Entering Link 1 = C:\G09W\l1.exe PID= 4580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\allyl-chair-transiti on-opt-freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13101 1.33023 0.7265 H 0.25374 2.36058 1.00958 C -1.16044 0.86263 0.52343 H -2.01222 1.50287 0.64332 H -1.34359 -0.15697 0.24018 C 1.27481 0.55473 0.58877 H 2.25131 0.96416 0.75784 H 1.21335 -0.48025 0.30878 C -0.35833 -1.52988 1.92828 H -0.51328 -2.55642 1.64715 C -1.47392 -0.70962 2.03 H -2.46081 -1.08133 1.83585 H -1.37976 0.32389 2.30633 C 0.94466 -1.11179 2.16508 H 1.77344 -1.78577 2.07221 H 1.15967 -0.09838 2.44815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4064 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.8754 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.3886 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.8777 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.3175 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.9741 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.9791 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.4257 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.4052 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 105.8466 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 103.7063 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 88.4143 calculate D2E/DX2 analytically ! ! A12 A(5,3,13) 87.5966 calculate D2E/DX2 analytically ! ! A13 A(3,5,9) 106.795 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 121.4119 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A16 A(1,6,14) 102.5186 calculate D2E/DX2 analytically ! ! A17 A(1,6,16) 92.4811 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.4654 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 107.2812 calculate D2E/DX2 analytically ! ! A20 A(7,6,16) 91.7723 calculate D2E/DX2 analytically ! ! A21 A(8,6,16) 85.6063 calculate D2E/DX2 analytically ! ! A22 A(5,9,10) 107.724 calculate D2E/DX2 analytically ! ! A23 A(5,9,14) 109.5406 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 104.9247 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 104.7671 calculate D2E/DX2 analytically ! ! A29 A(5,11,12) 89.6176 calculate D2E/DX2 analytically ! ! A30 A(5,11,13) 87.4742 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A34 A(1,13,11) 106.7722 calculate D2E/DX2 analytically ! ! A35 A(6,14,9) 103.5427 calculate D2E/DX2 analytically ! ! A36 A(6,14,15) 106.4375 calculate D2E/DX2 analytically ! ! A37 A(8,14,9) 93.6418 calculate D2E/DX2 analytically ! ! A38 A(8,14,15) 90.8253 calculate D2E/DX2 analytically ! ! A39 A(8,14,16) 85.3503 calculate D2E/DX2 analytically ! ! A40 A(9,14,15) 121.4119 calculate D2E/DX2 analytically ! ! A41 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 117.4654 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -117.5257 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0025 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 62.4415 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 119.4857 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,16) 93.6008 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -0.0022 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,14) -60.4816 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,16) -86.3664 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,7) -123.9033 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,8) 56.0578 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,14) -4.4216 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -30.3065 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) -178.5045 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) -48.7825 calculate D2E/DX2 analytically ! ! D21 D(1,3,5,9) 57.2911 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,9) -122.6731 calculate D2E/DX2 analytically ! ! D23 D(13,3,5,9) -35.7115 calculate D2E/DX2 analytically ! ! D24 D(1,3,11,9) -49.148 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,12) -178.0756 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,9) -177.9887 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,12) 53.0837 calculate D2E/DX2 analytically ! ! D28 D(3,5,9,10) -178.7003 calculate D2E/DX2 analytically ! ! D29 D(3,5,9,14) -49.3741 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,9) 47.7214 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,15) 176.7715 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) 176.6385 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -54.3113 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,3) -118.1679 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,12) -0.002 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,13) -179.9648 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,3) 61.7993 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,12) 179.9652 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,13) 0.0025 calculate D2E/DX2 analytically ! ! D40 D(5,9,14,6) -4.3373 calculate D2E/DX2 analytically ! ! D41 D(5,9,14,8) -30.3582 calculate D2E/DX2 analytically ! ! D42 D(5,9,14,15) -123.5557 calculate D2E/DX2 analytically ! ! D43 D(5,9,14,16) 56.4054 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,6) 119.2224 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,8) 93.2016 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 0.004 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 179.9651 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -60.7448 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,8) -86.7657 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,15) -179.9632 calculate D2E/DX2 analytically ! ! D51 D(11,9,14,16) -0.0022 calculate D2E/DX2 analytically ! ! D52 D(5,11,13,1) -35.3993 calculate D2E/DX2 analytically ! ! D53 D(9,11,13,1) 56.3091 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,1) -123.6551 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.131006 1.330227 0.726505 2 1 0 0.253740 2.360585 1.009575 3 6 0 -1.160438 0.862635 0.523432 4 1 0 -2.012220 1.502868 0.643324 5 1 0 -1.343587 -0.156967 0.240178 6 6 0 1.274809 0.554728 0.588769 7 1 0 2.251306 0.964162 0.757843 8 1 0 1.213345 -0.480246 0.308778 9 6 0 -0.358334 -1.529878 1.928282 10 1 0 -0.513276 -2.556418 1.647145 11 6 0 -1.473923 -0.709619 2.030000 12 1 0 -2.460809 -1.081326 1.835852 13 1 0 -1.379760 0.323891 2.306326 14 6 0 0.944655 -1.111785 2.165077 15 1 0 1.773440 -1.785774 2.072205 16 1 0 1.159667 -0.098385 2.448155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 3.140688 4.044052 2.888095 3.685648 2.388578 10 H 4.045824 5.017143 3.656703 4.442105 2.902816 11 C 2.904456 3.667729 2.200000 2.666033 1.877731 12 H 3.709952 4.460746 2.681864 2.881217 2.156107 13 H 2.406442 2.915134 1.875382 2.134378 2.121674 14 C 2.948718 3.724232 3.320354 4.230278 3.138944 15 H 3.770671 4.542132 4.245045 5.214220 3.965500 16 H 2.462347 2.989439 3.164016 3.985259 3.338394 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.967664 3.794784 2.488915 0.000000 10 H 3.741208 4.563799 3.013791 1.075560 0.000000 11 C 3.351305 4.277529 3.199473 1.388420 2.116622 12 H 4.264590 5.248824 4.024011 2.151777 2.450386 13 H 3.170177 3.999048 3.370613 2.150043 3.079203 14 C 2.317545 2.827933 1.979112 1.388760 2.116785 15 H 2.815522 3.085135 2.264462 2.151896 2.450232 16 H 1.974115 2.275486 2.173852 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073938 1.834486 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 1.558179 -0.051796 -0.184182 2 1 0 2.323331 -0.095939 -0.938783 3 6 0 1.023652 -1.250524 0.268634 4 1 0 1.358424 -2.193240 -0.117396 5 1 0 0.256852 -1.267657 1.020357 6 6 0 1.169310 1.200654 0.272771 7 1 0 1.613685 2.098120 -0.110446 8 1 0 0.409800 1.305999 1.024696 9 6 0 -1.559656 0.038005 0.183190 10 1 0 -2.328314 0.049934 0.935422 11 6 0 -1.109901 -1.196628 -0.265262 12 1 0 -1.511710 -2.112360 0.121766 13 1 0 -0.343943 -1.269789 -1.014475 14 6 0 -1.081756 1.258695 -0.275268 15 1 0 -1.462688 2.186276 0.104538 16 1 0 -0.314404 1.308221 -1.024977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6860468 3.4430158 2.1583816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4297285845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.520651984 A.U. after 13 cycles Convg = 0.4613D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.19D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 6.23D-03 3.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.16D-05 2.67D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.51D-07 1.73D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.65D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-11 8.36D-07. Inverted reduced A of dimension 227 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17497 -11.17456 -11.17211 -11.17111 -11.16757 Alpha occ. eigenvalues -- -11.16746 -1.09977 -1.04283 -0.96400 -0.87925 Alpha occ. eigenvalues -- -0.78979 -0.73471 -0.66635 -0.64877 -0.60593 Alpha occ. eigenvalues -- -0.60377 -0.54894 -0.53157 -0.52712 -0.51259 Alpha occ. eigenvalues -- -0.43193 -0.33453 -0.24389 Alpha virt. eigenvalues -- 0.09833 0.17318 0.28054 0.28155 0.31230 Alpha virt. eigenvalues -- 0.32019 0.32484 0.34735 0.36064 0.38008 Alpha virt. eigenvalues -- 0.38401 0.39035 0.40023 0.52413 0.54475 Alpha virt. eigenvalues -- 0.55938 0.61016 0.82682 0.90700 0.92275 Alpha virt. eigenvalues -- 0.93292 0.99245 1.02482 1.05369 1.06239 Alpha virt. eigenvalues -- 1.06718 1.06809 1.14920 1.15567 1.18822 Alpha virt. eigenvalues -- 1.19350 1.26121 1.29671 1.33816 1.33923 Alpha virt. eigenvalues -- 1.35732 1.36359 1.40255 1.40308 1.43129 Alpha virt. eigenvalues -- 1.47945 1.56363 1.66622 1.67085 1.67280 Alpha virt. eigenvalues -- 1.77049 1.86896 1.87894 2.13716 2.18845 Alpha virt. eigenvalues -- 2.21783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278851 0.405907 0.408711 -0.046000 -0.046542 0.444159 2 H 0.405907 0.445388 -0.039451 -0.001282 0.001663 -0.037363 3 C 0.408711 -0.039451 5.465242 0.391292 0.401770 -0.094958 4 H -0.046000 -0.001282 0.391292 0.451926 -0.018150 0.002236 5 H -0.046542 0.001663 0.401770 -0.018150 0.427689 0.001806 6 C 0.444159 -0.037363 -0.094958 0.002236 0.001806 5.399311 7 H -0.046710 -0.001395 0.002277 -0.000038 -0.000004 0.390839 8 H -0.048394 0.001662 0.001763 -0.000003 0.001255 0.402185 9 C -0.003837 -0.000109 -0.031783 0.000990 -0.015473 -0.021621 10 H -0.000110 0.000000 0.000038 -0.000005 0.000063 0.000019 11 C -0.030222 0.000031 0.024762 -0.005435 -0.028483 -0.007587 12 H 0.000922 -0.000004 -0.004930 0.000071 -0.001316 0.000042 13 H -0.014776 0.000064 -0.028378 -0.001502 -0.006948 0.000282 14 C -0.023283 0.000029 -0.008300 0.000052 0.000310 0.006360 15 H 0.000628 -0.000002 0.000046 0.000000 -0.000001 -0.001929 16 H -0.011629 0.000029 0.000035 -0.000004 0.000086 -0.019437 7 8 9 10 11 12 1 C -0.046710 -0.048394 -0.003837 -0.000110 -0.030222 0.000922 2 H -0.001395 0.001662 -0.000109 0.000000 0.000031 -0.000004 3 C 0.002277 0.001763 -0.031783 0.000038 0.024762 -0.004930 4 H -0.000038 -0.000003 0.000990 -0.000005 -0.005435 0.000071 5 H -0.000004 0.001255 -0.015473 0.000063 -0.028483 -0.001316 6 C 0.390839 0.402185 -0.021621 0.000019 -0.007587 0.000042 7 H 0.455425 -0.019198 0.000585 -0.000002 0.000038 0.000000 8 H -0.019198 0.430218 -0.010697 0.000027 0.000021 -0.000003 9 C 0.000585 -0.010697 5.278903 0.405931 0.408262 -0.046038 10 H -0.000002 0.000027 0.405931 0.445452 -0.039503 -0.001291 11 C 0.000038 0.000021 0.408262 -0.039503 5.463942 0.391185 12 H 0.000000 -0.000003 -0.046038 -0.001291 0.391185 0.451450 13 H -0.000001 0.000073 -0.046483 0.001662 0.401548 -0.018195 14 C -0.001739 -0.018909 0.444351 -0.037314 -0.094911 0.002232 15 H 0.000040 -0.000632 -0.046673 -0.001404 0.002280 -0.000039 16 H -0.000569 -0.006260 -0.048552 0.001664 0.001753 -0.000003 13 14 15 16 1 C -0.014776 -0.023283 0.000628 -0.011629 2 H 0.000064 0.000029 -0.000002 0.000029 3 C -0.028378 -0.008300 0.000046 0.000035 4 H -0.001502 0.000052 0.000000 -0.000004 5 H -0.006948 0.000310 -0.000001 0.000086 6 C 0.000282 0.006360 -0.001929 -0.019437 7 H -0.000001 -0.001739 0.000040 -0.000569 8 H 0.000073 -0.018909 -0.000632 -0.006260 9 C -0.046483 0.444351 -0.046673 -0.048552 10 H 0.001662 -0.037314 -0.001404 0.001664 11 C 0.401548 -0.094911 0.002280 0.001753 12 H -0.018195 0.002232 -0.000039 -0.000003 13 H 0.427642 0.001835 -0.000005 0.001254 14 C 0.001835 5.400091 0.391014 0.402722 15 H -0.000005 0.391014 0.456008 -0.019256 16 H 0.001254 0.402722 -0.019256 0.430888 Mulliken atomic charges: 1 1 C -0.267675 2 H 0.224835 3 C -0.488137 4 H 0.225853 5 H 0.282277 6 C -0.464343 7 H 0.220452 8 H 0.266893 9 C -0.267755 10 H 0.224773 11 C -0.487681 12 H 0.225918 13 H 0.281927 14 C -0.464540 15 H 0.219925 16 H 0.267278 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042839 3 C 0.019992 6 C 0.023002 9 C -0.042982 11 C 0.020164 14 C 0.022663 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.574820 2 H 0.558320 3 C -0.849721 4 H 0.564697 5 H 0.294866 6 C -0.865778 7 H 0.577367 8 H 0.294976 9 C -0.575061 10 H 0.558796 11 C -0.851391 12 H 0.569811 13 H 0.293963 14 C -0.864056 15 H 0.573283 16 H 0.294748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016500 2 H 0.000000 3 C 0.009842 4 H 0.000000 5 H 0.000000 6 C 0.006565 7 H 0.000000 8 H 0.000000 9 C -0.016265 10 H 0.000000 11 C 0.012383 12 H 0.000000 13 H 0.000000 14 C 0.003975 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.3259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0030 Y= -0.0778 Z= 0.0037 Tot= 0.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4893 YY= -34.9533 ZZ= -41.2057 XY= 0.2906 XZ= -5.9837 YZ= 0.2098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9398 YY= 4.5961 ZZ= -1.6563 XY= 0.2906 XZ= -5.9837 YZ= 0.2098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0258 YYY= -0.0602 ZZZ= 0.0176 XYY= -0.0026 XXY= 0.2549 XXZ= 0.0272 XZZ= 0.0329 YZZ= 0.1442 YYZ= -0.0203 XYZ= 0.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7683 YYYY= -309.6409 ZZZZ= -79.7946 XXXY= 1.5565 XXXZ= -31.5251 YYYX= 0.8063 YYYZ= 1.0390 ZZZX= -10.7585 ZZZY= 0.3895 XXYY= -122.5429 XXZZ= -90.8166 YYZZ= -72.9015 XXYZ= 0.2654 YYXZ= -10.4079 ZZXY= 0.1012 N-N= 2.264297285845D+02 E-N=-9.907151547771D+02 KE= 2.312013959896D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.294 0.394 81.818 -2.176 0.173 35.834 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 0.014139987 -0.004789103 -0.021167727 2 1 -0.000124877 -0.000503064 0.002441320 3 6 0.006273004 -0.013706662 -0.010048079 4 1 0.000259321 0.000009220 -0.000534509 5 1 0.001075886 0.019269413 -0.037238764 6 6 -0.021319677 0.000432674 -0.009041973 7 1 -0.000224789 -0.000171833 0.002141582 8 1 0.005223795 0.016053618 -0.027659087 9 6 0.013938482 0.000726635 0.022328884 10 1 0.000208110 0.000486514 -0.002463646 11 6 0.010152851 0.011617333 0.010527874 12 1 0.000236668 0.000246081 -0.000410506 13 1 -0.007431403 -0.018046470 0.037066261 14 6 -0.020474128 0.005291558 0.007530970 15 1 -0.000080575 0.000051689 -0.001629643 16 1 -0.001852656 -0.016967604 0.028157045 ------------------------------------------------------------------- Cartesian Forces: Max 0.037238764 RMS 0.013501939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020638887 RMS 0.005546159 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 --- -0.03341 0.00171 0.00319 0.00887 0.01254 Eigenvalues --- 0.01275 0.01452 0.01502 0.01781 0.01869 Eigenvalues --- 0.01971 0.02050 0.02187 0.02329 0.02828 Eigenvalues --- 0.02873 0.03024 0.05002 0.05053 0.05754 Eigenvalues --- 0.07190 0.08312 0.09438 0.09823 0.10714 Eigenvalues --- 0.11822 0.12439 0.12813 0.27286 0.30790 Eigenvalues --- 0.32437 0.33761 0.35521 0.38504 0.39005 Eigenvalues --- 0.40224 0.40306 0.40314 0.40342 0.42185 Eigenvalues --- 0.43430 0.49790 Eigenvectors required to have negative eigenvalues: R7 R13 A30 A12 A21 1 0.40325 -0.36184 -0.20531 -0.20518 0.19636 A39 D12 D53 D51 D21 1 0.19589 0.14754 -0.14604 0.14430 -0.14373 RFO step: Lambda0=8.210511895D-04 Lambda=-4.26675676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02420796 RMS(Int)= 0.00062109 Iteration 2 RMS(Cart)= 0.00043600 RMS(Int)= 0.00033285 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00033285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00015 0.00000 0.00034 0.00034 2.03285 R2 2.62373 -0.00673 0.00000 -0.01095 -0.01118 2.61256 R3 2.62438 -0.02028 0.00000 -0.00875 -0.00862 2.61576 R4 4.54752 0.00910 0.00000 0.06666 0.06647 4.61398 R5 2.02633 -0.00026 0.00000 0.00010 0.00010 2.02644 R6 2.02947 -0.01070 0.00000 -0.01355 -0.01353 2.01593 R7 4.15740 0.00089 0.00000 0.01897 0.01873 4.17613 R8 3.54396 0.01791 0.00000 0.11782 0.11799 3.66195 R9 4.51376 0.01014 0.00000 0.07166 0.07146 4.58522 R10 3.54840 0.01751 0.00000 0.11636 0.11657 3.66496 R11 2.02630 0.00007 0.00000 -0.00004 -0.00004 2.02626 R12 2.02945 -0.00860 0.00000 -0.01258 -0.01187 2.01758 R13 4.37953 0.00246 0.00000 -0.04369 -0.04427 4.33526 R14 3.73054 0.01848 0.00000 0.11349 0.11365 3.84419 R15 3.73998 0.01803 0.00000 0.11157 0.11174 3.85172 R16 2.03251 0.00015 0.00000 0.00036 0.00036 2.03288 R17 2.62373 -0.00653 0.00000 -0.01086 -0.01108 2.61266 R18 2.62438 -0.02064 0.00000 -0.00887 -0.00871 2.61567 R19 2.02633 -0.00023 0.00000 0.00017 0.00017 2.02650 R20 2.02947 -0.01052 0.00000 -0.01349 -0.01348 2.01599 R21 2.02630 0.00005 0.00000 -0.00008 -0.00008 2.02622 R22 2.02945 -0.00897 0.00000 -0.01277 -0.01202 2.01743 A1 2.05699 0.00126 0.00000 0.00559 0.00568 2.06267 A2 2.05676 0.00051 0.00000 0.00010 0.00009 2.05685 A3 1.87493 -0.00199 0.00000 -0.02117 -0.02130 1.85363 A4 2.16944 -0.00176 0.00000 -0.00570 -0.00581 2.16363 A5 1.92693 -0.00167 0.00000 -0.00541 -0.00559 1.92134 A6 2.11933 -0.00031 0.00000 0.00015 0.00020 2.11953 A7 2.11407 0.00134 0.00000 0.00254 0.00204 2.11611 A8 1.84737 -0.00227 0.00000 -0.01554 -0.01577 1.83160 A9 2.04978 -0.00103 0.00000 -0.00267 -0.00263 2.04715 A10 1.81002 -0.00081 0.00000 -0.00346 -0.00374 1.80627 A11 1.54312 -0.00013 0.00000 -0.00487 -0.00459 1.53854 A12 1.52885 0.00503 0.00000 0.04318 0.04320 1.57204 A13 1.86392 -0.00608 0.00000 -0.04579 -0.04574 1.81818 A14 2.11904 -0.00190 0.00000 -0.00227 -0.00259 2.11645 A15 2.11399 0.00298 0.00000 0.00487 0.00433 2.11832 A16 1.78929 -0.00010 0.00000 -0.00196 -0.00228 1.78701 A17 1.61410 0.00055 0.00000 -0.01175 -0.01133 1.60277 A18 2.05016 -0.00108 0.00000 -0.00256 -0.00322 2.04693 A19 1.87241 -0.00132 0.00000 -0.01622 -0.01647 1.85594 A20 1.60173 -0.00070 0.00000 -0.01551 -0.01522 1.58651 A21 1.49411 0.00499 0.00000 0.07984 0.07902 1.57313 A22 1.88014 -0.00222 0.00000 -0.02251 -0.02261 1.85753 A23 1.91184 -0.00103 0.00000 -0.00237 -0.00254 1.90930 A24 2.05699 0.00120 0.00000 0.00514 0.00523 2.06222 A25 2.05676 0.00030 0.00000 -0.00022 -0.00023 2.05654 A26 2.16944 -0.00151 0.00000 -0.00491 -0.00504 2.16440 A27 1.83128 -0.00165 0.00000 -0.01261 -0.01283 1.81845 A28 1.82853 -0.00149 0.00000 -0.00626 -0.00658 1.82195 A29 1.56412 -0.00084 0.00000 -0.00827 -0.00796 1.55616 A30 1.52671 0.00515 0.00000 0.04380 0.04382 1.57054 A31 2.11933 -0.00048 0.00000 -0.00049 -0.00042 2.11891 A32 2.11407 0.00174 0.00000 0.00373 0.00318 2.11725 A33 2.04978 -0.00126 0.00000 -0.00323 -0.00315 2.04663 A34 1.86353 -0.00638 0.00000 -0.04627 -0.04625 1.81728 A35 1.80716 -0.00103 0.00000 -0.00591 -0.00628 1.80088 A36 1.85768 -0.00072 0.00000 -0.01299 -0.01317 1.84451 A37 1.63436 -0.00057 0.00000 -0.01674 -0.01623 1.61812 A38 1.58520 0.00003 0.00000 -0.01129 -0.01108 1.57412 A39 1.48964 0.00526 0.00000 0.08058 0.07979 1.56944 A40 2.11904 -0.00172 0.00000 -0.00208 -0.00242 2.11662 A41 2.11399 0.00288 0.00000 0.00445 0.00397 2.11796 A42 2.05016 -0.00116 0.00000 -0.00233 -0.00302 2.04713 D1 -0.00004 0.00121 0.00000 0.00886 0.00873 0.00870 D2 -3.14098 -0.00380 0.00000 -0.02252 -0.02269 3.11952 D3 -2.05121 0.00439 0.00000 0.02639 0.02661 -2.02461 D4 3.14099 0.00107 0.00000 0.00069 0.00047 3.14145 D5 0.00004 -0.00394 0.00000 -0.03069 -0.03095 -0.03091 D6 1.08981 0.00425 0.00000 0.01822 0.01834 1.10815 D7 0.00007 -0.00073 0.00000 -0.01323 -0.01329 -0.01322 D8 3.14098 0.00481 0.00000 0.04735 0.04745 -3.09475 D9 2.08542 -0.00369 0.00000 -0.03758 -0.03822 2.04720 D10 1.63364 -0.00137 0.00000 -0.03886 -0.03824 1.59540 D11 -3.14095 -0.00059 0.00000 -0.00507 -0.00505 3.13718 D12 -0.00004 0.00495 0.00000 0.05551 0.05569 0.05565 D13 -1.05560 -0.00355 0.00000 -0.02941 -0.02998 -1.08559 D14 -1.50738 -0.00123 0.00000 -0.03069 -0.03000 -1.53738 D15 -2.16252 0.00311 0.00000 0.02084 0.02078 -2.14174 D16 0.97839 0.00865 0.00000 0.08142 0.08152 1.05991 D17 -0.07717 0.00015 0.00000 -0.00350 -0.00415 -0.08132 D18 -0.52895 0.00247 0.00000 -0.00478 -0.00417 -0.53312 D19 -3.11549 0.00048 0.00000 0.00172 0.00170 -3.11380 D20 -0.85142 -0.00155 0.00000 -0.01778 -0.01743 -0.86884 D21 0.99992 0.00491 0.00000 0.02659 0.02620 1.02611 D22 -2.14105 0.00010 0.00000 -0.00359 -0.00397 -2.14502 D23 -0.62328 0.00265 0.00000 0.01365 0.01340 -0.60988 D24 -0.85779 -0.00254 0.00000 -0.00948 -0.00935 -0.86715 D25 -3.10801 -0.00024 0.00000 0.00155 0.00163 -3.10638 D26 -3.10649 -0.00049 0.00000 0.00070 0.00079 -3.10570 D27 0.92649 0.00181 0.00000 0.01173 0.01177 0.93825 D28 -3.11891 0.00038 0.00000 0.00149 0.00143 -3.11747 D29 -0.86174 -0.00155 0.00000 -0.01669 -0.01641 -0.87815 D30 0.83290 0.00417 0.00000 0.02280 0.02317 0.85606 D31 3.08525 0.00116 0.00000 0.00981 0.00979 3.09503 D32 3.08292 0.00117 0.00000 0.01029 0.01025 3.09318 D33 -0.94791 -0.00184 0.00000 -0.00270 -0.00313 -0.95104 D34 -2.06242 0.00486 0.00000 0.02824 0.02850 -2.03392 D35 -0.00004 0.00120 0.00000 0.00907 0.00895 0.00892 D36 -3.14098 -0.00383 0.00000 -0.02286 -0.02304 3.11917 D37 1.07860 0.00472 0.00000 0.02043 0.02060 1.09920 D38 3.14099 0.00107 0.00000 0.00126 0.00105 -3.14114 D39 0.00004 -0.00396 0.00000 -0.03067 -0.03094 -0.03089 D40 -0.07570 0.00020 0.00000 -0.00342 -0.00402 -0.07972 D41 -0.52985 0.00259 0.00000 -0.00377 -0.00320 -0.53305 D42 -2.15645 0.00307 0.00000 0.02001 0.01994 -2.13652 D43 0.98446 0.00848 0.00000 0.08046 0.08055 1.06500 D44 2.08082 -0.00350 0.00000 -0.03653 -0.03713 2.04369 D45 1.62667 -0.00111 0.00000 -0.03688 -0.03631 1.59036 D46 0.00007 -0.00063 0.00000 -0.01311 -0.01317 -0.01310 D47 3.14098 0.00477 0.00000 0.04734 0.04744 -3.09476 D48 -1.06020 -0.00337 0.00000 -0.02873 -0.02926 -1.08946 D49 -1.51435 -0.00098 0.00000 -0.02908 -0.02844 -1.54279 D50 -3.14095 -0.00050 0.00000 -0.00531 -0.00530 3.13694 D51 -0.00004 0.00490 0.00000 0.05514 0.05531 0.05527 D52 -0.61783 0.00244 0.00000 0.01244 0.01223 -0.60560 D53 0.98278 0.00547 0.00000 0.02946 0.02911 1.01189 D54 -2.15819 0.00063 0.00000 -0.00124 -0.00161 -2.15980 Item Value Threshold Converged? Maximum Force 0.020639 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 0.122358 0.001800 NO RMS Displacement 0.024255 0.001200 NO Predicted change in Energy=-1.643398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129920 1.316231 0.725098 2 1 0 0.260553 2.340162 1.027948 3 6 0 -1.156627 0.857833 0.510652 4 1 0 -2.006781 1.499963 0.632423 5 1 0 -1.341277 -0.142746 0.190061 6 6 0 1.263215 0.534172 0.583548 7 1 0 2.241971 0.936124 0.757318 8 1 0 1.202293 -0.476569 0.245044 9 6 0 -0.353236 -1.515873 1.929510 10 1 0 -0.497962 -2.538555 1.628810 11 6 0 -1.467376 -0.704992 2.041900 12 1 0 -2.452896 -1.079017 1.844796 13 1 0 -1.384066 0.311186 2.355808 14 6 0 0.941555 -1.090397 2.171090 15 1 0 1.774282 -1.758916 2.074534 16 1 0 1.146055 -0.099909 2.512904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 C 1.382505 2.115016 0.000000 4 H 2.146588 2.450138 1.072344 0.000000 5 H 2.139930 3.071277 1.066786 1.826766 0.000000 6 C 1.384201 2.112918 2.442480 3.409988 2.719639 7 H 2.146224 2.443477 3.408437 4.287821 3.784892 8 H 2.143494 3.071446 2.723174 3.788785 2.565971 9 C 3.115263 4.007312 2.879770 3.675855 2.426393 10 H 4.008779 4.973756 3.635872 4.424810 2.919089 11 C 2.893210 3.645106 2.209911 2.671967 1.939415 12 H 3.696197 4.440814 2.685450 2.884442 2.202373 13 H 2.441615 2.929970 1.937822 2.184267 2.213221 14 C 2.922585 3.679574 3.309837 4.215465 3.167624 15 H 3.739176 4.493235 4.228869 5.195808 3.983711 16 H 2.496845 2.990510 3.198223 4.004519 3.403565 6 7 8 9 10 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.067658 1.827308 0.000000 9 C 2.937212 3.757848 2.517389 0.000000 10 H 3.692691 4.510002 3.009562 1.075753 0.000000 11 C 3.334434 4.254723 3.226144 1.382558 2.114796 12 H 4.242948 5.223521 4.035165 2.146297 2.449218 13 H 3.193544 4.011715 3.430034 2.140674 3.071600 14 C 2.294118 2.792243 2.038241 1.384151 2.112685 15 H 2.782532 3.035956 2.306214 2.146261 2.443276 16 H 2.034256 2.314406 2.299614 2.143170 3.071060 11 12 13 14 15 11 C 0.000000 12 H 1.072378 0.000000 13 H 1.066816 1.826526 0.000000 14 C 2.442985 3.410116 2.721593 0.000000 15 H 3.408837 4.287666 3.786766 1.072229 0.000000 16 H 2.723599 3.789125 2.568110 1.067578 1.827332 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 1.544699 -0.041752 -0.194387 2 1 0 2.287191 -0.071131 -0.972242 3 6 0 1.036514 -1.241138 0.268799 4 1 0 1.372857 -2.180311 -0.124580 5 1 0 0.313229 -1.269859 1.052423 6 6 0 1.148838 1.198750 0.275145 7 1 0 1.575390 2.102708 -0.112973 8 1 0 0.447482 1.292502 1.074648 9 6 0 -1.545452 0.031987 0.193419 10 1 0 -2.290420 0.047406 0.969324 11 6 0 -1.107248 -1.196187 -0.265965 12 1 0 -1.499652 -2.112845 0.128689 13 1 0 -0.385125 -1.270193 -1.047731 14 6 0 -1.077291 1.246589 -0.277159 15 1 0 -1.451647 2.174503 0.108209 16 1 0 -0.369657 1.297727 -1.074882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6974215 3.4719898 2.1837043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9473495449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.537123931 A.U. after 12 cycles Convg = 0.3275D-08 -V/T = 2.0012 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 0.010024083 -0.000991449 -0.020105521 2 1 -0.000529892 -0.000716826 0.002979767 3 6 0.003619578 -0.011283335 -0.006240987 4 1 0.000191225 0.000105247 -0.000499848 5 1 0.000586416 0.014167454 -0.034582616 6 6 -0.014510237 -0.003919053 -0.004828144 7 1 -0.000043124 -0.000408707 0.001784162 8 1 0.004476375 0.011818086 -0.026216215 9 6 0.008788444 -0.001819739 0.020934121 10 1 -0.000077934 0.000799197 -0.003023870 11 6 0.007051078 0.009975341 0.006523895 12 1 0.000142613 0.000119198 -0.000256964 13 1 -0.006188959 -0.013153734 0.034382791 14 6 -0.012440440 0.007606822 0.003865746 15 1 0.000143015 0.000235198 -0.001345962 16 1 -0.001232240 -0.012533701 0.026629645 ------------------------------------------------------------------- Cartesian Forces: Max 0.034582616 RMS 0.011549519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015820850 RMS 0.004475771 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 --- -0.03372 0.00100 0.00319 0.00886 0.01254 Eigenvalues --- 0.01275 0.01451 0.01499 0.01781 0.01863 Eigenvalues --- 0.01970 0.02050 0.02187 0.02330 0.02825 Eigenvalues --- 0.02873 0.03015 0.05000 0.05051 0.05751 Eigenvalues --- 0.07186 0.08306 0.09436 0.09820 0.10710 Eigenvalues --- 0.11817 0.12434 0.12798 0.27282 0.30756 Eigenvalues --- 0.32394 0.33680 0.35485 0.38504 0.39005 Eigenvalues --- 0.40224 0.40305 0.40314 0.40342 0.42179 Eigenvalues --- 0.43426 0.49791 Eigenvectors required to have negative eigenvalues: R7 R13 A30 A12 A21 1 0.40104 -0.36964 -0.19842 -0.19824 0.19739 A39 D12 D51 D53 D21 1 0.19694 0.15049 0.14741 -0.14377 -0.14161 RFO step: Lambda0=1.223029254D-04 Lambda=-3.88173313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02502956 RMS(Int)= 0.00067226 Iteration 2 RMS(Cart)= 0.00048624 RMS(Int)= 0.00035393 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00009 0.00000 0.00021 0.00021 2.03307 R2 2.61256 -0.00400 0.00000 -0.00444 -0.00481 2.60775 R3 2.61576 -0.01230 0.00000 -0.00651 -0.00641 2.60935 R4 4.61398 0.00816 0.00000 0.06222 0.06208 4.67607 R5 2.02644 -0.00015 0.00000 0.00001 0.00001 2.02644 R6 2.01593 -0.00650 0.00000 -0.00939 -0.00919 2.00674 R7 4.17613 0.00040 0.00000 -0.01525 -0.01573 4.16040 R8 3.66195 0.01544 0.00000 0.11175 0.11200 3.77395 R9 4.58522 0.00899 0.00000 0.06693 0.06679 4.65201 R10 3.66496 0.01516 0.00000 0.11053 0.11080 3.77576 R11 2.02626 0.00010 0.00000 0.00006 0.00006 2.02632 R12 2.01758 -0.00537 0.00000 -0.00748 -0.00688 2.01070 R13 4.33526 0.00060 0.00000 -0.04415 -0.04467 4.29059 R14 3.84419 0.01582 0.00000 0.11035 0.11054 3.95473 R15 3.85172 0.01548 0.00000 0.10865 0.10885 3.96056 R16 2.03288 0.00010 0.00000 0.00023 0.00023 2.03311 R17 2.61266 -0.00389 0.00000 -0.00444 -0.00479 2.60786 R18 2.61567 -0.01252 0.00000 -0.00653 -0.00641 2.60926 R19 2.02650 -0.00013 0.00000 0.00005 0.00005 2.02655 R20 2.01599 -0.00639 0.00000 -0.00938 -0.00919 2.00680 R21 2.02622 0.00009 0.00000 0.00004 0.00004 2.02626 R22 2.01743 -0.00559 0.00000 -0.00752 -0.00688 2.01055 A1 2.06267 0.00098 0.00000 0.00420 0.00429 2.06696 A2 2.05685 0.00035 0.00000 0.00093 0.00094 2.05780 A3 1.85363 -0.00238 0.00000 -0.02924 -0.02921 1.82443 A4 2.16363 -0.00133 0.00000 -0.00521 -0.00536 2.15827 A5 1.92134 -0.00095 0.00000 0.00061 0.00029 1.92163 A6 2.11953 -0.00021 0.00000 -0.00046 -0.00047 2.11906 A7 2.11611 0.00081 0.00000 0.00182 0.00097 2.11707 A8 1.83160 -0.00197 0.00000 -0.01360 -0.01384 1.81777 A9 2.04715 -0.00072 0.00000 -0.00252 -0.00252 2.04464 A10 1.80627 -0.00079 0.00000 -0.00552 -0.00595 1.80032 A11 1.53854 -0.00035 0.00000 -0.00772 -0.00737 1.53117 A12 1.57204 0.00547 0.00000 0.06046 0.06027 1.63231 A13 1.81818 -0.00591 0.00000 -0.05764 -0.05749 1.76069 A14 2.11645 -0.00128 0.00000 -0.00157 -0.00181 2.11464 A15 2.11832 0.00185 0.00000 0.00166 0.00118 2.11949 A16 1.78701 -0.00038 0.00000 -0.00637 -0.00672 1.78029 A17 1.60277 -0.00017 0.00000 -0.01441 -0.01405 1.58872 A18 2.04693 -0.00084 0.00000 -0.00293 -0.00357 2.04337 A19 1.85594 -0.00136 0.00000 -0.01423 -0.01448 1.84146 A20 1.58651 -0.00088 0.00000 -0.01313 -0.01284 1.57367 A21 1.57313 0.00582 0.00000 0.07724 0.07654 1.64967 A22 1.85753 -0.00256 0.00000 -0.03040 -0.03032 1.82721 A23 1.90930 -0.00044 0.00000 0.00320 0.00290 1.91220 A24 2.06222 0.00093 0.00000 0.00392 0.00401 2.06623 A25 2.05654 0.00022 0.00000 0.00081 0.00083 2.05737 A26 2.16440 -0.00116 0.00000 -0.00480 -0.00496 2.15944 A27 1.81845 -0.00147 0.00000 -0.01101 -0.01123 1.80721 A28 1.82195 -0.00133 0.00000 -0.00826 -0.00874 1.81322 A29 1.55616 -0.00094 0.00000 -0.01105 -0.01068 1.54549 A30 1.57054 0.00557 0.00000 0.06100 0.06083 1.63136 A31 2.11891 -0.00033 0.00000 -0.00086 -0.00086 2.11805 A32 2.11725 0.00108 0.00000 0.00265 0.00173 2.11898 A33 2.04663 -0.00088 0.00000 -0.00298 -0.00294 2.04369 A34 1.81728 -0.00611 0.00000 -0.05786 -0.05775 1.75952 A35 1.80088 -0.00110 0.00000 -0.00966 -0.01005 1.79083 A36 1.84451 -0.00087 0.00000 -0.01160 -0.01180 1.83271 A37 1.61812 -0.00100 0.00000 -0.01837 -0.01795 1.60018 A38 1.57412 -0.00031 0.00000 -0.00985 -0.00963 1.56448 A39 1.56944 0.00603 0.00000 0.07794 0.07725 1.64669 A40 2.11662 -0.00117 0.00000 -0.00149 -0.00175 2.11487 A41 2.11796 0.00180 0.00000 0.00139 0.00095 2.11891 A42 2.04713 -0.00090 0.00000 -0.00272 -0.00338 2.04375 D1 0.00870 0.00119 0.00000 0.01375 0.01359 0.02228 D2 3.11952 -0.00359 0.00000 -0.03211 -0.03233 3.08719 D3 -2.02461 0.00396 0.00000 0.03240 0.03281 -1.99179 D4 3.14145 0.00078 0.00000 0.00320 0.00290 -3.13883 D5 -0.03091 -0.00400 0.00000 -0.04266 -0.04301 -0.07392 D6 1.10815 0.00355 0.00000 0.02186 0.02213 1.13028 D7 -0.01322 -0.00096 0.00000 -0.01521 -0.01526 -0.02847 D8 -3.09475 0.00465 0.00000 0.04237 0.04239 -3.05236 D9 2.04720 -0.00377 0.00000 -0.03977 -0.04035 2.00684 D10 1.59540 -0.00216 0.00000 -0.03944 -0.03888 1.55652 D11 3.13718 -0.00056 0.00000 -0.00471 -0.00464 3.13255 D12 0.05565 0.00505 0.00000 0.05287 0.05301 0.10866 D13 -1.08559 -0.00337 0.00000 -0.02928 -0.02974 -1.11532 D14 -1.53738 -0.00176 0.00000 -0.02895 -0.02826 -1.56565 D15 -2.14174 0.00282 0.00000 0.02342 0.02331 -2.11842 D16 1.05991 0.00843 0.00000 0.08100 0.08096 1.14087 D17 -0.08132 0.00001 0.00000 -0.00114 -0.00178 -0.08311 D18 -0.53312 0.00162 0.00000 -0.00081 -0.00031 -0.53343 D19 -3.11380 0.00002 0.00000 -0.00663 -0.00674 -3.12054 D20 -0.86884 -0.00184 0.00000 -0.02554 -0.02526 -0.89410 D21 1.02611 0.00431 0.00000 0.03624 0.03567 1.06178 D22 -2.14502 -0.00027 0.00000 -0.00776 -0.00833 -2.15335 D23 -0.60988 0.00216 0.00000 0.01480 0.01431 -0.59558 D24 -0.86715 -0.00205 0.00000 -0.01090 -0.01095 -0.87810 D25 -3.10638 -0.00019 0.00000 0.00023 0.00024 -3.10614 D26 -3.10570 -0.00037 0.00000 -0.00043 -0.00040 -3.10610 D27 0.93825 0.00149 0.00000 0.01070 0.01080 0.94905 D28 -3.11747 -0.00005 0.00000 -0.00657 -0.00670 -3.12417 D29 -0.87815 -0.00181 0.00000 -0.02418 -0.02398 -0.90214 D30 0.85606 0.00344 0.00000 0.02199 0.02212 0.87818 D31 3.09503 0.00103 0.00000 0.00900 0.00887 3.10390 D32 3.09318 0.00105 0.00000 0.00944 0.00931 3.10249 D33 -0.95104 -0.00136 0.00000 -0.00356 -0.00394 -0.95498 D34 -2.03392 0.00433 0.00000 0.03411 0.03456 -1.99937 D35 0.00892 0.00118 0.00000 0.01377 0.01361 0.02253 D36 3.11917 -0.00363 0.00000 -0.03242 -0.03265 3.08652 D37 1.09920 0.00393 0.00000 0.02373 0.02403 1.12323 D38 -3.14114 0.00079 0.00000 0.00338 0.00309 -3.13806 D39 -0.03089 -0.00402 0.00000 -0.04281 -0.04318 -0.07407 D40 -0.07972 0.00005 0.00000 -0.00115 -0.00176 -0.08149 D41 -0.53305 0.00172 0.00000 -0.00012 0.00034 -0.53272 D42 -2.13652 0.00277 0.00000 0.02272 0.02260 -2.11391 D43 1.06500 0.00829 0.00000 0.08015 0.08010 1.14510 D44 2.04369 -0.00361 0.00000 -0.03894 -0.03948 2.00421 D45 1.59036 -0.00195 0.00000 -0.03791 -0.03738 1.55298 D46 -0.01310 -0.00090 0.00000 -0.01507 -0.01512 -0.02822 D47 -3.09476 0.00462 0.00000 0.04236 0.04237 -3.05239 D48 -1.08946 -0.00322 0.00000 -0.02860 -0.02902 -1.11848 D49 -1.54279 -0.00156 0.00000 -0.02757 -0.02692 -1.56971 D50 3.13694 -0.00051 0.00000 -0.00473 -0.00466 3.13228 D51 0.05527 0.00501 0.00000 0.05270 0.05284 0.10811 D52 -0.60560 0.00200 0.00000 0.01379 0.01332 -0.59228 D53 1.01189 0.00478 0.00000 0.03907 0.03852 1.05041 D54 -2.15980 0.00017 0.00000 -0.00525 -0.00582 -2.16562 Item Value Threshold Converged? Maximum Force 0.015821 0.000450 NO RMS Force 0.004476 0.000300 NO Maximum Displacement 0.117957 0.001800 NO RMS Displacement 