Entering Link 1 = C:\G09W\l1.exe PID= 4120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Feb-2012 ****************************************** %chk=H:\Computational\Module 3\Part 1\chair\chair ts check.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01145 0.73752 0.55674 H 0.01143 1.81316 0.55674 C -1.2163 0.08891 0.55674 H -2.13795 0.63686 0.55674 H -1.27765 -0.98331 0.55674 C 1.2392 0.0889 0.55674 H 1.30052 -0.98333 0.55674 H 2.16086 0.63682 0.55674 C -0.01299 -1.19287 -1.61554 H -0.0757 -2.25459 -1.77622 C -1.20083 -0.48115 -1.51282 H -2.15284 -0.96834 -1.59031 H -1.19958 0.58077 -1.35236 C 1.25048 -0.62414 -1.52447 H 1.3742 0.43065 -1.36458 H 2.13862 -1.21864 -1.61069 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) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2662 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3754 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.1467 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.9715 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.532 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.5223 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.131 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.9561 calculate D2E/DX2 analytically ! ! R17 R(7,14) 2.1126 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 93.9659 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 97.423 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 116.5451 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 116.1155 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 67.4345 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 96.7577 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 83.0963 calculate D2E/DX2 analytically ! ! A14 A(5,3,13) 104.4514 calculate D2E/DX2 analytically ! ! A15 A(3,5,9) 93.1129 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(1,6,14) 98.9708 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 99.8156 calculate D2E/DX2 analytically ! ! A21 A(8,6,14) 99.2775 calculate D2E/DX2 analytically ! ! A22 A(8,6,15) 81.4544 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 100.4529 calculate D2E/DX2 analytically ! ! A24 A(5,9,14) 111.4511 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A26 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A27 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 102.3331 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 100.5986 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 45.3253 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.1131 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 86.0481 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 56.0632 calculate D2E/DX2 analytically ! ! A34 A(5,11,12) 86.0494 calculate D2E/DX2 analytically ! ! A35 A(5,11,13) 95.0449 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A37 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A39 A(1,13,11) 101.2379 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 100.9604 calculate D2E/DX2 analytically ! ! A41 A(6,14,16) 105.0714 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 90.9471 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 91.0083 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 88.0129 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A46 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 100.4397 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 103.8768 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -76.1232 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -115.2925 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 64.7075 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,11) -11.4157 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -106.7203 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) 73.2797 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -69.7503 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,8) 110.2497 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,14) 3.5294 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) 175.3779 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) 51.6343 calculate D2E/DX2 analytically ! ! D21 D(15,1,13,11) 78.9802 calculate D2E/DX2 analytically ! ! D22 D(2,1,15,14) -169.4479 calculate D2E/DX2 analytically ! ! D23 D(3,1,15,14) -43.1739 calculate D2E/DX2 analytically ! ! D24 D(13,1,15,14) -78.2222 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,9) -59.5981 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,9) 120.4019 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,9) 30.744 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) 56.0279 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -178.2542 calculate D2E/DX2 analytically ! ! D30 D(3,5,9,10) -175.4992 calculate D2E/DX2 analytically ! ! D31 D(3,5,9,14) 58.849 calculate D2E/DX2 analytically ! ! D32 D(1,6,14,9) -48.4774 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,16) -175.4967 calculate D2E/DX2 analytically ! ! D34 D(8,6,14,9) -172.5726 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,16) 60.4082 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) 110.7435 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,4) 111.1585 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,3) -69.2565 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,4) -68.8415 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,9,14,6) -0.0399 calculate D2E/DX2 analytically ! ! D45 D(5,9,14,7) 27.0939 calculate D2E/DX2 analytically ! ! D46 D(5,9,14,15) -64.6561 calculate D2E/DX2 analytically ! ! D47 D(5,9,14,16) 115.3439 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,6) -115.3838 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,7) -88.25 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D52 D(11,9,14,6) 64.6162 calculate D2E/DX2 analytically ! ! D53 D(11,9,14,7) 91.75 calculate D2E/DX2 analytically ! ! D54 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D55 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D56 D(4,11,13,1) 59.5404 calculate D2E/DX2 analytically ! ! D57 D(5,11,13,1) 35.0648 calculate D2E/DX2 analytically ! ! D58 D(9,11,13,1) -56.7731 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,1) 123.2269 calculate D2E/DX2 analytically ! ! D60 D(7,14,15,1) -38.9732 calculate D2E/DX2 analytically ! ! D61 D(9,14,15,1) 52.7423 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,1) -127.2577 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 0.011447 0.737523 0.556744 2 1 0 0.011434 1.813162 0.556744 3 6 0 -1.216302 0.088913 0.556744 4 1 0 -2.137948 0.636862 0.556744 5 1 0 -1.277652 -0.983310 0.556744 6 6 0 1.239199 0.088901 0.556744 7 1 0 1.300524 -0.983332 0.556744 8 1 0 2.160857 0.636816 0.556744 9 6 0 -0.012988 -1.192867 -1.615539 10 1 0 -0.075700 -2.254586 -1.776224 11 6 0 -1.200830 -0.481150 -1.512823 12 1 0 -2.152843 -0.968335 -1.590307 13 1 0 -1.199575 0.580770 -1.352357 14 6 0 1.250476 -0.624139 -1.524468 15 1 0 1.374198 0.430648 -1.364583 16 1 0 2.138621 -1.218638 -1.610690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.906170 3.708858 2.794592 3.547137 2.522322 10 H 3.795136 4.690086 3.497957 4.249245 2.916088 11 C 2.690333 3.319121 2.146700 2.532045 2.131003 12 H 3.493413 4.126821 2.569963 2.680804 2.318623 13 H 2.266234 2.574879 1.971516 2.127994 2.469234 14 C 2.778626 3.436147 3.305281 4.171689 3.294219 15 H 2.375450 2.731295 3.243296 4.008640 3.566944 16 H 3.612369 4.291213 4.202733 5.140982 4.052663 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.815976 2.547162 3.576613 0.000000 10 H 3.558600 2.992126 4.336489 1.075639 0.000000 11 C 3.249894 3.285128 4.102914 1.388547 2.116689 12 H 4.151328 4.066423 5.078814 2.151751 2.450210 13 H 3.135957 3.513059 3.865270 2.150127 3.079286 14 C 2.200000 2.112574 2.598124 1.388555 2.116715 15 H 1.956148 2.386686 2.086346 2.150131 3.079308 16 H 2.686334 2.335711 2.853240 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 -1.398907 0.167079 -0.245338 2 1 0 -1.978393 0.219342 -1.150028 3 6 0 -1.200363 -1.082603 0.326448 4 1 0 -1.608829 -1.970420 -0.114706 5 1 0 -0.630258 -1.195584 1.229577 6 6 0 -0.898586 1.353717 0.273942 7 1 0 -0.313399 1.362453 1.174457 8 1 0 -1.080499 2.294806 -0.206605 9 6 0 1.448578 -0.200547 0.204664 10 1 0 2.146781 -0.332830 1.012137 11 6 0 0.833560 -1.332722 -0.313019 12 1 0 1.043605 -2.309877 0.075219 13 1 0 0.127878 -1.261432 -1.119467 14 6 0 1.221554 1.091150 -0.251476 15 1 0 0.535250 1.283537 -1.054856 16 1 0 1.722844 1.933560 0.182943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741482 3.8190181 2.3306536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.7480532093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.546776119 A.U. after 13 cycles Convg = 0.9384D-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=4652396. 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= 7.78D-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= 5.15D-03 2.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.49D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.75D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-09 8.91D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.49D-11 5.51D-07. Inverted reduced A of dimension 228 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 -- -11.17651 -11.17339 -11.16784 -11.16721 -11.16185 Alpha occ. eigenvalues -- -11.16095 -1.10225 -1.03467 -0.96408 -0.87297 Alpha occ. eigenvalues -- -0.77965 -0.74308 -0.66405 -0.64427 -0.61498 Alpha occ. eigenvalues -- -0.59045 -0.54601 -0.52507 -0.52123 -0.50589 Alpha occ. eigenvalues -- -0.44599 -0.31693 -0.26462 Alpha virt. eigenvalues -- 0.12909 0.16716 0.27369 0.28544 0.30148 Alpha virt. eigenvalues -- 0.30377 0.32074 0.36285 0.36798 0.37422 Alpha virt. eigenvalues -- 0.38446 0.39439 0.41083 0.53306 0.54415 Alpha virt. eigenvalues -- 0.57842 0.59267 0.85135 0.91054 0.91671 Alpha virt. eigenvalues -- 0.93214 0.99316 1.00761 1.03810 1.06223 Alpha virt. eigenvalues -- 1.06833 1.07132 1.14574 1.17484 1.20275 Alpha virt. eigenvalues -- 1.21323 1.27695 1.29937 1.33016 1.33653 Alpha virt. eigenvalues -- 1.37212 1.37911 1.39624 1.41805 1.43262 Alpha virt. eigenvalues -- 1.47936 1.55623 1.66679 1.67210 1.71219 Alpha virt. eigenvalues -- 1.73388 1.86599 1.97342 2.19833 2.24375 Alpha virt. eigenvalues -- 2.42079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335534 0.404926 0.421635 -0.047077 -0.047634 0.449404 2 H 0.404926 0.448696 -0.039685 -0.001177 0.001733 -0.038147 3 C 0.421635 -0.039685 5.423449 0.392489 0.400375 -0.093715 4 H -0.047077 -0.001177 0.392489 0.454010 -0.018707 0.002323 5 H -0.047634 0.001733 0.400375 -0.018707 0.431779 0.001626 6 C 0.449404 -0.038147 -0.093715 0.002323 0.001626 5.409137 7 H -0.047950 0.001712 0.001777 -0.000008 0.001212 0.401816 8 H -0.047105 -0.001216 0.002301 -0.000043 -0.000006 0.392899 9 C -0.024695 0.000052 -0.034991 0.001167 -0.009159 -0.031953 10 H -0.000123 0.000001 0.000077 -0.000009 0.000330 0.000132 11 C -0.052438 0.000204 0.040223 -0.008036 -0.021714 -0.012670 12 H 0.001424 -0.000011 -0.004523 -0.000112 -0.001218 0.000100 13 H -0.021851 0.000589 -0.036063 -0.002012 0.001272 0.000482 14 C -0.040873 0.000255 -0.010683 0.000067 0.000529 0.013310 15 H -0.017035 0.000360 0.000331 -0.000006 0.000058 -0.029575 16 H 0.001076 -0.000007 0.000048 0.000000 0.000002 -0.002131 7 8 9 10 11 12 1 C -0.047950 -0.047105 -0.024695 -0.000123 -0.052438 0.001424 2 H 0.001712 -0.001216 0.000052 0.000001 0.000204 -0.000011 3 C 0.001777 0.002301 -0.034991 0.000077 0.040223 -0.004523 4 H -0.000008 -0.000043 0.001167 -0.000009 -0.008036 -0.000112 5 H 0.001212 -0.000006 -0.009159 0.000330 -0.021714 -0.001218 6 C 0.401816 0.392899 -0.031953 0.000132 -0.012670 0.000100 7 H 0.432077 -0.019129 -0.008886 0.000187 0.000427 -0.000002 8 H -0.019129 0.456733 0.001047 -0.000008 0.000079 0.000000 9 C -0.008886 0.001047 5.285332 0.405662 0.420575 -0.046230 10 H 0.000187 -0.000008 0.405662 0.450105 -0.039102 -0.001360 11 C 0.000427 0.000079 0.420575 -0.039102 5.415018 0.392372 12 H -0.000002 0.000000 -0.046230 -0.001360 0.392372 0.457185 13 H 0.000074 -0.000005 -0.049253 0.001760 0.410557 -0.020145 14 C -0.018621 -0.006432 0.445883 -0.038137 -0.090995 0.002296 15 H -0.000661 -0.002358 -0.049237 0.001730 0.002043 -0.000009 16 H -0.000987 0.000013 -0.046424 -0.001383 0.002269 -0.000040 13 14 15 16 1 C -0.021851 -0.040873 -0.017035 0.001076 2 H 0.000589 0.000255 0.000360 -0.000007 3 C -0.036063 -0.010683 0.000331 0.000048 4 H -0.002012 0.000067 -0.000006 0.000000 5 H 0.001272 0.000529 0.000058 0.000002 6 C 0.000482 0.013310 -0.029575 -0.002131 7 H 0.000074 -0.018621 -0.000661 -0.000987 8 H -0.000005 -0.006432 -0.002358 0.000013 9 C -0.049253 0.445883 -0.049237 -0.046424 10 H 0.001760 -0.038137 0.001730 -0.001383 11 C 0.410557 -0.090995 0.002043 0.002269 12 H -0.020145 0.002296 -0.000009 -0.000040 13 H 0.450788 0.001863 0.001257 -0.000004 14 C 0.001863 5.393400 0.409433 0.392090 15 H 0.001257 0.409433 0.446131 -0.020516 16 H -0.000004 0.392090 -0.020516 0.459320 Mulliken atomic charges: 1 1 C -0.267217 2 H 0.221715 3 C -0.463046 4 H 0.227130 5 H 0.259521 6 C -0.463036 7 H 0.256963 8 H 0.223231 9 C -0.258889 10 H 0.220138 11 C -0.458813 12 H 0.220274 13 H 0.260690 14 C -0.453387 15 H 0.258055 16 H 0.216672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045503 3 C 0.023606 6 C 0.017157 9 C -0.038751 11 C 0.022151 14 C 0.021339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.527498 2 H 0.509577 3 C -0.837693 4 H 0.538801 5 H 0.314991 6 C -0.853515 7 H 0.319529 8 H 0.539411 9 C -0.552027 10 H 0.533688 11 C -0.826641 12 H 0.546189 13 H 0.286224 14 C -0.844429 15 H 0.292699 16 H 0.560694 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017921 2 H 0.000000 3 C 0.016100 4 H 0.000000 5 H 0.000000 6 C 0.005425 7 H 0.000000 8 H 0.000000 9 C -0.018339 10 H 0.000000 11 C 0.005772 12 H 0.000000 13 H 0.000000 14 C 0.008964 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 586.6606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1123 Y= -0.0409 Z= 0.1301 Tot= 0.1767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9087 YY= -35.1644 ZZ= -39.5280 XY= 1.2894 XZ= 5.4031 YZ= -0.7762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3750 YY= 4.3693 ZZ= 0.0057 XY= 1.2894 XZ= 5.4031 YZ= -0.7762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4878 YYY= -0.0010 ZZZ= 0.8238 XYY= -0.3012 XXY= -0.6648 XXZ= 0.4752 XZZ= -1.1269 YZZ= 0.2503 YYZ= 0.1428 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.0013 YYYY= -310.8945 