.16540 0.16502 -0.16092 0.15967 RFO step: Lambda0=2.463351216D-04 Lambda=-1.05329331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.01779478 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00025467 RMS(Int)= 0.00019180 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59501 0.00108 0.00000 0.00386 0.00356 2.59857 R2 2.05772 -0.00012 0.00000 0.00001 0.00001 2.05773 R3 2.67475 -0.00127 0.00000 -0.00503 -0.00495 2.66980 R4 4.85287 0.00680 0.00000 0.13068 0.13073 4.98360 R5 2.05451 -0.00011 0.00000 -0.00005 -0.00005 2.05446 R6 2.04005 0.00005 0.00000 0.00198 0.00194 2.04199 R7 4.19523 0.00394 0.00000 0.02895 0.02882 4.22405 R8 4.19855 0.00568 0.00000 0.11749 0.11761 4.31615 R9 4.31658 0.00559 0.00000 0.09576 0.09582 4.41241 R10 2.59407 0.00106 0.00000 0.00372 0.00341 2.59749 R11 2.05770 -0.00011 0.00000 0.00004 0.00004 2.05774 R12 4.89424 0.00648 0.00000 0.12588 0.12594 5.02018 R13 2.05437 -0.00011 0.00000 -0.00006 -0.00006 2.05431 R14 2.03994 0.00008 0.00000 0.00190 0.00187 2.04181 R15 4.23917 0.00367 0.00000 0.02535 0.02523 4.26440 R16 4.20648 0.00543 0.00000 0.11567 0.11577 4.32226 R17 4.31783 0.00547 0.00000 0.09583 0.09590 4.41373 R18 2.59925 0.00061 0.00000 0.00354 0.00346 2.60270 R19 2.05322 -0.00005 0.00000 -0.00026 -0.00026 2.05296 R20 2.03293 -0.00006 0.00000 0.00220 0.00238 2.03531 R21 2.03269 -0.00007 0.00000 0.00248 0.00266 2.03535 R22 2.05318 -0.00005 0.00000 -0.00023 -0.00023 2.05296 A1 2.08052 -0.00026 0.00000 -0.00240 -0.00252 2.07800 A2 2.13105 0.00018 0.00000 -0.00105 -0.00113 2.12992 A3 2.06087 -0.00002 0.00000 0.00058 0.00056 2.06143 A4 1.75764 -0.00031 0.00000 -0.01457 -0.01441 1.74323 A5 1.77991 -0.00027 0.00000 -0.00582 -0.00595 1.77397 A6 2.11295 -0.00018 0.00000 -0.00404 -0.00410 2.10886 A7 2.12507 -0.00010 0.00000 -0.00401 -0.00440 2.12067 A8 1.73832 0.00033 0.00000 0.00552 0.00547 1.74379 A9 2.00351 0.00001 0.00000 -0.00123 -0.00130 2.00221 A10 1.84455 -0.00046 0.00000 -0.00966 -0.00977 1.83478 A11 1.58109 -0.00027 0.00000 -0.01091 -0.01066 1.57043 A12 1.87223 0.00047 0.00000 0.02696 0.02691 1.89914 A13 2.13174 0.00020 0.00000 -0.00077 -0.00083 2.13091 A14 2.06076 -0.00004 0.00000 0.00042 0.00041 2.06117 A15 1.77955 -0.00019 0.00000 -0.00521 -0.00534 1.77422 A16 2.08043 -0.00025 0.00000 -0.00241 -0.00254 2.07789 A17 1.77138 -0.00036 0.00000 -0.01552 -0.01537 1.75601 A18 2.11447 -0.00019 0.00000 -0.00421 -0.00428 2.11019 A19 2.12612 -0.00012 0.00000 -0.00374 -0.00414 2.12198 A20 1.73760 0.00034 0.00000 0.00531 0.00525 1.74285 A21 2.00467 0.00004 0.00000 -0.00108 -0.00114 2.00353 A22 1.85120 -0.00049 0.00000 -0.01019 -0.01030 1.84090 A23 1.57689 -0.00030 0.00000 -0.01097 -0.01073 1.56616 A24 1.84757 0.00057 0.00000 0.02915 0.02908 1.87664 A25 1.90917 -0.00026 0.00000 -0.00256 -0.00259 1.90658 A26 1.67588 0.00000 0.00000 -0.00692 -0.00708 1.66881 A27 1.72389 0.00006 0.00000 -0.00013 -0.00002 1.72388 A28 1.39977 0.00020 0.00000 -0.00478 -0.00486 1.39490 A29 1.78717 0.00059 0.00000 0.03914 0.03920 1.82637 A30 2.11615 0.00001 0.00000 -0.00338 -0.00338 2.11278 A31 2.11386 -0.00036 0.00000 -0.00278 -0.00355 2.11031 A32 2.02841 0.00016 0.00000 -0.00217 -0.00212 2.02629 A33 1.91773 -0.00036 0.00000 -0.00417 -0.00419 1.91354 A34 1.66492 0.00012 0.00000 -0.00453 -0.00468 1.66024 A35 1.71549 0.00003 0.00000 -0.00040 -0.00030 1.71518 A36 1.80724 0.00056 0.00000 0.03810 0.03819 1.84544 A37 1.40132 0.00029 0.00000 -0.00300 -0.00309 1.39823 A38 2.11213 -0.00037 0.00000 -0.00321 -0.00394 2.10819 A39 2.11520 0.00001 0.00000 -0.00347 -0.00347 2.11173 A40 2.02797 0.00015 0.00000 -0.00224 -0.00225 2.02572 A41 1.58411 -0.00075 0.00000 -0.04381 -0.04365 1.54046 A42 1.58511 -0.00078 0.00000 -0.04432 -0.04413 1.54098 D1 0.06841 0.00034 0.00000 0.01125 0.01121 0.07963 D2 2.88800 -0.00069 0.00000 -0.02387 -0.02379 2.86421 D3 -1.93798 0.00076 0.00000 0.02117 0.02134 -1.91665 D4 3.04991 -0.00043 0.00000 -0.00999 -0.01008 3.03983 D5 -0.41368 -0.00146 0.00000 -0.04511 -0.04508 -0.45877 D6 1.04352 -0.00001 0.00000 -0.00007 0.00004 1.04356 D7 0.00207 0.00002 0.00000 0.00036 0.00035 0.00242 D8 -2.98483 0.00077 0.00000 0.02132 0.02141 -2.96342 D9 -1.06306 0.00019 0.00000 -0.00064 -0.00037 -1.06343 D10 2.98529 -0.00076 0.00000 -0.02092 -0.02101 2.96428 D11 -0.00160 -0.00001 0.00000 0.00004 0.00004 -0.00156 D12 1.92017 -0.00059 0.00000 -0.02191 -0.02174 1.89843 D13 1.07984 -0.00021 0.00000 0.00013 -0.00015 1.07969 D14 -1.90705 0.00054 0.00000 0.02109 0.02090 -1.88615 D15 0.01471 -0.00003 0.00000 -0.00087 -0.00087 0.01384 D16 3.12542 -0.00036 0.00000 -0.00754 -0.00753 3.11789 D17 -1.02859 -0.00059 0.00000 -0.01436 -0.01413 -1.04272 D18 -0.90420 0.00028 0.00000 0.00121 0.00109 -0.90311 D19 -3.10271 0.00034 0.00000 0.00905 0.00894 -3.09377 D20 -3.10734 0.00052 0.00000 0.00714 0.00716 -3.10019 D21 0.97733 0.00058 0.00000 0.01497 0.01500 0.99233 D22 -3.04641 0.00040 0.00000 0.00989 0.00998 -3.03644 D23 0.40266 0.00146 0.00000 0.04572 0.04570 0.44835 D24 -1.03148 -0.00005 0.00000 -0.00098 -0.00110 -1.03257 D25 -0.06120 -0.00034 0.00000 -0.01106 -0.01102 -0.07222 D26 -2.89532 0.00072 0.00000 0.02477 0.02470 -2.87061 D27 1.95373 -0.00079 0.00000 -0.02192 -0.02209 1.93164 D28 0.99469 0.00063 0.00000 0.01629 0.01604 1.01073 D29 3.12876 0.00037 0.00000 0.00891 0.00888 3.13764 D30 0.86737 -0.00025 0.00000 0.00030 0.00044 0.86781 D31 3.06932 -0.00034 0.00000 -0.00806 -0.00792 3.06139 D32 3.07464 -0.00051 0.00000 -0.00617 -0.00618 3.06847 D33 -1.00659 -0.00059 0.00000 -0.01452 -0.01454 -1.02114 D34 0.02032 -0.00003 0.00000 -0.00099 -0.00101 0.01931 D35 0.47396 -0.00051 0.00000 -0.00821 -0.00833 0.46563 D36 -1.46921 -0.00107 0.00000 -0.05357 -0.05366 -1.52287 D37 1.93348 -0.00015 0.00000 -0.01224 -0.01239 1.92109 D38 -0.43843 0.00043 0.00000 0.00611 0.00622 -0.43221 D39 0.01521 -0.00005 0.00000 -0.00111 -0.00110 0.01411 D40 -1.92796 -0.00061 0.00000 -0.04647 -0.04643 -1.97439 D41 1.47473 0.00031 0.00000 -0.00514 -0.00516 1.46957 D42 -1.90121 0.00016 0.00000 0.01209 0.01223 -1.88898 D43 -1.44757 -0.00031 0.00000 0.00487 0.00491 -1.44266 D44 2.89245 -0.00088 0.00000 -0.04049 -0.04042 2.85202 D45 0.01196 0.00004 0.00000 0.00084 0.00085 0.01280 D46 1.48660 0.00105 0.00000 0.05311 0.05319 1.53979 D47 1.94023 0.00058 0.00000 0.04589 0.04587 1.98611 D48 -0.00293 0.00001 0.00000 0.00053 0.00054 -0.00239 D49 -2.88342 0.00093 0.00000 0.04186 0.04181 -2.84162 D50 0.58491 -0.00053 0.00000 -0.00936 -0.00873 0.57618 D51 -1.30641 -0.00086 0.00000 -0.03574 -0.03528 -1.34169 D52 2.06960 0.00000 0.00000 0.00347 0.00390 2.07351 D53 -0.56576 0.00050 0.00000 0.00819 0.00760 -0.55815 D54 1.32858 0.00077 0.00000 0.03347 0.03301 1.36160 D55 -2.06166 -0.00012 0.00000 -0.00606 -0.00647 -2.06814 Item Value Threshold Converged? Maximum Force 0.006796 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.104014 0.001800 NO RMS Displacement 0.017814 0.001200 NO Predicted change in Energy=-4.426665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835771 0.704239 0.179504 2 6 0 -1.104919 -0.456411 0.081229 3 1 0 -1.323361 1.660999 0.091438 4 1 0 -0.021834 -0.426915 -0.008236 5 1 0 -1.505678 -1.405411 0.407463 6 6 0 -3.248564 0.702858 0.175247 7 6 0 -3.977390 -0.458259 0.075488 8 1 0 -3.762062 1.658894 0.085572 9 1 0 -5.059619 -0.431400 -0.023674 10 1 0 -3.575304 -1.408130 0.397222 11 6 0 -3.210385 -1.227102 -1.902625 12 6 0 -1.833314 -1.203556 -1.895552 13 1 0 -3.754972 -2.166560 -1.869920 14 1 0 -3.777049 -0.361105 -2.200888 15 1 0 -1.295503 -0.318260 -2.190618 16 1 0 -1.258194 -2.124832 -1.868989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375105 0.000000 3 H 1.088902 2.128672 0.000000 4 H 2.145955 1.087174 2.462375 0.000000 5 H 2.147452 1.080573 3.088038 1.825392 0.000000 6 C 1.412800 2.438844 2.152084 3.423717 2.745245 7 C 2.439007 2.872477 3.396378 3.956566 2.667707 8 H 2.151926 3.396313 2.438709 4.283539 3.819011 9 H 3.424055 3.956170 4.283807 5.037810 3.710130 10 H 2.745083 2.666163 3.818940 3.708683 2.069653 11 C 3.155140 2.993765 3.984756 3.794189 2.876513 12 C 2.818785 2.235273 3.523330 2.728844 2.334945 13 H 4.015589 3.708688 4.940634 4.519795 3.290158 14 H 3.251121 3.515313 3.919726 4.348988 3.612920 15 H 2.637209 2.284009 3.020930 2.529195 2.824198 16 H 3.540277 2.571084 4.263805 2.806049 2.400219 6 7 8 9 10 6 C 0.000000 7 C 1.374530 0.000000 8 H 1.088911 2.128099 0.000000 9 H 2.146166 1.087094 2.462705 0.000000 10 H 2.147627 1.080481 3.088468 1.826019 0.000000 11 C 2.836152 2.256623 3.547710 2.753773 2.335644 12 C 3.150485 3.006249 3.979767 3.809094 2.886727 13 H 3.559876 2.598533 4.296288 2.849826 2.397379 14 H 2.656564 2.287239 3.050987 2.527882 2.808405 15 H 3.233334 3.513881 3.895394 4.344769 3.616936 16 H 4.017002 3.735303 4.940268 4.552332 3.319394 11 12 13 14 15 11 C 0.000000 12 C 1.377291 0.000000 13 H 1.086381 2.149605 0.000000 14 H 1.077042 2.140342 1.835673 0.000000 15 H 2.139091 1.077058 3.093226 2.481938 0.000000 16 H 2.148977 1.086378 2.497127 3.092818 1.835358 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 -1.266508 0.733986 -0.284060 2 6 0 -0.397277 1.439969 0.514023 3 1 0 -1.827342 1.263327 -1.052808 4 1 0 -0.321300 2.521563 0.434463 5 1 0 -0.015519 1.026842 1.436641 6 6 0 -1.300588 -0.678395 -0.288797 7 6 0 -0.469375 -1.431591 0.505629 8 1 0 -1.887457 -1.174630 -1.060200 9 1 0 -0.442926 -2.514749 0.417071 10 1 0 -0.062004 -1.042269 1.427538 11 6 0 1.534971 -0.716921 -0.245499 12 6 0 1.551166 0.660239 -0.255419 13 1 0 2.124480 -1.279122 0.473274 14 1 0 1.161834 -1.271967 -1.089722 15 1 0 1.192579 1.209701 -1.109563 16 1 0 2.163321 1.217576 0.448044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457046 3.6142811 2.3222032 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2349964656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536769737 A.U. after 12 cycles Convg = 0.5871D-08 -V/T = 2.0096 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 -0.001887352 0.002619736 0.006883310 2 6 0.001556740 -0.001100390 0.004970996 3 1 0.000096226 -0.000182125 -0.000829078 4 1 -0.000084464 0.000458603 -0.000299698 5 1 0.000666869 -0.000363423 0.004638120 6 6 0.001799498 0.002567000 0.006601875 7 6 -0.001486806 -0.001185777 0.004587769 8 1 -0.000106106 -0.000183528 -0.000825525 9 1 0.000080674 0.000446867 -0.000321156 10 1 -0.000711952 -0.000361408 0.004659383 11 6 -0.000139689 0.000657604 -0.003815635 12 6 0.000107321 0.000540562 -0.004016423 13 1 0.000246277 -0.000155976 0.000058327 14 1 -0.000180678 -0.001768346 -0.010975232 15 1 0.000302524 -0.001803168 -0.011250394 16 1 -0.000259082 -0.000186231 -0.000066638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011250394 RMS 0.003214248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005088013 RMS 0.001101300 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01422 0.00115 0.00419 0.00921 0.00972 Eigenvalues --- 0.01051 0.01292 0.01458 0.01509 0.01576 Eigenvalues --- 0.01940 0.02082 0.02185 0.02876 0.03312 Eigenvalues --- 0.03615 0.03912 0.03971 0.04147 0.04818 Eigenvalues --- 0.06521 0.06691 0.06899 0.07547 0.08007 Eigenvalues --- 0.09568 0.10081 0.11081 0.17967 0.23650 Eigenvalues --- 0.25761 0.27370 0.28006 0.33144 0.33294 Eigenvalues --- 0.33556 0.33620 0.33822 0.33856 0.51319 Eigenvalues --- 0.52075 0.59133 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.43047 0.41523 0.21580 -0.20987 -0.20279 A24 D49 D44 D2 A36 1 -0.19801 -0.16197 0.16184 0.15938 -0.15647 RFO step: Lambda0=1.987562013D-04 Lambda=-7.28431144D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.01776079 RMS(Int)= 0.00039813 Iteration 2 RMS(Cart)= 0.00029993 RMS(Int)= 0.00022500 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59857 0.00103 0.00000 0.00412 0.00379 2.60236 R2 2.05773 -0.00005 0.00000 0.00008 0.00008 2.05781 R3 2.66980 -0.00019 0.00000 -0.00252 -0.00242 2.66738 R4 4.98360 0.00509 0.00000 0.13493 0.13499 5.11859 R5 2.05446 -0.00005 0.00000 0.00010 0.00010 2.05456 R6 2.04199 0.00009 0.00000 0.00213 0.00206 2.04405 R7 4.22405 0.00271 0.00000 0.02056 0.02043 4.24448 R8 4.31615 0.00430 0.00000 0.11931 0.11936 4.43551 R9 4.41241 0.00378 0.00000 0.08241 0.08253 4.49494 R10 2.59749 0.00107 0.00000 0.00407 0.00372 2.60120 R11 2.05774 -0.00004 0.00000 0.00010 0.00010 2.05784 R12 5.02018 0.00489 0.00000 0.13081 0.13088 5.15106 R13 2.05431 -0.00004 0.00000 0.00008 0.00008 2.05439 R14 2.04181 0.00010 0.00000 0.00198 0.00192 2.04374 R15 4.26440 0.00251 0.00000 0.01580 0.01568 4.28008 R16 4.32226 0.00414 0.00000 0.11866 0.11869 4.44095 R17 4.41373 0.00373 0.00000 0.08326 0.08338 4.49711 R18 2.60270 0.00069 0.00000 0.00425 0.00416 2.60686 R19 2.05296 0.00001 0.00000 -0.00017 -0.00017 2.05279 R20 2.03531 0.00012 0.00000 0.00290 0.00315 2.03846 R21 2.03535 0.00010 0.00000 0.00307 0.00331 2.03865 R22 2.05296 0.00002 0.00000 -0.00014 -0.00014 2.05281 A1 2.07800 -0.00017 0.00000 -0.00206 -0.00221 2.07579 A2 2.12992 0.00016 0.00000 -0.00058 -0.00066 2.12927 A3 2.06143 -0.00008 0.00000 -0.00048 -0.00045 2.06098 A4 1.74323 -0.00020 0.00000 -0.01222 -0.01202 1.73121 A5 1.77397 -0.00023 0.00000 -0.00604 -0.00619 1.76778 A6 2.10886 -0.00012 0.00000 -0.00429 -0.00434 2.10452 A7 2.12067 -0.00013 0.00000 -0.00461 -0.00500 2.11567 A8 1.74379 0.00014 0.00000 0.00496 0.00488 1.74868 A9 2.00221 0.00004 0.00000 -0.00128 -0.00135 2.00086 A10 1.83478 -0.00020 0.00000 -0.00670 -0.00683 1.82795 A11 1.57043 -0.00011 0.00000 -0.00877 -0.00849 1.56194 A12 1.89914 0.00029 0.00000 0.02369 0.02357 1.92271 A13 2.13091 0.00016 0.00000 -0.00046 -0.00051 2.13039 A14 2.06117 -0.00009 0.00000 -0.00057 -0.00055 2.06062 A15 1.77422 -0.00017 0.00000 -0.00553 -0.00569 1.76852 A16 2.07789 -0.00016 0.00000 -0.00204 -0.00221 2.07568 A17 1.75601 -0.00024 0.00000 -0.01373 -0.01353 1.74249 A18 2.11019 -0.00013 0.00000 -0.00454 -0.00461 2.10558 A19 2.12198 -0.00015 0.00000 -0.00452 -0.00494 2.11703 A20 1.74285 0.00015 0.00000 0.00498 0.00489 1.74774 A21 2.00353 0.00006 0.00000 -0.00120 -0.00126 2.00227 A22 1.84090 -0.00023 0.00000 -0.00757 -0.00769 1.83320 A23 1.56616 -0.00014 0.00000 -0.00882 -0.00854 1.55762 A24 1.87664 0.00039 0.00000 0.02688 0.02673 1.90337 A25 1.90658 -0.00007 0.00000 -0.00139 -0.00143 1.90515 A26 1.66881 -0.00020 0.00000 -0.01087 -0.01108 1.65773 A27 1.72388 0.00013 0.00000 0.00080 0.00087 1.72475 A28 1.39490 -0.00007 0.00000 -0.00989 -0.00996 1.38494 A29 1.82637 0.00061 0.00000 0.04592 0.04601 1.87238 A30 2.11278 0.00003 0.00000 -0.00378 -0.00378 2.10899 A31 2.11031 -0.00027 0.00000 -0.00361 -0.00453 2.10579 A32 2.02629 0.00005 0.00000 -0.00321 -0.00315 2.02314 A33 1.91354 -0.00013 0.00000 -0.00279 -0.00282 1.91071 A34 1.66024 -0.00013 0.00000 -0.00855 -0.00874 1.65150 A35 1.71518 0.00012 0.00000 0.00103 0.00108 1.71626 A36 1.84544 0.00058 0.00000 0.04389 0.04400 1.88944 A37 1.39823 -0.00002 0.00000 -0.00859 -0.00865 1.38958 A38 2.10819 -0.00026 0.00000 -0.00381 -0.00466 2.10353 A39 2.11173 0.00003 0.00000 -0.00386 -0.00385 2.10788 A40 2.02572 0.00003 0.00000 -0.00333 -0.00333 2.02240 A41 1.54046 -0.00073 0.00000 -0.05011 -0.04993 1.49052 A42 1.54098 -0.00075 0.00000 -0.04997 -0.04977 1.49121 D1 0.07963 0.00029 0.00000 0.01188 0.01183 0.09146 D2 2.86421 -0.00040 0.00000 -0.02250 -0.02240 2.84181 D3 -1.91665 0.00049 0.00000 0.01861 0.01882 -1.89783 D4 3.03983 -0.00031 0.00000 -0.00849 -0.00859 3.03124 D5 -0.45877 -0.00100 0.00000 -0.04287 -0.04283 -0.50160 D6 1.04356 -0.00011 0.00000 -0.00175 -0.00161 1.04195 D7 0.00242 0.00001 0.00000 0.00017 0.00016 0.00259 D8 -2.96342 0.00059 0.00000 0.02064 0.02073 -2.94268 D9 -1.06343 0.00016 0.00000 0.00040 0.00072 -1.06271 D10 2.96428 -0.00059 0.00000 -0.02017 -0.02027 2.94401 D11 -0.00156 -0.00001 0.00000 0.00030 0.00030 -0.00126 D12 1.89843 -0.00044 0.00000 -0.01994 -0.01971 1.87871 D13 1.07969 -0.00017 0.00000 -0.00154 -0.00186 1.07783 D14 -1.88615 0.00041 0.00000 0.01893 0.01871 -1.86744 D15 0.01384 -0.00003 0.00000 -0.00131 -0.00131 0.01253 D16 3.11789 -0.00020 0.00000 -0.00714 -0.00709 3.11080 D17 -1.04272 -0.00043 0.00000 -0.01393 -0.01365 -1.05637 D18 -0.90311 0.00024 0.00000 0.00258 0.00246 -0.90065 D19 -3.09377 0.00032 0.00000 0.01222 0.01210 -3.08168 D20 -3.10019 0.00039 0.00000 0.00783 0.00787 -3.09232 D21 0.99233 0.00047 0.00000 0.01747 0.01751 1.00984 D22 -3.03644 0.00029 0.00000 0.00832 0.00842 -3.02802 D23 0.44835 0.00101 0.00000 0.04443 0.04440 0.49275 D24 -1.03257 0.00005 0.00000 0.00037 0.00022 -1.03235 D25 -0.07222 -0.00029 0.00000 -0.01220 -0.01216 -0.08438 D26 -2.87061 0.00044 0.00000 0.02391 0.02382 -2.84680 D27 1.93164 -0.00052 0.00000 -0.02015 -0.02035 1.91129 D28 1.01073 0.00047 0.00000 0.01701 0.01672 1.02745 D29 3.13764 0.00023 0.00000 0.00953 0.00947 -3.13607 D30 0.86781 -0.00021 0.00000 0.00000 0.00017 0.86798 D31 3.06139 -0.00030 0.00000 -0.01020 -0.01004 3.05135 D32 3.06847 -0.00037 0.00000 -0.00589 -0.00590 3.06257 D33 -1.02114 -0.00046 0.00000 -0.01609 -0.01611 -1.03725 D34 0.01931 -0.00003 0.00000 -0.00149 -0.00151 0.01780 D35 0.46563 -0.00032 0.00000 -0.00728 -0.00743 0.45820 D36 -1.52287 -0.00102 0.00000 -0.06077 -0.06090 -1.58377 D37 1.92109 -0.00027 0.00000 -0.01701 -0.01719 1.90390 D38 -0.43221 0.00027 0.00000 0.00451 0.00466 -0.42755 D39 0.01411 -0.00003 0.00000 -0.00128 -0.00126 0.01285 D40 -1.97439 -0.00073 0.00000 -0.05478 -0.05473 -2.02912 D41 1.46957 0.00002 0.00000 -0.01101 -0.01102 1.45855 D42 -1.88898 0.00027 0.00000 0.01595 0.01612 -1.87286 D43 -1.44266 -0.00003 0.00000 0.01016 0.01019 -1.43247 D44 2.85202 -0.00072 0.00000 -0.04334 -0.04328 2.80875 D45 0.01280 0.00002 0.00000 0.00043 0.00043 0.01323 D46 1.53979 0.00101 0.00000 0.06048 0.06059 1.60038 D47 1.98611 0.00071 0.00000 0.05470 0.05467 2.04078 D48 -0.00239 0.00001 0.00000 0.00120 0.00120 -0.00119 D49 -2.84162 0.00076 0.00000 0.04496 0.04491 -2.79671 D50 0.57618 -0.00026 0.00000 -0.00612 -0.00535 0.57084 D51 -1.34169 -0.00074 0.00000 -0.03893 -0.03839 -1.38008 D52 2.07351 -0.00004 0.00000 0.00358 0.00408 2.07759 D53 -0.55815 0.00022 0.00000 0.00429 0.00358 -0.55457 D54 1.36160 0.00067 0.00000 0.03597 0.03545 1.39704 D55 -2.06814 -0.00003 0.00000 -0.00582 -0.00629 -2.07442 Item Value Threshold Converged? Maximum Force 0.005088 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.108991 0.001800 NO RMS Displacement 0.017788 0.001200 NO Predicted change in Energy=-3.197975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836558 0.703138 0.197622 2 6 0 -1.104826 -0.458260 0.087375 3 1 0 -1.324923 1.659437 0.100037 4 1 0 -0.022482 -0.423004 -0.009312 5 1 0 -1.495444 -1.402746 0.441433 6 6 0 -3.248067 0.701138 0.192918 7 6 0 -3.976758 -0.461281 0.080937 8 1 0 -3.761416 1.656308 0.093104 9 1 0 -5.058151 -0.429187 -0.025969 10 1 0 -3.584823 -1.406091 0.432168 11 6 0 -3.211739 -1.221067 -1.910879 12 6 0 -1.832443 -1.198871 -1.904349 13 1 0 -3.753711 -2.161504 -1.867559 14 1 0 -3.773851 -0.368542 -2.258498 15 1 0 -1.296841 -0.327858 -2.248293 16 1 0 -1.261885 -2.122559 -1.868072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377110 0.000000 3 H 1.088945 2.129142 0.000000 4 H 2.145201 1.087226 2.458632 0.000000 5 H 2.147219 1.081663 3.085870 1.825564 0.000000 6 C 1.411518 2.439021 2.150685 3.421840 2.749505 7 C 2.439250 2.871941 3.395591 3.955491 2.678289 8 H 2.150473 3.395424 2.436504 4.279446 3.822797 9 H 3.422107 3.955057 4.279628 5.035701 3.722790 10 H 2.749598 2.677247 3.822947 3.721779 2.089403 11 C 3.168511 3.002329 3.987626 3.797924 2.917542 12 C 2.834772 2.246084 3.527756 2.732964 2.378619 13 H 4.018285 3.706669 4.936601 4.516363 3.317669 14 H 3.306679 3.554555 3.958868 4.374308 3.681079 15 H 2.708643 2.347173 3.076490 2.578000 2.903353 16 H 3.547097 2.572612 4.263909 2.807062 2.430328 6 7 8 9 10 6 C 0.000000 7 C 1.376498 0.000000 8 H 1.088963 2.128545 0.000000 9 H 2.145216 1.087139 2.458656 0.000000 10 H 2.147337 1.081500 3.086168 1.826178 0.000000 11 C 2.849939 2.264919 3.549279 2.754850 2.379767 12 C 3.164262 3.013882 3.982813 3.811289 2.927984 13 H 3.563139 2.595601 4.291846 2.844985 2.426502 14 H 2.725822 2.350049 3.103257 2.576295 2.889969 15 H 3.290232 3.553178 3.936139 4.369948 3.685420 16 H 4.020679 3.732159 4.936973 4.546701 3.346710 11 12 13 14 15 11 C 0.000000 12 C 1.379490 0.000000 13 H 1.086292 2.149253 0.000000 14 H 1.078706 2.141012 1.835197 0.000000 15 H 2.139744 1.078810 3.089243 2.477365 0.000000 16 H 2.148592 1.086301 2.492130 3.088523 1.834868 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 -1.275537 0.729169 -0.288967 2 6 0 -0.408972 1.438926 0.512120 3 1 0 -1.821205 1.255482 -1.070660 4 1 0 -0.333971 2.519977 0.424017 5 1 0 -0.060833 1.038019 1.454494 6 6 0 -1.304147 -0.682052 -0.293448 7 6 0 -0.470227 -1.432351 0.504284 8 1 0 -1.871694 -1.180489 -1.077854 9 1 0 -0.436760 -2.514647 0.407399 10 1 0 -0.101200 -1.050978 1.446629 11 6 0 1.545087 -0.713391 -0.238324 12 6 0 1.558234 0.666004 -0.247873 13 1 0 2.120318 -1.270653 0.495569 14 1 0 1.230214 -1.266419 -1.109313 15 1 0 1.254424 1.210757 -1.128086 16 1 0 2.154075 1.221127 0.471058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3366224 3.5741923 2.3081730 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6109562079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539992111 A.U. after 13 cycles Convg = 0.3840D-08 -V/T = 2.0098 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 -0.001814224 0.002140430 0.004945427 2 6 0.001299526 -0.001149698 0.003244810 3 1 0.000001890 -0.000076269 -0.000580953 4 1 -0.000050252 0.000344679 -0.000125682 5 1 0.000370654 -0.000494434 0.002643348 6 6 0.001780732 0.002190819 0.004781126 7 6 -0.001235180 -0.001276566 0.002946076 8 1 -0.000015026 -0.000077936 -0.000586033 9 1 0.000040661 0.000315042 -0.000141771 10 1 -0.000386744 -0.000512375 0.002711326 11 6 -0.000417615 0.001003069 -0.002057272 12 6 0.000339806 0.000881150 -0.002244016 13 1 0.000105144 -0.000111487 0.000382050 14 1 -0.000179545 -0.001498722 -0.008066926 15 1 0.000272920 -0.001545613 -0.008227407 16 1 -0.000112747 -0.000132088 0.000375897 ------------------------------------------------------------------- Cartesian Forces: Max 0.008227407 RMS 0.002299485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003709328 RMS 0.000764650 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01414 0.00115 0.00417 0.00880 0.00920 Eigenvalues --- 0.01054 0.01289 0.01449 0.01507 0.01572 Eigenvalues --- 0.01937 0.02072 0.02178 0.02920 0.03276 Eigenvalues --- 0.03594 0.03889 0.03956 0.04139 0.04776 Eigenvalues --- 0.06484 0.06630 0.06839 0.07514 0.07976 Eigenvalues --- 0.09502 0.09998 0.11032 0.17931 0.23436 Eigenvalues --- 0.25590 0.27106 0.27796 0.33143 0.33293 Eigenvalues --- 0.33555 0.33620 0.33819 0.33853 0.51230 Eigenvalues --- 0.51946 0.59110 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.43161 0.41652 0.21540 -0.20690 -0.20227 A24 D44 D49 D2 A36 1 -0.19508 0.16121 -0.16111 0.15922 -0.15603 RFO step: Lambda0=4.812534752D-05 Lambda=-4.48325906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.01761122 RMS(Int)= 0.00038478 Iteration 2 RMS(Cart)= 0.00029417 RMS(Int)= 0.00021446 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60236 0.00109 0.00000 0.00340 0.00310 2.60546 R2 2.05781 -0.00001 0.00000 0.00025 0.00025 2.05806 R3 2.66738 -0.00044 0.00000 -0.00278 -0.00272 2.66466 R4 5.11859 0.00371 0.00000 0.14211 0.14213 5.26072 R5 2.05456 -0.00003 0.00000 0.00021 0.00021 2.05477 R6 2.04405 0.00014 0.00000 0.00197 0.00185 2.04590 R7 4.24448 0.00160 0.00000 0.02706 0.02698 4.27146 R8 4.43551 0.00296 0.00000 0.12106 0.12106 4.55657 R9 4.49494 0.00221 0.00000 0.06405 0.06422 4.55916 R10 2.60120 0.00117 0.00000 0.00359 0.00324 2.60445 R11 2.05784 -0.00001 0.00000 0.00026 0.00026 2.05810 R12 5.15106 0.00360 0.00000 0.13854 0.13859 5.28965 R13 2.05439 -0.00002 0.00000 0.00021 0.00021 2.05461 R14 2.04374 0.00016 0.00000 0.00191 0.00180 2.04554 R15 4.28008 0.00144 0.00000 0.01997 0.01990 4.29998 R16 4.44095 0.00286 0.00000 0.12210 0.12205 4.56300 R17 4.49711 0.00219 0.00000 0.06622 0.06639 4.56349 R18 2.60686 0.00075 0.00000 0.00338 0.00333 2.61018 R19 2.05279 0.00006 0.00000 0.00013 0.00013 2.05292 R20 2.03846 0.00013 0.00000 0.00381 0.00409 2.04255 R21 2.03865 0.00009 0.00000 0.00389 0.00414 2.04279 R22 2.05281 0.00006 0.00000 0.00011 0.00011 2.05292 A1 2.07579 -0.00008 0.00000 -0.00288 -0.00303 2.07276 A2 2.12927 0.00012 0.00000 0.00177 0.00171 2.13098 A3 2.06098 -0.00012 0.00000 -0.00169 -0.00161 2.05936 A4 1.73121 -0.00009 0.00000 -0.00703 -0.00685 1.72436 A5 1.76778 -0.00010 0.00000 -0.00544 -0.00556 1.76222 A6 2.10452 -0.00009 0.00000 -0.00436 -0.00439 2.10013 A7 2.11567 -0.00007 0.00000 -0.00393 -0.00419 2.11148 A8 1.74868 0.00008 0.00000 0.00433 0.00427 1.75294 A9 2.00086 0.00003 0.00000 0.00018 0.00021 2.00107 A10 1.82795 -0.00008 0.00000 -0.00225 -0.00236 1.82558 A11 1.56194 -0.00005 0.00000 -0.00558 -0.00530 1.55664 A12 1.92271 0.00011 0.00000 0.00991 0.00977 1.93247 A13 2.13039 0.00011 0.00000 0.00175 0.00172 2.13211 A14 2.06062 -0.00011 0.00000 -0.00180 -0.00174 2.05888 A15 1.76852 -0.00006 0.00000 -0.00514 -0.00527 1.76326 A16 2.07568 -0.00006 0.00000 -0.00285 -0.00303 2.07266 A17 1.74249 -0.00012 0.00000 -0.00951 -0.00930 1.73318 A18 2.10558 -0.00009 0.00000 -0.00483 -0.00488 2.10069 A19 2.11703 -0.00010 0.00000 -0.00400 -0.00433 2.11270 A20 1.74774 0.00009 0.00000 0.00459 0.00452 1.75226 A21 2.00227 0.00004 0.00000 -0.00011 -0.00007 2.00220 A22 1.83320 -0.00012 0.00000 -0.00359 -0.00371 1.82950 A23 1.55762 -0.00007 0.00000 -0.00546 -0.00518 1.55245 A24 1.90337 0.00021 0.00000 0.01489 0.01472 1.91809 A25 1.90515 -0.00004 0.00000 -0.00066 -0.00070 1.90445 A26 1.65773 -0.00028 0.00000 -0.01628 -0.01650 1.64123 A27 1.72475 0.00008 0.00000 0.00191 0.00187 1.72661 A28 1.38494 -0.00023 0.00000 -0.01706 -0.01711 1.36782 A29 1.87238 0.00061 0.00000 0.04654 0.04664 1.91902 A30 2.10899 0.00006 0.00000 -0.00426 -0.00426 2.10474 A31 2.10579 -0.00021 0.00000 -0.00240 -0.00327 2.10252 A32 2.02314 0.00001 0.00000 -0.00420 -0.00403 2.01910 A33 1.91071 -0.00007 0.00000 -0.00184 -0.00188 1.90883 A34 1.65150 -0.00024 0.00000 -0.01436 -0.01456 1.63694 A35 1.71626 0.00008 0.00000 0.00302 0.00295 1.71921 A36 1.88944 0.00058 0.00000 0.04268 0.04277 1.93221 A37 1.38958 -0.00021 0.00000 -0.01687 -0.01690 1.37268 A38 2.10353 -0.00020 0.00000 -0.00243 -0.00318 2.10035 A39 2.10788 0.00006 0.00000 -0.00392 -0.00390 2.10398 A40 2.02240 -0.00001 0.00000 -0.00411 -0.00397 2.01842 A41 1.49052 -0.00062 0.00000 -0.05161 -0.05141 1.43911 A42 1.49121 -0.00062 0.00000 -0.05046 -0.05023 1.44097 D1 0.09146 0.00024 0.00000 0.01077 0.01074 0.10220 D2 2.84181 -0.00017 0.00000 -0.01369 -0.01358 2.82823 D3 -1.89783 0.00032 0.00000 0.01243 0.01261 -1.88522 D4 3.03124 -0.00017 0.00000 -0.00570 -0.00580 3.02544 D5 -0.50160 -0.00058 0.00000 -0.03016 -0.03012 -0.53171 D6 1.04195 -0.00009 0.00000 -0.00404 -0.00392 1.03803 D7 0.00259 0.00001 0.00000 -0.00026 -0.00026 0.00232 D8 -2.94268 0.00040 0.00000 0.01716 0.01727 -2.92542 D9 -1.06271 0.00017 0.00000 0.00190 0.00226 -1.06044 D10 2.94401 -0.00039 0.00000 -0.01673 -0.01684 2.92717 D11 -0.00126 0.00000 0.00000 0.00069 0.00069 -0.00057 D12 1.87871 -0.00023 0.00000 -0.01457 -0.01431 1.86440 D13 1.07783 -0.00018 0.00000 -0.00435 -0.00469 1.07314 D14 -1.86744 0.00021 0.00000 0.01307 0.01284 -1.85460 D15 0.01253 -0.00002 0.00000 -0.00219 -0.00216 0.01037 D16 3.11080 -0.00012 0.00000 -0.00361 -0.00350 3.10730 D17 -1.05637 -0.00031 0.00000 -0.00944 -0.00913 -1.06550 D18 -0.90065 0.00018 0.00000 0.00661 0.00653 -0.89412 D19 -3.08168 0.00025 0.00000 0.01863 0.01847 -3.06320 D20 -3.09232 0.00028 0.00000 0.01042 0.01045 -3.08187 D21 1.00984 0.00035 0.00000 0.02244 0.02240 1.03223 D22 -3.02802 0.00016 0.00000 0.00545 0.00556 -3.02246 D23 0.49275 0.00060 0.00000 0.03343 0.03341 0.52615 D24 -1.03235 0.00004 0.00000 0.00206 0.00195 -1.03040 D25 -0.08438 -0.00024 0.00000 -0.01200 -0.01195 -0.09634 D26 -2.84680 0.00020 0.00000 0.01599 0.01589 -2.83091 D27 1.91129 -0.00036 0.00000 -0.01538 -0.01557 1.89572 D28 1.02745 0.00034 0.00000 0.01463 0.01430 1.04175 D29 -3.13607 0.00015 0.00000 0.00779 0.00767 -3.12840 D30 0.86798 -0.00014 0.00000 -0.00160 -0.00146 0.86652 D31 3.05135 -0.00023 0.00000 -0.01450 -0.01430 3.03705 D32 3.06257 -0.00025 0.00000 -0.00637 -0.00637 3.05620 D33 -1.03725 -0.00033 0.00000 -0.01926 -0.01921 -1.05645 D34 0.01780 -0.00003 0.00000 -0.00280 -0.00283 0.01498 D35 0.45820 -0.00017 0.00000 -0.00677 -0.00689 0.45131 D36 -1.58377 -0.00086 0.00000 -0.06123 -0.06137 -1.64514 D37 1.90390 -0.00036 0.00000 -0.02497 -0.02513 1.87877 D38 -0.42755 0.00012 0.00000 0.00200 0.00210 -0.42545 D39 0.01285 -0.00003 0.00000 -0.00197 -0.00196 0.01088 D40 -2.02912 -0.00071 0.00000 -0.05643 -0.05644 -2.08556 D41 1.45855 -0.00022 0.00000 -0.02017 -0.02021 1.43834 D42 -1.87286 0.00034 0.00000 0.02115 0.02130 -1.85157 D43 -1.43247 0.00019 0.00000 0.01718 0.01723 -1.41523 D44 2.80875 -0.00050 0.00000 -0.03727 -0.03725 2.77150 D45 0.01323 0.00000 0.00000 -0.00102 -0.00101 0.01222 D46 1.60038 0.00084 0.00000 0.06055 0.06067 1.66105 D47 2.04078 0.00070 0.00000 0.05658 0.05661 2.09738 D48 -0.00119 0.00001 0.00000 0.00212 0.00213 0.00094 D49 -2.79671 0.00051 0.00000 0.03838 0.03836 -2.75834 D50 0.57084 -0.00004 0.00000 -0.00166 -0.00085 0.56998 D51 -1.38008 -0.00048 0.00000 -0.03825 -0.03780 -1.41788 D52 2.07759 -0.00001 0.00000 -0.00067 -0.00022 2.07737 D53 -0.55457 0.00002 0.00000 -0.00115 -0.00186 -0.55643 D54 1.39704 0.00045 0.00000 0.03408 0.03367 1.43071 D55 -2.07442 -0.00001 0.00000 -0.00046 -0.00086 -2.07529 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.112668 0.001800 NO RMS Displacement 0.017622 0.001200 NO Predicted change in Energy=-2.117162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837413 0.701910 0.216249 2 6 0 -1.101914 -0.457814 0.093644 3 1 0 -1.327905 1.658916 0.113142 4 1 0 -0.020174 -0.413847 -0.007401 5 1 0 -1.482914 -1.401105 0.463994 6 6 0 -3.247480 0.698909 0.211218 7 6 0 -3.978193 -0.462947 0.086213 8 1 0 -3.759856 1.654065 0.104983 9 1 0 -5.058974 -0.423107 -0.025321 10 1 0 -3.595806 -1.405527 0.456381 11 6 0 -3.213242 -1.215253 -1.920418 12 6 0 -1.832147 -1.195422 -1.914321 13 1 0 -3.752939 -2.156137 -1.860108 14 1 0 -3.771570 -0.379556 -2.318120 15 1 0 -1.296536 -0.342476 -2.306953 16 1 0 -1.266855 -2.121559 -1.860519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378750 0.000000 3 H 1.089077 2.128849 0.000000 4 H 2.144130 1.087339 2.453781 0.000000 5 H 2.147026 1.082644 3.083967 1.826609 0.000000 6 C 1.410079 2.440346 2.148488 3.420750 2.754569 7 C 2.440643 2.876293 3.395151 3.959430 2.692448 8 H 2.148201 3.394822 2.431969 4.274823 3.827195 9 H 3.420887 3.959000 4.274911 5.038840 3.739534 10 H 2.755158 2.692440 3.827792 3.739474 2.112910 11 C 3.183357 3.014608 3.993833 3.807567 2.951948 12 C 2.852933 2.260360 3.537246 2.744167 2.412603 13 H 4.018574 3.705318 4.932457 4.516817 3.335347 14 H 3.366535 3.598582 4.004734 4.406083 3.744552 15 H 2.783853 2.411233 3.140607 2.630995 2.972134 16 H 3.551124 2.571771 4.265098 2.811502 2.443173 6 7 8 9 10 6 C 0.000000 7 C 1.378215 0.000000 8 H 1.089099 2.128324 0.000000 9 H 2.143917 1.087251 2.453431 0.000000 10 H 2.147111 1.082451 3.084071 1.827032 0.000000 11 C 2.865145 2.275451 3.554436 2.761451 2.414897 12 C 3.179556 3.023932 3.989139 3.818010 2.962239 13 H 3.563309 2.589555 4.287105 2.841754 2.440128 14 H 2.799162 2.414635 3.163413 2.629873 2.963336 15 H 3.351395 3.596253 3.983912 4.400941 3.748697 16 H 4.021195 3.727212 4.932909 4.542340 3.362252 11 12 13 14 15 11 C 0.000000 12 C 1.381250 0.000000 13 H 1.086358 2.148337 0.000000 14 H 1.080873 2.142440 1.834765 0.000000 15 H 2.141240 1.080998 3.085928 2.475337 0.000000 16 H 2.147882 1.086361 2.486324 3.085055 1.834482 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 -1.285990 0.722505 -0.293039 2 6 0 -0.423971 1.440126 0.508769 3 1 0 -1.821024 1.243866 -1.085510 4 1 0 -0.355291 2.520946 0.411732 5 1 0 -0.098214 1.050965 1.465092 6 6 0 -1.307101 -0.687411 -0.296809 7 6 0 -0.469826 -1.435793 0.502173 8 1 0 -1.858039 -1.187813 -1.091920 9 1 0 -0.431728 -2.517293 0.397189 10 1 0 -0.129840 -1.061701 1.459338 11 6 0 1.557236 -0.707911 -0.231915 12 6 0 1.566030 0.673286 -0.240282 13 1 0 2.113677 -1.259797 0.520395 14 1 0 1.304369 -1.259762 -1.126233 15 1 0 1.318942 1.215480 -1.142241 16 1 0 2.138876 1.226305 0.498769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3239469 3.5323287 2.2901993 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9408341107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542141082 A.U. after 12 cycles Convg = 0.6725D-08 -V/T = 2.0100 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 -0.000802768 0.001536820 0.003211333 2 6 0.000780480 -0.000570128 0.002265947 3 1 -0.000078208 -0.000018947 -0.000317203 4 1 -0.000097753 0.000125928 -0.000089226 5 1 0.000177277 -0.000551516 0.001054123 6 6 0.000815703 0.001655523 0.003082507 7 6 -0.000767369 -0.000676576 0.002030245 8 1 0.000058764 -0.000021452 -0.000326764 9 1 0.000076185 0.000088402 -0.000094089 10 1 -0.000146659 -0.000604033 0.001100467 11 6 -0.000212055 0.000937298 -0.001359525 12 6 0.000132216 0.000867993 -0.001577609 13 1 0.000039890 -0.000013680 0.000593406 14 1 0.000017477 -0.001322210 -0.005051018 15 1 0.000055310 -0.001407413 -0.005199291 16 1 -0.000048491 -0.000026009 0.000676700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199291 RMS 0.001471296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002516732 RMS 0.000482239 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01400 0.00115 0.00416 0.00771 0.00919 Eigenvalues --- 0.01053 0.01286 0.01443 0.01505 0.01569 Eigenvalues --- 0.01934 0.02066 0.02172 0.02937 0.03234 Eigenvalues --- 0.03572 0.03859 0.03941 0.04130 0.04728 Eigenvalues --- 0.06438 0.06578 0.06782 0.07484 0.07948 Eigenvalues --- 0.09439 0.09923 0.10989 0.17901 0.23243 Eigenvalues --- 0.25436 0.26824 0.27575 0.33142 0.33292 Eigenvalues --- 0.33554 0.33619 0.33817 0.33850 0.51124 