0.025097 0.001200 NO Predicted change in Energy=-1.522487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128225 1.298126 0.726260 2 1 0 0.263107 2.314835 1.051174 3 6 0 -1.155812 0.844819 0.502535 4 1 0 -2.005048 1.487770 0.626395 5 1 0 -1.338911 -0.134293 0.134441 6 6 0 1.253953 0.512399 0.577951 7 1 0 2.234465 0.908793 0.754752 8 1 0 1.194198 -0.474079 0.183712 9 6 0 -0.347620 -1.498010 1.928256 10 1 0 -0.485032 -2.515072 1.605444 11 6 0 -1.461198 -0.691921 2.049197 12 1 0 -2.445800 -1.066716 1.848844 13 1 0 -1.387010 0.303745 2.410975 14 6 0 0.940648 -1.068206 2.177519 15 1 0 1.776342 -1.732706 2.078667 16 1 0 1.135115 -0.100787 2.575324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.379960 2.115487 0.000000 4 H 2.144013 2.451327 1.072348 0.000000 5 H 2.134142 3.066772 1.061922 1.821221 0.000000 6 C 1.380806 2.110566 2.433754 3.402173 2.708848 7 H 2.142111 2.439482 3.400247 4.280790 3.773835 8 H 2.138075 3.065527 2.713611 3.778888 2.556271 9 C 3.080520 3.959804 2.859144 3.654694 2.461738 10 H 3.961001 4.918834 3.599336 4.392235 2.925930 11 C 2.869968 3.606919 2.201590 2.659171 1.998048 12 H 3.671277 4.405604 2.670315 2.866015 2.243612 13 H 2.474469 2.935375 1.997087 2.229037 2.318792 14 C 2.892354 3.629418 3.295509 4.197156 3.200429 15 H 3.705569 4.441645 4.210149 5.174889 4.004965 16 H 2.527811 2.986413 3.230940 4.022743 3.475606 6 7 8 9 10 6 C 0.000000 7 H 1.072282 0.000000 8 H 1.064018 1.822244 0.000000 9 C 2.903464 3.719808 2.543437 0.000000 10 H 3.639422 4.454458 3.001131 1.075874 0.000000 11 C 3.314664 4.230343 3.252478 1.380022 2.115111 12 H 4.218643 5.196591 4.046414 2.143521 2.449814 13 H 3.221521 4.027933 3.496905 2.135339 3.067275 14 C 2.270483 2.758035 2.095839 1.380759 2.110274 15 H 2.750552 2.990007 2.348167 2.142177 2.439232 16 H 2.092754 2.354210 2.421289 2.137623 3.065015 11 12 13 14 15 11 C 0.000000 12 H 1.072406 0.000000 13 H 1.061950 1.820766 0.000000 14 C 2.434526 3.402361 2.711963 0.000000 15 H 3.400848 4.280520 3.776819 1.072249 0.000000 16 H 2.714239 3.779385 2.559644 1.063938 1.822361 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 1.526094 -0.034057 -0.205453 2 1 0 2.242310 -0.053333 -1.008024 3 6 0 1.038018 -1.234677 0.268450 4 1 0 1.372965 -2.171335 -0.132064 5 1 0 0.367255 -1.271457 1.090887 6 6 0 1.130212 1.197311 0.277905 7 1 0 1.542299 2.106069 -0.114692 8 1 0 0.487561 1.281796 1.121704 9 6 0 -1.526388 0.028036 0.204551 10 1 0 -2.244403 0.044992 1.005596 11 6 0 -1.097337 -1.196232 -0.266134 12 1 0 -1.479920 -2.113880 0.135868 13 1 0 -0.427971 -1.269780 -1.087279 14 6 0 -1.070408 1.238109 -0.279498 15 1 0 -1.438566 2.166368 0.111032 16 1 0 -0.422675 1.289623 -1.121965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6942552 3.5228156 2.2159782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5426468429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.552380290 A.U. after 12 cycles Convg = 0.4168D-08 -V/T = 2.0011 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 0.007492971 0.001603749 -0.019576764 2 1 -0.000871919 -0.000948801 0.003495867 3 6 0.001783537 -0.010832029 -0.002461954 4 1 0.000124713 0.000187840 -0.000556483 5 1 0.000271635 0.010621371 -0.032550455 6 6 -0.010279267 -0.007229066 -0.001388241 7 1 0.000097435 -0.000500046 0.001480648 8 1 0.003907330 0.009127042 -0.024592056 9 6 0.005529924 -0.003615594 0.020211114 10 1 -0.000286766 0.001113387 -0.003562274 11 6 0.005342482 0.009975797 0.002630284 12 1 0.000047949 0.000020892 -0.000060984 13 1 -0.005291484 -0.009747632 0.032339039 14 6 -0.007284774 0.009646017 0.000777385 15 1 0.000294288 0.000302641 -0.001113684 16 1 -0.000878056 -0.009725570 0.024928559 ------------------------------------------------------------------- Cartesian Forces: Max 0.032550455 RMS 0.010463964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013680729 RMS 0.003854816 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 --- -0.03376 0.00050 0.00319 0.00885 0.01254 Eigenvalues --- 0.01274 0.01449 0.01496 0.01779 0.01863 Eigenvalues --- 0.01968 0.02048 0.02185 0.02327 0.02819 Eigenvalues --- 0.02870 0.03000 0.04990 0.05043 0.05739 Eigenvalues --- 0.07174 0.08282 0.09429 0.09810 0.10699 Eigenvalues --- 0.11800 0.12411 0.12758 0.27263 0.30617 Eigenvalues --- 0.32266 0.33449 0.35369 0.38501 0.39005 Eigenvalues --- 0.40223 0.40304 0.40313 0.40341 0.42154 Eigenvalues --- 0.43410 0.49785 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A39 A30 1 0.40060 -0.37598 0.19678 0.19633 -0.19290 A12 D12 D51 D53 D47 1 -0.19267 0.15207 0.14910 -0.14189 0.13992 RFO step: Lambda0=7.956431674D-06 Lambda=-3.64104178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02609445 RMS(Int)= 0.00073172 Iteration 2 RMS(Cart)= 0.00053367 RMS(Int)= 0.00038892 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00005 0.00000 0.00007 0.00007 2.03314 R2 2.60775 -0.00217 0.00000 -0.00098 -0.00147 2.60628 R3 2.60935 -0.00728 0.00000 -0.00410 -0.00403 2.60532 R4 4.67607 0.00728 0.00000 0.05777 0.05771 4.73377 R5 2.02644 -0.00005 0.00000 0.00007 0.00007 2.02651 R6 2.00674 -0.00357 0.00000 -0.00500 -0.00469 2.00205 R7 4.16040 -0.00061 0.00000 -0.03845 -0.03908 4.12132 R8 3.77395 0.01347 0.00000 0.10546 0.10574 3.87968 R9 4.65201 0.00795 0.00000 0.06209 0.06201 4.71403 R10 3.77576 0.01326 0.00000 0.10448 0.10477 3.88054 R11 2.02632 0.00015 0.00000 0.00022 0.00022 2.02654 R12 2.01070 -0.00320 0.00000 -0.00366 -0.00312 2.00758 R13 4.29059 -0.00101 0.00000 -0.05067 -0.05113 4.23946 R14 3.95473 0.01368 0.00000 0.10429 0.10449 4.05922 R15 3.96056 0.01342 0.00000 0.10282 0.10302 4.06358 R16 2.03311 0.00005 0.00000 0.00008 0.00008 2.03319 R17 2.60786 -0.00212 0.00000 -0.00102 -0.00149 2.60637 R18 2.60926 -0.00743 0.00000 -0.00412 -0.00402 2.60523 R19 2.02655 -0.00004 0.00000 0.00009 0.00009 2.02664 R20 2.00680 -0.00349 0.00000 -0.00499 -0.00469 2.00211 R21 2.02626 0.00014 0.00000 0.00022 0.00022 2.02648 R22 2.01055 -0.00335 0.00000 -0.00366 -0.00309 2.00746 A1 2.06696 0.00080 0.00000 0.00356 0.00364 2.07060 A2 2.05780 0.00028 0.00000 0.00174 0.00176 2.05955 A3 1.82443 -0.00268 0.00000 -0.03404 -0.03387 1.79055 A4 2.15827 -0.00110 0.00000 -0.00552 -0.00570 2.15257 A5 1.92163 -0.00046 0.00000 0.00346 0.00306 1.92470 A6 2.11906 -0.00016 0.00000 -0.00069 -0.00077 2.11829 A7 2.11707 0.00040 0.00000 0.00028 -0.00079 2.11629 A8 1.81777 -0.00170 0.00000 -0.01232 -0.01256 1.80520 A9 2.04464 -0.00054 0.00000 -0.00302 -0.00309 2.04155 A10 1.80032 -0.00081 0.00000 -0.00722 -0.00773 1.79259 A11 1.53117 -0.00054 0.00000 -0.00927 -0.00889 1.52228 A12 1.63231 0.00587 0.00000 0.07018 0.06986 1.70218 A13 1.76069 -0.00588 0.00000 -0.06450 -0.06429 1.69640 A14 2.11464 -0.00090 0.00000 -0.00120 -0.00141 2.11323 A15 2.11949 0.00102 0.00000 -0.00129 -0.00177 2.11773 A16 1.78029 -0.00058 0.00000 -0.00876 -0.00913 1.77116 A17 1.58872 -0.00066 0.00000 -0.01629 -0.01592 1.57280 A18 2.04337 -0.00065 0.00000 -0.00299 -0.00364 2.03973 A19 1.84146 -0.00135 0.00000 -0.01333 -0.01359 1.82787 A20 1.57367 -0.00091 0.00000 -0.01125 -0.01097 1.56270 A21 1.64967 0.00624 0.00000 0.07661 0.07597 1.72564 A22 1.82721 -0.00282 0.00000 -0.03499 -0.03478 1.79243 A23 1.91220 -0.00005 0.00000 0.00564 0.00525 1.91745 A24 2.06623 0.00077 0.00000 0.00341 0.00351 2.06974 A25 2.05737 0.00020 0.00000 0.00174 0.00176 2.05913 A26 2.15944 -0.00098 0.00000 -0.00536 -0.00556 2.15388 A27 1.80721 -0.00130 0.00000 -0.01008 -0.01030 1.79691 A28 1.81322 -0.00126 0.00000 -0.00979 -0.01035 1.80287 A29 1.54549 -0.00101 0.00000 -0.01236 -0.01196 1.53353 A30 1.63136 0.00595 0.00000 0.07063 0.07034 1.70170 A31 2.11805 -0.00024 0.00000 -0.00090 -0.00096 2.11709 A32 2.11898 0.00058 0.00000 0.00075 -0.00039 2.11859 A33 2.04369 -0.00064 0.00000 -0.00332 -0.00335 2.04034 A34 1.75952 -0.00601 0.00000 -0.06457 -0.06440 1.69513 A35 1.79083 -0.00113 0.00000 -0.01141 -0.01182 1.77902 A36 1.83271 -0.00096 0.00000 -0.01125 -0.01147 1.82123 A37 1.60018 -0.00129 0.00000 -0.01940 -0.01899 1.58119 A38 1.56448 -0.00047 0.00000 -0.00876 -0.00854 1.55594 A39 1.64669 0.00641 0.00000 0.07725 0.07662 1.72331 A40 2.11487 -0.00084 0.00000 -0.00119 -0.00141 2.11346 A41 2.11891 0.00101 0.00000 -0.00139 -0.00183 2.11708 A42 2.04375 -0.00069 0.00000 -0.00288 -0.00355 2.04020 D1 0.02228 0.00125 0.00000 0.01720 0.01701 0.03929 D2 3.08719 -0.00352 0.00000 -0.03736 -0.03755 3.04964 D3 -1.99179 0.00375 0.00000 0.03680 0.03733 -1.95447 D4 -3.13883 0.00057 0.00000 0.00375 0.00339 -3.13544 D5 -0.07392 -0.00419 0.00000 -0.05081 -0.05118 -0.12510 D6 1.13028 0.00308 0.00000 0.02335 0.02370 1.15398 D7 -0.02847 -0.00117 0.00000 -0.01767 -0.01770 -0.04618 D8 -3.05236 0.00436 0.00000 0.03916 0.03914 -3.01323 D9 2.00684 -0.00385 0.00000 -0.04233 -0.04289 1.96395 D10 1.55652 -0.00265 0.00000 -0.04070 -0.04015 1.51637 D11 3.13255 -0.00050 0.00000 -0.00430 -0.00418 3.12836 D12 0.10866 0.00503 0.00000 0.05253 0.05266 0.16132 D13 -1.11532 -0.00318 0.00000 -0.02897 -0.02937 -1.14469 D14 -1.56565 -0.00198 0.00000 -0.02733 -0.02663 -1.59228 D15 -2.11842 0.00259 0.00000 0.02397 0.02381 -2.09461 D16 1.14087 0.00813 0.00000 0.08080 0.08066 1.22153 D17 -0.08311 -0.00008 0.00000 -0.00070 -0.00137 -0.08448 D18 -0.53343 0.00111 0.00000 0.00093 0.00136 -0.53207 D19 -3.12054 -0.00036 0.00000 -0.01099 -0.01117 -3.13171 D20 -0.89410 -0.00206 0.00000 -0.02925 -0.02905 -0.92315 D21 1.06178 0.00394 0.00000 0.04067 0.03993 1.10171 D22 -2.15335 -0.00062 0.00000 -0.01156 -0.01224 -2.16559 D23 -0.59558 0.00174 0.00000 0.01378 0.01314 -0.58244 D24 -0.87810 -0.00174 0.00000 -0.01156 -0.01176 -0.88986 D25 -3.10614 -0.00019 0.00000 -0.00067 -0.00071 -3.10684 D26 -3.10610 -0.00032 0.00000 -0.00114 -0.00116 -3.10725 D27 0.94905 0.00123 0.00000 0.00976 0.00989 0.95895 D28 -3.12417 -0.00040 0.00000 -0.01070 -0.01091 -3.13508 D29 -0.90214 -0.00201 0.00000 -0.02782 -0.02770 -0.92984 D30 0.87818 0.00296 0.00000 0.02175 0.02174 0.89992 D31 3.10390 0.00096 0.00000 0.00908 0.00890 3.11280 D32 3.10249 0.00098 0.00000 0.00949 0.00930 3.11179 D33 -0.95498 -0.00102 0.00000 -0.00318 -0.00355 -0.95853 D34 -1.99937 0.00405 0.00000 0.03834 0.03889 -1.96047 D35 0.02253 0.00125 0.00000 0.01711 0.01692 0.03945 D36 3.08652 -0.00355 0.00000 -0.03763 -0.03783 3.04869 D37 1.12323 0.00338 0.00000 0.02491 0.02530 1.14853 D38 -3.13806 0.00058 0.00000 0.00368 0.00333 -3.13473 D39 -0.07407 -0.00422 0.00000 -0.05105 -0.05142 -0.12549 D40 -0.08149 -0.00005 0.00000 -0.00081 -0.00146 -0.08294 D41 -0.53272 0.00118 0.00000 0.00133 0.00171 -0.53101 D42 -2.11391 0.00253 0.00000 0.02336 0.02319 -2.09072 D43 1.14510 0.00801 0.00000 0.08003 0.07988 1.22498 D44 2.00421 -0.00371 0.00000 -0.04170 -0.04222 1.96199 D45 1.55298 -0.00249 0.00000 -0.03957 -0.03905 1.51392 D46 -0.02822 -0.00113 0.00000 -0.01753 -0.01757 -0.04579 D47 -3.05239 0.00435 0.00000 0.03913 0.03911 -3.01328 D48 -1.11848 -0.00305 0.00000 -0.02836 -0.02873 -1.14720 D49 -1.56971 -0.00183 0.00000 -0.02622 -0.02556 -1.59527 D50 3.13228 -0.00047 0.00000 -0.00419 -0.00408 3.12820 D51 0.10811 0.00501 0.00000 0.05248 0.05261 0.16072 D52 -0.59228 0.00161 0.00000 0.01294 0.01233 -0.57995 D53 1.05041 0.00434 0.00000 0.04331 0.04256 1.09297 D54 -2.16562 -0.00025 0.00000 -0.00909 -0.00979 -2.17541 Item Value Threshold Converged? Maximum Force 0.013681 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.113414 0.001800 NO RMS Displacement 0.026176 0.001200 NO Predicted change in Energy=-1.428832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126036 1.277012 0.729377 2 1 0 0.263104 2.285568 1.078047 3 6 0 -1.156689 0.826254 0.497896 4 1 0 -2.005617 1.469203 0.624158 5 1 0 -1.335943 -0.129157 0.076622 6 6 0 1.245965 0.488301 0.573063 7 1 0 2.228193 0.879925 0.751674 8 1 0 1.186570 -0.472931 0.124589 9 6 0 -0.341724 -1.477281 1.925107 10 1 0 -0.473193 -2.487281 1.578385 11 6 0 -1.455042 -0.673281 2.053127 12 1 0 -2.439116 -1.047689 1.849237 13 1 0 -1.388620 0.299100 2.468503 14 6 0 0.941311 -1.043891 2.183201 15 1 0 1.779773 -1.704905 2.083120 16 1 0 1.124615 -0.100251 2.635340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.379184 2.117069 0.000000 4 H 2.142884 2.453479 1.072382 0.000000 5 H 2.130911 3.064425 1.059441 1.817419 0.000000 6 C 1.378673 2.109785 2.427469 3.396699 2.700732 7 H 2.139449 2.438018 3.394807 4.276524 3.765237 8 H 2.133730 3.061240 2.705199 3.769816 2.546282 9 C 3.038865 3.904146 2.829730 3.625297 2.494555 10 H 3.905098 4.855158 3.551639 4.348866 2.925812 11 C 2.838267 3.557751 2.180909 2.633500 2.053491 12 H 3.638451 4.359739 2.642424 2.832576 2.280977 13 H 2.505005 2.933873 2.053040 2.269677 2.430488 14 C 2.857424 3.573042 3.277087 4.175002 3.234239 15 H 3.668691 4.385696 4.188378 5.150991 4.026996 16 H 2.554742 2.976490 3.260586 4.038117 3.549960 6 7 8 9 10 6 C 0.000000 7 H 1.072401 0.000000 8 H 1.062367 1.818910 0.000000 9 C 2.865709 3.679380 2.566372 0.000000 10 H 3.580540 4.395340 2.987632 1.075918 0.000000 11 C 3.291701 4.203861 3.276814 1.379232 2.116602 12 H 4.191384 5.167603 4.055904 2.142279 2.451660 13 H 3.251081 4.045516 3.566731 2.132323 3.065002 14 C 2.243428 2.721471 2.150356 1.378630 2.109503 15 H 2.715764 2.941968 2.388617 2.139516 2.437771 16 H 2.148046 2.393079 2.539015 2.133259 3.060728 11 12 13 14 15 11 C 0.000000 12 H 1.072452 0.000000 13 H 1.059469 1.816830 0.000000 14 C 2.428328 3.396886 2.704368 0.000000 15 H 3.395463 4.276173 3.768723 1.072368 0.000000 16 H 2.705912 3.770381 2.550229 1.062302 1.819091 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 1.503631 -0.028061 -0.217283 2 1 0 2.190373 -0.039943 -1.045406 3 6 0 1.031871 -1.229971 0.267487 4 1 0 1.363075 -2.164937 -0.140123 5 1 0 0.420337 -1.272175 1.131581 6 6 0 1.111209 1.196165 0.280729 7 1 0 1.510676 2.108970 -0.115828 8 1 0 0.528965 1.271554 1.166129 9 6 0 -1.503643 0.025392 0.216472 10 1 0 -2.191671 0.043128 1.043456 11 6 0 -1.082602 -1.196315 -0.265646 12 1 0 -1.454817 -2.115089 0.143578 13 1 0 -0.472642 -1.268352 -1.128915 14 6 0 -1.060213 1.231855 -0.281962 15 1 0 -1.421908 2.160849 0.113160 16 1 0 -0.473905 1.281601 -1.166413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6829980 3.5929615 2.2550503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2489093826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.566610041 A.U. after 12 cycles Convg = 0.3676D-08 -V/T = 2.0011 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 0.006150790 0.003558925 -0.019465513 2 1 -0.001126230 -0.001200017 0.003979734 3 6 0.000370700 -0.011847182 0.000961018 4 1 0.000084984 0.000297983 -0.000691080 5 1 0.000140258 0.008620095 -0.030511437 6 6 -0.007826240 -0.009469796 0.001224621 7 1 0.000180558 -0.000529103 0.001222865 8 1 0.003526432 0.007454744 -0.022550237 9 6 0.003584608 -0.005113979 0.019989649 10 1 -0.000403792 0.001422907 -0.004062530 11 6 0.004449615 0.011279625 -0.000858366 12 1 -0.000035903 -0.000104190 0.000187885 13 1 -0.004677894 -0.007855437 0.030295299 14 6 -0.004185527 0.011143701 -0.001633338 15 1 0.000373696 0.000329412 -0.000918027 16 1 -0.000606057 -0.007987689 0.022829458 ------------------------------------------------------------------- Cartesian Forces: Max 0.030511437 RMS 0.009856549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011828915 RMS 0.003462520 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 --- -0.03366 0.00143 0.00319 0.00883 0.01253 Eigenvalues --- 0.01272 0.01446 0.01495 0.01775 0.01876 Eigenvalues --- 0.01966 0.02044 0.02182 0.02333 0.02810 Eigenvalues --- 0.02865 0.02983 0.04974 0.05030 0.05717 Eigenvalues --- 0.07152 0.08230 0.09416 0.09793 0.10683 Eigenvalues --- 0.11763 0.12370 0.12697 0.27237 0.30339 Eigenvalues --- 0.32043 0.33082 0.35185 0.38495 0.39005 Eigenvalues --- 0.40222 0.40301 0.40311 0.40340 0.42103 Eigenvalues --- 0.43379 0.49818 Eigenvectors required to have negative eigenvalues: R7 R13 A30 A12 A21 1 0.40452 -0.37725 -0.19240 -0.19209 0.19115 A39 D12 D51 D53 D21 1 0.19068 0.14998 0.14708 -0.14240 -0.14037 RFO step: Lambda0=2.020262934D-05 Lambda=-3.37498495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02706163 RMS(Int)= 0.00077646 Iteration 2 RMS(Cart)= 0.00056309 RMS(Int)= 0.00041421 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00041421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00002 0.00000 -0.00006 -0.00006 2.03308 R2 2.60628 -0.00091 0.00000 -0.00106 -0.00160 2.60468 R3 2.60532 -0.00429 0.00000 -0.00037 -0.00031 2.60501 R4 4.73377 0.00655 0.00000 0.05647 0.05644 4.79021 R5 2.02651 0.00003 0.00000 0.00027 0.00027 2.02678 R6 2.00205 -0.00187 0.00000 -0.00189 -0.00155 2.00051 R7 4.12132 -0.00184 0.00000 -0.04602 -0.04663 4.07469 R8 3.87968 0.01179 0.00000 0.10210 0.10234 3.98202 R9 4.71403 0.00710 0.00000 0.06031 0.06028 4.77430 R10 3.88054 0.01164 0.00000 0.10133 0.10158 3.98212 R11 2.02654 0.00018 0.00000 0.00031 0.00031 2.02685 R12 2.00758 -0.00183 0.00000 -0.00098 -0.00044 2.00714 R13 4.23946 -0.00220 0.00000 -0.06554 -0.06595 4.17351 R14 4.05922 0.01183 0.00000 0.09737 0.09754 4.15676 R15 4.06358 0.01164 0.00000 0.09615 0.09634 4.15992 R16 2.03319 0.00002 0.00000 -0.00006 -0.00006 2.03313 R17 2.60637 -0.00088 0.00000 -0.00110 -0.00163 2.60475 R18 2.60523 -0.00440 0.00000 -0.00038 -0.00031 2.60492 R19 2.02664 0.00003 0.00000 0.00028 0.00028 2.02692 R20 2.00211 -0.00181 0.00000 -0.00186 -0.00154 2.00057 R21 2.02648 0.00017 0.00000 0.00032 0.00032 2.02680 R22 2.00746 -0.00193 0.00000 -0.00098 -0.00041 2.00705 A1 2.07060 0.00071 0.00000 0.00380 0.00388 2.07449 A2 2.05955 0.00026 0.00000 0.00220 0.00215 2.06171 A3 1.79055 -0.00282 0.00000 -0.03546 -0.03524 1.75531 A4 2.15257 -0.00100 0.00000 -0.00650 -0.00669 2.14588 A5 1.92470 -0.00018 0.00000 0.00192 0.00147 1.92617 A6 2.11829 -0.00017 0.00000 -0.00063 -0.00075 2.11754 A7 2.11629 0.00008 0.00000 -0.00186 -0.00295 2.11334 A8 1.80520 -0.00146 0.00000 -0.01189 -0.01214 1.79306 A9 2.04155 -0.00044 0.00000 -0.00370 -0.00386 2.03769 A10 1.79259 -0.00085 0.00000 -0.00760 -0.00811 1.78448 A11 1.52228 -0.00062 0.00000 -0.00876 -0.00839 1.51389 A12 1.70218 0.00607 0.00000 0.07167 0.07137 1.77354 A13 1.69640 -0.00577 0.00000 -0.06616 -0.06593 1.63047 A14 2.11323 -0.00067 0.00000 -0.00141 -0.00165 2.11158 A15 2.11773 0.00047 0.00000 -0.00381 -0.00437 2.11335 A16 1.77116 -0.00068 0.00000 -0.00836 -0.00877 1.76239 A17 1.57280 -0.00090 0.00000 -0.01651 -0.01604 1.55676 A18 2.03973 -0.00056 0.00000 -0.00347 -0.00420 2.03553 A19 1.82787 -0.00130 0.00000 -0.01456 -0.01485 1.81302 A20 1.56270 -0.00086 0.00000 -0.01106 -0.01081 1.55188 A21 1.72564 0.00625 0.00000 0.07997 0.07930 1.80494 A22 1.79243 -0.00293 0.00000 -0.03620 -0.03595 1.75648 A23 1.91745 0.00014 0.00000 0.00380 0.00337 1.92082 A24 2.06974 0.00068 0.00000 0.00372 0.00381 2.07355 A25 2.05913 0.00021 0.00000 0.00222 0.00219 2.06131 A26 2.15388 -0.00092 0.00000 -0.00643 -0.00663 2.14725 A27 1.79691 -0.00114 0.00000 -0.00998 -0.01022 1.78669 A28 1.80287 -0.00122 0.00000 -0.00982 -0.01036 1.79251 A29 1.53353 -0.00101 0.00000 -0.01139 -0.01101 1.52252 A30 1.70170 0.00614 0.00000 0.07205 0.07177 1.77347 A31 2.11709 -0.00022 0.00000 -0.00071 -0.00082 2.11627 A32 2.11859 0.00018 0.00000 -0.00173 -0.00288 2.11571 A33 2.04034 -0.00049 0.00000 -0.00382 -0.00394 2.03640 A34 1.69513 -0.00586 0.00000 -0.06614 -0.06596 1.62917 A35 1.77902 -0.00110 0.00000 -0.01057 -0.01101 1.76801 A36 1.82123 -0.00100 0.00000 -0.01275 -0.01301 1.80822 A37 1.58119 -0.00136 0.00000 -0.01904 -0.01855 1.56264 A38 1.55594 -0.00054 0.00000 -0.00900 -0.00880 1.54714 A39 1.72331 0.00638 0.00000 0.08052 0.07986 1.80317 A40 2.11346 -0.00064 0.00000 -0.00146 -0.00171 2.11175 A41 2.11708 0.00048 0.00000 -0.00379 -0.00432 2.11276 A42 2.04020 -0.00059 0.00000 -0.00342 -0.00417 2.03604 D1 0.03929 0.00139 0.00000 0.02010 0.01991 0.05920 D2 3.04964 -0.00345 0.00000 -0.03755 -0.03770 3.01194 D3 -1.95447 0.00371 0.00000 0.03946 0.04001 -1.91446 D4 -3.13544 0.00041 0.00000 0.00190 0.00152 -3.13393 D5 -0.12510 -0.00443 0.00000 -0.05575 -0.05609 -0.18118 D6 1.15398 0.00273 0.00000 0.02125 0.02162 1.17560 D7 -0.04618 -0.00135 0.00000 -0.02118 -0.02121 -0.06739 D8 -3.01323 0.00396 0.00000 0.03937 0.03933 -2.97389 D9 1.96395 -0.00386 0.00000 -0.04680 -0.04740 1.91655 D10 1.51637 -0.00289 0.00000 -0.04404 -0.04346 1.47291 D11 3.12836 -0.00038 0.00000 -0.00311 -0.00298 3.12539 D12 0.16132 0.00493 0.00000 0.05744 0.05756 0.21888 D13 -1.14469 -0.00290 0.00000 -0.02873 -0.02917 -1.17386 D14 -1.59228 -0.00193 0.00000 -0.02597 -0.02522 -1.61750 D15 -2.09461 0.00236 0.00000 0.02284 0.02266 -2.07195 D16 1.22153 0.00767 0.00000 0.08339 0.08320 1.30473 D17 -0.08448 -0.00016 0.00000 -0.00278 -0.00354 -0.08802 D18 -0.53207 0.00081 0.00000 -0.00002 0.00041 -0.53165 D19 -3.13171 -0.00065 0.00000 -0.01053 -0.01081 3.14066 D20 -0.92315 -0.00220 0.00000 -0.02901 -0.02887 -0.95202 D21 1.10171 0.00367 0.00000 0.04028 0.03941 1.14112 D22 -2.16559 -0.00095 0.00000 -0.01472 -0.01544 -2.18103 D23 -0.58244 0.00139 0.00000 0.01146 0.01081 -0.57163 D24 -0.88986 -0.00158 0.00000 -0.01044 -0.01070 -0.90056 D25 -3.10684 -0.00023 0.00000 -0.00037 -0.00044 -3.10728 D26 -3.10725 -0.00032 0.00000 -0.00065 -0.00070 -3.10796 D27 0.95895 0.00103 0.00000 0.00941 0.00956 0.96851 D28 -3.13508 -0.00067 0.00000 -0.01017 -0.01046 3.13764 D29 -0.92984 -0.00214 0.00000 -0.02768 -0.02761 -0.95745 D30 0.89992 0.00259 0.00000 0.02267 0.02267 0.92259 D31 3.11280 0.00089 0.00000 0.01017 0.00996 3.12276 D32 3.11179 0.00092 0.00000 0.01052 0.01031 3.12209 D33 -0.95853 -0.00078 0.00000 -0.00198 -0.00239 -0.96092 D34 -1.96047 0.00395 0.00000 0.04077 0.04135 -1.91912 D35 0.03945 0.00139 0.00000 0.02005 0.01986 0.05931 D36 3.04869 -0.00348 0.00000 -0.03780 -0.03794 3.01075 D37 1.14853 0.00297 0.00000 0.02262 0.02302 1.17155 D38 -3.13473 0.00041 0.00000 0.00190 0.00153 -3.13320 D39 -0.12549 -0.00445 0.00000 -0.05594 -0.05627 -0.18176 D40 -0.08294 -0.00014 0.00000 -0.00293 -0.00366 -0.08661 D41 -0.53101 0.00085 0.00000 0.00018 0.00057 -0.53043 D42 -2.09072 0.00230 0.00000 0.02218 0.02199 -2.06873 D43 1.22498 0.00757 0.00000 0.08266 0.08246 1.30744 D44 1.96199 -0.00376 0.00000 -0.04623 -0.04681 1.91518 D45 1.51392 -0.00277 0.00000 -0.04313 -0.04257 1.47135 D46 -0.04579 -0.00132 0.00000 -0.02113 -0.02116 -0.06695 D47 -3.01328 0.00395 0.00000 0.03935 0.03932 -2.97396 D48 -1.14720 -0.00280 0.00000 -0.02822 -0.02863 -1.17583 D49 -1.59527 -0.00181 0.00000 -0.02511 -0.02439 -1.61966 D50 3.12820 -0.00036 0.00000 -0.00311 -0.00298 3.12523 D51 0.16072 0.00491 0.00000 0.05736 0.05750 0.21821 D52 -0.57995 0.00128 0.00000 0.01079 0.01015 -0.56980 D53 1.09297 0.00400 0.00000 0.04260 0.04172 1.13469 D54 -2.17541 -0.00064 0.00000 -0.01259 -0.01332 -2.18873 Item Value Threshold Converged? Maximum Force 0.011829 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.111142 0.001800 NO RMS Displacement 0.027140 0.001200 NO Predicted change in Energy=-1.344064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123314 1.254344 0.733036 2 1 0 0.262758 2.253436 1.106990 3 6 0 -1.158099 0.805977 0.494795 4 1 0 -2.006800 1.448995 0.623441 5 1 0 -1.332337 -0.123644 0.019266 6 6 0 1.238067 0.459955 0.570065 7 1 0 2.222357 0.846010 0.750430 8 1 0 1.177638 -0.473152 0.066292 9 6 0 -0.336061 -1.454936 1.921385 10 1 0 -0.460746 -2.456729 1.549365 11 6 0 -1.449059 -0.652981 2.055602 12 1 0 -2.432738 -1.027038 1.848420 13 1 0 -1.389801 0.293765 2.525615 14 6 0 0.943172 -1.015349 2.186887 15 1 0 1.785019 -1.672149 2.085703 16 1 0 1.112937 -0.097808 2.694154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.378336 2.118667 0.000000 4 H 2.141796 2.455980 1.072528 0.000000 5 H 2.127732 3.062349 1.058623 1.814696 0.000000 6 C 1.378509 2.110946 2.422191 3.392671 2.692758 7 H 2.138461 2.438855 3.390344 4.273814 3.756418 8 H 2.130818 3.058486 2.697304 3.761078 2.534629 9 C 2.993894 3.843676 2.796897 3.592887 2.526452 10 H 3.844422 4.785896 3.499095 4.301429 2.923039 11 C 2.803468 3.503918 2.156232 2.603932 2.107246 12 H 3.603081 4.310096 2.610929 2.795127 2.317932 13 H 2.534871 2.929805 2.107196 2.309439 2.541518 14 C 2.817332 3.509145 3.255110 4.149661 3.266751 15 H 3.627029 4.322659 4.163417 5.124221 4.047955 16 H 2.579468 2.961460 3.288101 4.051322 3.624232 6 7 8 9 10 6 C 0.000000 7 H 1.072565 0.000000 8 H 1.062133 1.816499 0.000000 9 C 2.823252 3.634692 2.587770 0.000000 10 H 3.514546 4.329598 2.969576 1.075888 0.000000 11 C 3.265899 4.174894 3.299883 1.378372 2.118146 12 H 4.161749 5.136516 4.064184 2.141139 2.454018 13 H 3.279860 4.062503 3.637055 2.129182 3.062911 14 C 2.208528 2.676635 2.201335 1.378465 2.110686 15 H 2.672486 2.883633 2.425804 2.138496 2.438582 16 H 2.199661 2.428922 2.655320 2.130391 3.058027 11 12 13 14 15 11 C 0.000000 12 H 1.072599 0.000000 13 H 1.058656 1.814065 0.000000 14 C 2.423080 3.392856 2.696531 0.000000 15 H 3.390998 4.273400 3.760029 1.072535 0.000000 16 H 2.698109 3.761722 2.538786 1.062083 1.816716 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 1.479191 -0.023241 -0.229699 2 1 0 2.133112 -0.027786 -1.084004 3 6 0 1.023154 -1.226025 0.265428 4 1 0 1.349598 -2.159608 -0.149510 5 1 0 0.475266 -1.272258 1.170062 6 6 0 1.088922 1.195205 0.283495 7 1 0 1.475218 2.112234 -0.116790 8 1 0 0.571841 1.260231 1.208982 9 6 0 -1.478993 0.023200 0.228987 10 1 0 -2.133765 0.042826 1.082465 11 6 0 -1.066856 -1.196228 -0.264011 12 1 0 -1.428820 -2.115984 0.152521 13 1 0 -0.520678 -1.266362 -1.168180 14 6 0 -1.045110 1.226668 -0.284410 15 1 0 -1.398737 2.157145 0.114955 16 1 0 -0.524874 1.272088 -1.209241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6687817 3.6775589 2.2995066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0604830036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.579899420 A.U. after 12 cycles Convg = 0.1722D-08 -V/T = 2.0011 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 0.005335023 0.005330212 -0.019451227 2 1 -0.001300067 -0.001455801 0.004373364 3 6 -0.000505629 -0.012425351 0.003281367 4 1 0.000089487 0.000419281 -0.000800552 5 1 -0.000002935 0.007315228 -0.027787071 6 6 -0.006356317 -0.011389673 0.003766530 7 1 0.000245510 -0.000451676 0.000882496 8 1 0.003261578 0.006341594 -0.020129062 9 6 0.002190119 -0.006577158 0.019898095 10 1 -0.000448513 0.001714233 -0.004466042 11 6 0.003864461 0.012035349 -0.003204710 12 1 -0.000081121 -0.000248845 0.000397170 13 1 -0.004228340 -0.006624401 0.027562309 14 6 -0.002107302 0.012593366 -0.004054285 15 1 0.000398244 0.000262038 -0.000635176 16 1 -0.000354200 -0.006838396 0.020366794 ------------------------------------------------------------------- Cartesian Forces: Max 0.027787071 RMS 0.009345248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010237845 RMS 0.003113342 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 --- -0.03355 0.00318 0.00366 0.00880 0.01253 Eigenvalues --- 0.01269 0.01440 0.01494 0.01770 0.01926 Eigenvalues --- 0.01961 0.02039 0.02178 0.02344 0.02796 Eigenvalues --- 0.02857 0.02966 0.04949 0.05011 0.05684 Eigenvalues --- 0.07116 0.08149 0.09397 0.09769 0.10657 Eigenvalues --- 0.11705 0.12321 0.12607 0.27196 0.29923 Eigenvalues --- 0.31703 0.32571 0.34892 0.38487 0.39004 Eigenvalues --- 0.40220 0.40297 0.40309 0.40340 0.42026 Eigenvalues --- 0.43337 0.49865 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A30 A39 1 0.40521 -0.38165 0.18907 -0.18884 0.18859 A12 D12 D51 D53 D47 1 -0.18848 0.14988 0.14702 -0.14060 0.13914 RFO step: Lambda0=1.852814885D-06 Lambda=-2.99674487D-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)= 0.02727874 RMS(Int)= 0.00081473 Iteration 2 RMS(Cart)= 0.00058686 RMS(Int)= 0.00043888 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00043888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00023 -0.00023 2.03285 R2 2.60468 -0.00009 0.00000 0.00069 0.00008 2.60476 R3 2.60501 -0.00227 0.00000 0.00076 0.00080 2.60580 R4 4.79021 0.00592 0.00000 0.05822 0.05824 4.84846 R5 2.02678 0.00008 0.00000 0.00045 0.00045 2.02724 R6 2.00051 -0.00074 0.00000 0.00064 0.00105 2.00156 R7 4.07469 -0.00253 0.00000 -0.05652 -0.05707 4.01761 R8 3.98202 0.01024 0.00000 0.09968 0.09986 4.08189 R9 4.77430 0.00636 0.00000 0.06172 0.06173 4.83604 R10 3.98212 0.01013 0.00000 0.09909 0.09927 4.08139 R11 2.02685 0.00021 0.00000 0.00055 0.00055 2.02741 R12 2.00714 -0.00094 0.00000 0.00109 0.00158 2.00872 R13 4.17351 -0.00316 0.00000 -0.07151 -0.07176 4.10176 R14 4.15676 0.00999 0.00000 0.09057 0.09066 4.24742 R15 4.15992 0.00985 0.00000 0.08958 0.08969 4.24961 R16 2.03313 0.00000 0.00000 -0.00023 -0.00023 2.03291 R17 2.60475 -0.00008 0.00000 0.00065 0.00005 2.60479 R18 2.60492 -0.00234 0.00000 0.00075 0.00079 2.60571 R19 2.02692 0.00008 0.00000 0.00044 0.00044 2.02736 R20 2.00057 -0.00070 0.00000 0.00066 0.00105 2.00162 R21 2.02680 0.00021 0.00000 0.00057 0.00057 2.02736 R22 2.00705 -0.00100 0.00000 0.00109 0.00160 2.00865 A1 2.07449 0.00061 0.00000 0.00356 0.00360 2.07809 A2 2.06171 0.00030 0.00000 0.00306 0.00294 2.06465 A3 1.75531 -0.00278 0.00000 -0.03778 -0.03747 1.71784 A4 2.14588 -0.00096 0.00000 -0.00769 -0.00788 2.13800 A5 1.92617 -0.00014 0.00000 0.00017 -0.00032 1.92585 A6 2.11754 -0.00021 0.00000 -0.00165 -0.00184 2.11569 A7 2.11334 -0.00015 0.00000 -0.00355 -0.00476 2.10857 A8 1.79306 -0.00122 0.00000 -0.01023 -0.01050 1.78256 A9 2.03769 -0.00037 0.00000 -0.00468 -0.00495 2.03273 A10 1.78448 -0.00083 0.00000 -0.00818 -0.00873 1.77575 A11 1.51389 -0.00060 0.00000 -0.00809 -0.00775 1.50614 A12 1.77354 0.00586 0.00000 0.07499 0.07466 1.84820 A13 1.63047 -0.00540 0.00000 -0.06839 -0.06814 1.56232 A14 2.11158 -0.00056 0.00000 -0.00181 -0.00203 2.10956 A15 2.11335 0.00008 0.00000 -0.00609 -0.00675 2.10660 A16 1.76239 -0.00064 0.00000 -0.00749 -0.00788 1.75451 A17 1.55676 -0.00090 0.00000 -0.01437 -0.01387 1.54289 A18 2.03553 -0.00050 0.00000 -0.00438 -0.00519 2.03034 A19 1.81302 -0.00121 0.00000 -0.01360 -0.01389 1.79913 A20 1.55188 -0.00077 0.00000 -0.00919 -0.00899 1.54289 A21 1.80494 0.00600 0.00000 0.07840 0.07780 1.88273 A22 1.75648 -0.00286 0.00000 -0.03835 -0.03801 1.71847 A23 1.92082 0.00011 0.00000 0.00175 0.00126 1.92208 A24 2.07355 0.00060 0.00000 0.00358 0.00363 2.07717 A25 2.06131 0.00027 0.00000 0.00314 0.00303 2.06434 A26 2.14725 -0.00092 0.00000 -0.00777 -0.00799 2.13926 A27 1.78669 -0.00097 0.00000 -0.00858 -0.00882 1.77788 A28 1.79251 -0.00112 0.00000 -0.01024 -0.01083 1.78168 A29 1.52252 -0.00090 0.00000 -0.01049 -0.01013 1.51239 A30 1.77347 0.00590 0.00000 0.07532 0.07500 1.84847 A31 2.11627 -0.00024 0.00000 -0.00160 -0.00178 2.11449 A32 2.11571 -0.00010 0.00000 -0.00368 -0.00495 2.11076 A33 2.03640 -0.00039 0.00000 -0.00466 -0.00490 2.03150 A34 1.62917 -0.00545 0.00000 -0.06830 -0.06810 1.56107 A35 1.76801 -0.00095 0.00000 -0.00924 -0.00966 1.75835 A36 1.80822 -0.00098 0.00000 -0.01219 -0.01246 1.79576 A37 1.56264 -0.00124 0.00000 -0.01634 -0.01580 1.54684 A38 1.54714 -0.00053 0.00000 -0.00764 -0.00748 1.53967 A39 1.80317 0.00609 0.00000 0.07888 0.07828 1.88145 A40 2.11175 -0.00055 0.00000 -0.00186 -0.00209 2.10966 A41 2.11276 0.00010 0.00000 -0.00600 -0.00663 2.10613 A42 2.03604 -0.00053 0.00000 -0.00439 -0.00522 2.03082 D1 0.05920 0.00152 0.00000 0.02493 0.02473 0.08394 D2 3.01194 -0.00318 0.00000 -0.03877 -0.03888 2.97307 D3 -1.91446 0.00360 0.00000 0.04394 0.04457 -1.86989 D4 -3.13393 0.00021 0.00000 0.00018 -0.00020 -3.13413 D5 -0.18118 -0.00448 0.00000 -0.06352 -0.06381 -0.24500 D6 1.17560 0.00229 0.00000 0.01920 0.01964 1.19523 D7 -0.06739 -0.00154 0.00000 -0.02612 -0.02613 -0.09352 D8 -2.97389 0.00355 0.00000 0.03703 0.03700 -2.93689 D9 1.91655 -0.00381 0.00000 -0.04965 -0.05024 1.86631 D10 1.47291 -0.00296 0.00000 -0.04542 -0.04485 1.42806 D11 3.12539 -0.00025 0.00000 -0.00156 -0.00140 3.12399 D12 0.21888 0.00484 0.00000 0.06159 0.06173 0.28061 D13 -1.17386 -0.00252 0.00000 -0.02509 -0.02551 -1.19938 D14 -1.61750 -0.00167 0.00000 -0.02086 -0.02012 -1.63762 D15 -2.07195 0.00201 0.00000 0.02124 0.02101 -2.05094 D16 1.30473 0.00711 0.00000 0.08440 0.08414 1.38887 D17 -0.08802 -0.00025 0.00000 -0.00229 -0.00310 -0.09112 D18 -0.53165 0.00060 0.00000 0.00194 0.00229 -0.52936 D19 3.14066 -0.00080 0.00000 -0.01253 -0.01291 3.12775 D20 -0.95202 -0.00216 0.00000 -0.03110 -0.03099 -0.98301 D21 1.14112 0.00329 0.00000 0.04245 0.04149 1.18262 D22 -2.18103 -0.00118 0.00000 -0.01814 -0.01889 -2.19993 D23 -0.57163 0.00105 0.00000 0.00998 0.00927 -0.56236 D24 -0.90056 -0.00144 0.00000 -0.01145 -0.01187 -0.91243 D25 -3.10728 -0.00025 0.00000 -0.00138 -0.00150 -3.10878 D26 -3.10796 -0.00031 0.00000 -0.00153 -0.00163 -3.10959 D27 0.96851 0.00087 0.00000 0.00854 0.00874 0.97725 D28 3.13764 -0.00080 0.00000 -0.01203 -0.01242 3.12522 D29 -0.95745 -0.00210 0.00000 -0.02978 -0.02973 -0.98718 D30 0.92259 0.00226 0.00000 0.02074 0.02073 0.94332 D31 3.12276 0.00081 0.00000 0.00940 0.00917 3.13193 D32 3.12209 0.00084 0.00000 0.00968 0.00944 3.13154 D33 -0.96092 -0.00061 0.00000 -0.00166 -0.00212 -0.96304 D34 -1.91912 0.00378 0.00000 0.04511 0.04577 -1.87336 D35 0.05931 0.00151 0.00000 0.02480 0.02460 0.08391 D36 3.01075 -0.00320 0.00000 -0.03895 -0.03905 2.97170 D37 1.17155 0.00248 0.00000 0.02034 0.02081 1.19236 D38 -3.13320 0.00021 0.00000 0.00002 -0.00036 -3.13356 D39 -0.18176 -0.00451 0.00000 -0.06372 -0.06401 -0.24577 D40 -0.08661 -0.00025 0.00000 -0.00251 -0.00331 -0.08991 D41 -0.53043 0.00061 0.00000 0.00192 0.00225 -0.52819 D42 -2.06873 0.00196 0.00000 0.02061 0.02037 -2.04836 D43 1.30744 0.00703 0.00000 0.08372 0.08346 1.39090 D44 1.91518 -0.00373 0.00000 -0.04922 -0.04979 1.86538 D45 1.47135 -0.00287 0.00000 -0.04479 -0.04424 1.42711 D46 -0.06695 -0.00152 0.00000 -0.02610 -0.02611 -0.09306 D47 -2.97396 0.00355 0.00000 0.03701 0.03698 -2.93698 D48 -1.17583 -0.00244 0.00000 -0.02463 -0.02503 -1.20086 D49 -1.61966 -0.00158 0.00000 -0.02019 -0.01947 -1.63913 D50 3.12523 -0.00024 0.00000 -0.00150 -0.00135 3.12388 D51 0.21821 0.00483 0.00000 0.06160 0.06175 0.27996 D52 -0.56980 0.00097 0.00000 0.00943 0.00873 -0.56107 D53 1.13469 0.00356 0.00000 0.04450 0.04351 1.17821 D54 -2.18873 -0.00093 0.00000 -0.01614 -0.01691 -2.20564 Item Value Threshold Converged? Maximum Force 0.010238 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.108810 