ZZZZ= -85.4431 XXXY= 6.4497 XXXZ= 26.1217 YYYX= 3.9829 YYYZ= -4.0926 ZZZX= 10.4374 ZZZY= -1.5931 XXYY= -118.1027 XXZZ= -81.7514 YYZZ= -72.1361 XXYZ= -0.7110 YYXZ= 9.7856 ZZXY= 0.5070 N-N= 2.297480532093D+02 E-N=-9.975334793856D+02 KE= 2.312317564836D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.768 1.244 78.440 3.701 -0.612 39.560 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 0.013108084 -0.006578738 0.047201040 2 1 0.000012402 0.000713615 -0.002025943 3 6 0.013013833 -0.018871258 -0.018988774 4 1 0.000352737 -0.000181523 0.005706451 5 1 -0.001673501 0.005537431 0.030765772 6 6 -0.023512645 -0.008334352 -0.004194519 7 1 0.001767720 0.006149187 0.028704137 8 1 -0.000449966 0.000072998 0.003916261 9 6 0.011203044 0.009221591 -0.027540109 10 1 0.000020822 -0.000739422 0.002487271 11 6 0.006902004 0.014721682 0.018274875 12 1 0.000167750 0.000453350 -0.004266865 13 1 -0.003967052 -0.004709754 -0.044521412 14 6 -0.019724574 0.008529256 0.004530133 15 1 0.002890280 -0.005584836 -0.040224855 16 1 -0.000110937 -0.000399227 0.000176538 ------------------------------------------------------------------- Cartesian Forces: Max 0.047201040 RMS 0.015558654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019689751 RMS 0.005000388 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 --- -0.03716 0.00155 0.00420 0.00890 0.01156 Eigenvalues --- 0.01199 0.01452 0.01528 0.01637 0.01671 Eigenvalues --- 0.01813 0.01956 0.02082 0.02233 0.02350 Eigenvalues --- 0.02506 0.03160 0.03666 0.04714 0.05454 Eigenvalues --- 0.06905 0.07335 0.08492 0.08562 0.09766 Eigenvalues --- 0.10885 0.11601 0.12001 0.25489 0.27805 Eigenvalues --- 0.30488 0.31971 0.33267 0.36308 0.37770 Eigenvalues --- 0.38941 0.39974 0.40260 0.40278 0.40387 Eigenvalues --- 0.42488 0.46632 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38267 0.34090 0.24249 0.20617 0.16755 A14 A35 D61 D13 D16 1 -0.14796 -0.14434 0.13498 -0.13265 -0.12742 RFO step: Lambda0=6.558425842D-04 Lambda=-3.82953330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02042682 RMS(Int)= 0.00065914 Iteration 2 RMS(Cart)= 0.00046231 RMS(Int)= 0.00041015 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00041015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00071 0.00000 -0.00004 -0.00004 2.03263 R2 2.62397 -0.00857 0.00000 -0.01002 -0.01080 2.61318 R3 2.62399 -0.01969 0.00000 -0.01071 -0.01106 2.61293 R4 4.28256 0.01301 0.00000 0.10393 0.10398 4.38655 R5 4.48895 0.00679 0.00000 0.07346 0.07341 4.56236 R6 2.02622 0.00169 0.00000 0.00158 0.00138 2.02760 R7 2.02952 -0.01030 0.00000 -0.01064 -0.01062 2.01890 R8 4.05667 0.00001 0.00000 0.00398 0.00417 4.06084 R9 3.72562 0.01307 0.00000 0.10616 0.10638 3.83200 R10 4.78487 0.00033 0.00000 0.00642 0.00633 4.79121 R11 4.76650 0.00551 0.00000 0.05301 0.05298 4.81948 R12 4.02701 0.00993 0.00000 0.08332 0.08330 4.11031 R13 2.02954 -0.00799 0.00000 -0.01045 -0.00997 2.01957 R14 2.02621 -0.00035 0.00000 0.00005 0.00005 2.02626 R15 4.15740 0.00455 0.00000 -0.02921 -0.02901 4.12839 R16 3.69658 0.01562 0.00000 0.10961 0.10967 3.80625 R17 3.99219 0.01643 0.00000 0.11892 0.11854 4.11073 R18 2.03266 0.00036 0.00000 0.00024 0.00024 2.03290 R19 2.62397 -0.00660 0.00000 -0.00983 -0.00986 2.61412 R20 2.62399 -0.01783 0.00000 -0.01027 -0.01014 2.61385 R21 2.02622 -0.00005 0.00000 0.00048 0.00048 2.02671 R22 2.02952 -0.01219 0.00000 -0.01349 -0.01315 2.01638 R23 2.02954 -0.01206 0.00000 -0.01462 -0.01421 2.01533 R24 2.02621 0.00012 0.00000 0.00062 0.00062 2.02683 A1 2.05681 0.00196 0.00000 0.00825 0.00805 2.06486 A2 2.05684 0.00149 0.00000 0.00974 0.00954 2.06638 A3 1.64001 -0.00032 0.00000 -0.01637 -0.01617 1.62384 A4 1.70035 -0.00048 0.00000 -0.02541 -0.02523 1.67512 A5 2.16954 -0.00344 0.00000 -0.01799 -0.01782 2.15172 A6 2.03410 -0.00499 0.00000 -0.01033 -0.01061 2.02348 A7 2.02660 -0.00245 0.00000 -0.01166 -0.01185 2.01475 A8 1.17695 -0.00646 0.00000 -0.02418 -0.02446 1.15250 A9 2.11918 -0.00239 0.00000 -0.00222 -0.00277 2.11641 A10 2.11398 0.00252 0.00000 0.00367 0.00277 2.11674 A11 1.68874 0.00095 0.00000 0.00461 0.00457 1.69331 A12 2.05003 -0.00013 0.00000 -0.00145 -0.00126 2.04877 A13 1.45030 -0.00005 0.00000 0.00064 0.00093 1.45123 A14 1.82302 0.00253 0.00000 0.03450 0.03433 1.85735 A15 1.62513 -0.00435 0.00000 -0.03592 -0.03591 1.58921 A16 2.11396 0.00450 0.00000 0.00502 0.00365 2.11761 A17 2.11920 -0.00245 0.00000 -0.00309 -0.00360 2.11560 A18 1.72737 0.00017 0.00000 0.00020 -0.00003 1.72734 A19 2.05002 -0.00205 0.00000 -0.00193 -0.00295 2.04707 A20 1.74211 0.00239 0.00000 0.07216 0.07169 1.81380 A21 1.73272 0.00068 0.00000 -0.00061 -0.00077 1.73195 A22 1.42165 0.00135 0.00000 0.00319 0.00378 1.42543 A23 1.75323 -0.00065 0.00000 -0.01413 -0.01429 1.73895 A24 1.94519 -0.00274 0.00000 -0.01515 -0.01527 1.92992 A25 2.05681 0.00083 0.00000 0.00401 0.00407 2.06087 A26 2.05684 0.00071 0.00000 0.00008 0.00017 2.05701 A27 2.16954 -0.00154 0.00000 -0.00409 -0.00442 2.16512 A28 1.78605 -0.00151 0.00000 -0.00932 -0.00950 1.77655 A29 1.75578 0.00093 0.00000 0.00571 0.00550 1.76128 A30 0.79108 -0.00242 0.00000 -0.00729 -0.00736 0.78372 A31 2.21854 -0.00113 0.00000 -0.00964 -0.00985 2.20869 A32 1.50182 0.00128 0.00000 0.00597 0.00606 1.50789 A33 0.97849 0.00481 0.00000 0.04279 0.04350 1.02199 A34 1.50185 0.00174 0.00000 0.00839 0.00834 1.51019 A35 1.65885 0.00376 0.00000 0.04325 0.04343 1.70228 A36 2.11918 -0.00106 0.00000 -0.00170 -0.00175 2.11743 A37 2.11398 0.00227 0.00000 0.00649 0.00561 2.11959 A38 2.05003 -0.00122 0.00000 -0.00480 -0.00509 2.04494 A39 1.76694 -0.00498 0.00000 -0.04839 -0.04833 1.71861 A40 1.76209 -0.00031 0.00000 0.00119 0.00088 1.76297 A41 1.83384 0.00034 0.00000 -0.00930 -0.00975 1.82409 A42 1.58733 0.00127 0.00000 -0.00489 -0.00475 1.58258 A43 1.58839 0.00231 0.00000 0.06177 0.06130 1.64969 A44 1.53611 0.00075 0.00000 -0.00304 -0.00285 1.53327 A45 2.11396 0.00525 0.00000 0.01428 0.01269 2.12665 A46 2.11920 -0.00258 0.00000 -0.00740 -0.00740 2.11181 A47 2.05002 -0.00267 0.00000 -0.00688 -0.00695 2.04307 A48 1.75300 -0.00452 0.00000 -0.05373 -0.05364 1.69937 D1 0.00000 -0.00343 0.00000 -0.02990 -0.02985 -0.02985 D2 3.14159 0.00393 0.00000 0.02534 0.02552 -3.11607 D3 1.81299 -0.00389 0.00000 -0.02610 -0.02634 1.78665 D4 3.14159 -0.00179 0.00000 -0.00691 -0.00673 3.13486 D5 0.00000 0.00557 0.00000 0.04834 0.04864 0.04864 D6 -1.32860 -0.00225 0.00000 -0.00311 -0.00322 -1.33182 D7 -2.01223 -0.00023 0.00000 0.00718 0.00715 -2.00508 D8 1.12936 0.00713 0.00000 0.06243 0.06252 1.19188 D9 -0.19924 -0.00069 0.00000 0.01099 0.01066 -0.18858 D10 3.14159 -0.00553 0.00000 -0.05213 -0.05234 3.08925 D11 0.00000 0.00264 0.00000 0.03171 0.03167 0.03167 D12 -1.86262 0.00256 0.00000 0.03339 0.03388 -1.82875 D13 0.00000 -0.00717 0.00000 -0.07512 -0.07548 -0.07548 D14 3.14159 0.00101 0.00000 0.00872 0.00853 -3.13307 D15 1.27897 0.00092 0.00000 0.01040 0.01073 1.28971 D16 -1.21737 -0.00671 0.00000 -0.07574 -0.07596 -1.29334 D17 1.92422 0.00146 0.00000 0.00810 0.00805 1.93227 D18 0.06160 0.00138 0.00000 0.00978 0.01025 0.07185 D19 3.06092 0.00034 0.00000 0.00726 0.00722 3.06815 D20 0.90119 -0.00022 0.00000 0.01090 0.01070 0.91188 D21 1.37846 0.00088 0.00000 0.02863 0.02825 1.40671 D22 -2.95742 0.00033 0.00000 -0.02202 -0.02198 -2.97941 D23 -0.75353 -0.00024 0.00000 -0.03544 -0.03496 -0.78849 D24 -1.36524 -0.00060 0.00000 -0.03230 -0.03158 -1.39681 D25 -1.04018 -0.00612 0.00000 -0.03852 -0.03844 -1.07862 D26 2.10141 0.00096 0.00000 0.01462 0.01486 2.11627 D27 0.53658 -0.00026 0.00000 -0.00362 -0.00371 0.53287 D28 0.97787 0.00184 0.00000 0.00286 0.00285 0.98072 D29 -3.11112 0.00047 0.00000 -0.00030 -0.00055 -3.11167 D30 -3.06304 -0.00038 0.00000 0.00257 0.00244 -3.06060 D31 1.02711 0.00057 0.00000 0.01888 0.01819 1.04530 D32 -0.84609 -0.00371 0.00000 -0.02186 -0.02233 -0.86842 D33 -3.06299 -0.00080 0.00000 -0.00994 -0.01016 -3.07315 D34 -3.01196 -0.00137 0.00000 -0.01847 -0.01828 -3.03024 D35 1.05432 0.00153 0.00000 -0.00656 -0.00611 1.04821 D36 1.93284 -0.00295 0.00000 -0.01992 -0.02030 1.91254 D37 1.94008 -0.00269 0.00000 -0.02101 -0.02107 1.91901 D38 0.00000 -0.00253 0.00000 -0.01947 -0.01946 -0.01946 D39 3.14159 0.00448 0.00000 0.03509 0.03525 -3.10635 D40 -1.20875 -0.00126 0.00000 0.00128 0.00094 -1.20781 D41 -1.20151 -0.00100 0.00000 0.00018 0.00017 -1.20134 D42 3.14159 -0.00084 0.00000 0.00172 0.00178 -3.13981 D43 0.00000 0.00617 0.00000 0.05628 0.05649 0.05649 D44 -0.00070 0.00014 0.00000 0.00431 0.00506 0.00436 D45 0.47288 -0.00261 0.00000 -0.00384 -0.00416 0.46872 D46 -1.12846 -0.00625 0.00000 -0.07358 -0.07390 -1.20236 D47 2.01313 -0.00095 0.00000 -0.01038 -0.01032 2.00281 D48 -2.01383 0.00263 0.00000 0.03461 0.03521 -1.97861 D49 -1.54025 -0.00012 0.00000 0.02646 0.02599 -1.51426 D50 3.14159 -0.00377 0.00000 -0.04327 -0.04374 3.09785 D51 0.00000 0.00153 0.00000 0.01993 0.01983 0.01983 D52 1.12777 0.00094 0.00000 0.01342 0.01402 1.14179 D53 1.60134 -0.00182 0.00000 0.00526 0.00480 1.60614 D54 0.00000 -0.00546 0.00000 -0.06447 -0.06494 -0.06494 D55 3.14159 -0.00016 0.00000 -0.00127 -0.00136 3.14023 D56 1.03918 -0.00665 0.00000 -0.03948 -0.03770 1.00147 D57 0.61200 -0.00291 0.00000 -0.01807 -0.01755 0.59444 D58 -0.99088 -0.00584 0.00000 -0.03905 -0.03881 -1.02968 D59 2.15072 0.00090 0.00000 0.01342 0.01372 2.16443 D60 -0.68021 0.00356 0.00000 0.02685 0.02585 -0.65436 D61 0.92053 0.00662 0.00000 0.05899 0.05898 0.97950 D62 -2.22107 0.00153 0.00000 -0.00179 -0.00221 -2.22328 Item Value Threshold Converged? Maximum Force 0.019690 0.000450 NO RMS Force 0.005000 0.000300 NO Maximum Displacement 0.113965 0.001800 NO RMS Displacement 0.020476 0.001200 NO Predicted change in Energy=-1.586233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016046 0.732603 0.559937 2 1 0 0.019501 1.808105 0.544429 3 6 0 -1.203458 0.080659 0.557472 4 1 0 -2.126891 0.626925 0.567958 5 1 0 -1.262651 -0.985376 0.595602 6 6 0 1.230186 0.071018 0.554602 7 1 0 1.282661 -0.994575 0.617052 8 1 0 2.156915 0.610274 0.564556 9 6 0 -0.013520 -1.181023 -1.619286 10 1 0 -0.068065 -2.245707 -1.763308 11 6 0 -1.199430 -0.476057 -1.518063 12 1 0 -2.149035 -0.968054 -1.598173 13 1 0 -1.208399 0.585087 -1.406589 14 6 0 1.240430 -0.605263 -1.522713 15 1 0 1.369446 0.448283 -1.419026 16 1 0 2.129181 -1.199659 -1.607486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075620 0.000000 3 C 1.382833 2.116570 0.000000 4 H 2.145555 2.450048 1.072960 0.000000 5 H 2.141913 3.074097 1.068358 1.829533 0.000000 6 C 1.382700 2.117389 2.433665 3.402819 2.707746 7 H 2.142597 3.075039 2.709330 3.775807 2.545419 8 H 2.144367 2.450254 3.401860 4.283839 3.773658 9 C 2.900319 3.690209 2.783176 3.538227 2.550359 10 H 3.778210 4.665481 3.476653 4.233861 2.929151 11 C 2.693756 3.310145 2.148906 2.535397 2.175082 12 H 3.498177 4.123147 2.576959 2.690087 2.366141 13 H 2.321260 2.609594 2.027809 2.178122 2.545204 14 C 2.761599 3.404128 3.281805 4.150667 3.301084 15 H 2.414295 2.743469 3.265199 4.025467 3.611376 16 H 3.591197 4.257715 4.175253 5.116943 4.050189 6 7 8 9 10 6 C 0.000000 7 H 1.068710 0.000000 8 H 1.072251 1.828282 0.000000 9 C 2.800036 2.591536 3.562120 0.000000 10 H 3.524965 3.009304 4.304197 1.075764 0.000000 11 C 3.240103 3.314869 4.096641 1.383332 2.114661 12 H 4.139232 4.084662 5.070475 2.146212 2.447469 13 H 3.171314 3.577127 3.900177 2.142923 3.072621 14 C 2.184651 2.175303 2.583440 1.383191 2.112132 15 H 2.014183 2.496995 2.140314 2.146470 3.072872 16 H 2.664102 2.388980 2.827435 2.142814 2.438521 11 12 13 14 15 11 C 0.000000 12 H 1.072487 0.000000 13 H 1.067020 1.825855 0.000000 14 C 2.443283 3.409660 2.725285 0.000000 15 H 2.731910 3.797079 2.581502 1.066468 0.000000 16 H 3.407528 4.284490 3.790134 1.072553 1.824398 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 -1.400830 0.118740 -0.257136 2 1 0 -1.956709 0.149421 -1.177470 3 6 0 -1.158360 -1.113471 0.321733 4 1 0 -1.535620 -2.017873 -0.115276 5 1 0 -0.631371 -1.197504 1.247266 6 6 0 -0.941925 1.310078 0.273883 7 1 0 -0.426114 1.339344 1.209416 8 1 0 -1.156203 2.248312 -0.198902 9 6 0 1.448955 -0.145984 0.212432 10 1 0 2.129378 -0.240770 1.040266 11 6 0 0.888574 -1.299934 -0.305234 12 1 0 1.135091 -2.265637 0.090839 13 1 0 0.232046 -1.271260 -1.145878 14 6 0 1.170330 1.126482 -0.252773 15 1 0 0.536242 1.291735 -1.094187 16 1 0 1.632793 1.988772 0.186494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6032004 3.8278869 2.3509441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.2060220285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.562608792 A.U. after 12 cycles Convg = 0.9567D-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 0.008475718 -0.005162449 0.042826498 2 1 0.000087437 0.000370802 -0.002346259 3 6 0.007330825 -0.013249089 -0.019088914 4 1 0.000383506 -0.000736847 0.004854019 5 1 -0.001452551 0.001796668 0.027577442 6 6 -0.014330558 -0.007693734 -0.007245977 7 1 0.001340033 0.002785123 0.024979159 8 1 0.000008754 -0.000296948 0.003261569 9 6 0.007148541 0.006046685 -0.026405408 10 1 -0.000231780 -0.000584281 0.002887674 11 6 0.003416751 0.010702761 0.018153448 12 1 0.000098671 0.000381463 -0.003613130 13 1 -0.002982903 -0.000327088 -0.038666264 14 6 -0.011629161 0.006513900 0.008811892 15 1 0.002156782 -0.000577757 -0.035990263 16 1 0.000179935 0.000030793 0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.042826498 RMS 0.013389721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013482283 RMS 0.003778169 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 --- -0.03723 0.00222 0.00419 0.00891 0.01156 Eigenvalues --- 0.01199 0.01452 0.01528 0.01634 0.01666 Eigenvalues --- 0.01812 0.01958 0.02080 0.02243 0.02336 Eigenvalues --- 0.02508 0.03142 0.03660 0.04712 0.05447 Eigenvalues --- 0.06895 0.07325 0.08482 0.08559 0.09759 Eigenvalues --- 0.10878 0.11589 0.11989 0.25477 0.27784 Eigenvalues --- 0.30457 0.31930 0.33236 0.36286 0.37766 Eigenvalues --- 0.38942 0.39971 0.40259 0.40278 0.40386 Eigenvalues --- 0.42482 0.46670 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38352 0.34011 0.24346 0.20419 0.16478 A14 A35 D61 D13 D16 1 -0.14524 -0.14250 0.13521 -0.13424 -0.13024 RFO step: Lambda0=1.680843157D-04 Lambda=-3.29366149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02035354 RMS(Int)= 0.00069593 Iteration 2 RMS(Cart)= 0.00049892 RMS(Int)= 0.00043403 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00043403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 0.00040 0.00000 -0.00023 -0.00023 2.03239 R2 2.61318 -0.00456 0.00000 -0.00458 -0.00547 2.60771 