Eigenvalues --- 0.51811 0.59089 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.43621 0.41993 0.21303 -0.20486 -0.19911 A24 D2 D44 D49 R3 1 -0.19213 0.15848 0.15692 -0.15660 0.15139 RFO step: Lambda0=5.469335949D-05 Lambda=-2.33427904D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.01787828 RMS(Int)= 0.00046766 Iteration 2 RMS(Cart)= 0.00035810 RMS(Int)= 0.00025595 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60546 0.00073 0.00000 0.00350 0.00315 2.60861 R2 2.05806 -0.00002 0.00000 -0.00004 -0.00004 2.05802 R3 2.66466 -0.00014 0.00000 -0.00539 -0.00535 2.65931 R4 5.26072 0.00252 0.00000 0.15152 0.15152 5.41224 R5 2.05477 -0.00008 0.00000 -0.00003 -0.00003 2.05474 R6 2.04590 0.00015 0.00000 0.00193 0.00178 2.04768 R7 4.27146 0.00097 0.00000 0.01000 0.01000 4.28147 R8 4.55657 0.00181 0.00000 0.11645 0.11633 4.67290 R9 4.55916 0.00103 0.00000 0.04521 0.04543 4.60459 R10 2.60445 0.00084 0.00000 0.00400 0.00362 2.60807 R11 2.05810 -0.00002 0.00000 0.00000 0.00000 2.05810 R12 5.28965 0.00244 0.00000 0.14433 0.14438 5.43403 R13 2.05461 -0.00006 0.00000 0.00003 0.00003 2.05464 R14 2.04554 0.00020 0.00000 0.00218 0.00202 2.04755 R15 4.29998 0.00085 0.00000 0.00436 0.00439 4.30437 R16 4.56300 0.00174 0.00000 0.11723 0.11704 4.68004 R17 4.56349 0.00102 0.00000 0.04502 0.04526 4.60875 R18 2.61018 0.00026 0.00000 0.00486 0.00481 2.61500 R19 2.05292 0.00003 0.00000 -0.00006 -0.00006 2.05286 R20 2.04255 -0.00011 0.00000 0.00255 0.00292 2.04547 R21 2.04279 -0.00015 0.00000 0.00242 0.00276 2.04555 R22 2.05292 0.00003 0.00000 -0.00006 -0.00006 2.05287 A1 2.07276 0.00005 0.00000 -0.00126 -0.00142 2.07134 A2 2.13098 -0.00003 0.00000 -0.00249 -0.00258 2.12840 A3 2.05936 -0.00007 0.00000 0.00053 0.00063 2.06000 A4 1.72436 0.00006 0.00000 -0.00419 -0.00395 1.72041 A5 1.76222 -0.00011 0.00000 -0.00483 -0.00497 1.75725 A6 2.10013 -0.00007 0.00000 -0.00299 -0.00300 2.09713 A7 2.11148 0.00010 0.00000 -0.00238 -0.00271 2.10877 A8 1.75294 0.00014 0.00000 0.01004 0.01002 1.76296 A9 2.00107 -0.00006 0.00000 -0.00274 -0.00263 1.99845 A10 1.82558 -0.00011 0.00000 -0.00804 -0.00821 1.81738 A11 1.55664 -0.00004 0.00000 -0.01018 -0.00989 1.54675 A12 1.93247 -0.00017 0.00000 0.00752 0.00724 1.93971 A13 2.13211 -0.00006 0.00000 -0.00249 -0.00254 2.12958 A14 2.05888 -0.00005 0.00000 0.00048 0.00056 2.05944 A15 1.76326 -0.00009 0.00000 -0.00566 -0.00580 1.75746 A16 2.07266 0.00006 0.00000 -0.00127 -0.00147 2.07119 A17 1.73318 0.00004 0.00000 -0.00641 -0.00616 1.72703 A18 2.10069 -0.00005 0.00000 -0.00307 -0.00310 2.09760 A19 2.11270 0.00006 0.00000 -0.00246 -0.00281 2.10989 A20 1.75226 0.00015 0.00000 0.00942 0.00938 1.76164 A21 2.00220 -0.00004 0.00000 -0.00273 -0.00259 1.99961 A22 1.82950 -0.00014 0.00000 -0.00889 -0.00903 1.82047 A23 1.55245 -0.00005 0.00000 -0.00882 -0.00854 1.54390 A24 1.91809 -0.00010 0.00000 0.01072 0.01043 1.92852 A25 1.90445 -0.00003 0.00000 -0.00193 -0.00200 1.90245 A26 1.64123 -0.00027 0.00000 -0.02013 -0.02042 1.62081 A27 1.72661 0.00003 0.00000 -0.00096 -0.00101 1.72561 A28 1.36782 -0.00029 0.00000 -0.02222 -0.02231 1.34551 A29 1.91902 0.00046 0.00000 0.05393 0.05403 1.97305 A30 2.10474 0.00001 0.00000 -0.00560 -0.00562 2.09911 A31 2.10252 -0.00013 0.00000 -0.00304 -0.00401 2.09851 A32 2.01910 0.00004 0.00000 -0.00363 -0.00338 2.01573 A33 1.90883 -0.00006 0.00000 -0.00346 -0.00354 1.90529 A34 1.63694 -0.00025 0.00000 -0.01805 -0.01832 1.61862 A35 1.71921 0.00003 0.00000 0.00073 0.00067 1.71987 A36 1.93221 0.00043 0.00000 0.05050 0.05058 1.98279 A37 1.37268 -0.00029 0.00000 -0.02259 -0.02266 1.35002 A38 2.10035 -0.00010 0.00000 -0.00313 -0.00398 2.09637 A39 2.10398 0.00001 0.00000 -0.00527 -0.00528 2.09870 A40 2.01842 0.00001 0.00000 -0.00346 -0.00325 2.01518 A41 1.43911 -0.00034 0.00000 -0.05509 -0.05492 1.38419 A42 1.44097 -0.00035 0.00000 -0.05547 -0.05526 1.38571 D1 0.10220 0.00014 0.00000 0.00910 0.00908 0.11128 D2 2.82823 0.00004 0.00000 -0.01433 -0.01424 2.81399 D3 -1.88522 0.00021 0.00000 0.01326 0.01349 -1.87173 D4 3.02544 -0.00013 0.00000 -0.00809 -0.00817 3.01727 D5 -0.53171 -0.00023 0.00000 -0.03152 -0.03150 -0.56321 D6 1.03803 -0.00006 0.00000 -0.00393 -0.00377 1.03426 D7 0.00232 0.00001 0.00000 -0.00038 -0.00038 0.00194 D8 -2.92542 0.00025 0.00000 0.01749 0.01760 -2.90781 D9 -1.06044 0.00022 0.00000 0.00657 0.00695 -1.05349 D10 2.92717 -0.00024 0.00000 -0.01765 -0.01777 2.90940 D11 -0.00057 0.00000 0.00000 0.00022 0.00021 -0.00036 D12 1.86440 -0.00003 0.00000 -0.01071 -0.01044 1.85396 D13 1.07314 -0.00023 0.00000 -0.00992 -0.01029 1.06285 D14 -1.85460 0.00002 0.00000 0.00795 0.00770 -1.84690 D15 0.01037 -0.00001 0.00000 -0.00297 -0.00295 0.00742 D16 3.10730 -0.00007 0.00000 -0.00568 -0.00556 3.10174 D17 -1.06550 -0.00016 0.00000 -0.00788 -0.00758 -1.07308 D18 -0.89412 0.00002 0.00000 0.00511 0.00500 -0.88911 D19 -3.06320 0.00014 0.00000 0.02054 0.02030 -3.04290 D20 -3.08187 0.00008 0.00000 0.00721 0.00725 -3.07462 D21 1.03223 0.00020 0.00000 0.02264 0.02254 1.05478 D22 -3.02246 0.00011 0.00000 0.00799 0.00808 -3.01438 D23 0.52615 0.00023 0.00000 0.03237 0.03234 0.55850 D24 -1.03040 0.00002 0.00000 0.00230 0.00214 -1.02825 D25 -0.09634 -0.00015 0.00000 -0.00981 -0.00979 -0.10612 D26 -2.83091 -0.00003 0.00000 0.01457 0.01448 -2.81643 D27 1.89572 -0.00024 0.00000 -0.01550 -0.01572 1.88000 D28 1.04175 0.00017 0.00000 0.01443 0.01409 1.05585 D29 -3.12840 0.00010 0.00000 0.01110 0.01097 -3.11744 D30 0.86652 0.00000 0.00000 0.00208 0.00224 0.86876 D31 3.03705 -0.00012 0.00000 -0.01416 -0.01389 3.02316 D32 3.05620 -0.00005 0.00000 -0.00072 -0.00072 3.05548 D33 -1.05645 -0.00017 0.00000 -0.01696 -0.01685 -1.07330 D34 0.01498 -0.00002 0.00000 -0.00415 -0.00416 0.01081 D35 0.45131 -0.00006 0.00000 -0.00647 -0.00661 0.44470 D36 -1.64514 -0.00059 0.00000 -0.06941 -0.06958 -1.71472 D37 1.87877 -0.00037 0.00000 -0.03267 -0.03285 1.84592 D38 -0.42545 0.00002 0.00000 -0.00073 -0.00060 -0.42605 D39 0.01088 -0.00002 0.00000 -0.00305 -0.00304 0.00784 D40 -2.08556 -0.00055 0.00000 -0.06599 -0.06602 -2.15158 D41 1.43834 -0.00034 0.00000 -0.02925 -0.02928 1.40906 D42 -1.85157 0.00034 0.00000 0.02609 0.02626 -1.82531 D43 -1.41523 0.00029 0.00000 0.02377 0.02381 -1.39142 D44 2.77150 -0.00023 0.00000 -0.03916 -0.03916 2.73234 D45 0.01222 -0.00002 0.00000 -0.00243 -0.00243 0.00980 D46 1.66105 0.00056 0.00000 0.06540 0.06556 1.72661 D47 2.09738 0.00052 0.00000 0.06308 0.06312 2.16050 D48 0.00094 0.00000 0.00000 0.00015 0.00014 0.00108 D49 -2.75834 0.00021 0.00000 0.03688 0.03688 -2.72147 D50 0.56998 0.00001 0.00000 0.00039 0.00143 0.57142 D51 -1.41788 -0.00032 0.00000 -0.03969 -0.03925 -1.45713 D52 2.07737 -0.00010 0.00000 -0.00181 -0.00129 2.07608 D53 -0.55643 -0.00003 0.00000 -0.00394 -0.00491 -0.56134 D54 1.43071 0.00030 0.00000 0.03569 0.03527 1.46598 D55 -2.07529 0.00010 0.00000 0.00029 -0.00020 -2.07549 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.113869 0.001800 NO RMS Displacement 0.017907 0.001200 NO Predicted change in Energy=-1.194844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839186 0.703202 0.235546 2 6 0 -1.104816 -0.457345 0.096310 3 1 0 -1.329857 1.659917 0.129139 4 1 0 -0.023933 -0.410115 -0.011987 5 1 0 -1.477209 -1.399527 0.480731 6 6 0 -3.246420 0.699061 0.230627 7 6 0 -3.974184 -0.464969 0.088670 8 1 0 -3.760107 1.653121 0.120951 9 1 0 -5.054176 -0.423424 -0.029836 10 1 0 -3.599021 -1.405918 0.473219 11 6 0 -3.214931 -1.206124 -1.926892 12 6 0 -1.831246 -1.189685 -1.920907 13 1 0 -3.751750 -2.146947 -1.844533 14 1 0 -3.767749 -0.392290 -2.378214 15 1 0 -1.296035 -0.361389 -2.367210 16 1 0 -1.273297 -2.118517 -1.842950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380419 0.000000 3 H 1.089055 2.129441 0.000000 4 H 2.143803 1.087321 2.451609 0.000000 5 H 2.147700 1.083588 3.083104 1.825847 0.000000 6 C 1.407249 2.437577 2.146336 3.416658 2.756217 7 C 2.438117 2.869388 3.392528 3.951913 2.694809 8 H 2.146023 3.391938 2.430274 4.270083 3.828802 9 H 3.416998 3.951520 4.270380 5.030292 3.742747 10 H 2.757154 2.694978 3.829731 3.742766 2.121835 11 C 3.195988 3.017715 3.999370 3.805649 2.975522 12 C 2.869386 2.265654 3.546028 2.741912 2.436645 13 H 4.013475 3.691597 4.924750 4.502381 3.337518 14 H 3.428002 3.635754 4.054835 4.428939 3.799298 15 H 2.864036 2.472793 3.212254 2.677255 3.036663 16 H 3.549997 2.559025 4.262499 2.798567 2.440906 6 7 8 9 10 6 C 0.000000 7 C 1.380130 0.000000 8 H 1.089098 2.129126 0.000000 9 H 2.143781 1.087269 2.451406 0.000000 10 H 2.148049 1.083517 3.083466 1.826427 0.000000 11 C 2.878473 2.277776 3.558955 2.755769 2.438847 12 C 3.193615 3.025855 3.996403 3.814523 2.983894 13 H 3.558287 2.572119 4.278284 2.821342 2.438119 14 H 2.875566 2.476573 3.229487 2.677824 3.030937 15 H 3.417208 3.635183 4.039907 4.426149 3.803002 16 H 4.016427 3.709470 4.926093 4.522805 3.358784 11 12 13 14 15 11 C 0.000000 12 C 1.383796 0.000000 13 H 1.086327 2.147213 0.000000 14 H 1.082416 2.143598 1.834092 0.000000 15 H 2.142340 1.082456 3.080901 2.471932 0.000000 16 H 2.146963 1.086330 2.478617 3.080366 1.833812 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 -1.296890 0.717505 -0.295714 2 6 0 -0.431758 1.436157 0.504687 3 1 0 -1.822492 1.237156 -1.095556 4 1 0 -0.361526 2.516248 0.401069 5 1 0 -0.126076 1.056721 1.472545 6 6 0 -1.313521 -0.689643 -0.298590 7 6 0 -0.468026 -1.432997 0.499732 8 1 0 -1.851678 -1.192937 -1.100597 9 1 0 -0.421732 -2.513670 0.389474 10 1 0 -0.150985 -1.064963 1.468260 11 6 0 1.564043 -0.705455 -0.228033 12 6 0 1.571563 0.678308 -0.233933 13 1 0 2.097381 -1.252670 0.544116 14 1 0 1.376971 -1.253409 -1.142568 15 1 0 1.389175 1.218466 -1.154084 16 1 0 2.118497 1.225807 0.528445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3313673 3.4988023 2.2801308 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5476651355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543359075 A.U. after 12 cycles Convg = 0.3120D-08 -V/T = 2.0101 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 0.000157861 0.001255794 0.001623371 2 6 0.001305379 -0.000764238 0.000678160 3 1 -0.000093083 0.000074865 -0.000019560 4 1 0.000003140 0.000123556 0.000142721 5 1 -0.000083109 -0.000419205 -0.000117480 6 6 -0.000234792 0.001293112 0.001539932 7 6 -0.001136779 -0.000813447 0.000473952 8 1 0.000066266 0.000056780 -0.000023338 9 1 -0.000002335 0.000085930 0.000154307 10 1 0.000075437 -0.000388455 -0.000070515 11 6 -0.000103980 0.000508661 -0.000132724 12 6 -0.000031233 0.000492365 -0.000281707 13 1 -0.000098604 0.000047854 0.000514863 14 1 -0.000088918 -0.000774739 -0.002491489 15 1 0.000185580 -0.000818548 -0.002601383 16 1 0.000079171 0.000039715 0.000610891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601383 RMS 0.000780832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001321353 RMS 0.000298209 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01371 0.00116 0.00413 0.00630 0.00918 Eigenvalues --- 0.01073 0.01282 0.01439 0.01502 0.01569 Eigenvalues --- 0.01931 0.02058 0.02165 0.02958 0.03185 Eigenvalues --- 0.03544 0.03832 0.03921 0.04121 0.04669 Eigenvalues --- 0.06375 0.06532 0.06715 0.07448 0.07915 Eigenvalues --- 0.09359 0.09838 0.10941 0.17865 0.23011 Eigenvalues --- 0.25260 0.26484 0.27326 0.33140 0.33290 Eigenvalues --- 0.33552 0.33619 0.33814 0.33848 0.50972 Eigenvalues --- 0.51627 0.59058 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.44017 0.42307 0.20939 -0.20226 -0.19514 A24 R16 R8 D2 D49 1 -0.18896 0.16432 0.15948 0.15733 -0.15131 RFO step: Lambda0=4.859920516D-05 Lambda=-8.18536770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01889584 RMS(Int)= 0.00058001 Iteration 2 RMS(Cart)= 0.00045719 RMS(Int)= 0.00029288 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 0.00108 0.00000 0.00575 0.00547 2.61408 R2 2.05802 0.00002 0.00000 -0.00001 -0.00001 2.05801 R3 2.65931 0.00099 0.00000 -0.00107 -0.00104 2.65828 R4 5.41224 0.00132 0.00000 0.14980 0.14974 5.56198 R5 2.05474 0.00000 0.00000 0.00014 0.00014 2.05488 R6 2.04768 0.00014 0.00000 0.00203 0.00187 2.04955 R7 4.28147 0.00039 0.00000 -0.01433 -0.01433 4.26714 R8 4.67290 0.00076 0.00000 0.09186 0.09169 4.76459 R9 4.60459 0.00005 0.00000 0.00579 0.00612 4.61071 R10 2.60807 0.00106 0.00000 0.00551 0.00506 2.61313 R11 2.05810 0.00002 0.00000 -0.00003 -0.00003 2.05807 R12 5.43403 0.00127 0.00000 0.14067 0.14070 5.57473 R13 2.05464 -0.00001 0.00000 0.00012 0.00012 2.05476 R14 2.04755 0.00013 0.00000 0.00163 0.00140 2.04895 R15 4.30437 0.00030 0.00000 -0.02359 -0.02352 4.28085 R16 4.68004 0.00070 0.00000 0.09655 0.09625 4.77630 R17 4.60875 0.00004 0.00000 0.00825 0.00859 4.61734 R18 2.61500 0.00053 0.00000 0.00669 0.00665 2.62165 R19 2.05286 0.00005 0.00000 -0.00011 -0.00011 2.05275 R20 2.04547 0.00010 0.00000 0.00306 0.00352 2.04899 R21 2.04555 0.00012 0.00000 0.00300 0.00340 2.04894 R22 2.05287 0.00005 0.00000 -0.00002 -0.00002 2.05285 A1 2.07134 0.00003 0.00000 -0.00054 -0.00059 2.07075 A2 2.12840 0.00004 0.00000 -0.00072 -0.00091 2.12749 A3 2.06000 -0.00010 0.00000 -0.00075 -0.00058 2.05941 A4 1.72041 0.00017 0.00000 0.01108 0.01134 1.73175 A5 1.75725 -0.00010 0.00000 -0.00419 -0.00439 1.75286 A6 2.09713 0.00000 0.00000 -0.00307 -0.00313 2.09401 A7 2.10877 -0.00006 0.00000 -0.00450 -0.00487 2.10390 A8 1.76296 -0.00005 0.00000 0.01463 0.01463 1.77759 A9 1.99845 0.00007 0.00000 -0.00325 -0.00317 1.99527 A10 1.81738 0.00018 0.00000 0.00102 0.00081 1.81818 A11 1.54675 0.00015 0.00000 -0.00441 -0.00408 1.54267 A12 1.93971 -0.00024 0.00000 -0.00092 -0.00131 1.93840 A13 2.12958 0.00001 0.00000 -0.00071 -0.00085 2.12873 A14 2.05944 -0.00007 0.00000 -0.00081 -0.00064 2.05880 A15 1.75746 -0.00009 0.00000 -0.00657 -0.00675 1.75071 A16 2.07119 0.00004 0.00000 -0.00092 -0.00105 2.07014 A17 1.72703 0.00016 0.00000 0.00682 0.00713 1.73416 A18 2.09760 -0.00001 0.00000 -0.00362 -0.00371 2.09389 A19 2.10989 -0.00006 0.00000 -0.00484 -0.00532 2.10457 A20 1.76164 -0.00001 0.00000 0.01391 0.01390 1.77554 A21 1.99961 0.00006 0.00000 -0.00368 -0.00359 1.99602 A22 1.82047 0.00015 0.00000 -0.00002 -0.00019 1.82028 A23 1.54390 0.00014 0.00000 -0.00118 -0.00087 1.54303 A24 1.92852 -0.00019 0.00000 0.00562 0.00521 1.93373 A25 1.90245 0.00018 0.00000 0.00192 0.00182 1.90427 A26 1.62081 -0.00030 0.00000 -0.01866 -0.01889 1.60192 A27 1.72561 0.00015 0.00000 0.00153 0.00139 1.72700 A28 1.34551 -0.00029 0.00000 -0.02265 -0.02269 1.32282 A29 1.97305 0.00022 0.00000 0.06007 0.06019 2.03324 A30 2.09911 0.00007 0.00000 -0.00635 -0.00636 2.09275 A31 2.09851 -0.00007 0.00000 -0.00489 -0.00614 2.09237 A32 2.01573 -0.00004 0.00000 -0.00616 -0.00609 2.00963 A33 1.90529 0.00019 0.00000 -0.00003 -0.00020 1.90509 A34 1.61862 -0.00031 0.00000 -0.01538 -0.01554 1.60308 A35 1.71987 0.00017 0.00000 0.00486 0.00469 1.72456 A36 1.98279 0.00021 0.00000 0.05253 0.05250 2.03530 A37 1.35002 -0.00032 0.00000 -0.02404 -0.02402 1.32600 A38 2.09637 -0.00004 0.00000 -0.00334 -0.00429 2.09208 A39 2.09870 0.00007 0.00000 -0.00618 -0.00617 2.09252 A40 2.01518 -0.00006 0.00000 -0.00612 -0.00610 2.00908 A41 1.38419 -0.00015 0.00000 -0.05998 -0.05984 1.32436 A42 1.38571 -0.00016 0.00000 -0.05936 -0.05915 1.32657 D1 0.11128 0.00009 0.00000 0.00641 0.00640 0.11767 D2 2.81399 0.00016 0.00000 -0.02295 -0.02279 2.79119 D3 -1.87173 -0.00010 0.00000 -0.00395 -0.00369 -1.87542 D4 3.01727 -0.00006 0.00000 -0.00366 -0.00376 3.01351 D5 -0.56321 0.00001 0.00000 -0.03302 -0.03295 -0.59616 D6 1.03426 -0.00025 0.00000 -0.01402 -0.01385 1.02041 D7 0.00194 0.00000 0.00000 -0.00123 -0.00124 0.00070 D8 -2.90781 0.00013 0.00000 0.01104 0.01116 -2.89666 D9 -1.05349 0.00023 0.00000 0.01485 0.01528 -1.03821 D10 2.90940 -0.00013 0.00000 -0.01121 -0.01134 2.89806 D11 -0.00036 0.00000 0.00000 0.00106 0.00106 0.00070 D12 1.85396 0.00010 0.00000 0.00487 0.00518 1.85914 D13 1.06285 -0.00023 0.00000 -0.02154 -0.02190 1.04095 D14 -1.84690 -0.00011 0.00000 -0.00927 -0.00951 -1.85641 D15 0.00742 0.00000 0.00000 -0.00546 -0.00539 0.00203 D16 3.10174 0.00003 0.00000 -0.00510 -0.00506 3.09668 D17 -1.07308 -0.00005 0.00000 -0.00367 -0.00345 -1.07653 D18 -0.88911 0.00012 0.00000 0.01503 0.01496 -0.87416 D19 -3.04290 0.00013 0.00000 0.02871 0.02861 -3.01429 D20 -3.07462 0.00007 0.00000 0.01150 0.01149 -3.06314 D21 1.05478 0.00008 0.00000 0.02518 0.02514 1.07992 D22 -3.01438 0.00003 0.00000 0.00328 0.00340 -3.01098 D23 0.55850 0.00002 0.00000 0.03686 0.03680 0.59530 D24 -1.02825 0.00021 0.00000 0.01159 0.01145 -1.01680 D25 -0.10612 -0.00011 0.00000 -0.00905 -0.00902 -0.11515 D26 -2.81643 -0.00012 0.00000 0.02452 0.02438 -2.79205 D27 1.88000 0.00007 0.00000 -0.00074 -0.00097 1.87903 D28 1.05585 0.00008 0.00000 0.01687 0.01656 1.07241 D29 -3.11744 0.00002 0.00000 0.01621 0.01610 -3.10134 D30 0.86876 -0.00009 0.00000 -0.00167 -0.00150 0.86726 D31 3.02316 -0.00009 0.00000 -0.01640 -0.01624 3.00693 D32 3.05548 -0.00004 0.00000 0.00053 0.00060 3.05608 D33 -1.07330 -0.00004 0.00000 -0.01419 -0.01413 -1.08744 D34 0.01081 0.00000 0.00000 -0.00738 -0.00742 0.00339 D35 0.44470 0.00004 0.00000 -0.00467 -0.00487 0.43983 D36 -1.71472 -0.00034 0.00000 -0.07431 -0.07453 -1.78925 D37 1.84592 -0.00023 0.00000 -0.03010 -0.03032 1.81560 D38 -0.42605 -0.00003 0.00000 -0.00755 -0.00742 -0.43347 D39 0.00784 0.00000 0.00000 -0.00485 -0.00487 0.00297 D40 -2.15158 -0.00037 0.00000 -0.07449 -0.07453 -2.22611 D41 1.40906 -0.00026 0.00000 -0.03028 -0.03032 1.37874 D42 -1.82531 0.00021 0.00000 0.01820 0.01838 -1.80693 D43 -1.39142 0.00025 0.00000 0.02090 0.02093 -1.37049 D44 2.73234 -0.00013 0.00000 -0.04873 -0.04873 2.68362 D45 0.00980 -0.00002 0.00000 -0.00453 -0.00452 0.00528 D46 1.72661 0.00034 0.00000 0.06839 0.06854 1.79515 D47 2.16050 0.00037 0.00000 0.07109 0.07109 2.23159 D48 0.00108 0.00000 0.00000 0.00145 0.00143 0.00251 D49 -2.72147 0.00011 0.00000 0.04566 0.04564 -2.67582 D50 0.57142 0.00015 0.00000 0.00677 0.00809 0.57950 D51 -1.45713 -0.00019 0.00000 -0.04324 -0.04275 -1.49988 D52 2.07608 -0.00010 0.00000 0.00472 0.00518 2.08127 D53 -0.56134 -0.00020 0.00000 -0.01372 -0.01488 -0.57623 D54 1.46598 0.00019 0.00000 0.03567 0.03529 1.50127 D55 -2.07549 0.00011 0.00000 -0.00657 -0.00695 -2.08244 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.109927 0.001800 NO RMS Displacement 0.018922 0.001200 NO Predicted change in Energy=-4.309147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840196 0.704916 0.253211 2 6 0 -1.103430 -0.454354 0.089444 3 1 0 -1.333092 1.663834 0.156495 4 1 0 -0.023085 -0.400373 -0.021762 5 1 0 -1.465309 -1.397740 0.483619 6 6 0 -3.246874 0.698451 0.248871 7 6 0 -3.973119 -0.466345 0.081596 8 1 0 -3.761594 1.652939 0.148299 9 1 0 -5.052839 -0.420761 -0.038462 10 1 0 -3.606413 -1.406752 0.477548 11 6 0 -3.217490 -1.196022 -1.925469 12 6 0 -1.830225 -1.185699 -1.919482 13 1 0 -3.752545 -2.135849 -1.823387 14 1 0 -3.761393 -0.409384 -2.436385 15 1 0 -1.294005 -0.389637 -2.423821 16 1 0 -1.282308 -2.118175 -1.817651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383312 0.000000 3 H 1.089051 2.131657 0.000000 4 H 2.144567 1.087394 2.451295 0.000000 5 H 2.148206 1.084577 3.081838 1.824872 0.000000 6 C 1.406700 2.439002 2.145474 3.416647 2.760996 7 C 2.439398 2.869725 3.393083 3.951936 2.705223 8 H 2.145116 3.392637 2.428540 4.268661 3.833016 9 H 3.416620 3.951623 4.268496 5.029823 3.754654 10 H 2.762063 2.706032 3.834000 3.755309 2.141132 11 C 3.202679 3.013171 4.008030 3.802813 2.985722 12 C 2.880125 2.258071 3.560430 2.735660 2.439881 13 H 4.004907 3.674801 4.920495 4.490724 3.331446 14 H 3.488063 3.666961 4.113138 4.450329 3.843862 15 H 2.943275 2.521311 3.297923 2.717579 3.082016 16 H 3.545356 2.537185 4.266547 2.785983 2.418338 6 7 8 9 10 6 C 0.000000 7 C 1.382810 0.000000 8 H 1.089082 2.130859 0.000000 9 H 2.143993 1.087330 2.449985 0.000000 10 H 2.147892 1.084258 3.081265 1.824991 0.000000 11 C 2.884033 2.265328 3.565549 2.744145 2.443391 12 C 3.202917 3.018903 4.007964 3.809016 2.991565 13 H 3.547283 2.542608 4.271129 2.796113 2.418106 14 H 2.950022 2.527508 3.306625 2.723599 3.083790 15 H 3.484382 3.668875 4.108152 4.451937 3.847037 16 H 4.007919 3.684581 4.922715 4.501514 3.342981 11 12 13 14 15 11 C 0.000000 12 C 1.387316 0.000000 13 H 1.086269 2.146470 0.000000 14 H 1.084280 2.144589 1.832082 0.000000 15 H 2.144390 1.084253 3.074768 2.467500 0.000000 16 H 2.146374 1.086321 2.470307 3.073867 1.831781 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 -1.308557 0.713322 -0.293192 2 6 0 -0.431642 1.436380 0.495326 3 1 0 -1.839985 1.229518 -1.091413 4 1 0 -0.365738 2.516160 0.385068 5 1 0 -0.136900 1.068297 1.472029 6 6 0 -1.320459 -0.693327 -0.294031 7 6 0 -0.457461 -1.433228 0.493334 8 1 0 -1.860163 -1.198937 -1.093517 9 1 0 -0.409130 -2.513473 0.379211 10 1 0 -0.155956 -1.072750 1.470455 11 6 0 1.562767 -0.703794 -0.226608 12 6 0 1.570670 0.683499 -0.227724 13 1 0 2.077484 -1.247690 0.560300 14 1 0 1.445499 -1.244121 -1.159324 15 1 0 1.457195 1.223351 -1.161153 16 1 0 2.095795 1.222545 0.555709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3368306 3.4875648 2.2725110 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3059531517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543846436 A.U. after 12 cycles Convg = 0.7536D-08 -V/T = 2.0103 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 -0.001751254 0.001320036 0.000535242 2 6 0.000597801 -0.001607865 -0.001106096 3 1 -0.000116307 0.000106465 0.000101918 4 1 0.000017099 0.000107056 0.000145314 5 1 -0.000171570 -0.000138860 -0.000663036 6 6 0.001858149 0.001736230 0.000409655 7 6 -0.000647490 -0.001679064 -0.001346026 8 1 0.000107686 0.000126082 0.000124857 9 1 -0.000044552 0.000060707 0.000140174 10 1 0.000259129 -0.000334955 -0.000643876 11 6 -0.001460650 0.000479966 0.001076655 12 6 0.001403243 0.000549024 0.001131692 13 1 -0.000112088 -0.000035669 0.000266413 14 1 -0.000061779 -0.000311074 -0.000171175 15 1 0.000019004 -0.000374952 -0.000402455 16 1 0.000103577 -0.000003127 0.000400744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858149 RMS 0.000789637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001655580 RMS 0.000297255 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01521 0.00117 0.00412 0.00611 0.00917 Eigenvalues --- 0.01084 0.01278 0.01434 0.01500 0.01566 Eigenvalues --- 0.01928 0.02048 0.02158 0.02969 0.03124 Eigenvalues --- 0.03509 0.03799 0.03895 0.04112 0.04599 Eigenvalues --- 0.06285 0.06497 0.06641 0.07410 0.07878 Eigenvalues --- 0.09271 0.09749 0.10892 0.17821 0.22745 Eigenvalues --- 0.25060 0.26109 0.27076 0.33139 0.33289 Eigenvalues --- 0.33551 0.33618 0.33811 0.33846 0.50749 Eigenvalues --- 0.51362 0.59013 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 -0.43430 -0.42258 -0.21112 0.19882 0.18806 A24 D44 A36 D49 D40 1 0.17797 -0.16393 0.16123 0.16100 -0.15993 RFO step: Lambda0=8.424077437D-05 Lambda=-1.15482619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01059831 RMS(Int)= 0.00007391 Iteration 2 RMS(Cart)= 0.00006285 RMS(Int)= 0.00003492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61408 0.00143 0.00000 -0.00029 -0.00027 2.61381 R2 2.05801 0.00003 0.00000 0.00037 0.00037 2.05838 R3 2.65828 -0.00099 0.00000 0.00415 0.00412 2.66239 R4 5.56198 0.00044 0.00000 0.04137 0.04133 5.60332 R5 2.05488 0.00001 0.00000 0.00027 0.00027 2.05514 R6 2.04955 0.00002 0.00000 -0.00086 -0.00077 2.04878 R7 4.26714 -0.00060 0.00000 0.03135 0.03134 4.29848 R8 4.76459 -0.00027 0.00000 0.02279 0.02287 4.78745 R9 4.61071 -0.00060 0.00000 -0.01697 -0.01704 4.59367 R10 2.61313 0.00166 0.00000 0.00106 0.00106 2.61419 R11 2.05807 0.00005 0.00000 0.00036 0.00036 2.05843 R12 5.57473 0.00047 0.00000 0.03673 0.03671 5.61145 R13 2.05476 0.00003 0.00000 0.00035 0.00035 2.05510 R14 2.04895 0.00018 0.00000 -0.00025 -0.00017 2.04878 R15 4.28085 -0.00069 0.00000 0.02934 0.02935 4.31020 R16 4.77630 -0.00038 0.00000 0.02037 0.02044 4.79674 R17 4.61734 -0.00062 0.00000 -0.01803 -0.01810 4.59924 R18 2.62165 0.00110 0.00000 -0.00208 -0.00204 2.61961 R19 2.05275 0.00011 0.00000 0.00069 0.00069 2.05344 R20 2.04899 0.00003 0.00000 0.00145 0.00143 2.05042 R21 2.04894 0.00001 0.00000 0.00147 0.00145 2.05039 R22 2.05285 0.00009 0.00000 0.00054 0.00054 2.05339 A1 2.07075 0.00013 0.00000 -0.00178 -0.00178 2.06897 A2 2.12749 0.00002 0.00000 0.00729 0.00727 2.13477 A3 2.05941 -0.00015 0.00000 -0.00379 -0.00380 2.05561 A4 1.73175 0.00014 0.00000 0.01312 0.01313 1.74489 A5 1.75286 0.00015 0.00000 0.00076 0.00076 1.75362 A6 2.09401 -0.00009 0.00000 -0.00216 -0.00220 2.09181 A7 2.10390 -0.00003 0.00000 0.00107 0.00107 2.10497 A8 1.77759 0.00000 0.00000 0.00139 0.00135 1.77893 A9 1.99527 0.00010 0.00000 0.00549 0.00548 2.00075 A10 1.81818 0.00009 0.00000 0.01180 0.01178 1.82997 A11 1.54267 0.00006 0.00000 0.00706 0.00712 1.54980 A12 1.93840 0.00000 0.00000 -0.02691 -0.02690 1.91150 A13 2.12873 -0.00006 0.00000 0.00644 0.00642 2.13514 A14 2.05880 -0.00010 0.00000 -0.00341 -0.00343 2.05537 A15 1.75071 0.00016 0.00000 0.00026 0.00026 1.75096 A16 2.07014 0.00017 0.00000 -0.00126 -0.00125 2.06889 A17 1.73416 0.00016 0.00000 0.01305 0.01306 1.74722 A18 2.09389 -0.00005 0.00000 -0.00216 -0.00221 2.09168 A19 2.10457 -0.00005 0.00000 0.00158 0.00158 2.10614 A20 1.77554 0.00002 0.00000 0.00176 0.00173 1.77727 A21 1.99602 0.00009 0.00000 0.00451 0.00451 2.00053 A22 1.82028 0.00006 0.00000 0.01211 0.01211 1.83239 A23 1.54303 0.00004 0.00000 0.00874 0.00879 1.55182 A24 1.93373 0.00001 0.00000 -0.02605 -0.02603 1.90770 A25 1.90427 -0.00003 0.00000 0.00125 0.00122 1.90549 A26 1.60192 -0.00015 0.00000 -0.00879 -0.00880 1.59312 A27 1.72700 -0.00010 0.00000 0.00266 0.00272 1.72972 A28 1.32282 -0.00016 0.00000 -0.01221 -0.01220 1.31062 A29 2.03324 0.00024 0.00000 -0.00394 -0.00404 2.02920 A30 2.09275 0.00009 0.00000 -0.00087 -0.00091 2.09184 A31 2.09237 -0.00008 0.00000 0.00747 0.00748 2.09984 A32 2.00963 0.00001 0.00000 -0.00199 -0.00203 2.00761 A33 1.90509 0.00000 0.00000 0.00302 0.00297 1.90806 A34 1.60308 -0.00017 0.00000 -0.00962 -0.00961 1.59346 A35 1.72456 -0.00006 0.00000 0.00605 0.00610 1.73067 A36 2.03530 0.00022 0.00000 -0.00417 -0.00430 2.03100 A37 1.32600 -0.00017 0.00000 -0.01431 -0.01430 1.31170 A38 2.09208 -0.00006 0.00000 0.00625 0.00625 2.09833 A39 2.09252 0.00008 0.00000 -0.00077 -0.00079 2.09173 A40 2.00908 0.00000 0.00000 -0.00140 -0.00144 2.00764 A41 1.32436 0.00002 0.00000 -0.00210 -0.00211 1.32224 A42 1.32657 -0.00001 0.00000 -0.00415 -0.00416 1.32240 D1 0.11767 0.00009 0.00000 -0.00176 -0.00178 0.11590 D2 2.79119 0.00008 0.00000 0.01043 0.01041 2.80160 D3 -1.87542 0.00003 0.00000 -0.01649 -0.01646 -1.89188 D4 3.01351 0.00008 0.00000 0.00583 0.00579 3.01930 D5 -0.59616 0.00006 0.00000 0.01802 0.01798 -0.57818 D6 1.02041 0.00001 0.00000 -0.00891 -0.00889 1.01152 D7 0.00070 0.00000 0.00000 -0.00102 -0.00101 -0.00031 D8 -2.89666 -0.00004 0.00000 -0.00911 -0.00908 -2.90574 D9 -1.03821 0.00021 0.00000 0.00531 0.00533 -1.03288 D10 2.89806 0.00002 0.00000 0.00678 0.00676 2.90482 D11 0.00070 -0.00002 0.00000 -0.00132 -0.00131 -0.00061 D12 1.85914 0.00023 0.00000 0.01311 0.01310 1.87225 D13 1.04095 -0.00018 0.00000 -0.00792 -0.00793 1.03302 D14 -1.85641 -0.00022 0.00000 -0.01601 -0.01600 -1.87241 D15 0.00203 0.00003 0.00000 -0.00159 -0.00158 0.00045 D16 3.09668 -0.00007 0.00000 0.00772 0.00770 3.10438 D17 -1.07653 -0.00014 0.00000 0.00803 0.00804 -1.06848 D18 -0.87416 -0.00004 0.00000 0.01290 0.01288 -0.86128 D19 -3.01429 -0.00005 0.00000 0.01711 0.01713 -2.99716 D20 -3.06314 0.00002 0.00000 0.00953 0.00950 -3.05364 D21 1.07992 0.00001 0.00000 0.01374 0.01375 1.09367 D22 -3.01098 -0.00010 0.00000 -0.00728 -0.00724 -3.01822 D23 0.59530 -0.00009 0.00000 -0.01812 -0.01807 0.57722 D24 -1.01680 -0.00004 0.00000 0.00812 0.00812 -1.00869 D25 -0.11515 -0.00010 0.00000 0.00059 0.00061 -0.11454 D26 -2.79205 -0.00008 0.00000 -0.01025 -0.01022 -2.80228 D27 1.87903 -0.00004 0.00000 0.01599 0.01597 1.89500 D28 1.07241 0.00007 0.00000 -0.00551 -0.00552 1.06689 D29 -3.10134 0.00006 0.00000 -0.00500 -0.00498 -3.10631 D30 0.86726 0.00002 0.00000 -0.00796 -0.00794 0.85931 D31 3.00693 0.00005 0.00000 -0.01238 -0.01239 2.99453 D32 3.05608 -0.00001 0.00000 -0.00430 -0.00425 3.05183 D33 -1.08744 0.00002 0.00000 -0.00871 -0.00871 -1.09614 D34 0.00339 0.00000 0.00000 -0.00274 -0.00273 0.00066 D35 0.43983 0.00005 0.00000 0.00003 -0.00005 0.43978 D36 -1.78925 -0.00014 0.00000 -0.00358 -0.00363 -1.79288 D37 1.81560 -0.00018 0.00000 -0.01316 -0.01320 1.80240 D38 -0.43347 -0.00008 0.00000 -0.00476 -0.00468 -0.43815 D39 0.00297 -0.00004 0.00000 -0.00199 -0.00199 0.00098 D40 -2.22611 -0.00023 0.00000 -0.00560 -0.00557 -2.23168 D41 1.37874 -0.00026 0.00000 -0.01519 -0.01515 1.36359 D42 -1.80693 0.00016 0.00000 0.00790 0.00794 -1.79899 D43 -1.37049 0.00021 0.00000 0.01066 0.01062 -1.35987 D44 2.68362 0.00001 0.00000 0.00705 0.00704 2.69066 D45 0.00528 -0.00002 0.00000 -0.00253 -0.00253 0.00275 D46 1.79515 0.00010 0.00000 -0.00290 -0.00286 1.79230 D47 2.23159 0.00015 0.00000 -0.00013 -0.00017 2.23142 D48 0.00251 -0.00005 0.00000 -0.00374 -0.00375 -0.00124 D49 -2.67582 -0.00008 0.00000 -0.01333 -0.01332 -2.68915 D50 0.57950 0.00025 0.00000 0.00507 0.00505 0.58455 D51 -1.49988 0.00024 0.00000 -0.00178 -0.00180 -1.50168 D52 2.08127 0.00016 0.00000 -0.01221 -0.01223 2.06904 D53 -0.57623 -0.00022 0.00000 -0.00707 -0.00702 -0.58324 D54 1.50127 -0.00016 0.00000 0.00342 0.00346 1.50473 D55 -2.08244 -0.00011 0.00000 0.01260 0.01263 -2.06980 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.037483 0.001800 NO RMS Displacement 0.010604 0.001200 NO Predicted change in Energy=-1.590811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839164 0.705939 0.258561 2 6 0 -1.093758 -0.447054 0.090839 3 1 0 -1.335896 1.668139 0.172801 4 1 0 -0.013169 -0.382654 -0.013636 5 1 0 -1.455665 -1.397746 0.465841 6 6 0 -3.248020 0.699170 0.254482 7 6 0 -3.981875 -0.460774 0.082135 8 1 0 -3.759795 1.656685 0.166360 9 1 0 -5.062262 -0.406109 -0.029509 10 1 0 -3.613984 -1.408940 0.457713 11 6 0 -3.217236 -1.202529 -1.934654 12 6 0 -1.831046 -1.194014 -1.927209 13 1 0 -3.753017 -2.140924 -1.820088 14 1 0 -3.766943 -0.419651 -2.446737 15 1 0 -1.286948 -0.404366 -2.434834 16 1 0 -1.285140 -2.126123 -1.809400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383168 0.000000 3 H 1.089249 2.130584 0.000000 4 H 2.143218 1.087536 2.447471 0.000000 5 H 2.148378 1.084168 3.082186 1.827868 0.000000 6 C 1.408878 2.445701 2.145179 3.421475 2.766635 7 C 2.446131 2.888163 3.397308 3.970630 2.721559 8 H 2.145051 3.396936 2.423935 4.269485 3.837741 9 H 3.421695 3.970539 4.269571 5.049172 3.773096 10 H 2.768098 2.722382 3.839177 3.773765 2.158364 11 C 3.217378 3.030267 4.027597 3.824728 2.983893 12 C 2.896114 2.274656 3.584290 2.761294 2.430865 13 H 4.011015 3.686800 4.931840 4.510126 3.324997 14 H 3.507410 3.685914 4.138942 4.473496 3.844709 15 H 2.965147 2.533410 3.331281 2.735907 3.070698 16 H 3.550208 2.542992 4.281136 2.807555 2.395064 6 7 8 9 10 6 C 0.000000 7 C 1.383372 0.000000 8 H 1.089272 2.130739 0.000000 9 H 2.143307 1.087515 2.447428 0.000000 10 H 2.149270 1.084169 3.082889 1.827721 0.000000 11 C 2.899952 2.280857 3.589392 2.769112 2.433810 12 C 3.217412 3.033343 4.028596 3.829205 2.985450 13 H 3.553167 2.548280 4.285774 2.816004 2.396561 14 H 2.969449 2.538323 3.337589 2.742449 3.072120 15 H 3.506568 3.687947 4.138733 4.476448 3.845920 16 H 4.011831 3.691026 4.933273 4.515873 3.328313 11 12 13 14 15 11 C 0.000000 12 C 1.386236 0.000000 13 H 1.086633 2.145246 0.000000 14 H 1.085036 2.148777 1.831847 0.000000 15 H 2.147849 1.085022 3.078156 2.480071 0.000000 16 H 2.145160 1.086609 2.467944 3.078569 1.831835 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 -1.315457 0.710972 -0.290561 2 6 0 -0.441361 1.445072 0.490597 3 1 0 -1.858686 1.221945 -1.084458 4 1 0 -0.390048 2.525383 0.376456 5 1 0 -0.126370 1.077675 1.460762 6 6 0 -1.323781 -0.697882 -0.290773 7 6 0 -0.458262 -1.443042 0.489823 8 1 0 -1.873572 -1.201945 -1.084602 9 1 0 -0.419427 -2.523703 0.374275 10 1 0 -0.137150 -1.080662 1.459869 11 6 0 1.575467 -0.699712 -0.226918 12 6 0 1.579833 0.686517 -0.225942 13 1 0 2.080964 -1.242776 0.567012 14 1 0 1.462927 -1.246336 -1.157424 15 1 0 1.471793 1.233719 -1.156625 16 1 0 2.090939 1.225148 0.567383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3163081 3.4580953 2.2493167 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7438947861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543858697 A.U. after 12 cycles Convg = 0.3771D-08 -V/T = 2.0103 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 -0.000649685 -0.000047946 0.000189554 2 6 -0.001011971 0.000550634 0.000758814 3 1 -0.000105946 -0.000019762 -0.000030356 4 1 -0.000185566 -0.000319259 -0.000243898 5 1 0.000048700 -0.000120300 -0.000296895 6 6 0.000526126 -0.000288107 0.000061638 7 6 0.001105348 0.000779957 0.000724901 8 1 0.000086535 -0.000047559 -0.000048160 9 1 0.000178080 -0.000307409 -0.000273113 10 1 0.000028669 -0.000079557 -0.000330217 11 6 0.000259071 -0.000004122 -0.000789611 12 6 -0.000347429 0.000143738 -0.001036359 13 1 0.000021382 0.000219042 0.000451196 14 1 0.000659778 -0.000301429 0.000239917 15 1 -0.000578517 -0.000354443 0.000172046 16 1 -0.000034575 0.000196523 0.000450545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105348 RMS 0.000437787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001525548 RMS 0.000273901 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01489 0.00065 0.00170 0.00413 0.00918 Eigenvalues --- 0.01107 0.01280 0.01431 0.01502 0.01659 Eigenvalues --- 0.01929 0.02154 0.02175 0.02919 0.03122 Eigenvalues --- 0.03507 0.03852 0.03948 0.04114 0.04595 Eigenvalues --- 0.06336 0.06517 0.06661 0.07423 0.07889 Eigenvalues --- 0.09287 0.09801 0.10906 0.17786 0.22815 Eigenvalues --- 0.25129 0.26162 0.27144 0.33139 0.33290 Eigenvalues --- 0.33551 0.33618 0.33812 0.33848 0.50716 Eigenvalues --- 0.51399 0.59086 