0.001800 NO RMS Displacement 0.027352 0.001200 NO Predicted change in Energy=-1.235304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120501 1.231348 0.736016 2 1 0 0.260642 2.219859 1.136537 3 6 0 -1.159938 0.782594 0.493068 4 1 0 -2.008642 1.425643 0.623534 5 1 0 -1.327454 -0.118199 -0.038314 6 6 0 1.230472 0.430458 0.568708 7 1 0 2.216753 0.811734 0.750094 8 1 0 1.169194 -0.472291 0.010863 9 6 0 -0.330678 -1.432326 1.918368 10 1 0 -0.449604 -2.424390 1.519694 11 6 0 -1.442715 -0.629721 2.056847 12 1 0 -2.426307 -1.003193 1.846997 13 1 0 -1.389815 0.287979 2.583114 14 6 0 0.945502 -0.985633 2.188828 15 1 0 1.790506 -1.638789 2.087190 16 1 0 1.101204 -0.096377 2.749901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075737 0.000000 3 C 1.378379 2.120809 0.000000 4 H 2.140947 2.458374 1.072768 0.000000 5 H 2.125427 3.060857 1.059178 1.812597 0.000000 6 C 1.378931 2.113044 2.417391 3.388991 2.685607 7 H 2.137883 2.441009 3.386584 4.271635 3.748035 8 H 2.127907 3.056187 2.689259 3.751821 2.522113 9 C 2.949014 3.781452 2.761345 3.558110 2.559120 10 H 3.782009 4.713842 3.441407 4.249289 2.918309 11 C 2.766193 3.445070 2.126030 2.568888 2.159778 12 H 3.565626 4.255880 2.574072 2.751463 2.354801 13 H 2.565692 2.923826 2.160041 2.348868 2.653442 14 C 2.776022 3.442605 3.230342 4.122059 3.298323 15 H 3.585007 4.258332 4.136356 5.095739 4.068370 16 H 2.603914 2.945240 3.313404 4.063142 3.697702 6 7 8 9 10 6 C 0.000000 7 H 1.072857 0.000000 8 H 1.062968 1.814541 0.000000 9 C 2.780061 3.590275 2.609571 0.000000 10 H 3.446330 4.263125 2.950893 1.075767 0.000000 11 C 3.237973 4.144527 3.321582 1.378396 2.120292 12 H 4.130546 5.104425 4.071962 2.140305 2.456478 13 H 3.308178 4.079414 3.707157 2.126760 3.061340 14 C 2.170556 2.629936 2.248798 1.378884 2.112838 15 H 2.627016 2.823929 2.461276 2.137884 2.440760 16 H 2.247637 2.463401 2.765549 2.127556 3.055823 11 12 13 14 15 11 C 0.000000 12 H 1.072833 0.000000 13 H 1.059211 1.811990 0.000000 14 C 2.418196 3.389137 2.689100 0.000000 15 H 3.387160 4.271204 3.751375 1.072834 0.000000 16 H 2.690037 3.752450 2.526009 1.062931 1.814761 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 1.454495 -0.019118 -0.242458 2 1 0 2.072015 -0.018094 -1.123298 3 6 0 1.011160 -1.222347 0.263134 4 1 0 1.332145 -2.154931 -0.158870 5 1 0 0.532723 -1.271039 1.206842 6 6 0 1.065892 1.194328 0.284788 7 1 0 1.439811 2.115163 -0.119277 8 1 0 0.617410 1.249333 1.246941 9 6 0 -1.454196 0.021273 0.241864 10 1 0 -2.072222 0.041826 1.122146 11 6 0 -1.048799 -1.195958 -0.262100 12 1 0 -1.400349 -2.116842 0.161405 13 1 0 -0.572156 -1.263221 -1.205613 14 6 0 -1.028242 1.222039 -0.285435 15 1 0 -1.373852 2.154061 0.118127 16 1 0 -0.577386 1.262441 -1.247162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6545108 3.7714175 2.3473005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9432451676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.592021006 A.U. after 12 cycles Convg = 0.1473D-08 -V/T = 2.0012 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 0.004913730 0.006948055 -0.019244863 2 1 -0.001390468 -0.001675636 0.004597803 3 6 -0.001166381 -0.012628342 0.005035062 4 1 0.000105354 0.000569921 -0.000949876 5 1 -0.000134042 0.006342716 -0.024312641 6 6 -0.005285329 -0.011834448 0.005407715 7 1 0.000259308 -0.000307780 0.000575737 8 1 0.003050529 0.005298240 -0.016997915 9 6 0.001244117 -0.007995076 0.019630940 10 1 -0.000438630 0.001950253 -0.004694115 11 6 0.003330181 0.012382317 -0.004976768 12 1 -0.000127906 -0.000425541 0.000639562 13 1 -0.003810084 -0.005711558 0.024086015 14 6 -0.000894955 0.012734122 -0.005624367 15 1 0.000354515 0.000145016 -0.000381775 16 1 -0.000009938 -0.005792258 0.017209486 ------------------------------------------------------------------- Cartesian Forces: Max 0.024312641 RMS 0.008696278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008571055 RMS 0.002709033 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 --- -0.03340 0.00317 0.00663 0.00876 0.01253 Eigenvalues --- 0.01265 0.01433 0.01498 0.01763 0.01956 Eigenvalues --- 0.01995 0.02033 0.02184 0.02391 0.02778 Eigenvalues --- 0.02846 0.02941 0.04909 0.04986 0.05637 Eigenvalues --- 0.07063 0.08035 0.09370 0.09728 0.10623 Eigenvalues --- 0.11620 0.12270 0.12490 0.27130 0.29364 Eigenvalues --- 0.31241 0.31963 0.34497 0.38475 0.39003 Eigenvalues --- 0.40218 0.40291 0.40306 0.40338 0.41922 Eigenvalues --- 0.43286 0.49919 Eigenvectors required to have negative eigenvalues: R7 R13 A30 A12 A21 1 0.40809 -0.38247 -0.18782 -0.18738 0.18478 A39 D12 D51 D53 D47 1 0.18428 0.14801 0.14518 -0.13955 0.13828 RFO step: Lambda0=5.360333116D-06 Lambda=-2.47126568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02684626 RMS(Int)= 0.00084661 Iteration 2 RMS(Cart)= 0.00060607 RMS(Int)= 0.00046157 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00046157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00001 0.00000 -0.00040 -0.00040 2.03245 R2 2.60476 0.00057 0.00000 0.00111 0.00046 2.60522 R3 2.60580 -0.00088 0.00000 0.00312 0.00313 2.60893 R4 4.84846 0.00534 0.00000 0.06532 0.06540 4.91385 R5 2.02724 0.00014 0.00000 0.00076 0.00076 2.02800 R6 2.00156 0.00003 0.00000 0.00312 0.00356 2.00512 R7 4.01761 -0.00284 0.00000 -0.05686 -0.05730 3.96031 R8 4.08189 0.00857 0.00000 0.09970 0.09979 4.18168 R9 4.83604 0.00569 0.00000 0.06848 0.06855 4.90458 R10 4.08139 0.00849 0.00000 0.09927 0.09936 4.18074 R11 2.02741 0.00023 0.00000 0.00079 0.00079 2.02819 R12 2.00872 -0.00026 0.00000 0.00320 0.00367 2.01239 R13 4.10176 -0.00338 0.00000 -0.07835 -0.07842 4.02334 R14 4.24742 0.00810 0.00000 0.08407 0.08408 4.33149 R15 4.24961 0.00800 0.00000 0.08332 0.08335 4.33296 R16 2.03291 -0.00001 0.00000 -0.00041 -0.00041 2.03250 R17 2.60479 0.00057 0.00000 0.00108 0.00044 2.60523 R18 2.60571 -0.00092 0.00000 0.00310 0.00312 2.60883 R19 2.02736 0.00014 0.00000 0.00074 0.00074 2.02810 R20 2.00162 0.00006 0.00000 0.00313 0.00356 2.00518 R21 2.02736 0.00023 0.00000 0.00080 0.00080 2.02816 R22 2.00865 -0.00030 0.00000 0.00320 0.00369 2.01233 A1 2.07809 0.00051 0.00000 0.00331 0.00326 2.08134 A2 2.06465 0.00034 0.00000 0.00347 0.00318 2.06783 A3 1.71784 -0.00256 0.00000 -0.03901 -0.03867 1.67917 A4 2.13800 -0.00096 0.00000 -0.00904 -0.00925 2.12875 A5 1.92585 -0.00022 0.00000 -0.00478 -0.00530 1.92054 A6 2.11569 -0.00030 0.00000 -0.00291 -0.00318 2.11252 A7 2.10857 -0.00029 0.00000 -0.00546 -0.00676 2.10182 A8 1.78256 -0.00091 0.00000 -0.00790 -0.00815 1.77442 A9 2.03273 -0.00032 0.00000 -0.00598 -0.00642 2.02632 A10 1.77575 -0.00073 0.00000 -0.00714 -0.00769 1.76806 A11 1.50614 -0.00048 0.00000 -0.00574 -0.00545 1.50070 A12 1.84820 0.00529 0.00000 0.07404 0.07375 1.92195 A13 1.56232 -0.00473 0.00000 -0.06795 -0.06771 1.49462 A14 2.10956 -0.00052 0.00000 -0.00292 -0.00316 2.10640 A15 2.10660 -0.00009 0.00000 -0.00786 -0.00869 2.09791 A16 1.75451 -0.00048 0.00000 -0.00419 -0.00456 1.74995 A17 1.54289 -0.00068 0.00000 -0.00961 -0.00900 1.53389 A18 2.03034 -0.00053 0.00000 -0.00614 -0.00707 2.02327 A19 1.79913 -0.00104 0.00000 -0.01363 -0.01393 1.78520 A20 1.54289 -0.00066 0.00000 -0.00885 -0.00874 1.53416 A21 1.88273 0.00527 0.00000 0.07767 0.07711 1.95984 A22 1.71847 -0.00261 0.00000 -0.03942 -0.03905 1.67943 A23 1.92208 -0.00004 0.00000 -0.00343 -0.00395 1.91813 A24 2.07717 0.00051 0.00000 0.00340 0.00335 2.08052 A25 2.06434 0.00032 0.00000 0.00356 0.00330 2.06764 A26 2.13926 -0.00094 0.00000 -0.00920 -0.00944 2.12982 A27 1.77788 -0.00072 0.00000 -0.00648 -0.00670 1.77118 A28 1.78168 -0.00095 0.00000 -0.00894 -0.00952 1.77216 A29 1.51239 -0.00072 0.00000 -0.00779 -0.00749 1.50490 A30 1.84847 0.00532 0.00000 0.07431 0.07403 1.92250 A31 2.11449 -0.00032 0.00000 -0.00277 -0.00303 2.11146 A32 2.11076 -0.00028 0.00000 -0.00582 -0.00716 2.10360 A33 2.03150 -0.00033 0.00000 -0.00583 -0.00623 2.02527 A34 1.56107 -0.00476 0.00000 -0.06782 -0.06762 1.49345 A35 1.75835 -0.00070 0.00000 -0.00562 -0.00600 1.75235 A36 1.79576 -0.00087 0.00000 -0.01241 -0.01269 1.78307 A37 1.54684 -0.00091 0.00000 -0.01116 -0.01053 1.53631 A38 1.53967 -0.00049 0.00000 -0.00758 -0.00750 1.53217 A39 1.88145 0.00534 0.00000 0.07805 0.07749 1.95894 A40 2.10966 -0.00052 0.00000 -0.00298 -0.00322 2.10644 A41 2.10613 -0.00007 0.00000 -0.00773 -0.00855 2.09758 A42 2.03082 -0.00055 0.00000 -0.00619 -0.00713 2.02369 D1 0.08394 0.00167 0.00000 0.03220 0.03201 0.11595 D2 2.97307 -0.00273 0.00000 -0.03669 -0.03673 2.93633 D3 -1.86989 0.00340 0.00000 0.04845 0.04911 -1.82078 D4 -3.13413 0.00003 0.00000 -0.00290 -0.00325 -3.13738 D5 -0.24500 -0.00437 0.00000 -0.07178 -0.07200 -0.31699 D6 1.19523 0.00176 0.00000 0.01336 0.01385 1.20908 D7 -0.09352 -0.00167 0.00000 -0.03288 -0.03287 -0.12639 D8 -2.93689 0.00295 0.00000 0.03524 0.03522 -2.90167 D9 1.86631 -0.00354 0.00000 -0.05421 -0.05479 1.81151 D10 1.42806 -0.00282 0.00000 -0.04880 -0.04823 1.37982 D11 3.12399 -0.00006 0.00000 0.00196 0.00212 3.12611 D12 0.28061 0.00457 0.00000 0.07007 0.07021 0.35082 D13 -1.19938 -0.00193 0.00000 -0.01937 -0.01980 -1.21918 D14 -1.63762 -0.00120 0.00000 -0.01396 -0.01324 -1.65087 D15 -2.05094 0.00159 0.00000 0.01895 0.01868 -2.03226 D16 1.38887 0.00621 0.00000 0.08706 0.08677 1.47564 D17 -0.09112 -0.00028 0.00000 -0.00238 -0.00325 -0.09436 D18 -0.52936 0.00044 0.00000 0.00302 0.00331 -0.52605 D19 3.12775 -0.00088 0.00000 -0.01205 -0.01254 3.11522 D20 -0.98301 -0.00199 0.00000 -0.03164 -0.03152 -1.01453 D21 1.18262 0.00288 0.00000 0.04384 0.04286 1.22547 D22 -2.19993 -0.00132 0.00000 -0.02147 -0.02217 -2.22210 D23 -0.56236 0.00075 0.00000 0.00831 0.00760 -0.55476 D24 -0.91243 -0.00134 0.00000 -0.01101 -0.01160 -0.92403 D25 -3.10878 -0.00030 0.00000 -0.00156 -0.00172 -3.11050 D26 -3.10959 -0.00033 0.00000 -0.00157 -0.00172 -3.11131 D27 0.97725 0.00071 0.00000 0.00788 0.00815 0.98541 D28 3.12522 -0.00086 0.00000 -0.01149 -0.01198 3.11324 D29 -0.98718 -0.00193 0.00000 -0.03039 -0.03031 -1.01749 D30 0.94332 0.00186 0.00000 0.01854 0.01861 0.96192 D31 3.13193 0.00066 0.00000 0.00802 0.00779 3.13972 D32 3.13154 0.00068 0.00000 0.00823 0.00799 3.13953 D33 -0.96304 -0.00052 0.00000 -0.00229 -0.00283 -0.96587 D34 -1.87336 0.00354 0.00000 0.04945 0.05014 -1.82322 D35 0.08391 0.00166 0.00000 0.03209 0.03190 0.11582 D36 2.97170 -0.00275 0.00000 -0.03679 -0.03682 2.93488 D37 1.19236 0.00191 0.00000 0.01434 0.01486 1.20721 D38 -3.13356 0.00003 0.00000 -0.00303 -0.00337 -3.13694 D39 -0.24577 -0.00438 0.00000 -0.07190 -0.07210 -0.31787 D40 -0.08991 -0.00028 0.00000 -0.00265 -0.00350 -0.09342 D41 -0.52819 0.00044 0.00000 0.00287 0.00313 -0.52505 D42 -2.04836 0.00154 0.00000 0.01824 0.01797 -2.03039 D43 1.39090 0.00615 0.00000 0.08640 0.08611 1.47701 D44 1.86538 -0.00348 0.00000 -0.05384 -0.05441 1.81098 D45 1.42711 -0.00275 0.00000 -0.04832 -0.04777 1.37935 D46 -0.09306 -0.00166 0.00000 -0.03294 -0.03293 -0.12600 D47 -2.93698 0.00295 0.00000 0.03521 0.03521 -2.90177 D48 -1.20086 -0.00187 0.00000 -0.01897 -0.01938 -1.22024 D49 -1.63913 -0.00114 0.00000 -0.01345 -0.01275 -1.65188 D50 3.12388 -0.00005 0.00000 0.00193 0.00209 3.12597 D51 0.27996 0.00457 0.00000 0.07008 0.07023 0.35019 D52 -0.56107 0.00069 0.00000 0.00787 0.00716 -0.55391 D53 1.17821 0.00308 0.00000 0.04557 0.04455 1.22276 D54 -2.20564 -0.00113 0.00000 -0.01974 -0.02047 -2.22611 Item Value Threshold Converged? Maximum Force 0.008571 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.107384 0.001800 NO RMS Displacement 0.026900 0.001200 NO Predicted change in Energy=-1.079956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117624 1.210083 0.736080 2 1 0 0.257471 2.186473 1.164868 3 6 0 -1.161835 0.758686 0.491477 4 1 0 -2.010279 1.402666 0.622356 5 1 0 -1.321892 -0.110864 -0.095139 6 6 0 1.222959 0.399867 0.569321 7 1 0 2.211061 0.776891 0.752146 8 1 0 1.162259 -0.469899 -0.042115 9 6 0 -0.326292 -1.411343 1.918217 10 1 0 -0.439706 -2.391963 1.491209 11 6 0 -1.436483 -0.606021 2.058044 12 1 0 -2.420152 -0.979806 1.847124 13 1 0 -1.389737 0.280085 2.639897 14 6 0 0.948178 -0.954776 2.188684 15 1 0 1.796121 -1.604677 2.086199 16 1 0 1.090325 -0.096705 2.803079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075525 0.000000 3 C 1.378624 2.122843 0.000000 4 H 2.139624 2.459952 1.073171 0.000000 5 H 2.123212 3.059373 1.061062 1.810924 0.000000 6 C 1.380589 2.116319 2.412894 3.385594 2.679295 7 H 2.137847 2.444130 3.383003 4.269443 3.740021 8 H 2.125838 3.054793 2.682454 3.743396 2.510522 9 C 2.909705 3.721908 2.728140 3.526147 2.595394 10 H 3.722306 4.642696 3.383419 4.197714 2.915161 11 C 2.731496 3.386041 2.095708 2.534811 2.212354 12 H 3.531336 4.202435 2.538404 2.710023 2.394499 13 H 2.600298 2.919473 2.212850 2.390759 2.763669 14 C 2.736145 3.375311 3.204469 4.094311 3.328852 15 H 3.544439 4.193938 4.108301 5.067113 4.087997 16 H 2.631792 2.930919 3.338776 4.076446 3.770764 6 7 8 9 10 6 C 0.000000 7 H 1.073274 0.000000 8 H 1.064909 1.812546 0.000000 9 C 2.738646 3.547710 2.635338 0.000000 10 H 3.377669 4.196953 2.934570 1.075553 0.000000 11 C 3.209477 4.113683 3.344048 1.378629 2.122370 12 H 4.099822 5.072780 4.082021 2.139048 2.458257 13 H 3.335838 4.095871 3.777347 2.124304 3.059719 14 C 2.129061 2.580152 2.292902 1.380536 2.116176 15 H 2.578300 2.761112 2.493837 2.137811 2.443922 16 H 2.292128 2.495104 2.870466 2.125572 3.054539 11 12 13 14 15 11 C 0.000000 12 H 1.073223 0.000000 13 H 1.061095 1.810406 0.000000 14 C 2.413567 3.385696 2.682223 0.000000 15 H 3.383465 4.269026 3.742807 1.073258 0.000000 16 H 2.683140 3.743951 2.513824 1.064882 1.812745 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 1.432453 -0.015264 -0.254943 2 1 0 2.009337 -0.009381 -1.162647 3 6 0 0.999382 -1.218439 0.260248 4 1 0 1.315921 -2.149960 -0.168433 5 1 0 0.594504 -1.268994 1.239724 6 6 0 1.041370 1.193969 0.284348 7 1 0 1.402347 2.118382 -0.124398 8 1 0 0.665925 1.240192 1.279805 9 6 0 -1.432108 0.018724 0.254485 10 1 0 -2.009244 0.039667 1.161838 11 6 0 -1.030714 -1.195881 -0.259553 12 1 0 -1.372642 -2.117844 0.170419 13 1 0 -0.627636 -1.259924 -1.239017 14 6 0 -1.010082 1.217466 -0.284766 15 1 0 -1.347399 2.150852 0.123756 16 1 0 -0.632916 1.253560 -1.279962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6416445 3.8651236 2.3943484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7990373453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.602540281 A.U. after 12 cycles Convg = 0.1335D-08 -V/T = 2.0012 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 0.004506475 0.008075156 -0.018260719 2 1 -0.001381651 -0.001790363 0.004546075 3 6 -0.001437618 -0.011423206 0.005379410 4 1 0.000138062 0.000673615 -0.000997711 5 1 -0.000317662 0.005362560 -0.019711410 6 6 -0.004289123 -0.011222774 0.006440286 7 1 0.000239806 -0.000036511 0.000220167 8 1 0.002778107 0.004251765 -0.013127011 9 6 0.000521053 -0.008948886 0.018586432 10 1 -0.000389029 0.002059590 -0.004639520 11 6 0.002649546 0.011288506 -0.005329505 12 1 -0.000138366 -0.000564129 0.000774511 13 1 -0.003353516 -0.004780875 0.019487750 14 6 -0.000105802 0.011880110 -0.006603661 15 1 0.000238261 -0.000082564 -0.000082631 16 1 0.000341457 -0.004741995 0.013317537 ------------------------------------------------------------------- Cartesian Forces: Max 0.019711410 RMS 0.007669391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006763613 RMS 0.002198054 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 --- -0.03322 0.00316 0.00871 0.00921 0.01255 Eigenvalues --- 0.01262 0.01424 0.01507 0.01753 0.01949 Eigenvalues --- 0.02024 0.02067 0.02209 0.02511 0.02754 Eigenvalues --- 0.02832 0.02918 0.04852 0.04958 0.05580 Eigenvalues --- 0.06988 0.07889 0.09334 0.09665 0.10573 Eigenvalues --- 0.11503 0.12211 0.12337 0.27037 0.28694 Eigenvalues --- 0.30667 0.31280 0.33998 0.38460 0.39002 Eigenvalues --- 0.40216 0.40284 0.40303 0.40336 0.41802 Eigenvalues --- 0.43234 0.49980 Eigenvectors required to have negative eigenvalues: R7 R13 A30 A12 A21 1 0.40773 -0.38568 -0.18449 -0.18397 0.18337 A39 D12 D51 D47 D8 1 0.18286 0.14794 0.14512 0.13856 0.13816 RFO step: Lambda0=3.269328225D-09 Lambda=-1.81777177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.02527257 RMS(Int)= 0.00087248 Iteration 2 RMS(Cart)= 0.00062506 RMS(Int)= 0.00049420 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00049420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 0.00001 0.00000 -0.00051 -0.00051 2.03194 R2 2.60522 0.00101 0.00000 0.00299 0.00231 2.60753 R3 2.60893 0.00017 0.00000 0.00405 0.00403 2.61297 R4 4.91385 0.00472 0.00000 0.07806 0.07822 4.99207 R5 2.02800 0.00017 0.00000 0.00106 0.00106 2.02906 R6 2.00512 0.00047 0.00000 0.00533 0.00584 2.01096 R7 3.96031 -0.00240 0.00000 -0.05605 -0.05635 3.90397 R8 4.18168 0.00676 0.00000 0.10229 0.10225 4.28394 R9 4.90458 0.00497 0.00000 0.08095 0.08110 4.98568 R10 4.18074 0.00672 0.00000 0.10205 0.10201 4.28276 R11 2.02819 0.00025 0.00000 0.00118 0.00118 2.02937 R12 2.01239 0.00015 0.00000 0.00469 0.00508 2.01747 R13 4.02334 -0.00308 0.00000 -0.07652 -0.07640 3.94694 R14 4.33149 0.00600 0.00000 0.07468 0.07461 4.40610 R15 4.33296 0.00594 0.00000 0.07414 0.07408 4.40704 R16 2.03250 0.00001 0.00000 -0.00052 -0.00052 2.03198 R17 2.60523 0.00101 0.00000 0.00296 0.00228 2.60752 R18 2.60883 0.00015 0.00000 0.00404 0.00402 2.61286 R19 2.02810 0.00017 0.00000 0.00103 0.00103 2.02913 R20 2.00518 0.00049 0.00000 0.00533 0.00583 2.01100 R21 2.02816 0.00025 0.00000 0.00119 0.00119 2.02936 R22 2.01233 0.00013 0.00000 0.00468 0.00509 2.01742 A1 2.08134 0.00036 0.00000 0.00169 0.00144 2.08278 A2 2.06783 0.00037 0.00000 0.00347 0.00292 2.07075 A3 1.67917 -0.00215 0.00000 -0.04219 -0.04181 1.63737 A4 2.12875 -0.00091 0.00000 -0.00989 -0.01020 2.11855 A5 1.92054 -0.00039 0.00000 -0.01081 -0.01137 1.90917 A6 2.11252 -0.00041 0.00000 -0.00568 -0.00607 2.10645 A7 2.10182 -0.00031 0.00000 -0.00688 -0.00840 2.09342 A8 1.77442 -0.00057 0.00000 -0.00406 -0.00427 1.77015 A9 2.02632 -0.00028 0.00000 -0.00797 -0.00860 2.01772 A10 1.76806 -0.00054 0.00000 -0.00594 -0.00649 1.76158 A11 1.50070 -0.00031 0.00000 -0.00314 -0.00290 1.49780 A12 1.92195 0.00423 0.00000 0.07385 0.07357 1.99552 A13 1.49462 -0.00369 0.00000 -0.06763 -0.06739 1.42723 A14 2.10640 -0.00052 0.00000 -0.00457 -0.00480 2.10160 A15 2.09791 -0.00013 0.00000 -0.00940 -0.01046 2.08745 A16 1.74995 -0.00020 0.00000 0.00122 0.00099 1.75094 A17 1.53389 -0.00027 0.00000 -0.00049 0.00017 1.53406 A18 2.02327 -0.00056 0.00000 -0.00845 -0.00951 2.01376 A19 1.78520 -0.00076 0.00000 -0.01072 -0.01100 1.77420 A20 1.53416 -0.00053 0.00000 -0.00760 -0.00759 1.52657 A21 1.95984 0.00416 0.00000 0.07136 0.07092 2.03076 A22 1.67943 -0.00217 0.00000 -0.04246 -0.04205 1.63738 A23 1.91813 -0.00027 0.00000 -0.00976 -0.01032 1.90781 A24 2.08052 0.00037 0.00000 0.00188 0.00163 2.08215 A25 2.06764 0.00036 0.00000 0.00360 0.00307 2.07071 A26 2.12982 -0.00091 0.00000 -0.01020 -0.01053 2.11929 A27 1.77118 -0.00044 0.00000 -0.00284 -0.00303 1.76815 A28 1.77216 -0.00071 0.00000 -0.00762 -0.00819 1.76397 A29 1.50490 -0.00048 0.00000 -0.00500 -0.00474 1.50016 A30 1.92250 0.00426 0.00000 0.07403 0.07377 1.99627 A31 2.11146 -0.00041 0.00000 -0.00543 -0.00580 2.10566 A32 2.10360 -0.00032 0.00000 -0.00740 -0.00895 2.09465 A33 2.02527 -0.00028 0.00000 -0.00772 -0.00831 2.01696 A34 1.49345 -0.00370 0.00000 -0.06743 -0.06724 1.42621 A35 1.75235 -0.00035 0.00000 0.00020 -0.00004 1.75231 A36 1.78307 -0.00065 0.00000 -0.00986 -0.01013 1.77294 A37 1.53631 -0.00042 0.00000 -0.00156 -0.00088 1.53543 A38 1.53217 -0.00042 0.00000 -0.00673 -0.00674 1.52543 A39 1.95894 0.00421 0.00000 0.07166 0.07122 2.03016 A40 2.10644 -0.00052 0.00000 -0.00458 -0.00481 2.10163 A41 2.09758 -0.00011 0.00000 -0.00927 -0.01032 2.08726 A42 2.02369 -0.00058 0.00000 -0.00857 -0.00963 2.01406 D1 0.11595 0.00171 0.00000 0.04311 0.04293 0.15888 D2 2.93633 -0.00204 0.00000 -0.03368 -0.03367 2.90267 D3 -1.82078 0.00298 0.00000 0.05605 0.05675 -1.76403 D4 -3.13738 -0.00015 0.00000 -0.00677 -0.00706 3.13875 D5 -0.31699 -0.00389 0.00000 -0.08356 -0.08365 -0.40065 D6 1.20908 0.00113 0.00000 0.00617 0.00676 1.21584 D7 -0.12639 -0.00174 0.00000 -0.04325 -0.04320 -0.16959 D8 -2.90167 0.00224 0.00000 0.02966 0.02966 -2.87201 D9 1.81151 -0.00304 0.00000 -0.05758 -0.05808 1.75343 D10 1.37982 -0.00247 0.00000 -0.05205 -0.05156 1.32827 D11 3.12611 0.00010 0.00000 0.00636 0.00653 3.13264 D12 0.35082 0.00408 0.00000 0.07927 0.07939 0.43021 D13 -1.21918 -0.00120 0.00000 -0.00797 -0.00834 -1.22752 D14 -1.65087 -0.00063 0.00000 -0.00243 -0.00182 -1.65269 D15 -2.03226 0.00106 0.00000 0.01612 0.01580 -2.01646 D16 1.47564 0.00503 0.00000 0.08902 0.08866 1.56430 D17 -0.09436 -0.00025 0.00000 0.00179 0.00092 -0.09344 D18 -0.52605 0.00032 0.00000 0.00732 0.00744 -0.51861 D19 3.11522 -0.00082 0.00000 -0.01307 -0.01366 3.10155 D20 -1.01453 -0.00164 0.00000 -0.03462 -0.03440 -1.04894 D21 1.22547 0.00231 0.00000 0.04812 0.04716 1.27263 D22 -2.22210 -0.00127 0.00000 -0.02463 -0.02524 -2.24734 D23 -0.55476 0.00048 0.00000 0.00729 0.00655 -0.54821 D24 -0.92403 -0.00122 0.00000 -0.01289 -0.01372 -0.93775 D25 -3.11050 -0.00032 0.00000 -0.00283 -0.00307 -3.11357 D26 -3.11131 -0.00033 0.00000 -0.00275 -0.00297 -3.11428 D27 0.98541 0.00057 0.00000 0.00731 0.00769 0.99309 D28 3.11324 -0.00080 0.00000 -0.01240 -0.01300 3.10023 D29 -1.01749 -0.00158 0.00000 -0.03339 -0.03322 -1.05071 D30 0.96192 0.00136 0.00000 0.01111 0.01123 0.97316 D31 3.13972 0.00041 0.00000 0.00252 0.00227 -3.14120 D32 3.13953 0.00043 0.00000 0.00262 0.00237 -3.14129 D33 -0.96587 -0.00052 0.00000 -0.00597 -0.00659 -0.97245 D34 -1.82322 0.00308 0.00000 0.05694 0.05766 -1.76556 D35 0.11582 0.00170 0.00000 0.04293 0.04275 0.15856 D36 2.93488 -0.00204 0.00000 -0.03362 -0.03360 2.90128 D37 1.20721 0.00123 0.00000 0.00693 0.00755 1.21476 D38 -3.13694 -0.00016 0.00000 -0.00708 -0.00736 3.13889 D39 -0.31787 -0.00390 0.00000 -0.08363 -0.08371 -0.40158 D40 -0.09342 -0.00025 0.00000 0.00144 0.00059 -0.09283 D41 -0.52505 0.00031 0.00000 0.00701 0.00712 -0.51793 D42 -2.03039 0.00101 0.00000 0.01545 0.01513 -2.01526 D43 1.47701 0.00499 0.00000 0.08842 0.08806 1.56508 D44 1.81098 -0.00300 0.00000 -0.05736 -0.05785 1.75313 D45 1.37935 -0.00243 0.00000 -0.05180 -0.05132 1.32803 D46 -0.12600 -0.00173 0.00000 -0.04336 -0.04331 -0.16931 D47 -2.90177 0.00224 0.00000 0.02961 0.02962 -2.87215 D48 -1.22024 -0.00116 0.00000 -0.00762 -0.00798 -1.22822 D49 -1.65188 -0.00059 0.00000 -0.00205 -0.00144 -1.65332 D50 3.12597 0.00011 0.00000 0.00639 0.00656 3.13253 D51 0.35019 0.00409 0.00000 0.07936 0.07949 0.42968 D52 -0.55391 0.00043 0.00000 0.00694 0.00619 -0.54772 D53 1.22276 0.00245 0.00000 0.04951 0.04851 1.27127 D54 -2.22611 -0.00113 0.00000 -0.02301 -0.02365 -2.24976 Item Value Threshold Converged? Maximum Force 0.006764 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.107399 0.001800 NO RMS Displacement 0.025325 0.001200 NO Predicted change in Energy=-8.657564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114801 1.192517 0.730582 2 1 0 0.250854 2.155183 1.189862 3 6 0 -1.163808 0.733426 0.488989 4 1 0 -2.011617 1.379536 0.618072 5 1 0 -1.315848 -0.102337 -0.151954 6 6 0 1.216440 0.372016 0.572166 7 1 0 2.205324 0.747971 0.756625 8 1 0 1.160717 -0.463715 -0.089811 9 6 0 -0.323627 -1.393937 1.923605 10 1 0 -0.434099 -2.360600 1.465806 11 6 0 -1.430225 -0.581095 2.060282 12 1 0 -2.414206 -0.956305 1.850573 13 1 0 -1.389612 0.270820 2.696730 14 6 0 0.950934 -0.926721 2.186221 15 1 0 1.800055 -1.575934 2.082514 16 1 0 1.083538 -0.102127 2.851184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075255 0.000000 3 C 1.379846 2.124591 0.000000 4 H 2.137589 2.459136 1.073732 0.000000 5 H 2.121856 3.058009 1.064154 1.809138 0.000000 6 C 1.382724 2.119808 2.408966 3.381946 2.676162 7 H 2.137424 2.447016 3.379777 4.266223 3.734593 8 H 2.123696 3.053528 2.677979 3.736626 2.503563 9 C 2.881886 3.669422 2.699944 3.499412 2.638310 10 H 3.669671 4.575762 3.325604 4.146786 2.914512 11 C 2.702019 3.327292 2.065891 2.502411 2.266337 12 H 3.502527 4.149752 2.504515 2.671571 2.438395 13 H 2.641690 2.917637 2.266961 2.436588 2.873968 14 C 2.703549 3.313756 3.179437 4.068738 3.359312 15 H 3.511713 4.137401 4.081293 5.040659 4.107699 16 H 2.666741 2.923833 3.365811 4.094155 3.843943 6 7 8 9 10 6 C 0.000000 7 H 1.073898 0.000000 8 H 1.067598 1.809928 0.000000 9 C 2.704956 3.513574 2.668789 0.000000 10 H 3.315126 4.139167 2.926014 1.075276 0.000000 11 C 3.182412 4.084501 3.368925 1.379838 2.124219 12 H 4.071898 5.043940 4.097293 2.137142 2.457827 13 H 3.363855 4.112814 3.848185 2.122608 3.058193 14 C 2.088633 2.534133 2.332103 1.382666 2.119746 15 H 2.533036 2.706060 2.522851 2.137382 2.446931 16 H 2.331609 2.523539 2.964145 2.123509 3.053390 11 12 13 14 15 11 C 0.000000 12 H 1.073769 0.000000 13 H 1.064178 1.808759 0.000000 14 C 2.409406 3.381967 2.678224 0.000000 15 H 3.380075 4.265880 3.736541 1.073890 0.000000 16 H 2.678421 3.736985 2.505876 1.067575 1.810072 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 1.416280 -0.011597 -0.266023 2 1 0 1.947561 -0.003911 -1.200825 3 6 0 0.988094 -1.213976 0.258302 4 1 0 1.302259 -2.144252 -0.176193 5 1 0 0.660677 -1.265996 1.269497 6 6 0 1.018025 1.194707 0.280007 7 1 0 1.367355 2.121280 -0.135549 8 1 0 0.717612 1.236688 1.303606 9 6 0 -1.416001 0.014834 0.265722 10 1 0 -1.947388 0.033081 1.200342 11 6 0 -1.012188 -1.196242 -0.257900 12 1 0 -1.345662 -2.119332 0.177622 13 1 0 -0.686442 -1.256891 -1.269180 14 6 0 -0.993981 1.212991 -0.280249 15 1 0 -1.325007 2.146288 0.135225 16 1 0 -0.692341 1.248741 -1.303699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312763 3.9470184 2.4352543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5109007699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.610918073 A.U. after 12 cycles Convg = 0.1377D-08 -V/T = 2.0013 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 0.003991928 0.008096816 -0.015637755 2 1 -0.001237559 -0.001690836 0.004086330 3 6 -0.001561558 -0.008965308 0.004672573 4 1 0.000128883 0.000708811 -0.000956457 5 1 -0.000490123 0.004112683 -0.014090455 6 6 -0.003065058 -0.008986104 0.005904087 7 1 0.000150426 0.000228483 0.000020567 8 1 0.002370387 0.002913352 -0.008687392 9 6 0.000174844 -0.008817941 0.015894084 10 1 -0.000311613 0.001930083 -0.004168316 11 6 0.001654819 0.008970352 -0.004654319 12 1 -0.000160602 -0.000631322 0.000818897 13 1 -0.002732017 -0.003598824 0.013888724 14 6 0.000320714 0.009405438 -0.006014322 15 1 0.000065933 -0.000290866 0.000064045 16 1 0.000700597 -0.003384817 0.008859709 ------------------------------------------------------------------- Cartesian Forces: Max 0.015894084 RMS 0.006071978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004708553 RMS 0.001585710 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 --- -0.03299 0.00316 0.00865 0.01085 0.01250 Eigenvalues --- 0.01259 0.01413 0.01534 0.01741 0.01941 Eigenvalues --- 0.02014 0.02070 0.02228 0.02695 0.02741 Eigenvalues --- 0.02815 0.02911 0.04774 0.04928 0.05513 Eigenvalues --- 0.06880 0.07711 0.09285 0.09567 0.10500 Eigenvalues --- 0.11339 0.12128 0.12149 0.26916 0.27941 Eigenvalues --- 0.30012 0.30600 0.33427 0.38444 0.39001 Eigenvalues --- 0.40214 0.40275 0.40300 0.40334 0.41673 Eigenvalues --- 0.43183 0.50066 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A39 A30 1 0.40702 -0.38769 0.18212 0.18162 -0.18159 A12 D12 D51 D47 D8 1 -0.18101 0.14769 0.14485 0.13890 0.13853 RFO step: Lambda0=8.077332055D-07 Lambda=-1.10979692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.02306994 RMS(Int)= 0.00086881 Iteration 2 RMS(Cart)= 0.00063161 RMS(Int)= 0.00052906 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00052906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 0.00008 0.00000 -0.00037 -0.00037 2.03157 R2 2.60753 0.00138 0.00000 0.00490 0.00424 2.61177 R3 2.61297 0.00093 0.00000 0.00548 0.00545 2.61842 R4 4.99207 0.00392 0.00000 0.09663 0.09684 5.08891 R5 2.02906 0.00021 0.00000 0.00150 0.00150 2.03056 R6 2.01096 0.00062 0.00000 0.00731 0.00785 2.01881 R7 3.90397 -0.00157 0.00000 -0.04684 -0.04699 3.85698 R8 4.28394 0.00471 0.00000 0.10511 0.10497 4.38891 R9 4.98568 0.00408 0.00000 0.09926 0.09946 5.08514 R10 4.28276 0.00469 0.00000 0.10517 0.10503 4.38779 R11 2.02937 0.00022 0.00000 0.00160 0.00160 2.03097 R12 2.01747 0.00036 0.00000 0.00563 0.00593 2.02339 R13 3.94694 -0.00216 0.00000 -0.07023 -0.06998 3.87696 R14 4.40610 0.00384 0.00000 0.06121 0.06109 4.46719 R15 4.40704 0.00380 0.00000 0.06085 0.06074 4.46778 R16 2.03198 0.00007 0.00000 -0.00039 -0.00039 2.03159 R17 2.60752 0.00139 0.00000 0.00488 0.00423 2.61174 R18 2.61286 0.00094 0.00000 0.00550 0.00546 2.61832 R19 2.02913 0.00021 0.00000 0.00147 0.00147 2.03060 R20 2.01100 0.00064 0.00000 0.00728 0.00781 2.01881 R21 2.02936 0.00022 0.00000 0.00161 0.00161 2.03097 R22 2.01742 0.00035 0.00000 0.00564 0.00595 2.02337 A1 2.08278 0.00016 0.00000 -0.00186 -0.00251 2.08027 A2 2.07075 0.00034 0.00000 0.00145 0.00043 2.07118 A3 1.63737 -0.00158 0.00000 -0.04687 -0.04658 1.59079 A4 2.11855 -0.00076 0.00000 -0.00933 -0.00985 2.10871 A5 1.90917 -0.00047 0.00000 -0.01813 -0.01871 1.89046 A6 2.10645 -0.00046 0.00000 -0.00924 -0.00977 2.09668 A7 2.09342 -0.00026 0.00000 -0.00792 -0.00967 2.08374 A8 1.77015 -0.00024 0.00000 0.00093 0.00077 1.77092 A9 2.01772 -0.00022 0.00000 -0.01101 -0.01185 2.00587 A10 1.76158 -0.00031 0.00000 -0.00280 -0.00328 1.75830 A11 1.49780 -0.00013 0.00000 0.00035 0.00057 1.49837 A12 1.99552 0.00288 0.00000 0.06969 0.06948 2.06500 A13 1.42723 -0.00240 0.00000 -0.06522 -0.06500 1.36222 A14 2.10160 -0.00051 0.00000 -0.00770 -0.00792 2.09368 A15 2.08745 0.00003 0.00000 -0.00876 -0.00999 2.07746 A16 1.75094 0.00008 0.00000 0.00918 0.00910 1.76004 A17 1.53406 0.00019 0.00000 0.01296 0.01363 1.54769 A18 2.01376 -0.00061 0.00000 -0.01132 -0.01239 2.00137 A19 1.77420 -0.00045 0.00000 -0.00839 -0.00863 1.76557 A20 1.52657 -0.00046 0.00000 -0.01014 -0.01020 1.51636 A21 2.03076 0.00272 0.00000 0.06122 0.06081 2.09157 A22 1.63738 -0.00160 0.00000 -0.04702 -0.04670 1.59068 A23 1.90781 -0.00039 0.00000 -0.01735 -0.01793 1.88989 A24 2.08215 0.00017 0.00000 -0.00164 -0.00229 2.07986 A25 2.07071 0.00034 0.00000 0.00157 0.00056 2.07127 A26 2.11929 -0.00077 0.00000 -0.00966 -0.01020 2.10909 A27 1.76815 -0.00016 0.00000 0.00190 0.00178 1.76992 A28 1.76397 -0.00041 0.00000 -0.00415 -0.00465 1.75932 A29 1.50016 -0.00023 0.00000 -0.00109 -0.00086 1.49930 A30 1.99627 0.00289 0.00000 0.06970 0.06949 2.06576 A31 2.10566 -0.00045 0.00000 -0.00895 -0.00946 2.09620 A32 2.09465 -0.00027 0.00000 -0.00850 -0.01028 2.08437 A33 2.01696 -0.00022 0.00000 -0.01069 -0.01150 2.00546 A34 1.42621 -0.00241 0.00000 -0.06494 -0.06475 1.36146 A35 1.75231 -0.00002 0.00000 0.00846 0.00838 1.76069 A36 1.77294 -0.00037 0.00000 -0.00771 -0.00794 1.76500 A37 1.53543 0.00009 0.00000 0.01224 0.01292 1.54835 A38 1.52543 -0.00039 0.00000 -0.00948 -0.00955 1.51587 A39 2.03016 0.00275 0.00000 0.06143 0.06101 2.09117 A40 2.10163 -0.00051 0.00000 -0.00768 -0.00790 2.09373 A41 2.08726 0.00004 0.00000 -0.00868 -0.00990 2.07736 A42 2.01406 -0.00062 0.00000 -0.01144 -0.01252 2.00154 D1 0.15888 0.00158 0.00000 0.05895 0.05873 0.21761 D2 2.90267 -0.00120 0.00000 -0.02523 -0.02517 2.87749 D3 -1.76403 0.00234 0.00000 0.06578 0.06643 -1.69760 D4 3.13875 -0.00023 0.00000 -0.01127 -0.01147 3.12728 D5 -0.40065 -0.00302 0.00000 -0.09545 -0.09537 -0.49602 D6 1.21584 0.00052 0.00000 -0.00444 -0.00377 1.21207 D7 -0.16959 -0.00158 0.00000 -0.05545 -0.05534 -0.22493 D8 -2.87201 0.00138 0.00000 0.01923 0.01929 -2.85272 D9 1.75343 -0.00228 0.00000 -0.06257 -0.06293 1.69051 D10 1.32827 -0.00196 0.00000 -0.05895 -0.05860 1.26966 D11 3.13264 0.00025 0.00000 0.01459 0.01476 -3.13578 D12 0.43021 0.00321 0.00000 0.08927 0.08939 0.51961 D13 -1.22752 -0.00046 0.00000 0.00747 0.00717 -1.22035 D14 -1.65269 -0.00014 0.00000 0.01109 0.01150 -1.64119 D15 -2.01646 0.00054 0.00000 0.01461 0.01427 -2.00219 D16 1.56430 0.00350 0.00000 0.08929 0.08890 1.65320 D17 -0.09344 -0.00016 0.00000 0.00749 0.00668 -0.08676 D18 -0.51861 0.00016 0.00000 0.01111 0.01101 -0.50760 D19 3.10155 -0.00066 0.00000 -0.01065 -0.01132 3.09023 D20 -1.04894 -0.00115 0.00000 -0.03595 -0.03561 -1.08454 D21 1.27263 0.00164 0.00000 0.05194 0.05109 1.32373 D22 -2.24734 -0.00106 0.00000 -0.02778 -0.02819 -2.27553 D23 -0.54821 0.00022 0.00000 0.00470 0.00394 -0.54426 D24 -0.93775 -0.00101 0.00000 -0.01310 -0.01417 -0.95192 D25 -3.11357 -0.00030 0.00000 -0.00252 -0.00282 -3.11639 D26 -3.11428 -0.00030 0.00000 -0.00233 -0.00262 -3.11689 D27 0.99309 0.00041 0.00000 0.00825 0.00874 1.00183 D28 3.10023 -0.00064 0.00000 -0.01003 -0.01070 3.08954 D29 -1.05071 -0.00111 0.00000 -0.03493 -0.03461 -1.08532 D30 0.97316 0.00078 0.00000 0.00013 0.00030 0.97346 D31 -3.14120 0.00009 0.00000 -0.00782 -0.00804 3.13395 D32 -3.14129 0.00010 0.00000 -0.00780 -0.00803 3.13387 D33 -0.97245 -0.00059 0.00000 -0.01575 -0.01637 -0.98882 D34 -1.76556 0.00240 0.00000 0.06651 0.06717 -1.69839 D35 0.15856 0.00158 0.00000 0.05885 0.05863 0.21719 D36 2.90128 -0.00119 0.00000 -0.02498 -0.02490 2.87638 D37 1.21476 0.00058 0.00000 -0.00387 -0.00318 1.21158 D38 3.13889 -0.00024 0.00000 -0.01153 -0.01173 3.12716 D39 -0.40158 -0.00302 0.00000 -0.09535 -0.09526 -0.49684 D40 -0.09283 -0.00017 0.00000 0.00718 0.00637 -0.08645 D41 -0.51793 0.00015 0.00000 0.01078 0.01068 -0.50725 D42 -2.01526 0.00051 0.00000 0.01396 0.01362 -2.00165 D43 1.56508 0.00347 0.00000 0.08878 0.08839 1.65347 D44 1.75313 -0.00225 0.00000 -0.06243 -0.06278 1.69035 D45 1.32803 -0.00194 0.00000 -0.05882 -0.05847 1.26956 D46 -0.16931 -0.00157 0.00000 -0.05564 -0.05553 -0.22484 D47 -2.87215 0.00139 0.00000 0.01918 0.01924 -2.85291 D48 -1.22822 -0.00043 0.00000 0.00778 0.00749 -1.22073 D49 -1.65332 -0.00011 0.00000 0.01138 0.01179 -1.64153 D50 3.13253 0.00025 0.00000 0.01456 0.01473 -3.13593 D51 0.42968 0.00321 0.00000 0.08938 0.08951 0.51919 D52 -0.54772 0.00020 0.00000 0.00443 0.00367 -0.54405 D53 1.27127 0.00172 0.00000 0.05291 0.05202 1.32329 D54 -2.24976 -0.00097 0.00000 -0.02648 -0.02691 -2.27667 Item