R3 2.61293 -0.01114 0.00000 -0.00613 -0.00657 2.60635 R4 4.38655 0.01130 0.00000 0.10183 0.10198 4.48853 R5 4.56236 0.00657 0.00000 0.07231 0.07239 4.63475 R6 2.02760 0.00098 0.00000 0.00103 0.00087 2.02847 R7 2.01890 -0.00590 0.00000 -0.00566 -0.00552 2.01339 R8 4.06084 -0.00034 0.00000 -0.01842 -0.01835 4.04250 R9 3.83200 0.01110 0.00000 0.10383 0.10404 3.93604 R10 4.79121 0.00000 0.00000 -0.00976 -0.00997 4.78124 R11 4.81948 0.00518 0.00000 0.05392 0.05395 4.87343 R12 4.11031 0.00841 0.00000 0.07845 0.07853 4.18884 R13 2.01957 -0.00456 0.00000 -0.00512 -0.00473 2.01484 R14 2.02626 -0.00011 0.00000 0.00022 0.00022 2.02648 R15 4.12839 0.00265 0.00000 -0.03207 -0.03207 4.09632 R16 3.80625 0.01279 0.00000 0.10873 0.10885 3.91511 R17 4.11073 0.01348 0.00000 0.11000 0.10976 4.22049 R18 2.03290 0.00020 0.00000 0.00003 0.00003 2.03293 R19 2.61412 -0.00361 0.00000 -0.00423 -0.00441 2.60970 R20 2.61385 -0.01015 0.00000 -0.00601 -0.00594 2.60791 R21 2.02671 0.00001 0.00000 0.00041 0.00041 2.02711 R22 2.01638 -0.00698 0.00000 -0.00690 -0.00643 2.00995 R23 2.01533 -0.00684 0.00000 -0.00746 -0.00703 2.00830 R24 2.02683 0.00013 0.00000 0.00054 0.00054 2.02737 A1 2.06486 0.00134 0.00000 0.00590 0.00560 2.07047 A2 2.06638 0.00116 0.00000 0.00770 0.00747 2.07385 A3 1.62384 -0.00083 0.00000 -0.02098 -0.02068 1.60317 A4 1.67512 -0.00108 0.00000 -0.02756 -0.02735 1.64777 A5 2.15172 -0.00254 0.00000 -0.01413 -0.01392 2.13780 A6 2.02348 -0.00338 0.00000 -0.01073 -0.01113 2.01236 A7 2.01475 -0.00162 0.00000 -0.00911 -0.00945 2.00530 A8 1.15250 -0.00443 0.00000 -0.02351 -0.02396 1.12854 A9 2.11641 -0.00156 0.00000 -0.00235 -0.00313 2.11328 A10 2.11674 0.00137 0.00000 -0.00035 -0.00153 2.11521 A11 1.69331 0.00079 0.00000 0.00505 0.00499 1.69830 A12 2.04877 -0.00010 0.00000 -0.00041 -0.00037 2.04840 A13 1.45123 0.00009 0.00000 0.00282 0.00314 1.45437 A14 1.85735 0.00300 0.00000 0.04520 0.04492 1.90227 A15 1.58921 -0.00391 0.00000 -0.04290 -0.04289 1.54632 A16 2.11761 0.00249 0.00000 -0.00075 -0.00207 2.11554 A17 2.11560 -0.00155 0.00000 -0.00184 -0.00224 2.11336 A18 1.72734 -0.00010 0.00000 -0.00106 -0.00128 1.72606 A19 2.04707 -0.00144 0.00000 -0.00292 -0.00385 2.04323 A20 1.81380 0.00354 0.00000 0.07035 0.06996 1.88376 A21 1.73195 0.00046 0.00000 -0.00108 -0.00126 1.73069 A22 1.42543 0.00108 0.00000 0.00380 0.00434 1.42977 A23 1.73895 -0.00103 0.00000 -0.01956 -0.01955 1.71939 A24 1.92992 -0.00188 0.00000 -0.01090 -0.01118 1.91874 A25 2.06087 0.00059 0.00000 0.00287 0.00296 2.06383 A26 2.05701 0.00046 0.00000 0.00081 0.00091 2.05792 A27 2.16512 -0.00108 0.00000 -0.00411 -0.00455 2.16057 A28 1.77655 -0.00109 0.00000 -0.00657 -0.00674 1.76982 A29 1.76128 0.00066 0.00000 0.00402 0.00376 1.76504 A30 0.78372 -0.00150 0.00000 -0.00382 -0.00399 0.77973 A31 2.20869 -0.00086 0.00000 -0.00564 -0.00582 2.20287 A32 1.50789 0.00088 0.00000 0.00381 0.00392 1.51181 A33 1.02199 0.00470 0.00000 0.05209 0.05275 1.07474 A34 1.51019 0.00122 0.00000 0.00636 0.00634 1.51653 A35 1.70228 0.00412 0.00000 0.05469 0.05476 1.75704 A36 2.11743 -0.00073 0.00000 -0.00210 -0.00228 2.11515 A37 2.11959 0.00134 0.00000 0.00396 0.00275 2.12234 A38 2.04494 -0.00090 0.00000 -0.00485 -0.00527 2.03968 A39 1.71861 -0.00476 0.00000 -0.05719 -0.05701 1.66160 A40 1.76297 -0.00021 0.00000 -0.00125 -0.00147 1.76150 A41 1.82409 -0.00016 0.00000 -0.00949 -0.00995 1.81414 A42 1.58258 0.00059 0.00000 -0.00676 -0.00650 1.57608 A43 1.64969 0.00320 0.00000 0.06349 0.06311 1.71280 A44 1.53327 0.00036 0.00000 -0.00227 -0.00216 1.53111 A45 2.12665 0.00312 0.00000 0.00733 0.00571 2.13236 A46 2.11181 -0.00167 0.00000 -0.00470 -0.00467 2.10714 A47 2.04307 -0.00172 0.00000 -0.00598 -0.00609 2.03698 A48 1.69937 -0.00430 0.00000 -0.05547 -0.05541 1.64396 D1 -0.02985 -0.00322 0.00000 -0.03629 -0.03622 -0.06607 D2 -3.11607 0.00338 0.00000 0.03178 0.03189 -3.08419 D3 1.78665 -0.00330 0.00000 -0.02910 -0.02943 1.75723 D4 3.13486 -0.00139 0.00000 -0.00905 -0.00885 3.12601 D5 0.04864 0.00521 0.00000 0.05901 0.05926 0.10790 D6 -1.33182 -0.00147 0.00000 -0.00186 -0.00206 -1.33388 D7 -2.00508 -0.00009 0.00000 0.00541 0.00537 -1.99971 D8 1.19188 0.00651 0.00000 0.07348 0.07348 1.26536 D9 -0.18858 -0.00017 0.00000 0.01260 0.01216 -0.17642 D10 3.08925 -0.00481 0.00000 -0.04789 -0.04799 3.04126 D11 0.03167 0.00248 0.00000 0.03202 0.03195 0.06362 D12 -1.82875 0.00251 0.00000 0.03469 0.03512 -1.79362 D13 -0.07548 -0.00664 0.00000 -0.07517 -0.07544 -0.15092 D14 -3.13307 0.00065 0.00000 0.00473 0.00451 -3.12856 D15 1.28971 0.00069 0.00000 0.00741 0.00768 1.29739 D16 -1.29334 -0.00631 0.00000 -0.07716 -0.07720 -1.37053 D17 1.93227 0.00099 0.00000 0.00275 0.00275 1.93502 D18 0.07185 0.00102 0.00000 0.00542 0.00592 0.07777 D19 3.06815 0.00066 0.00000 0.01260 0.01264 3.08078 D20 0.91188 0.00042 0.00000 0.01976 0.01958 0.93146 D21 1.40671 0.00152 0.00000 0.03381 0.03342 1.44013 D22 -2.97941 -0.00042 0.00000 -0.02314 -0.02322 -3.00262 D23 -0.78849 -0.00113 0.00000 -0.03965 -0.03926 -0.82775 D24 -1.39681 -0.00130 0.00000 -0.03631 -0.03563 -1.43244 D25 -1.07862 -0.00509 0.00000 -0.04345 -0.04315 -1.12177 D26 2.11627 0.00132 0.00000 0.02214 0.02260 2.13888 D27 0.53287 -0.00033 0.00000 -0.00462 -0.00461 0.52827 D28 0.98072 0.00123 0.00000 0.00178 0.00194 0.98266 D29 -3.11167 0.00027 0.00000 -0.00146 -0.00167 -3.11334 D30 -3.06060 0.00006 0.00000 0.00724 0.00724 -3.05335 D31 1.04530 0.00099 0.00000 0.02263 0.02204 1.06734 D32 -0.86842 -0.00285 0.00000 -0.01940 -0.01970 -0.88812 D33 -3.07315 -0.00081 0.00000 -0.00946 -0.00960 -3.08276 D34 -3.03024 -0.00132 0.00000 -0.01682 -0.01657 -3.04681 D35 1.04821 0.00072 0.00000 -0.00688 -0.00648 1.04173 D36 1.91254 -0.00259 0.00000 -0.02569 -0.02611 1.88644 D37 1.91901 -0.00247 0.00000 -0.02650 -0.02657 1.89244 D38 -0.01946 -0.00228 0.00000 -0.02499 -0.02490 -0.04436 D39 -3.10635 0.00412 0.00000 0.04168 0.04186 -3.06449 D40 -1.20781 -0.00088 0.00000 -0.00139 -0.00174 -1.20955 D41 -1.20134 -0.00076 0.00000 -0.00220 -0.00220 -1.20355 D42 -3.13981 -0.00058 0.00000 -0.00070 -0.00053 -3.14034 D43 0.05649 0.00582 0.00000 0.06598 0.06623 0.12271 D44 0.00436 0.00026 0.00000 0.00388 0.00461 0.00898 D45 0.46872 -0.00170 0.00000 -0.00468 -0.00491 0.46381 D46 -1.20236 -0.00607 0.00000 -0.07590 -0.07600 -1.27836 D47 2.00281 -0.00092 0.00000 -0.01135 -0.01124 1.99157 D48 -1.97861 0.00270 0.00000 0.03687 0.03742 -1.94119 D49 -1.51426 0.00073 0.00000 0.02831 0.02790 -1.48636 D50 3.09785 -0.00364 0.00000 -0.04291 -0.04319 3.05466 D51 0.01983 0.00152 0.00000 0.02164 0.02157 0.04140 D52 1.14179 0.00100 0.00000 0.01265 0.01315 1.15494 D53 1.60614 -0.00097 0.00000 0.00408 0.00363 1.60977 D54 -0.06494 -0.00534 0.00000 -0.06713 -0.06746 -0.13240 D55 3.14023 -0.00018 0.00000 -0.00258 -0.00270 3.13753 D56 1.00147 -0.00471 0.00000 -0.03531 -0.03325 0.96822 D57 0.59444 -0.00215 0.00000 -0.01729 -0.01661 0.57783 D58 -1.02968 -0.00492 0.00000 -0.04662 -0.04616 -1.07584 D59 2.16443 0.00122 0.00000 0.01733 0.01777 2.18221 D60 -0.65436 0.00264 0.00000 0.02468 0.02377 -0.63059 D61 0.97950 0.00571 0.00000 0.05739 0.05710 1.03660 D62 -2.22328 0.00074 0.00000 -0.00472 -0.00518 -2.22846 Item Value Threshold Converged? Maximum Force 0.013482 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.106255 0.001800 NO RMS Displacement 0.020395 0.001200 NO Predicted change in Energy=-1.402277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019840 0.724554 0.561704 2 1 0 0.026002 1.799553 0.529564 3 6 0 -1.194824 0.069767 0.552836 4 1 0 -2.118819 0.615617 0.575477 5 1 0 -1.250503 -0.990984 0.635716 6 6 0 1.223988 0.052114 0.551425 7 1 0 1.266838 -1.006243 0.673248 8 1 0 2.155171 0.583627 0.570623 9 6 0 -0.013440 -1.168789 -1.620128 10 1 0 -0.062180 -2.236207 -1.744799 11 6 0 -1.198923 -0.467872 -1.517693 12 1 0 -2.146458 -0.963788 -1.600968 13 1 0 -1.215483 0.594203 -1.462817 14 6 0 1.233685 -0.586378 -1.520067 15 1 0 1.364115 0.467306 -1.473489 16 1 0 2.123908 -1.179245 -1.603668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075497 0.000000 3 C 1.379939 2.117338 0.000000 4 H 2.141476 2.450320 1.073421 0.000000 5 H 2.135959 3.070478 1.065439 1.827230 0.000000 6 C 1.379223 2.118771 2.418877 3.390055 2.686683 7 H 2.136143 3.071288 2.689252 3.755351 2.517668 8 H 2.139996 2.452249 3.389223 4.274113 3.752633 9 C 2.888987 3.665213 2.766128 3.526671 2.578909 10 H 3.754037 4.633343 3.446669 4.212641 2.937609 11 C 2.689081 3.291341 2.139198 2.530123 2.216637 12 H 3.495782 4.110329 2.571520 2.689275 2.409612 13 H 2.375226 2.638890 2.082863 2.229600 2.630187 14 C 2.743307 3.369296 3.259618 4.132236 3.313955 15 H 2.452603 2.752753 3.288190 4.043647 3.662183 16 H 3.569369 4.221982 4.150244 5.096169 4.054250 6 7 8 9 10 6 C 0.000000 7 H 1.066206 0.000000 8 H 1.072370 1.824103 0.000000 9 C 2.781631 2.631559 3.545874 0.000000 10 H 3.487590 3.020936 4.269577 1.075779 0.000000 11 C 3.228333 3.342162 4.088602 1.380996 2.114420 12 H 4.126106 4.101762 5.061058 2.142932 2.446212 13 H 3.209680 3.645012 3.936534 2.139578 3.069338 14 C 2.167682 2.233386 2.566911 1.380048 2.109906 15 H 2.071785 2.605625 2.194924 2.143820 3.068698 16 H 2.640175 2.439025 2.799328 2.137437 2.432297 11 12 13 14 15 11 C 0.000000 12 H 1.072701 0.000000 13 H 1.063620 1.820201 0.000000 14 C 2.435494 3.402109 2.719461 0.000000 15 H 2.728677 3.793204 2.582739 1.062747 0.000000 16 H 3.399214 4.275799 3.783713 1.072837 1.818065 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 -1.397003 0.090420 -0.267745 2 1 0 -1.926606 0.108518 -1.203633 3 6 0 -1.127207 -1.130621 0.315779 4 1 0 -1.488331 -2.043836 -0.117650 5 1 0 -0.651408 -1.194563 1.266930 6 6 0 -0.962956 1.282307 0.273794 7 1 0 -0.515337 1.319289 1.240781 8 1 0 -1.195677 2.219591 -0.192378 9 6 0 1.443050 -0.112629 0.221253 10 1 0 2.099726 -0.183532 1.070399 11 6 0 0.916844 -1.279395 -0.297316 12 1 0 1.184706 -2.236786 0.105600 13 1 0 0.318298 -1.278352 -1.176537 14 6 0 1.135087 1.145912 -0.253895 15 1 0 0.557319 1.292945 -1.133666 16 1 0 1.570422 2.020764 0.188932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6166329 3.8527381 2.3737324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.6242136598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.576521652 A.U. after 12 cycles Convg = 0.7485D-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 0.005687493 -0.003914612 0.038840602 2 1 0.000164736 0.000168703 -0.002576613 3 6 0.003695179 -0.009828059 -0.019014555 4 1 0.000291149 -0.001182358 0.004026341 5 1 -0.001490547 -0.000139856 0.024431512 6 6 -0.008466861 -0.007119484 -0.009037155 7 1 0.001164072 0.000967438 0.021156158 8 1 0.000274133 -0.000447694 0.002703505 9 6 0.004664563 0.003692205 -0.025258726 10 1 -0.000399825 -0.000473589 0.003255518 11 6 0.001430945 0.008677248 0.018251092 12 1 0.000045809 0.000279273 -0.003077680 13 1 -0.002242404 0.001740157 -0.033549698 14 6 -0.006733833 0.005419002 0.011878945 15 1 0.001586993 0.001917063 -0.031834682 16 1 0.000328397 0.000244563 -0.000194564 ------------------------------------------------------------------- Cartesian Forces: Max 0.038840602 RMS 0.011890798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010829918 RMS 0.003020501 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 --- -0.03719 0.00393 0.00419 0.00898 0.01155 Eigenvalues --- 0.01198 0.01456 0.01528 0.01628 0.01658 Eigenvalues --- 0.01809 0.01959 0.02076 0.02275 0.02317 Eigenvalues --- 0.02506 0.03110 0.03648 0.04702 0.05432 Eigenvalues --- 0.06868 0.07295 0.08450 0.08551 0.09738 Eigenvalues --- 0.10856 0.11554 0.11951 0.25442 0.27708 Eigenvalues --- 0.30355 0.31805 0.33137 0.36198 0.37753 Eigenvalues --- 0.38942 0.39959 0.40257 0.40276 0.40385 Eigenvalues --- 0.42452 0.46752 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38437 0.34035 0.24487 0.20175 0.16163 A14 A35 D13 D61 D16 1 -0.14322 -0.14125 -0.13462 0.13412 -0.13161 RFO step: Lambda0=4.773243045D-05 Lambda=-2.81278019D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02008737 RMS(Int)= 0.00073082 Iteration 2 RMS(Cart)= 0.00053023 RMS(Int)= 0.00045661 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00045661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00025 0.00000 -0.00030 -0.00030 2.03210 R2 2.60771 -0.00180 0.00000 -0.00092 -0.00184 2.60587 R3 2.60635 -0.00576 0.00000 -0.00218 -0.00271 2.60364 R4 4.48853 0.00981 0.00000 0.10264 0.10287 4.59139 R5 4.63475 0.00610 0.00000 0.07380 0.07399 4.70874 R6 2.02847 0.00060 0.00000 0.00089 0.00078 2.02925 R7 2.01339 -0.00310 0.00000 -0.00178 -0.00155 2.01184 R8 4.04250 -0.00082 0.00000 -0.03080 -0.03082 4.01168 R9 3.93604 0.00933 0.00000 0.10156 0.10170 4.03774 R10 4.78124 -0.00039 0.00000 -0.01883 -0.01911 4.76213 R11 4.87343 0.00480 0.00000 0.05580 0.05592 4.92935 R12 4.18884 0.00701 0.00000 0.07383 0.07398 4.26281 R13 2.01484 -0.00234 0.00000 -0.00126 -0.00096 2.01388 R14 2.02648 0.00006 0.00000 0.00055 0.00055 2.02703 R15 4.09632 0.00118 0.00000 -0.03682 -0.03694 4.05939 R16 3.91511 0.01049 0.00000 0.10668 0.10683 4.02194 R17 4.22049 0.01083 0.00000 0.09805 0.09790 4.31839 R18 2.03293 0.00011 0.00000 -0.00016 -0.00016 2.03277 R19 2.60970 -0.00173 0.00000 -0.00122 -0.00155 2.60815 R20 2.60791 -0.00540 0.00000 -0.00259 -0.00256 2.60535 R21 2.02711 0.00007 0.00000 0.00051 0.00051 2.02762 R22 2.00995 -0.00374 0.00000 -0.00226 -0.00174 2.00821 R23 2.00830 -0.00354 0.00000 -0.00215 -0.00170 2.00660 R24 2.02737 0.00015 0.00000 0.00057 0.00057 2.02794 A1 2.07047 0.00091 0.00000 0.00393 0.00355 2.07401 A2 2.07385 0.00085 0.00000 0.00555 0.00524 2.07909 A3 1.60317 -0.00103 0.00000 -0.02257 -0.02224 1.58093 A4 1.64777 -0.00134 0.00000 -0.02854 -0.02828 1.61949 A5 2.13780 -0.00185 0.00000 -0.01089 -0.01068 2.12711 A6 2.01236 -0.00242 0.00000 -0.01278 -0.01329 1.99907 A7 2.00530 -0.00117 0.00000 -0.01015 -0.01056 1.99473 A8 1.12854 -0.00316 0.00000 -0.02474 -0.02526 1.10328 A9 2.11328 -0.00099 0.00000 -0.00239 -0.00328 2.11000 A10 2.11521 0.00059 0.00000 -0.00336 -0.00471 2.11050 A11 1.69830 0.00066 0.00000 0.00599 0.00593 1.70424 A12 2.04840 -0.00020 0.00000 -0.00190 -0.00200 2.04640 A13 1.45437 0.00024 0.00000 0.00470 0.00500 1.45937 A14 1.90227 0.00311 0.00000 0.04946 0.04915 1.95142 A15 1.54632 -0.00350 0.00000 -0.04619 -0.04618 1.50014 A16 2.11554 0.00122 0.00000 -0.00429 -0.00558 2.10996 A17 2.11336 -0.00099 0.00000 -0.00194 -0.00228 2.11108 A18 1.72606 -0.00022 0.00000 -0.00054 -0.00078 1.72528 A19 2.04323 -0.00107 0.00000 -0.00426 -0.00513 2.03810 A20 1.88376 0.00388 0.00000 0.06712 0.06675 1.95051 A21 1.73069 0.00036 0.00000 -0.00053 -0.00070 1.72999 A22 1.42977 0.00090 0.00000 0.00518 0.00568 1.43545 A23 1.71939 -0.00122 0.00000 -0.02288 -0.02273 1.69666 A24 1.91874 -0.00130 0.00000 -0.00940 -0.00980 1.90893 A25 2.06383 0.00043 0.00000 0.00251 0.00260 2.06644 A26 2.05792 0.00035 0.00000 0.00187 0.00197 2.05989 A27 2.16057 -0.00084 0.00000 -0.00546 -0.00600 2.15457 A28 1.76982 -0.00072 0.00000 -0.00413 -0.00427 1.76555 A29 1.76504 0.00043 0.00000 0.00254 0.00225 1.76729 A30 0.77973 -0.00091 0.00000 -0.00240 -0.00262 0.77711 A31 2.20287 -0.00054 0.00000 -0.00245 -0.00258 2.20029 A32 1.51181 0.00054 0.00000 0.00216 0.00227 1.51408 A33 1.07474 0.00448 0.00000 0.05749 0.05808 1.13282 A34 1.51653 0.00081 0.00000 0.00449 0.00449 1.52102 A35 1.75704 0.00416 0.00000 0.06050 0.06051 1.81754 A36 2.11515 -0.00056 0.00000 -0.00277 -0.00303 2.11212 A37 2.12234 0.00066 0.00000 0.00097 -0.00046 2.12187 A38 2.03968 -0.00068 0.00000 -0.00550 -0.00601 2.03366 A39 1.66160 -0.00435 0.00000 -0.06110 -0.06087 1.60073 A40 1.76150 -0.00005 0.00000 -0.00105 -0.00115 1.76035 A41 1.81414 -0.00045 0.00000 -0.00976 -0.01024 1.80391 A42 1.57608 0.00031 0.00000 -0.00568 -0.00534 1.57074 A43 1.71280 0.00352 0.00000 0.06524 0.06496 1.77776 A44 1.53111 0.00009 0.00000 -0.00225 -0.00220 1.52890 A45 2.13236 0.00168 0.00000 0.00152 -0.00022 2.13213 A46 2.10714 -0.00107 0.00000 -0.00299 -0.00297 2.10417 A47 2.03698 -0.00112 0.00000 -0.00563 -0.00581 2.03117 A48 1.64396 -0.00394 0.00000 -0.05669 -0.05668 1.58728 D1 -0.06607 -0.00302 0.00000 -0.04027 -0.04019 -0.10626 D2 -3.08419 0.00288 0.00000 0.03457 0.03460 -3.04958 D3 1.75723 -0.00286 0.00000 -0.03091 -0.03128 1.72594 D4 3.12601 -0.00101 0.00000 -0.00736 -0.00714 3.11887 D5 0.10790 0.00489 0.00000 0.06749 0.06765 0.17555 D6 -1.33388 -0.00085 0.00000 0.00201 0.00176 -1.33211 D7 -1.99971 -0.00002 0.00000 0.00504 0.00495 -1.99476 D8 1.26536 0.00588 0.00000 0.07989 0.07974 1.34510 D9 -0.17642 0.00014 0.00000 0.01440 0.01386 -0.16256 D10 3.04126 -0.00400 0.00000 -0.04354 -0.04358 2.99767 D11 0.06362 0.00231 0.00000 0.03396 0.03388 0.09750 D12 -1.79362 0.00237 0.00000 0.03563 0.03603 -1.75759 D13 -0.15092 -0.00602 0.00000 -0.07656 -0.07677 -0.22769 D14 -3.12856 0.00030 0.00000 0.00094 0.00069 -3.12786 D15 1.29739 0.00035 0.00000 0.00261 0.00284 1.30023 D16 -1.37053 -0.00565 0.00000 -0.07693 -0.07686 -1.44739 D17 1.93502 0.00067 0.00000 0.00057 0.00061 1.93562 D18 0.07777 0.00072 0.00000 0.00224 0.00276 0.08053 D19 3.08078 0.00085 0.00000 0.01565 0.01575 3.09653 D20 0.93146 0.00086 0.00000 0.02571 0.02556 0.95702 D21 1.44013 0.00184 0.00000 0.03655 0.03617 1.47630 D22 -3.00262 -0.00088 0.00000 -0.02537 -0.02552 -3.02815 D23 -0.82775 -0.00166 0.00000 -0.04400 -0.04364 -0.87139 D24 -1.43244 -0.00163 0.00000 -0.03881 -0.03816 -1.47059 D25 -1.12177 -0.00421 0.00000 -0.04541 -0.04495 -1.16672 D26 2.13888 0.00154 0.00000 0.02678 0.02729 2.16617 D27 0.52827 -0.00033 0.00000 -0.00438 -0.00432 0.52395 D28 0.98266 0.00086 0.00000 0.00101 0.00129 0.98395 D29 -3.11334 0.00014 0.00000 -0.00261 -0.00278 -3.11612 D30 -3.05335 0.00033 0.00000 0.00835 0.00845 -3.04491 D31 1.06734 0.00114 0.00000 0.02249 0.02197 1.08932 D32 -0.88812 -0.00215 0.00000 -0.01703 -0.01726 -0.90538 D33 -3.08276 -0.00076 0.00000 -0.00918 -0.00928 -3.09203 D34 -3.04681 -0.00115 0.00000 -0.01467 -0.01442 -3.06123 D35 1.04173 0.00025 0.00000 -0.00682 -0.00644 1.03530 D36 1.88644 -0.00235 0.00000 -0.03038 -0.03079 1.85565 D37 1.89244 -0.00235 0.00000 -0.03107 -0.03114 1.86129 D38 -0.04436 -0.00211 0.00000 -0.02934 -0.02920 -0.07356 D39 -3.06449 0.00372 0.00000 0.04425 0.04438 -3.02011 D40 -1.20955 -0.00063 0.00000 -0.00184 -0.00216 -1.21171 D41 -1.20355 -0.00063 0.00000 -0.00254 -0.00252 -1.20606 D42 -3.14034 -0.00040 0.00000 -0.00080 -0.00057 -3.14092 D43 0.12271 0.00543 0.00000 0.07278 0.07300 0.19572 D44 0.00898 0.00035 0.00000 0.00479 0.00553 0.01450 D45 0.46381 -0.00106 0.00000 -0.00370 -0.00383 0.45997 D46 -1.27836 -0.00563 0.00000 -0.07767 -0.07761 -1.35597 D47 1.99157 -0.00075 0.00000 -0.00963 -0.00949 1.98208 D48 -1.94119 0.00263 0.00000 0.03970 0.04023 -1.90096 D49 -1.48636 0.00122 0.00000 0.03122 0.03086 -1.45550 D50 3.05466 -0.00335 0.00000 -0.04276 -0.04291 3.01175 D51 0.04140 0.00153 0.00000 0.02528 0.02521 0.06661 D52 1.15494 0.00092 0.00000 0.01127 0.01172 1.16665 D53 1.60977 -0.00049 0.00000 0.00279 0.00235 1.61212 D54 -0.13240 -0.00506 0.00000 -0.07119 -0.07142 -0.20382 D55 3.13753 -0.00018 0.00000 -0.00315 -0.00330 3.13423 D56 0.96822 -0.00317 0.00000 -0.03004 -0.02796 0.94026 D57 0.57783 -0.00151 0.00000 -0.01524 -0.01451 0.56332 D58 -1.07584 -0.00418 0.00000 -0.05060 -0.04994 -1.12578 D59 2.18221 0.00141 0.00000 0.01979 0.02032 2.20253 D60 -0.63059 0.00190 0.00000 0.02235 0.02150 -0.60909 D61 1.03660 0.00489 0.00000 0.05798 0.05745 1.09405 D62 -2.22846 0.00019 0.00000 -0.00732 -0.00782 -2.23627 Item Value Threshold Converged? Maximum Force 0.010830 0.000450 NO RMS Force 0.003021 0.000300 NO Maximum Displacement 0.108345 0.001800 NO RMS Displacement 0.020145 0.001200 NO Predicted change in Energy=-1.233728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023113 0.714393 0.564400 2 1 0 0.031869 1.788575 0.515277 3 6 0 -1.189281 0.057677 0.545125 4 1 0 -2.112981 0.604185 0.580135 5 1 0 -1.241999 -0.997593 0.675656 6 6 0 1.220234 0.032560 0.546898 7 1 0 1.254388 -1.017663 0.724602 8 1 0 2.154951 0.558027 0.574918 9 6 0 -0.013263 -1.157125 -1.619780 10 1 0 -0.057835 -2.226952 -1.722734 11 6 0 -1.198513 -0.457900 -1.514185 12 1 0 -2.144417 -0.956902 -1.600959 13 1 0 -1.220204 0.604562 -1.520151 14 6 0 1.228673 -0.567590 -1.515682 15 1 0 1.356858 0.486420 -1.527971 16 1 0 2.121327 -1.157437 -1.598586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075340 0.000000 3 C 1.378966 2.118515 0.000000 4 H 2.138993 2.450993 1.073834 0.000000 5 H 2.131615 3.067767 1.064619 1.825768 0.000000 6 C 1.377789 2.120566 2.409647 3.382039 2.672151 7 H 2.131131 3.068117 2.675834 3.740379 2.496948 8 H 2.137591 2.454645 3.381587 4.268185 3.737563 9 C 2.876551 3.638359 2.746922 3.514350 2.608500 10 H 3.726801 4.597956 3.412167 4.188337 2.943780 11 C 2.680887 3.267905 2.122890 2.520011 2.255785 12 H 3.490014 4.092960 2.558776 2.682378 2.449283 13 H 2.429661 2.666935 2.136681 2.282159 2.718261 14 C 2.724628 3.332964 3.237961 4.114870 3.330328 15 H 2.491759 2.761534 3.311250 4.061744 3.716494 16 H 3.547500 4.184882 4.127000 5.077352 4.063211 6 7 8 9 10 6 C 0.000000 7 H 1.065699 0.000000 8 H 1.072658 1.821048 0.000000 9 C 2.762492 2.668804 3.529816 0.000000 10 H 3.448201 3.028822 4.234588 1.075693 0.000000 11 C 3.215424 3.367822 4.079483 1.380175 2.115226 12 H 4.112567 4.118714 5.051140 2.140622 2.445747 13 H 3.248941 3.714045 3.972802 2.137796 3.067508 14 C 2.148136 2.285191 2.548649 1.378692 2.109847 15 H 2.128318 2.710507 2.250383 2.141705 3.066215 16 H 2.613649 2.483610 2.769127 2.134695 2.430642 11 12 13 14 15 11 C 0.000000 12 H 1.072972 0.000000 13 H 1.062700 1.816279 0.000000 14 C 2.429664 3.396553 2.714951 0.000000 15 H 2.724307 3.787801 2.579780 1.061847 0.000000 16 H 3.393790 4.270456 3.778441 1.073137 1.814295 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 -1.391870 0.068258 -0.276735 2 1 0 -1.893861 0.077153 -1.227672 3 6 0 -1.098107 -1.145150 0.308836 4 1 0 -1.447879 -2.064406 -0.122145 5 1 0 -0.677796 -1.193671 1.285769 6 6 0 -0.975960 1.261135 0.273142 7 1 0 -0.594809 1.301831 1.267517 8 1 0 -1.223483 2.197365 -0.188164 9 6 0 1.435307 -0.086222 0.230958 10 1 0 2.064330 -0.138773 1.101983 11 6 0 0.935305 -1.262625 -0.289577 12 1 0 1.219462 -2.213012 0.119430 13 1 0 0.400710 -1.281924 -1.207819 14 6 0 1.103963 1.160923 -0.254461 15 1 0 0.585997 1.290948 -1.172243 16 1 0 1.515503 2.046579 0.190367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204467 3.8861982 2.3971443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.9959029727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.588726714 A.U. after 12 cycles Convg = 0.5212D-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 0.003923442 -0.002898775 0.034732835 2 1 0.000236271 0.000050845 -0.002669829 3 6 0.001601846 -0.007641534 -0.018242770 4 1 0.000224294 -0.001448593 0.003240787 5 1 -0.001620317 -0.000797899 0.020998235 6 6 -0.004937283 -0.006405491 -0.009639462 7 1 0.001128497 0.000169609 0.017146624 8 1 0.000361950 -0.000476348 0.002216315 9 6 0.003303314 0.001905522 -0.023771997 10 1 -0.000468062 -0.000383747 0.003540542 11 6 0.000235043 0.007684108 0.017878524 12 1 0.000013024 0.000169380 -0.002587171 13 1 -0.001665392 0.002239723 -0.028558382 14 6 -0.003824712 0.004981113 0.013535715 15 1 0.001134207 0.002534370 -0.027440586 16 1 0.000353878 0.000317716 -0.000379380 ------------------------------------------------------------------- Cartesian Forces: Max 0.034732835 RMS 0.010539572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008466893 RMS 0.002484436 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 --- -0.03708 0.00419 0.00572 0.00913 0.01154 Eigenvalues --- 0.01198 0.01462 0.01528 0.01618 0.01650 Eigenvalues --- 0.01806 0.01958 0.02072 0.02295 0.02326 Eigenvalues --- 0.02502 0.03082 0.03631 0.04684 0.05408 Eigenvalues --- 0.06824 0.07245 0.08390 0.08534 0.09700 Eigenvalues --- 0.10818 0.11497 0.11885 0.25385 0.27556 Eigenvalues --- 0.30176 0.31597 0.32963 0.36036 0.37726 Eigenvalues --- 0.38941 0.39938 0.40253 0.40274 0.40382 Eigenvalues --- 0.42387 0.46810 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38456 0.34181 0.24680 0.19840 0.15775 A14 A35 D13 D61 D16 1 -0.14230 -0.14121 -0.13344 0.13137 -0.13133 RFO step: Lambda0=2.647243182D-05 Lambda=-2.32754503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.01978135 RMS(Int)= 0.00076883 Iteration 2 RMS(Cart)= 0.00056384 RMS(Int)= 0.00048054 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00048054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 0.00017 0.00000 -0.00027 -0.00027 2.03182 R2 2.60587 -0.00014 0.00000 0.00081 -0.00008 2.60579 R3 2.60364 -0.00263 0.00000 0.00083 0.00019 2.60383 R4 4.59139 0.00840 0.00000 0.10554 0.10580 4.69719 R5 4.70874 0.00550 0.00000 0.07827 0.07856 4.78730 R6 2.02925 0.00038 0.00000 0.00076 0.00068 2.02994 R7 2.01184 -0.00146 0.00000 0.00082 0.00108 2.01292 R8 4.01168 -0.00121 0.00000 -0.03668 -0.03674 3.97494 R9 4.03774 0.00764 0.00000 0.09938 0.09941 4.13715 R10 4.76213 -0.00073 0.00000 -0.02305 -0.02335 4.73878 R11 4.92935 0.00435 0.00000 0.05850 0.05871 4.98806 R12 4.26281 0.00565 0.00000 0.06889 0.06909 4.33190 R13 2.01388 -0.00105 0.00000 0.00109 0.00131 2.01519 R14 2.02703 0.00014 0.00000 0.00079 0.00079 2.02782 R15 4.05939 0.00014 0.00000 -0.04402 -0.04419 4.01520 R16 4.02194 0.00847 0.00000 0.10448 0.10460 4.12654 R17 4.31839 0.00836 0.00000 0.08394 0.08384 4.40223 R18 2.03277 0.00006 0.00000 -0.00030 -0.00030 2.03246 R19 2.60815 -0.00049 0.00000 0.00026 -0.00018 2.60797 R20 2.60535 -0.00260 0.00000 0.00033 0.00031 2.60566 R21 2.02762 0.00012 0.00000 0.00069 0.00069 2.02831 R22 2.00821 -0.00189 0.00000 0.00068 0.00119 2.00940 R23 2.00660 -0.00171 0.00000 0.00112 0.00162 2.00822 R24 2.02794 0.00015 0.00000 0.00060 0.00060 2.02853 A1 2.07401 0.00060 0.00000 0.00233 0.00184 2.07586 A2 2.07909 0.00056 0.00000 0.00327 0.00284 2.08193 A3 1.58093 -0.00102 0.00000 -0.02224 -0.02192 1.55901 A4 1.61949 -0.00135 0.00000 -0.02896 -0.02865 1.59084 A5 2.12711 -0.00131 0.00000 -0.00845 -0.00826 2.11885 A6 1.99907 -0.00188 0.00000 -0.01601 -0.01663 1.98243 A7 1.99473 -0.00096 0.00000 -0.01394 -0.01437 1.98036 A8 1.10328 -0.00235 0.00000 -0.02720 -0.02772 1.07556 A9 2.11000 -0.00062 0.00000 -0.00258 -0.00351 2.10649 A10 2.11050 0.00008 0.00000 -0.00573 -0.00716 2.10333 A11 1.70424 0.00057 0.00000 0.00746 0.00740 1.71164 A12 2.04640 -0.00030 0.00000 -0.00454 -0.00475 2.04164 A13 1.45937 0.00035 0.00000 0.00638 0.00665 1.46602 A14 1.95142 0.00292 0.00000 0.04940 0.04910 2.00051 A15 1.50014 -0.00302 0.00000 -0.04696 -0.04697 1.45317 A16 2.10996 0.00048 0.00000 -0.00650 -0.00783 2.10213 A17 2.11108 -0.00067 0.00000 -0.00301 -0.00334 2.10774 A18 1.72528 -0.00020 0.00000 0.00165 0.00138 1.72666 A19 2.03810 -0.00086 0.00000 -0.00590 -0.00674 2.03135 A20 1.95051 0.00359 0.00000 0.06330 0.06291 2.01342 A21 1.72999 0.00028 0.00000 0.00019 0.00002 1.73001 A22 1.43545 0.00078 0.00000 0.00678 0.00725 1.44270 A23 1.69666 -0.00123 0.00000 -0.02508 -0.02483 1.67183 A24 1.90893 -0.00093 0.00000 -0.00994 -0.01043 1.89850 A25 2.06644 0.00033 0.00000 0.00255 0.00263 2.06907 A26 2.05989 0.00030 0.00000 0.00289 0.00295 2.06284 A27 2.15457 -0.00074 0.00000 -0.00759 -0.00825 2.14632 A28 1.76555 -0.00042 0.00000 -0.00179 -0.00187 1.76368 A29 1.76729 0.00025 0.00000 0.00134 0.00105 1.76834 A30 0.77711 -0.00056 0.00000 -0.00224 -0.00248 0.77463 A31 2.20029 -0.00027 0.00000 0.00023 0.00016 2.20045 A32 1.51408 0.00029 0.00000 0.00115 0.00124 1.51531 A33 1.13282 0.00409 0.00000 0.06029 0.06081 1.19363 A34 1.52102 0.00052 0.00000 0.00282 0.00282 1.52385 A35 1.81754 0.00390 0.00000 0.06282 0.06282 1.88037 A36 2.11212 -0.00045 0.00000 -0.00343 -0.00375 2.10837 A37 2.12187 0.00015 0.00000 -0.00265 -0.00422 2.11765 A38 2.03366 -0.00052 0.00000 -0.00626 -0.00684 2.02682 A39 1.60073 -0.00378 0.00000 -0.06210 -0.06189 1.53885 A40 1.76035 0.00008 0.00000 0.00070 0.00071 1.76107 A41 1.80391 -0.00056 0.00000 -0.01019 -0.01070 1.79321 A42 1.57074 0.00023 0.00000 -0.00319 -0.00276 1.56797 A43 1.77776 0.00344 0.00000 0.06814 0.06798 1.84574 A44 1.52890 -0.00007 0.00000 -0.00280 -0.00283 1.52608 A45 2.13213 0.00072 0.00000 -0.00391 -0.00585 2.12628 A46 2.10417 -0.00068 0.00000 -0.00229 -0.00231 2.10186 A47 2.03117 -0.00074 0.00000 -0.00557 -0.00585 2.02532 A48 1.58728 -0.00344 0.00000 -0.05821 -0.05828 1.52900 D1 -0.10626 -0.00277 0.00000 -0.04301 -0.04292 -0.14918 D2 -3.04958 0.00239 0.00000 0.03482 0.03477 -3.01481 D3 1.72594 -0.00247 0.00000 -0.03191 -0.03231 1.69364 D4 3.11887 -0.00065 0.00000 -0.00307 -0.00285 3.11602 D5 0.17555 0.00451 0.00000 0.07476 0.07485 0.25040 D6 -1.33211 -0.00035 0.00000 0.00803 0.00777 -1.32435 D7 -1.99476 -0.00002 0.00000 0.00535 0.00516 -1.98960 D8 1.34510 0.00513 0.00000 0.08318 0.08286 1.42796 D9 -0.16256 0.00028 0.00000 0.01644 0.01578 -0.14678 D10 2.99767 -0.00316 0.00000 -0.03944 -0.03946 2.95821 D11 0.09750 0.00213 0.00000 0.03743 0.03732 0.13482 D12 -1.75759 0.00215 0.00000 0.03712 0.03750 -1.72009 D13 -0.22769 -0.00529 0.00000 -0.07954 -0.07972 -0.30741 D14 -3.12786 0.00000 0.00000 -0.00267 -0.00294 -3.13080 D15 1.30023 0.00002 0.00000 -0.00298 -0.00276 