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 -0.43363 -0.41470 -0.21726 0.20521 0.19534 D44 D49 A24 D2 D26 1 -0.18793 0.18508 0.18291 -0.16962 0.15955 RFO step: Lambda0=4.722323751D-07 Lambda=-3.50755595D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.02810914 RMS(Int)= 0.00075402 Iteration 2 RMS(Cart)= 0.00069299 RMS(Int)= 0.00029813 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00029813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 -0.00056 0.00000 -0.00133 -0.00151 2.61230 R2 2.05838 -0.00006 0.00000 -0.00063 -0.00063 2.05776 R3 2.66239 -0.00153 0.00000 -0.02200 -0.02193 2.64047 R4 5.60332 0.00023 0.00000 0.16904 0.16873 5.77204 R5 2.05514 -0.00018 0.00000 -0.00105 -0.00105 2.05409 R6 2.04878 -0.00006 0.00000 -0.00181 -0.00191 2.04687 R7 4.29848 0.00004 0.00000 -0.00089 -0.00084 4.29763 R8 4.78745 0.00006 0.00000 0.07827 0.07844 4.86589 R9 4.59367 -0.00011 0.00000 -0.02645 -0.02632 4.56735 R10 2.61419 -0.00077 0.00000 -0.00174 -0.00199 2.61221 R11 2.05843 -0.00008 0.00000 -0.00048 -0.00048 2.05794 R12 5.61145 0.00013 0.00000 0.12571 0.12590 5.73735 R13 2.05510 -0.00016 0.00000 -0.00098 -0.00098 2.05413 R14 2.04878 -0.00003 0.00000 -0.00197 -0.00204 2.04674 R15 4.31020 0.00000 0.00000 -0.00727 -0.00705 4.30315 R16 4.79674 0.00002 0.00000 0.10980 0.10914 4.90588 R17 4.59924 -0.00015 0.00000 -0.02574 -0.02544 4.57380 R18 2.61961 -0.00134 0.00000 0.00069 0.00063 2.62023 R19 2.05344 -0.00015 0.00000 -0.00171 -0.00171 2.05173 R20 2.05042 -0.00064 0.00000 -0.00270 -0.00220 2.04823 R21 2.05039 -0.00064 0.00000 -0.00345 -0.00333 2.04707 R22 2.05339 -0.00014 0.00000 -0.00130 -0.00130 2.05210 A1 2.06897 0.00023 0.00000 0.00475 0.00469 2.07365 A2 2.13477 -0.00028 0.00000 -0.01285 -0.01293 2.12184 A3 2.05561 0.00004 0.00000 0.00803 0.00815 2.06376 A4 1.74489 0.00010 0.00000 0.01961 0.01969 1.76457 A5 1.75362 -0.00009 0.00000 0.00402 0.00364 1.75726 A6 2.09181 0.00000 0.00000 0.00504 0.00523 2.09704 A7 2.10497 0.00027 0.00000 0.00055 0.00026 2.10523 A8 1.77893 0.00033 0.00000 0.03020 0.03031 1.80924 A9 2.00075 -0.00021 0.00000 -0.00393 -0.00391 1.99685 A10 1.82997 -0.00042 0.00000 -0.02423 -0.02445 1.80552 A11 1.54980 -0.00019 0.00000 -0.02593 -0.02592 1.52387 A12 1.91150 -0.00020 0.00000 -0.02523 -0.02555 1.88596 A13 2.13514 -0.00026 0.00000 -0.00929 -0.00903 2.12612 A14 2.05537 0.00004 0.00000 0.00498 0.00503 2.06040 A15 1.75096 -0.00008 0.00000 -0.01528 -0.01530 1.73566 A16 2.06889 0.00021 0.00000 0.00370 0.00335 2.07224 A17 1.74722 0.00008 0.00000 0.01175 0.01207 1.75929 A18 2.09168 -0.00001 0.00000 0.00442 0.00428 2.09596 A19 2.10614 0.00024 0.00000 0.00177 0.00175 2.10790 A20 1.77727 0.00037 0.00000 0.01801 0.01773 1.79499 A21 2.00053 -0.00017 0.00000 -0.00183 -0.00169 1.99884 A22 1.83239 -0.00045 0.00000 -0.02039 -0.02026 1.81213 A23 1.55182 -0.00021 0.00000 -0.00419 -0.00410 1.54772 A24 1.90770 -0.00020 0.00000 -0.01919 -0.01972 1.88798 A25 1.90549 -0.00025 0.00000 -0.00448 -0.00460 1.90089 A26 1.59312 -0.00001 0.00000 -0.04958 -0.05012 1.54300 A27 1.72972 -0.00024 0.00000 -0.01812 -0.01831 1.71141 A28 1.31062 -0.00004 0.00000 -0.04477 -0.04474 1.26587 A29 2.02920 0.00018 0.00000 0.06724 0.06748 2.09669 A30 2.09184 -0.00003 0.00000 -0.00329 -0.00365 2.08819 A31 2.09984 -0.00013 0.00000 -0.00976 -0.01038 2.08946 A32 2.00761 0.00022 0.00000 0.00983 0.01072 2.01833 A33 1.90806 -0.00026 0.00000 -0.01286 -0.01318 1.89488 A34 1.59346 -0.00003 0.00000 -0.03655 -0.03699 1.55647 A35 1.73067 -0.00023 0.00000 -0.00192 -0.00209 1.72858 A36 2.03100 0.00017 0.00000 0.04126 0.04132 2.07231 A37 1.31170 -0.00007 0.00000 -0.05180 -0.05179 1.25991 A38 2.09833 -0.00010 0.00000 -0.00644 -0.00668 2.09165 A39 2.09173 -0.00004 0.00000 -0.00105 -0.00126 2.09048 A40 2.00764 0.00021 0.00000 0.01109 0.01149 2.01914 A41 1.32224 0.00010 0.00000 -0.04330 -0.04380 1.27845 A42 1.32240 0.00009 0.00000 -0.04818 -0.04834 1.27406 D1 0.11590 -0.00004 0.00000 -0.00970 -0.00952 0.10638 D2 2.80160 0.00007 0.00000 -0.00650 -0.00647 2.79513 D3 -1.89188 0.00025 0.00000 -0.00388 -0.00376 -1.89564 D4 3.01930 -0.00008 0.00000 -0.00885 -0.00876 3.01054 D5 -0.57818 0.00003 0.00000 -0.00566 -0.00572 -0.58390 D6 1.01152 0.00021 0.00000 -0.00303 -0.00301 1.00851 D7 -0.00031 0.00001 0.00000 -0.00600 -0.00602 -0.00633 D8 -2.90574 0.00002 0.00000 -0.00359 -0.00342 -2.90917 D9 -1.03288 0.00008 0.00000 0.00280 0.00330 -1.02959 D10 2.90482 -0.00001 0.00000 -0.00556 -0.00569 2.89913 D11 -0.00061 0.00000 0.00000 -0.00315 -0.00310 -0.00371 D12 1.87225 0.00006 0.00000 0.00324 0.00362 1.87587 D13 1.03302 -0.00008 0.00000 -0.03411 -0.03443 0.99859 D14 -1.87241 -0.00007 0.00000 -0.03171 -0.03184 -1.90425 D15 0.00045 -0.00001 0.00000 -0.02531 -0.02512 -0.02467 D16 3.10438 -0.00012 0.00000 0.00162 0.00170 3.10609 D17 -1.06848 -0.00008 0.00000 0.01773 0.01818 -1.05030 D18 -0.86128 -0.00025 0.00000 0.02756 0.02789 -0.83338 D19 -2.99716 -0.00013 0.00000 0.04761 0.04716 -2.94999 D20 -3.05364 -0.00022 0.00000 0.01835 0.01888 -3.03476 D21 1.09367 -0.00010 0.00000 0.03840 0.03815 1.13182 D22 -3.01822 0.00007 0.00000 0.01187 0.01207 -3.00616 D23 0.57722 -0.00004 0.00000 0.00130 0.00135 0.57857 D24 -1.00869 -0.00022 0.00000 0.00163 0.00174 -1.00694 D25 -0.11454 0.00004 0.00000 0.00959 0.00966 -0.10488 D26 -2.80228 -0.00008 0.00000 -0.00098 -0.00106 -2.80334 D27 1.89500 -0.00026 0.00000 -0.00064 -0.00066 1.89434 D28 1.06689 0.00011 0.00000 0.03870 0.03838 1.10527 D29 -3.10631 0.00016 0.00000 0.04291 0.04263 -3.06368 D30 0.85931 0.00025 0.00000 0.03333 0.03361 0.89292 D31 2.99453 0.00015 0.00000 0.00754 0.00847 3.00300 D32 3.05183 0.00022 0.00000 0.03778 0.03763 3.08945 D33 -1.09614 0.00012 0.00000 0.01199 0.01249 -1.08365 D34 0.00066 0.00003 0.00000 -0.03560 -0.03555 -0.03489 D35 0.43978 0.00001 0.00000 -0.02975 -0.02993 0.40986 D36 -1.79288 0.00004 0.00000 -0.07878 -0.07894 -1.87182 D37 1.80240 -0.00020 0.00000 -0.09062 -0.09081 1.71159 D38 -0.43815 0.00004 0.00000 -0.03066 -0.03030 -0.46845 D39 0.00098 0.00002 0.00000 -0.02481 -0.02467 -0.02370 D40 -2.23168 0.00006 0.00000 -0.07384 -0.07369 -2.30537 D41 1.36359 -0.00018 0.00000 -0.08568 -0.08556 1.27804 D42 -1.79899 0.00022 0.00000 0.03114 0.03140 -1.76759 D43 -1.35987 0.00020 0.00000 0.03700 0.03703 -1.32284 D44 2.69066 0.00023 0.00000 -0.01204 -0.01199 2.67867 D45 0.00275 -0.00001 0.00000 -0.02388 -0.02386 -0.02111 D46 1.79230 0.00000 0.00000 0.03680 0.03695 1.82924 D47 2.23142 -0.00002 0.00000 0.04266 0.04257 2.27400 D48 -0.00124 0.00001 0.00000 -0.00638 -0.00644 -0.00768 D49 -2.68915 -0.00023 0.00000 -0.01822 -0.01831 -2.70746 D50 0.58455 -0.00033 0.00000 -0.01504 -0.01428 0.57027 D51 -1.50168 -0.00004 0.00000 -0.04370 -0.04321 -1.54489 D52 2.06904 -0.00020 0.00000 -0.03537 -0.03461 2.03443 D53 -0.58324 0.00026 0.00000 -0.01261 -0.01334 -0.59659 D54 1.50473 0.00000 0.00000 0.01806 0.01765 1.52238 D55 -2.06980 0.00017 0.00000 0.02661 0.02613 -2.04367 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.118071 0.001800 NO RMS Displacement 0.028171 0.001200 NO Predicted change in Energy=-1.942483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849121 0.718729 0.272898 2 6 0 -1.111710 -0.434888 0.082265 3 1 0 -1.345683 1.681494 0.199585 4 1 0 -0.032828 -0.379604 -0.038060 5 1 0 -1.472903 -1.387611 0.449799 6 6 0 -3.246287 0.701700 0.276436 7 6 0 -3.961390 -0.465299 0.082655 8 1 0 -3.770246 1.654011 0.209147 9 1 0 -5.041394 -0.429467 -0.035124 10 1 0 -3.579003 -1.414801 0.436642 11 6 0 -3.216357 -1.184756 -1.945304 12 6 0 -1.829980 -1.204570 -1.933599 13 1 0 -3.767956 -2.106445 -1.787086 14 1 0 -3.738030 -0.415826 -2.503324 15 1 0 -1.275492 -0.456665 -2.487348 16 1 0 -1.305537 -2.136952 -1.746920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382371 0.000000 3 H 1.088917 2.132505 0.000000 4 H 2.145216 1.086978 2.455237 0.000000 5 H 2.146976 1.083155 3.081915 1.824254 0.000000 6 C 1.397274 2.426099 2.139673 3.405062 2.745937 7 C 2.428949 2.849842 3.385900 3.931350 2.679182 8 H 2.137648 3.383403 2.424738 4.262042 3.819315 9 H 3.406441 3.931441 4.262573 5.008815 3.726569 10 H 2.751591 2.678311 3.825043 3.724558 2.106316 11 C 3.226920 3.017098 4.039228 3.797460 2.969393 12 C 2.927128 2.274210 3.621379 2.739232 2.416939 13 H 3.988367 3.652974 4.915562 4.471270 3.284454 14 H 3.544377 3.685539 4.174662 4.450546 3.846570 15 H 3.054433 2.574920 3.434569 2.747574 3.087469 16 H 3.539783 2.506095 4.286143 2.761931 2.327036 6 7 8 9 10 6 C 0.000000 7 C 1.382320 0.000000 8 H 1.089017 2.131669 0.000000 9 H 2.144532 1.086998 2.452829 0.000000 10 H 2.148474 1.083088 3.083170 1.825386 0.000000 11 C 2.914745 2.277127 3.606529 2.747728 2.420350 12 C 3.244079 3.025675 4.065401 3.810272 2.953188 13 H 3.523625 2.495337 4.257462 2.739209 2.336459 14 H 3.036074 2.596079 3.412150 2.791228 3.109122 15 H 3.586690 3.717397 4.236725 4.494014 3.843683 16 H 3.989790 3.632537 4.926702 4.449986 3.233897 11 12 13 14 15 11 C 0.000000 12 C 1.386568 0.000000 13 H 1.085727 2.142567 0.000000 14 H 1.083874 2.141812 1.836323 0.000000 15 H 2.142635 1.083262 3.069937 2.462928 0.000000 16 H 2.144124 1.085922 2.462936 3.074320 1.836437 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 -1.323585 0.715259 -0.293425 2 6 0 -0.427757 1.430642 0.479019 3 1 0 -1.868404 1.233720 -1.080897 4 1 0 -0.347426 2.508594 0.364617 5 1 0 -0.113395 1.058494 1.446441 6 6 0 -1.344775 -0.681824 -0.284213 7 6 0 -0.468455 -1.418888 0.490132 8 1 0 -1.909132 -1.190620 -1.064332 9 1 0 -0.422973 -2.499619 0.382811 10 1 0 -0.130102 -1.047753 1.449744 11 6 0 1.569477 -0.713174 -0.240695 12 6 0 1.602096 0.672710 -0.211827 13 1 0 2.021655 -1.277961 0.568844 14 1 0 1.500436 -1.229313 -1.191283 15 1 0 1.565677 1.232190 -1.138710 16 1 0 2.061660 1.183919 0.628823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933434 3.4223112 2.2513372 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0999899902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543455980 A.U. after 12 cycles Convg = 0.6126D-08 -V/T = 2.0101 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 0.007391742 -0.000236924 -0.000417669 2 6 0.003056833 -0.000035600 -0.001041609 3 1 0.000104269 0.000041411 -0.000108826 4 1 0.000317621 0.000170221 0.000622044 5 1 -0.000110184 -0.000264726 0.000263312 6 6 -0.007343071 0.000823417 -0.000550361 7 6 -0.002291647 0.000153142 -0.001786940 8 1 -0.000328500 -0.000037182 -0.000132734 9 1 -0.000278274 0.000051628 0.000634608 10 1 0.000052788 -0.000262916 0.000348442 11 6 0.001628620 -0.001743741 0.000933245 12 6 -0.002036137 -0.000281102 0.002030340 13 1 -0.000675116 0.000072857 -0.001136649 14 1 -0.001150434 0.000706608 0.001067572 15 1 0.001180748 0.000829361 0.000639001 16 1 0.000480742 0.000013547 -0.001363775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391742 RMS 0.001793349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008664596 RMS 0.000950539 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01686 0.00074 0.00394 0.00419 0.00918 Eigenvalues --- 0.01111 0.01280 0.01458 0.01501 0.01660 Eigenvalues --- 0.01927 0.02159 0.02211 0.02950 0.03049 Eigenvalues --- 0.03473 0.03831 0.03954 0.04107 0.04546 Eigenvalues --- 0.06285 0.06589 0.06615 0.07396 0.07865 Eigenvalues --- 0.09213 0.09733 0.10871 0.18371 0.22583 Eigenvalues --- 0.24961 0.25893 0.27035 0.33138 0.33289 Eigenvalues --- 0.33550 0.33618 0.33811 0.33847 0.50437 Eigenvalues --- 0.51218 0.59114 Eigenvectors required to have negative eigenvalues: R7 R15 R16 A12 D5 1 -0.42664 -0.40247 -0.20950 0.20765 -0.20467 D23 R8 A24 D49 D2 1 0.19473 -0.19159 0.18932 0.17930 -0.15858 RFO step: Lambda0=1.154045238D-04 Lambda=-9.22945790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02017426 RMS(Int)= 0.00039532 Iteration 2 RMS(Cart)= 0.00036034 RMS(Int)= 0.00014238 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61230 0.00134 0.00000 0.00174 0.00167 2.61397 R2 2.05776 0.00009 0.00000 0.00024 0.00024 2.05799 R3 2.64047 0.00866 0.00000 0.02077 0.02073 2.66119 R4 5.77204 -0.00111 0.00000 -0.12273 -0.12292 5.64913 R5 2.05409 0.00026 0.00000 0.00063 0.00063 2.05472 R6 2.04687 0.00051 0.00000 0.00181 0.00181 2.04868 R7 4.29763 0.00066 0.00000 -0.01025 -0.01026 4.28738 R8 4.86589 -0.00024 0.00000 -0.05726 -0.05709 4.80880 R9 4.56735 0.00021 0.00000 0.01484 0.01487 4.58222 R10 2.61221 0.00132 0.00000 0.00195 0.00184 2.61404 R11 2.05794 0.00013 0.00000 0.00006 0.00006 2.05800 R12 5.73735 -0.00088 0.00000 -0.09284 -0.09280 5.64455 R13 2.05413 0.00021 0.00000 0.00059 0.00059 2.05472 R14 2.04674 0.00062 0.00000 0.00204 0.00204 2.04878 R15 4.30315 0.00039 0.00000 -0.00889 -0.00875 4.29440 R16 4.90588 -0.00051 0.00000 -0.08434 -0.08460 4.82128 R17 4.57380 0.00012 0.00000 0.01417 0.01427 4.58807 R18 2.62023 0.00171 0.00000 -0.00041 -0.00037 2.61987 R19 2.05173 0.00012 0.00000 0.00089 0.00089 2.05262 R20 2.04823 0.00114 0.00000 0.00048 0.00071 2.04894 R21 2.04707 0.00135 0.00000 0.00168 0.00172 2.04879 R22 2.05210 -0.00002 0.00000 0.00062 0.00062 2.05272 A1 2.07365 -0.00039 0.00000 -0.00183 -0.00185 2.07181 A2 2.12184 0.00034 0.00000 0.00710 0.00706 2.12890 A3 2.06376 0.00000 0.00000 -0.00582 -0.00577 2.05799 A4 1.76457 -0.00007 0.00000 -0.01463 -0.01461 1.74996 A5 1.75726 -0.00042 0.00000 -0.00484 -0.00505 1.75221 A6 2.09704 0.00016 0.00000 -0.00254 -0.00246 2.09457 A7 2.10523 -0.00040 0.00000 0.00003 -0.00006 2.10517 A8 1.80924 -0.00096 0.00000 -0.02072 -0.02066 1.78858 A9 1.99685 0.00033 0.00000 0.00060 0.00058 1.99743 A10 1.80552 0.00108 0.00000 0.01531 0.01521 1.82073 A11 1.52387 0.00067 0.00000 0.01813 0.01818 1.54205 A12 1.88596 0.00003 0.00000 0.02170 0.02156 1.90752 A13 2.12612 0.00000 0.00000 0.00246 0.00257 2.12868 A14 2.06040 0.00035 0.00000 -0.00198 -0.00196 2.05844 A15 1.73566 -0.00037 0.00000 0.01044 0.01041 1.74608 A16 2.07224 -0.00039 0.00000 -0.00056 -0.00071 2.07154 A17 1.75929 -0.00005 0.00000 -0.00981 -0.00967 1.74962 A18 2.09596 0.00012 0.00000 -0.00087 -0.00099 2.09496 A19 2.10790 -0.00030 0.00000 -0.00200 -0.00200 2.10590 A20 1.79499 -0.00064 0.00000 -0.00914 -0.00927 1.78572 A21 1.99884 0.00017 0.00000 -0.00198 -0.00190 1.99694 A22 1.81213 0.00088 0.00000 0.01029 0.01041 1.82253 A23 1.54772 0.00053 0.00000 0.00074 0.00079 1.54850 A24 1.88798 0.00007 0.00000 0.01951 0.01931 1.90728 A25 1.90089 0.00092 0.00000 0.00238 0.00228 1.90317 A26 1.54300 -0.00003 0.00000 0.03743 0.03713 1.58014 A27 1.71141 0.00079 0.00000 0.01170 0.01156 1.72297 A28 1.26587 0.00009 0.00000 0.03420 0.03418 1.30005 A29 2.09669 -0.00068 0.00000 -0.04389 -0.04383 2.05286 A30 2.08819 0.00037 0.00000 0.00586 0.00563 2.09382 A31 2.08946 0.00018 0.00000 0.00399 0.00372 2.09318 A32 2.01833 -0.00066 0.00000 -0.00887 -0.00841 2.00992 A33 1.89488 0.00124 0.00000 0.01075 0.01058 1.90545 A34 1.55647 -0.00012 0.00000 0.02735 0.02711 1.58358 A35 1.72858 0.00100 0.00000 0.00118 0.00108 1.72966 A36 2.07231 -0.00075 0.00000 -0.02348 -0.02351 2.04881 A37 1.25991 0.00003 0.00000 0.03884 0.03886 1.29878 A38 2.09165 0.00032 0.00000 0.00182 0.00177 2.09341 A39 2.09048 0.00014 0.00000 0.00243 0.00223 2.09271 A40 2.01914 -0.00066 0.00000 -0.00961 -0.00945 2.00969 A41 1.27845 0.00033 0.00000 0.03031 0.03015 1.30859 A42 1.27406 0.00025 0.00000 0.03224 0.03218 1.30624 D1 0.10638 -0.00003 0.00000 0.00737 0.00744 0.11382 D2 2.79513 0.00025 0.00000 0.00264 0.00265 2.79778 D3 -1.89564 -0.00077 0.00000 0.00479 0.00483 -1.89082 D4 3.01054 -0.00024 0.00000 0.00390 0.00390 3.01444 D5 -0.58390 0.00005 0.00000 -0.00083 -0.00089 -0.58479 D6 1.00851 -0.00097 0.00000 0.00132 0.00128 1.00980 D7 -0.00633 0.00000 0.00000 0.00486 0.00484 -0.00148 D8 -2.90917 0.00023 0.00000 0.00536 0.00547 -2.90370 D9 -1.02959 0.00006 0.00000 -0.00055 -0.00030 -1.02989 D10 2.89913 -0.00025 0.00000 0.00191 0.00182 2.90095 D11 -0.00371 -0.00003 0.00000 0.00242 0.00245 -0.00127 D12 1.87587 -0.00019 0.00000 -0.00349 -0.00332 1.87255 D13 0.99859 0.00010 0.00000 0.02473 0.02454 1.02314 D14 -1.90425 0.00032 0.00000 0.02523 0.02517 -1.87908 D15 -0.02467 0.00016 0.00000 0.01932 0.01940 -0.00527 D16 3.10609 0.00041 0.00000 -0.00521 -0.00518 3.10091 D17 -1.05030 0.00024 0.00000 -0.01818 -0.01793 -1.06823 D18 -0.83338 0.00028 0.00000 -0.02373 -0.02355 -0.85694 D19 -2.94999 -0.00005 0.00000 -0.03887 -0.03907 -2.98906 D20 -3.03476 0.00005 0.00000 -0.01832 -0.01807 -3.05283 D21 1.13182 -0.00029 0.00000 -0.03346 -0.03358 1.09823 D22 -3.00616 0.00007 0.00000 -0.00811 -0.00796 -3.01412 D23 0.57857 0.00004 0.00000 0.00502 0.00507 0.58364 D24 -1.00694 0.00077 0.00000 -0.00230 -0.00218 -1.00912 D25 -0.10488 -0.00006 0.00000 -0.00880 -0.00875 -0.11363 D26 -2.80334 -0.00009 0.00000 0.00433 0.00428 -2.79906 D27 1.89434 0.00064 0.00000 -0.00299 -0.00297 1.89137 D28 1.10527 -0.00049 0.00000 -0.02535 -0.02548 1.07980 D29 -3.06368 -0.00026 0.00000 -0.02712 -0.02725 -3.09094 D30 0.89292 -0.00040 0.00000 -0.02337 -0.02318 0.86975 D31 3.00300 0.00014 0.00000 -0.00236 -0.00189 3.00111 D32 3.08945 -0.00016 0.00000 -0.02390 -0.02392 3.06554 D33 -1.08365 0.00039 0.00000 -0.00289 -0.00263 -1.08628 D34 -0.03489 0.00012 0.00000 0.02748 0.02752 -0.00737 D35 0.40986 0.00024 0.00000 0.02380 0.02368 0.43354 D36 -1.87182 0.00013 0.00000 0.05318 0.05309 -1.81873 D37 1.71159 0.00083 0.00000 0.06921 0.06914 1.78073 D38 -0.46845 -0.00006 0.00000 0.02302 0.02324 -0.44521 D39 -0.02370 0.00007 0.00000 0.01933 0.01940 -0.00430 D40 -2.30537 -0.00004 0.00000 0.04871 0.04880 -2.25657 D41 1.27804 0.00065 0.00000 0.06475 0.06485 1.34289 D42 -1.76759 -0.00060 0.00000 -0.02271 -0.02259 -1.79018 D43 -1.32284 -0.00047 0.00000 -0.02640 -0.02643 -1.34927 D44 2.67867 -0.00058 0.00000 0.00298 0.00297 2.68165 D45 -0.02111 0.00012 0.00000 0.01902 0.01903 -0.00208 D46 1.82924 -0.00015 0.00000 -0.02287 -0.02275 1.80649 D47 2.27400 -0.00003 0.00000 -0.02656 -0.02659 2.24741 D48 -0.00768 -0.00013 0.00000 0.00282 0.00281 -0.00486 D49 -2.70746 0.00056 0.00000 0.01886 0.01887 -2.68859 D50 0.57027 0.00049 0.00000 0.00776 0.00817 0.57844 D51 -1.54489 -0.00021 0.00000 0.03035 0.03049 -1.51440 D52 2.03443 -0.00003 0.00000 0.02665 0.02697 2.06140 D53 -0.59659 -0.00054 0.00000 0.01134 0.01112 -0.58547 D54 1.52238 0.00054 0.00000 -0.00870 -0.00877 1.51361 D55 -2.04367 0.00006 0.00000 -0.02130 -0.02139 -2.06507 Item Value Threshold Converged? Maximum Force 0.008665 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.083191 0.001800 NO RMS Displacement 0.020142 0.001200 NO Predicted change in Energy=-4.360732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840432 0.710214 0.263141 2 6 0 -1.100349 -0.445144 0.087593 3 1 0 -1.336348 1.671993 0.180086 4 1 0 -0.020213 -0.387534 -0.023026 5 1 0 -1.462813 -1.395410 0.462980 6 6 0 -3.248645 0.701513 0.260029 7 6 0 -3.973374 -0.462822 0.079497 8 1 0 -3.764641 1.656870 0.175952 9 1 0 -5.053624 -0.419019 -0.036188 10 1 0 -3.600778 -1.409607 0.453917 11 6 0 -3.217748 -1.196747 -1.934113 12 6 0 -1.831405 -1.194509 -1.925212 13 1 0 -3.759612 -2.129759 -1.808835 14 1 0 -3.756609 -0.418057 -2.462194 15 1 0 -1.288115 -0.416792 -2.450021 16 1 0 -1.289213 -2.126141 -1.790943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383254 0.000000 3 H 1.089044 2.132256 0.000000 4 H 2.144794 1.087313 2.452573 0.000000 5 H 2.148531 1.084113 3.083015 1.825681 0.000000 6 C 1.408243 2.441256 2.145950 3.418906 2.761788 7 C 2.441143 2.873091 3.394327 3.955207 2.705494 8 H 2.146238 3.394808 2.428343 4.270822 3.833694 9 H 3.418972 3.955298 4.270509 5.033527 3.754521 10 H 2.762038 2.704908 3.833912 3.754005 2.138032 11 C 3.218917 3.022513 4.029785 3.811996 2.977469 12 C 2.901196 2.268783 3.590848 2.747715 2.424806 13 H 4.005220 3.675058 4.927609 4.495284 3.312960 14 H 3.517411 3.682101 4.148207 4.462189 3.843614 15 H 2.989389 2.544710 3.358990 2.738382 3.077952 16 H 3.545139 2.527908 4.279368 2.785435 2.375768 6 7 8 9 10 6 C 0.000000 7 C 1.383293 0.000000 8 H 1.089049 2.132127 0.000000 9 H 2.145061 1.087309 2.452712 0.000000 10 H 2.149051 1.084168 3.083407 1.825439 0.000000 11 C 2.901483 2.272497 3.590905 2.752712 2.427903 12 C 3.221606 3.023616 4.035177 3.814772 2.972744 13 H 3.543640 2.527879 4.275274 2.782692 2.379894 14 H 2.986966 2.551311 3.356368 2.750956 3.084017 15 H 3.526848 3.689336 4.162810 4.472768 3.842779 16 H 4.005182 3.670136 4.930273 4.490459 3.300932 11 12 13 14 15 11 C 0.000000 12 C 1.386373 0.000000 13 H 1.086197 2.146211 0.000000 14 H 1.084250 2.144210 1.832160 0.000000 15 H 2.144289 1.084174 3.074683 2.468525 0.000000 16 H 2.145581 1.086250 2.470467 3.075089 1.832009 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 -1.320735 0.709018 -0.290651 2 6 0 -0.439816 1.438227 0.487570 3 1 0 -1.865919 1.220533 -1.082575 4 1 0 -0.380118 2.518029 0.374824 5 1 0 -0.125379 1.070406 1.457693 6 6 0 -1.327649 -0.699207 -0.288872 7 6 0 -0.452624 -1.434835 0.490026 8 1 0 -1.878713 -1.207773 -1.078629 9 1 0 -0.403015 -2.515442 0.380176 10 1 0 -0.131907 -1.067616 1.458381 11 6 0 1.573241 -0.699055 -0.230211 12 6 0 1.579599 0.687286 -0.223365 13 1 0 2.067168 -1.247822 0.566479 14 1 0 1.476361 -1.234976 -1.167762 15 1 0 1.492247 1.233469 -1.155827 16 1 0 2.077172 1.222587 0.580261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3421217 3.4558648 2.2547315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9483966927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543885833 A.U. after 12 cycles Convg = 0.6529D-08 -V/T = 2.0103 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 -0.001261208 0.000136805 -0.000010735 2 6 0.000143465 -0.000163194 -0.000321406 3 1 -0.000000931 0.000014708 -0.000009450 4 1 0.000020086 0.000027818 0.000089267 5 1 -0.000056300 -0.000007653 -0.000098054 6 6 0.001223109 -0.000022195 -0.000117893 7 6 -0.000132327 -0.000148848 -0.000391363 8 1 0.000037027 0.000020275 -0.000037061 9 1 -0.000027166 0.000077833 0.000059430 10 1 0.000099322 0.000033634 -0.000157783 11 6 -0.000144071 -0.000128419 0.000319544 12 6 0.000094650 -0.000151885 0.000171934 13 1 -0.000041113 -0.000024120 -0.000017149 14 1 -0.000200371 0.000154458 0.000314315 15 1 0.000170049 0.000191375 0.000261174 16 1 0.000075779 -0.000010592 -0.000054772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261208 RMS 0.000290251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001031445 RMS 0.000117215 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01811 0.00027 0.00399 0.00425 0.00918 Eigenvalues --- 0.01112 0.01280 0.01477 0.01505 0.01662 Eigenvalues --- 0.01926 0.02158 0.02217 0.02926 0.03115 Eigenvalues --- 0.03497 0.03832 0.03967 0.04108 0.04579 Eigenvalues --- 0.06321 0.06638 0.06655 0.07411 0.07881 Eigenvalues --- 0.09258 0.09795 0.10893 0.18875 0.22730 Eigenvalues --- 0.25068 0.26058 0.27137 0.33139 0.33290 Eigenvalues --- 0.33550 0.33619 0.33812 0.33847 0.50647 Eigenvalues --- 0.51415 0.59173 Eigenvectors required to have negative eigenvalues: R7 R15 R16 A12 D5 1 -0.41804 -0.39951 -0.21571 0.20287 -0.20146 D23 D49 A24 R8 D44 1 0.19521 0.19276 0.18706 -0.18012 -0.16266 RFO step: Lambda0=6.548900452D-06 Lambda=-9.43690700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03642169 RMS(Int)= 0.00123611 Iteration 2 RMS(Cart)= 0.00114670 RMS(Int)= 0.00053357 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00053357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61397 0.00020 0.00000 -0.00237 -0.00166 2.61231 R2 2.05799 0.00001 0.00000 0.00101 0.00101 2.05901 R3 2.66119 -0.00103 0.00000 -0.02489 -0.02480 2.63639 R4 5.64913 -0.00004 0.00000 -0.10108 -0.10209 5.54703 R5 2.05472 0.00001 0.00000 -0.00025 -0.00025 2.05447 R6 2.04868 0.00003 0.00000 -0.00303 -0.00258 2.04609 R7 4.28738 -0.00012 0.00000 0.04768 0.04708 4.33446 R8 4.80880 -0.00013 0.00000 0.02072 0.02153 4.83033 R9 4.58222 -0.00010 0.00000 0.02122 0.02144 4.60366 R10 2.61404 0.00013 0.00000 -0.00403 -0.00421 2.60984 R11 2.05800 0.00000 0.00000 0.00034 0.00034 2.05834 R12 5.64455 -0.00008 0.00000 -0.00813 -0.00803 5.63652 R13 2.05472 0.00002 0.00000 -0.00013 -0.00013 2.05459 R14 2.04878 0.00002 0.00000 -0.00157 -0.00142 2.04736 R15 4.29440 -0.00018 0.00000 0.03055 0.02980 4.32419 R16 4.82128 -0.00019 0.00000 -0.08225 -0.08197 4.73931 R17 4.58807 -0.00015 0.00000 -0.00226 -0.00206 4.58601 R18 2.61987 0.00022 0.00000 -0.00368 -0.00375 2.61612 R19 2.05262 0.00004 0.00000 0.00113 0.00113 2.05375 R20 2.04894 0.00013 0.00000 -0.00112 -0.00069 2.04824 R21 2.04879 0.00014 0.00000 0.00015 0.00022 2.04902 R22 2.05272 0.00004 0.00000 0.00028 0.00028 2.05300 A1 2.07181 -0.00004 0.00000 -0.00644 -0.00633 2.06548 A2 2.12890 0.00008 0.00000 0.01214 0.01189 2.14079 A3 2.05799 -0.00003 0.00000 -0.00485 -0.00481 2.05318 A4 1.74996 -0.00003 0.00000 -0.01666 -0.01638 1.73359 A5 1.75221 0.00011 0.00000 -0.01919 -0.02074 1.73147 A6 2.09457 0.00000 0.00000 -0.00391 -0.00392 2.09065 A7 2.10517 -0.00003 0.00000 0.00805 0.00830 2.11347 A8 1.78858 -0.00002 0.00000 -0.02926 -0.02999 1.75859 A9 1.99743 0.00002 0.00000 0.00873 0.00816 2.00558 A10 1.82073 0.00006 0.00000 0.01371 0.01390 1.83463 A11 1.54205 0.00001 0.00000 0.03236 0.03264 1.57469 A12 1.90752 0.00004 0.00000 -0.00565 -0.00644 1.90107 A13 2.12868 0.00013 0.00000 0.00149 0.00174 2.13043 A14 2.05844 -0.00008 0.00000 0.00314 0.00324 2.06168 A15 1.74608 0.00016 0.00000 0.03507 0.03395 1.78003 A16 2.07154 -0.00004 0.00000 -0.00311 -0.00356 2.06797 A17 1.74962 -0.00005 0.00000 -0.00233 -0.00175 1.74787 A18 2.09496 -0.00001 0.00000 0.00037 0.00055 2.09551 A19 2.10590 -0.00006 0.00000 -0.00232 -0.00201 2.10389 A20 1.78572 -0.00001 0.00000 0.00853 0.00749 1.79322 A21 1.99694 0.00006 0.00000 0.00664 0.00620 2.00314 A22 1.82253 0.00005 0.00000 -0.00518 -0.00477 1.81776 A23 1.54850 -0.00002 0.00000 -0.03063 -0.03010 1.51840 A24 1.90728 0.00004 0.00000 -0.01263 -0.01375 1.89353 A25 1.90317 -0.00006 0.00000 -0.00875 -0.01001 1.89316 A26 1.58014 0.00003 0.00000 0.02238 0.02237 1.60250 A27 1.72297 -0.00006 0.00000 0.02132 0.02072 1.74368 A28 1.30005 0.00003 0.00000 -0.00168 -0.00114 1.29891 A29 2.05286 -0.00003 0.00000 -0.06705 -0.06670 1.98616 A30 2.09382 0.00006 0.00000 0.00116 0.00126 2.09508 A31 2.09318 0.00004 0.00000 0.01342 0.01249 2.10567 A32 2.00992 -0.00007 0.00000 0.00571 0.00543 2.01534 A33 1.90545 -0.00007 0.00000 0.00434 0.00272 1.90818 A34 1.58358 0.00002 0.00000 -0.01511 -0.01457 1.56901 A35 1.72966 -0.00006 0.00000 -0.02358 -0.02413 1.70553 A36 2.04881 -0.00003 0.00000 -0.00812 -0.00844 2.04037 A37 1.29878 0.00002 0.00000 0.01019 0.01070 1.30948 A38 2.09341 0.00003 0.00000 0.01235 0.01284 2.10625 A39 2.09271 0.00007 0.00000 -0.00443 -0.00443 2.08828 A40 2.00969 -0.00007 0.00000 0.00181 0.00119 2.01088 A41 1.30859 -0.00002 0.00000 0.02415 0.02272 1.33132 A42 1.30624 0.00000 0.00000 0.03756 0.03699 1.34323 D1 0.11382 0.00004 0.00000 -0.00192 -0.00189 0.11193 D2 2.79778 0.00001 0.00000 0.03262 0.03292 2.83070 D3 -1.89082 -0.00001 0.00000 0.00439 0.00442 -1.88640 D4 3.01444 0.00008 0.00000 0.00148 0.00102 3.01545 D5 -0.58479 0.00005 0.00000 0.03602 0.03583 -0.54897 D6 1.00980 0.00003 0.00000 0.00779 0.00732 1.01712 D7 -0.00148 0.00001 0.00000 0.01399 0.01401 0.01252 D8 -2.90370 -0.00004 0.00000 0.00707 0.00753 -2.89617 D9 -1.02989 -0.00002 0.00000 0.02684 0.02781 -1.00207 D10 2.90095 0.00005 0.00000 0.01713 0.01667 2.91763 D11 -0.00127 0.00000 0.00000 0.01021 0.01020 0.00893 D12 1.87255 0.00002 0.00000 0.02998 0.03048 1.90303 D13 1.02314 0.00003 0.00000 0.05045 0.05009 1.07323 D14 -1.87908 -0.00002 0.00000 0.04353 0.04362 -1.83546 D15 -0.00527 0.00000 0.00000 0.06330 0.06390 0.05863 D16 3.10091 0.00002 0.00000 -0.03873 -0.03898 3.06193 D17 -1.06823 0.00001 0.00000 -0.05548 -0.05533 -1.12356 D18 -0.85694 0.00006 0.00000 -0.07731 -0.07748 -0.93441 D19 -2.98906 -0.00001 0.00000 -0.06720 -0.06725 -3.05631 D20 -3.05283 0.00005 0.00000 -0.06529 -0.06512 -3.11794 D21 1.09823 -0.00002 0.00000 -0.05517 -0.05488 1.04335 D22 -3.01412 -0.00009 0.00000 -0.00841 -0.00781 -3.02193 D23 0.58364 -0.00007 0.00000 -0.02192 -0.02150 0.56214 D24 -1.00912 -0.00004 0.00000 -0.00846 -0.00802 -1.01714 D25 -0.11363 -0.00004 0.00000 -0.00061 -0.00042 -0.11405 D26 -2.79906 -0.00002 0.00000 -0.01413 -0.01410 -2.81316 D27 1.89137 0.00000 0.00000 -0.00066 -0.00062 1.89075 D28 1.07980 -0.00001 0.00000 -0.08249 -0.08328 0.99652 D29 -3.09094 -0.00005 0.00000 -0.06876 -0.06920 3.12305 D30 0.86975 -0.00008 0.00000 -0.07731 -0.07725 0.79250 D31 3.00111 -0.00002 0.00000 -0.06880 -0.06899 2.93211 D32 3.06554 -0.00008 0.00000 -0.07520 -0.07526 2.99028 D33 -1.08628 -0.00002 0.00000 -0.06668 -0.06701 -1.15329 D34 -0.00737 0.00001 0.00000 0.09142 0.09089 0.08352 D35 0.43354 0.00003 0.00000 0.07471 0.07351 0.50705 D36 -1.81873 0.00010 0.00000 0.09780 0.09719 -1.72154 D37 1.78073 0.00003 0.00000 0.07328 0.07240 1.85313 D38 -0.44521 -0.00001 0.00000 0.07869 0.07925 -0.36597 D39 -0.00430 0.00001 0.00000 0.06197 0.06187 0.05757 D40 -2.25657 0.00008 0.00000 0.08506 0.08554 -2.17102 D41 1.34289 0.00001 0.00000 0.06054 0.06075 1.40364 D42 -1.79018 -0.00001 0.00000 0.06873 0.06902 -1.72116 D43 -1.34927 0.00001 0.00000 0.05202 0.05164 -1.29763 D44 2.68165 0.00007 0.00000 0.07511 0.07532 2.75697 D45 -0.00208 0.00000 0.00000 0.05058 0.05053 0.04845 D46 1.80649 -0.00007 0.00000 0.01678 0.01657 1.82306 D47 2.24741 -0.00005 0.00000 0.00007 -0.00081 2.24660 D48 -0.00486 0.00002 0.00000 0.02316 0.02287 0.01801 D49 -2.68859 -0.00005 0.00000 -0.00136 -0.00192 -2.69051 D50 0.57844 0.00007 0.00000 0.03018 0.02950 0.60794 D51 -1.51440 0.00014 0.00000 0.05069 0.05107 -1.46333 D52 2.06140 0.00006 0.00000 0.00239 0.00205 2.06345 D53 -0.58547 -0.00007 0.00000 0.03553 0.03536 -0.55010 D54 1.51361 -0.00015 0.00000 0.00418 0.00339 1.51700 D55 -2.06507 -0.00005 0.00000 0.02584 0.02554 -2.03953 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.143504 0.001800 NO RMS Displacement 0.036374 0.001200 NO Predicted change in Energy=-5.119179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836938 0.695102 0.267769 2 6 0 -1.101139 -0.464653 0.111151 3 1 0 -1.319156 1.650650 0.190215 4 1 0 -0.019144 -0.409673 0.020471 5 1 0 -1.482327 -1.419020 0.452058 6 6 0 -3.231743 0.710913 0.242745 7 6 0 -3.975088 -0.440616 0.073149 8 1 0 -3.732563 1.672574 0.138788 9 1 0 -5.053251 -0.379299 -0.052944 10 1 0 -3.615826 -1.389008 0.454300 11 6 0 -3.221362 -1.236736 -1.935394 12 6 0 -1.838836 -1.165496 -1.944494 13 1 0 -3.715892 -2.192188 -1.781511 14 1 0 -3.816954 -0.477846 -2.429518 15 1 0 -1.330547 -0.340853 -2.431623 16 1 0 -1.253151 -2.074801 -1.842499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382375 0.000000 3 H 1.089580 2.127978 0.000000 4 H 2.141509 1.087180 2.442084 0.000000 5 H 2.151563 1.082745 3.085135 1.829195 0.000000 6 C 1.395119 2.436954 2.131632 3.409679 2.764214 7 C 2.428872 2.874301 3.382466 3.956416 2.704571 8 H 2.136698 3.390117 2.414054 4.259017 3.836619 9 H 3.406151 3.956438 4.257146 5.034734 3.753338 10 H 2.746407 2.701080 3.818895 3.752790 2.133712 11 C 3.240765 3.046277 4.058768 3.842349 2.959290 12 C 2.890664 2.293699 3.571796 2.782739 2.436151 13 H 4.008299 3.661076 4.939580 4.482237 3.251988 14 H 3.545649 3.718981 4.199106 4.520006 3.826195 15 H 2.935363 2.556102 3.292453 2.781597 3.082385 16 H 3.530779 2.536224 4.244439 2.786769 2.397407 6 7 8 9 10 6 C 0.000000 7 C 1.381066 0.000000 8 H 1.089229 2.128074 0.000000 9 H 2.143335 1.087242 2.447685 0.000000 10 H 2.145214 1.083417 3.080009 1.828387 0.000000 11 C 2.921940 2.288264 3.609382 2.763084 2.426814 12 C 3.200799 3.026534 3.997612 3.811631 2.993637 13 H 3.572115 2.564166 4.315577 2.839549 2.377806 14 H 2.982718 2.507934 3.350765 2.680717 3.031018 15 H 3.445723 3.643822 4.053466 4.417932 3.827491 16 H 4.002907 3.707992 4.910783 4.529679 3.365684 11 12 13 14 15 11 C 0.000000 12 C 1.384390 0.000000 13 H 1.086797 2.145693 0.000000 14 H 1.083882 2.149665 1.835509 0.000000 15 H 2.150357 1.084292 3.088683 2.490179 0.000000 16 H 2.141223 1.086400 2.466291 3.077001 1.832930 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 1.343917 -0.656657 -0.282369 2 6 0 0.505027 -1.421682 0.506277 3 1 0 1.908934 -1.153771 -1.070289 4 1 0 0.501912 -2.503655 0.400044 5 1 0 0.147411 -1.056092 1.460631 6 6 0 1.294020 0.737420 -0.302741 7 6 0 0.407203 1.450829 0.479530 8 1 0 1.812877 1.258099 -1.106545 9 1 0 0.317805 2.527535 0.357850 10 1 0 0.105988 1.077195 1.450848 11 6 0 -1.624308 0.641181 -0.193960 12 6 0 -1.545497 -0.739273 -0.262309 13 1 0 -2.129847 1.116499 0.642480 14 1 0 -1.537820 1.244558 -1.090206 15 1 0 -1.379448 -1.237650 -1.210854 16 1 0 -2.029986 -1.343616 0.499469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3463486 3.4393252 2.2521141 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9896337255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543604547 A.U. after 14 cycles Convg = 0.5566D-08 -V/T = 2.0101 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 0.012200379 0.000553148 0.000148046 2 6 -0.000362222 0.002422974 0.000185059 3 1 0.000452712 -0.000264264 0.000117949 4 1 -0.000000897 -0.000542821 -0.000101208 5 1 -0.000020180 -0.000503498 0.000376650 6 6 -0.011892033 -0.000967030 -0.000211449 7 6 -0.001435393 0.000519895 0.002078376 8 1 0.000154394 0.000092805 0.000152408 9 1 0.000036289 -0.000318781 -0.000011111 10 1 -0.000287270 -0.000389566 -0.000046358 11 6 0.002365627 0.001793686 0.000048434 12 6 -0.001468026 -0.002557419 -0.001640054 13 1 0.000095053 0.000346050 -0.000340513 14 1 0.000426013 -0.000377334 -0.000799611 15 1 -0.000666285 -0.000144023 -0.000295526 16 1 0.000401838 0.000336178 0.000338909 ------------------------------------------------------------------- Cartesian Forces: Max 0.012200379 RMS 0.002614061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011095544 RMS 0.001115650 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02568 -0.00067 0.00412 0.00418 0.00922 Eigenvalues --- 0.01118 0.01304 0.01486 0.01505 0.01678 Eigenvalues --- 0.01930 0.02176 0.02221 0.02925 0.03249 Eigenvalues --- 0.03520 0.03844 0.04009 0.04114 0.04663 Eigenvalues --- 0.06398 0.06699 0.06709 0.07439 0.07902 