Value Threshold Converged? Maximum Force 0.004709 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.104848 0.001800 NO RMS Displacement 0.023155 0.001200 NO Predicted change in Energy=-5.928831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111993 1.180318 0.716284 2 1 0 0.240124 2.126660 1.210017 3 6 0 -1.166249 0.708678 0.484276 4 1 0 -2.012137 1.359608 0.608240 5 1 0 -1.312018 -0.092297 -0.207438 6 6 0 1.211623 0.348840 0.577143 7 1 0 2.199060 0.728693 0.766242 8 1 0 1.169534 -0.454423 -0.129588 9 6 0 -0.323453 -1.381572 1.937712 10 1 0 -0.433750 -2.330667 1.444929 11 6 0 -1.424975 -0.556567 2.064785 12 1 0 -2.409135 -0.936153 1.859867 13 1 0 -1.392098 0.260742 2.751961 14 6 0 0.953961 -0.903548 2.181574 15 1 0 1.801006 -1.556145 2.073411 16 1 0 1.086136 -0.113471 2.892031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075060 0.000000 3 C 1.382091 2.124914 0.000000 4 H 2.134420 2.454218 1.074525 0.000000 5 H 2.121466 3.056484 1.068306 1.806524 0.000000 6 C 1.385606 2.122495 2.406737 3.378647 2.679353 7 H 2.135956 2.447178 3.377160 4.261127 3.734936 8 H 2.122798 3.052923 2.680581 3.736059 2.509043 9 C 2.871373 3.626962 2.681777 3.483277 2.690940 10 H 3.627089 4.514095 3.270631 4.099937 2.917528 11 C 2.682815 3.271527 2.041027 2.477500 2.321917 12 H 3.484727 4.101427 2.478404 2.644749 2.487872 13 H 2.692934 2.919485 2.322510 2.487468 2.981458 14 C 2.683000 3.261235 3.158383 4.049074 3.391190 15 H 3.490386 4.092048 4.057016 5.018806 4.127474 16 H 2.712328 2.926277 3.398008 4.121282 3.918967 6 7 8 9 10 6 C 0.000000 7 H 1.074745 0.000000 8 H 1.070734 1.806155 0.000000 9 C 2.683642 3.491222 2.713364 0.000000 10 H 3.261911 4.092919 2.927442 1.075072 0.000000 11 C 3.159825 4.058539 3.399586 1.382076 2.124660 12 H 4.050491 5.020278 4.122726 2.134134 2.453363 13 H 3.393665 4.130191 3.921320 2.121839 3.056495 14 C 2.051601 2.493521 2.364245 1.385555 2.122511 15 H 2.493022 2.662259 2.542784 2.135935 2.447245 16 H 2.363934 2.542994 3.041938 2.122675 3.052887 11 12 13 14 15 11 C 0.000000 12 H 1.074545 0.000000 13 H 1.068310 1.806309 0.000000 14 C 2.406943 3.378606 2.680468 0.000000 15 H 3.377305 4.260902 3.735964 1.074741 0.000000 16 H 2.680738 3.736187 2.510240 1.070721 1.806236 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 1.409403 -0.007767 -0.273832 2 1 0 1.888476 -0.001609 -1.236227 3 6 0 0.980017 -1.209123 0.257718 4 1 0 1.296464 -2.137206 -0.181745 5 1 0 0.730397 -1.264091 1.294996 6 6 0 0.996727 1.197519 0.271042 7 1 0 1.334914 2.123673 -0.156679 8 1 0 0.769714 1.244554 1.316377 9 6 0 -1.409239 0.008716 0.273682 10 1 0 -1.888379 0.020628 1.236003 11 6 0 -0.994868 -1.198025 -0.257550 12 1 0 -1.323023 -2.121730 0.182598 13 1 0 -0.746561 -1.257208 -1.294915 14 6 0 -0.981901 1.208845 -0.271144 15 1 0 -1.308815 2.139068 0.156501 16 1 0 -0.754023 1.252929 -1.316405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6215150 4.0038051 2.4630474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9181511228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.616618838 A.U. after 12 cycles Convg = 0.1462D-08 -V/T = 2.0014 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 0.003012972 0.006110358 -0.010361349 2 1 -0.000919094 -0.001224132 0.003018250 3 6 -0.001476703 -0.005199613 0.002471369 4 1 0.000060606 0.000542678 -0.000620547 5 1 -0.000565969 0.002444309 -0.007716257 6 6 -0.001491711 -0.005720375 0.003942279 7 1 0.000030780 0.000395197 -0.000048301 8 1 0.001624233 0.001396950 -0.004213517 9 6 0.000219122 -0.006659994 0.010539145 10 1 -0.000231273 0.001403445 -0.003079309 11 6 0.000370224 0.005361307 -0.002504680 12 1 -0.000154384 -0.000491759 0.000555984 13 1 -0.001836772 -0.002048006 0.007567903 14 6 0.000656977 0.005857608 -0.003976408 15 1 -0.000096536 -0.000400570 0.000081642 16 1 0.000797530 -0.001767405 0.004343796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010539145 RMS 0.003766554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002751168 RMS 0.000922289 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 --- -0.03272 0.00317 0.00857 0.01183 0.01242 Eigenvalues --- 0.01256 0.01399 0.01586 0.01727 0.01933 Eigenvalues --- 0.02003 0.02056 0.02232 0.02674 0.02793 Eigenvalues --- 0.02821 0.02937 0.04674 0.04901 0.05442 Eigenvalues --- 0.06727 0.07509 0.09219 0.09413 0.10379 Eigenvalues --- 0.11114 0.11900 0.12005 0.26770 0.27176 Eigenvalues --- 0.29325 0.29992 0.32835 0.38426 0.39000 Eigenvalues --- 0.40212 0.40265 0.40297 0.40331 0.41547 Eigenvalues --- 0.43134 0.50157 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A39 A30 1 0.40474 -0.39000 0.18221 0.18173 -0.17790 A12 D12 D51 D47 D8 1 -0.17727 0.14918 0.14630 0.13989 0.13959 RFO step: Lambda0=4.739505805D-06 Lambda=-4.50885291D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.02248437 RMS(Int)= 0.00083121 Iteration 2 RMS(Cart)= 0.00062216 RMS(Int)= 0.00055414 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00055414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03157 0.00020 0.00000 0.00038 0.00038 2.03195 R2 2.61177 0.00154 0.00000 0.00880 0.00834 2.62011 R3 2.61842 0.00134 0.00000 0.00574 0.00569 2.62411 R4 5.08891 0.00267 0.00000 0.11294 0.11297 5.20188 R5 2.03056 0.00021 0.00000 0.00203 0.00203 2.03259 R6 2.01881 0.00044 0.00000 0.00833 0.00886 2.02767 R7 3.85698 -0.00061 0.00000 -0.03470 -0.03456 3.82243 R8 4.38891 0.00255 0.00000 0.10662 0.10648 4.49538 R9 5.08514 0.00275 0.00000 0.11552 0.11555 5.20069 R10 4.38779 0.00254 0.00000 0.10729 0.10714 4.49493 R11 2.03097 0.00016 0.00000 0.00205 0.00205 2.03302 R12 2.02339 0.00033 0.00000 0.00523 0.00544 2.02884 R13 3.87696 -0.00114 0.00000 -0.05777 -0.05759 3.81938 R14 4.46719 0.00176 0.00000 0.03929 0.03922 4.50640 R15 4.46778 0.00174 0.00000 0.03894 0.03887 4.50665 R16 2.03159 0.00020 0.00000 0.00036 0.00036 2.03195 R17 2.61174 0.00156 0.00000 0.00877 0.00831 2.62005 R18 2.61832 0.00135 0.00000 0.00580 0.00575 2.62407 R19 2.03060 0.00021 0.00000 0.00200 0.00200 2.03260 R20 2.01881 0.00046 0.00000 0.00826 0.00878 2.02760 R21 2.03097 0.00016 0.00000 0.00206 0.00206 2.03302 R22 2.02337 0.00033 0.00000 0.00528 0.00549 2.02886 A1 2.08027 -0.00007 0.00000 -0.00907 -0.01032 2.06995 A2 2.07118 0.00024 0.00000 -0.00362 -0.00533 2.06586 A3 1.59079 -0.00095 0.00000 -0.05766 -0.05765 1.53314 A4 2.10871 -0.00044 0.00000 -0.00573 -0.00654 2.10217 A5 1.89046 -0.00032 0.00000 -0.02080 -0.02138 1.86909 A6 2.09668 -0.00034 0.00000 -0.01428 -0.01487 2.08181 A7 2.08374 -0.00013 0.00000 -0.00561 -0.00741 2.07633 A8 1.77092 -0.00007 0.00000 0.00362 0.00342 1.77434 A9 2.00587 -0.00014 0.00000 -0.01487 -0.01573 1.99014 A10 1.75830 -0.00014 0.00000 -0.00119 -0.00157 1.75673 A11 1.49837 -0.00004 0.00000 0.00015 0.00045 1.49883 A12 2.06500 0.00142 0.00000 0.06369 0.06348 2.12848 A13 1.36222 -0.00109 0.00000 -0.06234 -0.06207 1.30016 A14 2.09368 -0.00040 0.00000 -0.01245 -0.01263 2.08105 A15 2.07746 0.00020 0.00000 -0.00466 -0.00575 2.07171 A16 1.76004 0.00020 0.00000 0.01660 0.01658 1.77662 A17 1.54769 0.00041 0.00000 0.02840 0.02886 1.57654 A18 2.00137 -0.00052 0.00000 -0.01229 -0.01310 1.98827 A19 1.76557 -0.00017 0.00000 -0.00574 -0.00589 1.75968 A20 1.51636 -0.00038 0.00000 -0.01713 -0.01707 1.49929 A21 2.09157 0.00127 0.00000 0.04388 0.04321 2.13478 A22 1.59068 -0.00095 0.00000 -0.05774 -0.05771 1.53297 A23 1.88989 -0.00029 0.00000 -0.02033 -0.02091 1.86898 A24 2.07986 -0.00006 0.00000 -0.00883 -0.01010 2.06976 A25 2.07127 0.00022 0.00000 -0.00358 -0.00529 2.06598 A26 2.10909 -0.00044 0.00000 -0.00604 -0.00685 2.10224 A27 1.76992 -0.00003 0.00000 0.00438 0.00419 1.77412 A28 1.75932 -0.00019 0.00000 -0.00224 -0.00263 1.75669 A29 1.49930 -0.00009 0.00000 -0.00087 -0.00056 1.49874 A30 2.06576 0.00142 0.00000 0.06329 0.06309 2.12885 A31 2.09620 -0.00033 0.00000 -0.01396 -0.01454 2.08167 A32 2.08437 -0.00014 0.00000 -0.00603 -0.00784 2.07653 A33 2.00546 -0.00014 0.00000 -0.01456 -0.01539 1.99007 A34 1.36146 -0.00110 0.00000 -0.06187 -0.06162 1.29985 A35 1.76069 0.00015 0.00000 0.01612 0.01610 1.77679 A36 1.76500 -0.00013 0.00000 -0.00536 -0.00551 1.75948 A37 1.54835 0.00036 0.00000 0.02792 0.02838 1.57673 A38 1.51587 -0.00034 0.00000 -0.01677 -0.01672 1.49916 A39 2.09117 0.00129 0.00000 0.04408 0.04342 2.13459 A40 2.09373 -0.00040 0.00000 -0.01241 -0.01259 2.08114 A41 2.07736 0.00021 0.00000 -0.00458 -0.00567 2.07169 A42 2.00154 -0.00052 0.00000 -0.01243 -0.01325 1.98829 D1 0.21761 0.00109 0.00000 0.07571 0.07539 0.29299 D2 2.87749 -0.00038 0.00000 -0.00920 -0.00925 2.86824 D3 -1.69760 0.00146 0.00000 0.08073 0.08123 -1.61637 D4 3.12728 -0.00023 0.00000 -0.01615 -0.01628 3.11099 D5 -0.49602 -0.00170 0.00000 -0.10105 -0.10092 -0.59694 D6 1.21207 0.00013 0.00000 -0.01112 -0.01044 1.20164 D7 -0.22493 -0.00113 0.00000 -0.06806 -0.06786 -0.29279 D8 -2.85272 0.00056 0.00000 -0.00123 -0.00107 -2.85379 D9 1.69051 -0.00136 0.00000 -0.06889 -0.06913 1.62138 D10 1.26966 -0.00130 0.00000 -0.07056 -0.07039 1.19927 D11 -3.13578 0.00023 0.00000 0.02403 0.02425 -3.11153 D12 0.51961 0.00192 0.00000 0.09086 0.09104 0.61065 D13 -1.22035 0.00000 0.00000 0.02320 0.02298 -1.19737 D14 -1.64119 0.00006 0.00000 0.02153 0.02172 -1.61947 D15 -2.00219 0.00014 0.00000 0.01736 0.01707 -1.98512 D16 1.65320 0.00183 0.00000 0.08418 0.08386 1.73706 D17 -0.08676 -0.00009 0.00000 0.01653 0.01580 -0.07096 D18 -0.50760 -0.00003 0.00000 0.01485 0.01454 -0.49306 D19 3.09023 -0.00040 0.00000 -0.00389 -0.00449 3.08574 D20 -1.08454 -0.00059 0.00000 -0.03528 -0.03482 -1.11937 D21 1.32373 0.00078 0.00000 0.05160 0.05103 1.37476 D22 -2.27553 -0.00067 0.00000 -0.02907 -0.02929 -2.30482 D23 -0.54426 -0.00002 0.00000 -0.00257 -0.00342 -0.54768 D24 -0.95192 -0.00063 0.00000 -0.01479 -0.01597 -0.96789 D25 -3.11639 -0.00019 0.00000 -0.00042 -0.00077 -3.11716 D26 -3.11689 -0.00019 0.00000 -0.00018 -0.00051 -3.11740 D27 1.00183 0.00026 0.00000 0.01418 0.01469 1.01652 D28 3.08954 -0.00038 0.00000 -0.00345 -0.00404 3.08550 D29 -1.08532 -0.00058 0.00000 -0.03467 -0.03423 -1.11955 D30 0.97346 0.00023 0.00000 -0.01702 -0.01685 0.95660 D31 3.13395 -0.00019 0.00000 -0.02650 -0.02664 3.10731 D32 3.13387 -0.00019 0.00000 -0.02650 -0.02665 3.10722 D33 -0.98882 -0.00061 0.00000 -0.03598 -0.03644 -1.02526 D34 -1.69839 0.00149 0.00000 0.08138 0.08190 -1.61649 D35 0.21719 0.00109 0.00000 0.07574 0.07542 0.29261 D36 2.87638 -0.00036 0.00000 -0.00850 -0.00854 2.86784 D37 1.21158 0.00016 0.00000 -0.01072 -0.01003 1.20155 D38 3.12716 -0.00023 0.00000 -0.01637 -0.01650 3.11066 D39 -0.49684 -0.00169 0.00000 -0.10060 -0.10047 -0.59730 D40 -0.08645 -0.00009 0.00000 0.01630 0.01557 -0.07088 D41 -0.50725 -0.00004 0.00000 0.01461 0.01429 -0.49295 D42 -2.00165 0.00012 0.00000 0.01698 0.01669 -1.98496 D43 1.65347 0.00182 0.00000 0.08390 0.08358 1.73705 D44 1.69035 -0.00134 0.00000 -0.06888 -0.06911 1.62124 D45 1.26956 -0.00129 0.00000 -0.07057 -0.07039 1.19916 D46 -0.22484 -0.00112 0.00000 -0.06819 -0.06800 -0.29284 D47 -2.85291 0.00057 0.00000 -0.00127 -0.00111 -2.85402 D48 -1.22073 0.00001 0.00000 0.02346 0.02324 -1.19749 D49 -1.64153 0.00007 0.00000 0.02177 0.02196 -1.61957 D50 -3.13593 0.00023 0.00000 0.02415 0.02436 -3.11157 D51 0.51919 0.00193 0.00000 0.09106 0.09125 0.61044 D52 -0.54405 -0.00003 0.00000 -0.00279 -0.00363 -0.54768 D53 1.32329 0.00081 0.00000 0.05205 0.05146 1.37476 D54 -2.27667 -0.00063 0.00000 -0.02798 -0.02820 -2.30487 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.099993 0.001800 NO RMS Displacement 0.022644 0.001200 NO Predicted change in Energy=-2.722051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109054 1.171442 0.692591 2 1 0 0.222634 2.096815 1.228284 3 6 0 -1.170272 0.683097 0.475240 4 1 0 -2.011944 1.342525 0.592097 5 1 0 -1.315461 -0.084458 -0.260352 6 6 0 1.210305 0.332563 0.584005 7 1 0 2.191718 0.725268 0.784057 8 1 0 1.195136 -0.444994 -0.156145 9 6 0 -0.325355 -1.372233 1.961203 10 1 0 -0.439703 -2.297481 1.425452 11 6 0 -1.421574 -0.530820 2.073593 12 1 0 -2.404974 -0.919018 1.875727 13 1 0 -1.400962 0.255007 2.803860 14 6 0 0.958343 -0.887941 2.175180 15 1 0 1.796946 -1.551151 2.055578 16 1 0 1.105730 -0.129923 2.921075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075259 0.000000 3 C 1.386505 2.122700 0.000000 4 H 2.130258 2.442749 1.075598 0.000000 5 H 2.124766 3.056096 1.072994 1.802231 0.000000 6 C 1.388619 2.122069 2.408703 3.376829 2.695615 7 H 2.131884 2.440445 3.376407 4.253073 3.747900 8 H 2.124333 3.053391 2.695625 3.747059 2.538493 9 C 2.875477 3.587722 2.673266 3.476915 2.752086 10 H 3.587707 4.448303 3.212550 4.051674 2.916566 11 C 2.673515 3.212853 2.022740 2.460241 2.378612 12 H 3.477092 4.052006 2.460209 2.629972 2.538968 13 H 2.752718 2.917320 2.378854 2.539269 3.084143 14 C 2.675896 3.216620 3.144671 4.037788 3.427475 15 H 3.481267 4.058389 4.036547 5.002277 4.147505 16 H 2.766416 2.933217 3.438502 4.160785 3.998214 6 7 8 9 10 6 C 0.000000 7 H 1.075829 0.000000 8 H 1.073614 1.801851 0.000000 9 C 2.676052 3.481500 2.766736 0.000000 10 H 3.216783 4.058667 2.933574 1.075262 0.000000 11 C 3.145010 4.036897 3.438934 1.386471 2.122557 12 H 4.037975 5.002499 4.161009 2.130146 2.442375 13 H 3.428190 4.148264 3.998919 2.124832 3.056014 14 C 2.021127 2.461479 2.384817 1.388598 2.122128 15 H 2.461311 2.637175 2.545089 2.131920 2.440629 16 H 2.384686 2.545107 3.094600 2.124310 3.053451 11 12 13 14 15 11 C 0.000000 12 H 1.075604 0.000000 13 H 1.072957 1.802166 0.000000 14 C 2.408705 3.376764 2.695902 0.000000 15 H 3.376428 4.253007 3.748166 1.075829 0.000000 16 H 2.695591 3.747061 2.538782 1.073627 1.801875 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 1.410755 -0.004211 -0.277314 2 1 0 1.826741 -0.005290 -1.268847 3 6 0 0.974896 -1.205371 0.260867 4 1 0 1.298037 -2.129468 -0.184705 5 1 0 0.798879 -1.267886 1.317478 6 6 0 0.979832 1.203323 0.256005 7 1 0 1.308160 2.123582 -0.194254 8 1 0 0.817598 1.270537 1.315160 9 6 0 -1.410728 0.000814 0.277280 10 1 0 -1.826693 0.001113 1.268825 11 6 0 -0.979396 -1.201954 -0.260871 12 1 0 -1.305811 -2.124746 0.185035 13 1 0 -0.803917 -1.265460 -1.317474 14 6 0 -0.975362 1.206743 -0.256010 15 1 0 -1.300244 2.128247 0.194199 16 1 0 -0.812730 1.273306 -1.315158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046533 4.0349995 2.4750615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9533275728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619188321 A.U. after 11 cycles Convg = 0.9593D-08 -V/T = 2.0016 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 0.000934949 0.001856176 -0.002592192 2 1 -0.000401334 -0.000238848 0.001060898 3 6 -0.000836892 -0.000446965 -0.000017580 4 1 -0.000069823 0.000151534 -0.000031506 5 1 -0.000188446 0.000403528 -0.001365333 6 6 0.000252629 -0.001880573 0.000684371 7 1 -0.000069542 0.000152736 0.000019362 8 1 0.000485495 0.000053416 -0.000651366 9 6 0.000138371 -0.002043408 0.002640644 10 1 -0.000198821 0.000330854 -0.001090000 11 6 -0.000696560 0.000667621 -0.000073763 12 1 -0.000114946 -0.000120374 0.000027781 13 1 -0.000393764 -0.000281236 0.001343881 14 6 0.000882563 0.001730112 -0.000630747 15 1 -0.000115426 -0.000134369 -0.000017096 16 1 0.000391547 -0.000200203 0.000692648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640644 RMS 0.000918775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001194677 RMS 0.000280545 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 --- -0.03235 0.00323 0.00847 0.01209 0.01233 Eigenvalues --- 0.01294 0.01386 0.01645 0.01711 0.01925 Eigenvalues --- 0.01990 0.02035 0.02226 0.02642 0.02769 Eigenvalues --- 0.02817 0.02948 0.04555 0.04879 0.05374 Eigenvalues --- 0.06523 0.07296 0.09134 0.09182 0.10187 Eigenvalues --- 0.10820 0.11603 0.11829 0.26459 0.26598 Eigenvalues --- 0.28660 0.29547 0.32299 0.38408 0.39000 Eigenvalues --- 0.40210 0.40253 0.40294 0.40327 0.41428 Eigenvalues --- 0.43083 0.50199 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A39 A30 1 0.40066 -0.39321 0.18339 0.18296 -0.17290 A12 D12 D51 D47 D8 1 -0.17223 0.15399 0.15106 0.14105 0.14085 RFO step: Lambda0=1.195507568D-05 Lambda=-2.71278442D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693836 RMS(Int)= 0.00008849 Iteration 2 RMS(Cart)= 0.00006665 RMS(Int)= 0.00005485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 0.00028 0.00000 0.00092 0.00092 2.03287 R2 2.62011 0.00082 0.00000 0.00447 0.00444 2.62456 R3 2.62411 0.00119 0.00000 0.00079 0.00079 2.62490 R4 5.20188 0.00080 0.00000 0.04350 0.04347 5.24535 R5 2.03259 0.00014 0.00000 0.00075 0.00075 2.03334 R6 2.02767 0.00015 0.00000 0.00294 0.00298 2.03065 R7 3.82243 0.00016 0.00000 -0.01218 -0.01218 3.81025 R8 4.49538 0.00046 0.00000 0.02604 0.02604 4.52142 R9 5.20069 0.00082 0.00000 0.04419 0.04416 5.24485 R10 4.49493 0.00045 0.00000 0.02582 0.02582 4.52075 R11 2.03302 0.00000 0.00000 0.00062 0.00062 2.03364 R12 2.02884 0.00011 0.00000 0.00075 0.00075 2.02959 R13 3.81938 -0.00026 0.00000 0.00111 0.00114 3.82051 R14 4.50640 0.00026 0.00000 0.00816 0.00818 4.51458 R15 4.50665 0.00026 0.00000 0.00772 0.00774 4.51439 R16 2.03195 0.00028 0.00000 0.00091 0.00091 2.03286 R17 2.62005 0.00086 0.00000 0.00456 0.00453 2.62458 R18 2.62407 0.00119 0.00000 0.00082 0.00081 2.62488 R19 2.03260 0.00014 0.00000 0.00074 0.00074 2.03334 R20 2.02760 0.00017 0.00000 0.00299 0.00304 2.03063 R21 2.03302 -0.00001 0.00000 0.00062 0.00062 2.03364 R22 2.02886 0.00010 0.00000 0.00076 0.00076 2.02962 A1 2.06995 -0.00021 0.00000 -0.00763 -0.00779 2.06215 A2 2.06586 0.00010 0.00000 -0.00252 -0.00270 2.06315 A3 1.53314 -0.00025 0.00000 -0.01953 -0.01953 1.51361 A4 2.10217 0.00001 0.00000 0.00130 0.00121 2.10338 A5 1.86909 -0.00003 0.00000 -0.00250 -0.00256 1.86653 A6 2.08181 0.00000 0.00000 -0.00543 -0.00549 2.07632 A7 2.07633 -0.00007 0.00000 -0.00259 -0.00275 2.07358 A8 1.77434 0.00000 0.00000 0.00372 0.00370 1.77804 A9 1.99014 0.00002 0.00000 -0.00323 -0.00327 1.98686 A10 1.75673 -0.00004 0.00000 -0.00286 -0.00289 1.75384 A11 1.49883 -0.00002 0.00000 -0.00620 -0.00614 1.49269 A12 2.12848 0.00012 0.00000 0.01649 0.01644 2.14492 A13 1.30016 -0.00003 0.00000 -0.02027 -0.02023 1.27993 A14 2.08105 -0.00011 0.00000 -0.00508 -0.00508 2.07597 A15 2.07171 0.00019 0.00000 0.00471 0.00469 2.07640 A16 1.77662 0.00004 0.00000 0.00124 0.00126 1.77788 A17 1.57654 0.00018 0.00000 0.00490 0.00491 1.58146 A18 1.98827 -0.00022 0.00000 -0.00103 -0.00103 1.98724 A19 1.75968 -0.00005 0.00000 -0.00211 -0.00213 1.75754 A20 1.49929 -0.00020 0.00000 -0.00669 -0.00668 1.49261 A21 2.13478 0.00019 0.00000 0.00180 0.00174 2.13652 A22 1.53297 -0.00024 0.00000 -0.01962 -0.01962 1.51335 A23 1.86898 -0.00003 0.00000 -0.00225 -0.00231 1.86667 A24 2.06976 -0.00020 0.00000 -0.00743 -0.00760 2.06216 A25 2.06598 0.00009 0.00000 -0.00255 -0.00274 2.06325 A26 2.10224 0.00001 0.00000 0.00106 0.00097 2.10321 A27 1.77412 0.00000 0.00000 0.00401 0.00399 1.77811 A28 1.75669 -0.00004 0.00000 -0.00312 -0.00316 1.75353 A29 1.49874 -0.00002 0.00000 -0.00649 -0.00643 1.49231 A30 2.12885 0.00011 0.00000 0.01663 0.01658 2.14543 A31 2.08167 0.00000 0.00000 -0.00527 -0.00533 2.07634 A32 2.07653 -0.00007 0.00000 -0.00295 -0.00311 2.07342 A33 1.99007 0.00002 0.00000 -0.00312 -0.00316 1.98691 A34 1.29985 -0.00004 0.00000 -0.02026 -0.02023 1.27962 A35 1.77679 0.00002 0.00000 0.00109 0.00111 1.77790 A36 1.75948 -0.00004 0.00000 -0.00213 -0.00216 1.75733 A37 1.57673 0.00016 0.00000 0.00472 0.00473 1.58146 A38 1.49916 -0.00019 0.00000 -0.00677 -0.00676 1.49240 A39 2.13459 0.00020 0.00000 0.00212 0.00205 2.13664 A40 2.08114 -0.00011 0.00000 -0.00512 -0.00512 2.07602 A41 2.07169 0.00019 0.00000 0.00471 0.00470 2.07638 A42 1.98829 -0.00021 0.00000 -0.00103 -0.00102 1.98727 D1 0.29299 0.00022 0.00000 0.02264 0.02256 0.31555 D2 2.86824 0.00013 0.00000 0.00008 0.00003 2.86827 D3 -1.61637 0.00027 0.00000 0.02590 0.02590 -1.59046 D4 3.11099 -0.00012 0.00000 -0.00858 -0.00861 3.10238 D5 -0.59694 -0.00021 0.00000 -0.03114 -0.03114 -0.62808 D6 1.20164 -0.00007 0.00000 -0.00532 -0.00526 1.19637 D7 -0.29279 -0.00032 0.00000 -0.02252 -0.02254 -0.31533 D8 -2.85379 -0.00001 0.00000 -0.01960 -0.01960 -2.87339 D9 1.62138 -0.00040 0.00000 -0.02641 -0.02644 1.59494 D10 1.19927 -0.00045 0.00000 -0.02725 -0.02726 1.17201 D11 -3.11153 0.00008 0.00000 0.00956 0.00957 -3.10196 D12 0.61065 0.00039 0.00000 0.01248 0.01251 0.62316 D13 -1.19737 0.00000 0.00000 0.00567 0.00567 -1.19170 D14 -1.61947 -0.00005 0.00000 0.00483 0.00485 -1.61463 D15 -1.98512 -0.00004 0.00000 0.00325 0.00323 -1.98189 D16 1.73706 0.00027 0.00000 0.00618 0.00617 1.74323 D17 -0.07096 -0.00012 0.00000 -0.00063 -0.00067 -0.07163 D18 -0.49306 -0.00017 0.00000 -0.00147 -0.00149 -0.49456 D19 3.08574 -0.00013 0.00000 0.00418 0.00419 3.08993 D20 -1.11937 -0.00012 0.00000 -0.00525 -0.00526 -1.12462 D21 1.37476 -0.00002 0.00000 0.01499 0.01493 1.38969 D22 -2.30482 -0.00011 0.00000 -0.00714 -0.00720 -2.31201 D23 -0.54768 -0.00006 0.00000 -0.00815 -0.00827 -0.55595 D24 -0.96789 0.00001 0.00000 0.00463 0.00448 -0.96341 D25 -3.11716 0.00002 0.00000 0.01005 0.00998 -3.10717 D26 -3.11740 0.00002 0.00000 0.01023 0.01016 -3.10724 D27 1.01652 0.00004 0.00000 0.01565 0.01567 1.03218 D28 3.08550 -0.00012 0.00000 0.00478 0.00480 3.09030 D29 -1.11955 -0.00011 0.00000 -0.00467 -0.00468 -1.12423 D30 0.95660 -0.00004 0.00000 -0.00193 -0.00193 0.95468 D31 3.10731 -0.00017 0.00000 -0.00789 -0.00789 3.09942 D32 3.10722 -0.00016 0.00000 -0.00778 -0.00778 3.09945 D33 -1.02526 -0.00029 0.00000 -0.01373 -0.01374 -1.03899 D34 -1.61649 0.00028 0.00000 0.02637 0.02637 -1.59012 D35 0.29261 0.00023 0.00000 0.02304 0.02296 0.31557 D36 2.86784 0.00014 0.00000 0.00035 0.00030 2.86814 D37 1.20155 -0.00007 0.00000 -0.00510 -0.00505 1.19650 D38 3.11066 -0.00012 0.00000 -0.00843 -0.00846 3.10219 D39 -0.59730 -0.00020 0.00000 -0.03112 -0.03112 -0.62842 D40 -0.07088 -0.00012 0.00000 -0.00085 -0.00089 -0.07177 D41 -0.49295 -0.00017 0.00000 -0.00174 -0.00176 -0.49471 D42 -1.98496 -0.00005 0.00000 0.00318 0.00315 -1.98180 D43 1.73705 0.00027 0.00000 0.00617 0.00616 1.74321 D44 1.62124 -0.00039 0.00000 -0.02660 -0.02663 1.59461 D45 1.19916 -0.00044 0.00000 -0.02748 -0.02750 1.17167 D46 -0.29284 -0.00032 0.00000 -0.02257 -0.02258 -0.31542 D47 -2.85402 0.00000 0.00000 -0.01958 -0.01958 -2.87359 D48 -1.19749 0.00001 0.00000 0.00570 0.00569 -1.19180 D49 -1.61957 -0.00005 0.00000 0.00481 0.00483 -1.61474 D50 -3.11157 0.00008 0.00000 0.00972 0.00974 -3.10183 D51 0.61044 0.00040 0.00000 0.01272 0.01274 0.62318 D52 -0.54768 -0.00005 0.00000 -0.00818 -0.00830 -0.55599 D53 1.37476 -0.00002 0.00000 0.01529 0.01522 1.38998 D54 -2.30487 -0.00011 0.00000 -0.00694 -0.00700 -2.31187 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.026372 0.001800 NO RMS Displacement 0.006952 0.001200 NO Predicted change in Energy=-1.322903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109709 1.168192 0.683521 2 1 0 0.219040 2.084961 1.235618 3 6 0 -1.172857 0.677878 0.474861 4 1 0 -2.010756 1.341849 0.596665 5 1 0 -1.322820 -0.077745 -0.274307 6 6 0 1.211274 0.328315 0.580632 7 1 0 2.190352 0.726240 0.783545 8 1 0 1.203717 -0.451431 -0.157908 9 6 0 -0.324455 -1.369357 1.970276 10 1 0 -0.438756 -2.285240 1.417719 11 6 0 -1.422357 -0.525037 2.073673 12 1 0 -2.403168 -0.918462 1.871194 13 1 0 -1.410529 0.250814 2.817045 14 6 0 0.960262 -0.884172 2.178835 15 1 0 1.795427 -1.551660 2.056070 16 1 0 1.115539 -0.126448 2.924008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075747 0.000000 3 C 1.388856 2.120381 0.000000 4 H 2.129335 2.435666 1.075997 0.000000 5 H 2.126483 3.055242 1.074573 1.801970 0.000000 6 C 1.389037 2.121164 2.411941 3.377718 2.705076 7 H 2.129413 2.436506 3.377691 4.250083 3.756038 8 H 2.127918 3.056925 2.706259 3.757402 2.556674 9 C 2.878087 3.573153 2.673428 3.475781 2.775454 10 H 3.572961 4.423179 3.194988 4.037461 2.918485 11 C 2.673345 3.195092 2.016297 2.452148 2.392277 12 H 3.475520 4.037386 2.451880 2.624390 2.545021 13 H 2.775721 2.918990 2.392634 2.545725 3.110000 14 C 2.677985 3.202315 3.145429 4.035515 3.446838 15 H 3.481829 4.047611 4.035068 4.998929 4.162517 16 H 2.776251 2.923132 3.447030 4.164870 4.022087 6 7 8 9 10 6 C 0.000000 7 H 1.076156 0.000000 8 H 1.074013 1.801858 0.000000 9 C 2.677996 3.481970 2.776161 0.000000 10 H 3.202184 4.047641 2.922871 1.075745 0.000000 11 C 3.145377 4.035070 3.446976 1.388868 2.120392 12 H 4.035368 4.998845 4.164732 2.129359 2.435700 13 H 3.446940 4.162630 4.022161 2.126388 3.055164 14 C 2.021728 2.460362 2.388913 1.389029 2.121212 15 H 2.460174 2.638961 2.542110 2.129436 2.436638 16 H 2.389014 2.542417 3.100258 2.127912 3.056979 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074564 1.801992 0.000000 14 C 2.411828 3.377644 2.704839 0.000000 15 H 3.377632 4.250096 3.755816 1.076156 0.000000 16 H 2.706078 3.757260 2.556322 1.074029 1.801887 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 1.412117 -0.000771 -0.276978 2 1 0 1.804607 -0.003197 -1.278565 3 6 0 0.974711 -1.205354 0.258348 4 1 0 1.297979 -2.125509 -0.196166 5 1 0 0.822298 -1.275326 1.319754 6 6 0 0.977893 1.206583 0.255161 7 1 0 1.303561 2.124566 -0.202397 8 1 0 0.820512 1.281343 1.314947 9 6 0 -1.412141 -0.001275 0.277054 10 1 0 -1.804367 -0.003909 1.278742 11 6 0 -0.974244 -1.205638 -0.258400 12 1 0 -1.296919 -2.125975 0.196167 13 1 0 -0.822237 -1.275394 -1.319868 14 6 0 -0.978361 1.206184 -0.255185 15 1 0 -1.304171 2.124111 0.202386 16 1 0 -0.821114 1.280923 -1.315008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927763 4.0374306 2.4733426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8247473583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619317191 A.U. after 11 cycles Convg = 0.2611D-08 -V/T = 2.0017 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 0.001202331 0.000039762 0.000070142 2 1 0.000120872 0.000061439 0.000043230 3 6 -0.000943214 -0.000536005 0.000131138 4 1 -0.000033176 0.000032949 -0.000198737 5 1 -0.000117506 0.000079884 0.000241336 6 6 -0.000108752 0.000591992 -0.000431784 7 1 -0.000053226 -0.000247465 0.000079088 8 1 -0.000024596 0.000119842 -0.000291361 9 6 0.001123850 -0.000361072 0.000014809 10 1 0.000109138 -0.000097210 -0.000031622 11 6 -0.000751338 0.000755483 -0.000192609 12 1 -0.000059084 -0.000024635 0.000211303 13 1 -0.000123437 -0.000017473 -0.000266932 14 6 -0.000284654 -0.000533559 0.000414450 15 1 0.000025629 0.000247102 -0.000068772 16 1 -0.000082835 -0.000111033 0.000276322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202331 RMS 0.000379937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000913151 RMS 0.000155395 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03285 0.00316 0.00843 0.01095 0.01230 Eigenvalues --- 0.01381 0.01385 0.01662 0.01707 0.01923 Eigenvalues --- 0.01987 0.02021 0.02305 0.02619 0.02753 Eigenvalues --- 0.02768 0.02991 0.04557 0.04873 0.05370 Eigenvalues --- 0.06457 0.07235 0.09094 0.09128 0.10128 Eigenvalues --- 0.10720 0.11549 0.11780 0.26268 0.26592 Eigenvalues --- 0.28509 0.29516 0.32195 0.38404 0.38999 Eigenvalues --- 0.40209 0.40250 0.40294 0.40327 0.41403 Eigenvalues --- 0.43069 0.50172 Eigenvectors required to have negative eigenvalues: R7 R13 A21 A39 A30 1 0.40221 -0.39201 0.18004 0.17960 -0.17595 A12 D12 D47 D8 D51 1 -0.17544 0.14743 0.14602 0.14587 0.14446 RFO step: Lambda0=2.848644238D-06 Lambda=-3.04535363D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298524 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00009 0.00000 0.00021 0.00021 2.03308 R2 2.62456 0.00091 0.00000 0.00397 0.00397 2.62853 R3 2.62490 -0.00030 0.00000 -0.00121 -0.00121 2.62369 R4 5.24535 0.00020 0.00000 0.00430 0.00431 5.24966 R5 2.03334 0.00002 0.00000 0.00018 0.00018 2.03352 R6 2.03065 -0.00017 0.00000 -0.00039 -0.00038 2.03026 R7 3.81025 -0.00016 0.00000 0.00083 0.00082 3.81107 R8 4.52142 -0.00016 0.00000 -0.00454 -0.00455 4.51688 R9 5.24485 0.00020 0.00000 0.00493 0.00494 5.24978 R10 4.52075 -0.00015 0.00000 -0.00315 -0.00315 4.51760 R11 2.03364 -0.00013 0.00000 -0.00037 -0.00037 2.03327 R12 2.02959 0.00003 0.00000 0.00052 0.00052 2.03011 R13 3.82051 0.00017 0.00000 0.00187 0.00187 3.82238 R14 4.51458 0.00020 0.00000 0.01159 0.01159 4.52617 R15 4.51439 0.00021 0.00000 0.01179 0.01179 4.52618 R16 2.03286 0.00009 0.00000 0.00022 0.00022 2.03309 R17 2.62458 0.00091 0.00000 0.00381 0.00381 2.62839 R18 2.62488 -0.00030 0.00000 -0.00115 -0.00115 2.62373 R19 2.03334 0.00002 0.00000 0.00019 0.00019 2.03353 R20 2.03063 -0.00016 0.00000 -0.00047 -0.00046 2.03017 R21 2.03364 -0.00013 0.00000 -0.00037 -0.00037 2.03327 R22 2.02962 0.00002 0.00000 0.00049 0.00049 2.03011 A1 2.06215 0.00003 0.00000 -0.00092 -0.00092 2.06123 A2 2.06315 -0.00002 0.00000 0.00052 0.00052 2.06368 A3 1.51361 0.00003 0.00000 -0.00135 -0.00135 1.51226 A4 2.10338 -0.00002 0.00000 -0.00041 -0.00041 2.10297 A5 1.86653 0.00010 0.00000 0.00220 0.00220 1.86872 A6 2.07632 0.00007 0.00000 -0.00068 -0.00068 2.07564 A7 2.07358 -0.00004 0.00000 0.00287 0.00287 2.07645 A8 1.77804 -0.00006 0.00000 0.00039 0.00038 1.77841 A9 1.98686 -0.00002 0.00000 -0.00348 -0.00347 1.98339 A10 1.75384 -0.00001 0.00000 0.00396 0.00396 1.75780 A11 1.49269 0.00003 0.00000 0.00124 0.00124 1.49393 A12 2.14492 0.00003 0.00000 -0.00223 -0.00225 2.14267 A13 1.27993 0.00009 0.00000 -0.00045 -0.00047 1.27946 A14 2.07597 0.00007 0.00000 0.00151 0.00151 2.07748 A15 2.07640 -0.00009 0.00000 -0.00150 -0.00150 2.07490 A16 1.77788 0.00005 0.00000 -0.00109 -0.00109 1.77679 A17 1.58146 0.00000 0.00000 -0.00240 -0.00240 1.57906 A18 1.98724 0.00004 0.00000 -0.00063 -0.00062 1.98662 A19 1.75754 -0.00010 0.00000 -0.00350 -0.00350 1.75404 A20 1.49261 -0.00001 0.00000 -0.00056 -0.00056 1.49205 A21 2.13652 0.00002 0.00000 0.00468 0.00467 2.14119 A22 1.51335 0.00003 0.00000 -0.00114 -0.00114 1.51222 A23 1.86667 0.00010 0.00000 0.00183 0.00183 1.86850 A24 2.06216 0.00004 0.00000 -0.00105 -0.00105 2.06111 A25 2.06325 -0.00003 0.00000 0.00027 0.00027 2.06351 A26 2.10321 -0.00001 0.00000 0.00003 0.00003 2.10324 A27 1.77811 -0.00007 0.00000 0.00016 0.00015 1.77826 A28 1.75353 0.00000 0.00000 0.00433 0.00433 1.75786 A29 1.49231 0.00004 0.00000 0.00177 0.00177 1.49408 A30 2.14543 0.00002 0.00000 -0.00321 -0.00322 2.14220 A31 2.07634 0.00007 0.00000 -0.00074 -0.00074 2.07560 A32 2.07342 -0.00003 0.00000 0.00339 0.00340 2.07682 A33 1.98691 -0.00002 0.00000 -0.00357 -0.00357 1.98334 A34 1.27962 0.00009 0.00000 0.00011 0.00009 1.27971 A35 1.77790 0.00005 0.00000 -0.00109 -0.00109 1.77680 A36 1.75733 -0.00009 0.00000 -0.00318 -0.00318 1.75415 A37 1.58146 -0.00001 0.00000 -0.00238 -0.00238 1.57908 A38 1.49240 0.00000 0.00000 -0.00025 -0.00025 1.49215 A39 2.13664 0.00002 0.00000 0.00455 0.00454 2.14118 A40 2.07602 0.00007 0.00000 0.00140 0.00140 2.07742 A41 2.07638 -0.00010 0.00000 -0.00148 -0.00148 2.07490 A42 1.98727 0.00004 0.00000 -0.00065 -0.00065 1.98662 D1 0.31555 0.00009 0.00000 0.00671 0.00671 0.32225 D2 2.86827 0.00011 0.00000 0.00323 0.00323 2.87150 D3 -1.59046 0.00012 0.00000 0.00192 0.00192 -1.58854 D4 3.10238 0.00008 0.00000 0.00427 0.00427 3.10666 D5 -0.62808 0.00010 0.00000 0.00080 0.00080 -0.62728 D6 1.19637 0.00010 0.00000 -0.00052 -0.00052 1.19586 D7 -0.31533 0.00011 0.00000 -0.00097 -0.00097 -0.31630 D8 -2.87339 0.00008 0.00000 0.00036 0.00036 -2.87303 D9 1.59494 0.00005 0.00000 -0.00532 -0.00532 1.58961 D10 1.17201 0.00009 0.00000 -0.00299 -0.00299 1.16902 D11 -3.10196 0.00011 0.00000 0.00175 0.00176 -3.10021 D12 0.62316 0.00008 0.00000 0.00309 0.00309 0.62625 D13 -1.19170 0.00005 0.00000 -0.00260 -0.00260 -1.19430 D14 -1.61463 0.00010 0.00000 -0.00027 -0.00027 -1.61490 D15 -1.98189 0.00002 0.00000 -0.00080 -0.00080 -1.98269 D16 1.74323 -0.00001 0.00000 0.00053 0.00053 1.74376 D17 -0.07163 -0.00004 0.00000 -0.00515 -0.00515 -0.07678 D18 -0.49456 0.00001 0.00000 -0.00282 -0.00282 -0.49738 D19 3.08993 0.00004 0.00000 0.00695 0.00696 3.09689 D20 -1.12462 0.00004 0.00000 0.00730 0.00730 -1.11732 D21 1.38969 -0.00021 0.00000 -0.00185 -0.00185 1.38784 D22 -2.31201 -0.00016 0.00000 -0.00438 -0.00438 -2.31640 D23 -0.55595 -0.00012 0.00000 -0.00659 -0.00658 -0.56254 D24 -0.96341 0.00003 0.00000 0.00395 0.00395 -0.95946 D25 -3.10717 -0.00002 0.00000 0.00310 0.00309 -3.10408 D26 -3.10724 -0.00002 0.00000 0.00308 0.00308 -3.10416 D27 1.03218 -0.00007 0.00000 0.00223 0.00222 1.03441 D28 3.09030 0.00004 0.00000 0.00610 0.00611 3.09640 D29 -1.12423 0.00003 0.00000 0.00621 0.00621 -1.11801 D30 0.95468 0.00008 0.00000 0.00504 0.00503 0.95971 D31 3.09942 0.00013 0.00000 0.00499 0.00498 3.10441 D32 3.09945 0.00013 0.00000 0.00498 0.00498 3.10442 D33 -1.03899 0.00019 0.00000 0.00493 0.00493 -1.03406 D34 -1.59012 0.00011 0.00000 0.00144 0.00145 -1.58868 D35 0.31557 0.00009 0.00000 0.00651 0.00650 0.32207 D36 2.86814 0.00012 0.00000 0.00367 0.00367 2.87181 D37 1.19650 0.00010 0.00000 -0.00085 -0.00084 1.19566 D38 3.10219 0.00008 0.00000 0.00422 0.00422 3.10641 D39 -0.62842 0.00011 0.00000 0.00138 0.00138 -0.62704 D40 -0.07177 -0.00003 0.00000 -0.00473 -0.00473 -0.07650 D41 -0.49471 0.00001 0.00000 -0.00239 -0.00239 -0.49710 D42 -1.98180 0.00002 0.00000 -0.00073 -0.00073 -1.98253 D43 1.74321 -0.00001 0.00000 0.00083 0.00083 1.74404 D44 1.59461 0.00005 0.00000 -0.00494 -0.00495 1.58966 D45 1.17167 0.00010 0.00000 -0.00260 -0.00260 1.16906 D46 -0.31542 0.00011 0.00000 -0.00095 -0.00094 -0.31637 D47 -2.87359 0.00008 0.00000 0.00061 0.00062 -2.87298 D48 -1.19180 0.00005 0.00000 -0.00239 -0.00239 -1.19419 D49 -1.61474 0.00010 0.00000 -0.00005 -0.00005 -1.61479 D50 -3.10183 0.00011 0.00000 0.00161 0.00161 -3.10022 D51 0.62318 0.00008 0.00000 0.00317 0.00317 0.62635 D52 -0.55599 -0.00012 0.00000 -0.00656 -0.00655 -0.56253 D53 1.38998 -0.00022 0.00000 -0.00248 -0.00249 1.38749 D54 -2.31187 -0.00017 0.00000 -0.00442 -0.00442 -2.31629 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.010878 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-1.381908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111978 1.168074 0.683376 2 1 0 0.222266 2.083282 1.238085 3 6 0 -1.173400 0.678888 0.475373 4 1 0 -2.009650 1.345531 0.594747 5 1 0 -1.328002 -0.076478 -0.272818 6 6 0 1.211452 0.326733 0.578760 7 1 0 2.191753 0.720869 