1.29747 D16 -1.44739 -0.00482 0.00000 -0.07615 -0.07600 -1.52339 D17 1.93562 0.00047 0.00000 0.00072 0.00077 1.93640 D18 0.08053 0.00049 0.00000 0.00041 0.00096 0.08149 D19 3.09653 0.00093 0.00000 0.01720 0.01736 3.11389 D20 0.95702 0.00113 0.00000 0.02974 0.02961 0.98663 D21 1.47630 0.00188 0.00000 0.03802 0.03764 1.51394 D22 -3.02815 -0.00112 0.00000 -0.02888 -0.02910 -3.05725 D23 -0.87139 -0.00189 0.00000 -0.04878 -0.04840 -0.91979 D24 -1.47059 -0.00172 0.00000 -0.04069 -0.04009 -1.51068 D25 -1.16672 -0.00341 0.00000 -0.04563 -0.04509 -1.21180 D26 2.16617 0.00160 0.00000 0.02924 0.02967 2.19584 D27 0.52395 -0.00028 0.00000 -0.00339 -0.00329 0.52066 D28 0.98395 0.00060 0.00000 -0.00006 0.00028 0.98423 D29 -3.11612 0.00004 0.00000 -0.00397 -0.00411 -3.12023 D30 -3.04491 0.00044 0.00000 0.00666 0.00682 -3.03809 D31 1.08932 0.00107 0.00000 0.01978 0.01929 1.10860 D32 -0.90538 -0.00161 0.00000 -0.01540 -0.01566 -0.92103 D33 -3.09203 -0.00066 0.00000 -0.00905 -0.00915 -3.10118 D34 -3.06123 -0.00092 0.00000 -0.01276 -0.01255 -3.07378 D35 1.03530 0.00002 0.00000 -0.00642 -0.00604 1.02926 D36 1.85565 -0.00215 0.00000 -0.03475 -0.03512 1.82053 D37 1.86129 -0.00222 0.00000 -0.03513 -0.03518 1.82611 D38 -0.07356 -0.00196 0.00000 -0.03365 -0.03347 -0.10702 D39 -3.02011 0.00320 0.00000 0.04373 0.04380 -2.97631 D40 -1.21171 -0.00043 0.00000 -0.00021 -0.00049 -1.21220 D41 -1.20606 -0.00049 0.00000 -0.00058 -0.00055 -1.20661 D42 -3.14092 -0.00024 0.00000 0.00090 0.00117 -3.13975 D43 0.19572 0.00493 0.00000 0.07828 0.07844 0.27415 D44 0.01450 0.00044 0.00000 0.00683 0.00760 0.02210 D45 0.45997 -0.00060 0.00000 -0.00135 -0.00141 0.45856 D46 -1.35597 -0.00496 0.00000 -0.07987 -0.07966 -1.43563 D47 1.98208 -0.00052 0.00000 -0.00643 -0.00625 1.97583 D48 -1.90096 0.00247 0.00000 0.04381 0.04433 -1.85663 D49 -1.45550 0.00144 0.00000 0.03563 0.03532 -1.42018 D50 3.01175 -0.00292 0.00000 -0.04289 -0.04292 2.96882 D51 0.06661 0.00152 0.00000 0.03056 0.03048 0.09709 D52 1.16665 0.00075 0.00000 0.00938 0.00980 1.17646 D53 1.61212 -0.00028 0.00000 0.00120 0.00079 1.61291 D54 -0.20382 -0.00464 0.00000 -0.07732 -0.07745 -0.28127 D55 3.13423 -0.00020 0.00000 -0.00387 -0.00405 3.13018 D56 0.94026 -0.00203 0.00000 -0.02503 -0.02306 0.91720 D57 0.56332 -0.00103 0.00000 -0.01286 -0.01210 0.55123 D58 -1.12578 -0.00350 0.00000 -0.05270 -0.05185 -1.17763 D59 2.20253 0.00144 0.00000 0.02110 0.02168 2.22421 D60 -0.60909 0.00135 0.00000 0.02047 0.01963 -0.58945 D61 1.09405 0.00412 0.00000 0.06057 0.05978 1.15383 D62 -2.23627 -0.00015 0.00000 -0.00965 -0.01023 -2.24650 Item Value Threshold Converged? Maximum Force 0.008467 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.109446 0.001800 NO RMS Displacement 0.019856 0.001200 NO Predicted change in Energy=-1.061036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025959 0.702642 0.569659 2 1 0 0.037878 1.775741 0.503614 3 6 0 -1.185846 0.045516 0.535894 4 1 0 -2.108394 0.593789 0.582755 5 1 0 -1.237465 -1.003329 0.714467 6 6 0 1.218064 0.012271 0.540505 7 1 0 1.245393 -1.028665 0.770507 8 1 0 2.155290 0.533574 0.577187 9 6 0 -0.013052 -1.146376 -1.619559 10 1 0 -0.054267 -2.218239 -1.698168 11 6 0 -1.197720 -0.447118 -1.509019 12 1 0 -2.142402 -0.948569 -1.599410 13 1 0 -1.222160 0.613684 -1.578067 14 6 0 1.224473 -0.548434 -1.508920 15 1 0 1.346720 0.504610 -1.583046 16 1 0 2.120448 -1.133858 -1.591438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075195 0.000000 3 C 1.378922 2.119486 0.000000 4 H 2.137168 2.451481 1.074196 0.000000 5 H 2.127804 3.064994 1.065189 1.823912 0.000000 6 C 1.377888 2.122269 2.404144 3.377170 2.662955 7 H 2.127154 3.064967 2.668301 3.730348 2.483619 8 H 2.136045 2.455978 3.376846 4.264113 3.727157 9 C 2.865844 3.612371 2.728008 3.502687 2.639569 10 H 3.698787 4.561602 3.375810 4.162878 2.949029 11 C 2.672123 3.243223 2.103449 2.507655 2.292344 12 H 3.483267 4.074088 2.542190 2.672427 2.485143 13 H 2.485647 2.696566 2.189285 2.335585 2.805473 14 C 2.705941 3.295465 3.216158 4.097289 3.348360 15 H 2.533330 2.771821 3.333851 4.078782 3.772328 16 H 3.525614 4.146337 4.104637 5.059149 4.075514 6 7 8 9 10 6 C 0.000000 7 H 1.066394 0.000000 8 H 1.073077 1.818207 0.000000 9 C 2.742988 2.703692 3.514204 0.000000 10 H 3.406708 3.032912 4.199031 1.075533 0.000000 11 C 3.201187 3.391642 4.068990 1.380079 2.116632 12 H 4.098192 4.135223 5.040285 2.138612 2.445837 13 H 3.287056 3.781789 4.007331 2.135761 3.065646 14 C 2.124752 2.329559 2.527648 1.378855 2.111691 15 H 2.183670 2.810766 2.306779 2.139174 3.064299 16 H 2.583232 2.521025 2.735777 2.133722 2.432419 11 12 13 14 15 11 C 0.000000 12 H 1.073335 0.000000 13 H 1.063328 1.813266 0.000000 14 C 2.424311 3.391775 2.709485 0.000000 15 H 2.717616 3.779678 2.571199 1.062704 0.000000 16 H 3.389490 4.266882 3.771884 1.073454 1.811989 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 -1.387557 0.047030 -0.283751 2 1 0 -1.861079 0.048629 -1.249059 3 6 0 -1.068377 -1.160368 0.300835 4 1 0 -1.407467 -2.084453 -0.129259 5 1 0 -0.705741 -1.197561 1.301704 6 6 0 -0.985617 1.242176 0.271809 7 1 0 -0.669246 1.285759 1.289260 8 1 0 -1.248123 2.176297 -0.186450 9 6 0 1.427705 -0.061255 0.241260 10 1 0 2.025373 -0.097606 1.134703 11 6 0 0.950909 -1.245957 -0.281966 12 1 0 1.250010 -2.189704 0.132675 13 1 0 0.485019 -1.280713 -1.237165 14 6 0 1.071820 1.175182 -0.254537 15 1 0 0.618471 1.286868 -1.209179 16 1 0 1.459488 2.071636 0.190869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202312 3.9239125 2.4203944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.3440849934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.599192966 A.U. after 12 cycles Convg = 0.5510D-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 0.002590931 -0.001813926 0.030103764 2 1 0.000284528 -0.000002630 -0.002581691 3 6 0.000479999 -0.005984512 -0.016262566 4 1 0.000161824 -0.001491988 0.002478558 5 1 -0.001776572 -0.000809429 0.017128432 6 6 -0.002662790 -0.005485589 -0.009387075 7 1 0.001162319 -0.000196043 0.013017223 8 1 0.000359095 -0.000418805 0.001823906 9 6 0.002492431 0.000456181 -0.021616619 10 1 -0.000450880 -0.000302065 0.003689364 11 6 -0.000480996 0.006845562 0.016320391 12 1 -0.000002196 0.000065698 -0.002089932 13 1 -0.001269937 0.001948384 -0.023310584 14 6 -0.002079531 0.004733254 0.013875118 15 1 0.000873072 0.002159897 -0.022616433 16 1 0.000318705 0.000296012 -0.000571855 ------------------------------------------------------------------- Cartesian Forces: Max 0.030103764 RMS 0.009036697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007024820 RMS 0.002011446 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 --- -0.03693 0.00418 0.00717 0.00944 0.01153 Eigenvalues --- 0.01199 0.01464 0.01531 0.01608 0.01644 Eigenvalues --- 0.01802 0.01955 0.02067 0.02275 0.02375 Eigenvalues --- 0.02501 0.03057 0.03606 0.04656 0.05373 Eigenvalues --- 0.06759 0.07169 0.08298 0.08507 0.09640 Eigenvalues --- 0.10759 0.11418 0.11789 0.25297 0.27323 Eigenvalues --- 0.29920 0.31313 0.32724 0.35806 0.37688 Eigenvalues --- 0.38940 0.39907 0.40247 0.40271 0.40378 Eigenvalues --- 0.42293 0.46853 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38487 0.34336 0.24841 0.19535 0.15448 A14 A35 D13 D16 D61 1 -0.14140 -0.14128 -0.13207 -0.13102 0.12793 RFO step: Lambda0=1.522100176D-05 Lambda=-1.81045575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.01920773 RMS(Int)= 0.00080471 Iteration 2 RMS(Cart)= 0.00059654 RMS(Int)= 0.00050535 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00050535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00016 0.00000 -0.00017 -0.00017 2.03165 R2 2.60579 0.00085 0.00000 0.00221 0.00135 2.60714 R3 2.60383 -0.00069 0.00000 0.00305 0.00229 2.60612 R4 4.69719 0.00702 0.00000 0.11102 0.11129 4.80849 R5 4.78730 0.00486 0.00000 0.08617 0.08654 4.87384 R6 2.02994 0.00024 0.00000 0.00064 0.00057 2.03051 R7 2.01292 -0.00051 0.00000 0.00266 0.00292 2.01583 R8 3.97494 -0.00135 0.00000 -0.03992 -0.03999 3.93496 R9 4.13715 0.00601 0.00000 0.09721 0.09711 4.23426 R10 4.73878 -0.00089 0.00000 -0.02528 -0.02556 4.71322 R11 4.98806 0.00384 0.00000 0.06222 0.06254 5.05060 R12 4.33190 0.00434 0.00000 0.06305 0.06327 4.39517 R13 2.01519 -0.00026 0.00000 0.00264 0.00275 2.01794 R14 2.02782 0.00017 0.00000 0.00106 0.00106 2.02888 R15 4.01520 -0.00052 0.00000 -0.04971 -0.04990 3.96530 R16 4.12654 0.00656 0.00000 0.10148 0.10152 4.22806 R17 4.40223 0.00602 0.00000 0.06643 0.06640 4.46863 R18 2.03246 0.00005 0.00000 -0.00038 -0.00038 2.03208 R19 2.60797 0.00036 0.00000 0.00169 0.00116 2.60913 R20 2.60566 -0.00085 0.00000 0.00257 0.00250 2.60816 R21 2.02831 0.00015 0.00000 0.00087 0.00087 2.02918 R22 2.00940 -0.00079 0.00000 0.00282 0.00331 2.01271 R23 2.00822 -0.00069 0.00000 0.00351 0.00406 2.01228 R24 2.02853 0.00015 0.00000 0.00071 0.00071 2.02924 A1 2.07586 0.00037 0.00000 0.00063 0.00004 2.07589 A2 2.08193 0.00030 0.00000 0.00060 0.00004 2.08197 A3 1.55901 -0.00086 0.00000 -0.02070 -0.02043 1.53857 A4 1.59084 -0.00116 0.00000 -0.02785 -0.02750 1.56334 A5 2.11885 -0.00090 0.00000 -0.00632 -0.00620 2.11265 A6 1.98243 -0.00152 0.00000 -0.02054 -0.02123 1.96120 A7 1.98036 -0.00086 0.00000 -0.01914 -0.01954 1.96082 A8 1.07556 -0.00175 0.00000 -0.02987 -0.03032 1.04524 A9 2.10649 -0.00040 0.00000 -0.00347 -0.00443 2.10207 A10 2.10333 -0.00020 0.00000 -0.00714 -0.00863 2.09471 A11 1.71164 0.00052 0.00000 0.00977 0.00970 1.72134 A12 2.04164 -0.00040 0.00000 -0.00775 -0.00801 2.03363 A13 1.46602 0.00039 0.00000 0.00765 0.00791 1.47393 A14 2.00051 0.00247 0.00000 0.04718 0.04687 2.04739 A15 1.45317 -0.00244 0.00000 -0.04649 -0.04652 1.40665 A16 2.10213 0.00011 0.00000 -0.00756 -0.00891 2.09322 A17 2.10774 -0.00050 0.00000 -0.00475 -0.00507 2.10267 A18 1.72666 -0.00010 0.00000 0.00504 0.00475 1.73142 A19 2.03135 -0.00072 0.00000 -0.00783 -0.00863 2.02273 A20 2.01342 0.00294 0.00000 0.05623 0.05582 2.06924 A21 1.73001 0.00024 0.00000 0.00183 0.00168 1.73169 A22 1.44270 0.00067 0.00000 0.00883 0.00928 1.45199 A23 1.67183 -0.00112 0.00000 -0.02740 -0.02704 1.64478 A24 1.89850 -0.00069 0.00000 -0.01100 -0.01160 1.88690 A25 2.06907 0.00025 0.00000 0.00244 0.00246 2.07153 A26 2.06284 0.00028 0.00000 0.00365 0.00364 2.06648 A27 2.14632 -0.00068 0.00000 -0.00997 -0.01077 2.13554 A28 1.76368 -0.00020 0.00000 0.00087 0.00086 1.76454 A29 1.76834 0.00012 0.00000 0.00026 -0.00005 1.76829 A30 0.77463 -0.00034 0.00000 -0.00255 -0.00279 0.77185 A31 2.20045 -0.00006 0.00000 0.00304 0.00305 2.20350 A32 1.51531 0.00012 0.00000 0.00056 0.00064 1.51595 A33 1.19363 0.00350 0.00000 0.06177 0.06225 1.25588 A34 1.52385 0.00031 0.00000 0.00089 0.00089 1.52474 A35 1.88037 0.00337 0.00000 0.06389 0.06393 1.94429 A36 2.10837 -0.00038 0.00000 -0.00441 -0.00476 2.10361 A37 2.11765 -0.00019 0.00000 -0.00637 -0.00806 2.10960 A38 2.02682 -0.00040 0.00000 -0.00718 -0.00784 2.01898 A39 1.53885 -0.00307 0.00000 -0.06208 -0.06192 1.47693 A40 1.76107 0.00021 0.00000 0.00326 0.00339 1.76446 A41 1.79321 -0.00055 0.00000 -0.00977 -0.01029 1.78291 A42 1.56797 0.00026 0.00000 0.00046 0.00093 1.56890 A43 1.84574 0.00309 0.00000 0.07038 0.07041 1.91615 A44 1.52608 -0.00017 0.00000 -0.00342 -0.00352 1.52256 A45 2.12628 0.00009 0.00000 -0.00907 -0.01121 2.11507 A46 2.10186 -0.00045 0.00000 -0.00241 -0.00249 2.09937 A47 2.02532 -0.00049 0.00000 -0.00606 -0.00649 2.01883 A48 1.52900 -0.00282 0.00000 -0.05928 -0.05945 1.46955 D1 -0.14918 -0.00242 0.00000 -0.04508 -0.04498 -0.19417 D2 -3.01481 0.00186 0.00000 0.03432 0.03420 -2.98060 D3 1.69364 -0.00206 0.00000 -0.03221 -0.03262 1.66102 D4 3.11602 -0.00030 0.00000 0.00277 0.00301 3.11903 D5 0.25040 0.00398 0.00000 0.08217 0.08219 0.33259 D6 -1.32435 0.00006 0.00000 0.01564 0.01537 -1.30898 D7 -1.98960 -0.00008 0.00000 0.00482 0.00453 -1.98507 D8 1.42796 0.00419 0.00000 0.08422 0.08372 1.51168 D9 -0.14678 0.00028 0.00000 0.01769 0.01690 -0.12988 D10 2.95821 -0.00233 0.00000 -0.03402 -0.03404 2.92417 D11 0.13482 0.00190 0.00000 0.04163 0.04146 0.17628 D12 -1.72009 0.00184 0.00000 0.03766 0.03800 -1.68210 D13 -0.30741 -0.00445 0.00000 -0.08204 -0.08220 -0.38961 D14 -3.13080 -0.00022 0.00000 -0.00639 -0.00669 -3.13750 D15 1.29747 -0.00028 0.00000 -0.01036 -0.01016 1.28731 D16 -1.52339 -0.00385 0.00000 -0.07323 -0.07301 -1.59640 D17 1.93640 0.00038 0.00000 0.00242 0.00250 1.93889 D18 0.08149 0.00032 0.00000 -0.00155 -0.00097 0.08052 D19 3.11389 0.00090 0.00000 0.01859 0.01879 3.13268 D20 0.98663 0.00121 0.00000 0.03325 0.03314 1.01976 D21 1.51394 0.00171 0.00000 0.03824 0.03787 1.55182 D22 -3.05725 -0.00119 0.00000 -0.03185 -0.03211 -3.08935 D23 -0.91979 -0.00185 0.00000 -0.05210 -0.05167 -0.97146 D24 -1.51068 -0.00161 0.00000 -0.04131 -0.04080 -1.55148 D25 -1.21180 -0.00264 0.00000 -0.04552 -0.04497 -1.25677 D26 2.19584 0.00148 0.00000 0.03037 0.03065 2.22648 D27 0.52066 -0.00018 0.00000 -0.00151 -0.00137 0.51929 D28 0.98423 0.00043 0.00000 -0.00108 -0.00068 0.98355 D29 -3.12023 -0.00001 0.00000 -0.00545 -0.00555 -3.12578 D30 -3.03809 0.00040 0.00000 0.00318 0.00338 -3.03471 D31 1.10860 0.00085 0.00000 0.01562 0.01513 1.12374 D32 -0.92103 -0.00116 0.00000 -0.01325 -0.01356 -0.93459 D33 -3.10118 -0.00054 0.00000 -0.00811 -0.00819 -3.10937 D34 -3.07378 -0.00068 0.00000 -0.01027 -0.01012 -3.08390 D35 1.02926 -0.00006 0.00000 -0.00513 -0.00475 1.02451 D36 1.82053 -0.00192 0.00000 -0.03984 -0.04015 1.78037 D37 1.82611 -0.00201 0.00000 -0.03966 -0.03969 1.78643 D38 -0.10702 -0.00176 0.00000 -0.03888 -0.03866 -0.14568 D39 -2.97631 0.00256 0.00000 0.04121 0.04121 -2.93510 D40 -1.21220 -0.00023 0.00000 0.00240 0.00217 -1.21003 D41 -1.20661 -0.00033 0.00000 0.00258 0.00263 -1.20398 D42 -3.13975 -0.00008 0.00000 0.00337 0.00366 -3.13608 D43 0.27415 0.00424 0.00000 0.08345 0.08353 0.35768 D44 0.02210 0.00050 0.00000 0.00883 0.00960 0.03170 D45 0.45856 -0.00022 0.00000 0.00155 0.00158 0.46014 D46 -1.43563 -0.00410 0.00000 -0.08098 -0.08062 -1.51625 D47 1.97583 -0.00024 0.00000 -0.00206 -0.00187 1.97396 D48 -1.85663 0.00221 0.00000 0.04856 0.04905 -1.80758 D49 -1.42018 0.00150 0.00000 0.04128 0.04104 -1.37914 D50 2.96882 -0.00238 0.00000 -0.04125 -0.04117 2.92766 D51 0.09709 0.00148 0.00000 0.03767 0.03759 0.13468 D52 1.17646 0.00053 0.00000 0.00639 0.00679 1.18324 D53 1.61291 -0.00018 0.00000 -0.00088 -0.00123 1.61168 D54 -0.28127 -0.00406 0.00000 -0.08342 -0.08343 -0.36471 D55 3.13018 -0.00020 0.00000 -0.00449 -0.00468 3.12550 D56 0.91720 -0.00118 0.00000 -0.02071 -0.01886 0.89834 D57 0.55123 -0.00064 0.00000 -0.01009 -0.00928 0.54195 D58 -1.17763 -0.00279 0.00000 -0.05425 -0.05323 -1.23086 D59 2.22421 0.00134 0.00000 0.02188 0.02250 2.24671 D60 -0.58945 0.00087 0.00000 0.01781 0.01696 -0.57250 D61 1.15383 0.00333 0.00000 0.06261 0.06157 1.21540 D62 -2.24650 -0.00037 0.00000 -0.01250 -0.01312 -2.25962 Item Value Threshold Converged? Maximum Force 0.007025 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.110172 0.001800 NO RMS Displacement 0.019300 0.001200 NO Predicted change in Energy=-8.653390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028341 0.689787 0.579017 2 1 0 0.043921 1.761640 0.496919 3 6 0 -1.184152 0.033713 0.525791 4 1 0 -2.104513 0.585200 0.583636 5 1 0 -1.237857 -1.007532 0.751276 6 6 0 1.217108 -0.007768 0.532462 7 1 0 1.241037 -1.038892 0.809073 8 1 0 2.155493 0.511872 0.578328 9 6 0 -0.012700 -1.136918 -1.620512 10 1 0 -0.051352 -2.210346 -1.671493 11 6 0 -1.196344 -0.435885 -1.502819 12 1 0 -2.140125 -0.939343 -1.596870 13 1 0 -1.221445 0.620490 -1.636367 14 6 0 1.220724 -0.529432 -1.500004 15 1 0 1.334256 0.520247 -1.638577 16 1 0 2.120528 -1.109594 -1.582896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075105 0.000000 3 C 1.379639 2.120077 0.000000 4 H 2.135422 2.450979 1.074500 0.000000 5 H 2.124576 3.062020 1.066733 1.820986 0.000000 6 C 1.379100 2.123308 2.401627 3.374522 2.659748 7 H 2.124121 3.061618 2.666884 3.725749 2.479766 8 H 2.134579 2.455053 3.374110 4.260641 3.722006 9 C 2.859451 3.590035 2.710958 3.492799 2.672664 10 H 3.671773 4.526340 3.338726 4.137168 2.953704 11 C 2.664776 3.219678 2.082290 2.494130 2.325823 12 H 3.477182 4.055776 2.523175 2.660848 2.516452 13 H 2.544542 2.730253 2.240676 2.389450 2.889908 14 C 2.688977 3.259075 3.194433 4.079358 3.367709 15 H 2.579124 2.786819 3.356126 4.094824 3.829004 16 H 3.505550 4.108759 4.083456 5.041543 4.091152 6 7 8 9 10 6 C 0.000000 7 H 1.067850 0.000000 8 H 1.073637 1.815032 0.000000 9 C 2.724463 2.735754 3.500638 0.000000 10 H 3.364187 3.032455 4.164412 1.075333 0.000000 11 C 3.185970 3.413106 4.057614 1.380693 2.118530 12 H 4.083246 4.150991 5.028901 2.136710 2.446219 13 H 3.323412 3.846758 4.039850 2.133026 3.063329 14 C 2.098347 2.364698 2.505507 1.380180 2.114961 15 H 2.237394 2.903549 2.364142 2.135606 3.062210 16 H 2.550475 2.549513 2.702084 2.133735 2.436507 11 12 13 14 15 11 C 0.000000 12 H 1.073796 0.000000 13 H 1.065079 1.810694 0.000000 14 C 2.418880 3.387140 2.702796 0.000000 15 H 2.708608 3.768749 2.557668 1.064855 0.000000 16 H 3.385548 4.264076 3.763620 1.073827 1.810443 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 -1.385799 0.024744 -0.288137 2 1 0 -1.831073 0.020284 -1.266688 3 6 0 -1.036874 -1.177360 0.292036 4 1 0 -1.364614 -2.105370 -0.139164 5 1 0 -0.732392 -1.208253 1.313924 6 6 0 -0.994265 1.223782 0.269469 7 1 0 -0.738522 1.271490 1.305144 8 1 0 -1.274138 2.154033 -0.187697 9 6 0 1.421589 -0.035596 0.251674 10 1 0 1.983890 -0.057213 1.168020 11 6 0 0.966141 -1.227948 -0.274802 12 1 0 1.280335 -2.164967 0.145096 13 1 0 0.572911 -1.273985 -1.263561 14 6 0 1.037442 1.189792 -0.254047 15 1 0 0.653487 1.282330 -1.242951 16 1 0 1.400713 2.097165 0.190715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186413 3.9613391 2.4418465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.6504117314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.607700636 A.U. after 12 cycles Convg = 0.5824D-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 0.001500727 -0.000663890 0.024586205 2 1 0.000286921 0.000003947 -0.002268031 3 6 -0.000033714 -0.004549948 -0.013095624 4 1 0.000065312 -0.001323545 0.001746965 5 1 -0.001857930 -0.000553172 0.012862116 6 6 -0.001103532 -0.004290428 -0.008260096 7 1 0.001171529 -0.000415892 0.008920682 8 1 0.000299790 -0.000317845 0.001472517 9 6 0.001907468 -0.000641168 -0.018404593 10 1 -0.000369485 -0.000226151 0.003627587 11 6 -0.000879015 0.005796336 0.013443620 12 1 -0.000016499 -0.000018364 -0.001572502 13 1 -0.001033227 0.001300633 -0.017702853 14 6 -0.001006613 0.004419333 0.012630653 15 1 0.000819819 0.001274046 -0.017271072 16 1 0.000248449 0.000206109 -0.000715573 ------------------------------------------------------------------- Cartesian Forces: Max 0.024586205 RMS 0.007247221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005627408 RMS 0.001542044 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 --- -0.03675 0.00418 0.00800 0.01006 0.01151 Eigenvalues --- 0.01205 0.01458 0.01534 0.01604 0.01641 Eigenvalues --- 0.01797 0.01950 0.02060 0.02253 0.02413 Eigenvalues --- 0.02512 0.03034 0.03572 0.04618 0.05325 Eigenvalues --- 0.06672 0.07064 0.08173 0.08466 0.09559 Eigenvalues --- 0.10668 0.11314 0.11664 0.25172 0.27000 Eigenvalues --- 0.29600 0.30966 0.32438 0.35519 0.37639 Eigenvalues --- 0.38937 0.39868 0.40238 0.40267 0.40373 Eigenvalues --- 0.42175 0.46884 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38552 0.34460 0.24937 0.19283 0.15235 A35 A14 D16 D13 D46 1 -0.14122 -0.14025 -0.13110 -0.13095 -0.12724 RFO step: Lambda0=6.451133168D-06 Lambda=-1.26518707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.01842077 RMS(Int)= 0.00082102 Iteration 2 RMS(Cart)= 0.00061502 RMS(Int)= 0.00051919 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00051919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 0.00018 0.00000 0.00002 0.00002 2.03167 R2 2.60714 0.00141 0.00000 0.00359 0.00276 2.60990 R3 2.60612 0.00055 0.00000 0.00486 0.00403 2.61015 R4 4.80849 0.00563 0.00000 0.11928 0.11952 4.92801 R5 4.87384 0.00414 0.00000 0.09779 0.09819 4.97203 R6 2.03051 0.00017 0.00000 0.00059 0.00051 2.03102 R7 2.01583 0.00001 0.00000 0.00387 0.00410 2.01994 R8 3.93496 -0.00123 0.00000 -0.04107 -0.04111 3.89385 R9 4.23426 0.00440 0.00000 0.09455 0.09435 4.32862 R10 4.71322 -0.00086 0.00000 -0.02589 -0.02611 4.68711 R11 5.05060 0.00321 0.00000 0.06634 0.06673 5.11733 R12 4.39517 0.00306 0.00000 0.05558 0.05581 4.45098 R13 2.01794 0.00021 0.00000 0.00351 0.00348 2.02142 R14 2.02888 0.00017 0.00000 0.00133 0.00133 2.03021 R15 3.96530 -0.00082 0.00000 -0.05245 -0.05259 3.91271 R16 4.22806 0.00469 0.00000 0.09700 0.09692 4.32498 R17 4.46863 0.00389 0.00000 0.04513 0.04521 4.51384 R18 2.03208 0.00007 0.00000 -0.00032 -0.00032 2.03176 R19 2.60913 0.00092 0.00000 0.00332 0.00275 2.61188 R20 2.60816 0.00028 0.00000 0.00439 0.00430 2.61247 R21 2.02918 0.00016 0.00000 0.00107 0.00107 2.03025 R22 2.01271 -0.00018 0.00000 0.00443 0.00491 2.01762 R23 2.01228 -0.00021 0.00000 0.00514 0.00575 2.01804 R24 2.02924 0.00015 0.00000 0.00093 0.00093 2.03017 A1 2.07589 0.00022 0.00000 -0.00132 -0.00201 2.07389 A2 2.08197 0.00010 0.00000 -0.00250 -0.00317 2.07881 A3 1.53857 -0.00061 0.00000 -0.01773 -0.01754 1.52103 A4 1.56334 -0.00085 0.00000 -0.02485 -0.02450 1.53884 A5 2.11265 -0.00061 0.00000 -0.00443 -0.00447 2.10818 A6 1.96120 -0.00123 0.00000 -0.02545 -0.02612 1.93509 A7 1.96082 -0.00078 0.00000 -0.02488 -0.02524 1.93558 A8 1.04524 -0.00120 0.00000 -0.03135 -0.03168 1.01356 A9 2.10207 -0.00025 0.00000 -0.00511 -0.00607 2.09600 A10 2.09471 -0.00028 0.00000 -0.00740 -0.00891 2.08580 A11 1.72134 0.00047 0.00000 0.01287 0.01279 1.73413 A12 2.03363 -0.00044 0.00000 -0.01127 -0.01155 2.02208 A13 1.47393 0.00035 0.00000 0.00811 0.00837 1.48230 A14 2.04739 0.00186 0.00000 0.04281 0.04249 2.08988 A15 1.40665 -0.00178 0.00000 -0.04498 -0.04501 1.36164 A16 2.09322 -0.00003 0.00000 -0.00734 -0.00864 2.08458 A17 2.10267 -0.00039 0.00000 -0.00685 -0.00716 2.09551 A18 1.73142 0.00002 0.00000 0.00941 0.00913 1.74055 A19 2.02273 -0.00062 0.00000 -0.00987 -0.01055 2.01217 A20 2.06924 0.00207 0.00000 0.04488 0.04445 2.11369 A21 1.73169 0.00022 0.00000 0.00435 0.00424 1.73593 A22 1.45199 0.00056 0.00000 0.01084 0.01129 1.46328 A23 1.64478 -0.00092 0.00000 -0.03077 -0.03035 1.61444 A24 1.88690 -0.00050 0.00000 -0.01147 -0.01215 1.87476 A25 2.07153 0.00017 0.00000 0.00165 0.00153 2.07305 A26 2.06648 0.00023 0.00000 0.00347 0.00332 2.06980 A27 2.13554 -0.00060 0.00000 -0.01178 -0.01272 2.12282 A28 1.76454 -0.00004 0.00000 0.00368 0.00374 1.76828 A29 1.76829 0.00004 0.00000 -0.00091 -0.00121 1.76708 A30 0.77185 -0.00020 0.00000 -0.00307 -0.00330 0.76855 A31 2.20350 0.00008 0.00000 0.00587 0.00594 2.20945 A32 1.51595 0.00001 0.00000 0.00044 0.00051 1.51646 A33 1.25588 0.00273 0.00000 0.06160 0.06205 1.31793 A34 1.52474 0.00014 0.00000 -0.00189 -0.00191 1.52284 A35 1.94429 0.00264 0.00000 0.06394 0.06404 2.00833 A36 2.10361 -0.00031 0.00000 -0.00574 -0.00612 2.09749 A37 2.10960 -0.00038 0.00000 -0.00975 -0.01151 2.09809 A38 2.01898 -0.00029 0.00000 -0.00836 -0.00907 2.00991 A39 1.47693 -0.00226 0.00000 -0.06160 -0.06151 1.41542 A40 1.76446 0.00029 0.00000 0.00572 0.00596 1.77042 A41 1.78291 -0.00046 0.00000 -0.00825 -0.00875 1.77416 A42 1.56890 0.00031 0.00000 0.00426 0.00470 1.57361 A43 1.91615 0.00253 0.00000 0.07135 0.07157 1.98772 A44 1.52256 -0.00023 0.00000 -0.00428 -0.00444 1.51812 A45 2.11507 -0.00026 0.00000 -0.01291 -0.01515 2.09991 A46 2.09937 -0.00030 0.00000 -0.00363 -0.00379 2.09558 A47 2.01883 -0.00034 0.00000 -0.00747 -0.00807 2.01075 A48 1.46955 -0.00212 0.00000 -0.05971 -0.05994 1.40961 D1 -0.19417 -0.00194 0.00000 -0.04577 -0.04565 -0.23982 D2 -2.98060 0.00131 0.00000 0.03369 0.03354 -2.94707 D3 1.66102 -0.00160 0.00000 -0.03110 -0.03151 1.62951 D4 3.11903 0.00001 0.00000 0.00988 0.01014 3.12917 D5 0.33259 0.00326 0.00000 0.08934 0.08933 0.42192 D6 -1.30898 0.00034 0.00000 0.02454 0.02429 -1.28469 D7 -1.98507 -0.00017 0.00000 0.00318 0.00281 -1.98226 D8 1.51168 0.00308 0.00000 0.08264 0.08199 1.59367 D9 -0.12988 0.00016 0.00000 0.01785 0.01695 -0.11293 D10 2.92417 -0.00153 0.00000 -0.02671 -0.02673 2.89744 D11 0.17628 0.00160 0.00000 0.04569 0.04547 0.22175 D12 -1.68210 0.00145 0.00000 0.03655 0.03681 -1.64528 D13 -0.38961 -0.00347 0.00000 -0.08243 -0.08257 -0.47218 D14 -3.13750 -0.00034 0.00000 -0.01003 -0.01037 3.13531 D15 1.28731 -0.00049 0.00000 -0.01918 -0.01903 1.26828 D16 -1.59640 -0.00276 0.00000 -0.06661 -0.06630 -1.66270 D17 1.93889 0.00037 0.00000 0.00579 0.00590 1.94480 D18 0.08052 0.00022 0.00000 -0.00336 -0.00275 0.07777 D19 3.13268 0.00077 0.00000 0.01946 0.01966 -3.13085 D20 1.01976 0.00111 0.00000 0.03560 0.03549 1.05525 D21 1.55182 0.00135 0.00000 0.03671 0.03639 1.58821 D22 -3.08935 -0.00108 0.00000 -0.03295 -0.03320 -3.12255 D23 -0.97146 -0.00155 0.00000 -0.05243 -0.05199 -1.02345 D24 -1.55148 -0.00132 0.00000 -0.03940 -0.03900 -1.59048 D25 -1.25677 -0.00189 0.00000 -0.04508 -0.04460 -1.30137 D26 2.22648 0.00120 0.00000 0.03018 0.03028 2.25677 D27 0.51929 -0.00005 0.00000 0.00199 0.00215 0.52144 D28 0.98355 0.00030 0.00000 -0.00254 -0.00209 0.98146 D29 -3.12578 -0.00004 0.00000 -0.00773 -0.00779 -3.13357 D30 -3.03471 0.00027 0.00000 -0.00274 -0.00254 -3.03725 D31 1.12374 0.00056 0.00000 0.01004 0.00956 1.13330 D32 -0.93459 -0.00078 0.00000 -0.01040 -0.01073 -0.94532 D33 -3.10937 -0.00038 0.00000 -0.00550 -0.00554 -3.11491 D34 -3.08390 -0.00044 0.00000 -0.00729 -0.00723 -3.09113 D35 1.02451 -0.00005 0.00000 -0.00239 -0.00204 1.02247 D36 1.78037 -0.00161 0.00000 -0.04632 -0.04657 1.73380 D37 1.78643 -0.00171 0.00000 -0.04509 -0.04509 1.74134 D38 -0.14568 -0.00149 0.00000 -0.04532 -0.04506 -0.19074 D39 -2.93510 0.00182 0.00000 0.03590 0.03585 -2.89924 D40 -1.21003 -0.00007 0.00000 0.00530 0.00508 -1.20495 D41 -1.20398 -0.00017 0.00000 0.00653 0.00656 -1.19741 D42 -3.13608 0.00005 0.00000 0.00630 0.00659 -3.12949 D43 0.35768 0.00336 0.00000 0.08752 0.08751 0.44519 D44 0.03170 0.00051 0.00000 0.01056 0.01128 0.04297 D45 0.46014 0.00009 0.00000 0.00511 0.00523 0.46537 D46 -1.51625 -0.00308 0.00000 -0.07976 -0.07931 -1.59556 D47 1.97396 0.00001 0.00000 0.00277 0.00296 1.97692 D48 -1.80758 0.00186 0.00000 0.05440 0.05483 -1.75275 D49 -1.37914 0.00144 0.00000 0.04896 0.04879 -1.33035 D50 2.92766 -0.00173 0.00000 -0.03592 -0.03575 2.89191 D51 0.13468 0.00137 0.00000 0.04662 0.04652 0.18120 D52 1.18324 0.00032 0.00000 0.00278 0.00313 1.18637 D53 1.61168 -0.00010 0.00000 -0.00266 -0.00291 1.60877 D54 -0.36471 -0.00327 0.00000 -0.08754 -0.08746 -0.45216 D55 3.12550 -0.00017 0.00000 -0.00500 -0.00519 3.12032 D56 0.89834 -0.00056 0.00000 -0.01704 -0.01534 0.88300 D57 0.54195 -0.00033 0.00000 -0.00618 -0.00527 0.53667 D58 -1.23086 -0.00203 0.00000 -0.05487 -0.05374 -1.28460 D59 2.24671 0.00113 0.00000 0.02209 0.02271 2.26941 D60 -0.57250 0.00043 0.00000 0.01346 0.01256 -0.55994 D61 1.21540 0.00247 0.00000 0.06229 0.06110 1.27650 D62 -2.25962 -0.00049 0.00000 -0.01586 -0.01647 -2.27608 Item Value Threshold Converged? Maximum Force 0.005627 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.110230 0.001800 NO RMS Displacement 0.018519 0.001200 NO Predicted change in Energy=-6.403329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030079 0.676312 0.593697 2 1 0 0.049627 1.746953 0.497680 3 6 0 -1.184086 0.022788 0.515273 4 1 0 -2.101011 0.579384 0.582917 5 1 0 -1.244575 -1.009791 0.784865 6 6 0 1.217109 -0.026383 0.523132 7 1 0 1.242411 -1.048568 0.837355 8 1 0 2.155053 0.494462 0.579596 9 6 0 -0.011999 -1.128715 -1.623400 10 1 0 -0.048760 -2.203090 -1.641905 11 6 0 -1.194507 -0.424584 -1.496083 12 1 0 -2.137374 -0.930346 -1.593352 13 1 0 -1.219361 0.624162 -1.694699 14 6 0 1.217563 -0.511027 -1.489865 15 1 0 1.321820 0.531998 -1.693916 16 1 0 2.120929 -1.086314 -1.574331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075116 0.000000 3 C 1.381101 2.120165 0.000000 4 H 2.133321 2.448617 1.074769 0.000000 5 H 2.122318 3.058933 1.068905 1.816520 0.000000 6 C 1.381231 2.123295 2.401711 3.373493 2.663735 7 H 2.122340 3.058275 2.671970 3.727391 2.487842 8 H 2.132787 2.451176 3.372901 4.256913 3.723222 9 C 2.859268 3.573828 2.696975 3.485601 2.707975 10 H 3.646243 4.493367 3.301048 4.111415 2.956882 11 C 2.660595 3.199771 2.060535 2.480311 2.355355 12 H 3.473095 4.040213 2.502703 2.648916 2.541519 13 H 2.607792 2.770833 2.290605 2.442712 2.969625 14 C 2.676027 3.226900 3.173870 4.061817 3.388995 15 H 2.631082 2.810282 3.379257 4.111203 3.886882 16 H 3.489820 4.075650 4.064440 5.025241 4.110751 6 7 8 9 10 6 C 0.000000 7 H 1.069690 0.000000 8 H 1.074340 1.811158 0.000000 9 C 2.708034 2.763202 3.490560 0.000000 10 H 3.320823 3.024364 4.131422 1.075163 0.000000 11 C 3.170440 3.431160 4.046312 1.382149 2.120633 12 H 4.068072 4.164764 5.017640 2.134824 2.446332 13 H 3.358329 3.907639 4.071352 2.129645 3.060465 14 C 2.070517 2.388623 2.484465 1.382458 2.118907 15 H 2.288681 2.985268 2.421682 2.131200 3.059722 16 H 2.517875 2.566991 2.671968 2.133913 