Eigenvalues --- 0.09314 0.09938 0.10935 0.19841 0.22919 Eigenvalues --- 0.25219 0.26283 0.27293 0.33140 0.33292 Eigenvalues --- 0.33551 0.33621 0.33814 0.33849 0.50840 Eigenvalues --- 0.51477 0.59186 Eigenvectors required to have negative eigenvalues: R7 R15 R8 R3 A24 1 0.40175 0.37982 0.23804 0.20419 -0.19533 D44 A12 D5 D23 D55 1 0.19361 -0.19001 0.18772 -0.17847 0.17306 RFO step: Lambda0=4.724455708D-04 Lambda=-1.01424848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04013080 RMS(Int)= 0.00174292 Iteration 2 RMS(Cart)= 0.00153823 RMS(Int)= 0.00077148 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00077148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61231 -0.00087 0.00000 0.00445 0.00370 2.61601 R2 2.05901 -0.00003 0.00000 -0.00186 -0.00186 2.05715 R3 2.63639 0.01110 0.00000 0.04591 0.04627 2.68266 R4 5.54703 -0.00005 0.00000 0.05383 0.05508 5.60211 R5 2.05447 -0.00002 0.00000 0.00028 0.00028 2.05476 R6 2.04609 0.00071 0.00000 0.00210 0.00215 2.04824 R7 4.33446 0.00079 0.00000 -0.10763 -0.10850 4.22596 R8 4.83033 0.00016 0.00000 0.08782 0.08693 4.91726 R9 4.60366 0.00017 0.00000 0.01521 0.01588 4.61954 R10 2.60984 0.00010 0.00000 0.00863 0.00896 2.61879 R11 2.05834 0.00000 0.00000 -0.00125 -0.00125 2.05709 R12 5.63652 -0.00051 0.00000 0.12567 0.12467 5.76119 R13 2.05459 -0.00005 0.00000 0.00037 0.00037 2.05496 R14 2.04736 -0.00002 0.00000 0.00365 0.00386 2.05122 R15 4.32419 0.00136 0.00000 -0.09391 -0.09468 4.22951 R16 4.73931 0.00072 0.00000 0.01015 0.01064 4.74995 R17 4.58601 0.00039 0.00000 -0.04091 -0.04030 4.54571 R18 2.61612 -0.00063 0.00000 0.01040 0.01000 2.62612 R19 2.05375 -0.00040 0.00000 -0.00104 -0.00104 2.05271 R20 2.04824 -0.00001 0.00000 -0.00135 -0.00098 2.04726 R21 2.04902 0.00006 0.00000 0.00163 0.00253 2.05154 R22 2.05300 -0.00003 0.00000 -0.00175 -0.00175 2.05125 A1 2.06548 0.00011 0.00000 0.01082 0.01007 2.07555 A2 2.14079 -0.00102 0.00000 -0.02296 -0.02273 2.11806 A3 2.05318 0.00083 0.00000 0.00827 0.00858 2.06176 A4 1.73359 0.00030 0.00000 0.00531 0.00659 1.74017 A5 1.73147 -0.00101 0.00000 -0.03944 -0.04041 1.69106 A6 2.09065 0.00008 0.00000 0.00198 0.00193 2.09259 A7 2.11347 0.00014 0.00000 -0.00944 -0.01016 2.10330 A8 1.75859 0.00032 0.00000 0.01529 0.01401 1.77260 A9 2.00558 -0.00017 0.00000 -0.01894 -0.02030 1.98528 A10 1.83463 -0.00009 0.00000 -0.00890 -0.00896 1.82567 A11 1.57469 0.00016 0.00000 0.02396 0.02470 1.59940 A12 1.90107 -0.00038 0.00000 0.05475 0.05286 1.95394 A13 2.13043 -0.00028 0.00000 -0.01346 -0.01423 2.11620 A14 2.06168 0.00001 0.00000 -0.00113 -0.00075 2.06093 A15 1.78003 -0.00111 0.00000 0.00625 0.00465 1.78468 A16 2.06797 0.00018 0.00000 0.01287 0.01314 2.08112 A17 1.74787 0.00034 0.00000 0.02501 0.02547 1.77335 A18 2.09551 0.00015 0.00000 -0.00011 0.00011 2.09562 A19 2.10389 0.00011 0.00000 -0.00501 -0.00552 2.09837 A20 1.79322 -0.00058 0.00000 0.02509 0.02438 1.81760 A21 2.00314 -0.00001 0.00000 -0.00969 -0.00992 1.99322 A22 1.81776 0.00042 0.00000 -0.01367 -0.01387 1.80389 A23 1.51840 0.00051 0.00000 -0.03254 -0.03197 1.48643 A24 1.89353 -0.00049 0.00000 0.01216 0.01105 1.90458 A25 1.89316 0.00129 0.00000 0.00914 0.00779 1.90096 A26 1.60250 -0.00045 0.00000 0.01023 0.01064 1.61315 A27 1.74368 0.00100 0.00000 0.03238 0.03190 1.77558 A28 1.29891 -0.00035 0.00000 -0.01695 -0.01637 1.28254 A29 1.98616 -0.00032 0.00000 0.04727 0.04679 2.03295 A30 2.09508 -0.00047 0.00000 -0.00714 -0.00732 2.08776 A31 2.10567 0.00021 0.00000 -0.01609 -0.01707 2.08860 A32 2.01534 0.00002 0.00000 -0.00366 -0.00518 2.01017 A33 1.90818 0.00063 0.00000 -0.00716 -0.00807 1.90011 A34 1.56901 -0.00015 0.00000 -0.02612 -0.02662 1.54239 A35 1.70553 0.00048 0.00000 -0.03749 -0.03686 1.66867 A36 2.04037 -0.00015 0.00000 0.10830 0.10846 2.14882 A37 1.30948 -0.00012 0.00000 0.00107 0.00131 1.31079 A38 2.10625 -0.00033 0.00000 -0.03509 -0.03687 2.06938 A39 2.08828 0.00007 0.00000 0.00467 0.00469 2.09296 A40 2.01088 0.00018 0.00000 0.00369 0.00315 2.01403 A41 1.33132 0.00029 0.00000 -0.07129 -0.07175 1.25957 A42 1.34323 0.00042 0.00000 -0.05497 -0.05724 1.28599 D1 0.11193 -0.00012 0.00000 0.01180 0.01150 0.12343 D2 2.83070 -0.00002 0.00000 -0.06493 -0.06481 2.76589 D3 -1.88640 -0.00028 0.00000 0.01101 0.01166 -1.87474 D4 3.01545 -0.00040 0.00000 -0.00594 -0.00634 3.00911 D5 -0.54897 -0.00030 0.00000 -0.08267 -0.08265 -0.63162 D6 1.01712 -0.00057 0.00000 -0.00673 -0.00618 1.01094 D7 0.01252 0.00001 0.00000 0.01785 0.01781 0.03033 D8 -2.89617 0.00040 0.00000 0.02459 0.02484 -2.87133 D9 -1.00207 0.00010 0.00000 0.05819 0.05828 -0.94379 D10 2.91763 -0.00037 0.00000 0.00060 0.00034 2.91797 D11 0.00893 0.00003 0.00000 0.00734 0.00737 0.01630 D12 1.90303 -0.00027 0.00000 0.04094 0.04081 1.94384 D13 1.07323 -0.00038 0.00000 0.01501 0.01387 1.08710 D14 -1.83546 0.00001 0.00000 0.02175 0.02090 -1.81456 D15 0.05863 -0.00029 0.00000 0.05535 0.05435 0.11298 D16 3.06193 -0.00034 0.00000 -0.09289 -0.09228 2.96965 D17 -1.12356 0.00033 0.00000 -0.09390 -0.09273 -1.21629 D18 -0.93441 -0.00016 0.00000 -0.07730 -0.07734 -1.01175 D19 -3.05631 -0.00032 0.00000 -0.07009 -0.07027 -3.12657 D20 -3.11794 -0.00037 0.00000 -0.08285 -0.08216 3.08308 D21 1.04335 -0.00052 0.00000 -0.07564 -0.07509 0.96826 D22 -3.02193 0.00073 0.00000 0.01695 0.01726 -3.00468 D23 0.56214 0.00008 0.00000 0.05780 0.05772 0.61986 D24 -1.01714 0.00090 0.00000 0.01822 0.01794 -0.99920 D25 -0.11405 0.00031 0.00000 0.00838 0.00832 -0.10573 D26 -2.81316 -0.00034 0.00000 0.04923 0.04878 -2.76438 D27 1.89075 0.00049 0.00000 0.00965 0.00900 1.89975 D28 0.99652 0.00004 0.00000 -0.03630 -0.03638 0.96013 D29 3.12305 -0.00021 0.00000 -0.02635 -0.02597 3.09708 D30 0.79250 0.00048 0.00000 -0.06494 -0.06476 0.72774 D31 2.93211 0.00010 0.00000 -0.06612 -0.06617 2.86594 D32 2.99028 0.00056 0.00000 -0.05946 -0.05958 2.93070 D33 -1.15329 0.00019 0.00000 -0.06064 -0.06099 -1.21428 D34 0.08352 -0.00044 0.00000 0.07779 0.07852 0.16203 D35 0.50705 -0.00030 0.00000 0.06229 0.06169 0.56874 D36 -1.72154 -0.00031 0.00000 -0.02679 -0.02631 -1.74785 D37 1.85313 -0.00017 0.00000 0.04283 0.04246 1.89558 D38 -0.36597 -0.00039 0.00000 0.06022 0.06149 -0.30447 D39 0.05757 -0.00026 0.00000 0.04473 0.04466 0.10223 D40 -2.17102 -0.00027 0.00000 -0.04435 -0.04334 -2.21436 D41 1.40364 -0.00013 0.00000 0.02527 0.02543 1.42908 D42 -1.72116 -0.00052 0.00000 0.06226 0.06352 -1.65764 D43 -1.29763 -0.00038 0.00000 0.04677 0.04669 -1.25093 D44 2.75697 -0.00039 0.00000 -0.04231 -0.04131 2.71566 D45 0.04845 -0.00025 0.00000 0.02731 0.02746 0.07591 D46 1.82306 0.00017 0.00000 0.14018 0.14089 1.96396 D47 2.24660 0.00030 0.00000 0.12469 0.12407 2.37067 D48 0.01801 0.00029 0.00000 0.03561 0.03606 0.05407 D49 -2.69051 0.00043 0.00000 0.10523 0.10483 -2.58568 D50 0.60794 0.00000 0.00000 0.04138 0.04333 0.65127 D51 -1.46333 -0.00131 0.00000 -0.03482 -0.03286 -1.49618 D52 2.06345 -0.00054 0.00000 0.04032 0.04154 2.10499 D53 -0.55010 0.00052 0.00000 0.04393 0.04485 -0.50525 D54 1.51700 0.00079 0.00000 0.06015 0.05837 1.57537 D55 -2.03953 0.00064 0.00000 -0.00577 -0.00642 -2.04595 Item Value Threshold Converged? Maximum Force 0.011096 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.145911 0.001800 NO RMS Displacement 0.040350 0.001200 NO Predicted change in Energy=-3.509127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815358 0.688566 0.282168 2 6 0 -1.117472 -0.491852 0.092559 3 1 0 -1.277489 1.633234 0.224330 4 1 0 -0.033873 -0.472667 0.004622 5 1 0 -1.508100 -1.429062 0.471830 6 6 0 -3.233993 0.722564 0.242209 7 6 0 -3.975553 -0.431762 0.047070 8 1 0 -3.720695 1.690874 0.139875 9 1 0 -5.050118 -0.369419 -0.107679 10 1 0 -3.640604 -1.374253 0.468669 11 6 0 -3.219714 -1.245266 -1.896196 12 6 0 -1.836336 -1.117575 -1.930477 13 1 0 -3.664606 -2.219409 -1.714403 14 1 0 -3.836060 -0.555059 -2.459588 15 1 0 -1.404945 -0.290439 -2.485762 16 1 0 -1.209001 -1.999427 -1.846563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384335 0.000000 3 H 1.088598 2.135173 0.000000 4 H 2.144570 1.087330 2.455539 0.000000 5 H 2.148192 1.083881 3.080924 1.818328 0.000000 6 C 1.419604 2.444762 2.158135 3.424294 2.767838 7 C 2.444759 2.859075 3.402231 3.942121 2.695061 8 H 2.157586 3.397544 2.445344 4.276898 3.839241 9 H 3.425636 3.939643 4.284108 5.018564 3.742268 10 H 2.760711 2.699312 3.832622 3.746559 2.133211 11 C 3.233758 2.990351 4.068738 3.789407 2.927619 12 C 2.856288 2.236284 3.538708 2.722019 2.444553 13 H 3.982754 3.568957 4.929490 4.380454 3.170928 14 H 3.625888 3.729366 4.305616 4.531638 3.844020 15 H 2.964511 2.602104 3.325862 2.848694 3.170876 16 H 3.482021 2.457917 4.182047 2.671855 2.406185 6 7 8 9 10 6 C 0.000000 7 C 1.385806 0.000000 8 H 1.088566 2.139894 0.000000 9 H 2.147827 1.087439 2.464438 0.000000 10 H 2.147849 1.085461 3.083751 1.824444 0.000000 11 C 2.906086 2.238161 3.607975 2.704862 2.405488 12 C 3.171769 2.992872 3.965419 3.769712 3.012834 13 H 3.559349 2.528865 4.328026 2.814901 2.341082 14 H 3.048690 2.513563 3.437256 2.653277 3.046961 15 H 3.437065 3.611542 4.022719 4.353023 3.860245 16 H 3.984068 3.700978 4.885987 4.520490 3.415236 11 12 13 14 15 11 C 0.000000 12 C 1.389682 0.000000 13 H 1.086248 2.145530 0.000000 14 H 1.083364 2.143660 1.831600 0.000000 15 H 2.133699 1.085631 3.069527 2.445614 0.000000 16 H 2.148067 1.085474 2.468979 3.059973 1.835105 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 1.353867 -0.665722 -0.266273 2 6 0 0.479985 -1.402626 0.514552 3 1 0 1.933429 -1.176648 -1.033156 4 1 0 0.465418 -2.486997 0.435722 5 1 0 0.157639 -1.030812 1.480288 6 6 0 1.291590 0.751910 -0.307723 7 6 0 0.376044 1.454037 0.459905 8 1 0 1.813579 1.264424 -1.113845 9 1 0 0.256635 2.525904 0.320746 10 1 0 0.110104 1.101676 1.451541 11 6 0 -1.608255 0.627526 -0.163637 12 6 0 -1.500989 -0.751893 -0.293690 13 1 0 -2.107943 1.047679 0.704532 14 1 0 -1.623056 1.250172 -1.050073 15 1 0 -1.382672 -1.171968 -1.287738 16 1 0 -1.976584 -1.402826 0.433187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3553470 3.5005549 2.2812725 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4446664773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543242562 A.U. after 13 cycles Convg = 0.5977D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015456303 0.003333557 -0.000472975 2 6 0.001645837 -0.001699044 -0.004094427 3 1 -0.000238857 0.000254405 -0.000313382 4 1 0.000354937 0.000605196 0.000097749 5 1 -0.001047877 -0.000884767 -0.000990115 6 6 0.014006244 -0.000005683 0.001337396 7 6 -0.000490536 -0.002549442 -0.002733196 8 1 0.000010863 0.000062509 0.000120244 9 1 -0.000077676 0.000303171 0.000841265 10 1 -0.000165547 0.000719090 -0.000093099 11 6 -0.002857985 0.001256985 0.003587027 12 6 0.003131676 -0.001197393 0.002692370 13 1 -0.000340898 -0.000221443 -0.000737281 14 1 -0.000613451 0.000504124 -0.000091761 15 1 0.001927927 -0.000078238 0.002000455 16 1 0.000211646 -0.000403026 -0.001150272 ------------------------------------------------------------------- Cartesian Forces: Max 0.015456303 RMS 0.003358558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012096312 RMS 0.001321747 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03456 0.00132 0.00401 0.00541 0.00920 Eigenvalues --- 0.01118 0.01304 0.01479 0.01506 0.01707 Eigenvalues --- 0.01933 0.02160 0.02234 0.02911 0.03255 Eigenvalues --- 0.03482 0.03822 0.03959 0.04102 0.04581 Eigenvalues --- 0.06267 0.06574 0.06683 0.07370 0.07838 Eigenvalues --- 0.09178 0.09896 0.10851 0.21040 0.22424 Eigenvalues --- 0.24850 0.25723 0.26941 0.33139 0.33292 Eigenvalues --- 0.33549 0.33622 0.33809 0.33845 0.50532 Eigenvalues --- 0.51178 0.59079 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D49 D5 1 0.42335 0.39630 0.22312 -0.20477 0.20437 A12 D23 D44 A24 D2 1 -0.19333 -0.19025 0.18409 -0.17168 0.16662 RFO step: Lambda0=7.464446440D-04 Lambda=-1.66637307D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03635271 RMS(Int)= 0.00123039 Iteration 2 RMS(Cart)= 0.00113472 RMS(Int)= 0.00053968 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00053968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61601 0.00312 0.00000 0.00069 0.00048 2.61650 R2 2.05715 0.00012 0.00000 0.00085 0.00085 2.05800 R3 2.68266 -0.01210 0.00000 -0.02155 -0.02152 2.66114 R4 5.60211 0.00046 0.00000 -0.00234 -0.00194 5.60018 R5 2.05476 0.00035 0.00000 0.00016 0.00016 2.05491 R6 2.04824 0.00113 0.00000 0.00086 0.00117 2.04940 R7 4.22596 -0.00192 0.00000 0.05817 0.05748 4.28345 R8 4.91726 -0.00186 0.00000 -0.07805 -0.07819 4.83908 R9 4.61954 -0.00114 0.00000 -0.02835 -0.02816 4.59138 R10 2.61879 0.00151 0.00000 -0.00552 -0.00497 2.61382 R11 2.05709 0.00004 0.00000 0.00088 0.00088 2.05797 R12 5.76119 0.00028 0.00000 -0.06884 -0.06969 5.69150 R13 2.05496 -0.00002 0.00000 -0.00029 -0.00029 2.05467 R14 2.05122 -0.00058 0.00000 -0.00365 -0.00317 2.04805 R15 4.22951 -0.00120 0.00000 0.05249 0.05186 4.28137 R16 4.74995 -0.00052 0.00000 0.02843 0.02912 4.77906 R17 4.54571 -0.00036 0.00000 0.02298 0.02319 4.56891 R18 2.62612 0.00249 0.00000 -0.00507 -0.00511 2.62101 R19 2.05271 0.00021 0.00000 0.00029 0.00029 2.05300 R20 2.04726 0.00049 0.00000 0.00119 0.00129 2.04855 R21 2.05154 0.00041 0.00000 -0.00279 -0.00227 2.04927 R22 2.05125 0.00036 0.00000 0.00125 0.00125 2.05250 A1 2.07555 -0.00033 0.00000 -0.00403 -0.00452 2.07103 A2 2.11806 0.00090 0.00000 0.00927 0.00960 2.12766 A3 2.06176 -0.00046 0.00000 -0.00212 -0.00213 2.05963 A4 1.74017 -0.00029 0.00000 0.00394 0.00466 1.74484 A5 1.69106 0.00169 0.00000 0.03758 0.03658 1.72764 A6 2.09259 0.00012 0.00000 0.00217 0.00218 2.09476 A7 2.10330 -0.00040 0.00000 0.00269 0.00294 2.10624 A8 1.77260 0.00000 0.00000 0.00712 0.00578 1.77838 A9 1.98528 0.00023 0.00000 0.01047 0.00976 1.99504 A10 1.82567 0.00001 0.00000 0.00174 0.00217 1.82785 A11 1.59940 -0.00045 0.00000 -0.02752 -0.02699 1.57240 A12 1.95394 0.00031 0.00000 -0.03571 -0.03705 1.91688 A13 2.11620 0.00120 0.00000 0.01327 0.01297 2.12917 A14 2.06093 -0.00071 0.00000 -0.00371 -0.00356 2.05738 A15 1.78468 0.00117 0.00000 -0.01378 -0.01519 1.76949 A16 2.08112 -0.00041 0.00000 -0.00879 -0.00874 2.07237 A17 1.77335 -0.00031 0.00000 -0.01452 -0.01424 1.75911 A18 2.09562 -0.00017 0.00000 -0.00196 -0.00185 2.09377 A19 2.09837 -0.00019 0.00000 0.00421 0.00447 2.10283 A20 1.81760 -0.00020 0.00000 -0.01873 -0.01951 1.79809 A21 1.99322 0.00004 0.00000 0.00587 0.00549 1.99871 A22 1.80389 0.00045 0.00000 0.01453 0.01473 1.81862 A23 1.48643 0.00018 0.00000 0.03335 0.03376 1.52019 A24 1.90458 0.00059 0.00000 -0.00398 -0.00478 1.89980 A25 1.90096 -0.00051 0.00000 0.00754 0.00618 1.90713 A26 1.61315 0.00014 0.00000 -0.01446 -0.01411 1.59904 A27 1.77558 -0.00034 0.00000 -0.02052 -0.02101 1.75457 A28 1.28254 0.00024 0.00000 0.01036 0.01092 1.29346 A29 2.03295 0.00006 0.00000 -0.00311 -0.00352 2.02943 A30 2.08776 0.00042 0.00000 0.00223 0.00231 2.09007 A31 2.08860 0.00010 0.00000 0.00644 0.00685 2.09545 A32 2.01017 -0.00047 0.00000 -0.00116 -0.00167 2.00850 A33 1.90011 -0.00106 0.00000 0.00151 0.00026 1.90037 A34 1.54239 0.00065 0.00000 0.02644 0.02630 1.56869 A35 1.66867 -0.00089 0.00000 0.02892 0.02883 1.69750 A36 2.14882 0.00017 0.00000 -0.07537 -0.07543 2.07339 A37 1.31079 0.00044 0.00000 -0.00177 -0.00145 1.30934 A38 2.06938 0.00031 0.00000 0.02365 0.02295 2.09234 A39 2.09296 0.00074 0.00000 0.00239 0.00233 2.09529 A40 2.01403 -0.00079 0.00000 -0.00488 -0.00516 2.00887 A41 1.25957 -0.00036 0.00000 0.03450 0.03391 1.29348 A42 1.28599 -0.00007 0.00000 0.03344 0.03169 1.31768 D1 0.12343 0.00032 0.00000 -0.00509 -0.00535 0.11808 D2 2.76589 0.00027 0.00000 0.03280 0.03274 2.79863 D3 -1.87474 0.00025 0.00000 -0.01348 -0.01337 -1.88811 D4 3.00911 0.00071 0.00000 0.00863 0.00801 3.01712 D5 -0.63162 0.00065 0.00000 0.04651 0.04610 -0.58552 D6 1.01094 0.00064 0.00000 0.00023 -0.00001 1.01093 D7 0.03033 0.00004 0.00000 -0.01636 -0.01640 0.01394 D8 -2.87133 -0.00030 0.00000 -0.01872 -0.01833 -2.88967 D9 -0.94379 -0.00023 0.00000 -0.04688 -0.04666 -0.99045 D10 2.91797 0.00044 0.00000 -0.00303 -0.00347 2.91449 D11 0.01630 0.00010 0.00000 -0.00540 -0.00541 0.01089 D12 1.94384 0.00018 0.00000 -0.03356 -0.03374 1.91010 D13 1.08710 -0.00009 0.00000 -0.02906 -0.03000 1.05710 D14 -1.81456 -0.00042 0.00000 -0.03142 -0.03194 -1.84650 D15 0.11298 -0.00035 0.00000 -0.05958 -0.06026 0.05271 D16 2.96965 0.00043 0.00000 0.07587 0.07621 3.04586 D17 -1.21629 0.00034 0.00000 0.08467 0.08556 -1.13073 D18 -1.01175 0.00118 0.00000 0.08288 0.08270 -0.92905 D19 -3.12657 0.00033 0.00000 0.06995 0.06985 -3.05672 D20 3.08308 0.00104 0.00000 0.07638 0.07658 -3.12353 D21 0.96826 0.00019 0.00000 0.06345 0.06373 1.03198 D22 -3.00468 -0.00070 0.00000 -0.00809 -0.00762 -3.01229 D23 0.61986 0.00004 0.00000 -0.02882 -0.02865 0.59121 D24 -0.99920 -0.00037 0.00000 -0.00474 -0.00449 -1.00369 D25 -0.10573 -0.00040 0.00000 -0.00497 -0.00493 -0.11066 D26 -2.76438 0.00034 0.00000 -0.02570 -0.02596 -2.79034 D27 1.89975 -0.00007 0.00000 -0.00161 -0.00181 1.89794 D28 0.96013 0.00063 0.00000 0.05621 0.05604 1.01618 D29 3.09708 0.00018 0.00000 0.04127 0.04137 3.13845 D30 0.72774 -0.00031 0.00000 0.06758 0.06777 0.79551 D31 2.86594 0.00008 0.00000 0.06577 0.06580 2.93175 D32 2.93070 -0.00037 0.00000 0.06345 0.06335 2.99405 D33 -1.21428 0.00001 0.00000 0.06164 0.06138 -1.15290 D34 0.16203 -0.00047 0.00000 -0.08679 -0.08636 0.07567 D35 0.56874 0.00001 0.00000 -0.06641 -0.06714 0.50161 D36 -1.74785 0.00033 0.00000 -0.00720 -0.00708 -1.75493 D37 1.89558 -0.00002 0.00000 -0.05211 -0.05254 1.84305 D38 -0.30447 -0.00037 0.00000 -0.07372 -0.07256 -0.37703 D39 0.10223 0.00011 0.00000 -0.05334 -0.05333 0.04890 D40 -2.21436 0.00042 0.00000 0.00587 0.00672 -2.20764 D41 1.42908 0.00008 0.00000 -0.03904 -0.03873 1.39034 D42 -1.65764 -0.00051 0.00000 -0.07485 -0.07398 -1.73162 D43 -1.25093 -0.00003 0.00000 -0.05448 -0.05475 -1.30569 D44 2.71566 0.00028 0.00000 0.00473 0.00530 2.72096 D45 0.07591 -0.00006 0.00000 -0.04018 -0.04015 0.03575 D46 1.96396 -0.00052 0.00000 -0.09200 -0.09140 1.87256 D47 2.37067 -0.00004 0.00000 -0.07162 -0.07217 2.29850 D48 0.05407 0.00027 0.00000 -0.01241 -0.01211 0.04195 D49 -2.58568 -0.00007 0.00000 -0.05732 -0.05757 -2.64325 D50 0.65127 0.00050 0.00000 -0.03530 -0.03521 0.61606 D51 -1.49618 0.00085 0.00000 -0.00757 -0.00685 -1.50303 D52 2.10499 0.00061 0.00000 -0.02476 -0.02441 2.08058 D53 -0.50525 -0.00117 0.00000 -0.04421 -0.04289 -0.54814 D54 1.57537 -0.00205 0.00000 -0.04902 -0.04960 1.52577 D55 -2.04595 -0.00131 0.00000 -0.00452 -0.00469 -2.05064 Item Value Threshold Converged? Maximum Force 0.012096 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.136619 0.001800 NO RMS Displacement 0.036240 0.001200 NO Predicted change in Energy=-5.721670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831118 0.700671 0.271528 2 6 0 -1.105126 -0.464816 0.093575 3 1 0 -1.311651 1.655342 0.202418 4 1 0 -0.022644 -0.422453 -0.000799 5 1 0 -1.484872 -1.413988 0.455517 6 6 0 -3.239145 0.710950 0.250851 7 6 0 -3.977807 -0.444078 0.067916 8 1 0 -3.740037 1.673310 0.156219 9 1 0 -5.055529 -0.384440 -0.063032 10 1 0 -3.624029 -1.390724 0.459434 11 6 0 -3.219065 -1.226069 -1.918478 12 6 0 -1.833599 -1.163691 -1.935918 13 1 0 -3.713862 -2.181232 -1.766444 14 1 0 -3.802721 -0.486448 -2.454633 15 1 0 -1.335817 -0.351560 -2.454225 16 1 0 -1.246895 -2.071723 -1.831267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384591 0.000000 3 H 1.089045 2.132972 0.000000 4 H 2.146194 1.087414 2.453583 0.000000 5 H 2.150702 1.084498 3.084616 1.824686 0.000000 6 C 1.408216 2.441556 2.146965 3.419621 2.763100 7 C 2.441349 2.872870 3.396182 3.955820 2.702903 8 H 2.145529 3.393856 2.428892 4.270350 3.834939 9 H 3.418512 3.954323 4.271745 5.033414 3.752127 10 H 2.761118 2.708511 3.832972 3.757571 2.139287 11 C 3.230302 3.016057 4.054499 3.813188 2.945944 12 C 2.889406 2.266702 3.576570 2.752032 2.429654 13 H 4.000427 3.634729 4.936227 4.453751 3.239470 14 H 3.567692 3.710909 4.225235 4.507148 3.834282 15 H 2.963485 2.560728 3.329563 2.783658 3.101221 16 H 3.528347 2.511427 4.246302 2.751272 2.391365 6 7 8 9 10 6 C 0.000000 7 C 1.383177 0.000000 8 H 1.089030 2.132526 0.000000 9 H 2.144214 1.087285 2.452127 0.000000 10 H 2.146783 1.083783 3.081186 1.826136 0.000000 11 C 2.908338 2.265603 3.603079 2.742922 2.417762 12 C 3.204963 3.021724 4.007507 3.807331 2.999149 13 H 3.558026 2.540127 4.307529 2.816052 2.363791 14 H 3.011813 2.528972 3.388957 2.701794 3.056376 15 H 3.474049 3.653747 4.085926 4.422120 3.847751 16 H 4.005938 3.703242 4.918448 4.525403 3.370732 11 12 13 14 15 11 C 0.000000 12 C 1.386979 0.000000 13 H 1.086403 2.144644 0.000000 14 H 1.084046 2.145964 1.831335 0.000000 15 H 2.144392 1.084429 3.078285 2.470589 0.000000 16 H 2.147601 1.086138 2.470246 3.071470 1.831651 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 1.334658 -0.691557 -0.279112 2 6 0 0.458365 -1.426256 0.501542 3 1 0 1.896504 -1.204965 -1.058061 4 1 0 0.421879 -2.508905 0.406622 5 1 0 0.126266 -1.051010 1.463330 6 6 0 1.313695 0.716381 -0.297653 7 6 0 0.428151 1.446328 0.474465 8 1 0 1.852405 1.223215 -1.096964 9 1 0 0.356739 2.523733 0.346838 10 1 0 0.126466 1.088247 1.451884 11 6 0 -1.592548 0.672079 -0.196560 12 6 0 -1.554593 -0.713009 -0.258207 13 1 0 -2.090768 1.161244 0.635766 14 1 0 -1.536360 1.257893 -1.106956 15 1 0 -1.429362 -1.208017 -1.214905 16 1 0 -2.050141 -1.305236 0.505597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3438647 3.4624718 2.2577502 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0199482667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543799975 A.U. after 13 cycles Convg = 0.3358D-08 -V/T = 2.0103 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 -0.001545243 -0.000396949 -0.000248259 2 6 -0.000336884 0.000005557 -0.000708239 3 1 -0.000100179 0.000013807 -0.000130529 4 1 -0.000007675 0.000191450 -0.000076301 5 1 -0.000090226 0.000213665 -0.000200072 6 6 0.002000533 0.000689361 0.000130942 7 6 -0.000198719 -0.000678175 -0.000570411 8 1 -0.000030187 0.000040879 0.000086022 9 1 -0.000020871 -0.000111531 0.000174464 10 1 -0.000006667 -0.000241112 0.000097160 11 6 -0.000410088 0.000344983 0.000212063 12 6 0.000754812 -0.000343408 0.001004657 13 1 -0.000081566 -0.000049598 -0.000277852 14 1 -0.000007175 0.000375124 0.000274895 15 1 0.000150941 0.000002266 0.000119039 16 1 -0.000070806 -0.000056321 0.000112422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000533 RMS 0.000483380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001562555 RMS 0.000195303 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00098 0.00518 0.00554 0.00920 Eigenvalues --- 0.01116 0.01310 0.01485 0.01516 0.01723 Eigenvalues --- 0.01934 0.02167 0.02252 0.02898 0.03329 Eigenvalues --- 0.03519 0.03832 0.03984 0.04113 0.04584 Eigenvalues --- 0.06366 0.06641 0.06733 0.07412 0.07878 Eigenvalues --- 0.09254 0.10022 0.10910 0.21660 0.22729 Eigenvalues --- 0.25074 0.26051 0.27164 0.33140 0.33293 Eigenvalues --- 0.33551 0.33624 0.33812 0.33848 0.50759 Eigenvalues --- 0.51340 0.59173 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D49 D5 1 0.42404 0.38902 0.23476 -0.20608 0.20388 D44 A12 D23 D2 A24 1 0.19567 -0.18931 -0.18815 0.17066 -0.16757 RFO step: Lambda0=2.193506699D-05 Lambda=-3.17780811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04182080 RMS(Int)= 0.00149433 Iteration 2 RMS(Cart)= 0.00145577 RMS(Int)= 0.00056154 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00056154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61650 -0.00018 0.00000 -0.00969 -0.00936 2.60714 R2 2.05800 -0.00003 0.00000 -0.00014 -0.00014 2.05786 R3 2.66114 -0.00156 0.00000 -0.00314 -0.00301 2.65813 R4 5.60018 -0.00013 0.00000 0.05758 0.05715 5.65733 R5 2.05491 0.00001 0.00000 -0.00057 -0.00057 2.05434 R6 2.04940 -0.00002 0.00000 -0.00389 -0.00364 2.04577 R7 4.28345 -0.00046 0.00000 -0.02482 -0.02573 4.25772 R8 4.83908 -0.00032 0.00000 -0.03318 -0.03221 4.80686 R9 4.59138 -0.00028 0.00000 -0.00435 -0.00425 4.58713 R10 2.61382 0.00067 0.00000 0.00498 0.00561 2.61944 R11 2.05797 0.00004 0.00000 0.00030 0.00030 2.05827 R12 5.69150 -0.00001 0.00000 -0.09245 -0.09318 5.59833 R13 2.05467 -0.00001 0.00000 0.00014 0.00014 2.05481 R14 2.04805 0.00009 0.00000 0.00194 0.00244 2.05050 R15 4.28137 -0.00025 0.00000 0.04424 0.04307 4.32444 R16 4.77906 -0.00008 0.00000 0.02494 0.02604 4.80510 R17 4.56891 -0.00002 0.00000 0.01076 0.01090 4.57981 R18 2.62101 0.00030 0.00000 -0.00155 -0.00167 2.61934 R19 2.05300 0.00004 0.00000 -0.00044 -0.00044 2.05257 R20 2.04855 0.00013 0.00000 -0.00062 -0.00046 2.04809 R21 2.04927 0.00010 0.00000 0.00074 0.00074 2.05001 R22 2.05250 0.00002 0.00000 0.00004 0.00004 2.05254 A1 2.07103 -0.00002 0.00000 -0.00019 -0.00033 2.07070 A2 2.12766 0.00020 0.00000 0.00295 0.00259 2.13024 A3 2.05963 -0.00017 0.00000 -0.00360 -0.00319 2.05644 A4 1.74484 -0.00010 0.00000 -0.00652 -0.00597 1.73887 A5 1.72764 0.00030 0.00000 0.03565 0.03436 1.76200 A6 2.09476 -0.00006 0.00000 -0.00253 -0.00219 2.09258 A7 2.10624 -0.00004 0.00000 -0.00669 -0.00641 2.09983 A8 1.77838 0.00010 0.00000 0.01563 0.01475 1.79313 A9 1.99504 0.00006 0.00000 0.00501 0.00444 1.99948 A10 1.82785 -0.00007 0.00000 -0.01656 -0.01629 1.81156 A11 1.57240 -0.00015 0.00000 -0.04274 -0.04222 1.53019 A12 1.91688 0.00012 0.00000 0.00830 0.00750 1.92438 A13 2.12917 -0.00001 0.00000 -0.00177 -0.00207 2.12710 A14 2.05738 -0.00002 0.00000 0.00201 0.00225 2.05962 A15 1.76949 0.00004 0.00000 -0.03053 -0.03198 1.73750 A16 2.07237 0.00003 0.00000 0.00134 0.00128 2.07365 A17 1.75911 0.00000 0.00000 -0.00397 -0.00343 1.75568 A18 2.09377 0.00003 0.00000 0.00382 0.00407 2.09785 A19 2.10283 0.00000 0.00000 0.00700 0.00729 2.11012 A20 1.79809 -0.00010 0.00000 -0.02128 -0.02215 1.77593 A21 1.99871 -0.00006 0.00000 -0.00056 -0.00132 1.99739 A22 1.81862 0.00007 0.00000 0.01408 0.01430 1.83292 A23 1.52019 0.00008 0.00000 0.04236 0.04311 1.56330 A24 1.89980 0.00014 0.00000 -0.00685 -0.00808 1.89172 A25 1.90713 -0.00007 0.00000 -0.00962 -0.01150 1.89563 A26 1.59904 -0.00002 0.00000 -0.02590 -0.02539 1.57365 A27 1.75457 -0.00008 0.00000 -0.04286 -0.04350 1.71107 A28 1.29346 -0.00002 0.00000 0.00371 0.00468 1.29814 A29 2.02943 0.00008 0.00000 0.00272 0.00208 2.03151 A30 2.09007 0.00006 0.00000 0.00762 0.00750 2.09757 A31 2.09545 -0.00005 0.00000 0.00655 0.00654 2.10199 A32 2.00850 0.00002 0.00000 0.00516 0.00439 2.01289 A33 1.90037 -0.00015 0.00000 0.01313 0.01147 1.91184 A34 1.56869 0.00012 0.00000 0.01663 0.01692 1.58561 A35 1.69750 -0.00010 0.00000 0.04173 0.04110 1.73860 A36 2.07339 0.00005 0.00000 -0.01206 -0.01225 2.06114 A37 1.30934 0.00008 0.00000 -0.01134 -0.01065 1.29869 A38 2.09234 -0.00002 0.00000 -0.00945 -0.00939 2.08295 A39 2.09529 0.00005 0.00000 -0.00418 -0.00401 2.09128 A40 2.00887 -0.00003 0.00000 0.00361 0.00328 2.01215 A41 1.29348 0.00001 0.00000 0.04245 0.04145 1.33493 A42 1.31768 -0.00010 0.00000 -0.02481 -0.02585 1.29182 D1 0.11808 0.00006 0.00000 0.00184 0.00173 0.11980 D2 2.79863 -0.00003 0.00000 -0.00739 -0.00732 2.79130 D3 -1.88811 0.00011 0.00000 0.01246 0.01252 -1.87559 D4 3.01712 0.00010 0.00000 -0.00270 -0.00320 3.01392 D5 -0.58552 0.00001 0.00000 -0.01192 -0.01224 -0.59776 D6 1.01093 0.00015 0.00000 0.00793 0.00760 1.01853 D7 0.01394 -0.00004 0.00000 -0.01907 -0.01906 -0.00512 D8 -2.88967 -0.00008 0.00000 -0.02687 -0.02639 -2.91606 D9 -0.99045 -0.00006 0.00000 -0.04999 -0.04945 -1.03990 D10 2.91449 0.00002 0.00000 -0.02314 -0.02357 2.89092 D11 0.01089 -0.00002 0.00000 -0.03093 -0.03091 -0.02002 D12 1.91010 0.00000 0.00000 -0.05406 -0.05396 1.85615 D13 1.05710 0.00002 0.00000 -0.03573 -0.03625 1.02085 D14 -1.84650 -0.00002 0.00000 -0.04353 -0.04359 -1.89009 D15 0.05271 0.00000 0.00000 -0.06665 -0.06664 -0.01392 D16 3.04586 0.00004 0.00000 0.05712 0.05750 3.10336 D17 -1.13073 -0.00008 0.00000 0.06208 0.06280 -1.06793 D18 -0.92905 0.00014 0.00000 0.08058 0.08108 -0.84797 D19 -3.05672 0.00006 0.00000 0.07564 0.07580 -2.98092 D20 -3.12353 0.00019 0.00000 0.08343 0.08397 -3.03956 D21 1.03198 0.00012 0.00000 0.07849 0.07869 1.11067 D22 -3.01229 -0.00007 0.00000 -0.00700 -0.00640 -3.01869 D23 0.59121 0.00001 0.00000 -0.03224 -0.03185 0.55936 D24 -1.00369 -0.00004 0.00000 -0.00298 -0.00267 -1.00637 D25 -0.11066 -0.00004 0.00000 0.00094 0.00112 -0.10954 D26 -2.79034 0.00005 0.00000 -0.02430 -0.02433 -2.81467 D27 1.89794 0.00000 0.00000 0.00496 0.00484 1.90278 D28 1.01618 0.00008 0.00000 0.06506 0.06447 1.08064 D29 3.13845 0.00007 0.00000 0.05521 0.05507 -3.08967 D30 0.79551 0.00003 0.00000 0.08752 0.08718 0.88268 D31 2.93175 0.00007 0.00000 0.08218 0.08204 3.01379 D32 2.99405 0.00006 0.00000 0.08824 0.08770 3.08175 D33 -1.15290 0.00009 0.00000 0.08289 0.08257 -1.07033 D34 0.07567 -0.00019 0.00000 -0.09807 -0.09808 -0.02241 D35 0.50161 -0.00015 0.00000 -0.08114 -0.08176 0.41985 D36 -1.75493 -0.00011 0.00000 -0.09461 -0.09465 -1.84959 D37 1.84305 -0.00011 0.00000 -0.07067 -0.07124 1.77180 D38 -0.37703 -0.00021 0.00000 -0.08144 -0.08069 -0.45773 D39 0.04890 -0.00017 0.00000 -0.06452 -0.06437 -0.01547 D40 -2.20764 -0.00013 0.00000 -0.07799 -0.07727 -2.28491 D41 1.39034 -0.00013 0.00000 -0.05404 -0.05386 1.33648 D42 -1.73162 -0.00015 0.00000 -0.06289 -0.06226 -1.79388 D43 -1.30569 -0.00010 0.00000 -0.04596 -0.04594 -1.35163 D44 2.72096 -0.00007 0.00000 -0.05943 -0.05884 2.66212 D45 0.03575 -0.00007 0.00000 -0.03549 -0.03543 0.00033 D46 1.87256 -0.00021 0.00000 -0.11144 -0.11134 1.76122 D47 2.29850 -0.00017 0.00000 -0.09451 -0.09502 2.20347 D48 0.04195 -0.00013 0.00000 -0.10798 -0.10792 -0.06596 D49 -2.64325 -0.00013 0.00000 -0.08404 -0.08451 -2.72776 D50 0.61606 0.00011 0.00000 -0.04467 -0.04532 0.57074 D51 -1.50303 0.00020 0.00000 0.01018 0.01069 -1.49234 D52 2.08058 0.00013 0.00000 -0.03681 -0.03688 2.04370 D53 -0.54814 -0.00003 0.00000 -0.04054 -0.03990 -0.58804 D54 1.52577 -0.00016 0.00000 0.00118 0.00069 1.52646 D55 -2.05064 -0.00014 0.00000 -0.02338 -0.02334 -2.07399 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.170173 0.001800 NO RMS Displacement 0.041781 0.001200 NO Predicted change in Energy=-1.835160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843626 0.708112 0.255741 2 6 0 -1.106714 -0.445281 0.082400 3 1 0 -1.340118 1.668790 0.158577 4 1 0 -0.027562 -0.386299 -0.034929 5 1 0 -1.465670 -1.387432 0.476690 6 6 0 -3.250223 0.701598 0.260949 7 6 0 -3.977435 -0.465419 0.085924 8 1 0 -3.766408 1.657837 0.186873 9 1 0 -5.058903 -0.425290 -0.019727 10 1 0 -3.595808 -1.417996 0.438555 11 6 0 -3.209958 -1.192978 -1.943456 12 6 0 -1.824129 -1.197487 -1.916577 13 1 0 -3.761488 -2.120900 -1.822857 14 1 0 -3.746749 -0.396397 -2.445398 15 1 0 -1.279456 -0.429454 -2.455361 16 1 0 -1.289669 -2.132354 -1.774742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379639 0.000000 3 H 1.088973 2.128280 0.000000 4 H 2.140166 1.087112 2.446147 0.000000 5 H 2.140789 1.082573 3.075297 1.825425 0.000000 6 C 1.406622 2.437590 2.143465 3.414177 2.755943 7 C 2.441138 2.870794 3.393460 3.952513 2.704028 8 H 2.145649 3.392344 2.426480 4.266926 3.827670 9 H 3.420305 3.953559 4.271571 5.031514 3.752795 10 H 2.761141 2.696037 3.833376 3.744458 2.130699 11 C 3.212082 3.014428 4.013049 3.797479 2.989558 12 C 2.889750 2.253088 3.571564 2.725120 2.427406 13 H 4.000259 3.672265 4.914353 4.488622 3.331166 14 H 3.483959 3.655399 4.103360 4.432022 3.837196 15 H 2.993730 2.543682 3.352459 2.725361 3.090197 16 H 3.535248 2.515684 4.264852 2.769219 2.377989 6 7 8 9 10 6 C 0.000000 7 C 1.386146 0.000000 8 H 1.089187 2.136104 0.000000 9 H 2.149413 1.087357 2.460212 0.000000 10 H 2.154913 1.085076 3.090825 1.826509 0.000000 11 C 2.906964 2.288394 3.602095 2.776450 2.423529 12 C 3.222093 3.030291 4.043492 3.828588 2.955355 13 H 3.545438 2.535882 4.279941 2.794576 2.373922 14 H 2.962507 2.542749 3.339029 2.757981 3.063272 15 H 3.541403 3.706550 4.186062 4.496281 3.836334 16 H 4.002386 3.669447 4.934341 4.494582 3.275252 11 12 13 14 15 11 C 0.000000 12 C 1.386097 0.000000 13 H 1.086172 2.148217 0.000000 14 H 1.083805 2.148922 1.833491 0.000000 15 H 2.138189 1.084818 3.069452 2.467535 0.000000 16 H 2.144388 1.086159 2.472314 3.082299 1.833907 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 -1.293634 0.744066 -0.291856 2 6 0 -0.395117 1.442665 0.487907 3 1 0 -1.812352 1.271985 -1.090665 4 1 0 -0.300090 2.519438 0.372400 5 1 0 -0.110951 1.067862 1.462964 6 6 0 -1.348849 -0.661470 -0.289816 7 6 0 -0.497978 -1.426282 0.492796 8 1 0 -1.922625 -1.151938 -1.075024 9 1 0 -0.484947 -2.508650 0.389578 10 1 0 -0.145978 -1.062523 1.452570 11 6 0 1.556749 -0.735862 -0.240801 12 6 0 1.593517 0.649487 -0.213954 13 1 0 2.034652 -1.310186 0.547570 14 1 0 1.413001 -1.263218 -1.176678 15 1 0 1.538887 1.200919 -1.146567 16 1 0 2.102279 1.160684 0.598192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3454347 3.4604340 2.2590810 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0741526502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543751433 A.U. after 14 cycles Convg = 0.6416D-08 -V/T = 2.0103 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 -0.001639209 0.003745765 -0.000008837 2 6 0.002332851 -0.001598496 -0.000788345 3 1 0.000017569 0.000239086 0.000201009 4 1 0.000193467 -0.000235246 0.000224620 5 1 -0.000199171 -0.001447986 -0.000186864 6 6 -0.001782319 -0.003121833 0.000219668 7 6 0.001697126 0.001668364 0.000140346 8 1 -0.000116886 -0.000298844 -0.000194653 9 1 0.000081313 0.000248368 -0.000113442 10 1 -0.000252129 0.001112675 0.000247278 11 6 -0.000771510 -0.000335702 0.001891616 12 6 -0.000714869 0.000355417 -0.001275751 13 1 -0.000126536 0.000137081 0.000086272 14 1 0.000376766 -0.000390810 -0.001145502 15 1 0.000837760 0.000107644 0.001366605 16 1 0.000065777 -0.000185483 -0.000664020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745765 RMS 0.001111013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002958311 RMS 0.000463398 