0.782118 8 1 0 1.201463 -0.450413 -0.162889 9 6 0 -0.322302 -1.369687 1.970801 10 1 0 -0.434998 -2.284554 1.416004 11 6 0 -1.423290 -0.525948 2.073226 12 1 0 -2.403405 -0.922705 1.873367 13 1 0 -1.416285 0.251604 2.814524 14 6 0 0.960855 -0.882660 2.180618 15 1 0 1.798102 -1.547172 2.057613 16 1 0 1.113085 -0.126664 2.928541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.390958 2.121776 0.000000 4 H 2.130880 2.437131 1.076094 0.000000 5 H 2.129967 3.057895 1.074369 1.799840 0.000000 6 C 1.388395 2.121005 2.412927 3.378417 2.708614 7 H 2.129603 2.437817 3.379365 4.251717 3.759964 8 H 2.126650 3.056332 2.706043 3.756418 2.559317 9 C 2.878592 3.571613 2.675319 3.480385 2.778065 10 H 3.571634 4.420593 3.195624 4.041226 2.919790 11 C 2.675526 3.195840 2.016732 2.456043 2.390611 12 H 3.480601 4.041496 2.456094 2.633402 2.545329 13 H 2.778002 2.919769 2.390228 2.544831 3.105980 14 C 2.677281 3.198545 3.146638 4.037786 3.450817 15 H 3.479095 4.041668 4.035920 5.000668 4.167298 16 H 2.778368 2.921483 3.448907 4.167185 4.026180 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074290 1.801559 0.000000 9 C 2.677316 3.479062 2.778409 0.000000 10 H 3.198530 4.041560 2.921469 1.075863 0.000000 11 C 3.146801 4.036094 3.448948 1.390885 2.121640 12 H 4.037857 5.000764 4.167070 2.130793 2.436892 13 H 3.450983 4.167592 4.026216 2.130083 3.057921 14 C 2.022716 2.458093 2.395152 1.388420 2.120930 15 H 2.458188 2.631703 2.547447 2.129589 2.437648 16 H 2.395144 2.547346 3.109592 2.126666 3.056275 11 12 13 14 15 11 C 0.000000 12 H 1.076097 0.000000 13 H 1.074318 1.799773 0.000000 14 C 2.413073 3.378498 2.709093 0.000000 15 H 3.379424 4.251655 3.760425 1.075960 0.000000 16 H 2.706325 3.756698 2.560039 1.074287 1.801557 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 1.412218 -0.000247 -0.278023 2 1 0 1.801228 -0.001775 -1.281088 3 6 0 0.974191 -1.207325 0.256635 4 1 0 1.300039 -2.126664 -0.197916 5 1 0 0.821498 -1.281706 1.317494 6 6 0 0.979160 1.205597 0.256807 7 1 0 1.302272 2.125052 -0.199143 8 1 0 0.826271 1.277607 1.317721 9 6 0 -1.412188 0.001839 0.277876 10 1 0 -1.801225 0.000933 1.280936 11 6 0 -0.976141 -1.205952 -0.256601 12 1 0 -1.303404 -2.124682 0.198173 13 1 0 -0.823150 -1.280986 -1.317319 14 6 0 -0.977268 1.207121 -0.256774 15 1 0 -1.299095 2.126971 0.199290 16 1 0 -0.824263 1.279054 -1.317673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878305 4.0354444 2.4717372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7410164923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619321595 A.U. after 10 cycles Convg = 0.6618D-08 -V/T = 2.0017 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 -0.000440339 -0.000422894 -0.000035863 2 1 0.000092557 0.000049498 -0.000124935 3 6 -0.000055207 -0.000321661 0.000605639 4 1 0.000033784 0.000026040 0.000189700 5 1 0.000386465 0.000064650 -0.000099150 6 6 -0.000004557 0.000837051 -0.000660776 7 1 0.000016923 -0.000009626 0.000055992 8 1 -0.000036038 -0.000144082 0.000251777 9 6 -0.000230259 0.000476169 -0.000000475 10 1 0.000058144 -0.000076632 0.000137033 11 6 0.000060561 0.000363636 -0.000669520 12 1 0.000043425 -0.000038146 -0.000185274 13 1 0.000361027 -0.000173961 0.000182020 14 6 -0.000342204 -0.000784422 0.000664474 15 1 0.000024387 0.000006481 -0.000059201 16 1 0.000031329 0.000147899 -0.000251442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837051 RMS 0.000312547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398161 RMS 0.000116006 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03001 -0.00197 0.00846 0.01226 0.01262 Eigenvalues --- 0.01379 0.01385 0.01676 0.01707 0.01922 Eigenvalues --- 0.01985 0.02021 0.02189 0.02654 0.02766 Eigenvalues --- 0.02930 0.03295 0.04870 0.05322 0.05554 Eigenvalues --- 0.06452 0.07238 0.09114 0.09372 0.10138 Eigenvalues --- 0.10715 0.11543 0.11809 0.26279 0.26719 Eigenvalues --- 0.28605 0.29477 0.32173 0.38405 0.38998 Eigenvalues --- 0.40209 0.40250 0.40293 0.40331 0.41411 Eigenvalues --- 0.43071 0.50472 Eigenvectors required to have negative eigenvalues: R13 R7 D8 D47 A12 1 -0.40586 0.40361 0.17305 0.17016 -0.16459 A30 R15 R14 D16 D43 1 -0.15446 -0.15008 -0.14889 0.14297 0.13872 RFO step: Lambda0=1.337046786D-05 Lambda=-1.96818718D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.07152409 RMS(Int)= 0.00378357 Iteration 2 RMS(Cart)= 0.00325160 RMS(Int)= 0.00179762 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00179762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 0.00050 0.00050 2.03358 R2 2.62853 -0.00035 0.00000 -0.03588 -0.03360 2.59493 R3 2.62369 -0.00025 0.00000 0.01653 0.01820 2.64189 R4 5.24966 -0.00013 0.00000 0.12254 0.11813 5.36780 R5 2.03352 0.00001 0.00000 -0.00001 -0.00001 2.03352 R6 2.03026 0.00003 0.00000 0.00629 0.00523 2.03549 R7 3.81107 -0.00033 0.00000 0.02216 0.02200 3.83307 R8 4.51688 -0.00007 0.00000 -0.03650 -0.03368 4.48320 R9 5.24978 -0.00012 0.00000 0.12695 0.12252 5.37231 R10 4.51760 -0.00009 0.00000 -0.03850 -0.03572 4.48188 R11 2.03327 0.00002 0.00000 -0.00037 -0.00037 2.03290 R12 2.03011 -0.00004 0.00000 0.00318 0.00423 2.03435 R13 3.82238 0.00040 0.00000 -0.01318 -0.01401 3.80837 R14 4.52617 0.00005 0.00000 0.07560 0.07622 4.60239 R15 4.52618 0.00004 0.00000 0.07692 0.07751 4.60369 R16 2.03309 -0.00001 0.00000 0.00045 0.00045 2.03354 R17 2.62839 -0.00031 0.00000 -0.03477 -0.03245 2.59594 R18 2.62373 -0.00027 0.00000 0.01587 0.01751 2.64124 R19 2.03353 0.00001 0.00000 -0.00008 -0.00008 2.03345 R20 2.03017 0.00004 0.00000 0.00682 0.00571 2.03588 R21 2.03327 0.00002 0.00000 -0.00034 -0.00034 2.03293 R22 2.03011 -0.00004 0.00000 0.00301 0.00406 2.03417 A1 2.06123 0.00010 0.00000 0.00419 0.00431 2.06554 A2 2.06368 -0.00012 0.00000 -0.01348 -0.01260 2.05108 A3 1.51226 0.00006 0.00000 0.05083 0.05072 1.56298 A4 2.10297 0.00002 0.00000 0.00021 -0.00178 2.10119 A5 1.86872 -0.00002 0.00000 -0.01860 -0.02153 1.84720 A6 2.07564 0.00000 0.00000 0.00645 0.00775 2.08338 A7 2.07645 -0.00021 0.00000 -0.03812 -0.03660 2.03985 A8 1.77841 0.00010 0.00000 0.03946 0.03456 1.81298 A9 1.98339 0.00014 0.00000 0.02609 0.02388 2.00727 A10 1.75780 -0.00007 0.00000 0.00430 0.00556 1.76336 A11 1.49393 -0.00003 0.00000 -0.03193 -0.03053 1.46340 A12 2.14267 0.00014 0.00000 -0.03355 -0.03361 2.10907 A13 1.27946 -0.00009 0.00000 -0.02098 -0.02336 1.25610 A14 2.07748 0.00000 0.00000 -0.00231 -0.00347 2.07401 A15 2.07490 0.00014 0.00000 0.01116 0.01378 2.08868 A16 1.77679 -0.00008 0.00000 -0.02737 -0.03202 1.74477 A17 1.57906 -0.00004 0.00000 -0.06939 -0.07136 1.50770 A18 1.98662 -0.00003 0.00000 -0.00385 -0.00454 1.98208 A19 1.75404 0.00004 0.00000 -0.03038 -0.02874 1.72530 A20 1.49205 0.00001 0.00000 0.01411 0.01603 1.50808 A21 2.14119 -0.00019 0.00000 0.04786 0.04587 2.18706 A22 1.51222 0.00006 0.00000 0.05337 0.05330 1.56552 A23 1.86850 -0.00002 0.00000 -0.01646 -0.01950 1.84900 A24 2.06111 0.00010 0.00000 0.00433 0.00452 2.06562 A25 2.06351 -0.00011 0.00000 -0.01169 -0.01082 2.05270 A26 2.10324 0.00001 0.00000 -0.00066 -0.00263 2.10061 A27 1.77826 0.00010 0.00000 0.04120 0.03634 1.81460 A28 1.75786 -0.00007 0.00000 0.00632 0.00750 1.76536 A29 1.49408 -0.00004 0.00000 -0.03058 -0.02921 1.46488 A30 2.14220 0.00015 0.00000 -0.03239 -0.03242 2.10978 A31 2.07560 -0.00001 0.00000 0.00628 0.00753 2.08313 A32 2.07682 -0.00022 0.00000 -0.04110 -0.03962 2.03720 A33 1.98334 0.00014 0.00000 0.02654 0.02434 2.00769 A34 1.27971 -0.00010 0.00000 -0.02103 -0.02342 1.25630 A35 1.77680 -0.00008 0.00000 -0.02878 -0.03348 1.74333 A36 1.75415 0.00003 0.00000 -0.02841 -0.02675 1.72740 A37 1.57908 -0.00004 0.00000 -0.07048 -0.07249 1.50659 A38 1.49215 0.00001 0.00000 0.01591 0.01780 1.50995 A39 2.14118 -0.00019 0.00000 0.04700 0.04500 2.18619 A40 2.07742 0.00000 0.00000 -0.00249 -0.00364 2.07378 A41 2.07490 0.00015 0.00000 0.01143 0.01407 2.08897 A42 1.98662 -0.00003 0.00000 -0.00380 -0.00452 1.98210 D1 0.32225 -0.00003 0.00000 -0.01822 -0.01851 0.30375 D2 2.87150 -0.00012 0.00000 -0.01971 -0.01961 2.85189 D3 -1.58854 0.00000 0.00000 -0.05223 -0.05238 -1.64092 D4 3.10666 -0.00005 0.00000 -0.04919 -0.05112 3.05554 D5 -0.62728 -0.00014 0.00000 -0.05068 -0.05222 -0.67950 D6 1.19586 -0.00002 0.00000 -0.08320 -0.08499 1.11087 D7 -0.31630 0.00006 0.00000 -0.03033 -0.03019 -0.34649 D8 -2.87303 -0.00014 0.00000 -0.03829 -0.03945 -2.91248 D9 1.58961 0.00006 0.00000 -0.08632 -0.08661 1.50300 D10 1.16902 0.00005 0.00000 -0.05270 -0.05137 1.11764 D11 -3.10021 0.00004 0.00000 -0.00286 -0.00121 -3.10141 D12 0.62625 -0.00016 0.00000 -0.01082 -0.01046 0.61578 D13 -1.19430 0.00004 0.00000 -0.05885 -0.05763 -1.25192 D14 -1.61490 0.00003 0.00000 -0.02523 -0.02238 -1.63728 D15 -1.98269 0.00005 0.00000 -0.07543 -0.07366 -2.05635 D16 1.74376 -0.00015 0.00000 -0.08339 -0.08292 1.66084 D17 -0.07678 0.00005 0.00000 -0.13142 -0.13008 -0.20686 D18 -0.49738 0.00004 0.00000 -0.09780 -0.09484 -0.59222 D19 3.09689 -0.00007 0.00000 0.07435 0.07533 -3.11096 D20 -1.11732 -0.00019 0.00000 0.07447 0.07560 -1.04173 D21 1.38784 0.00019 0.00000 0.00844 0.00733 1.39517 D22 -2.31640 0.00006 0.00000 0.00208 0.00219 -2.31421 D23 -0.56254 0.00020 0.00000 -0.03969 -0.03963 -0.60217 D24 -0.95946 0.00007 0.00000 0.15260 0.15569 -0.80377 D25 -3.10408 0.00006 0.00000 0.12854 0.13043 -2.97364 D26 -3.10416 0.00006 0.00000 0.12974 0.13175 -2.97240 D27 1.03441 0.00006 0.00000 0.10568 0.10650 1.14091 D28 3.09640 -0.00007 0.00000 0.07524 0.07615 -3.11063 D29 -1.11801 -0.00016 0.00000 0.07825 0.07941 -1.03861 D30 0.95971 0.00001 0.00000 0.14300 0.14379 1.10350 D31 3.10441 0.00000 0.00000 0.11959 0.12012 -3.05866 D32 3.10442 0.00000 0.00000 0.11957 0.12013 -3.05863 D33 -1.03406 -0.00001 0.00000 0.09616 0.09646 -0.93760 D34 -1.58868 0.00000 0.00000 -0.05451 -0.05470 -1.64338 D35 0.32207 -0.00002 0.00000 -0.01698 -0.01728 0.30479 D36 2.87181 -0.00013 0.00000 -0.02323 -0.02308 2.84873 D37 1.19566 -0.00002 0.00000 -0.08184 -0.08367 1.11199 D38 3.10641 -0.00004 0.00000 -0.04430 -0.04625 3.06016 D39 -0.62704 -0.00015 0.00000 -0.05056 -0.05204 -0.67909 D40 -0.07650 0.00003 0.00000 -0.13265 -0.13128 -0.20778 D41 -0.49710 0.00003 0.00000 -0.09896 -0.09603 -0.59313 D42 -1.98253 0.00004 0.00000 -0.07805 -0.07627 -2.05880 D43 1.74404 -0.00017 0.00000 -0.08626 -0.08582 1.65823 D44 1.58966 0.00006 0.00000 -0.08268 -0.08296 1.50670 D45 1.16906 0.00005 0.00000 -0.04898 -0.04771 1.12136 D46 -0.31637 0.00007 0.00000 -0.02808 -0.02795 -0.34432 D47 -2.87298 -0.00014 0.00000 -0.03629 -0.03750 -2.91048 D48 -1.19419 0.00004 0.00000 -0.05853 -0.05726 -1.25145 D49 -1.61479 0.00003 0.00000 -0.02483 -0.02201 -1.63680 D50 -3.10022 0.00005 0.00000 -0.00393 -0.00225 -3.10247 D51 0.62635 -0.00016 0.00000 -0.01214 -0.01180 0.61456 D52 -0.56253 0.00020 0.00000 -0.03961 -0.03976 -0.60230 D53 1.38749 0.00020 0.00000 0.01038 0.00917 1.39666 D54 -2.31629 0.00006 0.00000 -0.00061 -0.00062 -2.31691 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.210893 0.001800 NO RMS Displacement 0.072012 0.001200 NO Predicted change in Energy=-3.799927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126175 1.164159 0.673379 2 1 0 0.307329 2.059835 1.241704 3 6 0 -1.171174 0.741864 0.517898 4 1 0 -1.976455 1.430327 0.706347 5 1 0 -1.359263 0.023770 -0.262606 6 6 0 1.185047 0.261914 0.534721 7 1 0 2.189191 0.611338 0.698621 8 1 0 1.118214 -0.530831 -0.190541 9 6 0 -0.307422 -1.370140 1.980770 10 1 0 -0.346620 -2.288543 1.421309 11 6 0 -1.434665 -0.586446 2.028019 12 1 0 -2.386169 -1.014567 1.764859 13 1 0 -1.470485 0.164708 2.799479 14 6 0 0.951096 -0.812698 2.223486 15 1 0 1.820641 -1.441130 2.144287 16 1 0 1.054183 -0.024864 2.949715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076125 0.000000 3 C 1.373179 2.108771 0.000000 4 H 2.119666 2.428694 1.076091 0.000000 5 H 2.093581 3.030848 1.077136 1.816095 0.000000 6 C 1.398028 2.121964 2.404665 3.374869 2.676930 7 H 2.135950 2.436079 3.367751 4.245398 3.722999 8 H 2.145575 3.069269 2.713473 3.771940 2.539817 9 C 2.884432 3.562143 2.710465 3.500348 2.842901 10 H 3.564280 4.400943 3.267936 4.122806 3.034437 11 C 2.708485 3.264298 2.028374 2.471381 2.371710 12 H 3.500007 4.120749 2.473090 2.695519 2.498658 13 H 2.840515 3.029652 2.372406 2.497799 3.067344 14 C 2.644106 3.103189 3.135240 3.987910 3.495439 15 H 3.438360 3.919378 4.044943 4.973015 4.248630 16 H 2.730693 2.796616 3.384349 4.041663 4.018220 6 7 8 9 10 6 C 0.000000 7 H 1.075763 0.000000 8 H 1.076530 1.800597 0.000000 9 C 2.642370 3.435584 2.729738 0.000000 10 H 3.104331 3.919429 2.798813 1.076103 0.000000 11 C 3.132498 4.041574 3.382646 1.373712 2.109282 12 H 3.987006 4.971352 4.042065 2.119961 2.429156 13 H 3.491478 4.243383 4.015639 2.092547 3.029994 14 C 2.015304 2.426102 2.436166 1.397684 2.122657 15 H 2.427970 2.537401 2.602589 2.135516 2.436766 16 H 2.435479 2.600080 3.181401 2.145364 3.069612 11 12 13 14 15 11 C 0.000000 12 H 1.076057 0.000000 13 H 1.077342 1.816482 0.000000 14 C 2.404424 3.374674 2.674162 0.000000 15 H 3.367643 4.245370 3.720148 1.075782 0.000000 16 H 2.712796 3.770864 2.536228 1.076437 1.800551 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 1.415848 0.033318 -0.273379 2 1 0 1.787283 0.110209 -1.280439 3 6 0 1.012734 -1.198355 0.180605 4 1 0 1.327023 -2.083279 -0.344850 5 1 0 0.908915 -1.314376 1.246430 6 6 0 0.937883 1.200517 0.329680 7 1 0 1.240690 2.152324 -0.069866 8 1 0 0.757941 1.216828 1.390939 9 6 0 -1.416012 0.001276 0.273876 10 1 0 -1.791966 0.068348 1.279937 11 6 0 -0.983087 -1.220636 -0.180648 12 1 0 -1.279236 -2.113158 0.342420 13 1 0 -0.877345 -1.331122 -1.247080 14 6 0 -0.966438 1.179117 -0.329526 15 1 0 -1.292719 2.123405 0.069432 16 1 0 -0.786157 1.199401 -1.390566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183024 4.0275138 2.4845941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0952118837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.616940762 A.U. after 12 cycles Convg = 0.3007D-08 -V/T = 2.0015 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 0.010631542 0.001435281 0.005618790 2 1 0.000868510 0.000378506 -0.000544100 3 6 -0.006452908 -0.004417427 -0.013668505 4 1 -0.000355954 -0.001440208 -0.000620522 5 1 -0.003963801 0.001088521 0.002043563 6 6 0.000718340 0.002629201 0.009105085 7 1 0.000339584 0.001394512 -0.001885891 8 1 -0.001402143 0.000728648 0.002074920 9 6 0.009334663 -0.004413604 -0.004541944 10 1 0.000800401 -0.000543998 0.000523951 11 6 -0.005580896 0.005876087 0.013607336 12 1 -0.000003605 0.001579114 0.000478131 13 1 -0.004102659 0.000121779 -0.002591195 14 6 0.000769273 -0.002802328 -0.009250610 15 1 -0.000210180 -0.001325169 0.001792870 16 1 -0.001390167 -0.000288916 -0.002141877 ------------------------------------------------------------------- Cartesian Forces: Max 0.013668505 RMS 0.004640077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010289986 RMS 0.001951650 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 --- -0.02989 -0.00029 0.00838 0.01225 0.01339 Eigenvalues --- 0.01381 0.01415 0.01698 0.01708 0.01918 Eigenvalues --- 0.01982 0.02116 0.02474 0.02749 0.02788 Eigenvalues --- 0.02917 0.03450 0.04851 0.05336 0.05967 Eigenvalues --- 0.06383 0.07215 0.09055 0.09394 0.10117 Eigenvalues --- 0.10612 0.11517 0.11892 0.26294 0.27009 Eigenvalues --- 0.28910 0.29129 0.31884 0.38396 0.38997 Eigenvalues --- 0.40208 0.40249 0.40296 0.40330 0.41415 Eigenvalues --- 0.43098 0.50513 Eigenvectors required to have negative eigenvalues: R7 R13 D8 D47 A12 1 0.41145 -0.40602 0.17239 0.16933 -0.16586 A30 R15 R14 D16 D43 1 -0.15579 -0.15212 -0.15071 0.14084 0.13641 RFO step: Lambda0=1.693787899D-06 Lambda=-4.30339718D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.04200841 RMS(Int)= 0.00212866 Iteration 2 RMS(Cart)= 0.00160335 RMS(Int)= 0.00135043 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00135042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 0.00017 0.00000 -0.00034 -0.00034 2.03324 R2 2.59493 0.01029 0.00000 0.03643 0.03743 2.63237 R3 2.64189 -0.00192 0.00000 -0.01924 -0.01987 2.62202 R4 5.36780 0.00239 0.00000 0.11583 0.11699 5.48479 R5 2.03352 -0.00076 0.00000 0.00065 0.00065 2.03416 R6 2.03549 -0.00289 0.00000 -0.00592 -0.00475 2.03074 R7 3.83307 0.00138 0.00000 0.04675 0.04346 3.87653 R8 4.48320 0.00058 0.00000 0.02403 0.02401 4.50721 R9 5.37231 0.00221 0.00000 0.10992 0.11107 5.48338 R10 4.48188 0.00074 0.00000 0.01912 0.01912 4.50100 R11 2.03290 0.00048 0.00000 0.00003 0.00003 2.03293 R12 2.03435 0.00063 0.00000 -0.00344 -0.00310 2.03125 R13 3.80837 -0.00188 0.00000 -0.00672 -0.00834 3.80003 R14 4.60239 -0.00307 0.00000 -0.04633 -0.04646 4.55593 R15 4.60369 -0.00306 0.00000 -0.04860 -0.04884 4.55485 R16 2.03354 0.00016 0.00000 -0.00042 -0.00042 2.03312 R17 2.59594 0.00991 0.00000 0.03627 0.03728 2.63322 R18 2.64124 -0.00165 0.00000 -0.01919 -0.01981 2.62143 R19 2.03345 -0.00074 0.00000 0.00073 0.00073 2.03419 R20 2.03588 -0.00295 0.00000 -0.00560 -0.00446 2.03142 R21 2.03293 0.00047 0.00000 0.00003 0.00003 2.03296 R22 2.03417 0.00069 0.00000 -0.00319 -0.00289 2.03128 A1 2.06554 0.00027 0.00000 -0.00914 -0.00974 2.05580 A2 2.05108 0.00028 0.00000 0.00951 0.00877 2.05985 A3 1.56298 -0.00024 0.00000 0.03028 0.03030 1.59328 A4 2.10119 -0.00025 0.00000 0.01242 0.01324 2.11443 A5 1.84720 0.00128 0.00000 0.02628 0.02609 1.87329 A6 2.08338 -0.00035 0.00000 -0.02499 -0.02579 2.05759 A7 2.03985 0.00290 0.00000 0.06978 0.07039 2.11024 A8 1.81298 -0.00198 0.00000 -0.01287 -0.01351 1.79947 A9 2.00727 -0.00121 0.00000 -0.02003 -0.02094 1.98633 A10 1.76336 -0.00083 0.00000 -0.01696 -0.01803 1.74533 A11 1.46340 -0.00054 0.00000 -0.06447 -0.06292 1.40048 A12 2.10907 -0.00045 0.00000 -0.03390 -0.03966 2.06941 A13 1.25610 0.00119 0.00000 -0.03005 -0.03272 1.22337 A14 2.07401 0.00014 0.00000 0.01811 0.01827 2.09228 A15 2.08868 -0.00202 0.00000 -0.02432 -0.02480 2.06388 A16 1.74477 0.00174 0.00000 -0.00826 -0.00926 1.73551 A17 1.50770 0.00128 0.00000 -0.03434 -0.03474 1.47297 A18 1.98208 0.00095 0.00000 -0.00311 -0.00325 1.97883 A19 1.72530 0.00097 0.00000 0.05124 0.05069 1.77599 A20 1.50808 0.00101 0.00000 0.08091 0.08096 1.58904 A21 2.18706 -0.00044 0.00000 -0.01665 -0.01853 2.16853 A22 1.56552 -0.00023 0.00000 0.02916 0.02925 1.59477 A23 1.84900 0.00116 0.00000 0.02649 0.02624 1.87524 A24 2.06562 0.00039 0.00000 -0.00696 -0.00757 2.05805 A25 2.05270 0.00017 0.00000 0.00887 0.00812 2.06082 A26 2.10061 -0.00028 0.00000 0.01023 0.01114 2.11176 A27 1.81460 -0.00200 0.00000 -0.01343 -0.01415 1.80045 A28 1.76536 -0.00089 0.00000 -0.01962 -0.02065 1.74471 A29 1.46488 -0.00056 0.00000 -0.06739 -0.06587 1.39901 A30 2.10978 -0.00052 0.00000 -0.03062 -0.03649 2.07329 A31 2.08313 -0.00031 0.00000 -0.02397 -0.02483 2.05830 A32 2.03720 0.00301 0.00000 0.06908 0.06969 2.10689 A33 2.00769 -0.00127 0.00000 -0.01979 -0.02071 1.98697 A34 1.25630 0.00125 0.00000 -0.03221 -0.03479 1.22150 A35 1.74333 0.00187 0.00000 -0.00698 -0.00802 1.73531 A36 1.72740 0.00085 0.00000 0.04747 0.04691 1.77431 A37 1.50659 0.00141 0.00000 -0.03372 -0.03415 1.47244 A38 1.50995 0.00093 0.00000 0.07769 0.07777 1.58772 A39 2.18619 -0.00048 0.00000 -0.01507 -0.01687 2.16932 A40 2.07378 0.00018 0.00000 0.01886 0.01904 2.09282 A41 2.08897 -0.00203 0.00000 -0.02411 -0.02452 2.06445 A42 1.98210 0.00093 0.00000 -0.00353 -0.00367 1.97843 D1 0.30375 -0.00083 0.00000 -0.08452 -0.08407 0.21967 D2 2.85189 0.00115 0.00000 -0.04713 -0.04697 2.80492 D3 -1.64092 0.00176 0.00000 -0.04221 -0.04112 -1.68204 D4 3.05554 0.00011 0.00000 -0.04605 -0.04540 3.01014 D5 -0.67950 0.00208 0.00000 -0.00866 -0.00830 -0.68780 D6 1.11087 0.00269 0.00000 -0.00373 -0.00244 1.10842 D7 -0.34649 -0.00045 0.00000 -0.05126 -0.05094 -0.39743 D8 -2.91248 0.00099 0.00000 -0.03274 -0.03171 -2.94419 D9 1.50300 0.00184 0.00000 0.01079 0.01060 1.51360 D10 1.11764 0.00141 0.00000 0.02016 0.02047 1.13812 D11 -3.10141 -0.00137 0.00000 -0.08537 -0.08569 3.09608 D12 0.61578 0.00006 0.00000 -0.06685 -0.06646 0.54932 D13 -1.25192 0.00092 0.00000 -0.02332 -0.02415 -1.27608 D14 -1.63728 0.00049 0.00000 -0.01395 -0.01428 -1.65156 D15 -2.05635 -0.00100 0.00000 -0.10538 -0.10584 -2.16220 D16 1.66084 0.00044 0.00000 -0.08686 -0.08661 1.57423 D17 -0.20686 0.00130 0.00000 -0.04333 -0.04430 -0.25116 D18 -0.59222 0.00087 0.00000 -0.03396 -0.03443 -0.62665 D19 -3.11096 0.00052 0.00000 0.06303 0.06216 -3.04880 D20 -1.04173 0.00092 0.00000 0.08648 0.08649 -0.95524 D21 1.39517 -0.00298 0.00000 -0.02442 -0.02266 1.37251 D22 -2.31421 -0.00088 0.00000 0.00793 0.00976 -2.30445 D23 -0.60217 -0.00264 0.00000 -0.10753 -0.10217 -0.70434 D24 -0.80377 -0.00358 0.00000 0.03910 0.03900 -0.76477 D25 -2.97364 -0.00204 0.00000 0.07969 0.08007 -2.89357 D26 -2.97240 -0.00204 0.00000 0.07927 0.07971 -2.89269 D27 1.14091 -0.00050 0.00000 0.11987 0.12079 1.26170 D28 -3.11063 0.00055 0.00000 0.06766 0.06683 -3.04380 D29 -1.03861 0.00083 0.00000 0.09038 0.09037 -0.94824 D30 1.10350 -0.00183 0.00000 0.02855 0.02771 1.13121 D31 -3.05866 -0.00084 0.00000 0.06074 0.06028 -2.99837 D32 -3.05863 -0.00088 0.00000 0.06074 0.06031 -2.99832 D33 -0.93760 0.00011 0.00000 0.09292 0.09288 -0.84472 D34 -1.64338 0.00180 0.00000 -0.03915 -0.03814 -1.68152 D35 0.30479 -0.00087 0.00000 -0.08483 -0.08442 0.22037 D36 2.84873 0.00122 0.00000 -0.04687 -0.04679 2.80194 D37 1.11199 0.00265 0.00000 -0.00231 -0.00107 1.11092 D38 3.06016 -0.00002 0.00000 -0.04799 -0.04735 3.01281 D39 -0.67909 0.00207 0.00000 -0.01003 -0.00972 -0.68881 D40 -0.20778 0.00132 0.00000 -0.04560 -0.04662 -0.25440 D41 -0.59313 0.00092 0.00000 -0.03621 -0.03671 -0.62983 D42 -2.05880 -0.00092 0.00000 -0.10420 -0.10467 -2.16347 D43 1.65823 0.00053 0.00000 -0.08659 -0.08643 1.57180 D44 1.50670 0.00177 0.00000 0.00731 0.00706 1.51376 D45 1.12136 0.00136 0.00000 0.01670 0.01697 1.13833 D46 -0.34432 -0.00047 0.00000 -0.05129 -0.05099 -0.39531 D47 -2.91048 0.00098 0.00000 -0.03368 -0.03275 -2.94323 D48 -1.25145 0.00088 0.00000 -0.02585 -0.02669 -1.27814 D49 -1.63680 0.00047 0.00000 -0.01646 -0.01678 -1.65358 D50 -3.10247 -0.00137 0.00000 -0.08444 -0.08474 3.09597 D51 0.61456 0.00008 0.00000 -0.06684 -0.06650 0.54805 D52 -0.60230 -0.00269 0.00000 -0.10780 -0.10266 -0.70496 D53 1.39666 -0.00307 0.00000 -0.02349 -0.02165 1.37502 D54 -2.31691 -0.00082 0.00000 0.00968 0.01152 -2.30540 Item Value Threshold Converged? Maximum Force 0.010290 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.184153 0.001800 NO RMS Displacement 0.042100 0.001200 NO Predicted change in Energy=-2.043555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155022 1.154779 0.682657 2 1 0 0.344331 2.057310 1.236963 3 6 0 -1.170553 0.759340 0.518661 4 1 0 -1.941832 1.467929 0.767135 5 1 0 -1.448843 0.069335 -0.256746 6 6 0 1.197312 0.251301 0.532475 7 1 0 2.215211 0.587628 0.622306 8 1 0 1.074763 -0.555081 -0.167608 9 6 0 -0.277313 -1.370692 1.973407 10 1 0 -0.310107 -2.296538 1.426368 11 6 0 -1.439357 -0.603652 2.028007 12 1 0 -2.359868 -1.059256 1.705800 13 1 0 -1.567934 0.144894 2.788750 14 6 0 0.964037 -0.805862 2.227073 15 1 0 1.845340 -1.422799 2.221536 16 1 0 1.019415 0.010062 2.924662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075944 0.000000 3 C 1.392988 2.120273 0.000000 4 H 2.121791 2.407208 1.076433 0.000000 5 H 2.152452 3.065727 1.074620 1.802065 0.000000 6 C 1.387514 2.117911 2.421793 3.374830 2.767331 7 H 2.137681 2.457226 3.391700 4.251696 3.803505 8 H 2.119551 3.054658 2.690746 3.750488 2.601236 9 C 2.868964 3.560897 2.729689 3.504781 2.901679 10 H 3.561045 4.406830 3.301922 4.155517 3.118805 11 C 2.728386 3.299699 2.051372 2.476636 2.381826 12 H 3.503348 4.152769 2.476099 2.728097 2.440343 13 H 2.902426 3.118034 2.385112 2.444821 3.048761 14 C 2.623708 3.092266 3.150398 3.968076 3.571739 15 H 3.445175 3.915810 4.093547 4.981392 4.384061 16 H 2.661605 2.737753 3.338596 3.943258 4.027055 6 7 8 9 10 6 C 0.000000 7 H 1.075780 0.000000 8 H 1.074889 1.797322 0.000000 9 C 2.623293 3.445746 2.660315 0.000000 10 H 3.092384 3.916907 2.737023 1.075880 0.000000 11 C 3.149537 4.092800 3.338245 1.393441 2.122036 12 H 3.968348 4.981720 3.944686 2.122650 2.410491 13 H 3.570530 4.381973 4.026645 2.151160 3.065747 14 C 2.010888 2.466278 2.410321 1.387202 2.118180 15 H 2.464848 2.595411 2.656074 2.137742 2.457980 16 H 2.410892 2.657886 3.143976 2.119640 3.054982 11 12 13 14 15 11 C 0.000000 12 H 1.076445 0.000000 13 H 1.074981 1.802753 0.000000 14 C 2.420087 3.374060 2.762299 0.000000 15 H 3.390825 4.252285 3.798662 1.075796 0.000000 16 H 2.688158 3.748149 2.594422 1.074909 1.797117 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 1.408235 0.045404 -0.271425 2 1 0 1.798922 0.126185 -1.270671 3 6 0 1.017634 -1.215616 0.173183 4 1 0 1.311743 -2.069487 -0.412574 5 1 0 0.915465 -1.423760 1.222491 6 6 0 0.939497 1.199130 0.340454 7 1 0 1.286967 2.161319 0.007646 8 1 0 0.722047 1.164694 1.392555 9 6 0 -1.408553 0.031319 0.273056 10 1 0 -1.800287 0.108943 1.272074 11 6 0 -1.004229 -1.225223 -0.173378 12 1 0 -1.289208 -2.083515 0.410449 13 1 0 -0.903534 -1.428391 -1.224172 14 6 0 -0.952346 1.188489 -0.341079 15 1 0 -1.308354 2.147952 -0.009375 16 1 0 -0.735190 1.155034 -1.393293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665700 4.0271724 2.4703922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5049826869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.616689381 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011370283 0.002601920 -0.002490232 2 1 0.000281141 -0.000032360 -0.000130756 3 6 0.005938504 0.002457607 0.000712452 4 1 -0.000457000 -0.000210459 -0.001899489 5 1 0.003191486 0.000120484 0.000049521 6 6 0.002282402 -0.003857022 0.001696847 7 1 -0.000379014 0.000854194 0.002131180 8 1 0.000850971 0.000206089 0.000077968 9 6 -0.012271930 0.001202040 0.001656216 10 1 0.000193790 0.000027452 0.000053542 11 6 0.005166631 -0.004485857 0.000204043 12 1 -0.000518294 0.000373492 0.001863325 13 1 0.002853361 -0.001006628 -0.000189486 14 6 0.004004884 0.002968573 -0.001588575 15 1 -0.000450785 -0.000785402 -0.002103683 16 1 0.000684134 -0.000434125 -0.000042873 ------------------------------------------------------------------- Cartesian Forces: Max 0.012271930 RMS 0.003147155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005880502 RMS 0.001197245 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 --- -0.03044 0.00321 0.00841 0.01227 0.01334 Eigenvalues --- 0.01382 0.01422 0.01714 0.01751 0.01920 Eigenvalues --- 0.01979 0.02247 0.02482 0.02755 0.02867 Eigenvalues --- 0.02951 0.03574 0.04830 0.05378 0.06306 Eigenvalues --- 0.06329 0.07359 0.09081 0.09581 0.10200 Eigenvalues --- 0.10566 0.11760 0.11922 0.26152 0.27551 Eigenvalues --- 0.29269 0.29661 0.31877 0.38407 0.38996 Eigenvalues --- 0.40208 0.40251 0.40295 0.40330 0.41479 Eigenvalues --- 0.43106 0.50507 Eigenvectors required to have negative eigenvalues: R7 R13 A12 A30 R15 1 0.41351 -0.40175 -0.17150 -0.16111 -0.15776 R14 D1 D8 D35 D3 1 -0.15544 -0.15399 0.15063 -0.14854 -0.14847 RFO step: Lambda0=4.578536200D-04 Lambda=-4.04767791D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.06762678 RMS(Int)= 0.00328021 Iteration 2 RMS(Cart)= 0.00293102 RMS(Int)= 0.00152165 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00152165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 -0.00005 0.00000 -0.00015 -0.00015 2.03309 R2 2.63237 -0.00563 0.00000 -0.00663 -0.00445 2.62791 R3 2.62202 0.00357 0.00000 0.00325 0.00323 2.62525 R4 5.48479 -0.00199 0.00000 -0.14592 -0.14738 5.33741 R5 2.03416 -0.00025 0.00000 -0.00056 -0.00056 2.03360 R6 2.03074 -0.00062 0.00000 -0.00316 -0.00233 2.02841 R7 3.87653 0.00273 0.00000 -0.02392 -0.02662 3.84991 R8 4.50721 0.00124 0.00000 0.00671 0.00796 4.51517 R9 5.48338 -0.00210 0.00000 -0.14489 -0.14634 5.33704 R10 4.50100 0.00141 0.00000 0.01069 0.01191 4.51291 R11 2.03293 0.00009 0.00000 0.00028 0.00028 2.03321 R12 2.03125 0.00003 0.00000 -0.00244 -0.00198 2.02927 R13 3.80003 -0.00079 0.00000 0.00597 0.00363 3.80366 R14 4.55593 -0.00075 0.00000 -0.02659 -0.02576 4.53017 R15 4.55485 -0.00072 0.00000 -0.02543 -0.02465 4.53020 R16 2.03312 -0.00006 0.00000 -0.00008 -0.00008 2.03304 R17 2.63322 -0.00588 0.00000 -0.00729 -0.00510 2.62812 R18 2.62143 0.00380 0.00000 0.00368 0.00363 2.62506 R19 2.03419 -0.00027 0.00000 -0.00057 -0.00057 2.03361 R20 2.03142 -0.00073 0.00000 -0.00354 -0.00276 2.02866 R21 2.03296 0.00009 0.00000 0.00026 0.00026 2.03321 R22 2.03128 0.00001 0.00000 -0.00255 -0.00208 2.02920 A1 2.05580 0.00047 0.00000 0.00532 0.00517 2.06097 A2 2.05985 -0.00020 0.00000 0.00071 0.00083 2.06068 A3 1.59328 0.00032 0.00000 -0.04915 -0.04883 1.54445 A4 2.11443 -0.00039 0.00000 -0.00705 -0.00724 2.10719 A5 1.87329 -0.00145 0.00000 -0.00271 -0.00465 1.86865 A6 2.05759 -0.00043 0.00000 0.01165 0.01212 2.06971 A7 2.11024 -0.00002 0.00000 -0.02281 -0.02087 2.08937 A8 1.79947 0.00056 0.00000 -0.00943 -0.01283 1.78664 A9 1.98633 -0.00003 0.00000 0.00314 0.00108 1.98741 A10 1.74533 0.00077 0.00000 0.00563 0.00632 1.75165 A11 1.40048 0.00131 0.00000 0.05360 0.05640 1.45688 A12 2.06941 -0.00045 0.00000 0.04785 0.04323 2.11264 A13 1.22337 0.00066 0.00000 0.04427 0.04122 1.26460 A14 2.09228 -0.00016 0.00000 -0.01121 -0.01034 2.08194 A15 2.06388 0.00036 0.00000 0.00439 0.00498 2.06886 A16 1.73551 0.00024 0.00000 0.03340 0.03026 1.76577 A17 1.47297 0.00066 0.00000 0.07031 0.06910 1.54206 A18 1.97883 -0.00014 0.00000 0.00622 0.00528 1.98410 A19 1.77599 -0.00032 0.00000 -0.01635 -0.01557 1.76042 A20 1.58904 -0.00095 0.00000 -0.06422 -0.06290 1.52614 A21 2.16853 0.00012 0.00000 -0.00986 -0.01238 2.15616 A22 1.59477 0.00023 0.00000 -0.04985 -0.04949 1.54529 A23 1.87524 -0.00146 0.00000 -0.00368 -0.00577 1.86947 A24 2.05805 0.00039 0.00000 0.00399 0.00383 2.06188 A25 2.06082 -0.00024 0.00000 0.00017 0.00025 2.06107 A26 2.11176 -0.00027 0.00000 -0.00541 -0.00556 2.10619 A27 1.80045 0.00052 0.00000 -0.00992 -0.01335 1.78710 A28 1.74471 0.00079 0.00000 0.00629 0.00697 1.75168 A29 1.39901 0.00134 0.00000 0.05482 0.05760 1.45661 A30 2.07329 -0.00050 0.00000 0.04549 0.04082 2.11411 A31 2.05830 -0.00043 0.00000 0.01117 0.01168 2.06998 A32 2.10689 0.00003 0.00000 -0.02073 -0.01881 2.08808 A33 1.98697 -0.00005 0.00000 0.00255 0.00051 1.98748 A34 1.22150 0.00073 0.00000 0.04542 0.04241 1.26391 A35 1.73531 0.00020 0.00000 0.03363 0.03042 1.76573 A36 1.77431 -0.00023 0.00000 -0.01514 -0.01435 1.75996 A37 1.47244 0.00067 0.00000 0.07078 0.06950 1.54193 A38 1.58772 -0.00091 0.00000 -0.06325 -0.06190 1.52581 A39 2.16932 0.00012 0.00000 -0.01067 -0.01314 2.15617 A40 2.09282 -0.00016 0.00000 -0.01155 -0.01067 2.08215 A41 2.06445 0.00025 0.00000 0.00403 0.00465 2.06910 A42 1.97843 -0.00005 0.00000 0.00645 0.00551 1.98394 D1 0.21967 0.00075 0.00000 0.06105 0.06049 0.28016 D2 2.80492 -0.00021 0.00000 0.04652 0.04617 2.85109 D3 -1.68204 -0.00035 0.00000 0.05528 0.05597 -1.62607 D4 3.01014 0.00033 0.00000 0.05802 0.05679 3.06693 D5 -0.68780 -0.00064 0.00000 0.04349 0.04248 -0.64532 D6 1.10842 -0.00077 0.00000 0.05225 0.05227 1.16070 D7 -0.39743 0.00026 0.00000 0.05027 0.05051 -0.34692 D8 -2.94419 0.00020 0.00000 0.04921 0.04883 -2.89535 D9 1.51360 -0.00003 0.00000 0.04849 0.04769 1.56129 D10 1.13812 -0.00043 0.00000 0.01781 0.01838 1.15650 D11 3.09608 0.00056 0.00000 0.05242 0.05336 -3.13375 D12 0.54932 0.00049 0.00000 0.05136 0.05169 0.60101 D13 -1.27608 0.00026 0.00000 0.05064 0.05054 -1.22554 D14 -1.65156 -0.00014 0.00000 0.01995 0.02123 -1.63032 D15 -2.16220 0.00084 0.00000 0.11104 0.11163 -2.05057 D16 1.57423 0.00078 0.00000 0.10998 0.10995 1.68419 D17 -0.25116 0.00055 0.00000 0.10925 0.10880 -0.14236 D18 -0.62665 0.00015 0.00000 0.07857 0.07950 -0.54715 D19 -3.04880 -0.00032 0.00000 -0.08336 -0.08310 -3.13190 D20 -0.95524 -0.00072 0.00000 -0.10150 -0.10033 -1.05557 D21 1.37251 0.00176 0.00000 0.00483 0.00528 1.37779 D22 -2.30445 0.00071 0.00000 -0.00619 -0.00469 -2.30914 D23 -0.70434 0.00210 0.00000 0.08321 0.08758 -0.61676 D24 -0.76477 -0.00116 0.00000 -0.12243 -0.12164 -0.88641 D25 -2.89357 -0.00119 0.00000 -0.13347 -0.13223 -3.02580 D26 -2.89269 -0.00119 0.00000 -0.13391 -0.13264 -3.02533 D27 1.26170 -0.00121 0.00000 -0.14496 -0.14323 1.11847 D28 -3.04380 -0.00042 0.00000 -0.08658 -0.08634 -3.13014 D29 -0.94824 -0.00090 0.00000 -0.10596 -0.10477 -1.05300 D30 1.13121 -0.00104 0.00000 -0.10598 -0.10653 1.02468 D31 -2.99837 -0.00122 0.00000 -0.11146 -0.11216 -3.11053 D32 -2.99832 -0.00124 0.00000 -0.11155 -0.11225 -3.11057 D33 -0.84472 -0.00142 0.00000 -0.11703 -0.11788 -0.96260 D34 -1.68152 -0.00036 0.00000 0.05460 0.05529 -1.62624 D35 0.22037 0.00074 0.00000 0.06065 0.06007 0.28044 D36 2.80194 -0.00014 0.00000 0.04805 0.04767 2.84961 D37 1.11092 -0.00081 0.00000 0.05066 0.05067 1.16159 D38 3.01281 0.00029 0.00000 0.05672 0.05545 3.06827 D39 -0.68881 -0.00059 0.00000 0.04411 0.04306 -0.64575 D40 -0.25440 0.00070 0.00000 0.11140 0.11091 -0.14349 D41 -0.62983 0.00026 0.00000 0.08070 0.08159 -0.54824 D42 -2.16347 0.00090 0.00000 0.11168 0.11227 -2.05120 D43 1.57180 0.00086 0.00000 0.11139 0.11132 1.68311 D44 1.51376 -0.00002 0.00000 0.04886 0.04802 1.56178 D45 1.13833 -0.00046 0.00000 0.01816 0.01871 1.15704 D46 -0.39531 0.00019 0.00000 0.04914 0.04939 -0.34592 D47 -2.94323 0.00015 0.00000 0.04886 0.04843 -2.89479 D48 -1.27814 0.00031 0.00000 0.05207 0.05194 -1.22620 D49 -1.65358 -0.00013 0.00000 0.02137 0.02263 -1.63095 D50 3.09597 0.00051 0.00000 0.05234 0.05331 -3.13391 D51 0.54805 0.00048 0.00000 0.05206 0.05235 0.60041 D52 -0.70496 0.00208 0.00000 0.08399 0.08810 -0.61686 D53 1.37502 0.00166 0.00000 0.00344 0.00380 1.37882 D54 -2.30540 0.00070 0.00000 -0.00572 -0.00431 -2.30971 Item Value Threshold Converged? Maximum Force 0.005881 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.208418 0.001800 NO RMS Displacement 0.067333 0.001200 NO Predicted change in Energy=-2.591920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127952 1.165239 0.681918 2 1 0 0.269938 2.076693 1.235606 3 6 0 -1.172658 0.712732 0.488249 4 1 0 -1.986242 1.396637 0.656845 5 1 0 -1.373053 -0.022876 -0.267319 6 6 0 1.206526 0.297754 0.563219 7 1 0 2.202528 0.671099 0.725123 8 1 0 1.154083 -0.489293 -0.165441 9 6 0 -0.306386 -1.372111 1.972795 10 