2.441169 11 12 13 14 15 11 C 0.000000 12 H 1.074362 0.000000 13 H 1.067677 1.808180 0.000000 14 C 2.413626 3.382623 2.696147 0.000000 15 H 2.699276 3.756938 2.542852 1.067899 0.000000 16 H 3.381734 4.261201 3.754697 1.074318 1.808814 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 -1.387999 0.004092 -0.289201 2 1 0 -1.806922 -0.004320 -1.279306 3 6 0 -1.006483 -1.193793 0.282601 4 1 0 -1.324252 -2.123875 -0.152254 5 1 0 -0.758471 -1.225727 1.321845 6 6 0 -1.000030 1.207852 0.265993 7 1 0 -0.796641 1.261812 1.314781 8 1 0 -1.298641 2.132778 -0.191774 9 6 0 1.417689 -0.012007 0.261496 10 1 0 1.939500 -0.021727 1.201493 11 6 0 0.978944 -1.210779 -0.268395 12 1 0 1.306491 -2.141371 0.157007 13 1 0 0.661040 -1.263935 -1.286259 14 6 0 1.004332 1.202665 -0.253186 15 1 0 0.693391 1.278670 -1.271982 16 1 0 1.345791 2.119516 0.190605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6163482 3.9941807 2.4594569 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8776357572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.613971352 A.U. after 12 cycles Convg = 0.6399D-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 0.000718575 0.000387879 0.017914333 2 1 0.000233847 0.000065526 -0.001698346 3 6 -0.000284263 -0.003198597 -0.008994876 4 1 -0.000081048 -0.000978902 0.001058221 5 1 -0.001736051 -0.000294603 0.008367395 6 6 0.000008910 -0.002847309 -0.006290696 7 1 0.001047601 -0.000620457 0.005143635 8 1 0.000212974 -0.000218979 0.001088681 9 6 0.001383864 -0.001255795 -0.013807292 10 1 -0.000245369 -0.000158663 0.003237424 11 6 -0.001052083 0.004395704 0.009371889 12 1 -0.000036211 -0.000075316 -0.001035001 13 1 -0.000905203 0.000599213 -0.011807365 14 6 -0.000306121 0.003813653 0.009682252 15 1 0.000875514 0.000307440 -0.011521659 16 1 0.000165067 0.000079208 -0.000708595 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914333 RMS 0.005133652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004155656 RMS 0.001064656 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 --- -0.03654 0.00417 0.00831 0.01069 0.01149 Eigenvalues --- 0.01223 0.01443 0.01534 0.01611 0.01644 Eigenvalues --- 0.01790 0.01942 0.02053 0.02231 0.02420 Eigenvalues --- 0.02543 0.03011 0.03528 0.04571 0.05265 Eigenvalues --- 0.06564 0.06930 0.08014 0.08407 0.09456 Eigenvalues --- 0.10531 0.11181 0.11514 0.25006 0.26592 Eigenvalues --- 0.29240 0.30576 0.32136 0.35193 0.37581 Eigenvalues --- 0.38934 0.39822 0.40229 0.40263 0.40368 Eigenvalues --- 0.42043 0.46892 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38655 0.34534 0.24951 0.19077 0.15170 A35 A14 D16 D13 D46 1 -0.14095 -0.13878 -0.13168 -0.13035 -0.12715 RFO step: Lambda0=1.160454030D-06 Lambda=-7.22750584D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.01784950 RMS(Int)= 0.00079209 Iteration 2 RMS(Cart)= 0.00060141 RMS(Int)= 0.00050192 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00050192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00022 0.00000 0.00031 0.00031 2.03198 R2 2.60990 0.00169 0.00000 0.00528 0.00450 2.61441 R3 2.61015 0.00127 0.00000 0.00638 0.00558 2.61573 R4 4.92801 0.00416 0.00000 0.13047 0.13062 5.05863 R5 4.97203 0.00326 0.00000 0.11265 0.11298 5.08501 R6 2.03102 0.00018 0.00000 0.00069 0.00058 2.03160 R7 2.01994 0.00023 0.00000 0.00449 0.00467 2.02461 R8 3.89385 -0.00090 0.00000 -0.04024 -0.04022 3.85363 R9 4.32862 0.00282 0.00000 0.09054 0.09027 4.41888 R10 4.68711 -0.00067 0.00000 -0.02498 -0.02510 4.66201 R11 5.11733 0.00242 0.00000 0.06882 0.06919 5.18652 R12 4.45098 0.00186 0.00000 0.04553 0.04577 4.49674 R13 2.02142 0.00046 0.00000 0.00375 0.00355 2.02498 R14 2.03021 0.00014 0.00000 0.00154 0.00154 2.03175 R15 3.91271 -0.00081 0.00000 -0.05102 -0.05105 3.86166 R16 4.32498 0.00288 0.00000 0.09082 0.09058 4.41556 R17 4.51384 0.00210 0.00000 0.02050 0.02072 4.53457 R18 2.03176 0.00011 0.00000 -0.00004 -0.00004 2.03173 R19 2.61188 0.00122 0.00000 0.00532 0.00484 2.61672 R20 2.61247 0.00095 0.00000 0.00575 0.00568 2.61815 R21 2.03025 0.00016 0.00000 0.00129 0.00129 2.03154 R22 2.01762 0.00007 0.00000 0.00556 0.00605 2.02366 R23 2.01804 -0.00009 0.00000 0.00595 0.00660 2.02464 R24 2.03017 0.00015 0.00000 0.00127 0.00127 2.03144 A1 2.07389 0.00011 0.00000 -0.00358 -0.00429 2.06960 A2 2.07881 -0.00003 0.00000 -0.00570 -0.00640 2.07241 A3 1.52103 -0.00032 0.00000 -0.01264 -0.01255 1.50848 A4 1.53884 -0.00047 0.00000 -0.01949 -0.01920 1.51963 A5 2.10818 -0.00039 0.00000 -0.00280 -0.00308 2.10510 A6 1.93509 -0.00090 0.00000 -0.02936 -0.02990 1.90519 A7 1.93558 -0.00063 0.00000 -0.02984 -0.03012 1.90547 A8 1.01356 -0.00065 0.00000 -0.02991 -0.03007 0.98350 A9 2.09600 -0.00014 0.00000 -0.00733 -0.00825 2.08776 A10 2.08580 -0.00023 0.00000 -0.00615 -0.00762 2.07818 A11 1.73413 0.00039 0.00000 0.01652 0.01644 1.75057 A12 2.02208 -0.00042 0.00000 -0.01490 -0.01511 2.00697 A13 1.48230 0.00024 0.00000 0.00703 0.00734 1.48965 A14 2.08988 0.00116 0.00000 0.03582 0.03544 2.12532 A15 1.36164 -0.00110 0.00000 -0.04244 -0.04242 1.31922 A16 2.08458 -0.00002 0.00000 -0.00579 -0.00692 2.07766 A17 2.09551 -0.00027 0.00000 -0.00872 -0.00901 2.08650 A18 1.74055 0.00010 0.00000 0.01435 0.01414 1.75469 A19 2.01217 -0.00049 0.00000 -0.01150 -0.01197 2.00021 A20 2.11369 0.00115 0.00000 0.02888 0.02842 2.14211 A21 1.73593 0.00018 0.00000 0.00735 0.00727 1.74320 A22 1.46328 0.00042 0.00000 0.01219 0.01265 1.47593 A23 1.61444 -0.00068 0.00000 -0.03688 -0.03646 1.57798 A24 1.87476 -0.00028 0.00000 -0.00960 -0.01031 1.86445 A25 2.07305 0.00007 0.00000 -0.00058 -0.00098 2.07207 A26 2.06980 0.00013 0.00000 0.00138 0.00100 2.07080 A27 2.12282 -0.00042 0.00000 -0.01176 -0.01277 2.11005 A28 1.76828 0.00003 0.00000 0.00580 0.00590 1.77418 A29 1.76708 -0.00001 0.00000 -0.00245 -0.00275 1.76433 A30 0.76855 -0.00010 0.00000 -0.00359 -0.00380 0.76475 A31 2.20945 0.00014 0.00000 0.00790 0.00798 2.21742 A32 1.51646 -0.00005 0.00000 0.00096 0.00102 1.51748 A33 1.31793 0.00184 0.00000 0.05878 0.05922 1.37715 A34 1.52284 0.00001 0.00000 -0.00651 -0.00651 1.51632 A35 2.00833 0.00179 0.00000 0.06270 0.06281 2.07114 A36 2.09749 -0.00021 0.00000 -0.00754 -0.00792 2.08957 A37 2.09809 -0.00042 0.00000 -0.01160 -0.01331 2.08478 A38 2.00991 -0.00018 0.00000 -0.00986 -0.01057 1.99934 A39 1.41542 -0.00140 0.00000 -0.06110 -0.06105 1.35437 A40 1.77042 0.00029 0.00000 0.00659 0.00684 1.77725 A41 1.77416 -0.00033 0.00000 -0.00621 -0.00663 1.76753 A42 1.57361 0.00030 0.00000 0.00639 0.00670 1.58030 A43 1.98772 0.00183 0.00000 0.07055 0.07089 2.05861 A44 1.51812 -0.00026 0.00000 -0.00617 -0.00633 1.51179 A45 2.09991 -0.00035 0.00000 -0.01366 -0.01579 2.08412 A46 2.09558 -0.00021 0.00000 -0.00622 -0.00644 2.08914 A47 2.01075 -0.00023 0.00000 -0.00984 -0.01053 2.00023 A48 1.40961 -0.00136 0.00000 -0.05934 -0.05952 1.35008 D1 -0.23982 -0.00134 0.00000 -0.04352 -0.04338 -0.28320 D2 -2.94707 0.00078 0.00000 0.03376 0.03361 -2.91345 D3 1.62951 -0.00110 0.00000 -0.02724 -0.02762 1.60189 D4 3.12917 0.00022 0.00000 0.01780 0.01811 -3.13590 D5 0.42192 0.00234 0.00000 0.09509 0.09511 0.51703 D6 -1.28469 0.00047 0.00000 0.03409 0.03388 -1.25081 D7 -1.98226 -0.00025 0.00000 0.00069 0.00030 -1.98196 D8 1.59367 0.00187 0.00000 0.07797 0.07730 1.67097 D9 -0.11293 -0.00001 0.00000 0.01698 0.01606 -0.09687 D10 2.89744 -0.00081 0.00000 -0.01763 -0.01766 2.87978 D11 0.22175 0.00118 0.00000 0.04802 0.04775 0.26949 D12 -1.64528 0.00099 0.00000 0.03280 0.03298 -1.61230 D13 -0.47218 -0.00236 0.00000 -0.07885 -0.07898 -0.55116 D14 3.13531 -0.00037 0.00000 -0.01321 -0.01357 3.12174 D15 1.26828 -0.00056 0.00000 -0.02843 -0.02834 1.23995 D16 -1.66270 -0.00162 0.00000 -0.05452 -0.05414 -1.71684 D17 1.94480 0.00037 0.00000 0.01112 0.01127 1.95606 D18 0.07777 0.00018 0.00000 -0.00409 -0.00350 0.07427 D19 -3.13085 0.00056 0.00000 0.01878 0.01893 -3.11191 D20 1.05525 0.00083 0.00000 0.03507 0.03499 1.09025 D21 1.58821 0.00088 0.00000 0.03252 0.03229 1.62050 D22 -3.12255 -0.00080 0.00000 -0.03104 -0.03122 3.12941 D23 -1.02345 -0.00104 0.00000 -0.04862 -0.04824 -1.07169 D24 -1.59048 -0.00089 0.00000 -0.03357 -0.03332 -1.62381 D25 -1.30137 -0.00116 0.00000 -0.04364 -0.04332 -1.34469 D26 2.25677 0.00080 0.00000 0.02876 0.02868 2.28545 D27 0.52144 0.00009 0.00000 0.00850 0.00868 0.53012 D28 0.98146 0.00017 0.00000 -0.00523 -0.00476 0.97670 D29 -3.13357 -0.00005 0.00000 -0.01217 -0.01220 3.13742 D30 -3.03725 0.00009 0.00000 -0.01258 -0.01246 -3.04970 D31 1.13330 0.00029 0.00000 0.00271 0.00226 1.13556 D32 -0.94532 -0.00044 0.00000 -0.00698 -0.00728 -0.95260 D33 -3.11491 -0.00020 0.00000 -0.00034 -0.00032 -3.11524 D34 -3.09113 -0.00024 0.00000 -0.00447 -0.00453 -3.09566 D35 1.02247 0.00000 0.00000 0.00217 0.00242 1.02489 D36 1.73380 -0.00121 0.00000 -0.05542 -0.05563 1.67817 D37 1.74134 -0.00129 0.00000 -0.05225 -0.05225 1.68909 D38 -0.19074 -0.00112 0.00000 -0.05320 -0.05292 -0.24366 D39 -2.89924 0.00104 0.00000 0.02589 0.02582 -2.87342 D40 -1.20495 0.00003 0.00000 0.00711 0.00688 -1.19807 D41 -1.19741 -0.00006 0.00000 0.01028 0.01027 -1.18715 D42 -3.12949 0.00011 0.00000 0.00933 0.00960 -3.11989 D43 0.44519 0.00228 0.00000 0.08842 0.08834 0.53353 D44 0.04297 0.00046 0.00000 0.01207 0.01269 0.05566 D45 0.46537 0.00029 0.00000 0.00950 0.00969 0.47506 D46 -1.59556 -0.00199 0.00000 -0.07514 -0.07469 -1.67025 D47 1.97692 0.00017 0.00000 0.00627 0.00643 1.98334 D48 -1.75275 0.00141 0.00000 0.06263 0.06297 -1.68978 D49 -1.33035 0.00124 0.00000 0.06006 0.05997 -1.27037 D50 2.89191 -0.00104 0.00000 -0.02458 -0.02441 2.86750 D51 0.18120 0.00112 0.00000 0.05683 0.05671 0.23791 D52 1.18637 0.00017 0.00000 0.00000 0.00028 1.18665 D53 1.60877 0.00000 0.00000 -0.00257 -0.00272 1.60605 D54 -0.45216 -0.00228 0.00000 -0.08721 -0.08710 -0.53926 D55 3.12032 -0.00012 0.00000 -0.00580 -0.00598 3.11434 D56 0.88300 -0.00013 0.00000 -0.01390 -0.01238 0.87062 D57 0.53667 -0.00007 0.00000 0.00040 0.00151 0.53818 D58 -1.28460 -0.00123 0.00000 -0.05315 -0.05203 -1.33663 D59 2.26941 0.00084 0.00000 0.02158 0.02214 2.29156 D60 -0.55994 0.00004 0.00000 0.00678 0.00576 -0.55418 D61 1.27650 0.00155 0.00000 0.05799 0.05685 1.33335 D62 -2.27608 -0.00050 0.00000 -0.01874 -0.01927 -2.29535 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.109056 0.001800 NO RMS Displacement 0.017923 0.001200 NO Predicted change in Energy=-3.943613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031098 0.662565 0.614166 2 1 0 0.054673 1.732389 0.508600 3 6 0 -1.185680 0.013366 0.504536 4 1 0 -2.097673 0.577529 0.580538 5 1 0 -1.259407 -1.009936 0.813182 6 6 0 1.217897 -0.042552 0.512779 7 1 0 1.249768 -1.058729 0.851354 8 1 0 2.153853 0.481967 0.582232 9 6 0 -0.010518 -1.120998 -1.628275 10 1 0 -0.045592 -2.195338 -1.606029 11 6 0 -1.192794 -0.413619 -1.489499 12 1 0 -2.133912 -0.923763 -1.588349 13 1 0 -1.219385 0.624143 -1.752409 14 6 0 1.215682 -0.493242 -1.480403 15 1 0 1.313724 0.539513 -1.748144 16 1 0 2.121185 -1.066058 -1.567315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075278 0.000000 3 C 1.383484 2.119795 0.000000 4 H 2.130734 2.443659 1.075076 0.000000 5 H 2.121856 3.056129 1.071375 1.810210 0.000000 6 C 1.384183 2.122150 2.404242 3.373737 2.676399 7 H 2.122326 3.055498 2.683482 3.735779 2.509940 8 H 2.130662 2.444490 3.373144 4.252600 3.732219 9 C 2.865549 3.565432 2.686386 3.481388 2.744589 10 H 3.619773 4.461922 3.260776 4.084227 2.954845 11 C 2.661107 3.186522 2.039251 2.467030 2.379574 12 H 3.471999 4.030167 2.481435 2.638041 2.557252 13 H 2.676912 2.821984 2.338372 2.493232 3.042051 14 C 2.669522 3.202735 3.156449 4.046276 3.413733 15 H 2.690870 2.846236 3.405645 4.130598 3.947428 16 H 3.480727 4.051074 4.048836 5.011329 4.135011 6 7 8 9 10 6 C 0.000000 7 H 1.071571 0.000000 8 H 1.075154 1.806527 0.000000 9 C 2.693727 2.782222 3.484299 0.000000 10 H 3.274178 3.001428 4.098049 1.075143 0.000000 11 C 3.155668 3.444107 4.036606 1.384709 2.122305 12 H 4.052888 4.173687 5.007238 2.132908 2.445056 13 H 3.393509 3.963376 4.104813 2.126566 3.057563 14 C 2.043503 2.399590 2.466914 1.385464 2.122198 15 H 2.336613 3.052190 2.477858 2.127272 3.057344 16 H 2.488028 2.570872 2.649151 2.133283 2.443705 11 12 13 14 15 11 C 0.000000 12 H 1.075045 0.000000 13 H 1.070877 1.805350 0.000000 14 C 2.409809 3.378873 2.692970 0.000000 15 H 2.694066 3.748721 2.534526 1.071392 0.000000 16 H 3.378489 4.257528 3.748392 1.074992 1.806253 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 1.395129 -0.005793 0.286443 2 1 0 1.792254 -0.013643 1.285669 3 6 0 0.985707 -1.203312 -0.272439 4 1 0 1.301284 -2.131236 0.169328 5 1 0 0.789777 -1.246572 -1.324857 6 6 0 0.995574 1.200884 -0.261505 7 1 0 0.830743 1.263025 -1.318498 8 1 0 1.308821 2.121264 0.197552 9 6 0 -1.415874 0.000462 -0.269972 10 1 0 -1.889239 -0.003206 -1.235293 11 6 0 -0.982006 -1.201690 0.262954 12 1 0 -1.314842 -2.127705 -0.169988 13 1 0 -0.739982 -1.259042 1.304545 14 6 0 -0.982197 1.208097 0.252572 15 1 0 -0.745299 1.275462 1.295272 16 1 0 -1.311511 2.129765 -0.192048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115903 4.0197083 2.4712917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.9818764908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617814587 A.U. after 13 cycles Convg = 0.7815D-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 0.000377998 0.001067619 0.010086898 2 1 0.000137734 0.000155203 -0.000889904 3 6 -0.000542365 -0.001849114 -0.004467854 4 1 -0.000249154 -0.000512127 0.000437046 5 1 -0.001254104 -0.000196402 0.003940118 6 6 0.000731135 -0.001284609 -0.003575136 7 1 0.000715978 -0.000794253 0.002057279 8 1 0.000124962 -0.000159822 0.000605117 9 6 0.000797568 -0.001178120 -0.007784742 10 1 -0.000105052 -0.000108897 0.002324135 11 6 -0.000990733 0.002625099 0.004585663 12 1 -0.000051374 -0.000102329 -0.000491873 13 1 -0.000739826 0.000032118 -0.005901851 14 6 0.000167159 0.002735870 0.005244803 15 1 0.000791037 -0.000401191 -0.005734220 16 1 0.000089036 -0.000029045 -0.000435479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010086898 RMS 0.002766667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002544126 RMS 0.000598300 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 --- -0.03630 0.00416 0.00835 0.01090 0.01149 Eigenvalues --- 0.01253 0.01424 0.01530 0.01614 0.01664 Eigenvalues --- 0.01786 0.01935 0.02044 0.02211 0.02409 Eigenvalues --- 0.02573 0.02989 0.03473 0.04515 0.05193 Eigenvalues --- 0.06441 0.06773 0.07828 0.08331 0.09335 Eigenvalues --- 0.10334 0.11018 0.11349 0.24789 0.26121 Eigenvalues --- 0.28870 0.30167 0.31853 0.34858 