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03721 0.00175 0.00465 0.00690 0.00916 Eigenvalues --- 0.01110 0.01330 0.01490 0.01577 0.01731 Eigenvalues --- 0.01960 0.02186 0.02245 0.02830 0.03336 Eigenvalues --- 0.03602 0.03868 0.04039 0.04110 0.04685 Eigenvalues --- 0.06362 0.06669 0.06766 0.07420 0.07893 Eigenvalues --- 0.09266 0.10049 0.10936 0.22078 0.22857 Eigenvalues --- 0.25103 0.26122 0.27237 0.33140 0.33295 Eigenvalues --- 0.33552 0.33625 0.33812 0.33848 0.50983 Eigenvalues --- 0.51576 0.59204 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 D49 1 -0.42467 -0.38200 -0.22415 -0.20684 0.20431 D44 A12 R8 D23 D2 1 -0.19824 0.19781 -0.18241 0.18181 -0.17441 RFO step: Lambda0=2.988740633D-09 Lambda=-2.77259727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01156449 RMS(Int)= 0.00014992 Iteration 2 RMS(Cart)= 0.00012887 RMS(Int)= 0.00007349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60714 0.00296 0.00000 0.00755 0.00747 2.61461 R2 2.05786 0.00020 0.00000 0.00024 0.00024 2.05810 R3 2.65813 0.00046 0.00000 0.00148 0.00157 2.65970 R4 5.65733 0.00053 0.00000 -0.03193 -0.03193 5.62540 R5 2.05434 0.00016 0.00000 0.00045 0.00045 2.05479 R6 2.04577 0.00081 0.00000 0.00341 0.00340 2.04917 R7 4.25772 0.00002 0.00000 0.02702 0.02694 4.28466 R8 4.80686 -0.00045 0.00000 -0.01280 -0.01270 4.79416 R9 4.58713 -0.00006 0.00000 -0.00861 -0.00861 4.57852 R10 2.61944 -0.00230 0.00000 -0.00663 -0.00660 2.61283 R11 2.05827 -0.00019 0.00000 -0.00023 -0.00023 2.05803 R12 5.59833 -0.00040 0.00000 0.02268 0.02267 5.62100 R13 2.05481 -0.00006 0.00000 -0.00016 -0.00016 2.05465 R14 2.05050 -0.00051 0.00000 -0.00245 -0.00243 2.04806 R15 4.32444 0.00007 0.00000 -0.02308 -0.02316 4.30128 R16 4.80510 0.00013 0.00000 -0.00158 -0.00146 4.80364 R17 4.57981 0.00008 0.00000 0.00801 0.00799 4.58780 R18 2.61934 0.00042 0.00000 0.00007 -0.00001 2.61933 R19 2.05257 -0.00004 0.00000 -0.00002 -0.00002 2.05255 R20 2.04809 -0.00014 0.00000 0.00078 0.00075 2.04884 R21 2.05001 0.00018 0.00000 -0.00124 -0.00125 2.04876 R22 2.05254 0.00010 0.00000 0.00043 0.00043 2.05297 A1 2.07070 0.00009 0.00000 0.00055 0.00053 2.07123 A2 2.13024 -0.00040 0.00000 -0.00039 -0.00045 2.12980 A3 2.05644 0.00032 0.00000 0.00124 0.00129 2.05773 A4 1.73887 0.00027 0.00000 0.00735 0.00742 1.74629 A5 1.76200 -0.00013 0.00000 -0.00817 -0.00826 1.75374 A6 2.09258 0.00033 0.00000 0.00187 0.00189 2.09447 A7 2.09983 -0.00004 0.00000 0.00654 0.00641 2.10625 A8 1.79313 -0.00045 0.00000 -0.00709 -0.00711 1.78601 A9 1.99948 -0.00014 0.00000 -0.00196 -0.00199 1.99749 A10 1.81156 0.00029 0.00000 0.01037 0.01035 1.82191 A11 1.53019 0.00019 0.00000 0.01342 0.01347 1.54366 A12 1.92438 -0.00014 0.00000 -0.01567 -0.01568 1.90870 A13 2.12710 0.00049 0.00000 0.00255 0.00250 2.12960 A14 2.05962 -0.00019 0.00000 -0.00146 -0.00141 2.05821 A15 1.73750 0.00018 0.00000 0.00986 0.00979 1.74729 A16 2.07365 -0.00031 0.00000 -0.00240 -0.00241 2.07125 A17 1.75568 -0.00028 0.00000 -0.00678 -0.00674 1.74893 A18 2.09785 -0.00033 0.00000 -0.00265 -0.00262 2.09522 A19 2.11012 0.00013 0.00000 -0.00425 -0.00432 2.10580 A20 1.77593 0.00033 0.00000 0.00716 0.00713 1.78306 A21 1.99739 0.00009 0.00000 0.00104 0.00097 1.99836 A22 1.83292 -0.00011 0.00000 -0.00808 -0.00809 1.82483 A23 1.56330 -0.00015 0.00000 -0.01369 -0.01366 1.54964 A24 1.89172 0.00005 0.00000 0.01431 0.01429 1.90601 A25 1.89563 0.00000 0.00000 0.00739 0.00726 1.90289 A26 1.57365 0.00023 0.00000 0.00853 0.00856 1.58221 A27 1.71107 0.00006 0.00000 0.01317 0.01316 1.72423 A28 1.29814 0.00032 0.00000 0.00377 0.00381 1.30195 A29 2.03151 -0.00006 0.00000 0.00824 0.00827 2.03977 A30 2.09757 0.00000 0.00000 -0.00173 -0.00179 2.09578 A31 2.10199 0.00007 0.00000 -0.00778 -0.00796 2.09403 A32 2.01289 -0.00020 0.00000 -0.00079 -0.00094 2.01195 A33 1.91184 0.00014 0.00000 -0.00570 -0.00574 1.90610 A34 1.58561 -0.00013 0.00000 0.00095 0.00092 1.58653 A35 1.73860 0.00010 0.00000 -0.01036 -0.01032 1.72828 A36 2.06114 -0.00014 0.00000 -0.01802 -0.01795 2.04319 A37 1.29869 -0.00027 0.00000 0.00462 0.00460 1.30329 A38 2.08295 0.00018 0.00000 0.01312 0.01289 2.09584 A39 2.09128 0.00007 0.00000 0.00137 0.00139 2.09267 A40 2.01215 -0.00014 0.00000 -0.00355 -0.00366 2.00849 A41 1.33493 -0.00017 0.00000 -0.01549 -0.01555 1.31938 A42 1.29182 0.00027 0.00000 0.02187 0.02178 1.31360 D1 0.11980 -0.00005 0.00000 -0.00404 -0.00404 0.11576 D2 2.79130 0.00026 0.00000 0.01105 0.01106 2.80236 D3 -1.87559 -0.00026 0.00000 -0.01287 -0.01283 -1.88842 D4 3.01392 0.00001 0.00000 0.00273 0.00272 3.01664 D5 -0.59776 0.00033 0.00000 0.01782 0.01782 -0.57995 D6 1.01853 -0.00019 0.00000 -0.00609 -0.00607 1.01246 D7 -0.00512 0.00006 0.00000 0.00473 0.00474 -0.00038 D8 -2.91606 0.00016 0.00000 0.01154 0.01157 -2.90449 D9 -1.03990 -0.00012 0.00000 0.00904 0.00907 -1.03083 D10 2.89092 0.00010 0.00000 0.01136 0.01135 2.90227 D11 -0.02002 0.00020 0.00000 0.01818 0.01818 -0.00184 D12 1.85615 -0.00009 0.00000 0.01567 0.01568 1.87183 D13 1.02085 -0.00026 0.00000 0.00718 0.00713 1.02798 D14 -1.89009 -0.00016 0.00000 0.01400 0.01396 -1.87613 D15 -0.01392 -0.00045 0.00000 0.01149 0.01146 -0.00247 D16 3.10336 0.00035 0.00000 -0.00257 -0.00253 3.10083 D17 -1.06793 0.00073 0.00000 -0.00142 -0.00135 -1.06928 D18 -0.84797 0.00026 0.00000 -0.01420 -0.01421 -0.86218 D19 -2.98092 0.00021 0.00000 -0.01473 -0.01473 -2.99564 D20 -3.03956 -0.00004 0.00000 -0.01773 -0.01770 -3.05726 D21 1.11067 -0.00009 0.00000 -0.01825 -0.01822 1.09245 D22 -3.01869 0.00001 0.00000 0.00323 0.00323 -3.01546 D23 0.55936 0.00030 0.00000 0.01855 0.01855 0.57792 D24 -1.00637 -0.00004 0.00000 -0.00300 -0.00303 -1.00940 D25 -0.10954 -0.00007 0.00000 -0.00352 -0.00351 -0.11305 D26 -2.81467 0.00022 0.00000 0.01181 0.01181 -2.80286 D27 1.90278 -0.00012 0.00000 -0.00974 -0.00977 1.89301 D28 1.08064 0.00051 0.00000 -0.00582 -0.00587 1.07477 D29 -3.08967 0.00028 0.00000 -0.00632 -0.00636 -3.09603 D30 0.88268 0.00015 0.00000 -0.01715 -0.01720 0.86549 D31 3.01379 0.00024 0.00000 -0.01402 -0.01402 2.99977 D32 3.08175 -0.00011 0.00000 -0.02034 -0.02041 3.06135 D33 -1.07033 -0.00002 0.00000 -0.01721 -0.01723 -1.08756 D34 -0.02241 0.00036 0.00000 0.02042 0.02045 -0.00196 D35 0.41985 0.00058 0.00000 0.01879 0.01876 0.43861 D36 -1.84959 0.00056 0.00000 0.04293 0.04300 -1.80659 D37 1.77180 0.00034 0.00000 0.01849 0.01844 1.79024 D38 -0.45773 0.00048 0.00000 0.01749 0.01754 -0.44019 D39 -0.01547 0.00070 0.00000 0.01585 0.01585 0.00038 D40 -2.28491 0.00067 0.00000 0.04000 0.04009 -2.24482 D41 1.33648 0.00045 0.00000 0.01555 0.01553 1.35201 D42 -1.79388 0.00007 0.00000 0.00570 0.00577 -1.78812 D43 -1.35163 0.00029 0.00000 0.00407 0.00408 -1.34755 D44 2.66212 0.00027 0.00000 0.02821 0.02832 2.69044 D45 0.00033 0.00004 0.00000 0.00377 0.00376 0.00408 D46 1.76122 0.00049 0.00000 0.03461 0.03457 1.79579 D47 2.20347 0.00071 0.00000 0.03297 0.03288 2.23636 D48 -0.06596 0.00068 0.00000 0.05711 0.05712 -0.00884 D49 -2.72776 0.00046 0.00000 0.03267 0.03256 -2.69520 D50 0.57074 -0.00041 0.00000 0.00683 0.00692 0.57766 D51 -1.49234 -0.00049 0.00000 -0.01318 -0.01298 -1.50532 D52 2.04370 -0.00014 0.00000 0.01450 0.01459 2.05829 D53 -0.58804 -0.00075 0.00000 0.00444 0.00422 -0.58382 D54 1.52646 -0.00056 0.00000 -0.01609 -0.01641 1.51005 D55 -2.07399 -0.00030 0.00000 0.00833 0.00809 -2.06589 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.042448 0.001800 NO RMS Displacement 0.011563 0.001200 NO Predicted change in Energy=-1.420930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840945 0.708928 0.260126 2 6 0 -1.100844 -0.447264 0.087512 3 1 0 -1.336075 1.670166 0.174853 4 1 0 -0.020439 -0.390153 -0.021064 5 1 0 -1.464722 -1.398044 0.460979 6 6 0 -3.248375 0.701699 0.257065 7 6 0 -3.975073 -0.461317 0.080916 8 1 0 -3.763164 1.657579 0.171358 9 1 0 -5.055363 -0.416199 -0.033539 10 1 0 -3.601827 -1.407955 0.453958 11 6 0 -3.216740 -1.200055 -1.934031 12 6 0 -1.830693 -1.193396 -1.925310 13 1 0 -3.757440 -2.133762 -1.809205 14 1 0 -3.759022 -0.416680 -2.451467 15 1 0 -1.287751 -0.410228 -2.442282 16 1 0 -1.285444 -2.124271 -1.797205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383591 0.000000 3 H 1.089102 2.132246 0.000000 4 H 2.145062 1.087348 2.452386 0.000000 5 H 2.149701 1.084374 3.084206 1.825970 0.000000 6 C 1.407453 2.441466 2.145129 3.418929 2.762593 7 C 2.440511 2.874271 3.393575 3.956589 2.706246 8 H 2.145400 3.394899 2.427123 4.270623 3.834520 9 H 3.418280 3.956493 4.269596 5.035007 3.755165 10 H 2.760339 2.704094 3.832278 3.753386 2.137139 11 C 3.217352 3.021646 4.027711 3.812050 2.974027 12 C 2.897426 2.267343 3.585431 2.747431 2.422848 13 H 4.004494 3.674141 4.926394 4.494753 3.309316 14 H 3.506958 3.676039 4.138013 4.459212 3.835262 15 H 2.976835 2.536959 3.343616 2.732907 3.071811 16 H 3.545167 2.529543 4.276602 2.786051 2.378853 6 7 8 9 10 6 C 0.000000 7 C 1.382651 0.000000 8 H 1.089063 2.131386 0.000000 9 H 2.144610 1.087273 2.452003 0.000000 10 H 2.148100 1.083788 3.082757 1.825924 0.000000 11 C 2.901477 2.276141 3.591283 2.758049 2.427757 12 C 3.219312 3.026425 4.032185 3.818551 2.973864 13 H 3.545202 2.533179 4.277491 2.790630 2.381789 14 H 2.974505 2.541975 3.343916 2.743516 3.073895 15 H 3.516661 3.686576 4.151458 4.471799 3.839089 16 H 4.007397 3.677889 4.931199 4.498924 3.308545 11 12 13 14 15 11 C 0.000000 12 C 1.386090 0.000000 13 H 1.086161 2.147119 0.000000 14 H 1.084199 2.144431 1.833269 0.000000 15 H 2.145494 1.084158 3.077453 2.471297 0.000000 16 H 2.145415 1.086387 2.472044 3.076121 1.831413 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 -1.314583 0.715900 -0.290260 2 6 0 -0.430649 1.440118 0.489800 3 1 0 -1.855587 1.231324 -1.082596 4 1 0 -0.366323 2.519880 0.378880 5 1 0 -0.115584 1.068945 1.458733 6 6 0 -1.330260 -0.691465 -0.289820 7 6 0 -0.462853 -1.433972 0.489932 8 1 0 -1.883915 -1.195633 -1.080604 9 1 0 -0.421115 -2.514829 0.379622 10 1 0 -0.138246 -1.068073 1.457064 11 6 0 1.570544 -0.706656 -0.229180 12 6 0 1.581891 0.679383 -0.225610 13 1 0 2.062964 -1.257142 0.567208 14 1 0 1.458607 -1.245110 -1.163538 15 1 0 1.487196 1.226013 -1.157074 16 1 0 2.087458 1.214773 0.573137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398406 3.4591429 2.2560349 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9870048622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543893146 A.U. after 12 cycles Convg = 0.3829D-08 -V/T = 2.0103 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 -0.000088226 -0.000200372 0.000072836 2 6 -0.000209853 0.000109965 0.000021310 3 1 0.000023725 -0.000029479 0.000043352 4 1 -0.000017824 0.000021387 0.000016429 5 1 0.000028213 0.000236235 -0.000016698 6 6 0.000455653 0.000171617 -0.000003567 7 6 -0.000165592 -0.000127852 -0.000106975 8 1 0.000026145 0.000033311 -0.000034947 9 1 -0.000021226 0.000003320 -0.000017897 10 1 0.000055875 -0.000180584 -0.000019333 11 6 0.000085925 0.000420376 0.000206667 12 6 0.000043459 -0.000406919 -0.000075279 13 1 0.000007727 -0.000025394 -0.000095306 14 1 -0.000147612 -0.000163407 -0.000041217 15 1 -0.000091027 0.000120092 0.000010543 16 1 0.000014638 0.000017705 0.000040082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455653 RMS 0.000143479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261423 RMS 0.000055962 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03189 0.00137 0.00486 0.00617 0.00909 Eigenvalues --- 0.01089 0.01342 0.01494 0.01567 0.01699 Eigenvalues --- 0.01947 0.02158 0.02203 0.02346 0.03317 Eigenvalues --- 0.03647 0.03790 0.04012 0.04115 0.04817 Eigenvalues --- 0.06375 0.06660 0.06798 0.07430 0.07888 Eigenvalues --- 0.09276 0.10018 0.10934 0.22410 0.22928 Eigenvalues --- 0.25131 0.26170 0.27278 0.33140 0.33294 Eigenvalues --- 0.33552 0.33625 0.33812 0.33848 0.51076 Eigenvalues --- 0.51559 0.59245 Eigenvectors required to have negative eigenvalues: R7 R15 D49 D44 D5 1 -0.41425 -0.38138 0.22105 -0.21323 -0.20733 R3 D23 A12 D2 D52 1 -0.20327 0.18503 0.18310 -0.18096 0.17653 RFO step: Lambda0=3.043828498D-07 Lambda=-1.04429656D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471481 RMS(Int)= 0.00002317 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61461 -0.00024 0.00000 -0.00181 -0.00180 2.61281 R2 2.05810 -0.00002 0.00000 -0.00005 -0.00005 2.05805 R3 2.65970 -0.00026 0.00000 -0.00100 -0.00101 2.65869 R4 5.62540 -0.00004 0.00000 -0.01013 -0.01014 5.61527 R5 2.05479 -0.00002 0.00000 -0.00014 -0.00014 2.05465 R6 2.04917 -0.00014 0.00000 -0.00162 -0.00161 2.04756 R7 4.28466 0.00004 0.00000 0.00885 0.00883 4.29349 R8 4.79416 0.00003 0.00000 0.00260 0.00260 4.79676 R9 4.57852 -0.00002 0.00000 0.00161 0.00162 4.58014 R10 2.61283 0.00020 0.00000 0.00124 0.00125 2.61408 R11 2.05803 0.00002 0.00000 0.00012 0.00012 2.05815 R12 5.62100 0.00010 0.00000 0.01055 0.01055 5.63155 R13 2.05465 0.00002 0.00000 0.00010 0.00010 2.05475 R14 2.04806 0.00011 0.00000 0.00118 0.00119 2.04925 R15 4.30128 -0.00009 0.00000 -0.00484 -0.00485 4.29643 R16 4.80364 -0.00005 0.00000 -0.00402 -0.00401 4.79962 R17 4.58780 -0.00002 0.00000 -0.00300 -0.00299 4.58480 R18 2.61933 -0.00004 0.00000 -0.00042 -0.00041 2.61892 R19 2.05255 0.00001 0.00000 0.00045 0.00045 2.05300 R20 2.04884 -0.00003 0.00000 -0.00030 -0.00029 2.04855 R21 2.04876 0.00003 0.00000 0.00022 0.00024 2.04900 R22 2.05297 0.00000 0.00000 -0.00039 -0.00039 2.05258 A1 2.07123 0.00000 0.00000 0.00032 0.00032 2.07155 A2 2.12980 -0.00001 0.00000 -0.00050 -0.00050 2.12930 A3 2.05773 0.00001 0.00000 0.00043 0.00043 2.05817 A4 1.74629 0.00000 0.00000 0.00206 0.00207 1.74836 A5 1.75374 -0.00003 0.00000 -0.00538 -0.00540 1.74834 A6 2.09447 -0.00003 0.00000 0.00077 0.00077 2.09524 A7 2.10625 0.00000 0.00000 -0.00167 -0.00167 2.10458 A8 1.78601 0.00006 0.00000 -0.00108 -0.00109 1.78493 A9 1.99749 0.00002 0.00000 0.00150 0.00150 1.99899 A10 1.82191 -0.00001 0.00000 0.00243 0.00243 1.82434 A11 1.54366 0.00001 0.00000 0.00635 0.00636 1.55002 A12 1.90870 0.00001 0.00000 -0.00178 -0.00181 1.90689 A13 2.12960 0.00004 0.00000 0.00113 0.00113 2.13073 A14 2.05821 -0.00003 0.00000 -0.00063 -0.00062 2.05759 A15 1.74729 0.00007 0.00000 0.00578 0.00576 1.75306 A16 2.07125 -0.00001 0.00000 -0.00067 -0.00067 2.07058 A17 1.74893 0.00000 0.00000 -0.00128 -0.00127 1.74766 A18 2.09522 0.00003 0.00000 -0.00064 -0.00064 2.09458 A19 2.10580 -0.00003 0.00000 0.00120 0.00120 2.10700 A20 1.78306 -0.00003 0.00000 0.00175 0.00174 1.78480 A21 1.99836 0.00001 0.00000 -0.00052 -0.00052 1.99784 A22 1.82483 0.00000 0.00000 -0.00222 -0.00223 1.82260 A23 1.54964 -0.00003 0.00000 -0.00636 -0.00635 1.54329 A24 1.90601 0.00000 0.00000 -0.00051 -0.00054 1.90547 A25 1.90289 -0.00001 0.00000 0.00134 0.00133 1.90423 A26 1.58221 0.00000 0.00000 0.00501 0.00502 1.58723 A27 1.72423 -0.00002 0.00000 0.00440 0.00440 1.72864 A28 1.30195 -0.00002 0.00000 0.00107 0.00109 1.30304 A29 2.03977 0.00004 0.00000 -0.00056 -0.00059 2.03918 A30 2.09578 -0.00001 0.00000 -0.00251 -0.00252 2.09326 A31 2.09403 0.00007 0.00000 0.00343 0.00342 2.09745 A32 2.01195 -0.00007 0.00000 -0.00399 -0.00400 2.00795 A33 1.90610 -0.00003 0.00000 -0.00152 -0.00154 1.90456 A34 1.58653 0.00002 0.00000 -0.00398 -0.00397 1.58256 A35 1.72828 -0.00002 0.00000 -0.00451 -0.00451 1.72377 A36 2.04319 -0.00003 0.00000 -0.00215 -0.00219 2.04100 A37 1.30329 0.00005 0.00000 0.00007 0.00008 1.30337 A38 2.09584 -0.00005 0.00000 -0.00248 -0.00250 2.09334 A39 2.09267 0.00002 0.00000 0.00260 0.00259 2.09526 A40 2.00849 0.00003 0.00000 0.00381 0.00380 2.01229 A41 1.31938 -0.00005 0.00000 -0.00481 -0.00482 1.31455 A42 1.31360 0.00002 0.00000 0.00684 0.00683 1.32043 D1 0.11576 0.00001 0.00000 -0.00078 -0.00078 0.11498 D2 2.80236 -0.00004 0.00000 0.00114 0.00114 2.80350 D3 -1.88842 -0.00001 0.00000 -0.00345 -0.00344 -1.89185 D4 3.01664 0.00001 0.00000 0.00051 0.00051 3.01715 D5 -0.57995 -0.00004 0.00000 0.00243 0.00243 -0.57752 D6 1.01246 -0.00001 0.00000 -0.00215 -0.00214 1.01032 D7 -0.00038 0.00001 0.00000 0.00273 0.00273 0.00235 D8 -2.90449 0.00000 0.00000 0.00360 0.00360 -2.90089 D9 -1.03083 0.00003 0.00000 0.00539 0.00540 -1.02543 D10 2.90227 0.00001 0.00000 0.00400 0.00400 2.90627 D11 -0.00184 -0.00001 0.00000 0.00487 0.00487 0.00303 D12 1.87183 0.00003 0.00000 0.00667 0.00667 1.87850 D13 1.02798 0.00002 0.00000 0.00470 0.00470 1.03267 D14 -1.87613 0.00001 0.00000 0.00557 0.00557 -1.87057 D15 -0.00247 0.00004 0.00000 0.00737 0.00736 0.00490 D16 3.10083 -0.00006 0.00000 -0.00753 -0.00753 3.09330 D17 -1.06928 -0.00005 0.00000 -0.00812 -0.00812 -1.07740 D18 -0.86218 0.00000 0.00000 -0.00620 -0.00621 -0.86838 D19 -2.99564 -0.00003 0.00000 -0.00699 -0.00699 -3.00263 D20 -3.05726 0.00001 0.00000 -0.00766 -0.00766 -3.06493 D21 1.09245 -0.00001 0.00000 -0.00845 -0.00845 1.08401 D22 -3.01546 -0.00001 0.00000 0.00042 0.00043 -3.01503 D23 0.57792 -0.00003 0.00000 0.00046 0.00046 0.57838 D24 -1.00940 -0.00002 0.00000 -0.00142 -0.00142 -1.01082 D25 -0.11305 0.00000 0.00000 -0.00044 -0.00044 -0.11349 D26 -2.80286 -0.00002 0.00000 -0.00041 -0.00041 -2.80327 D27 1.89301 -0.00001 0.00000 -0.00228 -0.00229 1.89072 D28 1.07477 -0.00006 0.00000 -0.00911 -0.00912 1.06565 D29 -3.09603 -0.00007 0.00000 -0.00835 -0.00835 -3.10438 D30 0.86549 -0.00003 0.00000 -0.00727 -0.00727 0.85822 D31 2.99977 -0.00004 0.00000 -0.00759 -0.00759 2.99218 D32 3.06135 -0.00001 0.00000 -0.00817 -0.00817 3.05317 D33 -1.08756 -0.00002 0.00000 -0.00849 -0.00849 -1.09605 D34 -0.00196 -0.00006 0.00000 0.00728 0.00728 0.00532 D35 0.43861 -0.00009 0.00000 0.00488 0.00487 0.44348 D36 -1.80659 0.00000 0.00000 0.01332 0.01331 -1.79327 D37 1.79024 -0.00004 0.00000 0.00255 0.00254 1.79278 D38 -0.44019 -0.00008 0.00000 0.00495 0.00495 -0.43524 D39 0.00038 -0.00012 0.00000 0.00255 0.00255 0.00293 D40 -2.24482 -0.00003 0.00000 0.01099 0.01098 -2.23383 D41 1.35201 -0.00006 0.00000 0.00022 0.00021 1.35222 D42 -1.78812 -0.00004 0.00000 0.00132 0.00133 -1.78679 D43 -1.34755 -0.00008 0.00000 -0.00108 -0.00108 -1.34863 D44 2.69044 0.00001 0.00000 0.00736 0.00736 2.69780 D45 0.00408 -0.00002 0.00000 -0.00341 -0.00341 0.00067 D46 1.79579 -0.00001 0.00000 0.01019 0.01020 1.80599 D47 2.23636 -0.00004 0.00000 0.00779 0.00780 2.24415 D48 -0.00884 0.00005 0.00000 0.01623 0.01623 0.00739 D49 -2.69520 0.00001 0.00000 0.00546 0.00547 -2.68973 D50 0.57766 0.00010 0.00000 0.00786 0.00783 0.58550 D51 -1.50532 0.00004 0.00000 -0.00118 -0.00120 -1.50652 D52 2.05829 0.00006 0.00000 0.00704 0.00702 2.06531 D53 -0.58382 0.00010 0.00000 0.00845 0.00845 -0.57537 D54 1.51005 0.00001 0.00000 -0.00259 -0.00257 1.50748 D55 -2.06589 0.00004 0.00000 0.00749 0.00750 -2.05839 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.019364 0.001800 NO RMS Displacement 0.004714 0.001200 NO Predicted change in Energy=-5.082422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838319 0.708426 0.262160 2 6 0 -1.099901 -0.447709 0.089599 3 1 0 -1.332015 1.669220 0.180839 4 1 0 -0.019158 -0.392784 -0.015950 5 1 0 -1.468182 -1.397373 0.459094 6 6 0 -3.245210 0.702427 0.255691 7 6 0 -3.974177 -0.459898 0.079179 8 1 0 -3.758378 1.658956 0.166743 9 1 0 -5.054099 -0.412037 -0.038116 10 1 0 -3.604713 -1.407914 0.454303 11 6 0 -3.218313 -1.203149 -1.932133 12 6 0 -1.832492 -1.191817 -1.928240 13 1 0 -3.753151 -2.140452 -1.806941 14 1 0 -3.768112 -0.426926 -2.452085 15 1 0 -1.296348 -0.400859 -2.440689 16 1 0 -1.281348 -2.119061 -1.800794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382637 0.000000 3 H 1.089074 2.131570 0.000000 4 H 2.144611 1.087274 2.452383 0.000000 5 H 2.147131 1.083521 3.082200 1.826071 0.000000 6 C 1.406919 2.439826 2.144902 3.417702 2.758326 7 C 2.441383 2.874320 3.394775 3.956732 2.702444 8 H 2.144583 3.392858 2.426425 4.269049 3.830354 9 H 3.418602 3.956420 4.270067 5.035027 3.751920 10 H 2.763325 2.707229 3.835192 3.756040 2.136563 11 C 3.220781 3.024196 4.034015 3.816156 2.969622 12 C 2.899795 2.272017 3.589460 2.753814 2.423704 13 H 4.007976 3.674504 4.932218 4.494964 3.302752 14 H 3.518558 3.685097 4.154598 4.471082 3.834894 15 H 2.971472 2.538336 3.340496 2.740555 3.071044 16 H 3.544104 2.529807 4.275571 2.785467 2.379671 6 7 8 9 10 6 C 0.000000 7 C 1.383311 0.000000 8 H 1.089128 2.131614 0.000000 9 H 2.144861 1.087327 2.451504 0.000000 10 H 2.149937 1.084415 3.084153 1.826189 0.000000 11 C 2.901469 2.273572 3.590069 2.753773 2.426173 12 C 3.217684 3.025269 4.028014 3.815675 2.977244 13 H 3.548861 2.535856 4.281467 2.794391 2.381569 14 H 2.980087 2.539852 3.348023 2.735183 3.071828 15 H 3.505106 3.677498 4.135593 4.460176 3.837146 16 H 4.005830 3.679462 4.927503 4.500512 3.314998 11 12 13 14 15 11 C 0.000000 12 C 1.385873 0.000000 13 H 1.086399 2.145590 0.000000 14 H 1.084043 2.146181 1.831012 0.000000 15 H 2.143886 1.084283 3.076314 2.471928 0.000000 16 H 2.146620 1.086178 2.471903 3.077579 1.833551 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 1.324805 -0.701211 -0.288938 2 6 0 0.450099 -1.435373 0.490537 3 1 0 1.875099 -1.210671 -1.078691 4 1 0 0.400353 -2.516123 0.382509 5 1 0 0.127958 -1.064450 1.456280 6 6 0 1.320872 0.705701 -0.290684 7 6 0 0.444255 1.438941 0.488708 8 1 0 1.866107 1.215732 -1.083644 9 1 0 0.388450 2.518884 0.375188 10 1 0 0.124937 1.072110 1.457949 11 6 0 -1.579812 0.688961 -0.225304 12 6 0 -1.574374 -0.696896 -0.229339 13 1 0 -2.081258 1.226802 0.574409 14 1 0 -1.481079 1.236954 -1.155414 15 1 0 -1.464213 -1.234900 -1.164264 16 1 0 -2.071417 -1.245067 0.565796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409705 3.4570765 2.2550754 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9796353372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543892835 A.U. after 14 cycles Convg = 0.4047D-08 -V/T = 2.0103 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 0.000070540 0.000212153 -0.000008988 2 6 0.000190159 0.000027580 0.000079893 3 1 -0.000009489 0.000013907 -0.000047636 4 1 0.000016284 -0.000028552 -0.000031463 5 1 0.000008827 -0.000350663 0.000100722 6 6 -0.000491469 -0.000168801 -0.000008917 7 6 0.000159321 0.000024981 0.000020816 8 1 -0.000016772 -0.000016490 0.000056096 9 1 0.000016104 0.000009468 0.000031717 10 1 -0.000013819 0.000261580 -0.000084707 11 6 -0.000106839 -0.000478157 0.000009638 12 6 -0.000171950 0.000497413 -0.000074400 13 1 0.000015308 0.000009731 0.000111427 14 1 0.000148494 0.000234318 -0.000001787 15 1 0.000160360 -0.000255950 -0.000068520 16 1 0.000024941 0.000007481 -0.000083893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497413 RMS 0.000166119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269490 RMS 0.000066437 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02924 0.00001 0.00551 0.00749 0.00909 Eigenvalues --- 0.01058 0.01354 0.01489 0.01572 0.01673 Eigenvalues --- 0.01923 0.02081 0.02138 0.02204 0.03311 Eigenvalues --- 0.03709 0.03745 0.03986 0.04124 0.05130 Eigenvalues --- 0.06380 0.06665 0.06815 0.07444 0.07887 Eigenvalues --- 0.09280 0.10013 0.10944 0.22818 0.23054 Eigenvalues --- 0.25149 0.26185 0.27325 0.33140 0.33294 Eigenvalues --- 0.33552 0.33626 0.33813 0.33848 0.51146 Eigenvalues --- 0.51553 0.59273 Eigenvectors required to have negative eigenvalues: R7 R15 D44 D49 D5 1 0.42192 0.37017 0.22660 -0.21897 0.20748 R3 D2 D23 D55 A12 1 0.18891 0.18270 -0.18215 0.18041 -0.17554 RFO step: Lambda0=2.772982782D-07 Lambda=-8.67232348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02620163 RMS(Int)= 0.00059874 Iteration 2 RMS(Cart)= 0.00059571 RMS(Int)= 0.00024750 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 0.00021 0.00000 0.00442 0.00464 2.61744 R2 2.05805 0.00001 0.00000 0.00003 0.00003 2.05808 R3 2.65869 0.00027 0.00000 0.00469 0.00477 2.66347 R4 5.61527 0.00011 0.00000 -0.03209 -0.03228 5.58299 R5 2.05465 0.00002 0.00000 0.00046 0.00046 2.05511 R6 2.04756 0.00021 0.00000 0.00407 0.00419 2.05175 R7 4.29349 0.00002 0.00000 -0.00696 -0.00733 4.28617 R8 4.79676 0.00000 0.00000 0.02833 0.02863 4.82539 R9 4.58014 0.00009 0.00000 0.00948 0.00954 4.58968 R10 2.61408 -0.00018 0.00000 -0.00327 -0.00302 2.61105 R11 2.05815 -0.00001 0.00000 -0.00030 -0.00030 2.05785 R12 5.63155 -0.00011 0.00000 0.03438 0.03413 5.66567 R13 2.05475 -0.00002 0.00000 -0.00030 -0.00030 2.05445 R14 2.04925 -0.00015 0.00000 -0.00389 -0.00375 2.04550 R15 4.29643 0.00004 0.00000 -0.01296 -0.01330 4.28313 R16 4.79962 0.00004 0.00000 -0.03270 -0.03234 4.76728 R17 4.58480 -0.00007 0.00000 -0.02500 -0.02495 4.55985 R18 2.61892 0.00002 0.00000 0.00087 0.00078 2.61970 R19 2.05300 0.00000 0.00000 -0.00042 -0.00042 2.05257 R20 2.04855 0.00010 0.00000 0.00083 0.00085 2.04939 R21 2.04900 -0.00009 0.00000 -0.00108 -0.00103 2.04796 R22 2.05258 0.00000 0.00000 0.00017 0.00017 2.05275 A1 2.07155 -0.00004 0.00000 -0.00205 -0.00210 2.06945 A2 2.12930 0.00004 0.00000 0.00140 0.00134 2.13064 A3 2.05817 0.00000 0.00000 0.00050 0.00056 2.05872 A4 1.74836 0.00000 0.00000 -0.00859 -0.00836 1.73999 A5 1.74834 0.00004 0.00000 -0.01368 -0.01424 1.73410 A6 2.09524 0.00003 0.00000 -0.00025 -0.00015 2.09510 A7 2.10458 0.00005 0.00000 0.00650 0.00679 2.11138 A8 1.78493 -0.00006 0.00000 -0.00910 -0.00960 1.77533 A9 1.99899 -0.00006 0.00000 -0.00511 -0.00543 1.99356 A10 1.82434 0.00000 0.00000 0.00027 0.00046 1.82480 A11 1.55002 -0.00002 0.00000 0.01704 0.01728 1.56730 A12 1.90689 -0.00003 0.00000 0.00838 0.00802 1.91491 A13 2.13073 -0.00008 0.00000 -0.00533 -0.00544 2.12529 A14 2.05759 0.00003 0.00000 0.00107 0.00113 2.05872 A15 1.75306 -0.00008 0.00000 0.01139 0.01077 1.76383 A16 2.07058 0.00004 0.00000 0.00423 0.00424 2.07481 A17 1.74766 0.00001 0.00000 0.01191 0.01209 1.75975 A18 2.09458 -0.00003 0.00000 0.00188 0.00196 2.09654 A19 2.10700 -0.00001 0.00000 -0.00715 -0.00693 2.10007 A20 1.78480 0.00004 0.00000 0.01305 0.01259 1.79739 A21 1.99784 0.00003 0.00000 0.00244 0.00218 2.00002 A22 1.82260 0.00001 0.00000 -0.00214 -0.00197 1.82063 A23 1.54329 0.00003 0.00000 -0.01706 -0.01689 1.52640 A24 1.90547 0.00001 0.00000 -0.00691 -0.00720 1.89827 A25 1.90423 0.00004 0.00000 0.00696 0.00609 1.91032 A26 1.58723 0.00000 0.00000 0.01109 0.01128 1.59850 A27 1.72864 0.00003 0.00000 0.02646 0.02605 1.75469 A28 1.30304 0.00003 0.00000 -0.00675 -0.00643 1.29660 A29 2.03918 -0.00003 0.00000 -0.01467 -0.01467 2.02451 A30 2.09326 -0.00001 0.00000 0.00010 0.00015 2.09341 A31 2.09745 -0.00009 0.00000 -0.00945 -0.00923 2.08823 A32 2.00795 0.00011 0.00000 0.00705 0.00687 2.01482 A33 1.90456 0.00000 0.00000 -0.00668 -0.00759 1.89697 A34 1.58256 -0.00002 0.00000 -0.01489 -0.01469 1.56787 A35 1.72377 0.00001 0.00000 -0.02772 -0.02814 1.69563 A36 2.04100 0.00003 0.00000 0.02387 0.02388 2.06488 A37 1.30337 -0.00006 0.00000 0.00341 0.00381 1.30719 A38 2.09334 0.00010 0.00000 0.00570 0.00588 2.09922 A39 2.09526 0.00000 0.00000 0.00198 0.00203 2.09729 A40 2.01229 -0.00011 0.00000 -0.00706 -0.00719 2.00510 A41 1.31455 0.00005 0.00000 -0.00963 -0.01010 1.30446 A42 1.32043 -0.00003 0.00000 0.00419 0.00366 1.32409 D1 0.11498 -0.00002 0.00000 0.00082 0.00074 0.11572 D2 2.80350 0.00002 0.00000 0.00243 0.00248 2.80598 D3 -1.89185 0.00000 0.00000 0.00733 0.00729 -1.88456 D4 3.01715 -0.00002 0.00000 0.00012 -0.00015 3.01700 D5 -0.57752 0.00002 0.00000 0.00174 0.00159 -0.57593 D6 1.01032 0.00000 0.00000 0.00663 0.00640 1.01672 D7 0.00235 -0.00001 0.00000 0.00685 0.00685 0.00920 D8 -2.90089 -0.00001 0.00000 0.00639 0.00660 -2.89429 D9 -1.02543 -0.00003 0.00000 0.02789 0.02809 -0.99733 D10 2.90627 -0.00002 0.00000 0.00582 0.00561 2.91189 D11 0.00303 -0.00001 0.00000 0.00537 0.00536 0.00840 D12 1.87850 -0.00003 0.00000 0.02687 0.02685 1.90535 D13 1.03267 -0.00003 0.00000 0.02419 0.02394 1.05661 D14 -1.87057 -0.00003 0.00000 0.02373 0.02369 -1.84688 D15 0.00490 -0.00005 0.00000 0.04523 0.04518 0.05008 D16 3.09330 0.00007 0.00000 -0.04120 -0.04113 3.05217 D17 -1.07740 0.00008 0.00000 -0.04774 -0.04746 -1.12486 D18 -0.86838 0.00000 0.00000 -0.06169 -0.06143 -0.92981 D19 -3.00263 0.00001 0.00000 -0.05606 -0.05597 -3.05861 D20 -3.06493 0.00000 0.00000 -0.05719 -0.05694 -3.12187 D21 1.08401 0.00001 0.00000 -0.05157 -0.05148 1.03252 D22 -3.01503 0.00000 0.00000 0.00063 0.00088 -3.01415 D23 0.57838 0.00002 0.00000 0.00724 0.00736 0.58574 D24 -1.01082 0.00002 0.00000 0.00850 0.00876 -1.00206 D25 -0.11349 -0.00001 0.00000 0.00067 0.00071 -0.11279 D26 -2.80327 0.00001 0.00000 0.00727 0.00719 -2.79608 D27 1.89072 0.00001 0.00000 0.00854 0.00859 1.89930 D28 1.06565 0.00006 0.00000 -0.04391 -0.04411 1.02155 D29 -3.10438 0.00007 0.00000 -0.03529 -0.03528 -3.13966 D30 0.85822 0.00003 0.00000 -0.05992 -0.06009 0.79813 D31 2.99218 0.00003 0.00000 -0.05349 -0.05358 2.93860 D32 3.05317 0.00002 0.00000 -0.05259 -0.05275 3.00042 D33 -1.09605 0.00002 0.00000 -0.04617 -0.04624 -1.14229 D34 0.00532 0.00006 0.00000 0.07061 0.07063 0.07595 D35 0.44348 0.00011 0.00000 0.05994 0.05963 0.50311 D36 -1.79327 0.00000 0.00000 0.04830 0.04829 -1.74499 D37 1.79278 0.00004 0.00000 0.04846 0.04821 1.84100 D38 -0.43524 0.00010 0.00000 0.05891 0.05925 -0.37599 D39 0.00293 0.00015 0.00000 0.04824 0.04824 0.05117 D40 -2.23383 0.00003 0.00000 0.03661 0.03691 -2.19693 D41 1.35222 0.00008 0.00000 0.03676 0.03683 1.38906 D42 -1.78679 0.00004 0.00000 0.05203 0.05230 -1.73450 D43 -1.34863 0.00009 0.00000 0.04136 0.04129 -1.30734 D44 2.69780 -0.00002 0.00000 0.02973 0.02995 2.72775 D45 0.00067 0.00003 0.00000 0.02988 0.02988 0.03055 D46 1.80599 0.00002 0.00000 0.05604 0.05608 1.86207 D47 2.24415 0.00006 0.00000 0.04537 0.04507 2.28922 D48 0.00739 -0.00005 0.00000 0.03373 0.03373 0.04113 D49 -2.68973 0.00000 0.00000 0.03389 0.03366 -2.65607 D50 0.58550 -0.00014 0.00000 0.02112 0.02089 0.60639 D51 -1.50652 -0.00006 0.00000 0.00483 0.00503 -1.50149 D52 2.06531 -0.00007 0.00000 0.01011 0.01007 2.07539 D53 -0.57537 -0.00016 0.00000 0.02219 0.02256 -0.55280 D54 1.50748 -0.00002 0.00000 0.00927 0.00915 1.51662 D55 -2.05839 -0.00004 0.00000 0.01115 0.01126 -2.04712 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.093855 0.001800 NO RMS Displacement 0.026211 0.001200 NO Predicted change in Energy=-4.723956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834009 0.699743 0.267180 2 6 0 -1.106610 -0.466219 0.094256 3 1 0 -1.313985 1.653822 0.193556 4 1 0 -0.024262 -0.423357 -0.002577 5 1 0 -1.484395 -1.418857 0.452851 6 6 0 -3.243291 0.712291 0.249777 7 6 0 -3.978927 -0.443301 0.069312 8 1 0 -3.744114 1.674654 0.155508 9 1 0 -5.057230 -0.389304 -0.058272 10 1 0 -3.617914 -1.387164 0.457197 11 6 0 -3.218137 -1.226252 -1.916980 12 6 0 -1.833329 -1.165539 -1.937319 13 1 0 -3.716883 -2.179368 -1.766651 14 1 0 -3.795796 -0.476592 -2.446548 15 1 0 -1.329479 -0.352584 -2.446947 16 1 0 -1.245558 -2.072923 -1.831681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385092 0.000000 3 H 1.089088 2.132472 0.000000 4 H 2.146930 1.087516 2.452861 0.000000 5 H 2.155266 1.085741 3.088306 1.824945 0.000000 6 C 1.409445 2.445093 2.147525 3.422795 2.770695 7 C 2.438520 2.872517 3.393417 3.955370 2.705828 8 H 2.147423 3.397575 2.430517 4.273634 3.842468 9 H 3.417762 3.954312 4.271963 5.033392 3.753183 10 H 2.752018 2.699354 3.824290 3.748953 2.133759 11 C 3.224255 3.013513 4.046601 3.809254 2.942627 12 C 2.887749 2.268141 3.571994 2.750779 2.428752 13 H 3.996369 3.634746 4.930484 4.453199 3.238606 14 H 3.549182 3.699664 4.203356 4.494474 3.825827 15 H 2.954392 2.553487 3.316348 2.771921 3.093504 16 H 3.526922 2.511979 4.242040 2.749229 2.388291 6 7 8 9 10 6 C 0.000000 7 C 1.381710 0.000000 8 H 1.088969 2.132675 0.000000 9 H 2.144477 1.087166 2.455585 0.000000 10 H 2.142680 1.082434 3.079232 1.825669 0.000000 11 C 2.907476 2.266532 3.603763 2.745458 2.412971 12 C 3.208992 3.025192 4.012197 3.811417 2.994589 13 H 3.556959 2.540345 4.306845 2.814146 2.362812 14 H 2.998145 2.522736 3.376570 2.702350 3.048363 15 H 3.474040 3.655047 4.088145 4.427555 3.839446 16 H 4.010090 3.706852 4.923011 4.528620 3.367091 11 12 13 14 15 11 C 0.000000 12 C 1.386287 0.000000 13 H 1.086175 2.145868 0.000000 14 H 1.084492 2.141318 1.835192 0.000000 15 H 2.147368 1.083736 3.082149 2.469433 0.000000 16 H 2.148300 1.086268 2.474471 3.070838 1.828979 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 1.321446 -0.708491 -0.279890 2 6 0 0.437529 -1.432142 0.503373 3 1 0 1.872846 -1.230301 -1.060777 4 1 0 0.384134 -2.514002 0.406320 5 1 0 0.105046 -1.054239 1.465390 6 6 0 1.324558 0.700836 -0.297916 7 6 0 0.450255 1.440211 0.475415 8 1 0 1.871524 1.199955 -1.096391 9 1 0 0.393318 2.519113 0.354341 10 1 0 0.141461 1.079138 1.448007 11 6 0 -1.581153 0.692888 -0.196937 12 6 0 -1.566183 -0.691915 -0.259298 13 1 0 -2.073158 1.192969 0.632295 14 1 0 -1.504250 1.271886 -1.110704 15 1 0 -1.439905 -1.194670 -1.211020 16 1 0 -2.069727 -1.278174 0.504064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3422379 3.4649641 2.2592753 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0560789241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543777923 A.U. after 11 cycles Convg = 0.8416D-08 -V/T = 2.0103 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 -0.001213399 -0.000858472 0.000157495 2 6 -0.000882248 0.000226223 -0.000348602 3 1 -0.000051975 -0.000018701 -0.000040975 4 1 -0.000087511 0.000335851 0.000025168 5 1 0.000007975 0.001230597 -0.000201610 6 6 0.003131503 0.000784932 -0.000016820 7 6 -0.000822770 -0.000577871 -0.000269317 8 1 0.000038904 0.000048638 0.000036092 9 1 -0.000076990 -0.000067509 0.000067215 10 1 0.000012889 -0.001087056 0.000475161 11 6 0.000123477 0.001636876 -0.001033546 12 6 0.000917428 -0.001404856 0.001582262 13 1 -0.000128480 -0.000025993 -0.000456533 14 1 -0.000430473 -0.000458742 0.000291424 15 1 -0.000278432 0.000429219 -0.000414587 16 1 -0.000259899 -0.000193136 0.000147174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131503 RMS 0.000765780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976339 RMS 0.000316441 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02971 0.00154 0.00400 0.00687 0.00869 Eigenvalues --- 0.01046 0.01356 0.01477 0.01561 0.01750 Eigenvalues --- 0.01925 0.01935 