1 0 -0.387549 -2.292853 1.422277 11 6 0 -1.430890 -0.558370 2.059280 12 1 0 -2.390697 -0.978106 1.812961 13 1 0 -1.472289 0.212443 2.805320 14 6 0 0.962703 -0.853344 2.196293 15 1 0 1.817923 -1.501322 2.116601 16 1 0 1.077733 -0.075625 2.927720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.390632 2.121324 0.000000 4 H 2.126967 2.426476 1.076136 0.000000 5 H 2.136746 3.060456 1.073387 1.801415 0.000000 6 C 1.389223 2.119888 2.416267 3.377881 2.728888 7 H 2.133051 2.443603 3.383744 4.251689 3.775092 8 H 2.123308 3.054330 2.699240 3.754268 2.571836 9 C 2.879784 3.573492 2.702013 3.495655 2.824239 10 H 3.573831 4.422677 3.243816 4.093170 2.996456 11 C 2.701471 3.242656 2.037283 2.469270 2.388130 12 H 3.495251 4.091958 2.469294 2.672002 2.505121 13 H 2.824434 2.995795 2.389327 2.506473 3.083234 14 C 2.657972 3.160373 3.151154 4.016042 3.494970 15 H 3.467688 3.996824 4.061667 5.000072 4.248671 16 H 2.735955 2.854515 3.411273 4.088076 4.027084 6 7 8 9 10 6 C 0.000000 7 H 1.075927 0.000000 8 H 1.073843 1.799680 0.000000 9 C 2.657867 3.467858 2.735761 0.000000 10 H 3.160743 3.997440 2.854874 1.075836 0.000000 11 C 3.150732 4.061194 3.411193 1.390742 2.121972 12 H 4.016178 5.000099 4.088823 2.127237 2.427714 13 H 3.494330 4.247572 4.026870 2.136174 3.060389 14 C 2.012810 2.454675 2.397278 1.389122 2.120016 15 H 2.454277 2.608360 2.583138 2.133088 2.443913 16 H 2.397261 2.583446 3.121633 2.123333 3.054424 11 12 13 14 15 11 C 0.000000 12 H 1.076141 0.000000 13 H 1.073519 1.801571 0.000000 14 C 2.415589 3.377544 2.726903 0.000000 15 H 3.383375 4.251874 3.773171 1.075931 0.000000 16 H 2.698225 3.753287 2.569158 1.073808 1.799557 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 1.413195 0.017165 -0.275587 2 1 0 1.804785 0.048565 -1.277161 3 6 0 0.995743 -1.210870 0.225932 4 1 0 1.310720 -2.107330 -0.279260 5 1 0 0.856255 -1.334188 1.283049 6 6 0 0.962091 1.204380 0.287410 7 1 0 1.294355 2.141483 -0.123755 8 1 0 0.786949 1.235933 1.346404 9 6 0 -1.413230 0.011912 0.276183 10 1 0 -1.805417 0.042118 1.277533 11 6 0 -0.990777 -1.214260 -0.226009 12 1 0 -1.302486 -2.112440 0.278165 13 1 0 -0.852129 -1.335469 -1.283614 14 6 0 -0.966840 1.200425 -0.287581 15 1 0 -1.302293 2.136606 0.123107 16 1 0 -0.791832 1.232210 -1.346555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810477 4.0251934 2.4659973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5744892962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.618984799 A.U. after 11 cycles Convg = 0.8119D-08 -V/T = 2.0017 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 -0.005648810 0.000293839 -0.000466945 2 1 -0.000044196 0.000070530 -0.000077575 3 6 0.003320215 0.002083319 0.000088375 4 1 -0.000207633 -0.000269698 -0.000539108 5 1 0.001148000 -0.000268194 -0.000501016 6 6 0.001132306 -0.002183267 0.001546729 7 1 -0.000175386 0.000351109 0.000574478 8 1 0.000435818 -0.000341671 -0.000321336 9 6 -0.005623426 0.001470392 0.000060638 10 1 -0.000093471 -0.000017853 0.000024148 11 6 0.002578391 -0.003090874 0.000363886 12 1 -0.000158680 0.000333263 0.000501638 13 1 0.001068360 -0.000045098 0.000448957 14 6 0.002037468 0.001701370 -0.001506273 15 1 -0.000227928 -0.000312295 -0.000575715 16 1 0.000458970 0.000225127 0.000379118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648810 RMS 0.001588019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003133129 RMS 0.000590346 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02994 0.00481 0.00846 0.01228 0.01346 Eigenvalues --- 0.01381 0.01398 0.01711 0.01750 0.01922 Eigenvalues --- 0.01985 0.02133 0.02514 0.02763 0.02867 Eigenvalues --- 0.02972 0.03518 0.04859 0.05346 0.06416 Eigenvalues --- 0.06460 0.07301 0.09102 0.09562 0.10179 Eigenvalues --- 0.10677 0.11613 0.11959 0.26328 0.27878 Eigenvalues --- 0.29388 0.30169 0.32150 0.38415 0.38998 Eigenvalues --- 0.40209 0.40252 0.40297 0.40331 0.41481 Eigenvalues --- 0.43095 0.50720 Eigenvectors required to have negative eigenvalues: R7 R13 R15 R14 A12 1 0.41521 -0.40086 -0.18102 -0.17813 -0.16760 D8 D1 D47 A30 D35 1 0.16091 -0.16032 0.15693 -0.15616 -0.15483 RFO step: Lambda0=1.990926029D-04 Lambda=-7.55087156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03444557 RMS(Int)= 0.00086573 Iteration 2 RMS(Cart)= 0.00074455 RMS(Int)= 0.00042666 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00042666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00001 0.00000 0.00023 0.00023 2.03332 R2 2.62791 -0.00309 0.00000 -0.00091 -0.00043 2.62749 R3 2.62525 0.00188 0.00000 -0.00020 -0.00007 2.62518 R4 5.33741 -0.00095 0.00000 -0.07579 -0.07616 5.26125 R5 2.03360 -0.00010 0.00000 -0.00025 -0.00025 2.03335 R6 2.02841 0.00024 0.00000 0.00292 0.00300 2.03141 R7 3.84991 0.00110 0.00000 -0.04467 -0.04525 3.80466 R8 4.51517 0.00068 0.00000 0.00835 0.00864 4.52381 R9 5.33704 -0.00099 0.00000 -0.07276 -0.07311 5.26392 R10 4.51291 0.00074 0.00000 0.01530 0.01554 4.52845 R11 2.03321 0.00005 0.00000 0.00051 0.00051 2.03372 R12 2.02927 0.00042 0.00000 0.00160 0.00188 2.03115 R13 3.80366 -0.00093 0.00000 0.00669 0.00600 3.80966 R14 4.53017 -0.00030 0.00000 -0.00689 -0.00670 4.52347 R15 4.53020 -0.00031 0.00000 -0.00697 -0.00682 4.52338 R16 2.03304 0.00001 0.00000 0.00030 0.00030 2.03333 R17 2.62812 -0.00313 0.00000 -0.00155 -0.00105 2.62707 R18 2.62506 0.00195 0.00000 0.00019 0.00033 2.62539 R19 2.03361 -0.00010 0.00000 -0.00021 -0.00021 2.03340 R20 2.02866 0.00021 0.00000 0.00230 0.00233 2.03098 R21 2.03321 0.00005 0.00000 0.00050 0.00050 2.03372 R22 2.02920 0.00043 0.00000 0.00178 0.00207 2.03127 A1 2.06097 0.00009 0.00000 0.00151 0.00142 2.06239 A2 2.06068 -0.00009 0.00000 0.00135 0.00140 2.06208 A3 1.54445 0.00003 0.00000 -0.03379 -0.03379 1.51066 A4 2.10719 0.00000 0.00000 -0.00357 -0.00361 2.10358 A5 1.86865 -0.00053 0.00000 0.00472 0.00437 1.87302 A6 2.06971 -0.00011 0.00000 0.00565 0.00580 2.07550 A7 2.08937 0.00005 0.00000 -0.01309 -0.01255 2.07682 A8 1.78664 0.00019 0.00000 -0.00948 -0.01050 1.77614 A9 1.98741 -0.00009 0.00000 -0.00481 -0.00562 1.98179 A10 1.75165 0.00030 0.00000 0.00143 0.00169 1.75334 A11 1.45688 0.00041 0.00000 0.02794 0.02858 1.48546 A12 2.11264 -0.00019 0.00000 0.03845 0.03738 2.15002 A13 1.26460 0.00002 0.00000 0.00372 0.00277 1.26737 A14 2.08194 -0.00002 0.00000 -0.00553 -0.00553 2.07641 A15 2.06886 0.00018 0.00000 0.00749 0.00777 2.07663 A16 1.76577 -0.00007 0.00000 0.00577 0.00502 1.77078 A17 1.54206 0.00014 0.00000 0.02772 0.02740 1.56946 A18 1.98410 -0.00019 0.00000 0.00203 0.00185 1.98595 A19 1.76042 -0.00004 0.00000 -0.00484 -0.00466 1.75577 A20 1.52614 -0.00039 0.00000 -0.03043 -0.02997 1.49617 A21 2.15616 0.00027 0.00000 -0.00860 -0.00939 2.14677 A22 1.54529 0.00000 0.00000 -0.03411 -0.03407 1.51121 A23 1.86947 -0.00054 0.00000 0.00277 0.00232 1.87179 A24 2.06188 0.00006 0.00000 0.00035 0.00025 2.06213 A25 2.06107 -0.00011 0.00000 0.00044 0.00045 2.06152 A26 2.10619 0.00004 0.00000 -0.00172 -0.00170 2.10449 A27 1.78710 0.00016 0.00000 -0.01029 -0.01134 1.77576 A28 1.75168 0.00030 0.00000 0.00108 0.00133 1.75301 A29 1.45661 0.00042 0.00000 0.02848 0.02912 1.48574 A30 2.11411 -0.00022 0.00000 0.03391 0.03278 2.14688 A31 2.06998 -0.00011 0.00000 0.00533 0.00552 2.07550 A32 2.08808 0.00008 0.00000 -0.01002 -0.00947 2.07862 A33 1.98748 -0.00010 0.00000 -0.00488 -0.00563 1.98185 A34 1.26391 0.00004 0.00000 0.00612 0.00521 1.26912 A35 1.76573 -0.00009 0.00000 0.00602 0.00522 1.77095 A36 1.75996 -0.00001 0.00000 -0.00428 -0.00410 1.75586 A37 1.54193 0.00014 0.00000 0.02801 0.02764 1.56957 A38 1.52581 -0.00037 0.00000 -0.02996 -0.02950 1.49631 A39 2.15617 0.00027 0.00000 -0.00864 -0.00942 2.14676 A40 2.08215 -0.00002 0.00000 -0.00583 -0.00582 2.07633 A41 2.06910 0.00014 0.00000 0.00731 0.00761 2.07671 A42 1.98394 -0.00016 0.00000 0.00205 0.00187 1.98581 D1 0.28016 0.00010 0.00000 0.03832 0.03821 0.31837 D2 2.85109 -0.00022 0.00000 0.01357 0.01352 2.86461 D3 -1.62607 -0.00034 0.00000 0.04039 0.04062 -1.58545 D4 3.06693 0.00009 0.00000 0.03637 0.03608 3.10300 D5 -0.64532 -0.00023 0.00000 0.01163 0.01139 -0.63393 D6 1.16070 -0.00035 0.00000 0.03844 0.03849 1.19918 D7 -0.34692 -0.00001 0.00000 0.02097 0.02105 -0.32587 D8 -2.89535 0.00011 0.00000 0.01305 0.01296 -2.88239 D9 1.56129 -0.00011 0.00000 0.01667 0.01646 1.57774 D10 1.15650 -0.00037 0.00000 0.00203 0.00236 1.15886 D11 -3.13375 -0.00004 0.00000 0.02288 0.02317 -3.11057 D12 0.60101 0.00008 0.00000 0.01497 0.01509 0.61610 D13 -1.22554 -0.00014 0.00000 0.01858 0.01858 -1.20695 D14 -1.63032 -0.00040 0.00000 0.00394 0.00448 -1.62584 D15 -2.05057 0.00029 0.00000 0.05812 0.05834 -1.99223 D16 1.68419 0.00041 0.00000 0.05021 0.05025 1.73444 D17 -0.14236 0.00019 0.00000 0.05382 0.05375 -0.08861 D18 -0.54715 -0.00007 0.00000 0.03918 0.03965 -0.50750 D19 -3.13190 -0.00016 0.00000 -0.04571 -0.04560 3.10568 D20 -1.05557 -0.00032 0.00000 -0.05499 -0.05472 -1.11029 D21 1.37779 0.00073 0.00000 0.01043 0.01043 1.38823 D22 -2.30914 0.00042 0.00000 -0.00980 -0.00929 -2.31842 D23 -0.61676 0.00078 0.00000 0.04269 0.04398 -0.57278 D24 -0.88641 -0.00035 0.00000 -0.06615 -0.06574 -0.95216 D25 -3.02580 -0.00040 0.00000 -0.06867 -0.06819 -3.09399 D26 -3.02533 -0.00041 0.00000 -0.06944 -0.06892 -3.09425 D27 1.11847 -0.00046 0.00000 -0.07195 -0.07136 1.04711 D28 -3.13014 -0.00020 0.00000 -0.05008 -0.05000 3.10304 D29 -1.05300 -0.00039 0.00000 -0.06075 -0.06047 -1.11347 D30 1.02468 -0.00050 0.00000 -0.05340 -0.05314 0.97154 D31 -3.11053 -0.00055 0.00000 -0.05909 -0.05905 3.11360 D32 -3.11057 -0.00056 0.00000 -0.05906 -0.05901 3.11360 D33 -0.96260 -0.00062 0.00000 -0.06475 -0.06492 -1.02752 D34 -1.62624 -0.00034 0.00000 0.03950 0.03972 -1.58651 D35 0.28044 0.00008 0.00000 0.03634 0.03621 0.31665 D36 2.84961 -0.00019 0.00000 0.01673 0.01665 2.86626 D37 1.16159 -0.00036 0.00000 0.03665 0.03668 1.19827 D38 3.06827 0.00006 0.00000 0.03348 0.03317 3.10143 D39 -0.64575 -0.00021 0.00000 0.01388 0.01360 -0.63214 D40 -0.14349 0.00024 0.00000 0.05607 0.05596 -0.08754 D41 -0.54824 -0.00003 0.00000 0.04143 0.04186 -0.50638 D42 -2.05120 0.00032 0.00000 0.05964 0.05986 -1.99134 D43 1.68311 0.00044 0.00000 0.05254 0.05255 1.73566 D44 1.56178 -0.00011 0.00000 0.01703 0.01679 1.57857 D45 1.15704 -0.00038 0.00000 0.00239 0.00269 1.15973 D46 -0.34592 -0.00004 0.00000 0.02060 0.02069 -0.32523 D47 -2.89479 0.00009 0.00000 0.01350 0.01338 -2.88142 D48 -1.22620 -0.00013 0.00000 0.01989 0.01987 -1.20633 D49 -1.63095 -0.00040 0.00000 0.00526 0.00577 -1.62518 D50 -3.13391 -0.00005 0.00000 0.02347 0.02377 -3.11014 D51 0.60041 0.00008 0.00000 0.01636 0.01646 0.61686 D52 -0.61686 0.00079 0.00000 0.04302 0.04410 -0.57276 D53 1.37882 0.00069 0.00000 0.00765 0.00765 1.38647 D54 -2.30971 0.00043 0.00000 -0.00780 -0.00735 -2.31705 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.100292 0.001800 NO RMS Displacement 0.034420 0.001200 NO Predicted change in Energy=-3.175560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112660 1.162299 0.686896 2 1 0 0.228008 2.074086 1.246436 3 6 0 -1.174132 0.678901 0.477796 4 1 0 -2.007991 1.346873 0.605375 5 1 0 -1.333714 -0.067577 -0.279092 6 6 0 1.210259 0.317984 0.576209 7 1 0 2.192591 0.711753 0.771575 8 1 0 1.194984 -0.461818 -0.163355 9 6 0 -0.319715 -1.364269 1.968057 10 1 0 -0.426191 -2.277776 1.409550 11 6 0 -1.423986 -0.526087 2.071253 12 1 0 -2.401317 -0.925034 1.862682 13 1 0 -1.425923 0.246137 2.818751 14 6 0 0.962284 -0.873968 2.183055 15 1 0 1.800680 -1.538793 2.067727 16 1 0 1.111123 -0.114015 2.928531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.390407 2.122109 0.000000 4 H 2.130229 2.437107 1.076004 0.000000 5 H 2.130193 3.058256 1.074976 1.799333 0.000000 6 C 1.389188 2.120828 2.413559 3.378846 2.711456 7 H 2.129854 2.437423 3.379676 4.251576 3.761128 8 H 2.128875 3.058326 2.706478 3.757840 2.561861 9 C 2.865636 3.555702 2.669354 3.472387 2.785549 10 H 3.556221 4.403780 3.188968 4.035699 2.925763 11 C 2.669902 3.189092 2.013337 2.449049 2.396351 12 H 3.472681 4.035818 2.448775 2.626231 2.542087 13 H 2.784133 2.923877 2.393899 2.539578 3.115052 14 C 2.665847 3.179219 3.143816 4.030353 3.461797 15 H 3.471600 4.025010 4.036775 4.997151 4.182876 16 H 2.766015 2.897779 3.443430 4.154531 4.033389 6 7 8 9 10 6 C 0.000000 7 H 1.076196 0.000000 8 H 1.074840 1.801828 0.000000 9 C 2.666090 3.471760 2.766161 0.000000 10 H 3.179685 4.025210 2.898265 1.075994 0.000000 11 C 3.144338 4.037455 3.443342 1.390184 2.121758 12 H 4.030334 4.997357 4.153646 2.130047 2.436465 13 H 3.461735 4.183464 4.032779 2.130911 3.058668 14 C 2.015985 2.453660 2.393670 1.389294 2.120577 15 H 2.453741 2.626512 2.550386 2.129898 2.436851 16 H 2.393715 2.550280 3.112517 2.129070 3.058186 11 12 13 14 15 11 C 0.000000 12 H 1.076028 0.000000 13 H 1.074750 1.799195 0.000000 14 C 2.414084 3.379209 2.713351 0.000000 15 H 3.379949 4.251531 3.763107 1.076197 0.000000 16 H 2.707676 3.759125 2.564832 1.074903 1.801795 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 1.405017 -0.000590 -0.280973 2 1 0 1.786475 0.003068 -1.287065 3 6 0 0.971849 -1.209395 0.252306 4 1 0 1.291676 -2.126633 -0.210479 5 1 0 0.833394 -1.290162 1.315265 6 6 0 0.976044 1.204142 0.261656 7 1 0 1.304014 2.124869 -0.188783 8 1 0 0.821955 1.271661 1.323248 9 6 0 -1.405091 0.005025 0.280392 10 1 0 -1.787235 0.010433 1.286225 11 6 0 -0.977250 -1.205724 -0.252198 12 1 0 -1.300419 -2.121334 0.211544 13 1 0 -0.836400 -1.288765 -1.314437 14 6 0 -0.970875 1.208334 -0.261495 15 1 0 -1.295116 2.130136 0.189448 16 1 0 -0.816510 1.275975 -1.323103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5813739 4.0601364 2.4813081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9432055527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619262853 A.U. after 11 cycles Convg = 0.5536D-08 -V/T = 2.0017 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 0.000121009 0.000494239 -0.001423550 2 1 0.000005836 0.000018082 -0.000280590 3 6 0.000052930 0.000553595 0.000467758 4 1 0.000053630 0.000275088 0.000030189 5 1 0.000506314 -0.000193418 0.000709361 6 6 -0.000132237 0.001190853 -0.000165065 7 1 -0.000104636 -0.000118797 0.000150414 8 1 -0.000132683 0.000352306 0.000315776 9 6 0.000088269 -0.000644602 0.001459746 10 1 -0.000058554 -0.000012020 0.000278282 11 6 -0.000206028 -0.000352917 -0.000879109 12 1 -0.000004797 -0.000303530 0.000035137 13 1 0.000676128 -0.000038751 -0.000394706 14 6 -0.000586242 -0.001028490 0.000227169 15 1 -0.000065540 0.000128753 -0.000156964 16 1 -0.000213398 -0.000320391 -0.000373848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459746 RMS 0.000491392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000848694 RMS 0.000248144 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 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02534 0.00548 0.00851 0.01223 0.01282 Eigenvalues --- 0.01383 0.01387 0.01591 0.01707 0.01922 Eigenvalues --- 0.01985 0.02106 0.02529 0.02761 0.02895 Eigenvalues --- 0.03475 0.04262 0.04864 0.05394 0.06436 Eigenvalues --- 0.06499 0.07229 0.09113 0.09567 0.10149 Eigenvalues --- 0.10696 0.11565 0.12025 0.26175 0.27855 Eigenvalues --- 0.29418 0.30302 0.32171 0.38405 0.39000 Eigenvalues --- 0.40209 0.40250 0.40297 0.40332 0.41408 Eigenvalues --- 0.43071 0.50806 Eigenvectors required to have negative eigenvalues: R13 R7 R15 R14 D1 1 -0.43454 0.39931 -0.18525 -0.18125 -0.15668 D35 A12 D8 D47 A30 1 -0.15408 -0.14629 0.14308 0.14002 -0.13975 RFO step: Lambda0=5.742890111D-06 Lambda=-1.37208102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717827 RMS(Int)= 0.00004142 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00013 0.00000 -0.00030 -0.00030 2.03302 R2 2.62749 -0.00032 0.00000 -0.00295 -0.00295 2.62454 R3 2.62518 -0.00053 0.00000 0.00076 0.00073 2.62592 R4 5.26125 0.00001 0.00000 -0.00721 -0.00722 5.25403 R5 2.03335 0.00013 0.00000 0.00014 0.00014 2.03350 R6 2.03141 -0.00006 0.00000 -0.00141 -0.00137 2.03004 R7 3.80466 0.00057 0.00000 0.01906 0.01906 3.82371 R8 4.52381 -0.00018 0.00000 -0.00125 -0.00124 4.52257 R9 5.26392 0.00004 0.00000 -0.00990 -0.00992 5.25401 R10 4.52845 -0.00030 0.00000 -0.00638 -0.00639 4.52206 R11 2.03372 -0.00011 0.00000 -0.00052 -0.00052 2.03319 R12 2.03115 -0.00024 0.00000 -0.00126 -0.00128 2.02988 R13 3.80966 0.00085 0.00000 0.00608 0.00606 3.81572 R14 4.52347 0.00002 0.00000 -0.00554 -0.00552 4.51795 R15 4.52338 0.00004 0.00000 -0.00552 -0.00549 4.51789 R16 2.03333 -0.00013 0.00000 -0.00032 -0.00032 2.03301 R17 2.62707 -0.00023 0.00000 -0.00242 -0.00242 2.62465 R18 2.62539 -0.00061 0.00000 0.00047 0.00045 2.62584 R19 2.03340 0.00011 0.00000 0.00008 0.00008 2.03348 R20 2.03098 -0.00001 0.00000 -0.00090 -0.00086 2.03012 R21 2.03372 -0.00011 0.00000 -0.00053 -0.00053 2.03319 R22 2.03127 -0.00027 0.00000 -0.00141 -0.00144 2.02984 A1 2.06239 0.00002 0.00000 0.00016 0.00018 2.06257 A2 2.06208 0.00014 0.00000 0.00032 0.00033 2.06241 A3 1.51066 0.00018 0.00000 0.00589 0.00593 1.51659 A4 2.10358 -0.00026 0.00000 -0.00046 -0.00050 2.10309 A5 1.87302 -0.00040 0.00000 -0.00859 -0.00863 1.86438 A6 2.07550 -0.00021 0.00000 0.00085 0.00084 2.07634 A7 2.07682 -0.00006 0.00000 -0.00138 -0.00140 2.07541 A8 1.77614 0.00028 0.00000 0.00256 0.00254 1.77869 A9 1.98179 0.00026 0.00000 0.00546 0.00545 1.98725 A10 1.75334 0.00018 0.00000 0.00183 0.00181 1.75515 A11 1.48546 0.00020 0.00000 0.00602 0.00604 1.49150 A12 2.15002 -0.00038 0.00000 -0.01155 -0.01161 2.13841 A13 1.26737 0.00043 0.00000 0.01480 0.01482 1.28219 A14 2.07641 -0.00006 0.00000 0.00096 0.00099 2.07740 A15 2.07663 -0.00005 0.00000 -0.00296 -0.00298 2.07366 A16 1.77078 0.00027 0.00000 0.00835 0.00832 1.77910 A17 1.56946 0.00020 0.00000 0.01040 0.01040 1.57987 A18 1.98595 0.00015 0.00000 0.00030 0.00029 1.98625 A19 1.75577 -0.00002 0.00000 0.00018 0.00015 1.75592 A20 1.49617 0.00008 0.00000 -0.00152 -0.00153 1.49464 A21 2.14677 -0.00038 0.00000 -0.00574 -0.00573 2.14104 A22 1.51121 0.00018 0.00000 0.00535 0.00539 1.51660 A23 1.87179 -0.00037 0.00000 -0.00722 -0.00726 1.86452 A24 2.06213 -0.00001 0.00000 0.00037 0.00039 2.06252 A25 2.06152 0.00020 0.00000 0.00103 0.00104 2.06255 A26 2.10449 -0.00027 0.00000 -0.00147 -0.00150 2.10299 A27 1.77576 0.00030 0.00000 0.00305 0.00303 1.77879 A28 1.75301 0.00020 0.00000 0.00226 0.00224 1.75525 A29 1.48574 0.00020 0.00000 0.00573 0.00576 1.49150 A30 2.14688 -0.00033 0.00000 -0.00807 -0.00814 2.13874 A31 2.07550 -0.00021 0.00000 0.00084 0.00083 2.07632 A32 2.07862 -0.00013 0.00000 -0.00351 -0.00353 2.07508 A33 1.98185 0.00029 0.00000 0.00547 0.00548 1.98733 A34 1.26912 0.00040 0.00000 0.01291 0.01292 1.28204 A35 1.77095 0.00027 0.00000 0.00817 0.00815 1.77910 A36 1.75586 -0.00002 0.00000 0.00007 0.00005 1.75591 A37 1.56957 0.00019 0.00000 0.01026 0.01027 1.57984 A38 1.49631 0.00008 0.00000 -0.00168 -0.00169 1.49462 A39 2.14676 -0.00037 0.00000 -0.00567 -0.00566 2.14110 A40 2.07633 -0.00007 0.00000 0.00101 0.00104 2.07736 A41 2.07671 -0.00004 0.00000 -0.00302 -0.00303 2.07368 A42 1.98581 0.00016 0.00000 0.00045 0.00044 1.98624 D1 0.31837 0.00014 0.00000 -0.00418 -0.00418 0.31419 D2 2.86461 0.00022 0.00000 0.00652 0.00651 2.87113 D3 -1.58545 -0.00017 0.00000 -0.00843 -0.00840 -1.59385 D4 3.10300 -0.00010 0.00000 -0.00406 -0.00406 3.09894 D5 -0.63393 -0.00002 0.00000 0.00664 0.00663 -0.62731 D6 1.19918 -0.00041 0.00000 -0.00830 -0.00829 1.19090 D7 -0.32587 0.00005 0.00000 0.00712 0.00711 -0.31876 D8 -2.88239 -0.00008 0.00000 0.01014 0.01013 -2.87226 D9 1.57774 0.00019 0.00000 0.01320 0.01319 1.59094 D10 1.15886 0.00026 0.00000 0.01112 0.01111 1.16996 D11 -3.11057 0.00032 0.00000 0.00703 0.00703 -3.10354 D12 0.61610 0.00019 0.00000 0.01005 0.01005 0.62615 D13 -1.20695 0.00045 0.00000 0.01311 0.01311 -1.19384 D14 -1.62584 0.00053 0.00000 0.01103 0.01102 -1.61482 D15 -1.99223 0.00002 0.00000 0.00487 0.00484 -1.98739 D16 1.73444 -0.00012 0.00000 0.00788 0.00786 1.74230 D17 -0.08861 0.00015 0.00000 0.01094 0.01092 -0.07769 D18 -0.50750 0.00022 0.00000 0.00887 0.00883 -0.49867 D19 3.10568 -0.00012 0.00000 -0.00834 -0.00837 3.09731 D20 -1.11029 0.00005 0.00000 -0.00698 -0.00701 -1.11730 D21 1.38823 0.00023 0.00000 -0.00134 -0.00135 1.38688 D22 -2.31842 0.00015 0.00000 0.00746 0.00747 -2.31096 D23 -0.57278 0.00040 0.00000 0.01300 0.01290 -0.55988 D24 -0.95216 -0.00004 0.00000 -0.00406 -0.00407 -0.95623 D25 -3.09399 0.00001 0.00000 -0.00686 -0.00687 -3.10086 D26 -3.09425 0.00003 0.00000 -0.00655 -0.00656 -3.10080 D27 1.04711 0.00008 0.00000 -0.00936 -0.00935 1.03776 D28 3.10304 -0.00009 0.00000 -0.00544 -0.00547 3.09757 D29 -1.11347 0.00014 0.00000 -0.00336 -0.00341 -1.11688 D30 0.97154 0.00010 0.00000 -0.01056 -0.01064 0.96089 D31 3.11360 0.00011 0.00000 -0.00655 -0.00660 3.10700 D32 3.11360 0.00012 0.00000 -0.00651 -0.00655 3.10705 D33 -1.02752 0.00013 0.00000 -0.00251 -0.00251 -1.03003 D34 -1.58651 -0.00017 0.00000 -0.00736 -0.00733 -1.59385 D35 0.31665 0.00018 0.00000 -0.00228 -0.00227 0.31438 D36 2.86626 0.00017 0.00000 0.00461 0.00460 2.87086 D37 1.19827 -0.00041 0.00000 -0.00736 -0.00734 1.19093 D38 3.10143 -0.00006 0.00000 -0.00228 -0.00228 3.09915 D39 -0.63214 -0.00006 0.00000 0.00461 0.00460 -0.62755 D40 -0.08754 0.00010 0.00000 0.00974 0.00971 -0.07782 D41 -0.50638 0.00018 0.00000 0.00760 0.00758 -0.49881 D42 -1.99134 -0.00002 0.00000 0.00388 0.00385 -1.98749 D43 1.73566 -0.00016 0.00000 0.00659 0.00657 1.74223 D44 1.57857 0.00018 0.00000 0.01238 0.01238 1.59095 D45 1.15973 0.00026 0.00000 0.01025 0.01024 1.16997 D46 -0.32523 0.00006 0.00000 0.00652 0.00652 -0.31872 D47 -2.88142 -0.00008 0.00000 0.00924 0.00923 -2.87218 D48 -1.20633 0.00046 0.00000 0.01251 0.01251 -1.19382 D49 -1.62518 0.00053 0.00000 0.01038 0.01037 -1.61481 D50 -3.11014 0.00033 0.00000 0.00665 0.00665 -3.10349 D51 0.61686 0.00020 0.00000 0.00937 0.00937 0.62623 D52 -0.57276 0.00041 0.00000 0.01294 0.01290 -0.55986 D53 1.38647 0.00028 0.00000 0.00063 0.00065 1.38712 D54 -2.31705 0.00012 0.00000 0.00587 0.00588 -2.31118 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.022311 0.001800 NO RMS Displacement 0.007171 0.001200 NO Predicted change in Energy=-6.610695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111557 1.169542 0.682035 2 1 0 0.224411 2.085679 1.234630 3 6 0 -1.172562 0.683002 0.474162 4 1 0 -2.008626 1.348974 0.598358 5 1 0 -1.326760 -0.073415 -0.272883 6 6 0 1.210643 0.325438 0.579951 7 1 0 2.191664 0.719154 0.780418 8 1 0 1.198760 -0.452696 -0.160450 9 6 0 -0.323195 -1.371108 1.971873 10 1 0 -0.433956 -2.287573 1.419404 11 6 0 -1.423675 -0.529954 2.074135 12 1 0 -2.403098 -0.926032 1.869738 13 1 0 -1.415340 0.247985 2.814978 14 6 0 0.960432 -0.881213 2.179490 15 1 0 1.798376 -1.545342 2.059554 16 1 0 1.110991 -0.123746 2.926055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.388847 2.120695 0.000000 4 H 2.129407 2.435987 1.076079 0.000000 5 H 2.127339 3.056209 1.074253 1.801997 0.000000 6 C 1.389576 2.121251 2.412200 3.378115 2.706441 7 H 2.130580 2.437987 3.378331 4.251148 3.757249 8 H 2.126840 3.055969 2.704757 3.756212 2.556315 9 C 2.882290 3.576699 2.680286 3.482251 2.780302 10 H 3.576723 4.426389 3.203645 4.046996 2.926334 11 C 2.680143 3.203512 2.023422 2.459768 2.392972 12 H 3.482177 4.046921 2.459846 2.635844 2.544854 13 H 2.780311 2.926329 2.393241 2.545108 3.105806 14 C 2.677416 3.199521 3.147154 4.035966 3.449336 15 H 3.480447 4.042546 4.038002 5.000543 4.168130 16 H 2.776163 2.920359 3.446336 4.161621 4.022234 6 7 8 9 10 6 C 0.000000 7 H 1.075919 0.000000 8 H 1.074164 1.801201 0.000000 9 C 2.677382 3.480414 2.776082 0.000000 10 H 3.199565 4.042597 2.920355 1.075825 0.000000 11 C 3.147048 4.037902 3.446230 1.388903 2.120717 12 H 4.035944 5.000509 4.161620 2.129440 2.436003 13 H 3.449221 4.167963 4.022144 2.127220 3.056108 14 C 2.019192 2.456524 2.390763 1.389533 2.121297 15 H 2.456516 2.630362 2.545944 2.130519 2.438034 16 H 2.390794 2.545996 3.105225 2.126796 3.055979 11 12 13 14 15 11 C 0.000000 12 H 1.076070 0.000000 13 H 1.074293 1.802072 0.000000 14 C 2.412146 3.378060 2.706145 0.000000 15 H 3.378289 4.251112 3.756948 1.075919 0.000000 16 H 2.704681 3.756100 2.555947 1.074143 1.801182 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 1.414307 0.001039 -0.276779 2 1 0 1.806474 0.002343 -1.278580 3 6 0 0.979507 -1.205738 0.255700 4 1 0 1.303392 -2.124165 -0.202055 5 1 0 0.824625 -1.279752 1.316149 6 6 0 0.975604 1.206458 0.257475 7 1 0 1.299483 2.126977 -0.195680 8 1 0 0.820006 1.276558 1.317996 9 6 0 -1.414319 -0.000300 0.276817 10 1 0 -1.806521 0.000518 1.278604 11 6 0 -0.978222 -1.206657 -0.255702 12 1 0 -1.301312 -2.125420 0.201914 13 1 0 -0.823551 -1.280215 -1.316254 14 6 0 -0.976820 1.205488 -0.257477 15 1 0 -1.301602 2.125688 0.195681 16 1 0 -0.821344 1.275730 -1.317984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922687 4.0283980 2.4695204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7172081875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619320910 A.U. after 11 cycles Convg = 0.2297D-08 -V/T = 2.0017 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 -0.000336007 -0.000228777 0.000534681 2 1 0.000010515 0.000062860 -0.000029086 3 6 0.000065021 0.000268751 -0.000405465 4 1 -0.000023504 -0.000141834 -0.000027291 5 1 0.000000175 0.000007000 0.000060412 6 6 0.000090089 -0.000616283 0.000113465 7 1 0.000032744 0.000053432 0.000027718 8 1 0.000071520 -0.000003135 -0.000142608 9 6 -0.000295993 0.000331633 -0.000576388 10 1 0.000003463 -0.000062911 0.000025246 11 6 0.000001349 -0.000301464 0.000475142 12 1 0.000008489 0.000149486 0.000021147 13 1 -0.000019971 -0.000004339 -0.000100030 14 6 0.000311886 0.000545427 -0.000108857 15 1 0.000022499 -0.000058359 -0.000023937 16 1 0.000057725 -0.000001487 0.000155852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616283 RMS 0.000227121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322182 RMS 0.000078283 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 9 10 11 12 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04329 0.00264 0.00852 0.01224 0.01260 Eigenvalues --- 0.01378 0.01386 0.01646 0.01709 0.01923 Eigenvalues --- 0.01987 0.02109 0.02617 0.02764 0.02909 Eigenvalues --- 0.03511 0.04698 0.04873 0.05639 0.06455 Eigenvalues --- 0.06563 0.07251 0.09115 0.09595 0.10144 Eigenvalues --- 0.10720 0.11538 0.12172 0.26317 0.27894 Eigenvalues --- 0.29487 0.30274 0.32238 0.38406 0.39001 Eigenvalues --- 0.40209 0.40251 0.40282 0.40331 0.41417 Eigenvalues --- 0.43078 0.50845 Eigenvectors required to have negative eigenvalues: R13 R7 R15 R8 R14 1 -0.43984 0.41709 -0.17107 0.17078 -0.16915 R10 D16 D43 A39 A21 1 0.16178 0.14801 0.14529 0.14292 0.14196 RFO step: Lambda0=4.822157902D-06 Lambda=-9.98097529D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383194 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00004 0.00000 0.00008 0.00008 2.03309 R2 2.62454 -0.00005 0.00000 0.00099 0.00100 2.62554 R3 2.62592 0.00028 0.00000 -0.00065 -0.00064 2.62528 R4 5.25403 -0.00009 0.00000 -0.01184 -0.01184 5.24218 R5 2.03350 -0.00007 0.00000 -0.00016 -0.00016 2.03333 R6 2.03004 -0.00008 0.00000 -0.00014 -0.00014 2.02990 R7 3.82371 0.00004 0.00000 -0.00853 -0.00853 3.81518 R8 4.52257 0.00005 0.00000 -0.00222 -0.00221 4.52036 R9 5.25401 -0.00010 0.00000 -0.01271 -0.01271 5.24130 R10 4.52206 0.00007 0.00000 -0.00324 -0.00324 4.51883 R11 2.03319 0.00005 0.00000 0.00017 0.00017 2.03336 R12 2.02988 0.00003 0.00000 0.00020 0.00020 2.03008 R13 3.81572 -0.00032 0.00000 0.00188 0.00188 3.81760 R14 4.51795 -0.00001 0.00000 0.00269 0.00269 4.52064 R15 4.51789 -0.00001 0.00000 0.00268 0.00268 4.52057 R16 2.03301 0.00004 0.00000 0.00007 0.00007 2.03309 R17 2.62465 -0.00008 0.00000 0.00104 0.00104 2.62569 R18 2.62584 0.00031 0.00000 -0.00060 -0.00060 2.62524 R19 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03332 R20 2.03012 -0.00009 0.00000 -0.00007 -0.00007 2.03005 R21 2.03319 0.00006 0.00000 0.00017 0.00017 2.03336 R22 2.02984 0.00004 0.00000 0.00023 0.00024 2.03007 A1 2.06257 -0.00002 0.00000 0.00013 0.00013 2.06269 A2 2.06241 -0.00004 0.00000 0.00052 0.00052 2.06293 A3 1.51659 -0.00001 0.00000 -0.00247 -0.00247 1.51412 A4 2.10309 0.00009 0.00000 0.00035 0.00035 2.10343 A5 1.86438 0.00006 0.00000 0.00213 0.00213 1.86652 A6 2.07634 0.00009 0.00000 0.00107 0.00107 2.07741 A7 2.07541 0.00001 0.00000 -0.00082 -0.00082 2.07460 A8 1.77869 -0.00008 0.00000 -0.00184 -0.00185 1.77684 A9 1.98725 -0.00006 0.00000 -0.00062 -0.00063 1.98662 A10 1.75515 -0.00003 0.00000 -0.00003 -0.00003 1.75512 A11 1.49150 0.00000 0.00000 0.00278 0.00279 1.49429 A12 2.13841 0.00001 0.00000 0.00323 0.00321 2.14163 A13 1.28219 -0.00004 0.00000 0.00081 0.00080 1.28299 A14 2.07740 0.00001 0.00000 -0.00075 -0.00076 2.07665 A15 2.07366 -0.00001 0.00000 0.00146 0.00147 2.07512 A16 1.77910 -0.00007 0.00000 -0.00103 -0.00103 1.77807 A17 1.57987 -0.00004 0.00000 0.00169 0.00168 1.58155 A18 1.98625 -0.00004 0.00000 0.00019 0.00019 1.98643 A19 1.75592 -0.00002 0.00000 -0.00099 -0.00099 1.75493 A20 1.49464 -0.00005 0.00000 -0.00364 -0.00364 1.49101 A21 2.14104 0.00015 0.00000 -0.00028 -0.00029 2.14075 A22 1.51660 -0.00001 0.00000 -0.00271 -0.00272 1.51388 A23 1.86452 0.00005 0.00000 0.00241 0.00241 1.86693 A24 2.06252 0.00000 0.00000 0.00035 0.00034 2.06287 A25 2.06255 -0.00005 0.00000 0.00053 0.00053 2.06308 A26 2.10299 0.00009 0.00000 0.00007 0.00006 2.10306 A27 1.77879 -0.00008 0.00000 -0.00179 -0.00180 1.77699 A28 1.75525 -0.00003 0.00000 -0.00017 -0.00017 1.75508 A29 1.49150 0.00000 0.00000 0.00258 0.00259 1.49409 A30 2.13874 0.00001 0.00000 0.00393 0.00392 2.14266 A31 2.07632 0.00009 0.00000 0.00112 0.00113 2.07745 A32 2.07508 0.00002 0.00000 -0.00103 -0.00102 2.07406 A33 1.98733 -0.00007 0.00000 -0.00074 -0.00075 1.98658 A34 1.28204 -0.00004 0.00000 0.00034 0.00033 1.28238 A35 1.77910 -0.00007 0.00000 -0.00109 -0.00109 1.77800 A36 1.75591 -0.00002 0.00000 -0.00115 -0.00115 1.75476 A37 1.57984 -0.00004 0.00000 0.00165 0.00164 1.58148 A38 1.49462 -0.00004 0.00000 -0.00379 -0.00378 1.49083 A39 2.14110 0.00015 0.00000 -0.00029 -0.00030 2.14080 A40 2.07736 0.00002 0.00000 -0.00067 -0.00067 2.07669 A41 2.07368 -0.00001 0.00000 0.00145 0.00146 2.07513 A42 1.98624 -0.00004 0.00000 0.00024 0.00024 1.98648 D1 0.31419 -0.00007 0.00000 0.00168 0.00168 0.31587 D2 2.87113 -0.00003 0.00000 0.00079 0.00079 2.87192 D3 -1.59385 -0.00002 0.00000 0.00248 0.00249 -1.59136 D4 3.09894 0.00002 0.00000 0.00488 0.00488 3.10382 D5 -0.62731 0.00007 0.00000 0.00399 0.00399 -0.62332 D6 1.19090 0.00007 0.00000 0.00569 0.00569 1.19658 D7 -0.31876 0.00002 0.00000 0.00584 0.00584 -0.31292 D8 -2.87226 0.00009 0.00000 0.00414 0.00414 -2.86812 D9 1.59094 -0.00005 0.00000 0.00364 0.00363 1.59457 D10 1.16996 -0.00006 0.00000 0.00264 0.00264 1.17261 D11 -3.10354 -0.00008 0.00000 0.00272 0.00272 -3.10082 D12 0.62615 -0.00001 0.00000 0.00102 0.00102 0.62717 D13 -1.19384 -0.00014 0.00000 0.00051 0.00051 -1.19333 D14 -1.61482 -0.00016 0.00000 -0.00049 -0.00048 -1.61529 D15 -1.98739 0.00001 0.00000 0.00738 0.00738 -1.98001 D16 1.74230 0.00008 0.00000 0.00568 0.00569 1.74798 D17 -0.07769 -0.00005 0.00000 0.00518 0.00518 -0.07252 D18 -0.49867 -0.00007 0.00000 0.00418 0.00419 -0.49448 D19 3.09731 0.00001 0.00000 -0.00584 -0.00583 3.09147 D20 -1.11730 -0.00003 0.00000 -0.00586 -0.00585 -1.12316 D21 1.38688 -0.00008 0.00000 -0.00070 -0.00070 1.38618 D22 -2.31096 0.00001 0.00000 -0.00099 -0.00099 -2.31195 D23 -0.55988 -0.00003 0.00000 0.00404 0.00405 -0.55583 D24 -0.95623 0.00003 0.00000 -0.00673 -0.00672 -0.96296 D25 -3.10086 -0.00003 0.00000 -0.00724 -0.00724 -3.10809 D26 -3.10080 -0.00003 0.00000 -0.00722 -0.00721 -3.10802 D27 1.03776 -0.00008 0.00000 -0.00773 -0.00772 1.03003 D28 3.09757 0.00001 0.00000 -0.00513 -0.00513 3.09244 D29 -1.11688 -0.00004 0.00000 -0.00519 -0.00519 -1.12207 D30 0.96089 -0.00004 0.00000 -0.00485 -0.00484 0.95605 D31 3.10700 -0.00006 0.00000 -0.00639 -0.00639 3.10061 D32 3.10705 -0.00006 0.00000 -0.00640 -0.00640 3.10065 D33 -1.03003 -0.00007 0.00000 -0.00795 -0.00795 -1.03798 D34 -1.59385 -0.00002 0.00000 0.00299 0.00299 -1.59085 D35 0.31438 -0.00008 0.00000 0.00207 0.00207 0.31644 D36 2.87086 -0.00002 0.00000 0.00064 0.00064 2.87150 D37 1.19093 0.00007 0.00000 0.00602 0.00602 1.19696 D38 3.09915 0.00002 0.00000 0.00510 0.00510 3.10425 D39 -0.62755 0.00007 0.00000 0.00368 0.00367 -0.62387 D40 -0.07782 -0.00005 0.00000 0.00490 0.00490 -0.07292 D41 -0.49881 -0.00006 0.00000 0.00391 0.00391 -0.49489 D42 -1.98749 0.00001 0.00000 0.00730 0.00731 -1.98018 D43 1.74223 0.00009 0.00000 0.00537 0.00537 1.74760 D44 1.59095 -0.00005 0.00000 0.00323 0.00323 1.59418 D45 1.16997 -0.00006 0.00000 0.00223 0.00224 1.17221 D46 -0.31872 0.00001 0.00000 0.00563 0.00563 -0.31308 D47 -2.87218 0.00009 0.00000 0.00369 0.00369 -2.86849 D48 -1.19382 -0.00015 0.00000 0.00023 0.00023 -1.19359 D49 -1.61481 -0.00016 0.00000 -0.00076 -0.00075 -1.61556 D50 -3.10349 -0.00009 0.00000 0.00264 0.00264 -3.10085 D51 0.62623 -0.00001 0.00000 0.00070 0.00070 0.62693 D52 -0.55986 -0.00004 0.00000 0.00401 0.00402 -0.55583 D53 1.38712 -0.00009 0.00000 -0.00032 -0.00032 1.38680 D54 -2.31118 0.00001 0.00000 -0.00107 -0.00106 -2.31224 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013271 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-2.586911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110045 1.168093 0.683594 2 1 0 0.220275 2.085033 1.235465 3 6 0 -1.173255 0.678774 0.473667 4 1 0 -2.011345 1.342809 0.593758 5 1 0 -1.323626 -0.079157 -0.272514 6 6 0 1.211201 0.327327 0.580904 7 1 0 2.190489 0.723403 0.785621 8 1 0 1.203876 -0.449365 -0.161224 9 6 0 -0.324124 -1.369426 1.970011 10 1 0 -0.437538 -2.285696 1.417682 11 6 0 -1.423072 -0.525648 2.074586 12 1 0 -2.404322 -0.919010 1.874172 13 1 0 -1.410407 0.252192 2.815416 14 6 0 0.960402 -0.883232 2.178650 15 1 0 1.796511 -1.549010 2.054331 16 1 0 1.114512 -0.128389 2.927325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.389374 2.121279 0.000000 4 H 2.130468 2.437788 1.075992 0.000000 5 H 2.127249 3.056362 1.074178 1.801492 0.000000 6 C 1.389236 2.121300 2.412601 3.378782 2.705346 7 H 2.129884 2.436830 3.378473 4.251575 3.756695 8 H 2.127523 