0.02198 0.02246 0.03335 Eigenvalues --- 0.03730 0.03757 0.04040 0.04136 0.05597 Eigenvalues --- 0.06377 0.06670 0.06814 0.07463 0.07882 Eigenvalues --- 0.09275 0.10076 0.10963 0.23032 0.24007 Eigenvalues --- 0.25191 0.26162 0.27393 0.33141 0.33295 Eigenvalues --- 0.33552 0.33631 0.33813 0.33847 0.51442 Eigenvalues --- 0.51550 0.59264 Eigenvectors required to have negative eigenvalues: R7 R15 D49 D44 R8 1 0.42641 0.38440 -0.21620 0.20516 0.20314 D5 R3 D23 A12 D52 1 0.18341 0.18116 -0.17950 -0.17268 -0.17135 RFO step: Lambda0=9.398010990D-06 Lambda=-2.29066838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02594199 RMS(Int)= 0.00058679 Iteration 2 RMS(Cart)= 0.00058109 RMS(Int)= 0.00024017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61744 -0.00103 0.00000 -0.00349 -0.00327 2.61417 R2 2.05808 -0.00004 0.00000 0.00000 0.00000 2.05808 R3 2.66347 -0.00198 0.00000 -0.00391 -0.00385 2.65962 R4 5.58299 -0.00024 0.00000 0.04116 0.04096 5.62395 R5 2.05511 -0.00008 0.00000 -0.00034 -0.00034 2.05477 R6 2.05175 -0.00062 0.00000 -0.00315 -0.00301 2.04874 R7 4.28617 -0.00017 0.00000 0.00342 0.00302 4.28918 R8 4.82539 0.00000 0.00000 -0.02383 -0.02350 4.80189 R9 4.58968 -0.00028 0.00000 -0.00868 -0.00861 4.58106 R10 2.61105 0.00107 0.00000 0.00194 0.00217 2.61322 R11 2.05785 0.00002 0.00000 0.00023 0.00023 2.05809 R12 5.66567 0.00042 0.00000 -0.03146 -0.03169 5.63398 R13 2.05445 0.00007 0.00000 0.00023 0.00023 2.05468 R14 2.04550 0.00055 0.00000 0.00258 0.00272 2.04822 R15 4.28313 -0.00015 0.00000 0.01631 0.01595 4.29908 R16 4.76728 -0.00008 0.00000 0.03415 0.03449 4.80177 R17 4.55985 0.00035 0.00000 0.02409 0.02414 4.58399 R18 2.61970 0.00010 0.00000 -0.00045 -0.00051 2.61919 R19 2.05257 0.00002 0.00000 0.00019 0.00019 2.05276 R20 2.04939 -0.00034 0.00000 -0.00062 -0.00060 2.04879 R21 2.04796 0.00035 0.00000 0.00074 0.00078 2.04875 R22 2.05275 0.00004 0.00000 0.00005 0.00005 2.05280 A1 2.06945 0.00010 0.00000 0.00164 0.00160 2.07105 A2 2.13064 -0.00003 0.00000 -0.00079 -0.00085 2.12979 A3 2.05872 -0.00006 0.00000 -0.00082 -0.00075 2.05797 A4 1.73999 -0.00006 0.00000 0.00709 0.00731 1.74730 A5 1.73410 0.00004 0.00000 0.01600 0.01544 1.74954 A6 2.09510 -0.00017 0.00000 -0.00059 -0.00048 2.09461 A7 2.11138 -0.00013 0.00000 -0.00576 -0.00550 2.10587 A8 1.77533 0.00026 0.00000 0.01047 0.00999 1.78531 A9 1.99356 0.00019 0.00000 0.00447 0.00417 1.99773 A10 1.82480 -0.00004 0.00000 -0.00171 -0.00154 1.82326 A11 1.56730 -0.00004 0.00000 -0.01928 -0.01903 1.54826 A12 1.91491 0.00016 0.00000 -0.00640 -0.00678 1.90814 A13 2.12529 0.00038 0.00000 0.00455 0.00444 2.12974 A14 2.05872 -0.00017 0.00000 -0.00087 -0.00081 2.05791 A15 1.76383 0.00033 0.00000 -0.01191 -0.01251 1.75132 A16 2.07481 -0.00019 0.00000 -0.00344 -0.00344 2.07137 A17 1.75975 -0.00003 0.00000 -0.01008 -0.00990 1.74985 A18 2.09654 0.00011 0.00000 -0.00165 -0.00157 2.09498 A19 2.10007 0.00005 0.00000 0.00537 0.00559 2.10566 A20 1.79739 -0.00027 0.00000 -0.01151 -0.01195 1.78544 A21 2.00002 -0.00015 0.00000 -0.00103 -0.00128 1.99874 A22 1.82063 0.00009 0.00000 0.00253 0.00269 1.82331 A23 1.52640 0.00001 0.00000 0.01799 0.01817 1.54457 A24 1.89827 0.00002 0.00000 0.00614 0.00582 1.90409 A25 1.91032 -0.00025 0.00000 -0.00549 -0.00630 1.90401 A26 1.59850 -0.00005 0.00000 -0.01368 -0.01351 1.58500 A27 1.75469 -0.00019 0.00000 -0.02571 -0.02605 1.72864 A28 1.29660 -0.00016 0.00000 0.00406 0.00437 1.30098 A29 2.02451 0.00014 0.00000 0.01455 0.01451 2.03902 A30 2.09341 0.00012 0.00000 0.00065 0.00069 2.09410 A31 2.08823 0.00030 0.00000 0.00698 0.00717 2.09539 A32 2.01482 -0.00036 0.00000 -0.00417 -0.00434 2.01048 A33 1.89697 -0.00002 0.00000 0.00871 0.00788 1.90485 A34 1.56787 0.00024 0.00000 0.01484 0.01503 1.58290 A35 1.69563 0.00004 0.00000 0.02864 0.02827 1.72390 A36 2.06488 -0.00009 0.00000 -0.01905 -0.01911 2.04577 A37 1.30719 0.00029 0.00000 -0.00457 -0.00417 1.30302 A38 2.09922 -0.00030 0.00000 -0.00421 -0.00403 2.09519 A39 2.09729 -0.00006 0.00000 -0.00352 -0.00349 2.09380 A40 2.00510 0.00030 0.00000 0.00437 0.00422 2.00932 A41 1.30446 -0.00016 0.00000 0.01094 0.01048 1.31493 A42 1.32409 -0.00005 0.00000 -0.00815 -0.00868 1.31541 D1 0.11572 0.00012 0.00000 -0.00022 -0.00030 0.11542 D2 2.80598 -0.00012 0.00000 -0.00393 -0.00388 2.80210 D3 -1.88456 0.00006 0.00000 -0.00544 -0.00546 -1.89002 D4 3.01700 0.00013 0.00000 -0.00016 -0.00043 3.01657 D5 -0.57593 -0.00011 0.00000 -0.00386 -0.00400 -0.57993 D6 1.01672 0.00007 0.00000 -0.00538 -0.00558 1.01114 D7 0.00920 -0.00001 0.00000 -0.00697 -0.00696 0.00224 D8 -2.89429 -0.00010 0.00000 -0.00760 -0.00740 -2.90169 D9 -0.99733 0.00001 0.00000 -0.02746 -0.02725 -1.02459 D10 2.91189 0.00002 0.00000 -0.00658 -0.00678 2.90511 D11 0.00840 -0.00007 0.00000 -0.00721 -0.00722 0.00118 D12 1.90535 0.00004 0.00000 -0.02707 -0.02707 1.87828 D13 1.05661 0.00009 0.00000 -0.02429 -0.02452 1.03209 D14 -1.84688 0.00001 0.00000 -0.02492 -0.02496 -1.87184 D15 0.05008 0.00011 0.00000 -0.04478 -0.04481 0.00527 D16 3.05217 -0.00009 0.00000 0.04102 0.04108 3.09325 D17 -1.12486 -0.00017 0.00000 0.04698 0.04725 -1.07762 D18 -0.92981 0.00012 0.00000 0.05941 0.05964 -0.87017 D19 -3.05861 0.00010 0.00000 0.05549 0.05556 -3.00305 D20 -3.12187 0.00021 0.00000 0.05592 0.05617 -3.06570 D21 1.03252 0.00018 0.00000 0.05201 0.05208 1.08461 D22 -3.01415 -0.00007 0.00000 -0.00117 -0.00093 -3.01508 D23 0.58574 -0.00007 0.00000 -0.00764 -0.00751 0.57823 D24 -1.00206 -0.00010 0.00000 -0.00746 -0.00724 -1.00930 D25 -0.11279 0.00002 0.00000 -0.00017 -0.00013 -0.11292 D26 -2.79608 0.00002 0.00000 -0.00664 -0.00671 -2.80279 D27 1.89930 -0.00001 0.00000 -0.00647 -0.00644 1.89287 D28 1.02155 -0.00008 0.00000 0.04451 0.04430 1.06585 D29 -3.13966 -0.00016 0.00000 0.03597 0.03596 -3.10370 D30 0.79813 -0.00011 0.00000 0.05836 0.05819 0.85632 D31 2.93860 -0.00007 0.00000 0.05167 0.05160 2.99021 D32 3.00042 -0.00007 0.00000 0.05210 0.05193 3.05235 D33 -1.14229 -0.00003 0.00000 0.04541 0.04534 -1.09695 D34 0.07595 -0.00042 0.00000 -0.06813 -0.06811 0.00784 D35 0.50311 -0.00053 0.00000 -0.05655 -0.05683 0.44628 D36 -1.74499 -0.00025 0.00000 -0.05313 -0.05314 -1.79813 D37 1.84100 -0.00017 0.00000 -0.04555 -0.04579 1.79521 D38 -0.37599 -0.00053 0.00000 -0.05688 -0.05655 -0.43254 D39 0.05117 -0.00064 0.00000 -0.04530 -0.04527 0.00590 D40 -2.19693 -0.00036 0.00000 -0.04187 -0.04158 -2.23851 D41 1.38906 -0.00028 0.00000 -0.03429 -0.03423 1.35483 D42 -1.73450 -0.00025 0.00000 -0.04750 -0.04725 -1.78175 D43 -1.30734 -0.00035 0.00000 -0.03592 -0.03596 -1.34330 D44 2.72775 -0.00008 0.00000 -0.03249 -0.03228 2.69547 D45 0.03055 0.00001 0.00000 -0.02491 -0.02493 0.00563 D46 1.86207 -0.00030 0.00000 -0.05500 -0.05497 1.80710 D47 2.28922 -0.00041 0.00000 -0.04342 -0.04368 2.24555 D48 0.04113 -0.00013 0.00000 -0.03999 -0.03999 0.00114 D49 -2.65607 -0.00005 0.00000 -0.03242 -0.03264 -2.68871 D50 0.60639 0.00056 0.00000 -0.02232 -0.02257 0.58381 D51 -1.50149 0.00043 0.00000 -0.00486 -0.00467 -1.50616 D52 2.07539 0.00026 0.00000 -0.01309 -0.01312 2.06227 D53 -0.55280 0.00042 0.00000 -0.02587 -0.02544 -0.57824 D54 1.51662 0.00012 0.00000 -0.00548 -0.00559 1.51103 D55 -2.04712 -0.00004 0.00000 -0.01446 -0.01436 -2.06148 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.094585 0.001800 NO RMS Displacement 0.025934 0.001200 NO Predicted change in Energy=-1.190821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839304 0.708014 0.262539 2 6 0 -1.100890 -0.448833 0.088934 3 1 0 -1.332446 1.668484 0.180668 4 1 0 -0.020179 -0.393431 -0.017337 5 1 0 -1.467389 -1.399449 0.459585 6 6 0 -3.246692 0.703125 0.256526 7 6 0 -3.975223 -0.458828 0.079309 8 1 0 -3.759428 1.659990 0.169165 9 1 0 -5.055158 -0.411519 -0.037735 10 1 0 -3.604435 -1.405941 0.453842 11 6 0 -3.217580 -1.203740 -1.932306 12 6 0 -1.831636 -1.190379 -1.927952 13 1 0 -3.751836 -2.140805 -1.803969 14 1 0 -3.766485 -0.427126 -2.452893 15 1 0 -1.294755 -0.402636 -2.444287 16 1 0 -1.280481 -2.117878 -1.801426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383361 0.000000 3 H 1.089087 2.131915 0.000000 4 H 2.144931 1.087336 2.452090 0.000000 5 H 2.149080 1.084147 3.083539 1.825909 0.000000 6 C 1.407409 2.441220 2.145230 3.418746 2.761877 7 C 2.440746 2.874367 3.394113 3.956766 2.705293 8 H 2.145193 3.394318 2.427024 4.270047 3.833791 9 H 3.418367 3.956472 4.269977 5.035053 3.754387 10 H 2.760632 2.704986 3.832577 3.754208 2.137063 11 C 3.220526 3.022527 4.033368 3.814063 2.970288 12 C 2.898656 2.269738 3.587278 2.750810 2.424194 13 H 4.005496 3.670608 4.929798 4.491173 3.300300 14 H 3.517973 3.683307 4.153525 4.468543 3.835854 15 H 2.976069 2.541049 3.343852 2.741299 3.075047 16 H 3.543713 2.528127 4.274100 2.782994 2.379758 6 7 8 9 10 6 C 0.000000 7 C 1.382858 0.000000 8 H 1.089092 2.131673 0.000000 9 H 2.144661 1.087289 2.452117 0.000000 10 H 2.148272 1.083874 3.083018 1.826231 0.000000 11 C 2.903096 2.274975 3.593150 2.755668 2.425745 12 C 3.218646 3.026422 4.029750 3.817151 2.976949 13 H 3.548062 2.534894 4.282448 2.794398 2.378963 14 H 2.981376 2.540988 3.351312 2.737501 3.071391 15 H 3.511005 3.681929 4.142363 4.464550 3.839322 16 H 4.007394 3.681202 4.929574 4.502272 3.315697 11 12 13 14 15 11 C 0.000000 12 C 1.386015 0.000000 13 H 1.086273 2.146124 0.000000 14 H 1.084175 2.145171 1.832488 0.000000 15 H 2.145028 1.084150 3.077090 2.471865 0.000000 16 H 2.145957 1.086294 2.471462 3.076242 1.831810 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 -1.320052 0.709138 -0.288620 2 6 0 -0.439479 1.437600 0.490882 3 1 0 -1.866231 1.222693 -1.078594 4 1 0 -0.382430 2.517966 0.382004 5 1 0 -0.120205 1.066399 1.458171 6 6 0 -1.326338 -0.698255 -0.290886 7 6 0 -0.454352 -1.436727 0.487958 8 1 0 -1.876161 -1.204306 -1.083180 9 1 0 -0.405394 -2.517030 0.375066 10 1 0 -0.132950 -1.070625 1.456179 11 6 0 1.576001 -0.698190 -0.224601 12 6 0 1.577932 0.687814 -0.229941 13 1 0 2.071220 -1.238654 0.577052 14 1 0 1.474130 -1.244664 -1.155420 15 1 0 1.476504 1.227182 -1.164915 16 1 0 2.079250 1.232766 0.564881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406125 3.4567197 2.2547546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9634111722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895045 A.U. after 14 cycles Convg = 0.4423D-08 -V/T = 2.0103 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 -0.000074142 -0.000110973 -0.000035089 2 6 -0.000102955 0.000121083 0.000062375 3 1 -0.000005484 -0.000002600 -0.000018029 4 1 -0.000009324 0.000016967 -0.000004395 5 1 0.000004591 0.000065224 -0.000029869 6 6 0.000260016 0.000033635 -0.000017203 7 6 -0.000070395 0.000002689 -0.000094383 8 1 0.000004053 0.000002660 0.000012532 9 1 -0.000004288 -0.000027058 0.000024229 10 1 0.000007902 -0.000106109 0.000009439 11 6 0.000048742 0.000089048 0.000031200 12 6 -0.000010264 -0.000182121 0.000016386 13 1 -0.000020816 0.000010264 -0.000038002 14 1 -0.000030227 0.000009842 0.000043596 15 1 0.000008568 0.000081814 0.000010410 16 1 -0.000005977 -0.000004366 0.000026805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260016 RMS 0.000065720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175954 RMS 0.000028807 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02856 0.00170 0.00437 0.00702 0.00824 Eigenvalues --- 0.01018 0.01350 0.01463 0.01551 0.01746 Eigenvalues --- 0.01889 0.01927 0.02180 0.02201 0.03331 Eigenvalues --- 0.03699 0.03756 0.04018 0.04136 0.05805 Eigenvalues --- 0.06371 0.06702 0.06825 0.07492 0.07888 Eigenvalues --- 0.09279 0.10084 0.10977 0.23167 0.24304 Eigenvalues --- 0.25228 0.26185 0.27442 0.33142 0.33295 Eigenvalues --- 0.33553 0.33632 0.33814 0.33848 0.51450 Eigenvalues --- 0.51654 0.59326 Eigenvectors required to have negative eigenvalues: R7 R15 D49 D44 D5 1 0.42870 0.37901 -0.21932 0.21485 0.18498 R8 D23 R3 D2 D52 1 0.18285 -0.17788 0.17668 0.16995 -0.16871 RFO step: Lambda0=2.035150434D-08 Lambda=-2.38543640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278323 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 -0.00014 0.00000 -0.00040 -0.00040 2.61378 R2 2.05808 0.00000 0.00000 0.00001 0.00001 2.05808 R3 2.65962 -0.00018 0.00000 -0.00063 -0.00063 2.65899 R4 5.62395 -0.00004 0.00000 -0.00072 -0.00072 5.62324 R5 2.05477 -0.00001 0.00000 -0.00003 -0.00003 2.05474 R6 2.04874 -0.00003 0.00000 -0.00017 -0.00016 2.04858 R7 4.28918 0.00001 0.00000 0.00159 0.00158 4.29077 R8 4.80189 0.00001 0.00000 -0.00500 -0.00500 4.79689 R9 4.58106 -0.00002 0.00000 -0.00058 -0.00058 4.58049 R10 2.61322 0.00008 0.00000 0.00014 0.00014 2.61336 R11 2.05809 0.00000 0.00000 0.00001 0.00001 2.05810 R12 5.63398 0.00001 0.00000 -0.00651 -0.00652 5.62747 R13 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R14 2.04822 0.00006 0.00000 0.00033 0.00033 2.04856 R15 4.29908 -0.00003 0.00000 -0.00106 -0.00107 4.29801 R16 4.80177 -0.00002 0.00000 0.00088 0.00088 4.80265 R17 4.58399 0.00000 0.00000 0.00067 0.00067 4.58467 R18 2.61919 -0.00002 0.00000 -0.00013 -0.00013 2.61906 R19 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 R20 2.04879 0.00000 0.00000 0.00009 0.00010 2.04889 R21 2.04875 0.00006 0.00000 0.00005 0.00005 2.04880 R22 2.05280 0.00000 0.00000 -0.00001 -0.00001 2.05279 A1 2.07105 0.00000 0.00000 0.00010 0.00009 2.07114 A2 2.12979 0.00000 0.00000 0.00006 0.00006 2.12985 A3 2.05797 -0.00001 0.00000 -0.00004 -0.00004 2.05794 A4 1.74730 -0.00001 0.00000 0.00028 0.00028 1.74758 A5 1.74954 0.00001 0.00000 0.00184 0.00184 1.75137 A6 2.09461 -0.00001 0.00000 0.00015 0.00015 2.09476 A7 2.10587 0.00002 0.00000 -0.00001 0.00000 2.10587 A8 1.78531 0.00002 0.00000 0.00017 0.00016 1.78548 A9 1.99773 0.00000 0.00000 0.00031 0.00031 1.99804 A10 1.82326 -0.00001 0.00000 -0.00025 -0.00024 1.82301 A11 1.54826 -0.00001 0.00000 -0.00202 -0.00202 1.54624 A12 1.90814 0.00000 0.00000 -0.00092 -0.00092 1.90722 A13 2.12974 0.00003 0.00000 0.00028 0.00028 2.13002 A14 2.05791 -0.00002 0.00000 0.00000 0.00000 2.05791 A15 1.75132 0.00003 0.00000 -0.00144 -0.00145 1.74987 A16 2.07137 -0.00001 0.00000 -0.00029 -0.00029 2.07109 A17 1.74985 0.00000 0.00000 -0.00106 -0.00106 1.74879 A18 2.09498 0.00002 0.00000 0.00002 0.00002 2.09500 A19 2.10566 0.00000 0.00000 0.00044 0.00044 2.10610 A20 1.78544 -0.00002 0.00000 -0.00115 -0.00116 1.78428 A21 1.99874 -0.00002 0.00000 -0.00052 -0.00052 1.99822 A22 1.82331 0.00001 0.00000 0.00061 0.00061 1.82392 A23 1.54457 0.00001 0.00000 0.00241 0.00241 1.54698 A24 1.90409 0.00000 0.00000 0.00126 0.00125 1.90534 A25 1.90401 -0.00001 0.00000 0.00001 0.00000 1.90401 A26 1.58500 -0.00001 0.00000 -0.00014 -0.00014 1.58486 A27 1.72864 -0.00001 0.00000 -0.00224 -0.00225 1.72639 A28 1.30098 -0.00002 0.00000 0.00190 0.00190 1.30288 A29 2.03902 0.00002 0.00000 0.00162 0.00162 2.04063 A30 2.09410 0.00002 0.00000 0.00022 0.00022 2.09432 A31 2.09539 0.00001 0.00000 -0.00001 -0.00001 2.09538 A32 2.01048 -0.00002 0.00000 -0.00060 -0.00061 2.00987 A33 1.90485 -0.00001 0.00000 0.00002 0.00001 1.90486 A34 1.58290 0.00002 0.00000 0.00155 0.00155 1.58445 A35 1.72390 0.00000 0.00000 0.00231 0.00230 1.72621 A36 2.04577 -0.00002 0.00000 -0.00402 -0.00402 2.04175 A37 1.30302 0.00002 0.00000 -0.00026 -0.00026 1.30276 A38 2.09519 -0.00001 0.00000 0.00012 0.00012 2.09532 A39 2.09380 0.00000 0.00000 0.00026 0.00026 2.09405 A40 2.00932 0.00001 0.00000 0.00048 0.00048 2.00980 A41 1.31493 -0.00001 0.00000 0.00143 0.00142 1.31636 A42 1.31541 0.00000 0.00000 0.00105 0.00105 1.31646 D1 0.11542 0.00000 0.00000 -0.00058 -0.00058 0.11484 D2 2.80210 0.00000 0.00000 0.00063 0.00063 2.80274 D3 -1.89002 0.00000 0.00000 -0.00047 -0.00047 -1.89048 D4 3.01657 0.00001 0.00000 -0.00003 -0.00003 3.01654 D5 -0.57993 0.00001 0.00000 0.00119 0.00119 -0.57874 D6 1.01114 0.00001 0.00000 0.00009 0.00008 1.01122 D7 0.00224 -0.00001 0.00000 -0.00178 -0.00178 0.00046 D8 -2.90169 -0.00002 0.00000 -0.00175 -0.00175 -2.90344 D9 -1.02459 -0.00001 0.00000 -0.00388 -0.00388 -1.02847 D10 2.90511 0.00000 0.00000 -0.00121 -0.00121 2.90390 D11 0.00118 -0.00001 0.00000 -0.00118 -0.00118 0.00000 D12 1.87828 0.00000 0.00000 -0.00332 -0.00332 1.87497 D13 1.03209 0.00001 0.00000 -0.00265 -0.00265 1.02944 D14 -1.87184 0.00000 0.00000 -0.00262 -0.00262 -1.87446 D15 0.00527 0.00001 0.00000 -0.00476 -0.00476 0.00051 D16 3.09325 0.00000 0.00000 0.00479 0.00479 3.09804 D17 -1.07762 -0.00001 0.00000 0.00542 0.00542 -1.07219 D18 -0.87017 0.00001 0.00000 0.00589 0.00589 -0.86429 D19 -3.00305 0.00000 0.00000 0.00495 0.00495 -2.99809 D20 -3.06570 0.00002 0.00000 0.00575 0.00576 -3.05995 D21 1.08461 0.00001 0.00000 0.00482 0.00482 1.08943 D22 -3.01508 -0.00001 0.00000 -0.00052 -0.00052 -3.01560 D23 0.57823 -0.00001 0.00000 -0.00025 -0.00025 0.57798 D24 -1.00930 0.00000 0.00000 -0.00060 -0.00059 -1.00990 D25 -0.11292 -0.00001 0.00000 -0.00052 -0.00052 -0.11343 D26 -2.80279 0.00000 0.00000 -0.00024 -0.00024 -2.80303 D27 1.89287 0.00001 0.00000 -0.00059 -0.00059 1.89228 D28 1.06585 0.00000 0.00000 0.00522 0.00522 1.07107 D29 -3.10370 -0.00001 0.00000 0.00442 0.00442 -3.09927 D30 0.85632 -0.00002 0.00000 0.00612 0.00612 0.86244 D31 2.99021 0.00000 0.00000 0.00630 0.00630 2.99651 D32 3.05235 0.00000 0.00000 0.00588 0.00587 3.05822 D33 -1.09695 0.00002 0.00000 0.00606 0.00606 -1.09090 D34 0.00784 -0.00003 0.00000 -0.00693 -0.00693 0.00091 D35 0.44628 -0.00004 0.00000 -0.00584 -0.00584 0.44044 D36 -1.79813 0.00000 0.00000 -0.00257 -0.00257 -1.80070 D37 1.79521 -0.00001 0.00000 -0.00485 -0.00486 1.79035 D38 -0.43254 -0.00005 0.00000 -0.00591 -0.00591 -0.43845 D39 0.00590 -0.00005 0.00000 -0.00482 -0.00482 0.00108 D40 -2.23851 -0.00002 0.00000 -0.00155 -0.00155 -2.24005 D41 1.35483 -0.00003 0.00000 -0.00384 -0.00383 1.35099 D42 -1.78175 -0.00003 0.00000 -0.00687 -0.00686 -1.78861 D43 -1.34330 -0.00003 0.00000 -0.00577 -0.00577 -1.34908 D44 2.69547 0.00001 0.00000 -0.00250 -0.00250 2.69297 D45 0.00563 -0.00001 0.00000 -0.00479 -0.00479 0.00084 D46 1.80710 -0.00003 0.00000 -0.00570 -0.00570 1.80140 D47 2.24555 -0.00003 0.00000 -0.00461 -0.00461 2.24094 D48 0.00114 0.00000 0.00000 -0.00134 -0.00134 -0.00020 D49 -2.68871 -0.00001 0.00000 -0.00362 -0.00362 -2.69234 D50 0.58381 0.00004 0.00000 -0.00271 -0.00271 0.58110 D51 -1.50616 0.00003 0.00000 -0.00094 -0.00094 -1.50710 D52 2.06227 0.00002 0.00000 -0.00002 -0.00002 2.06224 D53 -0.57824 0.00003 0.00000 -0.00241 -0.00240 -0.58064 D54 1.51103 0.00000 0.00000 -0.00274 -0.00274 1.50829 D55 -2.06148 0.00001 0.00000 -0.00061 -0.00061 -2.06208 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010895 0.001800 NO RMS Displacement 0.002783 0.001200 NO Predicted change in Energy=-1.182721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839948 0.708824 0.261335 2 6 0 -1.100254 -0.447114 0.088802 3 1 0 -1.334443 1.669892 0.178068 4 1 0 -0.019731 -0.390577 -0.018619 5 1 0 -1.465605 -1.397765 0.460243 6 6 0 -3.247000 0.702115 0.256681 7 6 0 -3.974569 -0.460590 0.079875 8 1 0 -3.761065 1.658341 0.170040 9 1 0 -5.054728 -0.414412 -0.035586 10 1 0 -3.602664 -1.407838 0.453470 11 6 0 -3.217730 -1.201246 -1.932974 12 6 0 -1.831821 -1.193157 -1.927071 13 1 0 -3.755884 -2.136596 -1.808408 14 1 0 -3.763123 -0.421360 -2.452465 15 1 0 -1.291249 -0.407041 -2.442089 16 1 0 -1.284105 -2.122425 -1.798638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383151 0.000000 3 H 1.089092 2.131790 0.000000 4 H 2.144818 1.087320 2.452077 0.000000 5 H 2.148817 1.084060 3.083398 1.826003 0.000000 6 C 1.407075 2.440785 2.144911 3.418337 2.761214 7 C 2.440710 2.874361 3.393945 3.956684 2.705158 8 H 2.144903 3.394032 2.426663 4.269805 3.833163 9 H 3.418279 3.956565 4.269718 5.035082 3.754282 10 H 2.761221 2.705185 3.833157 3.754343 2.137093 11 C 3.218951 3.023243 4.030720 3.814333 2.972549 12 C 2.899433 2.270575 3.588320 2.751361 2.423890 13 H 4.006377 3.675068 4.929382 4.495638 3.307268 14 H 3.512923 3.680975 4.146266 4.465147 3.836121 15 H 2.975689 2.538404 3.343761 2.736829 3.071720 16 H 3.545197 2.530395 4.276864 2.786827 2.379205 6 7 8 9 10 6 C 0.000000 7 C 1.382933 0.000000 8 H 1.089099 2.131568 0.000000 9 H 2.144746 1.087293 2.451969 0.000000 10 H 2.148750 1.084050 3.083322 1.826078 0.000000 11 C 2.901419 2.274410 3.590978 2.755677 2.426102 12 C 3.219248 3.025864 4.031240 3.817236 2.974717 13 H 3.547088 2.534251 4.279699 2.792098 2.381313 14 H 2.977928 2.541455 3.347042 2.740364 3.073002 15 H 3.512628 3.682849 4.145963 4.467112 3.837772 16 H 4.006909 3.678193 4.930032 4.499251 3.310338 11 12 13 14 15 11 C 0.000000 12 C 1.385945 0.000000 13 H 1.086280 2.146201 0.000000 14 H 1.084226 2.145143 1.832183 0.000000 15 H 2.145061 1.084177 3.076904 2.471938 0.000000 16 H 2.146048 1.086291 2.471839 3.076791 1.832109 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 -1.319938 0.708226 -0.289691 2 6 0 -0.440856 1.438007 0.489887 3 1 0 -1.865666 1.220487 -1.080823 4 1 0 -0.383944 2.518228 0.379674 5 1 0 -0.121947 1.067790 1.457576 6 6 0 -1.325738 -0.698838 -0.290055 7 6 0 -0.453295 -1.436327 0.489339 8 1 0 -1.875678 -1.206155 -1.081466 9 1 0 -0.404566 -2.516811 0.378041 10 1 0 -0.131056 -1.069283 1.457124 11 6 0 1.575003 -0.697857 -0.227327 12 6 0 1.578753 0.688083 -0.227264 13 1 0 2.072219 -1.242310 0.570391 14 1 0 1.470264 -1.240573 -1.160084 15 1 0 1.477141 1.231355 -1.159986 16 1 0 2.079655 1.229518 0.570215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405971 3.4573550 2.2551512 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9754345970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896216 A.U. after 8 cycles Convg = 0.7952D-08 -V/T = 2.0103 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 0.000132456 -0.000036762 0.000023739 2 6 -0.000020758 0.000040540 0.000050825 3 1 0.000003977 -0.000004043 0.000000688 4 1 -0.000005304 0.000002702 -0.000000743 5 1 0.000007458 0.000024019 0.000012625 6 6 -0.000072037 0.000034300 -0.000006971 7 6 -0.000016750 -0.000080764 -0.000043699 8 1 0.000001547 0.000000634 -0.000004204 9 1 -0.000005093 0.000003064 -0.000001444 10 1 0.000005444 0.000008258 -0.000028728 11 6 -0.000034331 0.000022730 -0.000039180 12 6 -0.000000277 -0.000016281 -0.000007326 13 1 0.000003561 0.000000576 0.000033991 14 1 0.000010539 0.000000459 0.000041559 15 1 -0.000007451 0.000004269 -0.000028417 16 1 -0.000002981 -0.000003699 -0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132456 RMS 0.000031805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093706 RMS 0.000013400 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02765 0.00147 0.00490 0.00685 0.00833 Eigenvalues --- 0.01000 0.01346 0.01464 0.01551 0.01744 Eigenvalues --- 0.01828 0.01923 0.02143 0.02194 0.03336 Eigenvalues --- 0.03654 0.03729 0.03966 0.04118 0.05900 Eigenvalues --- 0.06383 0.06705 0.06830 0.07494 0.07889 Eigenvalues --- 0.09281 0.10083 0.10980 0.23246 0.24444 Eigenvalues --- 0.25256 0.26195 0.27472 0.33142 0.33296 Eigenvalues --- 0.33553 0.33632 0.33814 0.33848 0.51453 Eigenvalues --- 0.51674 0.59352 Eigenvectors required to have negative eigenvalues: R7 R15 D49 D44 D5 1 0.43207 0.37686 -0.22157 0.21391 0.18811 R8 D23 D2 R3 D52 1 0.17779 -0.17691 0.17282 0.16983 -0.16820 RFO step: Lambda0=3.123165267D-08 Lambda=-2.46935177D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046132 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 -0.00005 0.00000 -0.00010 -0.00010 2.61367 R2 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 R3 2.65899 0.00009 0.00000 0.00042 0.00042 2.65941 R4 5.62324 0.00000 0.00000 0.00081 0.00081 5.62405 R5 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05472 R6 2.04858 -0.00001 0.00000 -0.00008 -0.00008 2.04849 R7 4.29077 0.00003 0.00000 -0.00015 -0.00015 4.29061 R8 4.79689 0.00002 0.00000 0.00021 0.00021 4.79710 R9 4.58049 0.00001 0.00000 0.00002 0.00002 4.58050 R10 2.61336 0.00005 0.00000 0.00019 0.00019 2.61355 R11 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R12 5.62747 0.00000 0.00000 -0.00066 -0.00066 5.62681 R13 2.05469 0.00001 0.00000 0.00002 0.00002 2.05470 R14 2.04856 -0.00002 0.00000 -0.00002 -0.00002 2.04854 R15 4.29801 -0.00002 0.00000 -0.00186 -0.00186 4.29615 R16 4.80265 -0.00002 0.00000 -0.00066 -0.00066 4.80200 R17 4.58467 -0.00002 0.00000 -0.00024 -0.00024 4.58443 R18 2.61906 0.00001 0.00000 0.00013 0.00013 2.61919 R19 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R20 2.04889 -0.00001 0.00000 -0.00004 -0.00004 2.04885 R21 2.04880 0.00000 0.00000 0.00004 0.00004 2.04884 R22 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07114 0.00000 0.00000 0.00012 0.00012 2.07126 A2 2.12985 -0.00001 0.00000 -0.00023 -0.00023 2.12962 A3 2.05794 0.00001 0.00000 0.00007 0.00007 2.05801 A4 1.74758 0.00000 0.00000 0.00015 0.00015 1.74773 A5 1.75137 -0.00002 0.00000 -0.00017 -0.00017 1.75121 A6 2.09476 0.00000 0.00000 0.00006 0.00006 2.09482 A7 2.10587 0.00000 0.00000 -0.00018 -0.00018 2.10569 A8 1.78548 0.00000 0.00000 0.00009 0.00009 1.78557 A9 1.99804 0.00000 0.00000 0.00006 0.00006 1.99810 A10 1.82301 0.00000 0.00000 -0.00008 -0.00008 1.82294 A11 1.54624 0.00000 0.00000 -0.00022 -0.00022 1.54603 A12 1.90722 0.00000 0.00000 0.00004 0.00004 1.90726 A13 2.13002 -0.00001 0.00000 -0.00024 -0.00024 2.12978 A14 2.05791 0.00000 0.00000 0.00009 0.00009 2.05800 A15 1.74987 0.00000 0.00000 0.00001 0.00001 1.74988 A16 2.07109 0.00000 0.00000 0.00003 0.00003 2.07111 A17 1.74879 0.00000 0.00000 -0.00055 -0.00055 1.74824 A18 2.09500 0.00000 0.00000 -0.00008 -0.00008 2.09492 A19 2.10610 -0.00001 0.00000 -0.00012 -0.00012 2.10598 A20 1.78428 0.00000 0.00000 0.00032 0.00032 1.78460 A21 1.99822 0.00001 0.00000 -0.00010 -0.00010 1.99811 A22 1.82392 0.00000 0.00000 -0.00034 -0.00034 1.82359 A23 1.54698 0.00000 0.00000 -0.00009 -0.00009 1.54689 A24 1.90534 0.00000 0.00000 0.00088 0.00088 1.90622 A25 1.90401 0.00000 0.00000 -0.00019 -0.00019 1.90382 A26 1.58486 -0.00002 0.00000 -0.00061 -0.00061 1.58424 A27 1.72639 0.00000 0.00000 -0.00059 -0.00059 1.72580 A28 1.30288 -0.00001 0.00000 -0.00037 -0.00037 1.30251 A29 2.04063 0.00000 0.00000 0.00072 0.00072 2.04135 A30 2.09432 0.00000 0.00000 -0.00002 -0.00002 2.09430 A31 2.09538 0.00000 0.00000 -0.00005 -0.00005 2.09533 A32 2.00987 0.00001 0.00000 0.00019 0.00019 2.01006 A33 1.90486 0.00001 0.00000 0.00018 0.00018 1.90504 A34 1.58445 0.00000 0.00000 -0.00002 -0.00002 1.58443 A35 1.72621 0.00001 0.00000 0.00039 0.00039 1.72659 A36 2.04175 -0.00001 0.00000 0.00012 0.00012 2.04187 A37 1.30276 0.00001 0.00000 -0.00020 -0.00020 1.30257 A38 2.09532 0.00000 0.00000 -0.00025 -0.00025 2.09506 A39 2.09405 -0.00001 0.00000 -0.00002 -0.00002 2.09404 A40 2.00980 0.00000 0.00000 0.00013 0.00013 2.00993 A41 1.31636 0.00000 0.00000 -0.00013 -0.00013 1.31622 A42 1.31646 0.00000 0.00000 -0.00038 -0.00038 1.31607 D1 0.11484 0.00000 0.00000 -0.00007 -0.00007 0.11477 D2 2.80274 0.00000 0.00000 -0.00020 -0.00020 2.80254 D3 -1.89048 0.00000 0.00000 -0.00007 -0.00007 -1.89056 D4 3.01654 -0.00001 0.00000 -0.00028 -0.00028 3.01627 D5 -0.57874 -0.00001 0.00000 -0.00041 -0.00041 -0.57915 D6 1.01122 -0.00001 0.00000 -0.00028 -0.00028 1.01094 D7 0.00046 0.00000 0.00000 -0.00028 -0.00028 0.00018 D8 -2.90344 0.00000 0.00000 0.00032 0.00032 -2.90311 D9 -1.02847 0.00000 0.00000 -0.00029 -0.00029 -1.02876 D10 2.90390 -0.00001 0.00000 -0.00047 -0.00047 2.90342 D11 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 D12 1.87497 0.00000 0.00000 -0.00049 -0.00049 1.87448 D13 1.02944 0.00000 0.00000 -0.00058 -0.00058 1.02886 D14 -1.87446 0.00000 0.00000 0.00002 0.00002 -1.87443 D15 0.00051 0.00001 0.00000 -0.00060 -0.00060 -0.00008 D16 3.09804 0.00000 0.00000 0.00039 0.00039 3.09843 D17 -1.07219 0.00000 0.00000 0.00046 0.00046 -1.07173 D18 -0.86429 -0.00001 0.00000 0.00070 0.00070 -0.86359 D19 -2.99809 0.00000 0.00000 0.00068 0.00068 -2.99741 D20 -3.05995 0.00000 0.00000 0.00062 0.00062 -3.05933 D21 1.08943 0.00000 0.00000 0.00060 0.00060 1.09003 D22 -3.01560 0.00000 0.00000 -0.00001 -0.00001 -3.01562 D23 0.57798 0.00000 0.00000 0.00080 0.00080 0.57878 D24 -1.00990 0.00000 0.00000 -0.00025 -0.00025 -1.01014 D25 -0.11343 0.00000 0.00000 -0.00061 -0.00061 -0.11404 D26 -2.80303 -0.00001 0.00000 0.00021 0.00021 -2.80283 D27 1.89228 0.00000 0.00000 -0.00084 -0.00084 1.89143 D28 1.07107 0.00000 0.00000 0.00078 0.00078 1.07185 D29 -3.09927 0.00000 0.00000 0.00070 0.00070 -3.09857 D30 0.86244 0.00000 0.00000 0.00101 0.00101 0.86345 D31 2.99651 -0.00001 0.00000 0.00069 0.00069 2.99720 D32 3.05822 0.00000 0.00000 0.00092 0.00092 3.05914 D33 -1.09090 0.00000 0.00000 0.00059 0.00059 -1.09030 D34 0.00091 -0.00001 0.00000 -0.00095 -0.00095 -0.00004 D35 0.44044 -0.00002 0.00000 -0.00085 -0.00085 0.43959 D36 -1.80070 -0.00001 0.00000 -0.00117 -0.00117 -1.80187 D37 1.79035 0.00000 0.00000 -0.00087 -0.00087 1.78949 D38 -0.43845 -0.00001 0.00000 -0.00080 -0.00080 -0.43925 D39 0.00108 -0.00001 0.00000 -0.00070 -0.00070 0.00038 D40 -2.24005 -0.00001 0.00000 -0.00102 -0.00102 -2.24108 D41 1.35099 0.00000 0.00000 -0.00071 -0.00071 1.35028 D42 -1.78861 0.00001 0.00000 -0.00004 -0.00004 -1.78865 D43 -1.34908 0.00000 0.00000 0.00005 0.00005 -1.34902 D44 2.69297 0.00001 0.00000 -0.00027 -0.00027 2.69271 D45 0.00084 0.00001 0.00000 0.00004 0.00004 0.00088 D46 1.80140 -0.00001 0.00000 -0.00040 -0.00040 1.80101 D47 2.24094 -0.00001 0.00000 -0.00030 -0.00030 2.24064 D48 -0.00020 -0.00001 0.00000 -0.00062 -0.00062 -0.00082 D49 -2.69234 0.00000 0.00000 -0.00031 -0.00031 -2.69265 D50 0.58110 0.00000 0.00000 -0.00042 -0.00042 0.58069 D51 -1.50710 0.00000 0.00000 -0.00017 -0.00017 -1.50727 D52 2.06224 -0.00001 0.00000 -0.00046 -0.00046 2.06178 D53 -0.58064 0.00001 0.00000 -0.00022 -0.00022 -0.58086 D54 1.50829 0.00002 0.00000 0.00023 0.00023 1.50852 D55 -2.06208 0.00001 0.00000 -0.00010 -0.00010 -2.06218 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.078541D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3832 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4071 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.9757 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0841 -DE/DX = 0.0 ! ! R7 R(2,12) 2.2706 -DE/DX = 0.0 ! ! R8 R(2,15) 2.5384 -DE/DX = 0.0 ! ! R9 R(5,12) 2.4239 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3829 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,14) 2.9779 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R15 R(7,11) 2.2744 -DE/DX = 0.0 ! ! R16 R(7,14) 2.5415 -DE/DX = 0.0 ! ! R17 R(10,11) 2.4261 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3859 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0842 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0313 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.911 -DE/DX = 0.0 ! ! A4 A(3,1,15) 100.1291 -DE/DX = 0.0 ! ! A5 A(6,1,15) 100.3464 -DE/DX = 0.0 ! ! A6 A(1,2,4) 120.0208 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.6575 -DE/DX = 0.0 ! ! A8 A(1,2,12) 102.3003 -DE/DX = 0.0 ! ! A9 A(4,2,5) 114.4792 -DE/DX = 0.0 ! ! A10 A(4,2,12) 104.451 -DE/DX = 0.0 ! ! A11 A(4,2,15) 88.5932 -DE/DX = 0.0 ! ! A12 A(5,2,15) 109.2754 -DE/DX = 0.0 ! ! A13 A(1,6,7) 122.0412 -DE/DX = 0.0 ! ! A14 A(1,6,8) 117.9097 -DE/DX = 0.0 ! ! A15 A(1,6,14) 100.2603 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.6646 -DE/DX = 0.0 ! ! A17 A(8,6,14) 100.1986 -DE/DX = 0.0 ! ! A18 A(6,7,9) 120.0346 -DE/DX = 0.0 ! ! A19 A(6,7,10) 120.6706 -DE/DX = 0.0 ! ! A20 A(6,7,11) 102.2318 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.4895 -DE/DX = 0.0 ! ! A22 A(9,7,11) 104.5031 -DE/DX = 0.0 ! ! A23 A(9,7,14) 88.6355 -DE/DX = 0.0 ! ! A24 A(10,7,14) 109.1679 -DE/DX = 0.0 ! ! A25 A(7,11,12) 109.0919 -DE/DX = 0.0 ! ! A26 A(7,11,13) 90.8057 -DE/DX = 0.0 ! ! A27 A(10,11,12) 98.9148 -DE/DX = 0.0 ! ! A28 A(10,11,13) 74.6495 -DE/DX = 0.0 ! ! A29 A(10,11,14) 116.9198 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.9957 -DE/DX = 0.0 ! ! A31 A(12,11,14) 120.0566 -DE/DX = 0.0 ! ! A32 A(13,11,14) 115.157 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.1405 -DE/DX = 0.0 ! ! A34 A(2,12,16) 90.7824 -DE/DX = 0.0 ! ! A35 A(5,12,11) 98.9043 -DE/DX = 0.0 ! ! A36 A(5,12,15) 116.9838 -DE/DX = 0.0 ! ! A37 A(5,12,16) 74.6428 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.0527 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9805 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.1529 -DE/DX = 0.0 ! ! A41 A(6,14,11) 75.4217 -DE/DX = 0.0 ! ! A42 A(1,15,12) 75.4274 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.5798 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 160.585 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -108.3167 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.8353 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -33.1595 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) 57.9387 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0263 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3546 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -58.9269 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 166.381 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 107.4278 -DE/DX = 0.0 ! ! D13 D(15,1,6,7) 58.9825 -DE/DX = 0.0 ! ! D14 D(15,1,6,8) -107.3984 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 0.0294 -DE/DX = 0.0 ! ! D16 D(3,1,15,12) 177.5045 -DE/DX = 0.0 ! ! D17 D(6,1,15,12) -61.4321 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -49.5199 -DE/DX = 0.0 ! ! D19 D(1,2,12,16) -171.7781 -DE/DX = 0.0 ! ! D20 D(4,2,12,11) -175.3221 -DE/DX = 0.0 ! ! D21 D(4,2,12,16) 62.4197 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) -172.7814 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 33.1158 -DE/DX = 0.0 ! ! D24 D(1,6,7,11) -57.8628 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) -6.4993 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) -160.602 -DE/DX = 0.0 ! ! D27 D(8,6,7,11) 108.4194 -DE/DX = 0.0 ! ! D28 D(1,6,14,11) 61.368 -DE/DX = 0.0 ! ! D29 D(8,6,14,11) -177.5752 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 49.4143 -DE/DX = 0.0 ! ! D31 D(6,7,11,13) 171.6873 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) 175.2232 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) -62.5038 -DE/DX = 0.0 ! ! D34 D(7,11,12,2) 0.052 -DE/DX = 0.0 ! ! D35 D(7,11,12,5) 25.2354 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -103.1723 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 102.5797 -DE/DX = 0.0 ! ! D38 D(10,11,12,2) -25.1214 -DE/DX = 0.0 ! ! D39 D(10,11,12,5) 0.062 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) -128.3457 -DE/DX = 0.0 ! ! D41 D(10,11,12,16) 77.4063 -DE/DX = 0.0 ! ! D42 D(13,11,12,2) -102.4797 -DE/DX = 0.0 ! ! D43 D(13,11,12,5) -77.2963 -DE/DX = 0.0 ! ! D44 D(13,11,12,15) 154.296 -DE/DX = 0.0 ! ! D45 D(13,11,12,16) 0.0479 -DE/DX = 0.0 ! ! D46 D(14,11,12,2) 103.2127 -DE/DX = 0.0 ! ! D47 D(14,11,12,5) 128.3961 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.0115 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) -154.2596 -DE/DX = 0.0 ! ! D50 D(10,11,14,6) 33.2948 -DE/DX = 0.0 ! ! D51 D(12,11,14,6) -86.3503 -DE/DX = 0.0 ! ! D52 D(13,11,14,6) 118.1578 -DE/DX = 0.0 ! ! D53 D(5,12,15,1) -33.2685 -DE/DX = 0.0 ! ! D54 D(11,12,15,1) 86.4188 -DE/DX = 0.0 ! ! D55 D(16,12,15,1) -118.1487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839948 0.708824 0.261335 2 6 0 -1.100254 -0.447114 0.088802 3 1 0 -1.334443 1.669892 0.178068 4 1 0 -0.019731 -0.390577 -0.018619 5 1 0 -1.465605 -1.397765 0.460243 6 6 0 -3.247000 0.702115 0.256681 7 6 0 -3.974569 -0.460590 0.079875 8 1 0 -3.761065 1.658341 0.170040 9 1 0 -5.054728 -0.414412 -0.035586 10 1 0 -3.602664 -1.407838 0.453470 11 6 0 -3.217730 -1.201246 -1.932974 12 6 0 -1.831821 -1.193157 -1.927071 13 1 0 -3.755884 -2.136596 -1.808408 14 1 0 -3.763123 -0.421360 -2.452465 15 1 0 -1.291249 -0.407041 -2.442089 16 1 0 -1.284105 -2.122425 -1.798638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383151 0.000000 3 H 1.089092 2.131790 0.000000 4 H 2.144818 1.087320 2.452077 0.000000 5 H 2.148817 1.084060 3.083398 1.826003 0.000000 6 C 1.407075 2.440785 2.144911 3.418337 2.761214 7 C 2.440710 2.874361 3.393945 3.956684 2.705158 8 H 2.144903 3.394032 2.426663 4.269805 3.833163 9 H 3.418279 3.956565 4.269718 5.035082 3.754282 10 H 2.761221 2.705185 3.833157 3.754343 2.137093 11 C 3.218951 3.023243 4.030720 3.814333 2.972549 12 C 2.899433 2.270575 3.588320 2.751361 2.423890 13 H 4.006377 3.675068 4.929382 4.495638 3.307268 14 H 3.512923 3.680975 4.146266 4.465147 3.836121 15 H 2.975689 2.538404 3.343761 2.736829 3.071720 16 H 3.545197 2.530395 4.276864 2.786827 2.379205 6 7 8 9 10 6 C 0.000000 7 C 1.382933 0.000000 8 H 1.089099 2.131568 0.000000 9 H 2.144746 1.087293 2.451969 0.000000 10 H 2.148750 1.084050 3.083322 1.826078 0.000000 11 C 2.901419 2.274410 3.590978 2.755677 2.426102 12 C 3.219248 3.025864 4.031240 3.817236 2.974717 13 H 3.547088 2.534251 4.279699 2.792098 2.381313 14 H 2.977928 2.541455 3.347042 2.740364 3.073002 15 H 3.512628 3.682849 4.145963 4.467112 3.837772 16 H 4.006909 3.678193 4.930032 4.499251 3.310338 11 12 13 14 15 11 C 0.000000 12 C 1.385945 0.000000 13 H 1.086280 2.146201 0.000000 14 H 1.084226 2.145143 1.832183 0.000000 15 H 2.145061 1.084177 3.076904 2.471938 0.000000 16 H 2.146048 1.086291 2.471839 3.076791 1.832109 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 -1.319938 0.708226 -0.289691 2 6 0 -0.440856 1.438007 0.489887 3 1 0 -1.865666 1.220487 -1.080823 4 1 0 -0.383944 2.518228 0.379674 5 1 0 -0.121947 1.067790 1.457576 6 6 0 -1.325738 -0.698838 -0.290055 7 6 0 -0.453295 -1.436327 0.489339 8 1 0 -1.875678 -1.206155 -1.081466 9 1 0 -0.404566 -2.516811 0.378041 10 1 0 -0.131056 -1.069283 1.457124 11 6 0 1.575003 -0.697857 -0.227327 12 6 0 1.578753 0.688083 -0.227264 13 1 0 2.072219 -1.242310 0.570391 14 1 0 1.470264 -1.240573 -1.160084 15 1 0 1.477141 1.231355 -1.159986 16 1 0 2.079655 1.229518 0.570215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405971 3.4573550 2.2551512 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18532 -10.18526 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80028 -0.73934 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40128 -0.39987 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00863 0.01959 0.09612 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15217 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32429 Alpha virt. eigenvalues -- 0.36493 0.43183 0.46598 0.50499 0.52395 Alpha virt. eigenvalues -- 0.55561 0.57717 0.58426 0.61579 0.62710 Alpha virt. eigenvalues -- 0.64310 0.65792 0.67233 0.67548 0.73021 Alpha virt. eigenvalues -- 0.74528 0.82097 0.85461 0.86435 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93858 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98965 1.00750 1.05955 1.07028 Alpha virt. eigenvalues -- 1.11165 1.16086 1.23212 1.28857 1.38668 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52964 1.60923 1.61219 Alpha virt. eigenvalues -- 1.73968 1.76513 1.82979 1.92150 1.93225 Alpha virt. eigenvalues -- 1.96092 1.97567 1.99289 2.03554 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13043 2.19532 2.19769 2.25201 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43196 2.52861 2.57670 Alpha virt. eigenvalues -- 2.60457 2.60931 2.67142 2.70073 2.87025 Alpha virt. eigenvalues -- 3.05018 4.12016 4.22894 4.27924 4.28732 Alpha virt. eigenvalues -- 4.43245 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789284 0.564489 0.369504 -0.026906 -0.029599 0.546408 2 C 0.564489 5.097805 -0.059613 0.362250 0.370684 -0.043036 3 H 0.369504 -0.059613 0.617451 -0.007311 0.005449 -0.045292 4 H -0.026906 0.362250 -0.007311 0.573380 -0.043170 0.005470 5 H -0.029599 0.370684 0.005449 -0.043170 0.564548 -0.013388 6 C 0.546408 -0.043036 -0.045292 0.005470 -0.013388 4.788718 7 C -0.043062 -0.030620 0.006657 0.000390 0.005835 0.564654 8 H -0.045314 0.006655 -0.008009 -0.000159 -0.000012 0.369499 9 H 0.005468 0.000389 -0.000159 -0.000007 -0.000092 -0.026892 10 H -0.013397 0.005835 -0.000012 -0.000091 0.005132 -0.029612 11 C -0.022250 -0.014247 -0.000101 0.000943 -0.006353 -0.013485 12 C -0.013697 0.090633 0.000599 -0.004617 -0.013495 -0.022150 13 H 0.000522 0.000866 0.000006 -0.000025 0.000435 0.000306 14 H 0.000451 0.000600 -0.000006 -0.000024 -0.000001 -0.002499 15 H -0.002530 -0.007056 0.000402 -0.000786 0.000924 0.000447 16 H 0.000313 -0.008665 -0.000044 0.000386 -0.002780 0.000523 7 8 9 10 11 12 1 C -0.043062 -0.045314 0.005468 -0.013397 -0.022250 -0.013697 2 C -0.030620 0.006655 0.000389 0.005835 -0.014247 0.090633 3 H 0.006657 -0.008009 -0.000159 -0.000012 -0.000101 0.000599 4 H 0.000390 -0.000159 -0.000007 -0.000091 0.000943 -0.004617 5 H 0.005835 -0.000012 -0.000092 0.005132 -0.006353 -0.013495 6 C 0.564654 0.369499 -0.026892 -0.029612 -0.013485 -0.022150 7 C 5.097433 -0.059620 0.362294 0.370633 0.090465 -0.014112 8 H -0.059620 0.617472 -0.007314 0.005453 0.000602 -0.000099 9 H 0.362294 -0.007314 0.573326 -0.043182 -0.004562 0.000931 10 H 0.370633 0.005453 -0.043182 0.564527 -0.013337 -0.006307 11 C 0.090465 0.000602 -0.004562 -0.013337 5.022876 0.570363 12 C -0.014112 -0.000099 0.000931 -0.006307 0.570363 5.022985 13 H -0.008558 -0.000044 0.000386 -0.002742 0.376828 -0.038187 14 H -0.006947 0.000396 -0.000773 0.000907 0.382173 -0.034310 15 H 0.000600 -0.000006 -0.000023 0.000000 -0.034296 0.382184 16 H 0.000867 0.000006 -0.000025 0.000429 -0.038170 0.376820 13 14 15 16 1 C 0.000522 0.000451 -0.002530 0.000313 2 C 0.000866 0.000600 -0.007056 -0.008665 3 H 0.000006 -0.000006 0.000402 -0.000044 4 H -0.000025 -0.000024 -0.000786 0.000386 5 H 0.000435 -0.000001 0.000924 -0.002780 6 C 0.000306 -0.002499 0.000447 0.000523 7 C -0.008558 -0.006947 0.000600 0.000867 8 H -0.000044 0.000396 -0.000006 0.000006 9 H 0.000386 -0.000773 -0.000023 -0.000025 10 H -0.002742 0.000907 0.000000 0.000429 11 C 0.376828 0.382173 -0.034296 -0.038170 12 C -0.038187 -0.034310 0.382184 0.376820 13 H 0.570627 -0.042375 0.004828 -0.008119 14 H -0.042375 0.553324 -0.007939 0.004827 15 H 0.004828 -0.007939 0.553335 -0.042368 16 H -0.008119 0.004827 -0.042368 0.570636 Mulliken atomic charges: 1 1 C -0.079682 2 C -0.336970 3 H 0.120479 4 H 0.140277 5 H 0.155882 6 C -0.079671 7 C -0.336909 8 H 0.120495 9 H 0.140233 10 H 0.155765 11 C -0.297448 12 C -0.297540 13 H 0.145246 14 H 0.152195 15 H 0.152283 16 H 0.145365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040797 2 C -0.040811 6 C 0.040824 7 C -0.040911 11 C -0.000007 12 C 0.000108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3940 Y= 0.0007 Z= 0.0064 Tot= 0.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6364 YY= -35.6281 ZZ= -36.6996 XY= 0.0207 XZ= 2.5897 YZ= -0.0093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9817 YY= 2.0266 ZZ= 0.9551 XY= 0.0207 XZ= 2.5897 YZ= -0.0093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6389 YYY= -0.0091 ZZZ= 0.1716 XYY= 1.1163 XXY= 0.0061 XXZ= -1.8792 XZZ= 1.1856 YZZ= -0.0041 YYZ= -1.1638 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2588 YYYY= -313.5878 ZZZZ= -102.5924 XXXY= 0.0942 XXXZ= 16.8174 YYYX= 0.0959 YYYZ= -0.0393 ZZZX= 2.7288 ZZZY= -0.0135 XXYY= -122.2967 XXZZ= -82.8312 YYZZ= -71.9608 XXYZ= -0.0205 YYXZ= 4.1427 ZZXY= -0.0006 N-N= 2.239754345970D+02 E-N=-9.900753357965D+02 KE= 2.321596220312D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Feb-2011\ 0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\pr ototype_ts_dft\\0,1\C,-1.8399479591,0.7088237426,0.2613346749\C,-1.100 2541189,-0.4471143409,0.0888023186\H,-1.3344428783,1.6698917472,0.1780 67707\H,-0.0197314332,-0.3905768569,-0.0186192415\H,-1.4656048903,-1.3 977650042,0.4602426771\C,-3.2469996926,0.7021154962,0.2566810416\C,-3. 9745692708,-0.4605903027,0.079874829\H,-3.7610647261,1.6583409563,0.17 00397832\H,-5.0547280361,-0.4144117504,-0.0355855872\H,-3.6026636412,- 1.4078381093,0.4534695071\C,-3.2177297424,-1.2012463972,-1.9329744374\ C,-1.8318207855,-1.1931568699,-1.9270706111\H,-3.7558839596,-2.1365956 918,-1.8084079163\H,-3.7631231179,-0.4213604978,-2.4524649052\H,-1.291 2487359,-0.4070413163,-2.4420893001\H,-1.2841046623,-2.1224251549,-1.7 986377699\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438962\RMSD=7.9 52e-09\RMSF=3.180e-05\Dipole=0.0017674,-0.1010728,-0.1175451\Quadrupol e=1.5067097,1.4060484,-2.9127581,0.0031414,0.019935,-1.0888768\PG=C01 [X(C6H10)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 28 minutes 16.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:43:56 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------- prototype_ts_dft ---------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.8399479591,0.7088237426,0.2613346749 C,0,-1.1002541189,-0.4471143409,0.0888023186 H,0,-1.3344428783,1.6698917472,0.178067707 H,0,-0.0197314332,-0.3905768569,-0.0186192415 H,0,-1.4656048903,-1.3977650042,0.4602426771 C,0,-3.2469996926,0.7021154962,0.2566810416 C,0,-3.9745692708,-0.4605903027,0.079874829 H,0,-3.7610647261,1.6583409563,0.1700397832 H,0,-5.0547280361,-0.4144117504,-0.0355855872 H,0,-3.6026636412,-1.4078381093,0.4534695071 C,0,-3.2177297424,-1.2012463972,-1.9329744374 C,0,-1.8318207855,-1.1931568699,-1.9270706111 H,0,-3.7558839596,-2.1365956918,-1.8084079163 H,0,-3.7631231179,-0.4213604978,-2.4524649052 H,0,-1.2912487359,-0.4070413163,-2.4420893001 H,0,-1.2841046623,-2.1224251549,-1.7986377699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3832 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4071 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.9757 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0841 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.2706 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.5384 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.4239 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.9779 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.2744 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.5415 calculate D2E/DX2 analytically ! ! R17 R(10,11) 2.4261 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3859 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0842 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6676 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0313 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.911 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 100.1291 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 100.3464 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 120.0208 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.6575 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 102.3003 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.4792 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 104.451 calculate D2E/DX2 analytically ! ! A11 A(4,2,15) 88.5932 calculate D2E/DX2 analytically ! ! A12 A(5,2,15) 109.2754 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 122.0412 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 117.9097 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 100.2603 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 118.6646 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 100.1986 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 120.0346 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 120.6706 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 102.2318 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.4895 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 104.5031 calculate D2E/DX2 analytically ! ! A23 A(9,7,14) 88.6355 calculate D2E/DX2 analytically ! ! A24 A(10,7,14) 109.1679 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 109.0919 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 90.8057 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 98.9148 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 74.6495 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 116.9198 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.9957 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 120.0566 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 115.157 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 109.1405 calculate D2E/DX2 analytically ! ! A34 A(2,12,16) 90.7824 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 98.9043 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 116.9838 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 74.6428 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.0527 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 119.9805 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 115.1529 calculate D2E/DX2 analytically ! ! A41 A(6,14,11) 75.4217 calculate D2E/DX2 analytically ! ! A42 A(1,15,12) 75.4274 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 6.5798 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 160.585 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -108.3167 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 172.8353 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -33.1595 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) 57.9387 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0263 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.3546 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -58.9269 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 166.381 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 107.4278 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,7) 58.9825 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,8) -107.3984 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 0.0294 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,12) 177.5045 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,12) -61.4321 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) -49.5199 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,16) -171.7781 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) -175.3221 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,16) 62.4197 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) -172.7814 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 33.1158 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) -57.8628 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) -6.4993 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) -160.602 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) 108.4194 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,11) 61.368 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) -177.5752 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 49.4143 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 171.6873 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 175.2232 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -62.5038 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) 0.052 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) 25.2354 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -103.1723 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 102.5797 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) -25.1214 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) 0.062 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -128.3457 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 77.4063 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -102.4797 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -77.2963 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) 154.296 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) 0.0479 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 103.2127 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 128.3961 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0115 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -154.2596 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,6) 33.2948 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,6) -86.3503 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,6) 118.1578 calculate D2E/DX2 analytically ! ! D53 D(5,12,15,1) -33.2685 calculate D2E/DX2 analytically ! ! D54 D(11,12,15,1) 86.4188 calculate D2E/DX2 analytically ! ! D55 D(16,12,15,1) -118.1487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839948 0.708824 0.261335 2 6 0 -1.100254 -0.447114 0.088802 3 1 0 -1.334443 1.669892 0.178068 4 1 0 -0.019731 -0.390577 -0.018619 5 1 0 -1.465605 -1.397765 0.460243 6 6 0 -3.247000 0.702115 0.256681 7 6 0 -3.974569 -0.460590 0.079875 8 1 0 -3.761065 1.658341 0.170040 9 1 0 -5.054728 -0.414412 -0.035586 10 1 0 -3.602664 -1.407838 0.453470 11 6 0 -3.217730 -1.201246 -1.932974 12 6 0 -1.831821 -1.193157 -1.927071 13 1 0 -3.755884 -2.136596 -1.808408 14 1 0 -3.763123 -0.421360 -2.452465 15 1 0 -1.291249 -0.407041 -2.442089 16 1 0 -1.284105 -2.122425 -1.798638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383151 0.000000 3 H 1.089092 2.131790 0.000000 4 H 2.144818 1.087320 2.452077 0.000000 5 H 2.148817 1.084060 3.083398 1.826003 0.000000 6 C 1.407075 2.440785 2.144911 3.418337 2.761214 7 C 2.440710 2.874361 3.393945 3.956684 2.705158 8 H 2.144903 3.394032 2.426663 4.269805 3.833163 9 H 3.418279 3.956565 4.269718 5.035082 3.754282 10 H 2.761221 2.705185 3.833157 3.754343 2.137093 11 C 3.218951 3.023243 4.030720 3.814333 2.972549 12 C 2.899433 2.270575 3.588320 2.751361 2.423890 13 H 4.006377 3.675068 4.929382 4.495638 3.307268 14 H 3.512923 3.680975 4.146266 4.465147 3.836121 15 H 2.975689 2.538404 3.343761 2.736829 3.071720 16 H 3.545197 2.530395 4.276864 2.786827 2.379205 6 7 8 9 10 6 C 0.000000 7 C 1.382933 0.000000 8 H 1.089099 2.131568 0.000000 9 H 2.144746 1.087293 2.451969 0.000000 10 H 2.148750 1.084050 3.083322 1.826078 0.000000 11 C 2.901419 2.274410 3.590978 2.755677 2.426102 12 C 3.219248 3.025864 4.031240 3.817236 2.974717 13 H 3.547088 2.534251 4.279699 2.792098 2.381313 14 H 2.977928 2.541455 3.347042 2.740364 3.073002 15 H 3.512628 3.682849 4.145963 4.467112 3.837772 16 H 4.006909 3.678193 4.930032 4.499251 3.310338 11 12 13 14 15 11 C 0.000000 12 C 1.385945 0.000000 13 H 1.086280 2.146201 0.000000 14 H 1.084226 2.145143 1.832183 0.000000 15 H 2.145061 1.084177 3.076904 2.471938 0.000000 16 H 2.146048 1.086291 2.471839 3.076791 1.832109 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 -1.319938 0.708226 -0.289691 2 6 0 -0.440856 1.438007 0.489887 3 1 0 -1.865666 1.220487 -1.080823 4 1 0 -0.383944 2.518228 0.379674 5 1 0 -0.121947 1.067790 1.457576 6 6 0 -1.325738 -0.698838 -0.290055 7 6 0 -0.453295 -1.436327 0.489339 8 1 0 -1.875678 -1.206155 -1.081466 9 1 0 -0.404566 -2.516811 0.378041 10 1 0 -0.131056 -1.069283 1.457124 11 6 0 1.575003 -0.697857 -0.227327 12 6 0 1.578753 0.688083 -0.227264 13 1 0 2.072219 -1.242310 0.570391 14 1 0 1.470264 -1.240573 -1.160084 15 1 0 1.477141 1.231355 -1.159986 16 1 0 2.079655 1.229518 0.570215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405971 3.4573550 2.2551512 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9754345970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896216 A.U. after 1 cycles Convg = 0.5515D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.04D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.88D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.36D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-14 1.97D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18532 -10.18526 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80028 -0.73934 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40128 -0.39987 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00863 0.01959 0.09612 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15217 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32429 Alpha virt. eigenvalues -- 0.36493 0.43183 0.46598 0.50499 0.52395 Alpha virt. eigenvalues -- 0.55561 0.57717 0.58426 0.61579 0.62710 Alpha virt. eigenvalues -- 0.64310 0.65792 0.67233 0.67548 0.73021 Alpha virt. eigenvalues -- 0.74528 0.82097 0.85461 0.86435 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93858 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98965 1.00750 1.05955 1.07028 Alpha virt. eigenvalues -- 1.11165 1.16086 1.23212 1.28857 1.38668 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52964 1.60923 1.61219 Alpha virt. eigenvalues -- 1.73968 1.76513 1.82979 1.92150 1.93225 Alpha virt. eigenvalues -- 1.96092 1.97567 1.99289 2.03554 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13043 2.19532 2.19769 2.25201 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43196 2.52861 2.57670 Alpha virt. eigenvalues -- 2.60457 2.60931 2.67142 2.70073 2.87025 Alpha virt. eigenvalues -- 3.05018 4.12016 4.22894 4.27924 4.28732 Alpha virt. eigenvalues -- 4.43245 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789284 0.564489 0.369504 -0.026906 -0.029599 0.546408 2 C 0.564489 5.097805 -0.059613 0.362250 0.370684 -0.043036 3 H 0.369504 -0.059613 0.617452 -0.007311 0.005449 -0.045292 4 H -0.026906 0.362250 -0.007311 0.573381 -0.043170 0.005470 5 H -0.029599 0.370684 0.005449 -0.043170 0.564549 -0.013388 6 C 0.546408 -0.043036 -0.045292 0.005470 -0.013388 4.788717 7 C -0.043062 -0.030620 0.006657 0.000390 0.005835 0.564654 8 H -0.045314 0.006655 -0.008009 -0.000159 -0.000012 0.369499 9 H 0.005468 0.000389 -0.000159 -0.000007 -0.000092 -0.026892 10 H -0.013397 0.005835 -0.000012 -0.000091 0.005132 -0.029612 11 C -0.022250 -0.014247 -0.000101 0.000943 -0.006353 -0.013485 12 C -0.013697 0.090633 0.000599 -0.004617 -0.013495 -0.022150 13 H 0.000522 0.000866 0.000006 -0.000025 0.000435 0.000306 14 H 0.000451 0.000600 -0.000006 -0.000024 -0.000001 -0.002499 15 H -0.002530 -0.007056 0.000402 -0.000786 0.000924 0.000447 16 H 0.000313 -0.008665 -0.000044 0.000386 -0.002780 0.000523 7 8 9 10 11 12 1 C -0.043062 -0.045314 0.005468 -0.013397 -0.022250 -0.013697 2 C -0.030620 0.006655 0.000389 0.005835 -0.014247 0.090633 3 H 0.006657 -0.008009 -0.000159 -0.000012 -0.000101 0.000599 4 H 0.000390 -0.000159 -0.000007 -0.000091 0.000943 -0.004617 5 H 0.005835 -0.000012 -0.000092 0.005132 -0.006353 -0.013495 6 C 0.564654 0.369499 -0.026892 -0.029612 -0.013485 -0.022150 7 C 5.097432 -0.059620 0.362294 0.370633 0.090465 -0.014112 8 H -0.059620 0.617472 -0.007314 0.005453 0.000602 -0.000099 9 H 0.362294 -0.007314 0.573327 -0.043182 -0.004562 0.000931 10 H 0.370633 0.005453 -0.043182 0.564527 -0.013337 -0.006307 11 C 0.090465 0.000602 -0.004562 -0.013337 5.022876 0.570363 12 C -0.014112 -0.000099 0.000931 -0.006307 0.570363 5.022986 13 H -0.008558 -0.000044 0.000386 -0.002742 0.376828 -0.038187 14 H -0.006947 0.000396 -0.000773 0.000907 0.382173 -0.034310 15 H 0.000600 -0.000006 -0.000023 0.000000 -0.034296 0.382184 16 H 0.000867 0.000006 -0.000025 0.000429 -0.038170 0.376820 13 14 15 16 1 C 0.000522 0.000451 -0.002530 0.000313 2 C 0.000866 0.000600 -0.007056 -0.008665 3 H 0.000006 -0.000006 0.000402 -0.000044 4 H -0.000025 -0.000024 -0.000786 0.000386 5 H 0.000435 -0.000001 0.000924 -0.002780 6 C 0.000306 -0.002499 0.000447 0.000523 7 C -0.008558 -0.006947 0.000600 0.000867 8 H -0.000044 0.000396 -0.000006 0.000006 9 H 0.000386 -0.000773 -0.000023 -0.000025 10 H -0.002742 0.000907 0.000000 0.000429 11 C 0.376828 0.382173 -0.034296 -0.038170 12 C -0.038187 -0.034310 0.382184 0.376820 13 H 0.570627 -0.042375 0.004828 -0.008119 14 H -0.042375 0.553324 -0.007939 0.004827 15 H 0.004828 -0.007939 0.553335 -0.042368 16 H -0.008119 0.004827 -0.042368 0.570636 Mulliken atomic charges: 1 1 C -0.079682 2 C -0.336969 3 H 0.120479 4 H 0.140276 5 H 0.155882 6 C -0.079670 7 C -0.336908 8 H 0.120495 9 H 0.140232 10 H 0.155765 11 C -0.297448 12 C -0.297541 13 H 0.145246 14 H 0.152195 15 H 0.152283 16 H 0.145365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040796 2 C -0.040811 6 C 0.040825 7 C -0.040911 11 C -0.000006 12 C 0.000107 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.061089 2 C 0.067335 3 H 0.005098 4 H 0.002087 5 H -0.004528 6 C -0.060054 7 C 0.066631 8 H 0.005042 9 H 0.002051 10 H -0.004382 11 C -0.008467 12 C -0.008139 13 H 0.004293 14 H -0.005095 15 H -0.005154 16 H 0.004372 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055991 2 C 0.064893 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.055012 7 C 0.064300 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.009269 12 C -0.008921 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3940 Y= 0.0006 Z= 0.0064 Tot= 0.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6364 YY= -35.6281 ZZ= -36.6996 XY= 0.0207 XZ= 2.5897 YZ= -0.0093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9817 YY= 2.0266 ZZ= 0.9551 XY= 0.0207 XZ= 2.5897 YZ= -0.0093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6389 YYY= -0.0091 ZZZ= 0.1716 XYY= 1.1164 XXY= 0.0061 XXZ= -1.8792 XZZ= 1.1856 YZZ= -0.0041 YYZ= -1.1638 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2589 YYYY= -313.5878 ZZZZ= -102.5924 XXXY= 0.0942 XXXZ= 16.8174 YYYX= 0.0959 YYYZ= -0.0393 ZZZX= 2.7288 ZZZY= -0.0135 XXYY= -122.2967 XXZZ= -82.8312 YYZZ= -71.9608 XXYZ= -0.0205 YYXZ= 4.1427 ZZXY= -0.0006 N-N= 2.239754345970D+02 E-N=-9.900753309481D+02 KE= 2.321596205600D+02 Exact polarizability: 76.081 0.029 80.749 6.788 -0.029 50.529 Approx polarizability: 130.585 0.026 137.848 12.377 -0.062 74.224 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.8190 -6.0108 -0.0002 0.0001 0.0002 9.7041 Low frequencies --- 19.5012 135.8218 203.7117 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.8187 135.7687 203.6992 Red. masses -- 8.2392 2.1671 3.9479 Frc consts -- 1.3371 0.0235 0.0965 IR Inten -- 5.7883 0.7236 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 2 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 3 1 -0.09 0.01 0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 4 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 5 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 7 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 -0.21 -0.04 0.13 9 1 0.24 0.10 -0.06 -0.10 -0.05 -0.13 -0.31 -0.13 0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 -0.06 0.01 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 12 6 -0.38 0.11 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 13 1 0.09 0.05 -0.06 0.06 0.29 0.35 0.04 0.02 -0.21 14 1 0.13 0.04 -0.02 0.20 -0.20 0.29 -0.08 0.29 -0.18 15 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 16 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 4 5 6 A A A Frequencies -- 284.4703 377.1069 404.6396 Red. masses -- 2.7215 2.5729 2.8935 Frc consts -- 0.1298 0.2156 0.2791 IR Inten -- 0.3295 0.1092 2.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 6 -0.05 -0.04 0.16 -0.01 0.22 -0.03 -0.04 0.04 0.02 3 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 4 1 -0.04 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.03 -0.08 5 1 -0.14 -0.14 0.15 0.01 0.47 0.06 -0.29 0.10 0.13 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 8 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.16 0.00 -0.47 0.06 0.29 0.08 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.24 -0.10 -0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 13 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 14 1 -0.27 0.00 -0.05 -0.11 0.01 0.01 0.35 -0.09 -0.09 15 1 -0.27 0.01 -0.05 -0.10 -0.01 0.01 -0.35 -0.08 0.09 16 1 0.01 0.00 -0.14 -0.04 -0.01 -0.02 -0.31 -0.04 0.06 7 8 9 A A A Frequencies -- 490.4184 591.2587 623.9361 Red. masses -- 2.5093 2.0019 1.0935 Frc consts -- 0.3556 0.4123 0.2508 IR Inten -- 0.6219 0.0136 1.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 2 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 3 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 4 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 5 1 0.31 0.09 -0.14 0.08 0.47 0.21 0.02 -0.02 0.00 6 6 0.14 0.00 -0.14 -0.11 -0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.34 -0.21 -0.01 -0.10 0.04 0.01 0.00 9 1 0.06 0.03 0.09 0.13 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 0.02 0.03 0.00 11 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.45 0.06 0.24 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 16 1 -0.08 -0.06 0.07 0.03 0.01 -0.02 -0.44 -0.05 0.24 10 11 12 A A A Frequencies -- 696.8227 782.4509 815.2214 Red. masses -- 1.2073 1.5036 1.1179 Frc consts -- 0.3454 0.5424 0.4377 IR Inten -- 24.2146 0.5103 0.1680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.03 0.03 0.01 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.03 3 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 4 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 0.27 -0.04 -0.06 5 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.00 9 1 0.33 0.09 -0.28 0.42 0.10 -0.31 0.28 0.04 -0.07 10 1 -0.19 -0.11 0.14 -0.31 -0.13 0.19 0.31 0.14 -0.19 11 6 0.02 0.00 -0.02 0.04 -0.02 -0.01 -0.02 0.04 0.02 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 13 1 -0.02 -0.01 0.00 0.11 -0.01 -0.05 -0.34 -0.14 0.09 14 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 15 1 0.02 0.00 -0.01 -0.01 0.02 0.03 -0.33 -0.05 0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.2664 910.3430 951.6756 Red. masses -- 1.0297 1.1534 1.3752 Frc consts -- 0.4438 0.5632 0.7338 IR Inten -- 0.2470 13.8279 17.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 2 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 3 1 0.00 -0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 4 1 -0.08 0.01 0.03 -0.27 0.04 0.16 0.08 0.13 0.43 5 1 -0.07 0.03 0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 6 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.09 -0.03 8 1 0.00 0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 9 1 -0.08 -0.01 0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 10 1 -0.07 -0.03 0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 11 6 0.01 -0.01 0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 6 0.01 0.01 0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 13 1 -0.12 -0.43 -0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 14 1 0.09 0.43 -0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 15 1 0.08 -0.43 -0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 -0.12 0.43 -0.18 0.34 -0.12 -0.14 0.13 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5290 984.5483 992.4770 Red. masses -- 1.2876 1.3166 1.1334 Frc consts -- 0.7160 0.7520 0.6578 IR Inten -- 0.1515 2.8088 2.