3.056368 2.706758 3.757597 2.556894 9 C 2.877912 3.573404 2.674919 3.478075 2.773574 10 H 3.573149 4.423708 3.196956 4.040021 2.917315 11 C 2.674709 3.196931 2.018907 2.455616 2.391259 12 H 3.477861 4.039892 2.455576 2.628633 2.545882 13 H 2.774044 2.917992 2.392071 2.546829 3.106869 14 C 2.676983 3.201247 3.146319 4.037130 3.445508 15 H 3.479330 4.044914 4.034976 4.999565 4.160520 16 H 2.779236 2.925968 3.450482 4.169046 4.023172 6 7 8 9 10 6 C 0.000000 7 H 1.076007 0.000000 8 H 1.074271 1.801473 0.000000 9 C 2.676903 3.479367 2.779111 0.000000 10 H 3.201004 4.044837 2.925628 1.075862 0.000000 11 C 3.146116 4.034772 3.450438 1.389455 2.121454 12 H 4.037066 4.999475 4.169232 2.130560 2.438125 13 H 3.445507 4.160357 4.023313 2.127056 3.056306 14 C 2.020184 2.456608 2.392181 1.389216 2.121371 15 H 2.456463 2.632243 2.543446 2.129895 2.437008 16 H 2.392220 2.543654 3.106469 2.127510 3.056445 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074255 1.801532 0.000000 14 C 2.412394 3.378662 2.704699 0.000000 15 H 3.378371 4.251630 3.756049 1.076008 0.000000 16 H 2.706346 3.757181 2.555892 1.074268 1.801500 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 1.411916 0.000389 -0.277549 2 1 0 1.804433 -0.000952 -1.279257 3 6 0 0.976801 -1.205368 0.258349 4 1 0 1.301463 -2.125611 -0.194978 5 1 0 0.821138 -1.275379 1.318880 6 6 0 0.976366 1.207231 0.255185 7 1 0 1.298859 2.125956 -0.202783 8 1 0 0.823941 1.281511 1.315990 9 6 0 -1.411908 -0.001671 0.277781 10 1 0 -1.804077 -0.003595 1.279619 11 6 0 -0.974852 -1.206691 -0.258404 12 1 0 -1.298138 -2.127565 0.194616 13 1 0 -0.819981 -1.275918 -1.319181 14 6 0 -0.978266 1.205699 -0.255262 15 1 0 -1.301984 2.124055 0.202581 16 1 0 -0.826001 1.279966 -1.316088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901818 4.0366229 2.4726302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7844123363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619321179 A.U. after 10 cycles Convg = 0.4799D-08 -V/T = 2.0017 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 0.000126784 0.000147923 -0.000147867 2 1 -0.000003131 -0.000039588 0.000037569 3 6 0.000009718 -0.000065465 0.000180830 4 1 0.000031531 0.000038952 -0.000030269 5 1 -0.000027932 0.000016409 -0.000083740 6 6 -0.000047363 0.000171892 -0.000092624 7 1 0.000006799 -0.000000320 -0.000047127 8 1 -0.000046160 -0.000028499 0.000066593 9 6 0.000003269 -0.000099197 0.000154060 10 1 0.000013564 0.000037925 -0.000035110 11 6 0.000072224 -0.000011909 -0.000059022 12 1 0.000012699 -0.000043492 0.000018638 13 1 -0.000058593 0.000008762 -0.000005419 14 6 -0.000066384 -0.000169290 0.000054128 15 1 0.000003903 -0.000000128 0.000055002 16 1 -0.000030929 0.000036027 -0.000065643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180830 RMS 0.000073345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114632 RMS 0.000027381 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 9 10 11 12 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04535 0.00506 0.00897 0.01214 0.01242 Eigenvalues --- 0.01323 0.01385 0.01701 0.01732 0.01923 Eigenvalues --- 0.01989 0.02203 0.02610 0.02693 0.02776 Eigenvalues --- 0.03714 0.04853 0.04878 0.05697 0.06462 Eigenvalues --- 0.06540 0.07245 0.09119 0.09648 0.10147 Eigenvalues --- 0.10729 0.11542 0.12272 0.26300 0.27935 Eigenvalues --- 0.29481 0.30771 0.32246 0.38404 0.39002 Eigenvalues --- 0.40209 0.40251 0.40295 0.40332 0.41409 Eigenvalues --- 0.43078 0.50963 Eigenvectors required to have negative eigenvalues: R7 R13 R10 R8 R15 1 0.43308 -0.42483 0.17424 0.17009 -0.15716 R14 A39 A21 A30 D43 1 -0.15526 0.14272 0.14202 -0.14011 0.13803 RFO step: Lambda0=3.268964938D-07 Lambda=-2.93560968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200175 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62554 0.00000 0.00000 -0.00013 -0.00013 2.62540 R3 2.62528 -0.00008 0.00000 0.00008 0.00009 2.62536 R4 5.24218 0.00005 0.00000 0.00483 0.00483 5.24701 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.02990 0.00005 0.00000 0.00013 0.00013 2.03003 R7 3.81518 0.00001 0.00000 0.00255 0.00255 3.81773 R8 4.52036 -0.00002 0.00000 -0.00035 -0.00035 4.52001 R9 5.24130 0.00004 0.00000 0.00585 0.00584 5.24714 R10 4.51883 0.00001 0.00000 0.00190 0.00191 4.52073 R11 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R12 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03001 R13 3.81760 0.00011 0.00000 0.00044 0.00043 3.81803 R14 4.52064 0.00001 0.00000 -0.00001 -0.00001 4.52063 R15 4.52057 0.00001 0.00000 0.00006 0.00006 4.52063 R16 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03307 R17 2.62569 -0.00004 0.00000 -0.00038 -0.00038 2.62531 R18 2.62524 -0.00007 0.00000 0.00017 0.00017 2.62541 R19 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R20 2.03005 0.00003 0.00000 -0.00009 -0.00009 2.02996 R21 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R22 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 A1 2.06269 0.00001 0.00000 0.00017 0.00017 2.06286 A2 2.06293 0.00002 0.00000 -0.00003 -0.00003 2.06290 A3 1.51412 0.00001 0.00000 0.00101 0.00101 1.51513 A4 2.10343 -0.00004 0.00000 -0.00042 -0.00043 2.10301 A5 1.86652 -0.00002 0.00000 -0.00003 -0.00003 1.86649 A6 2.07741 -0.00003 0.00000 -0.00035 -0.00035 2.07706 A7 2.07460 0.00000 0.00000 -0.00005 -0.00005 2.07455 A8 1.77684 0.00003 0.00000 0.00090 0.00090 1.77774 A9 1.98662 0.00001 0.00000 -0.00015 -0.00015 1.98647 A10 1.75512 0.00002 0.00000 0.00030 0.00031 1.75543 A11 1.49429 0.00001 0.00000 -0.00115 -0.00115 1.49314 A12 2.14163 -0.00001 0.00000 -0.00043 -0.00043 2.14120 A13 1.28299 0.00000 0.00000 -0.00115 -0.00116 1.28183 A14 2.07665 -0.00001 0.00000 0.00036 0.00036 2.07700 A15 2.07512 0.00000 0.00000 -0.00039 -0.00039 2.07473 A16 1.77807 0.00001 0.00000 -0.00040 -0.00040 1.77766 A17 1.58155 0.00000 0.00000 -0.00190 -0.00191 1.57964 A18 1.98643 0.00002 0.00000 0.00007 0.00007 1.98650 A19 1.75493 0.00001 0.00000 0.00050 0.00050 1.75543 A20 1.49101 0.00003 0.00000 0.00202 0.00203 1.49303 A21 2.14075 -0.00005 0.00000 0.00015 0.00015 2.14089 A22 1.51388 0.00000 0.00000 0.00125 0.00125 1.51513 A23 1.86693 -0.00002 0.00000 -0.00065 -0.00065 1.86628 A24 2.06287 0.00001 0.00000 -0.00005 -0.00006 2.06281 A25 2.06308 0.00001 0.00000 -0.00029 -0.00029 2.06279 A26 2.10306 -0.00002 0.00000 0.00013 0.00012 2.10318 A27 1.77699 0.00003 0.00000 0.00059 0.00059 1.77757 A28 1.75508 0.00002 0.00000 0.00032 0.00032 1.75540 A29 1.49409 0.00001 0.00000 -0.00087 -0.00087 1.49322 A30 2.14266 -0.00002 0.00000 -0.00195 -0.00195 2.14071 A31 2.07745 -0.00003 0.00000 -0.00040 -0.00040 2.07705 A32 2.07406 0.00002 0.00000 0.00085 0.00085 2.07492 A33 1.98658 0.00000 0.00000 -0.00014 -0.00014 1.98644 A34 1.28238 0.00002 0.00000 -0.00029 -0.00029 1.28208 A35 1.77800 0.00002 0.00000 -0.00030 -0.00030 1.77770 A36 1.75476 0.00002 0.00000 0.00068 0.00069 1.75545 A37 1.58148 0.00000 0.00000 -0.00180 -0.00180 1.57968 A38 1.49083 0.00003 0.00000 0.00222 0.00222 1.49305 A39 2.14080 -0.00005 0.00000 0.00009 0.00009 2.14089 A40 2.07669 -0.00001 0.00000 0.00031 0.00031 2.07700 A41 2.07513 0.00000 0.00000 -0.00042 -0.00041 2.07472 A42 1.98648 0.00002 0.00000 0.00001 0.00001 1.98649 D1 0.31587 0.00004 0.00000 0.00011 0.00011 0.31598 D2 2.87192 0.00000 0.00000 -0.00094 -0.00094 2.87097 D3 -1.59136 0.00000 0.00000 -0.00072 -0.00071 -1.59208 D4 3.10382 0.00001 0.00000 -0.00080 -0.00080 3.10302 D5 -0.62332 -0.00003 0.00000 -0.00185 -0.00185 -0.62517 D6 1.19658 -0.00002 0.00000 -0.00162 -0.00162 1.19496 D7 -0.31292 -0.00002 0.00000 -0.00273 -0.00273 -0.31565 D8 -2.86812 -0.00005 0.00000 -0.00284 -0.00284 -2.87095 D9 1.59457 0.00000 0.00000 -0.00224 -0.00224 1.59233 D10 1.17261 0.00001 0.00000 -0.00149 -0.00148 1.17112 D11 -3.10082 0.00001 0.00000 -0.00187 -0.00186 -3.10268 D12 0.62717 -0.00002 0.00000 -0.00197 -0.00197 0.62520 D13 -1.19333 0.00003 0.00000 -0.00137 -0.00137 -1.19471 D14 -1.61529 0.00004 0.00000 -0.00062 -0.00062 -1.61591 D15 -1.98001 -0.00003 0.00000 -0.00391 -0.00391 -1.98391 D16 1.74798 -0.00006 0.00000 -0.00401 -0.00401 1.74397 D17 -0.07252 -0.00001 0.00000 -0.00342 -0.00342 -0.07593 D18 -0.49448 0.00000 0.00000 -0.00266 -0.00266 -0.49714 D19 3.09147 0.00002 0.00000 0.00345 0.00346 3.09493 D20 -1.12316 0.00005 0.00000 0.00374 0.00374 -1.11942 D21 1.38618 0.00005 0.00000 0.00066 0.00066 1.38684 D22 -2.31195 -0.00001 0.00000 -0.00040 -0.00040 -2.31235 D23 -0.55583 0.00000 0.00000 -0.00228 -0.00228 -0.55811 D24 -0.96296 -0.00001 0.00000 0.00323 0.00323 -0.95972 D25 -3.10809 0.00001 0.00000 0.00333 0.00333 -3.10476 D26 -3.10802 0.00001 0.00000 0.00317 0.00317 -3.10484 D27 1.03003 0.00003 0.00000 0.00328 0.00328 1.03331 D28 3.09244 0.00001 0.00000 0.00206 0.00207 3.09450 D29 -1.12207 0.00002 0.00000 0.00209 0.00209 -1.11998 D30 0.95605 0.00003 0.00000 0.00325 0.00325 0.95931 D31 3.10061 0.00003 0.00000 0.00373 0.00374 3.10435 D32 3.10065 0.00003 0.00000 0.00368 0.00368 3.10433 D33 -1.03798 0.00003 0.00000 0.00416 0.00416 -1.03381 D34 -1.59085 0.00000 0.00000 -0.00134 -0.00134 -1.59220 D35 0.31644 0.00003 0.00000 -0.00073 -0.00073 0.31571 D36 2.87150 0.00001 0.00000 -0.00019 -0.00019 2.87131 D37 1.19696 -0.00003 0.00000 -0.00210 -0.00210 1.19486 D38 3.10425 0.00000 0.00000 -0.00149 -0.00149 3.10276 D39 -0.62387 -0.00001 0.00000 -0.00095 -0.00095 -0.62482 D40 -0.07292 0.00001 0.00000 -0.00284 -0.00284 -0.07575 D41 -0.49489 0.00002 0.00000 -0.00207 -0.00207 -0.49696 D42 -1.98018 -0.00002 0.00000 -0.00360 -0.00360 -1.98378 D43 1.74760 -0.00004 0.00000 -0.00343 -0.00343 1.74417 D44 1.59418 0.00001 0.00000 -0.00183 -0.00183 1.59235 D45 1.17221 0.00001 0.00000 -0.00106 -0.00106 1.17115 D46 -0.31308 -0.00002 0.00000 -0.00259 -0.00259 -0.31567 D47 -2.86849 -0.00005 0.00000 -0.00242 -0.00242 -2.87091 D48 -1.19359 0.00003 0.00000 -0.00112 -0.00112 -1.19470 D49 -1.61556 0.00004 0.00000 -0.00035 -0.00035 -1.61591 D50 -3.10085 0.00000 0.00000 -0.00188 -0.00188 -3.10273 D51 0.62693 -0.00002 0.00000 -0.00171 -0.00171 0.62522 D52 -0.55583 0.00000 0.00000 -0.00227 -0.00227 -0.55810 D53 1.38680 0.00003 0.00000 -0.00031 -0.00031 1.38648 D54 -2.31224 0.00000 0.00000 0.00009 0.00009 -2.31215 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006703 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.304367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110878 1.168561 0.683489 2 1 0 0.222557 2.084874 1.236073 3 6 0 -1.172949 0.680464 0.474407 4 1 0 -2.010157 1.345346 0.595947 5 1 0 -1.324759 -0.076072 -0.272994 6 6 0 1.210869 0.326314 0.579835 7 1 0 2.191165 0.721147 0.782074 8 1 0 1.200785 -0.451283 -0.161258 9 6 0 -0.323521 -1.369895 1.970535 10 1 0 -0.435390 -2.286193 1.417957 11 6 0 -1.423409 -0.527567 2.074210 12 1 0 -2.403773 -0.922285 1.872088 13 1 0 -1.413265 0.250295 2.814986 14 6 0 0.960447 -0.882130 2.179531 15 1 0 1.797455 -1.547213 2.057653 16 1 0 1.112687 -0.125666 2.926913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389304 2.121306 0.000000 4 H 2.130190 2.437555 1.075991 0.000000 5 H 2.127210 3.056331 1.074244 1.801460 0.000000 6 C 1.389281 2.121307 2.412287 3.378416 2.705299 7 H 2.130138 2.437475 3.378398 4.251514 3.756387 8 H 2.127296 3.056396 2.705464 3.756512 2.555707 9 C 2.879053 3.573943 2.676546 3.479478 2.776666 10 H 3.573958 4.424049 3.199271 4.042730 2.921460 11 C 2.676750 3.199457 2.020257 2.457099 2.392268 12 H 3.479637 4.042911 2.457080 2.631657 2.545923 13 H 2.776599 2.921397 2.391884 2.545496 3.106440 14 C 2.676797 3.199642 3.146510 4.036567 3.447720 15 H 3.479697 4.043187 4.036399 5.000139 4.164659 16 H 2.776976 2.921945 3.448009 4.165266 4.022811 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801477 0.000000 9 C 2.676849 3.479733 2.777030 0.000000 10 H 3.199658 4.043171 2.921966 1.075852 0.000000 11 C 3.146695 4.036588 3.448119 1.389252 2.121230 12 H 4.036651 5.000245 4.165234 2.130140 2.437419 13 H 3.447862 4.164894 4.022871 2.127359 3.056420 14 C 2.020414 2.457244 2.392213 1.389305 2.121261 15 H 2.457261 2.632028 2.545711 2.130157 2.437395 16 H 2.392217 2.545691 3.106539 2.127313 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074207 1.801418 0.000000 14 C 2.412380 3.378477 2.705678 0.000000 15 H 3.378449 4.251503 3.756768 1.075998 0.000000 16 H 2.705626 3.756694 2.556229 1.074241 1.801476 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 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124691 -0.198642 8 1 0 0.823947 1.277426 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279558 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299230 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907615 4.0338662 2.4717250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7614691021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619322448 A.U. after 10 cycles Convg = 0.5147D-08 -V/T = 2.0017 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 -0.000010575 -0.000033203 0.000008744 2 1 0.000003367 -0.000000908 -0.000001675 3 6 0.000012683 0.000019881 -0.000040784 4 1 -0.000004359 -0.000002562 0.000012559 5 1 -0.000011806 -0.000005677 0.000006931 6 6 0.000000290 0.000028337 -0.000004552 7 1 0.000000069 -0.000010818 0.000006659 8 1 -0.000001639 -0.000004480 -0.000001906 9 6 0.000059724 -0.000000072 0.000004149 10 1 -0.000003608 -0.000000768 0.000005629 11 6 -0.000026426 0.000020260 -0.000035101 12 1 0.000002215 0.000000601 -0.000006070 13 1 0.000011138 -0.000003687 0.000037102 14 6 -0.000032512 -0.000017144 0.000019497 15 1 0.000001399 0.000008670 -0.000008700 16 1 0.000000039 0.000001570 -0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059724 RMS 0.000017296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030992 RMS 0.000005545 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 9 10 11 12 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04759 0.00413 0.00961 0.01187 0.01308 Eigenvalues --- 0.01384 0.01398 0.01709 0.01740 0.01925 Eigenvalues --- 0.02003 0.02165 0.02592 0.02754 0.02806 Eigenvalues --- 0.03704 0.04869 0.04938 0.05726 0.06460 Eigenvalues --- 0.06561 0.07250 0.09120 0.09717 0.10152 Eigenvalues --- 0.10728 0.11553 0.12296 0.26308 0.27941 Eigenvalues --- 0.29483 0.30704 0.32249 0.38405 0.39002 Eigenvalues --- 0.40209 0.40251 0.40290 0.40332 0.41414 Eigenvalues --- 0.43089 0.50983 Eigenvectors required to have negative eigenvalues: R7 R13 R8 R10 R15 1 0.43520 -0.42338 0.18042 0.17562 -0.15797 R14 A39 A21 D16 A12 1 -0.15669 0.14143 0.14088 0.13927 -0.13869 RFO step: Lambda0=2.445735565D-09 Lambda=-1.14044471D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031309 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62540 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R3 2.62536 -0.00001 0.00000 0.00002 0.00002 2.62538 R4 5.24701 0.00000 0.00000 0.00078 0.00078 5.24779 R5 2.03333 0.00000 0.00000 0.00002 0.00002 2.03334 R6 2.03003 0.00000 0.00000 -0.00006 -0.00006 2.02997 R7 3.81773 -0.00001 0.00000 0.00018 0.00018 3.81791 R8 4.52001 0.00001 0.00000 0.00104 0.00104 4.52105 R9 5.24714 0.00001 0.00000 0.00056 0.00056 5.24770 R10 4.52073 -0.00001 0.00000 -0.00069 -0.00069 4.52004 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.03001 0.00000 0.00000 0.00003 0.00003 2.03003 R13 3.81803 0.00000 0.00000 -0.00005 -0.00005 3.81798 R14 4.52063 0.00000 0.00000 -0.00002 -0.00002 4.52061 R15 4.52063 0.00000 0.00000 0.00001 0.00001 4.52064 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62531 0.00002 0.00000 0.00012 0.00012 2.62543 R18 2.62541 -0.00003 0.00000 -0.00009 -0.00009 2.62531 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R20 2.02996 0.00001 0.00000 0.00010 0.00010 2.03005 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R22 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03000 A1 2.06286 0.00000 0.00000 -0.00007 -0.00007 2.06280 A2 2.06290 -0.00001 0.00000 -0.00015 -0.00015 2.06275 A3 1.51513 0.00000 0.00000 0.00010 0.00010 1.51523 A4 2.10301 0.00000 0.00000 0.00023 0.00023 2.10323 A5 1.86649 0.00000 0.00000 -0.00019 -0.00019 1.86629 A6 2.07706 0.00000 0.00000 -0.00004 -0.00004 2.07703 A7 2.07455 0.00000 0.00000 0.00051 0.00051 2.07506 A8 1.77774 0.00000 0.00000 -0.00019 -0.00019 1.77755 A9 1.98647 0.00000 0.00000 -0.00001 -0.00001 1.98645 A10 1.75543 -0.00001 0.00000 -0.00016 -0.00016 1.75527 A11 1.49314 0.00000 0.00000 -0.00022 -0.00022 1.49293 A12 2.14120 0.00000 0.00000 -0.00064 -0.00064 2.14056 A13 1.28183 0.00000 0.00000 0.00009 0.00009 1.28192 A14 2.07700 0.00000 0.00000 0.00009 0.00009 2.07710 A15 2.07473 0.00000 0.00000 0.00000 0.00000 2.07474 A16 1.77766 0.00000 0.00000 -0.00008 -0.00008 1.77759 A17 1.57964 0.00000 0.00000 -0.00025 -0.00025 1.57939 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A19 1.75543 0.00000 0.00000 -0.00014 -0.00014 1.75529 A20 1.49303 0.00000 0.00000 0.00005 0.00005 1.49308 A21 2.14089 0.00000 0.00000 0.00005 0.00005 2.14094 A22 1.51513 0.00000 0.00000 0.00011 0.00011 1.51524 A23 1.86628 0.00001 0.00000 0.00030 0.00029 1.86658 A24 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A25 2.06279 0.00000 0.00000 0.00013 0.00013 2.06292 A26 2.10318 0.00000 0.00000 -0.00017 -0.00017 2.10301 A27 1.77757 0.00000 0.00000 0.00024 0.00024 1.77781 A28 1.75540 0.00000 0.00000 -0.00006 -0.00006 1.75534 A29 1.49322 -0.00001 0.00000 -0.00037 -0.00037 1.49285 A30 2.14071 0.00001 0.00000 0.00054 0.00054 2.14124 A31 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A32 2.07492 -0.00001 0.00000 -0.00041 -0.00041 2.07450 A33 1.98644 0.00000 0.00000 0.00004 0.00004 1.98648 A34 1.28208 -0.00001 0.00000 -0.00050 -0.00050 1.28158 A35 1.77770 0.00000 0.00000 -0.00016 -0.00016 1.77754 A36 1.75545 0.00000 0.00000 -0.00016 -0.00016 1.75529 A37 1.57968 0.00000 0.00000 -0.00033 -0.00033 1.57935 A38 1.49305 0.00000 0.00000 0.00001 0.00001 1.49307 A39 2.14089 0.00000 0.00000 0.00005 0.00005 2.14094 A40 2.07700 0.00000 0.00000 0.00010 0.00010 2.07710 A41 2.07472 0.00000 0.00000 0.00003 0.00003 2.07475 A42 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 D1 0.31598 -0.00001 0.00000 -0.00057 -0.00057 0.31540 D2 2.87097 0.00000 0.00000 0.00027 0.00027 2.87124 D3 -1.59208 0.00000 0.00000 -0.00024 -0.00024 -1.59232 D4 3.10302 -0.00001 0.00000 -0.00056 -0.00056 3.10246 D5 -0.62517 0.00000 0.00000 0.00028 0.00028 -0.62489 D6 1.19496 0.00000 0.00000 -0.00023 -0.00023 1.19473 D7 -0.31565 0.00000 0.00000 -0.00010 -0.00010 -0.31575 D8 -2.87095 0.00000 0.00000 -0.00030 -0.00030 -2.87125 D9 1.59233 0.00000 0.00000 -0.00028 -0.00028 1.59205 D10 1.17112 0.00000 0.00000 -0.00019 -0.00019 1.17094 D11 -3.10268 0.00000 0.00000 -0.00013 -0.00013 -3.10281 D12 0.62520 0.00000 0.00000 -0.00033 -0.00033 0.62487 D13 -1.19471 0.00000 0.00000 -0.00030 -0.00030 -1.19501 D14 -1.61591 0.00000 0.00000 -0.00021 -0.00021 -1.61613 D15 -1.98391 0.00001 0.00000 -0.00005 -0.00005 -1.98396 D16 1.74397 0.00000 0.00000 -0.00025 -0.00025 1.74372 D17 -0.07593 0.00000 0.00000 -0.00023 -0.00023 -0.07616 D18 -0.49714 0.00001 0.00000 -0.00014 -0.00014 -0.49728 D19 3.09493 0.00000 0.00000 -0.00017 -0.00017 3.09476 D20 -1.11942 -0.00001 0.00000 -0.00031 -0.00031 -1.11973 D21 1.38684 -0.00001 0.00000 -0.00047 -0.00047 1.38637 D22 -2.31235 0.00000 0.00000 0.00030 0.00030 -2.31205 D23 -0.55811 0.00000 0.00000 -0.00035 -0.00035 -0.55846 D24 -0.95972 0.00001 0.00000 0.00044 0.00043 -0.95929 D25 -3.10476 0.00000 0.00000 0.00037 0.00037 -3.10439 D26 -3.10484 0.00000 0.00000 0.00060 0.00060 -3.10424 D27 1.03331 0.00000 0.00000 0.00054 0.00054 1.03384 D28 3.09450 0.00000 0.00000 0.00082 0.00082 3.09533 D29 -1.11998 0.00001 0.00000 0.00103 0.00103 -1.11895 D30 0.95931 0.00000 0.00000 0.00045 0.00045 0.95975 D31 3.10435 0.00000 0.00000 0.00043 0.00043 3.10478 D32 3.10433 0.00001 0.00000 0.00047 0.00047 3.10480 D33 -1.03381 0.00001 0.00000 0.00046 0.00046 -1.03335 D34 -1.59220 0.00000 0.00000 0.00000 0.00000 -1.59219 D35 0.31571 0.00000 0.00000 0.00009 0.00009 0.31580 D36 2.87131 -0.00001 0.00000 -0.00058 -0.00058 2.87073 D37 1.19486 0.00000 0.00000 -0.00001 -0.00001 1.19484 D38 3.10276 0.00000 0.00000 0.00007 0.00007 3.10284 D39 -0.62482 0.00000 0.00000 -0.00059 -0.00059 -0.62542 D40 -0.07575 0.00000 0.00000 -0.00064 -0.00064 -0.07639 D41 -0.49696 0.00000 0.00000 -0.00055 -0.00055 -0.49751 D42 -1.98378 0.00000 0.00000 -0.00038 -0.00038 -1.98416 D43 1.74417 0.00000 0.00000 -0.00070 -0.00070 1.74346 D44 1.59235 0.00000 0.00000 -0.00029 -0.00029 1.59206 D45 1.17115 0.00000 0.00000 -0.00021 -0.00021 1.17094 D46 -0.31567 0.00001 0.00000 -0.00003 -0.00003 -0.31570 D47 -2.87091 0.00000 0.00000 -0.00036 -0.00036 -2.87127 D48 -1.19470 0.00000 0.00000 -0.00026 -0.00026 -1.19496 D49 -1.61591 0.00000 0.00000 -0.00017 -0.00017 -1.61608 D50 -3.10273 0.00001 0.00000 0.00000 0.00000 -3.10272 D51 0.62522 0.00000 0.00000 -0.00033 -0.00033 0.62489 D52 -0.55810 0.00000 0.00000 -0.00038 -0.00038 -0.55848 D53 1.38648 0.00000 0.00000 0.00041 0.00041 1.38689 D54 -2.31215 0.00000 0.00000 -0.00023 -0.00023 -2.31238 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-5.580186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R9 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R14 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R15 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R19 R(11,12) 1.076 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1934 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1953 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8106 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4935 -DE/DX = 0.0 ! ! A5 A(6,1,13) 106.9419 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.007 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.8628 -DE/DX = 0.0 ! ! A8 A(1,3,11) 101.8568 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8163 -DE/DX = 0.0 ! ! A10 A(4,3,11) 100.5786 -DE/DX = 0.0 ! ! A11 A(4,3,13) 85.5507 -DE/DX = 0.0 ! ! A12 A(5,3,13) 122.6815 -DE/DX = 0.0 ! ! A13 A(3,5,9) 73.4434 -DE/DX = 0.0 ! ! A14 A(1,6,7) 119.0036 -DE/DX = 0.0 ! ! A15 A(1,6,8) 118.8735 -DE/DX = 0.0 ! ! A16 A(1,6,14) 101.8527 -DE/DX = 0.0 ! ! A17 A(1,6,16) 90.5068 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8182 -DE/DX = 0.0 ! ! A19 A(7,6,14) 100.5785 -DE/DX = 0.0 ! ! A20 A(7,6,16) 85.5444 -DE/DX = 0.0 ! ! A21 A(8,6,16) 122.6641 -DE/DX = 0.0 ! ! A22 A(5,9,10) 86.8106 -DE/DX = 0.0 ! ! A23 A(5,9,14) 106.9301 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1905 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1889 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5034 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8474 -DE/DX = 0.0 ! ! A28 A(3,11,12) 100.5771 -DE/DX = 0.0 ! ! A29 A(5,11,12) 85.555 -DE/DX = 0.0 ! ! A30 A(5,11,13) 122.6536 -DE/DX = 0.0 ! ! A31 A(9,11,12) 119.0064 -DE/DX = 0.0 ! ! A32 A(9,11,13) 118.8839 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.8148 -DE/DX = 0.0 ! ! A34 A(1,13,11) 73.4579 -DE/DX = 0.0 ! ! A35 A(6,14,9) 101.8548 -DE/DX = 0.0 ! ! A36 A(6,14,15) 100.5796 -DE/DX = 0.0 ! ! A37 A(8,14,9) 90.5089 -DE/DX = 0.0 ! ! A38 A(8,14,15) 85.5457 -DE/DX = 0.0 ! ! A39 A(8,14,16) 122.6639 -DE/DX = 0.0 ! ! A40 A(9,14,15) 119.0034 -DE/DX = 0.0 ! ! A41 A(9,14,16) 118.8726 -DE/DX = 0.0 ! ! A42 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1041 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4947 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2194 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7899 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8195 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4664 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0854 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4934 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2338 -DE/DX = 0.0 ! ! D10 D(2,1,6,16) 67.1004 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.7708 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.8212 -DE/DX = 0.0 ! ! D13 D(3,1,6,14) -68.4516 -DE/DX = 0.0 ! ! D14 D(3,1,6,16) -92.585 -DE/DX = 0.0 ! ! D15 D(13,1,6,7) -113.6699 -DE/DX = 0.0 ! ! D16 D(13,1,6,8) 99.9221 -DE/DX = 0.0 ! ! D17 D(13,1,6,14) -4.3507 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) -28.4841 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) 177.3264 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) -64.1379 -DE/DX = 0.0 ! ! D21 D(1,3,5,9) 79.4603 -DE/DX = 0.0 ! ! D22 D(4,3,5,9) -132.488 -DE/DX = 0.0 ! ! D23 D(13,3,5,9) -31.9773 -DE/DX = 0.0 ! ! D24 D(1,3,11,9) -54.9881 -DE/DX = 0.0 ! ! D25 D(1,3,11,12) -177.8896 -DE/DX = 0.0 ! ! D26 D(4,3,11,9) -177.8943 -DE/DX = 0.0 ! ! D27 D(4,3,11,12) 59.2042 -DE/DX = 0.0 ! ! D28 D(3,5,9,10) 177.3021 -DE/DX = 0.0 ! ! D29 D(3,5,9,14) -64.1702 -DE/DX = 0.0 ! ! D30 D(1,6,14,9) 54.9642 -DE/DX = 0.0 ! ! D31 D(1,6,14,15) 177.8661 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 177.8651 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -59.233 -DE/DX = 0.0 ! ! D34 D(10,9,11,3) -91.2261 -DE/DX = 0.0 ! ! D35 D(10,9,11,12) 18.0891 -DE/DX = 0.0 ! ! D36 D(10,9,11,13) 164.5139 -DE/DX = 0.0 ! ! D37 D(14,9,11,3) 68.4602 -DE/DX = 0.0 ! ! D38 D(14,9,11,12) 177.7753 -DE/DX = 0.0 ! ! D39 D(14,9,11,13) -35.7998 -DE/DX = 0.0 ! ! D40 D(5,9,14,6) -4.3404 -DE/DX = 0.0 ! ! D41 D(5,9,14,8) -28.4737 -DE/DX = 0.0 ! ! D42 D(5,9,14,15) -113.6622 -DE/DX = 0.0 ! ! D43 D(5,9,14,16) 99.9333 -DE/DX = 0.0 ! ! D44 D(10,9,14,6) 91.2352 -DE/DX = 0.0 ! ! D45 D(10,9,14,8) 67.1018 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -18.0867 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -164.4912 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -68.4514 -DE/DX = 0.0 ! ! D49 D(11,9,14,8) -92.5848 -DE/DX = 0.0 ! ! D50 D(11,9,14,15) -177.7732 -DE/DX = 0.0 ! ! D51 D(11,9,14,16) 35.8223 -DE/DX = 0.0 ! ! D52 D(5,11,13,1) -31.9768 -DE/DX = 0.0 ! ! D53 D(9,11,13,1) 79.4397 -DE/DX = 0.0 ! ! D54 D(12,11,13,1) -132.4763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110878 1.168561 0.683489 2 1 0 0.222557 2.084874 1.236073 3 6 0 -1.172949 0.680464 0.474407 4 1 0 -2.010157 1.345346 0.595947 5 1 0 -1.324759 -0.076072 -0.272994 6 6 0 1.210869 0.326314 0.579835 7 1 0 2.191165 0.721147 0.782074 8 1 0 1.200785 -0.451283 -0.161258 9 6 0 -0.323521 -1.369895 1.970535 10 1 0 -0.435390 -2.286193 1.417957 11 6 0 -1.423409 -0.527567 2.074210 12 1 0 -2.403773 -0.922285 1.872088 13 1 0 -1.413265 0.250295 2.814986 14 6 0 0.960447 -0.882130 2.179531 15 1 0 1.797455 -1.547213 2.057653 16 1 0 1.112687 -0.125666 2.926913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389304 2.121306 0.000000 4 H 2.130190 2.437555 1.075991 0.000000 5 H 2.127210 3.056331 1.074244 1.801460 0.000000 6 C 1.389281 2.121307 2.412287 3.378416 2.705299 7 H 2.130138 2.437475 3.378398 4.251514 3.756387 8 H 2.127296 3.056396 2.705464 3.756512 2.555707 9 C 2.879053 3.573943 2.676546 3.479478 2.776666 10 H 3.573958 4.424049 3.199271 4.042730 2.921460 11 C 2.676750 3.199457 2.020257 2.457099 2.392268 12 H 3.479637 4.042911 2.457080 2.631657 2.545923 13 H 2.776599 2.921397 2.391884 2.545496 3.106440 14 C 2.676797 3.199642 3.146510 4.036567 3.447720 15 H 3.479697 4.043187 4.036399 5.000139 4.164659 16 H 2.776976 2.921945 3.448009 4.165266 4.022811 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801477 0.000000 9 C 2.676849 3.479733 2.777030 0.000000 10 H 3.199658 4.043171 2.921966 1.075852 0.000000 11 C 3.146695 4.036588 3.448119 1.389252 2.121230 12 H 4.036651 5.000245 4.165234 2.130140 2.437419 13 H 3.447862 4.164894 4.022871 2.127359 3.056420 14 C 2.020414 2.457244 2.392213 1.389305 2.121261 15 H 2.457261 2.632028 2.545711 2.130157 2.437395 16 H 2.392217 2.545691 3.106539 2.127313 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074207 1.801418 0.000000 14 C 2.412380 3.378477 2.705678 0.000000 15 H 3.378449 4.251503 3.756768 1.075998 0.000000 16 H 2.705626 3.756694 2.556229 1.074241 1.801476 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 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124691 -0.198642 8 1 0 0.823947 1.277426 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279558 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299230 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907615 4.0338662 2.4717250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62731 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95849 2.00060 2.28238 2.30814 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303795 0.407688 0.438416 -0.044473 -0.049743 0.438470 2 H 0.407688 0.468730 -0.042375 -0.002378 0.002275 -0.042371 3 C 0.438416 -0.042375 5.373275 0.387641 0.397083 -0.112881 4 H -0.044473 -0.002378 0.387641 0.471760 -0.024077 0.003386 5 H -0.049743 0.002275 0.397083 -0.024077 0.474422 0.000553 6 C 0.438470 -0.042371 -0.112881 0.003386 0.000553 5.373123 7 H -0.044486 -0.002378 0.003387 -0.000062 -0.000042 0.387642 8 H -0.049727 0.002274 0.000553 -0.000042 0.001856 0.397084 9 C -0.052659 0.000010 -0.055850 0.001084 -0.006392 -0.055795 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055820 0.000216 0.093334 -0.010555 -0.021009 -0.018439 12 H 0.001084 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.021027 -0.000563 0.000960 0.000461 14 C -0.055812 0.000217 -0.018451 0.000187 0.000461 0.093294 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006388 0.000397 0.000461 -0.000011 -0.000005 -0.021005 7 8 9 10 11 12 1 C -0.044486 -0.049727 -0.052659 0.000010 -0.055820 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003387 0.000553 -0.055850 0.000216 0.093334 -0.010549 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010555 -0.000292 5 H -0.000042 0.001856 -0.006392 0.000398 -0.021009 -0.000563 6 C 0.387642 0.397084 -0.055795 0.000218 -0.018439 0.000187 7 H 0.471769 -0.024078 0.001083 -0.000016 0.000187 0.000000 8 H -0.024078 0.474391 -0.006388 0.000397 0.000460 -0.000011 9 C 0.001083 -0.006388 5.303746 0.407692 0.438423 -0.044482 10 H -0.000016 0.000397 0.407692 0.468733 -0.042383 -0.002378 11 C 0.000187 0.000460 0.438423 -0.042383 5.373184 0.387643 12 H 0.000000 -0.000011 -0.044482 -0.002378 0.387643 0.471752 13 H -0.000011 -0.000005 -0.049709 0.002274 0.397084 -0.024079 14 C -0.010544 -0.021008 0.438469 -0.042377 -0.112840 0.003385 15 H -0.000292 -0.000563 -0.044485 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049728 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006392 -0.055812 0.001083 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000397 3 C -0.021027 -0.018451 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093294 -0.010542 -0.021005 7 H -0.000011 -0.010544 -0.000292 -0.000563 8 H -0.000005 -0.021008 -0.000563 0.000959 9 C -0.049709 0.438469 -0.044485 -0.049728 10 H 0.002274 -0.042377 -0.002379 0.002274 11 C 0.397084 -0.112840 0.003386 0.000554 12 H -0.024079 0.003385 -0.000062 -0.000042 13 H 0.474371 0.000556 -0.000042 0.001854 14 C 0.000556 5.373146 0.387641 0.397082 15 H -0.000042 0.387641 0.471770 -0.024080 16 H 0.001854 0.397082 -0.024080 0.474398 Mulliken atomic charges: 1 1 C -0.225045 2 H 0.207326 3 C -0.433420 4 H 0.218413 5 H 0.223834 6 C -0.433385 7 H 0.218405 8 H 0.223847 9 C -0.225019 10 H 0.207334 11 C -0.433423 12 H 0.218423 13 H 0.223871 14 C -0.433407 15 H 0.218404 16 H 0.223842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017720 3 C 0.008827 6 C 0.008866 9 C -0.017685 11 C 0.008871 14 C 0.008840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6424 ZZ= -36.8769 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3221 ZZ= 2.0876 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0018 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0011 XZZ= 0.0009 YZZ= 0.0008 YYZ= -0.0007 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6274 YYYY= -308.2183 ZZZZ= -86.4964 XXXY= 0.0490 XXXZ= -13.2386 YYYX= 0.0150 YYYZ= 0.0112 ZZZX= -2.6555 ZZZY= 0.0034 XXYY= -111.4742 XXZZ= -73.4619 YYZZ= -68.8260 XXYZ= 0.0033 YYXZ= -4.0249 ZZXY= 0.0013 N-N= 2.317614691021D+02 E-N=-1.001863749707D+03 KE= 2.312267532343D+02 1|1|UNPC-CHWS-143|FTS|RHF|3-21G|C6H10|MH2710|12-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.1108783308,1.1685607568,0.6834892816|H,0.222556994,2.084874454 9,1.2360731113|C,-1.1729490799,0.6804641498,0.4744068671|H,-2.01015702 63,1.3453456435,0.5959466422|H,-1.3247587357,-0.0760719148,-0.27299391 6|C,1.2108691196,0.3263142403,0.5798353788|H,2.1911646942,0.7211471382 ,0.7820737916|H,1.2007848689,-0.4512828484,-0.1612576818|C,-0.32352075 ,-1.3698952189,1.9705345327|H,-0.4353895673,-2.2861933261,1.4179571858 |C,-1.4234090114,-0.5275666692,2.0742098336|H,-2.403772611,-0.92228492 99,1.8720880547|H,-1.4132646236,0.250294947,2.8149860056|C,0.960446930 9,-0.8821299373,2.1795310183|H,1.797454583,-1.5472133668,2.0576530528| H,1.1126874337,-0.1256664692,2.9269132417||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6193224|RMSD=5.147e-009|RMSF=1.730e-005|Dipole=-0.0000 797,0.0000053,-0.0000366|Quadrupole=2.358673,-0.3770093,-1.9816637,-0. 