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 0.01 2 6 -0.01 0.07 0.05 -0.06 0.01 0.04 -0.03 0.01 0.02 3 1 -0.30 0.07 0.16 -0.25 0.04 0.18 0.11 0.00 -0.06 4 1 0.54 0.03 -0.01 0.32 -0.04 -0.18 0.15 -0.01 -0.05 5 1 -0.20 -0.06 0.07 0.21 -0.02 -0.07 0.18 -0.05 -0.07 6 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 -0.01 7 6 -0.02 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 8 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 -0.12 0.01 0.06 9 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.14 -0.01 0.05 10 1 -0.20 0.07 0.07 -0.23 -0.02 0.07 -0.19 -0.04 0.08 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.00 0.04 12 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.01 -0.04 13 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 0.29 -0.06 -0.16 14 1 0.11 0.04 -0.05 -0.06 -0.07 0.03 -0.53 0.00 0.11 15 1 0.10 -0.04 -0.04 0.05 -0.07 -0.03 0.53 0.00 -0.11 16 1 0.05 -0.01 -0.03 0.38 -0.07 -0.17 -0.30 -0.05 0.16 19 20 21 A A A Frequencies -- 1010.9926 1016.8683 1110.4261 Red. masses -- 1.1858 1.1255 1.6500 Frc consts -- 0.7141 0.6857 1.1987 IR Inten -- 27.8269 5.3903 1.4946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.06 2 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 3 1 -0.06 -0.07 -0.01 0.39 -0.08 -0.31 0.16 0.54 0.04 4 1 -0.10 0.06 0.20 0.00 0.02 0.07 -0.15 0.05 0.02 5 1 -0.44 -0.02 0.13 0.36 -0.11 -0.19 0.18 0.24 0.10 6 6 0.00 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 6 0.06 -0.02 -0.03 0.02 0.02 0.01 0.07 -0.03 0.05 8 1 -0.10 0.06 0.03 -0.39 -0.08 0.31 0.16 -0.55 0.04 9 1 -0.08 -0.05 0.18 0.01 0.03 -0.09 -0.16 -0.04 0.01 10 1 -0.46 0.01 0.14 -0.32 -0.11 0.17 0.18 -0.25 0.10 11 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 12 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 13 1 -0.28 -0.09 0.12 -0.21 -0.02 0.09 -0.07 -0.04 0.03 14 1 -0.29 -0.13 0.09 0.14 -0.01 -0.03 -0.05 -0.04 0.02 15 1 -0.31 0.13 0.10 -0.12 -0.03 0.03 -0.05 0.04 0.02 16 1 -0.27 0.09 0.11 0.23 -0.03 -0.10 -0.08 0.04 0.03 22 23 24 A A A Frequencies -- 1114.6336 1255.4584 1260.5755 Red. masses -- 1.5296 1.4108 1.7927 Frc consts -- 1.1196 1.3102 1.6784 IR Inten -- 0.4978 0.0410 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 2 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 3 1 -0.13 -0.33 -0.02 -0.06 -0.10 -0.05 0.09 0.26 0.15 4 1 0.39 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 5 1 -0.23 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 6 6 -0.01 -0.08 -0.04 0.01 0.00 0.02 0.04 -0.04 0.04 7 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 0.12 -0.31 0.01 0.06 -0.09 0.05 0.09 -0.26 0.15 9 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.26 0.08 0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 14 1 0.01 0.00 0.00 0.09 0.44 -0.15 0.00 0.37 -0.10 15 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.37 0.06 25 26 27 A A A Frequencies -- 1281.3692 1326.9628 1454.9990 Red. masses -- 1.4708 1.5032 1.2177 Frc consts -- 1.4228 1.5595 1.5188 IR Inten -- 0.2767 1.5200 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.08 0.05 0.01 0.06 -0.05 -0.06 -0.06 2 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 3 1 -0.23 -0.42 -0.24 0.22 0.41 0.22 0.11 0.34 0.09 4 1 -0.05 0.01 0.04 0.03 -0.02 -0.08 0.20 0.04 0.40 5 1 0.25 0.27 0.14 -0.19 -0.23 -0.12 0.10 0.36 0.10 6 6 0.05 0.02 0.08 0.05 -0.01 0.06 0.05 -0.06 0.06 7 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 8 1 0.23 -0.43 0.24 0.21 -0.42 0.22 -0.11 0.34 -0.09 9 1 0.05 0.01 -0.04 0.03 0.02 -0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 -0.19 0.23 -0.12 -0.10 0.37 -0.10 11 6 -0.01 0.00 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 0.08 0.12 0.00 0.05 -0.20 -0.09 0.01 0.00 0.00 14 1 -0.02 -0.09 0.03 0.08 -0.21 0.05 0.01 0.00 0.00 15 1 0.02 -0.09 -0.03 0.08 0.21 0.05 -0.01 -0.01 0.00 16 1 -0.08 0.12 0.00 0.05 0.20 -0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.5022 1514.4978 1568.0241 Red. masses -- 1.1082 1.6313 1.4345 Frc consts -- 1.4545 2.2046 2.0780 IR Inten -- 1.1762 6.8619 2.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 3 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 4 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.26 5 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 7 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.02 0.05 -0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.09 0.02 0.25 10 1 -0.01 0.00 0.00 -0.07 0.30 -0.05 0.03 -0.32 0.08 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 13 1 0.02 -0.38 -0.31 0.02 -0.11 -0.10 0.03 -0.27 -0.27 14 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 15 1 -0.19 -0.40 -0.24 0.09 0.10 0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 0.03 0.10 -0.10 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.6002 1617.3235 3152.7815 Red. masses -- 2.4816 2.3655 1.0816 Frc consts -- 3.8069 3.6456 6.3341 IR Inten -- 1.3543 0.6258 4.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 0.05 0.11 0.09 0.10 -0.03 0.03 -0.04 2 6 -0.06 -0.09 -0.07 -0.09 -0.09 -0.10 0.00 -0.01 0.00 3 1 -0.10 -0.16 -0.05 -0.09 -0.36 -0.04 0.34 -0.32 0.49 4 1 0.08 -0.07 0.23 0.15 -0.07 0.32 0.01 0.20 -0.02 5 1 0.06 0.38 0.07 0.05 0.37 0.03 0.02 -0.03 0.06 6 6 0.05 -0.16 0.04 -0.11 0.11 -0.11 0.03 0.03 0.04 7 6 -0.05 0.08 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 -0.09 0.13 -0.05 0.09 -0.38 0.04 -0.34 -0.31 -0.49 9 1 0.07 0.06 0.20 -0.16 -0.08 -0.34 -0.01 0.19 0.02 10 1 0.05 -0.34 0.07 -0.06 0.40 -0.03 -0.02 -0.03 -0.06 11 6 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.21 0.23 -0.02 -0.01 0.00 0.02 -0.02 0.03 14 1 -0.11 0.22 -0.21 -0.01 -0.01 0.01 0.00 -0.01 -0.02 15 1 -0.11 -0.22 -0.21 0.02 0.01 0.01 0.00 -0.01 0.02 16 1 0.04 -0.21 0.23 0.01 0.01 -0.02 -0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3162.2100 3163.1189 3170.3767 Red. masses -- 1.0535 1.0645 1.0617 Frc consts -- 6.2067 6.2752 6.2873 IR Inten -- 3.0074 23.1858 26.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 2 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 3 1 -0.04 0.04 -0.06 0.19 -0.18 0.28 -0.09 0.08 -0.13 4 1 0.01 0.17 -0.02 0.02 0.48 -0.06 0.03 0.50 -0.06 5 1 0.05 -0.06 0.15 0.10 -0.12 0.29 0.12 -0.15 0.35 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 6 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.06 0.06 0.09 0.19 0.18 0.27 0.08 0.07 0.11 9 1 -0.01 0.12 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 10 1 -0.04 -0.05 -0.11 0.10 0.13 0.29 -0.12 -0.15 -0.35 11 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.24 -0.26 0.40 -0.05 0.06 -0.08 -0.08 0.09 -0.13 14 1 -0.05 -0.18 -0.33 0.01 0.04 0.07 0.02 0.07 0.12 15 1 0.05 -0.19 0.34 0.00 -0.02 0.03 -0.02 0.07 -0.13 16 1 -0.25 -0.27 -0.41 -0.02 -0.02 -0.03 0.08 0.09 0.14 37 38 39 A A A Frequencies -- 3174.4399 3177.4482 3239.0059 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3327 6.4424 6.8883 IR Inten -- 10.6809 7.5454 1.0955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 3 1 -0.10 0.09 -0.14 0.27 -0.26 0.40 0.01 -0.01 0.02 4 1 0.00 -0.01 0.00 -0.02 -0.27 0.03 -0.01 -0.16 0.02 5 1 0.01 -0.02 0.04 -0.09 0.11 -0.25 0.06 -0.07 0.18 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 8 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 9 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.15 -0.01 10 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 11 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 12 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 13 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 14 1 0.05 0.20 0.36 0.01 0.06 0.10 0.06 0.27 0.46 15 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 40 41 42 A A A Frequencies -- 3244.5686 3247.0491 3263.3629 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9121 6.9205 7.0073 IR Inten -- 8.1945 15.9549 22.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 -0.05 -0.01 0.04 -0.04 0.00 -0.01 0.01 3 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 4 1 -0.03 -0.44 0.04 -0.02 -0.36 0.03 0.00 0.05 0.00 5 1 0.18 -0.20 0.50 0.16 -0.18 0.44 -0.02 0.02 -0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.04 0.03 0.05 -0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 -0.02 0.41 0.04 0.02 -0.40 -0.04 0.00 -0.05 0.00 10 1 0.16 0.18 0.46 -0.17 -0.19 -0.49 -0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 13 1 -0.02 0.02 -0.03 -0.07 0.08 -0.12 -0.19 0.22 -0.31 14 1 -0.01 -0.05 -0.08 -0.02 -0.10 -0.17 -0.06 -0.28 -0.47 15 1 -0.01 0.03 -0.05 0.02 -0.10 0.17 -0.06 0.28 -0.48 16 1 -0.01 -0.01 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.78178 522.00055 800.27505 X 0.99977 0.00081 0.02153 Y -0.00080 1.00000 -0.00010 Z -0.02153 0.00008 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16593 0.10823 Rotational constants (GHZ): 4.34060 3.45735 2.25515 1 imaginary frequencies ignored. Zero-point vibrational energy 369073.2 (Joules/Mol) 88.21062 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.34 293.08 409.29 542.57 582.19 (Kelvin) 705.60 850.69 897.70 1002.57 1125.77 1172.92 1230.54 1309.78 1369.25 1397.81 1416.54 1427.95 1454.59 1463.04 1597.65 1603.71 1806.32 1813.68 1843.60 1909.20 2093.42 2147.38 2179.02 2256.03 2321.61 2326.96 4536.14 4549.71 4551.02 4561.46 4567.31 4571.63 4660.20 4668.20 4671.77 4695.25 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146990 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.940 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873441D-51 -51.058766 -117.567155 Total V=0 0.398098D+14 13.599990 31.315135 Vib (Bot) 0.200310D-63 -63.698298 -146.670752 Vib (Bot) 1 0.149935D+01 0.175902 0.405030 Vib (Bot) 2 0.977476D+00 -0.009894 -0.022781 Vib (Bot) 3 0.674255D+00 -0.171176 -0.394147 Vib (Bot) 4 0.480422D+00 -0.318377 -0.733090 Vib (Bot) 5 0.438981D+00 -0.357554 -0.823300 Vib (Bot) 6 0.337967D+00 -0.471125 -1.084806 Vib (Bot) 7 0.254813D+00 -0.593778 -1.367224 Vib (V=0) 0.912975D+01 0.960459 2.211538 Vib (V=0) 1 0.208052D+01 0.318172 0.732618 Vib (V=0) 2 0.159793D+01 0.203559 0.468712 Vib (V=0) 3 0.133942D+01 0.126916 0.292234 Vib (V=0) 4 0.119340D+01 0.076786 0.176807 Vib (V=0) 5 0.116536D+01 0.066460 0.153030 Vib (V=0) 6 0.110351D+01 0.042776 0.098494 Vib (V=0) 7 0.106119D+01 0.025792 0.059387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149188D+06 5.173734 11.912963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132369 -0.000036826 0.000023733 2 6 -0.000020781 0.000040605 0.000050881 3 1 0.000003991 -0.000004034 0.000000681 4 1 -0.000005295 0.000002700 -0.000000750 5 1 0.000007466 0.000024023 0.000012613 6 6 -0.000072039 0.000034171 -0.000007022 7 6 -0.000016667 -0.000080613 -0.000043638 8 1 0.000001564 0.000000617 -0.000004202 9 1 -0.000005087 0.000003054 -0.000001441 10 1 0.000005433 0.000008260 -0.000028744 11 6 -0.000034401 0.000022719 -0.000039181 12 6 -0.000000285 -0.000016274 -0.000007328 13 1 0.000003573 0.000000581 0.000033989 14 1 0.000010547 0.000000462 0.000041558 15 1 -0.000007430 0.000004288 -0.000028435 16 1 -0.000002957 -0.000003733 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132369 RMS 0.000031791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093628 RMS 0.000013392 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02267 0.00151 0.00470 0.00528 0.00782 Eigenvalues --- 0.01082 0.01099 0.01452 0.01467 0.01589 Eigenvalues --- 0.01667 0.01723 0.01955 0.02288 0.02400 Eigenvalues --- 0.03171 0.03350 0.04088 0.04491 0.05878 Eigenvalues --- 0.06808 0.07207 0.08016 0.08029 0.08538 Eigenvalues --- 0.10243 0.11430 0.12029 0.27863 0.28495 Eigenvalues --- 0.31383 0.31671 0.33408 0.35355 0.35362 Eigenvalues --- 0.36071 0.36084 0.36116 0.36231 0.40028 Eigenvalues --- 0.43711 0.49864 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 R8 1 0.44649 0.44599 0.19543 -0.19536 0.19031 R16 D49 D44 A12 A24 1 0.19026 -0.17250 0.17227 -0.16313 -0.16297 Angle between quadratic step and forces= 69.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087308 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 -0.00005 0.00000 -0.00021 -0.00021 2.61357 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.65899 0.00009 0.00000 0.00021 0.00021 2.65920 R4 5.62324 0.00000 0.00000 0.00262 0.00262 5.62586 R5 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05471 R6 2.04858 -0.00001 0.00000 -0.00006 -0.00006 2.04852 R7 4.29077 0.00003 0.00000 0.00356 0.00356 4.29432 R8 4.79689 0.00002 0.00000 0.00287 0.00287 4.79976 R9 4.58049 0.00001 0.00000 0.00193 0.00192 4.58241 R10 2.61336 0.00005 0.00000 0.00023 0.00023 2.61360 R11 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R12 5.62747 0.00000 0.00000 -0.00229 -0.00229 5.62518 R13 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R14 2.04856 -0.00002 0.00000 -0.00004 -0.00004 2.04852 R15 4.29801 -0.00002 0.00000 -0.00424 -0.00424 4.29378 R16 4.80265 -0.00002 0.00000 -0.00310 -0.00310 4.79956 R17 4.58467 -0.00002 0.00000 -0.00244 -0.00244 4.58223 R18 2.61906 0.00001 0.00000 0.00005 0.00005 2.61911 R19 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R20 2.04889 -0.00001 0.00000 -0.00007 -0.00007 2.04883 R21 2.04880 0.00000 0.00000 0.00002 0.00002 2.04882 R22 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A2 2.12985 -0.00001 0.00000 0.00004 0.00004 2.12988 A3 2.05794 0.00001 0.00000 -0.00001 -0.00001 2.05793 A4 1.74758 0.00000 0.00000 0.00067 0.00067 1.74825 A5 1.75137 -0.00002 0.00000 -0.00073 -0.00073 1.75064 A6 2.09476 0.00000 0.00000 0.00010 0.00010 2.09486 A7 2.10587 0.00000 0.00000 0.00008 0.00008 2.10595 A8 1.78548 0.00000 0.00000 -0.00048 -0.00048 1.78499 A9 1.99804 0.00000 0.00000 0.00012 0.00012 1.99816 A10 1.82301 0.00000 0.00000 0.00042 0.00042 1.82344 A11 1.54624 0.00000 0.00000 0.00025 0.00025 1.54649 A12 1.90722 0.00000 0.00000 -0.00102 -0.00102 1.90620 A13 2.13002 -0.00001 0.00000 -0.00017 -0.00017 2.12985 A14 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A15 1.74987 0.00000 0.00000 0.00066 0.00066 1.75054 A16 2.07109 0.00000 0.00000 0.00007 0.00007 2.07116 A17 1.74879 0.00000 0.00000 -0.00065 -0.00065 1.74814 A18 2.09500 0.00000 0.00000 -0.00016 -0.00016 2.09484 A19 2.10610 -0.00001 0.00000 -0.00021 -0.00021 2.10589 A20 1.78428 0.00000 0.00000 0.00073 0.00073 1.78501 A21 1.99822 0.00001 0.00000 -0.00006 -0.00006 1.99816 A22 1.82392 0.00000 0.00000 -0.00048 -0.00048 1.82344 A23 1.54698 0.00000 0.00000 -0.00030 -0.00030 1.54668 A24 1.90534 0.00000 0.00000 0.00110 0.00110 1.90644 A25 1.90401 0.00000 0.00000 0.00049 0.00049 1.90450 A26 1.58486 -0.00002 0.00000 -0.00051 -0.00051 1.58435 A27 1.72639 0.00000 0.00000 -0.00020 -0.00021 1.72618 A28 1.30288 -0.00001 0.00000 -0.00027 -0.00027 1.30261 A29 2.04063 0.00000 0.00000 0.00082 0.00082 2.04145 A30 2.09432 0.00000 0.00000 -0.00016 -0.00016 2.09416 A31 2.09538 0.00000 0.00000 -0.00009 -0.00009 2.09529 A32 2.00987 0.00001 0.00000 0.00007 0.00007 2.00994 A33 1.90486 0.00001 0.00000 -0.00046 -0.00046 1.90440 A34 1.58445 0.00000 0.00000 0.00007 0.00007 1.58452 A35 1.72621 0.00001 0.00000 0.00017 0.00017 1.72638 A36 2.04175 -0.00001 0.00000 -0.00055 -0.00055 2.04120 A37 1.30276 0.00001 0.00000 -0.00022 -0.00022 1.30255 A38 2.09532 0.00000 0.00000 0.00001 0.00001 2.09532 A39 2.09405 -0.00001 0.00000 0.00010 0.00010 2.09415 A40 2.00980 0.00000 0.00000 0.00017 0.00017 2.00997 A41 1.31636 0.00000 0.00000 0.00000 0.00000 1.31636 A42 1.31646 0.00000 0.00000 -0.00019 -0.00019 1.31626 D1 0.11484 0.00000 0.00000 -0.00067 -0.00067 0.11417 D2 2.80274 0.00000 0.00000 0.00013 0.00013 2.80287 D3 -1.89048 0.00000 0.00000 -0.00090 -0.00090 -1.89139 D4 3.01654 -0.00001 0.00000 -0.00054 -0.00054 3.01600 D5 -0.57874 -0.00001 0.00000 0.00026 0.00026 -0.57848 D6 1.01122 -0.00001 0.00000 -0.00077 -0.00077 1.01045 D7 0.00046 0.00000 0.00000 -0.00059 -0.00059 -0.00013 D8 -2.90344 0.00000 0.00000 -0.00019 -0.00019 -2.90362 D9 -1.02847 0.00000 0.00000 -0.00055 -0.00055 -1.02901 D10 2.90390 -0.00001 0.00000 -0.00046 -0.00046 2.90344 D11 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D12 1.87497 0.00000 0.00000 -0.00042 -0.00042 1.87455 D13 1.02944 0.00000 0.00000 -0.00080 -0.00080 1.02864 D14 -1.87446 0.00000 0.00000 -0.00040 -0.00040 -1.87486 D15 0.00051 0.00001 0.00000 -0.00076 -0.00076 -0.00025 D16 3.09804 0.00000 0.00000 0.00082 0.00082 3.09886 D17 -1.07219 0.00000 0.00000 0.00079 0.00079 -1.07140 D18 -0.86429 -0.00001 0.00000 0.00125 0.00125 -0.86303 D19 -2.99809 0.00000 0.00000 0.00123 0.00123 -2.99686 D20 -3.05995 0.00000 0.00000 0.00118 0.00118 -3.05877 D21 1.08943 0.00000 0.00000 0.00115 0.00115 1.09058 D22 -3.01560 0.00000 0.00000 -0.00047 -0.00047 -3.01607 D23 0.57798 0.00000 0.00000 0.00062 0.00062 0.57860 D24 -1.00990 0.00000 0.00000 -0.00061 -0.00061 -1.01051 D25 -0.11343 0.00000 0.00000 -0.00088 -0.00088 -0.11431 D26 -2.80303 -0.00001 0.00000 0.00021 0.00021 -2.80282 D27 1.89228 0.00000 0.00000 -0.00102 -0.00102 1.89125 D28 1.07107 0.00000 0.00000 0.00087 0.00087 1.07195 D29 -3.09927 0.00000 0.00000 0.00089 0.00089 -3.09838 D30 0.86244 0.00000 0.00000 0.00124 0.00124 0.86368 D31 2.99651 -0.00001 0.00000 0.00098 0.00098 2.99748 D32 3.05822 0.00000 0.00000 0.00120 0.00120 3.05942 D33 -1.09090 0.00000 0.00000 0.00093 0.00093 -1.08997 D34 0.00091 -0.00001 0.00000 -0.00127 -0.00127 -0.00036 D35 0.44044 -0.00002 0.00000 -0.00130 -0.00130 0.43914 D36 -1.80070 -0.00001 0.00000 -0.00072 -0.00072 -1.80141 D37 1.79035 0.00000 0.00000 -0.00145 -0.00145 1.78890 D38 -0.43845 -0.00001 0.00000 -0.00131 -0.00131 -0.43977 D39 0.00108 -0.00001 0.00000 -0.00134 -0.00134 -0.00026 D40 -2.24005 -0.00001 0.00000 -0.00076 -0.00076 -2.24082 D41 1.35099 0.00000 0.00000 -0.00149 -0.00149 1.34950 D42 -1.78861 0.00001 0.00000 -0.00089 -0.00089 -1.78949 D43 -1.34908 0.00000 0.00000 -0.00092 -0.00092 -1.34999 D44 2.69297 0.00001 0.00000 -0.00033 -0.00033 2.69264 D45 0.00084 0.00001 0.00000 -0.00107 -0.00107 -0.00023 D46 1.80140 -0.00001 0.00000 -0.00046 -0.00046 1.80094 D47 2.24094 -0.00001 0.00000 -0.00049 -0.00049 2.24044 D48 -0.00020 -0.00001 0.00000 0.00009 0.00009 -0.00011 D49 -2.69234 0.00000 0.00000 -0.00064 -0.00064 -2.69298 D50 0.58110 0.00000 0.00000 -0.00041 -0.00041 0.58069 D51 -1.50710 0.00000 0.00000 -0.00081 -0.00081 -1.50791 D52 2.06224 -0.00001 0.00000 -0.00035 -0.00035 2.06189 D53 -0.58064 0.00001 0.00000 -0.00037 -0.00037 -0.58101 D54 1.50829 0.00002 0.00000 -0.00064 -0.00064 1.50765 D55 -2.06208 0.00001 0.00000 0.00004 0.00004 -2.06204 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002657 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-2.736026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Feb-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\prototype_ts_dft\\0,1\C,-1.8399479591,0.7088237426,0.2613346749\C, -1.1002541189,-0.4471143409,0.0888023186\H,-1.3344428783,1.6698917472, 0.178067707\H,-0.0197314332,-0.3905768569,-0.0186192415\H,-1.465604890 3,-1.3977650042,0.4602426771\C,-3.2469996926,0.7021154962,0.2566810416 \C,-3.9745692708,-0.4605903027,0.079874829\H,-3.7610647261,1.658340956 3,0.1700397832\H,-5.0547280361,-0.4144117504,-0.0355855872\H,-3.602663 6412,-1.4078381093,0.4534695071\C,-3.2177297424,-1.2012463972,-1.93297 44374\C,-1.8318207855,-1.1931568699,-1.9270706111\H,-3.7558839596,-2.1 365956918,-1.8084079163\H,-3.7631231179,-0.4213604978,-2.4524649052\H, -1.2912487359,-0.4070413163,-2.4420893001\H,-1.2841046623,-2.122425154 9,-1.7986377699\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438962\RM SD=5.515e-09\RMSF=3.179e-05\ZeroPoint=0.1405726\Thermal=0.1469903\Dipo le=0.0017659,-0.1010715,-0.1175429\DipoleDeriv=-0.0035316,0.0955708,0. 0445345,0.1040238,0.0486964,-0.0982281,-0.2081134,-0.0588671,-0.228431 8,0.0896665,0.016751,-0.0332932,0.0010796,0.0658038,0.0254628,0.063216 3,0.0413886,0.0465347,0.0065535,-0.0708685,-0.0023853,-0.0782166,-0.10 50695,-0.0116765,0.0371656,0.0393321,0.1138089,-0.1230916,0.0050388,0. 0045261,-0.0150071,0.0536655,0.0138325,-0.0473603,-0.0002408,0.075686, -0.006677,-0.0644708,0.0223758,-0.0266453,-0.0476517,0.0580505,-0.0111 695,0.034637,0.0407439,-0.001985,-0.0960096,-0.0426776,-0.1036564,0.04 76812,-0.0980105,0.2096851,-0.0567298,-0.2258594,0.0895505,-0.016197,0 .0347852,-0.0017961,0.0651715,0.0254578,-0.0630863,0.040358,0.0451716, 0.0053783,0.0717279,0.001816,0.0794248,-0.1037378,-0.0111946,-0.038099 3,0.039354,0.1134862,-0.1233761,-0.0066665,-0.0060372,0.0133321,0.0537 187,0.0138541,0.0459082,-0.0000338,0.07581,-0.0074636,0.0645203,-0.023 4754,0.0267792,-0.0466946,0.0580561,0.0103632,0.0353384,0.041013,0.036 9344,0.0507007,0.0710527,-0.0624099,0.0653116,-0.0591968,-0.0034876,-0 .1120672,-0.1276483,0.0373564,-0.0508101,-0.0701829,0.0627721,0.065367 ,-0.0591505,0.0061424,-0.1119055,-0.1271415,0.0041368,-0.0627613,-0.03 02842,-0.0763099,-0.0534174,0.0296371,-0.043749,0.0123039,0.0621605,-0 .002542,0.0128947,-0.058505,0.0400127,-0.0282817,0.0410804,-0.0415241, 0.0417832,0.0155387,-0.0028134,-0.0129052,0.0580519,-0.0400823,-0.0289 162,0.0413857,0.0408462,0.0420087,0.016269,0.0019039,0.0634846,0.02969 85,0.0766993,-0.0516471,0.0306398,0.0432625,0.0133404,0.0628584\Polar= 80.7496398,0.0163679,67.6567065,-0.0084124,13.7971107,58.953071\PG=C01 [X(C6H10)]\NImag=1\\0.66716659,-0.00262740,0.71895475,-0.03590046,0.0 1163327,0.14431932,-0.18895809,0.14487015,0.03055450,0.66554144,0.0950 6757,-0.31277652,-0.01968940,-0.06082111,0.66333544,-0.00793165,0.0004 6726,-0.04957158,-0.10799591,-0.11232488,0.11794017,-0.11650677,-0.110 93310,0.01419281,0.01005359,0.01749831,-0.00330111,0.12373393,-0.11216 307,-0.27021065,0.01618416,-0.01325725,-0.02169933,0.00475625,0.119772 19,0.28876828,0.01838812,0.01860266,-0.03764481,-0.00235833,-0.0006791 5,0.00641268,-0.01350522,-0.01946759,0.02675319,-0.01217299,-0.0044711 8,0.00078793,-0.33666008,-0.01571811,0.03483148,0.00097723,0.00031948, -0.00104235,0.35546797,0.02947747,0.00574720,-0.00139635,-0.02064150,- 0.05818680,0.00518936,-0.00036391,0.00127740,-0.00056475,0.01629093,0. 05510399,0.00651135,0.00138305,0.00121829,0.02837121,0.00730251,-0.034 97589,-0.00074697,0.00007162,-0.00492364,-0.03606791,-0.00519051,0.031 26210,0.01434988,0.01148261,-0.00719203,-0.09220473,-0.08305816,0.0420 1312,-0.00100134,0.00263843,0.00193260,-0.00712310,-0.02609018,0.01039 230,0.09203040,-0.00907585,-0.02284542,0.00756131,-0.08618325,-0.27225 066,0.09196707,0.00352291,-0.00285437,0.00120723,0.00071071,0.00074329 ,-0.00050886,0.09443043,0.29358265,0.00686604,-0.01291227,0.00283568,0 .03952571,0.10660886,-0.05485669,0.00145859,-0.00178526,0.00640996,0.0 0034609,0.00145536,0.00059513,-0.04059709,-0.09321149,0.06541589,-0.31 166152,-0.03847018,0.00776667,-0.03544737,0.05903099,0.03870890,-0.012 33714,0.00208141,-0.00421997,0.00039964,0.00164387,-0.00113668,-0.0032 4946,-0.00372540,-0.00689135,0.66678147,0.03661626,-0.12480719,0.00773 331,0.02338887,0.02663373,0.01303113,-0.03074779,0.00219196,0.00090976 ,0.00277956,-0.00455054,-0.00304020,-0.00185891,-0.00031832,-0.0034291 1,0.00239631,0.71939744,-0.00955643,0.00739617,-0.05646632,0.00277622, -0.00416298,0.00336990,0.00199857,0.00014613,0.00187490,0.00154115,-0. 00029961,0.00682899,-0.00052435,-0.00175025,-0.00336757,0.03929280,0.0 1193645,0.14476881,-0.03437439,-0.02407316,-0.00299128,-0.00414041,-0. 00763865,-0.00089207,-0.00552988,0.00016852,0.00079867,0.00011763,-0.0 0082920,-0.00137488,-0.00068083,-0.00003287,0.00105582,-0.18670062,-0. 14392044,-0.03128929,0.66295353,-0.05959649,0.02583293,-0.00459743,0.0 0803190,-0.03040422,-0.02519630,0.00234932,0.00144664,0.00131646,0.000 20391,-0.00125701,0.00110164,0.00374734,0.00159648,0.00476052,-0.09401 671,-0.31546110,-0.02056810,0.06187358,0.66496531,-0.03899466,0.012431 28,0.00310610,0.00127915,-0.02515659,-0.02611265,0.00012759,0.00082953 ,0.00722098,-0.00034821,-0.00043293,-0.00065964,-0.00006372,0.00104535 ,0.00533379,0.00689783,-0.00048207,-0.04969864,0.11291818,-0.11071095, 0.11937321,-0.01262277,0.03060033,-0.00209055,-0.00549900,-0.00242396, -0.00022550,0.00112314,-0.00023463,0.00023781,-0.00074689,0.00147516,0 .00067144,0.00012660,0.00001933,-0.00022733,-0.11842164,0.11223307,-0. 01487834,0.01005366,-0.01719054,0.00327959,0.12584184,-0.00221939,0.00 246230,0.00011391,-0.00024055,0.00142346,0.00083051,0.00023722,0.00109 486,-0.00044299,-0.00009940,0.00000346,-0.00000999,-0.00024858,0.00004 975,-0.00006312,0.11347166,-0.26808471,0.01678919,0.01352696,-0.021741 39,0.00487365,-0.12116904,0.28648989,0.00411979,0.00115090,0.00189186, -0.00089139,0.00129624,0.00722518,-0.00020106,-0.00044554,-0.00353597, 0.00003178,0.00004532,0.00039323,0.00034941,-0.00022819,-0.00081142,-0 .01910413,0.01912877,-0.03790855,0.00238958,-0.00074569,0.00644996,0.0 1433966,-0.02012922,0.02696467,0.00045371,-0.00271537,-0.00158406,0.00 009963,-0.00019439,0.00035809,-0.00072896,0.00009253,-0.00003832,-0.00 007998,-0.00009338,-0.00006722,0.00027995,0.00000145,0.00014906,-0.011 89374,0.00428532,-0.00087958,-0.33657408,0.01301046,-0.03710904,0.0009 6510,-0.00032180,0.00109193,0.35527723,-0.00159328,-0.00458994,-0.0003 1940,0.00084365,-0.00125125,-0.00042659,-0.00148236,-0.00000952,0.0000 3732,0.00008697,0.00045503,0.00016703,-0.00015584,0.00050385,-0.000391 04,-0.02963314,0.00550728,-0.00162248,0.01794692,-0.05787180,0.0049802 8,0.00036307,0.00127856,-0.00055290,-0.01337750,0.05481831,0.00110198, -0.00302887,0.00683417,0.00137043,0.00109763,-0.00065945,-0.00067733,- 0.00001532,0.00039077,0.00006218,0.00016866,0.00051275,0.00006227,-0.0 0041630,-0.00048584,-0.00656258,0.00137406,0.00117878,-0.03068129,0.00 709044,-0.03546074,0.00078328,0.00007561,-0.00491713,0.03852742,-0.004 95973,0.03174943,-0.00336069,0.00185589,0.00054388,-0.00062027,-0.0037 9537,0.00001048,0.00012521,0.00025010,-0.00034055,0.00028009,0.0001554 9,-0.00005353,-0.00181342,0.00084154,-0.00035358,0.01437778,-0.0110438 1,0.00718874,-0.09325283,0.08404579,-0.04314903,-0.00092004,-0.0026085 7,-0.00199697,-0.00729053,0.02600889,-0.01041827,0.09326749,0.00371517 ,-0.00026635,-0.00171700,0.00001540,0.00157434,0.00105463,-0.00001732, 0.00005204,-0.00023186,-0.00000078,0.00050517,-0.00041815,-0.00086154, 0.00044022,0.00005517,0.00938051,-0.02286248,0.00768613,0.08727388,-0. 27071319,0.09207478,-0.00351261,-0.00291294,0.00116799,-0.00078435,0.0 0098826,-0.00061538,-0.09573920,0.29185480,0.00693269,-0.00335705,-0.0 0332225,-0.00115588,0.00472262,0.00533555,0.00023396,-0.00005951,-0.00 081248,-0.00014103,-0.00039208,-0.00048728,0.00032667,0.00007646,0.000 71397,-0.00668922,-0.01303127,0.00284532,-0.04078194,0.10673293,-0.055 35694,-0.00148668,-0.00181583,0.00639869,-0.00042297,0.00165560,0.0005 2376,0.04168293,-0.09342349,0.06580830,-0.04555128,0.02417384,0.000859 28,-0.00335980,-0.04053246,-0.04617425,-0.00027028,0.00044990,0.002767 09,-0.00024147,-0.00058351,0.00071735,0.00171138,0.00103370,0.00833586 ,0.04331092,0.03150297,0.00629672,-0.00830206,-0.04334948,-0.05430633, 0.00027497,0.00002696,0.00265620,-0.00025298,0.00030374,0.00670783,-0. 00252472,0.00110312,0.00982046,0.66696204,0.01120304,-0.00676224,-0.00 461393,-0.00106476,0.00531097,0.00813754,0.00022083,0.00007577,-0.0004 1534,0.00014770,0.00008411,-0.00049255,-0.00005067,0.00047110,-0.00116 764,-0.01673251,-0.01552896,-0.00924729,-0.00473813,0.00574217,0.02347 769,-0.00009578,-0.00028417,-0.00064615,0.00019182,0.00024816,-0.00071 366,0.00060654,0.00002924,-0.00009898,0.04523789,0.58201241,0.03154565 ,-0.01636236,-0.00023838,-0.00585606,0.02133099,0.02054797,0.00034616, -0.00012955,-0.00127572,0.00003056,0.00018750,-0.00162385,-0.00192060, -0.00074944,-0.00476243,-0.03651738,-0.02853608,-0.01298686,-0.0123038 4,0.04146725,0.03697547,-0.00030792,0.00005596,-0.00201513,-0.00070339 ,0.00124729,0.00100931,0.00551646,-0.00385326,-0.01865399,0.12243514,- 0.18426882,0.17011738,0.04324510,-0.03078873,-0.00583283,-0.00935665,0 .04300484,0.05402811,0.00028863,-0.00002146,-0.00263555,-0.00022003,-0 .00033675,-0.00680001,-0.00239237,-0.00108214,-0.00970714,-0.04493734, -0.02439034,-0.00109978,-0.00410035,0.04019525,0.04567783,-0.00024217, -0.00045144,-0.00275652,-0.00024532,0.00058252,-0.00067602,0.00175887, -0.00102524,-0.00825697,-0.38009655,-0.01788273,-0.04435281,0.66976425 ,0.01743912,-0.01575086,-0.00924143,0.00442873,0.00625909,0.02420967,0 .00010629,-0.00028389,-0.00067343,-0.00019108,0.00024288,-0.00080589,- 0.00062764,0.00001611,-0.00018703,-0.01163020,-0.00716510,-0.00469630, 0.00089158,0.00580638,0.00865491,-0.00022240,0.00006760,-0.00044380,-0 .00014926,0.00008867,-0.00049839,0.00008442,0.00045202,-0.00126848,0.0 1453968,-0.10377538,0.01327320,-0.04261459,0.58114777,0.03734121,-0.02 855619,-0.01285280,0.01163112,0.04213590,0.03774054,0.00032455,0.00006 036,-0.00203877,0.00068091,0.00124848,0.00091336,-0.00538332,-0.003938 32,-0.01885913,-0.03184694,-0.01692376,-0.00047512,0.00540006,0.021775 12,0.02097764,-0.00033988,-0.00013710,-0.00130595,-0.00002999,0.000198 68,-0.00160690,0.00198004,-0.00073575,-0.00483878,0.04173470,0.0136299 6,-0.07426843,-0.11643404,-0.18594220,0.16804034,0.00087964,-0.0000248 8,0.00038939,-0.00074211,0.00039988,0.00092608,-0.00003249,0.00000513, -0.00007623,0.00005455,0.00000016,-0.00021536,-0.00002498,-0.00002339, -0.00018612,-0.00087183,-0.00042283,-0.00017684,0.00100694,0.00189843, 0.00187957,0.00003433,0.00002099,-0.00010117,-0.00010054,0.00010250,-0 .00006762,0.00014950,0.00026403,-0.00027263,-0.11974441,-0.11951070,0. 00835678,-0.01401810,-0.02899900,0.00582586,0.12806608,-0.00102722,0.0 0019210,-0.00040700,0.00050789,-0.00059270,-0.00055710,0.00006694,0.00 003580,0.00008893,0.00001782,0.00001223,0.00005513,-0.00008794,-0.0000 3615,0.00000530,0.00061707,0.00104497,-0.00021358,0.00011304,-0.003383 91,-0.00130472,0.00007840,0.00012532,-0.00003055,0.00028098,-0.0002739 6,-0.00020009,-0.00056030,0.00080500,0.00012290,-0.12579347,-0.2687784 4,0.04173078,0.00415915,0.00373675,0.00066096,0.13181816,0.27915108,-0 .00552648,0.00216418,-0.00080953,0.00003226,-0.00431653,-0.00452942,0. 00000300,0.00006085,0.00035721,-0.00006936,0.00001743,-0.00003147,0.00 003105,0.00014134,0.00053589,0.00462062,0.00311365,-0.00045452,-0.0015 1052,-0.01209615,-0.00945479,0.00013423,-0.00004834,0.00049204,0.00023 847,0.00006602,0.00039434,-0.00055570,-0.00104218,0.00039590,-0.000433 03,0.03886759,-0.02971038,0.00829910,0.00100087,0.00538170,-0.01496134 ,-0.04012545,0.03666942,0.00069367,-0.00027878,0.00000231,-0.00063729, 0.00065940,0.00072209,-0.00002072,-0.00006040,-0.00007349,0.00003399,0 .00000993,-0.00022858,-0.00001846,0.00003504,0.00005998,-0.00080425,-0 .00108763,-0.00031300,0.00088348,-0.00022249,0.00347262,0.00008824,0.0 0002103,-0.00007100,0.00000741,0.00001172,0.00002332,-0.00013289,0.000 20531,0.00010001,-0.12381880,0.09925225,-0.07429787,-0.01416117,0.0253 5682,-0.01416113,0.00883058,-0.01072336,0.00896265,0.13246554,-0.00196 891,0.00107334,0.00043500,-0.00070886,-0.00198036,-0.00225367,-0.00007 343,0.00000017,0.00009220,-0.00006764,-0.00004146,-0.00009640,0.000035 98,0.00005934,0.00036010,0.00258792,0.00270219,-0.00143995,-0.00079222 ,-0.00197853,-0.00746595,0.00007534,-0.00000848,0.00024982,-0.00027773 ,0.00013727,0.00067840,-0.00014810,0.00002902,-0.00023183,0.09821896,- 0.20690748,0.11346266,0.00174270,0.00436322,0.00045424,0.01392018,-0.0 1486109,0.01188067,-0.11225633,0.21519665,-0.00477996,0.00199255,0.000 44234,-0.00013518,-0.00363769,-0.00351966,-0.00004547,0.00002239,0.000 19333,-0.00007128,-0.00015016,-0.00001292,0.00017893,0.00015623,0.0008 7552,0.00538484,0.00393863,0.00078137,-0.00096840,-0.00236560,-0.01465 191,0.00007262,-0.00017580,0.00012412,0.00032570,0.00005259,0.00058366 ,0.00017002,-0.00029773,0.00003640,-0.08478092,0.11575589,-0.09413660, 0.00794446,0.00096299,0.00573894,-0.00044068,0.00067531,-0.00039513,0. 07643831,-0.11581210,0.10190892,-0.00074472,0.00102093,0.00031793,0.00 089524,0.00028412,-0.00327971,0.00008992,-0.00001933,0.00006799,0.0000 0771,-0.00001315,-0.00003780,-0.00013150,-0.00020826,-0.00010354,0.000 62779,0.00025513,-0.00000635,-0.00063279,-0.00061289,-0.00067131,-0.00 002328,0.00005998,0.00007081,0.00003054,-0.00000819,0.00022920,-0.0000 1631,-0.00003714,-0.00007114,-0.01389963,-0.02557553,0.01400340,-0.122 84661,-0.09926277,0.07277184,-0.00519159,0.00104328,0.00145351,0.00176 971,-0.00017289,-0.00085598,0.13113638,-0.00259783,0.00269274,-0.00146 302,0.00087682,-0.00195542,-0.00752369,-0.00007684,-0.00000993,0.00025 031,0.00027262,0.00014013,0.00068009,0.00014874,0.00002803,-0.00023705 ,0.00195137,0.00109196,0.00045123,0.00073734,-0.00197028,-0.00224137,0 .00007291,0.00000144,0.00009271,0.00006876,-0.00004075,-0.00009421,-0. 00004053,0.00005920,0.00035731,-0.00195567,0.00403897,0.00058732,-0.09 819927,-0.20923648,0.11354185,0.00001715,0.00189807,0.00206067,0.00021 149,0.00033356,-0.00236530,0.11226137,0.21783018,-0.00543975,0.0039077 0,0.00074883,0.00111887,-0.00234588,-0.01478190,-0.00007133,-0.0001784 9,0.00012252,-0.00032981,0.00004999,0.00058901,-0.00017168,-0.00030552 ,0.00002709,0.00476585,0.00204519,0.00048069,0.00019165,-0.00363628,-0 .00350816,0.00004435,0.00002315,0.00019348,0.00007322,-0.00014937,-0.0 0001388,-0.00018939,0.00015606,0.00087081,-0.00812680,0.00063525,0.005 77322,0.08323700,0.11592614,-0.09283118,-0.00166906,0.00124340,0.00584 941,0.00093447,-0.00235734,-0.00381592,-0.07486117,-0.11576650,0.10076 021,-0.00083536,0.00037904,0.00017651,0.00103590,-0.00176291,-0.001798 15,0.00003593,-0.00002155,0.00009773,-0.00009428,-0.00010145,0.0000653 0,0.00014198,-0.00026394,0.00026898,0.00082730,0.00001426,-0.00037025, -0.00072700,-0.00036737,-0.00089005,-0.00003210,-0.00000605,0.00007306 ,0.00005256,0.00000031,0.00021518,-0.00002725,0.00002077,0.00018173,-0 .01419732,0.02879074,-0.00597427,-0.12244020,0.12085028,-0.00949499,0. 00170442,-0.00051043,-0.00071846,-0.00517904,-0.00011499,0.00156300,0. 00892913,-0.01374845,0.00049357,0.13080535,-0.00064918,0.00105379,-0.0 0021601,-0.00004613,-0.00343978,-0.00136119,-0.00007927,0.00012474,-0. 00002976,-0.00028152,-0.00027908,-0.00019851,0.00055593,0.00081409,0.0 0013870,0.00104702,0.00020886,-0.00040476,-0.00050717,-0.00060847,-0.0 0057290,-0.00006865,0.00003505,0.00009029,-0.00001755,0.00001183,0.000 05715,0.00008722,-0.00003436,0.00001072,-0.00437619,0.00402377,0.00055 657,0.12710822,-0.26596880,0.04252778,0.00053419,0.00092492,-0.0017446 1,-0.00113401,0.00188264,0.00124779,0.01098536,-0.01490142,0.00075250, -0.13315826,0.27615222,-0.00467745,0.00308773,-0.00049092,0.00173328,- 0.01218164,-0.00956473,-0.00013674,-0.00005003,0.00049585,-0.00024211, 0.00006430,0.00040183,0.00056644,-0.00104662,0.00040014,0.00553076,0.0 0223155,-0.00077119,0.00003954,-0.00432785,-0.00453367,-0.00000678,0.0 0006041,0.00036091,0.00007068,0.00001669,-0.00003303,-0.00003552,0.000 14003,0.00054301,-0.00850930,0.00116043,0.00524842,-0.00063486,0.03972 916,-0.02971545,0.00078936,-0.00174423,-0.00469069,-0.00157070,0.00204 415,0.00584753,-0.00902770,0.01166965,-0.00046424,0.01611110,-0.040853 76,0.03696624\\-0.00013237,0.00003683,-0.00002373,0.00002078,-0.000040 61,-0.00005088,-0.00000399,0.00000403,-0.00000068,0.00000529,-0.000002 70,0.00000075,-0.00000747,-0.00002402,-0.00001261,0.00007204,-0.000034 17,0.00000702,0.00001667,0.00008061,0.00004364,-0.00000156,-0.00000062 ,0.00000420,0.00000509,-0.00000305,0.00000144,-0.00000543,-0.00000826, 0.00002874,0.00003440,-0.00002272,0.00003918,0.00000029,0.00001627,0.0 0000733,-0.00000357,-0.00000058,-0.00003399,-0.00001055,-0.00000046,-0 .00004156,0.00000743,-0.00000429,0.00002843,0.00000296,0.00000373,0.00 000272\\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 5 minutes 23.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:45:18 2011.