5565994,0.6443063,3.0117065|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:03:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\allyl-chair-transition-opt-freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1108783308,1.1685607568,0.6834892816 H,0,0.222556994,2.0848744549,1.2360731113 C,0,-1.1729490799,0.6804641498,0.4744068671 H,0,-2.0101570263,1.3453456435,0.5959466422 H,0,-1.3247587357,-0.0760719148,-0.272993916 C,0,1.2108691196,0.3263142403,0.5798353788 H,0,2.1911646942,0.7211471382,0.7820737916 H,0,1.2007848689,-0.4512828484,-0.1612576818 C,0,-0.32352075,-1.3698952189,1.9705345327 H,0,-0.4353895673,-2.2861933261,1.4179571858 C,0,-1.4234090114,-0.5275666692,2.0742098336 H,0,-2.403772611,-0.9222849299,1.8720880547 H,0,-1.4132646236,0.250294947,2.8149860056 C,0,0.9604469309,-0.8821299373,2.1795310183 H,0,1.797454583,-1.5472133668,2.0576530528 H,0,1.1126874337,-0.1256664692,2.9269132417 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7766 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.7767 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R14 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1934 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1953 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8106 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.4935 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 106.9419 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 119.007 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 118.8628 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 101.8568 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8163 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 100.5786 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.5507 calculate D2E/DX2 analytically ! ! A12 A(5,3,13) 122.6815 calculate D2E/DX2 analytically ! ! A13 A(3,5,9) 73.4434 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 119.0036 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 118.8735 calculate D2E/DX2 analytically ! ! A16 A(1,6,14) 101.8527 calculate D2E/DX2 analytically ! ! A17 A(1,6,16) 90.5068 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 113.8182 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 100.5785 calculate D2E/DX2 analytically ! ! A20 A(7,6,16) 85.5444 calculate D2E/DX2 analytically ! ! A21 A(8,6,16) 122.6641 calculate D2E/DX2 analytically ! ! A22 A(5,9,10) 86.8106 calculate D2E/DX2 analytically ! ! A23 A(5,9,14) 106.9301 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 118.1905 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 118.1889 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 120.5034 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 101.8474 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 100.5771 calculate D2E/DX2 analytically ! ! A29 A(5,11,12) 85.555 calculate D2E/DX2 analytically ! ! A30 A(5,11,13) 122.6536 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 119.0064 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 118.8839 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 113.8148 calculate D2E/DX2 analytically ! ! A34 A(1,13,11) 73.4579 calculate D2E/DX2 analytically ! ! A35 A(6,14,9) 101.8548 calculate D2E/DX2 analytically ! ! A36 A(6,14,15) 100.5796 calculate D2E/DX2 analytically ! ! A37 A(8,14,9) 90.5089 calculate D2E/DX2 analytically ! ! A38 A(8,14,15) 85.5457 calculate D2E/DX2 analytically ! ! A39 A(8,14,16) 122.6639 calculate D2E/DX2 analytically ! ! A40 A(9,14,15) 119.0034 calculate D2E/DX2 analytically ! ! A41 A(9,14,16) 118.8726 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 113.8175 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1041 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4947 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2194 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7899 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8195 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4664 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0854 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4934 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2338 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,16) 67.1004 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -177.7708 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 35.8212 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,14) -68.4516 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,16) -92.585 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,7) -113.6699 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,8) 99.9221 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,14) -4.3507 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -28.4841 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) 177.3264 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) -64.1379 calculate D2E/DX2 analytically ! ! D21 D(1,3,5,9) 79.4603 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,9) -132.488 calculate D2E/DX2 analytically ! ! D23 D(13,3,5,9) -31.9773 calculate D2E/DX2 analytically ! ! D24 D(1,3,11,9) -54.9881 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,12) -177.8896 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,9) -177.8943 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,12) 59.2042 calculate D2E/DX2 analytically ! ! D28 D(3,5,9,10) 177.3021 calculate D2E/DX2 analytically ! ! D29 D(3,5,9,14) -64.1702 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,9) 54.9642 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,15) 177.8661 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) 177.8651 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -59.233 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,3) -91.2261 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,12) 18.0891 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,13) 164.5139 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,3) 68.4602 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,12) 177.7753 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,13) -35.7998 calculate D2E/DX2 analytically ! ! D40 D(5,9,14,6) -4.3404 calculate D2E/DX2 analytically ! ! D41 D(5,9,14,8) -28.4737 calculate D2E/DX2 analytically ! ! D42 D(5,9,14,15) -113.6622 calculate D2E/DX2 analytically ! ! D43 D(5,9,14,16) 99.9333 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,6) 91.2352 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,8) 67.1018 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -18.0867 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -164.4912 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -68.4514 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,8) -92.5848 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,15) -177.7732 calculate D2E/DX2 analytically ! ! D51 D(11,9,14,16) 35.8223 calculate D2E/DX2 analytically ! ! D52 D(5,11,13,1) -31.9768 calculate D2E/DX2 analytically ! ! D53 D(9,11,13,1) 79.4397 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,1) -132.4763 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 0.110878 1.168561 0.683489 2 1 0 0.222557 2.084874 1.236073 3 6 0 -1.172949 0.680464 0.474407 4 1 0 -2.010157 1.345346 0.595947 5 1 0 -1.324759 -0.076072 -0.272994 6 6 0 1.210869 0.326314 0.579835 7 1 0 2.191165 0.721147 0.782074 8 1 0 1.200785 -0.451283 -0.161258 9 6 0 -0.323521 -1.369895 1.970535 10 1 0 -0.435390 -2.286193 1.417957 11 6 0 -1.423409 -0.527567 2.074210 12 1 0 -2.403773 -0.922285 1.872088 13 1 0 -1.413265 0.250295 2.814986 14 6 0 0.960447 -0.882130 2.179531 15 1 0 1.797455 -1.547213 2.057653 16 1 0 1.112687 -0.125666 2.926913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389304 2.121306 0.000000 4 H 2.130190 2.437555 1.075991 0.000000 5 H 2.127210 3.056331 1.074244 1.801460 0.000000 6 C 1.389281 2.121307 2.412287 3.378416 2.705299 7 H 2.130138 2.437475 3.378398 4.251514 3.756387 8 H 2.127296 3.056396 2.705464 3.756512 2.555707 9 C 2.879053 3.573943 2.676546 3.479478 2.776666 10 H 3.573958 4.424049 3.199271 4.042730 2.921460 11 C 2.676750 3.199457 2.020257 2.457099 2.392268 12 H 3.479637 4.042911 2.457080 2.631657 2.545923 13 H 2.776599 2.921397 2.391884 2.545496 3.106440 14 C 2.676797 3.199642 3.146510 4.036567 3.447720 15 H 3.479697 4.043187 4.036399 5.000139 4.164659 16 H 2.776976 2.921945 3.448009 4.165266 4.022811 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801477 0.000000 9 C 2.676849 3.479733 2.777030 0.000000 10 H 3.199658 4.043171 2.921966 1.075852 0.000000 11 C 3.146695 4.036588 3.448119 1.389252 2.121230 12 H 4.036651 5.000245 4.165234 2.130140 2.437419 13 H 3.447862 4.164894 4.022871 2.127359 3.056420 14 C 2.020414 2.457244 2.392213 1.389305 2.121261 15 H 2.457261 2.632028 2.545711 2.130157 2.437395 16 H 2.392217 2.545691 3.106539 2.127313 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074207 1.801418 0.000000 14 C 2.412380 3.378477 2.705678 0.000000 15 H 3.378449 4.251503 3.756768 1.075998 0.000000 16 H 2.705626 3.756694 2.556229 1.074241 1.801476 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 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124691 -0.198642 8 1 0 0.823947 1.277426 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279558 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299230 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907615 4.0338662 2.4717250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7614691021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\allyl-chair-transition-opt-freq.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) 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=4687320. SCF Done: E(RHF) = -231.619322448 A.U. after 1 cycles Convg = 0.6387D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.42D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-11 1.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-12 4.36D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.48D-14 7.62D-08. Inverted reduced A of dimension 31 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. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62731 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95849 2.00060 2.28238 2.30814 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303795 0.407688 0.438416 -0.044473 -0.049743 0.438470 2 H 0.407688 0.468730 -0.042375 -0.002378 0.002275 -0.042371 3 C 0.438416 -0.042375 5.373275 0.387641 0.397083 -0.112881 4 H -0.044473 -0.002378 0.387641 0.471760 -0.024077 0.003386 5 H -0.049743 0.002275 0.397083 -0.024077 0.474422 0.000553 6 C 0.438470 -0.042371 -0.112881 0.003386 0.000553 5.373123 7 H -0.044486 -0.002378 0.003387 -0.000062 -0.000042 0.387642 8 H -0.049727 0.002274 0.000553 -0.000042 0.001856 0.397084 9 C -0.052659 0.000010 -0.055850 0.001084 -0.006392 -0.055795 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055820 0.000216 0.093334 -0.010555 -0.021009 -0.018439 12 H 0.001084 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.021027 -0.000563 0.000960 0.000461 14 C -0.055812 0.000217 -0.018451 0.000187 0.000461 0.093294 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006388 0.000397 0.000461 -0.000011 -0.000005 -0.021005 7 8 9 10 11 12 1 C -0.044486 -0.049727 -0.052659 0.000010 -0.055820 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003387 0.000553 -0.055850 0.000216 0.093334 -0.010549 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010555 -0.000292 5 H -0.000042 0.001856 -0.006392 0.000398 -0.021009 -0.000563 6 C 0.387642 0.397084 -0.055795 0.000218 -0.018439 0.000187 7 H 0.471769 -0.024078 0.001083 -0.000016 0.000187 0.000000 8 H -0.024078 0.474391 -0.006388 0.000397 0.000460 -0.000011 9 C 0.001083 -0.006388 5.303746 0.407692 0.438423 -0.044482 10 H -0.000016 0.000397 0.407692 0.468733 -0.042383 -0.002378 11 C 0.000187 0.000460 0.438423 -0.042383 5.373184 0.387643 12 H 0.000000 -0.000011 -0.044482 -0.002378 0.387643 0.471752 13 H -0.000011 -0.000005 -0.049709 0.002274 0.397084 -0.024079 14 C -0.010544 -0.021008 0.438469 -0.042377 -0.112840 0.003385 15 H -0.000292 -0.000563 -0.044485 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049728 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006392 -0.055812 0.001083 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000397 3 C -0.021027 -0.018451 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093294 -0.010542 -0.021005 7 H -0.000011 -0.010544 -0.000292 -0.000563 8 H -0.000005 -0.021008 -0.000563 0.000959 9 C -0.049709 0.438469 -0.044485 -0.049728 10 H 0.002274 -0.042377 -0.002379 0.002274 11 C 0.397084 -0.112840 0.003386 0.000554 12 H -0.024079 0.003385 -0.000062 -0.000042 13 H 0.474371 0.000556 -0.000042 0.001854 14 C 0.000556 5.373146 0.387641 0.397082 15 H -0.000042 0.387641 0.471770 -0.024080 16 H 0.001854 0.397082 -0.024080 0.474398 Mulliken atomic charges: 1 1 C -0.225045 2 H 0.207326 3 C -0.433420 4 H 0.218413 5 H 0.223834 6 C -0.433385 7 H 0.218405 8 H 0.223847 9 C -0.225019 10 H 0.207334 11 C -0.433423 12 H 0.218423 13 H 0.223871 14 C -0.433407 15 H 0.218404 16 H 0.223842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017720 3 C 0.008827 6 C 0.008866 9 C -0.017685 11 C 0.008871 14 C 0.008840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212534 2 H 0.027465 3 C 0.084232 4 H 0.018022 5 H -0.009753 6 C 0.084276 7 H 0.018022 8 H -0.009724 9 C -0.212469 10 H 0.027454 11 C 0.084199 12 H 0.018040 13 H -0.009705 14 C 0.084174 15 H 0.018029 16 H -0.009728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185069 2 H 0.000000 3 C 0.092501 4 H 0.000000 5 H 0.000000 6 C 0.092574 7 H 0.000000 8 H 0.000000 9 C -0.185015 10 H 0.000000 11 C 0.092535 12 H 0.000000 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6424 ZZ= -36.8769 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3221 ZZ= 2.0876 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0018 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0011 XZZ= 0.0009 YZZ= 0.0008 YYZ= -0.0007 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6274 YYYY= -308.2183 ZZZZ= -86.4964 XXXY= 0.0490 XXXZ= -13.2386 YYYX= 0.0150 YYYZ= 0.0112 ZZZX= -2.6555 ZZZY= 0.0034 XXYY= -111.4742 XXZZ= -73.4619 YYZZ= -68.8260 XXYZ= 0.0033 YYXZ= -4.0249 ZZXY= 0.0013 N-N= 2.317614691021D+02 E-N=-1.001863749606D+03 KE= 2.312267532014D+02 Exact polarizability: 64.164 0.007 70.937 -5.807 0.005 49.762 Approx polarizability: 63.874 0.006 69.187 -7.402 0.007 45.875 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 --- -817.9885 -2.5998 0.0005 0.0007 0.0008 1.0224 Low frequencies --- 2.5151 209.5517 396.0205 ****** 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 -- -817.9885 209.5517 396.0205 Red. masses -- 9.8847 2.2189 6.7643 Frc consts -- 3.8968 0.0574 0.6250 IR Inten -- 5.8709 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.8915 Depolar (P) -- 0.4309 0.5461 0.3844 Depolar (U) -- 0.6023 0.7064 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.04 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2198 422.0275 497.0696 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3539 0.0000 Raman Activ -- 17.2127 0.0004 3.8789 Depolar (P) -- 0.7500 0.7498 0.5423 Depolar (U) -- 0.8571 0.8570 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1195 574.8597 876.1721 Red. masses -- 1.5773 2.6375 1.6032 Frc consts -- 0.2592 0.5135 0.7251 IR Inten -- 1.2923 0.0000 171.8984 Raman Activ -- 0.0000 36.2234 0.0003 Depolar (P) -- 0.6270 0.7495 0.7340 Depolar (U) -- 0.7707 0.8568 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.12 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6396 905.2532 909.6438 Red. masses -- 1.3912 1.1816 1.1448 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0044 30.2379 0.0003 Raman Activ -- 9.7515 0.0000 0.7413 Depolar (P) -- 0.7221 0.6903 0.7500 Depolar (U) -- 0.8386 0.8168 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1638 1087.1212 1097.0979 Red. masses -- 1.2973 1.9471 1.2732 Frc consts -- 0.7939 1.3558 0.9029 IR Inten -- 3.4724 0.0001 38.3845 Raman Activ -- 0.0000 36.4670 0.0001 Depolar (P) -- 0.2284 0.1282 0.1469 Depolar (U) -- 0.3719 0.2273 0.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4351 1135.3395 1137.3447 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2934 0.7821 IR Inten -- 0.0001 4.2995 2.7781 Raman Activ -- 3.5608 0.0000 0.0000 Depolar (P) -- 0.7500 0.6409 0.2235 Depolar (U) -- 0.8571 0.7811 0.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 8 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.05 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9504 1221.9941 1247.3997 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9940 12.6298 7.7121 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.07 0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1854 1367.8056 1391.5248 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.1989 2.9429 0.0000 Raman Activ -- 0.0000 0.0000 23.8968 Depolar (P) -- 0.5888 0.6281 0.2109 Depolar (U) -- 0.7412 0.7716 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8381 1414.3970 1575.2055 Red. masses -- 1.3656 1.9619 1.4008 Frc consts -- 1.6038 2.3125 2.0478 IR Inten -- 0.0000 1.1709 4.9082 Raman Activ -- 26.1102 0.0009 0.0000 Depolar (P) -- 0.7500 0.7265 0.7377 Depolar (U) -- 0.8571 0.8416 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9589 1677.6966 1679.4518 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0325 IR Inten -- 0.0000 0.1991 11.5345 Raman Activ -- 18.3088 0.0001 0.0003 Depolar (P) -- 0.7500 0.7424 0.7483 Depolar (U) -- 0.8571 0.8521 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6957 1731.9385 3299.1978 Red. masses -- 1.2185 2.5159 1.0605 Frc consts -- 2.0279 4.4463 6.8008 IR Inten -- 0.0002 0.0000 18.8874 Raman Activ -- 18.7565 3.3203 0.2286 Depolar (P) -- 0.7470 0.7500 0.7457 Depolar (U) -- 0.8552 0.8571 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.10 -0.30 -0.15 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.23 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.34 -0.18 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.28 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.10 0.30 -0.15 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.23 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.34 -0.18 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.28 34 35 36 A A A Frequencies -- 3299.7033 3303.9969 3306.0706 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.0889 0.0101 42.1797 Raman Activ -- 48.5695 148.8713 0.0321 Depolar (P) -- 0.7498 0.2697 0.4006 Depolar (U) -- 0.8570 0.4248 0.5721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 -0.12 0.35 0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 5 1 0.06 0.01 -0.34 0.04 0.01 -0.22 -0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.10 0.30 -0.16 -0.10 -0.30 0.16 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.30 0.04 -0.01 -0.24 0.05 -0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 -0.12 -0.34 0.18 0.10 0.29 -0.15 -0.11 -0.32 0.17 13 1 0.06 -0.01 -0.33 -0.04 0.01 0.23 0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.10 -0.30 -0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.30 -0.04 -0.01 0.23 -0.05 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.8995 3319.4873 3372.5186 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4694 IR Inten -- 26.5891 0.0003 6.2169 Raman Activ -- 0.0011 320.3399 0.0090 Depolar (P) -- 0.6663 0.1411 0.6538 Depolar (U) -- 0.7998 0.2473 0.7906 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1404 3378.5208 3383.0310 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4890 7.4995 IR Inten -- 0.0013 0.0037 43.3010 Raman Activ -- 124.1259 93.7101 0.0102 Depolar (P) -- 0.6457 0.7473 0.7396 Depolar (U) -- 0.7847 0.8554 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 3 6 -0.01 0.03 0.05 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.11 -0.32 -0.16 0.08 -0.23 -0.11 -0.09 0.27 0.13 5 1 0.07 0.03 -0.40 0.05 0.02 -0.32 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 7 1 0.08 0.24 -0.12 -0.11 -0.32 0.15 -0.09 -0.27 0.13 8 1 0.05 -0.02 -0.29 -0.06 0.03 0.42 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 11 6 0.01 0.02 -0.03 -0.01 -0.02 0.05 0.01 0.02 -0.04 12 1 -0.08 -0.24 0.12 0.11 0.31 -0.15 -0.09 -0.27 0.13 13 1 -0.05 0.02 0.29 0.06 -0.03 -0.42 -0.06 0.03 0.37 14 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.32 0.15 -0.08 0.24 0.11 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.39 -0.05 -0.02 0.33 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.12458 447.39739 730.15452 X 0.99990 0.00047 -0.01382 Y -0.00047 1.00000 0.00001 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59076 4.03387 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.2 (Joules/Mol) 95.77228 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.78 603.16 607.20 715.17 (Kelvin) 759.85 827.09 1260.61 1261.29 1302.46 1308.77 1466.35 1564.12 1578.48 1593.35 1633.50 1636.38 1676.10 1758.17 1794.73 1823.19 1967.96 2002.09 2031.32 2035.00 2266.37 2310.61 2413.83 2416.35 2418.14 2491.87 4746.80 4747.53 4753.71 4756.69 4772.27 4776.00 4852.30 4860.38 4860.93 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813268D-57 -57.089767 -131.454045 Total V=0 0.129337D+14 13.111721 30.190854 Vib (Bot) 0.216905D-69 -69.663730 -160.406665 Vib (Bot) 1 0.947985D+00 -0.023198 -0.053416 Vib (Bot) 2 0.451376D+00 -0.345462 -0.795455 Vib (Bot) 3 0.419098D+00 -0.377685 -0.869651 Vib (Bot) 4 0.415416D+00 -0.381517 -0.878475 Vib (Bot) 5 0.331503D+00 -0.479512 -1.104118 Vib (Bot) 6 0.303357D+00 -0.518045 -1.192844 Vib (Bot) 7 0.266441D+00 -0.574400 -1.322604 Vib (V=0) 0.344952D+01 0.537758 1.238234 Vib (V=0) 1 0.157176D+01 0.196387 0.452198 Vib (V=0) 2 0.117360D+01 0.069521 0.160078 Vib (V=0) 3 0.115241D+01 0.061608 0.141858 Vib (V=0) 4 0.115005D+01 0.060718 0.139809 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106656D+01 0.027985 0.064439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010578 -0.000033203 0.000008738 2 1 0.000003368 -0.000000905 -0.000001673 3 6 0.000012683 0.000019879 -0.000040786 4 1 -0.000004359 -0.000002561 0.000012559 5 1 -0.000011805 -0.000005674 0.000006931 6 6 0.000000291 0.000028332 -0.000004550 7 1 0.000000070 -0.000010816 0.000006658 8 1 -0.000001639 -0.000004480 -0.000001905 9 6 0.000059720 -0.000000070 0.000004144 10 1 -0.000003607 -0.000000765 0.000005631 11 6 -0.000026426 0.000020253 -0.000035098 12 1 0.000002216 0.000000603 -0.000006070 13 1 0.000011138 -0.000003685 0.000037100 14 6 -0.000032512 -0.000017148 0.000019497 15 1 0.000001400 0.000008671 -0.000008699 16 1 0.000000040 0.000001572 -0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059720 RMS 0.000017295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030991 RMS 0.000005545 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 --- -0.05089 0.00478 0.00898 0.01152 0.01265 Eigenvalues --- 0.01286 0.01477 0.01738 0.02105 0.02116 Eigenvalues --- 0.02806 0.02868 0.02962 0.03143 0.03871 Eigenvalues --- 0.03952 0.05225 0.05805 0.06643 0.06841 Eigenvalues --- 0.07524 0.08488 0.09875 0.09890 0.10952 Eigenvalues --- 0.12087 0.13189 0.13818 0.28423 0.29056 Eigenvalues --- 0.29284 0.34663 0.37384 0.38459 0.38919 Eigenvalues --- 0.39265 0.39323 0.39422 0.39474 0.42149 Eigenvalues --- 0.47159 0.49622 Eigenvectors required to have negative eigenvalues: R13 R7 R10 R8 R14 1 -0.42736 0.42541 0.16377 0.16372 -0.15419 R15 A21 A39 D16 D43 1 -0.15417 0.14530 0.14528 0.14396 0.14396 Angle between quadratic step and forces= 58.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014990 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R3 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 5.24701 0.00000 0.00000 0.00052 0.00052 5.24753 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 3.81773 -0.00001 0.00000 0.00033 0.00033 3.81806 R8 4.52001 0.00001 0.00000 0.00069 0.00069 4.52070 R9 5.24714 0.00001 0.00000 0.00039 0.00039 5.24753 R10 4.52073 -0.00001 0.00000 -0.00003 -0.00003 4.52070 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R13 3.81803 0.00000 0.00000 0.00003 0.00003 3.81806 R14 4.52063 0.00000 0.00000 0.00007 0.00007 4.52070 R15 4.52063 0.00000 0.00000 0.00007 0.00007 4.52070 R16 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62531 0.00002 0.00000 0.00003 0.00003 2.62534 R18 2.62541 -0.00003 0.00000 -0.00007 -0.00007 2.62534 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R20 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R22 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A3 1.51513 0.00000 0.00000 0.00007 0.00007 1.51520 A4 2.10301 0.00000 0.00000 0.00013 0.00013 2.10314 A5 1.86649 0.00000 0.00000 -0.00008 -0.00008 1.86640 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A7 2.07455 0.00000 0.00000 0.00020 0.00020 2.07474 A8 1.77774 0.00000 0.00000 -0.00011 -0.00011 1.77762 A9 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A10 1.75543 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A11 1.49314 0.00000 0.00000 -0.00017 -0.00017 1.49297 A12 2.14120 0.00000 0.00000 -0.00028 -0.00028 2.14092 A13 1.28183 0.00000 0.00000 0.00002 0.00002 1.28185 A14 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A15 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A16 1.77766 0.00000 0.00000 -0.00004 -0.00004 1.77762 A17 1.57964 0.00000 0.00000 -0.00011 -0.00011 1.57954 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A19 1.75543 0.00000 0.00000 -0.00014 -0.00014 1.75528 A20 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A21 2.14089 0.00000 0.00000 0.00002 0.00002 2.14092 A22 1.51513 0.00000 0.00000 0.00007 0.00007 1.51520 A23 1.86628 0.00001 0.00000 0.00012 0.00012 1.86640 A24 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A25 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A26 2.10318 0.00000 0.00000 -0.00004 -0.00004 2.10314 A27 1.77757 0.00000 0.00000 0.00005 0.00005 1.77762 A28 1.75540 0.00000 0.00000 -0.00012 -0.00012 1.75528 A29 1.49322 -0.00001 0.00000 -0.00024 -0.00024 1.49297 A30 2.14071 0.00001 0.00000 0.00021 0.00021 2.14092 A31 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A32 2.07492 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A33 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A34 1.28208 -0.00001 0.00000 -0.00023 -0.00023 1.28185 A35 1.77770 0.00000 0.00000 -0.00008 -0.00008 1.77762 A36 1.75545 0.00000 0.00000 -0.00016 -0.00016 1.75528 A37 1.57968 0.00000 0.00000 -0.00014 -0.00014 1.57954 A38 1.49305 0.00000 0.00000 -0.00008 -0.00008 1.49297 A39 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A40 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A41 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A42 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.31598 -0.00001 0.00000 -0.00041 -0.00041 0.31556 D2 2.87097 0.00000 0.00000 0.00006 0.00006 2.87103 D3 -1.59208 0.00000 0.00000 -0.00017 -0.00017 -1.59224 D4 3.10302 -0.00001 0.00000 -0.00033 -0.00033 3.10268 D5 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D6 1.19496 0.00000 0.00000 -0.00009 -0.00009 1.19487 D7 -0.31565 0.00000 0.00000 0.00008 0.00008 -0.31556 D8 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D9 1.59233 0.00000 0.00000 -0.00009 -0.00009 1.59224 D10 1.17112 0.00000 0.00000 -0.00004 -0.00004 1.17108 D11 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D12 0.62520 0.00000 0.00000 -0.00017 -0.00017 0.62503 D13 -1.19471 0.00000 0.00000 -0.00017 -0.00017 -1.19487 D14 -1.61591 0.00000 0.00000 -0.00013 -0.00013 -1.61604 D15 -1.98391 0.00001 0.00000 0.00007 0.00007 -1.98384 D16 1.74397 0.00000 0.00000 -0.00009 -0.00009 1.74388 D17 -0.07593 0.00000 0.00000 -0.00010 -0.00010 -0.07603 D18 -0.49714 0.00001 0.00000 -0.00005 -0.00005 -0.49719 D19 3.09493 0.00000 0.00000 -0.00007 -0.00007 3.09486 D20 -1.11942 -0.00001 0.00000 -0.00013 -0.00013 -1.11955 D21 1.38684 -0.00001 0.00000 -0.00023 -0.00023 1.38661 D22 -2.31235 0.00000 0.00000 0.00020 0.00020 -2.31215 D23 -0.55811 0.00000 0.00000 -0.00014 -0.00014 -0.55825 D24 -0.95972 0.00001 0.00000 0.00022 0.00022 -0.95950 D25 -3.10476 0.00000 0.00000 0.00023 0.00023 -3.10453 D26 -3.10484 0.00000 0.00000 0.00031 0.00031 -3.10453 D27 1.03331 0.00000 0.00000 0.00031 0.00031 1.03362 D28 3.09450 0.00000 0.00000 0.00035 0.00035 3.09486 D29 -1.11998 0.00001 0.00000 0.00043 0.00043 -1.11955 D30 0.95931 0.00000 0.00000 0.00019 0.00019 0.95950 D31 3.10435 0.00000 0.00000 0.00019 0.00019 3.10453 D32 3.10433 0.00001 0.00000 0.00020 0.00020 3.10453 D33 -1.03381 0.00001 0.00000 0.00019 0.00019 -1.03362 D34 -1.59220 0.00000 0.00000 -0.00005 -0.00005 -1.59224 D35 0.31571 0.00000 0.00000 -0.00015 -0.00015 0.31556 D36 2.87131 -0.00001 0.00000 -0.00028 -0.00028 2.87103 D37 1.19486 0.00000 0.00000 0.00002 0.00002 1.19487 D38 3.10276 0.00000 0.00000 -0.00008 -0.00008 3.10268 D39 -0.62482 0.00000 0.00000 -0.00021 -0.00021 -0.62503 D40 -0.07575 0.00000 0.00000 -0.00028 -0.00028 -0.07603 D41 -0.49696 0.00000 0.00000 -0.00023 -0.00023 -0.49719 D42 -1.98378 0.00000 0.00000 -0.00006 -0.00006 -1.98384 D43 1.74417 0.00000 0.00000 -0.00029 -0.00029 1.74388 D44 1.59235 0.00000 0.00000 -0.00011 -0.00011 1.59224 D45 1.17115 0.00000 0.00000 -0.00007 -0.00007 1.17108 D46 -0.31567 0.00001 0.00000 0.00011 0.00011 -0.31556 D47 -2.87091 0.00000 0.00000 -0.00012 -0.00012 -2.87103 D48 -1.19470 0.00000 0.00000 -0.00017 -0.00017 -1.19487 D49 -1.61591 0.00000 0.00000 -0.00013 -0.00013 -1.61604 D50 -3.10273 0.00001 0.00000 0.00004 0.00004 -3.10268 D51 0.62522 0.00000 0.00000 -0.00019 -0.00019 0.62503 D52 -0.55810 0.00000 0.00000 -0.00015 -0.00015 -0.55825 D53 1.38648 0.00000 0.00000 0.00013 0.00013 1.38661 D54 -2.31215 0.00000 0.00000 0.00000 0.00000 -2.31215 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.948570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R9 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R14 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R15 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R19 R(11,12) 1.076 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,15) 1.076 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1934 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1953 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8106 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4935 -DE/DX = 0.0 ! ! A5 A(6,1,13) 106.9419 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.007 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.8628 -DE/DX = 0.0 ! ! A8 A(1,3,11) 101.8568 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8163 -DE/DX = 0.0 ! ! A10 A(4,3,11) 100.5786 -DE/DX = 0.0 ! ! A11 A(4,3,13) 85.5507 -DE/DX = 0.0 ! ! A12 A(5,3,13) 122.6815 -DE/DX = 0.0 ! ! A13 A(3,5,9) 73.4434 -DE/DX = 0.0 ! ! A14 A(1,6,7) 119.0036 -DE/DX = 0.0 ! ! A15 A(1,6,8) 118.8735 -DE/DX = 0.0 ! ! A16 A(1,6,14) 101.8527 -DE/DX = 0.0 ! ! A17 A(1,6,16) 90.5068 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8182 -DE/DX = 0.0 ! ! A19 A(7,6,14) 100.5785 -DE/DX = 0.0 ! ! A20 A(7,6,16) 85.5444 -DE/DX = 0.0 ! ! A21 A(8,6,16) 122.6641 -DE/DX = 0.0 ! ! A22 A(5,9,10) 86.8106 -DE/DX = 0.0 ! ! A23 A(5,9,14) 106.9301 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1905 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1889 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5034 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8474 -DE/DX = 0.0 ! ! A28 A(3,11,12) 100.5771 -DE/DX = 0.0 ! ! A29 A(5,11,12) 85.555 -DE/DX = 0.0 ! ! A30 A(5,11,13) 122.6536 -DE/DX = 0.0 ! ! A31 A(9,11,12) 119.0064 -DE/DX = 0.0 ! ! A32 A(9,11,13) 118.8839 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.8148 -DE/DX = 0.0 ! ! A34 A(1,13,11) 73.4579 -DE/DX = 0.0 ! ! A35 A(6,14,9) 101.8548 -DE/DX = 0.0 ! ! A36 A(6,14,15) 100.5796 -DE/DX = 0.0 ! ! A37 A(8,14,9) 90.5089 -DE/DX = 0.0 ! ! A38 A(8,14,15) 85.5457 -DE/DX = 0.0 ! ! A39 A(8,14,16) 122.6639 -DE/DX = 0.0 ! ! A40 A(9,14,15) 119.0034 -DE/DX = 0.0 ! ! A41 A(9,14,16) 118.8726 -DE/DX = 0.0 ! ! A42 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1041 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4947 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2194 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7899 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8195 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4664 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0854 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4934 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2338 -DE/DX = 0.0 ! ! D10 D(2,1,6,16) 67.1004 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.7708 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.8212 -DE/DX = 0.0 ! ! D13 D(3,1,6,14) -68.4516 -DE/DX = 0.0 ! ! D14 D(3,1,6,16) -92.585 -DE/DX = 0.0 ! ! D15 D(13,1,6,7) -113.6699 -DE/DX = 0.0 ! ! D16 D(13,1,6,8) 99.9221 -DE/DX = 0.0 ! ! D17 D(13,1,6,14) -4.3507 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) -28.4841 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) 177.3264 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) -64.1379 -DE/DX = 0.0 ! ! D21 D(1,3,5,9) 79.4603 -DE/DX = 0.0 ! ! D22 D(4,3,5,9) -132.488 -DE/DX = 0.0 ! ! D23 D(13,3,5,9) -31.9773 -DE/DX = 0.0 ! ! D24 D(1,3,11,9) -54.9881 -DE/DX = 0.0 ! ! D25 D(1,3,11,12) -177.8896 -DE/DX = 0.0 ! ! D26 D(4,3,11,9) -177.8943 -DE/DX = 0.0 ! ! D27 D(4,3,11,12) 59.2042 -DE/DX = 0.0 ! ! D28 D(3,5,9,10) 177.3021 -DE/DX = 0.0 ! ! D29 D(3,5,9,14) -64.1702 -DE/DX = 0.0 ! ! D30 D(1,6,14,9) 54.9642 -DE/DX = 0.0 ! ! D31 D(1,6,14,15) 177.8661 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 177.8651 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -59.233 -DE/DX = 0.0 ! ! D34 D(10,9,11,3) -91.2261 -DE/DX = 0.0 ! ! D35 D(10,9,11,12) 18.0891 -DE/DX = 0.0 ! ! D36 D(10,9,11,13) 164.5139 -DE/DX = 0.0 ! ! D37 D(14,9,11,3) 68.4602 -DE/DX = 0.0 ! ! D38 D(14,9,11,12) 177.7753 -DE/DX = 0.0 ! ! D39 D(14,9,11,13) -35.7998 -DE/DX = 0.0 ! ! D40 D(5,9,14,6) -4.3404 -DE/DX = 0.0 ! ! D41 D(5,9,14,8) -28.4737 -DE/DX = 0.0 ! ! D42 D(5,9,14,15) -113.6622 -DE/DX = 0.0 ! ! D43 D(5,9,14,16) 99.9333 -DE/DX = 0.0 ! ! D44 D(10,9,14,6) 91.2352 -DE/DX = 0.0 ! ! D45 D(10,9,14,8) 67.1018 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -18.0867 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -164.4912 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -68.4514 -DE/DX = 0.0 ! ! D49 D(11,9,14,8) -92.5848 -DE/DX = 0.0 ! ! D50 D(11,9,14,15) -177.7732 -DE/DX = 0.0 ! ! D51 D(11,9,14,16) 35.8223 -DE/DX = 0.0 ! ! D52 D(5,11,13,1) -31.9768 -DE/DX = 0.0 ! ! D53 D(9,11,13,1) 79.4397 -DE/DX = 0.0 ! ! D54 D(12,11,13,1) -132.4763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-143|Freq|RHF|3-21G|C6H10|MH2710|12-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.1108783308,1.1685607568,0.6834892816|H,0.222556994,2.084 8744549,1.2360731113|C,-1.1729490799,0.6804641498,0.4744068671|H,-2.01 01570263,1.3453456435,0.5959466422|H,-1.3247587357,-0.0760719148,-0.27 2993916|C,1.2108691196,0.3263142403,0.5798353788|H,2.1911646942,0.7211 471382,0.7820737916|H,1.2007848689,-0.4512828484,-0.1612576818|C,-0.32 352075,-1.3698952189,1.9705345327|H,-0.4353895673,-2.2861933261,1.4179 571858|C,-1.4234090114,-0.5275666692,2.0742098336|H,-2.403772611,-0.92 22849299,1.8720880547|H,-1.4132646236,0.250294947,2.8149860056|C,0.960 4469309,-0.8821299373,2.1795310183|H,1.797454583,-1.5472133668,2.05765 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N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:03:50 2013.