0.37514 Eigenvalues --- 0.38930 0.39772 0.40217 0.40259 0.40363 Eigenvalues --- 0.41904 0.46862 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38775 0.34558 0.24892 0.18882 0.15247 A35 A14 D16 D13 D46 1 -0.14054 -0.13720 -0.13246 -0.13019 -0.12726 RFO step: Lambda0=7.168277225D-09 Lambda=-2.54778374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857929 RMS(Int)= 0.00070866 Iteration 2 RMS(Cart)= 0.00055316 RMS(Int)= 0.00043117 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00043117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03198 0.00024 0.00000 0.00070 0.00070 2.03268 R2 2.61441 0.00173 0.00000 0.00792 0.00729 2.62169 R3 2.61573 0.00148 0.00000 0.00746 0.00682 2.62255 R4 5.05863 0.00254 0.00000 0.14372 0.14367 5.20230 R5 5.08501 0.00209 0.00000 0.12715 0.12730 5.21230 R6 2.03160 0.00022 0.00000 0.00107 0.00096 2.03256 R7 2.02461 0.00025 0.00000 0.00448 0.00458 2.02919 R8 3.85363 -0.00047 0.00000 -0.03636 -0.03628 3.81735 R9 4.41888 0.00132 0.00000 0.08252 0.08222 4.50111 R10 4.66201 -0.00037 0.00000 -0.02185 -0.02185 4.64016 R11 5.18652 0.00142 0.00000 0.06401 0.06421 5.25073 R12 4.49674 0.00081 0.00000 0.02975 0.03003 4.52677 R13 2.02498 0.00056 0.00000 0.00350 0.00320 2.02818 R14 2.03175 0.00007 0.00000 0.00157 0.00157 2.03332 R15 3.86166 -0.00054 0.00000 -0.04208 -0.04193 3.81973 R16 4.41556 0.00124 0.00000 0.08419 0.08383 4.49939 R17 4.53457 0.00080 0.00000 -0.00532 -0.00499 4.52958 R18 2.03173 0.00016 0.00000 0.00060 0.00060 2.03232 R19 2.61672 0.00115 0.00000 0.00774 0.00751 2.62423 R20 2.61815 0.00112 0.00000 0.00620 0.00620 2.62434 R21 2.03154 0.00014 0.00000 0.00151 0.00151 2.03305 R22 2.02366 0.00005 0.00000 0.00590 0.00640 2.03007 R23 2.02464 -0.00020 0.00000 0.00558 0.00622 2.03086 R24 2.03144 0.00013 0.00000 0.00165 0.00165 2.03309 A1 2.06960 0.00005 0.00000 -0.00584 -0.00640 2.06320 A2 2.07241 -0.00007 0.00000 -0.00803 -0.00859 2.06382 A3 1.50848 -0.00004 0.00000 -0.00310 -0.00310 1.50539 A4 1.51963 -0.00010 0.00000 -0.01046 -0.01028 1.50936 A5 2.10510 -0.00022 0.00000 -0.00121 -0.00175 2.10335 A6 1.90519 -0.00051 0.00000 -0.03109 -0.03142 1.87377 A7 1.90547 -0.00038 0.00000 -0.03175 -0.03189 1.87357 A8 0.98350 -0.00015 0.00000 -0.02414 -0.02414 0.95936 A9 2.08776 -0.00002 0.00000 -0.00939 -0.01013 2.07763 A10 2.07818 -0.00010 0.00000 -0.00286 -0.00419 2.07399 A11 1.75057 0.00024 0.00000 0.02053 0.02045 1.77101 A12 2.00697 -0.00029 0.00000 -0.01793 -0.01799 1.98899 A13 1.48965 0.00010 0.00000 0.00345 0.00385 1.49349 A14 2.12532 0.00047 0.00000 0.02390 0.02338 2.14870 A15 1.31922 -0.00048 0.00000 -0.03731 -0.03724 1.28198 A16 2.07766 0.00002 0.00000 -0.00258 -0.00337 2.07429 A17 2.08650 -0.00010 0.00000 -0.00921 -0.00947 2.07702 A18 1.75469 0.00009 0.00000 0.01839 0.01830 1.77300 A19 2.00021 -0.00030 0.00000 -0.01169 -0.01181 1.98839 A20 2.14211 0.00036 0.00000 0.00766 0.00719 2.14930 A21 1.74320 0.00010 0.00000 0.00976 0.00969 1.75288 A22 1.47593 0.00024 0.00000 0.01254 0.01302 1.48895 A23 1.57798 -0.00043 0.00000 -0.04749 -0.04717 1.53081 A24 1.86445 -0.00002 0.00000 -0.00288 -0.00352 1.86093 A25 2.07207 -0.00004 0.00000 -0.00509 -0.00597 2.06610 A26 2.07080 -0.00001 0.00000 -0.00347 -0.00415 2.06664 A27 2.11005 -0.00012 0.00000 -0.00849 -0.00942 2.10063 A28 1.77418 0.00001 0.00000 0.00573 0.00576 1.77994 A29 1.76433 -0.00004 0.00000 -0.00485 -0.00513 1.75920 A30 0.76475 -0.00001 0.00000 -0.00369 -0.00384 0.76091 A31 2.21742 0.00011 0.00000 0.00754 0.00752 2.22494 A32 1.51748 -0.00009 0.00000 0.00222 0.00229 1.51976 A33 1.37715 0.00091 0.00000 0.05081 0.05123 1.42838 A34 1.51632 -0.00008 0.00000 -0.01429 -0.01424 1.50208 A35 2.07114 0.00091 0.00000 0.05844 0.05841 2.12955 A36 2.08957 -0.00008 0.00000 -0.00974 -0.01004 2.07953 A37 2.08478 -0.00031 0.00000 -0.00973 -0.01109 2.07369 A38 1.99934 -0.00005 0.00000 -0.01116 -0.01177 1.98757 A39 1.35437 -0.00057 0.00000 -0.05977 -0.05972 1.29465 A40 1.77725 0.00020 0.00000 0.00370 0.00381 1.78106 A41 1.76753 -0.00020 0.00000 -0.00643 -0.00674 1.76079 A42 1.58030 0.00019 0.00000 0.00397 0.00402 1.58432 A43 2.05861 0.00104 0.00000 0.06696 0.06725 2.12586 A44 1.51179 -0.00026 0.00000 -0.01126 -0.01138 1.50041 A45 2.08412 -0.00024 0.00000 -0.00942 -0.01107 2.07305 A46 2.08914 -0.00011 0.00000 -0.00951 -0.00968 2.07945 A47 2.00023 -0.00014 0.00000 -0.01166 -0.01213 1.98810 A48 1.35008 -0.00061 0.00000 -0.05679 -0.05684 1.29324 D1 -0.28320 -0.00065 0.00000 -0.03474 -0.03456 -0.31776 D2 -2.91345 0.00031 0.00000 0.03529 0.03525 -2.87821 D3 1.60189 -0.00056 0.00000 -0.01719 -0.01749 1.58441 D4 -3.13590 0.00029 0.00000 0.02553 0.02588 -3.11002 D5 0.51703 0.00125 0.00000 0.09556 0.09568 0.61271 D6 -1.25081 0.00039 0.00000 0.04308 0.04295 -1.20786 D7 -1.98196 -0.00025 0.00000 -0.00112 -0.00143 -1.98339 D8 1.67097 0.00071 0.00000 0.06891 0.06837 1.73934 D9 -0.09687 -0.00015 0.00000 0.01643 0.01564 -0.08123 D10 2.87978 -0.00026 0.00000 -0.00768 -0.00770 2.87208 D11 0.26949 0.00063 0.00000 0.04422 0.04398 0.31348 D12 -1.61230 0.00048 0.00000 0.02384 0.02396 -1.58834 D13 -0.55116 -0.00118 0.00000 -0.06768 -0.06780 -0.61896 D14 3.12174 -0.00030 0.00000 -0.01578 -0.01612 3.10562 D15 1.23995 -0.00044 0.00000 -0.03616 -0.03614 1.20381 D16 -1.71684 -0.00056 0.00000 -0.03358 -0.03325 -1.75009 D17 1.95606 0.00033 0.00000 0.01832 0.01844 1.97450 D18 0.07427 0.00018 0.00000 -0.00206 -0.00159 0.07268 D19 -3.11191 0.00030 0.00000 0.01518 0.01522 -3.09670 D20 1.09025 0.00043 0.00000 0.02877 0.02884 1.11909 D21 1.62050 0.00039 0.00000 0.02450 0.02443 1.64492 D22 3.12941 -0.00042 0.00000 -0.02668 -0.02675 3.10266 D23 -1.07169 -0.00047 0.00000 -0.04102 -0.04079 -1.11248 D24 -1.62381 -0.00040 0.00000 -0.02288 -0.02278 -1.64659 D25 -1.34469 -0.00047 0.00000 -0.03932 -0.03924 -1.38393 D26 2.28545 0.00037 0.00000 0.02541 0.02519 2.31064 D27 0.53012 0.00017 0.00000 0.01963 0.01965 0.54977 D28 0.97670 0.00003 0.00000 -0.01060 -0.01019 0.96651 D29 3.13742 -0.00007 0.00000 -0.02090 -0.02091 3.11651 D30 -3.04970 -0.00007 0.00000 -0.02897 -0.02908 -3.07879 D31 1.13556 0.00010 0.00000 -0.00795 -0.00830 1.12726 D32 -0.95260 -0.00016 0.00000 -0.00431 -0.00453 -0.95713 D33 -3.11524 -0.00003 0.00000 0.00713 0.00717 -3.10806 D34 -3.09566 -0.00012 0.00000 -0.00373 -0.00392 -3.09958 D35 1.02489 0.00001 0.00000 0.00771 0.00778 1.03266 D36 1.67817 -0.00073 0.00000 -0.06795 -0.06811 1.61006 D37 1.68909 -0.00077 0.00000 -0.06152 -0.06153 1.62756 D38 -0.24366 -0.00065 0.00000 -0.06173 -0.06144 -0.30510 D39 -2.87342 0.00034 0.00000 0.00795 0.00798 -2.86543 D40 -1.19807 0.00002 0.00000 0.00576 0.00551 -1.19256 D41 -1.18715 -0.00002 0.00000 0.01219 0.01209 -1.17506 D42 -3.11989 0.00010 0.00000 0.01198 0.01218 -3.10771 D43 0.53353 0.00108 0.00000 0.08166 0.08160 0.61514 D44 0.05566 0.00031 0.00000 0.01453 0.01498 0.07064 D45 0.47506 0.00034 0.00000 0.01546 0.01566 0.49072 D46 -1.67025 -0.00095 0.00000 -0.06458 -0.06430 -1.73455 D47 1.98334 0.00015 0.00000 0.00501 0.00512 1.98846 D48 -1.68978 0.00085 0.00000 0.07508 0.07531 -1.61447 D49 -1.27037 0.00088 0.00000 0.07602 0.07599 -1.19439 D50 2.86750 -0.00041 0.00000 -0.00403 -0.00397 2.86353 D51 0.23791 0.00069 0.00000 0.06557 0.06544 0.30335 D52 1.18665 0.00011 0.00000 0.00118 0.00139 1.18804 D53 1.60605 0.00013 0.00000 0.00212 0.00207 1.60812 D54 -0.53926 -0.00116 0.00000 -0.07793 -0.07789 -0.61715 D55 3.11434 -0.00006 0.00000 -0.00833 -0.00847 3.10586 D56 0.87062 0.00015 0.00000 -0.01109 -0.00991 0.86072 D57 0.53818 0.00013 0.00000 0.01167 0.01304 0.55122 D58 -1.33663 -0.00043 0.00000 -0.04647 -0.04562 -1.38225 D59 2.29156 0.00051 0.00000 0.01939 0.01983 2.31139 D60 -0.55418 -0.00021 0.00000 -0.00160 -0.00274 -0.55693 D61 1.33335 0.00067 0.00000 0.04821 0.04744 1.38079 D62 -2.29535 -0.00037 0.00000 -0.01743 -0.01783 -2.31317 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.105113 0.001800 NO RMS Displacement 0.018605 0.001200 NO Predicted change in Energy=-1.499339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032027 0.648901 0.639573 2 1 0 0.059739 1.718951 0.533534 3 6 0 -1.189009 0.006739 0.493263 4 1 0 -2.094385 0.581532 0.575674 5 1 0 -1.284293 -1.007876 0.831675 6 6 0 1.219686 -0.055745 0.502067 7 1 0 1.261935 -1.071525 0.846022 8 1 0 2.152907 0.473007 0.587297 9 6 0 -0.007629 -1.112623 -1.634009 10 1 0 -0.040078 -2.184817 -1.556815 11 6 0 -1.192494 -0.403958 -1.484597 12 1 0 -2.129582 -0.923616 -1.580834 13 1 0 -1.227756 0.619853 -1.808032 14 6 0 1.216065 -0.475477 -1.475182 15 1 0 1.314479 0.544164 -1.800140 16 1 0 2.121305 -1.050274 -1.562532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075648 0.000000 3 C 1.387339 2.119590 0.000000 4 H 2.128439 2.436339 1.075586 0.000000 5 H 2.124738 3.054651 1.073799 1.802222 0.000000 6 C 1.387793 2.120381 2.409522 3.375590 2.699093 7 H 2.124891 3.054453 2.700782 3.751076 2.547063 8 H 2.128803 2.436519 3.375597 4.248695 3.750610 9 C 2.876406 3.566594 2.678417 3.479570 2.778567 10 H 3.585983 4.429326 3.213375 4.052206 2.939071 11 C 2.668344 3.185543 2.020053 2.455466 2.395466 12 H 3.474992 4.030737 2.460105 2.630064 2.557697 13 H 2.752938 2.889393 2.381883 2.536645 3.101733 14 C 2.671771 3.191794 3.145106 4.035140 3.443374 15 H 2.758233 2.898367 3.437437 4.155267 4.011096 16 H 3.478728 4.038832 4.037543 5.000676 4.163186 6 7 8 9 10 6 C 0.000000 7 H 1.073265 0.000000 8 H 1.075986 1.801763 0.000000 9 C 2.680692 2.786402 3.480853 0.000000 10 H 3.218531 2.950980 4.058377 1.075459 0.000000 11 C 3.144312 3.449877 4.031566 1.388681 2.122436 12 H 4.038474 4.172996 4.999106 2.131018 2.440744 13 H 3.432632 4.012895 4.145847 2.126139 3.056119 14 C 2.021312 2.396950 2.455833 1.388743 2.122829 15 H 2.380973 3.100869 2.531378 2.126150 3.056366 16 H 2.462636 2.557363 2.634986 2.131046 2.441065 11 12 13 14 15 11 C 0.000000 12 H 1.075844 0.000000 13 H 1.074264 1.802001 0.000000 14 C 2.409639 3.377180 2.698665 0.000000 15 H 2.698781 3.750205 2.543374 1.074686 0.000000 16 H 3.377138 4.252813 3.750441 1.075864 1.802681 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 1.407310 0.003848 0.279799 2 1 0 1.792115 0.002870 1.284261 3 6 0 0.982195 -1.201011 -0.260849 4 1 0 1.308532 -2.120479 0.191884 5 1 0 0.829602 -1.267388 -1.321677 6 6 0 0.975059 1.208497 -0.256810 7 1 0 0.827642 1.279672 -1.317518 8 1 0 1.293202 2.128176 0.202234 9 6 0 -1.414729 -0.005846 -0.276722 10 1 0 -1.826307 -0.009751 -1.270302 11 6 0 -0.970019 -1.207723 0.258217 12 1 0 -1.293948 -2.131583 -0.187870 13 1 0 -0.800620 -1.271978 1.317093 14 6 0 -0.980658 1.201888 0.253906 15 1 0 -0.813767 1.271359 1.313279 16 1 0 -1.311412 2.121186 -0.196622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997395 4.0363807 2.4754284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.9073081373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619268333 A.U. after 12 cycles Convg = 0.6330D-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 0.000461452 0.000938885 0.001651399 2 1 0.000043726 0.000175371 0.000008343 3 6 -0.000819716 -0.000483632 -0.000418520 4 1 -0.000297167 -0.000003362 -0.000030887 5 1 -0.000261646 -0.000254775 0.000128821 6 6 0.000778360 0.000231269 -0.000322903 7 1 0.000163444 -0.000722561 0.000061504 8 1 0.000040221 -0.000142444 0.000029268 9 6 0.000138870 -0.000092976 -0.000865210 10 1 0.000021373 -0.000110606 0.000606561 11 6 -0.000551972 0.000598858 0.000203607 12 1 -0.000029764 -0.000080022 0.000005979 13 1 -0.000257737 -0.000331031 -0.000642614 14 6 0.000274382 0.000945371 0.000079478 15 1 0.000271168 -0.000654006 -0.000568534 16 1 0.000025007 -0.000014339 0.000073710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651399 RMS 0.000473852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001215762 RMS 0.000198204 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 --- -0.03605 0.00414 0.00818 0.01090 0.01146 Eigenvalues --- 0.01277 0.01409 0.01522 0.01610 0.01680 Eigenvalues --- 0.01791 0.01928 0.02036 0.02194 0.02394 Eigenvalues --- 0.02581 0.02964 0.03412 0.04454 0.05112 Eigenvalues --- 0.06318 0.06612 0.07634 0.08246 0.09207 Eigenvalues --- 0.10073 0.10838 0.11189 0.24513 0.25642 Eigenvalues --- 0.28526 0.29771 0.31630 0.34559 0.37442 Eigenvalues --- 0.38926 0.39723 0.40206 0.40255 0.40357 Eigenvalues --- 0.41767 0.46768 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A43 1 -0.38809 0.34590 0.24820 0.18652 0.15338 A35 A14 D16 D13 D46 1 -0.14104 -0.13610 -0.13255 -0.12929 -0.12658 RFO step: Lambda0=2.713283390D-08 Lambda=-9.80712741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00600143 RMS(Int)= 0.00003918 Iteration 2 RMS(Cart)= 0.00003486 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00017 0.00000 0.00037 0.00037 2.03305 R2 2.62169 0.00122 0.00000 0.00396 0.00396 2.62565 R3 2.62255 0.00086 0.00000 0.00231 0.00229 2.62484 R4 5.20230 0.00070 0.00000 0.03802 0.03800 5.24030 R5 5.21230 0.00051 0.00000 0.03013 0.03012 5.24243 R6 2.03256 0.00022 0.00000 0.00073 0.00074 2.03330 R7 2.02919 0.00015 0.00000 0.00066 0.00067 2.02985 R8 3.81735 -0.00008 0.00000 -0.00363 -0.00363 3.81371 R9 4.50111 0.00003 0.00000 0.01268 0.01267 4.51378 R10 4.64016 -0.00004 0.00000 -0.00128 -0.00128 4.63888 R11 5.25073 0.00024 0.00000 0.00469 0.00469 5.25543 R12 4.52677 -0.00001 0.00000 -0.00501 -0.00499 4.52178 R13 2.02818 0.00046 0.00000 0.00121 0.00120 2.02937 R14 2.03332 -0.00003 0.00000 0.00015 0.00015 2.03347 R15 3.81973 -0.00003 0.00000 -0.00060 -0.00058 3.81915 R16 4.49939 0.00000 0.00000 0.01941 0.01940 4.51879 R17 4.52958 0.00015 0.00000 -0.00679 -0.00678 4.52280 R18 2.03232 0.00015 0.00000 0.00063 0.00063 2.03296 R19 2.62423 0.00045 0.00000 0.00251 0.00252 2.62675 R20 2.62434 0.00049 0.00000 0.00093 0.00093 2.62528 R21 2.03305 0.00006 0.00000 0.00036 0.00036 2.03341 R22 2.03007 -0.00018 0.00000 0.00040 0.00042 2.03048 R23 2.03086 -0.00041 0.00000 -0.00023 -0.00021 2.03065 R24 2.03309 0.00002 0.00000 0.00036 0.00036 2.03344 A1 2.06320 0.00003 0.00000 -0.00120 -0.00118 2.06201 A2 2.06382 -0.00003 0.00000 -0.00121 -0.00121 2.06261 A3 1.50539 0.00015 0.00000 0.00715 0.00714 1.51253 A4 1.50936 0.00014 0.00000 0.00323 0.00323 1.51259 A5 2.10335 -0.00006 0.00000 0.00034 0.00030 2.10365 A6 1.87377 -0.00014 0.00000 -0.00685 -0.00685 1.86692 A7 1.87357 -0.00006 0.00000 -0.00560 -0.00560 1.86798 A8 0.95936 0.00011 0.00000 -0.00210 -0.00209 0.95726 A9 2.07763 0.00008 0.00000 -0.00148 -0.00149 2.07614 A10 2.07399 0.00000 0.00000 0.00172 0.00169 2.07567 A11 1.77101 0.00001 0.00000 0.00640 0.00639 1.77741 A12 1.98899 -0.00005 0.00000 -0.00381 -0.00380 1.98519 A13 1.49349 0.00000 0.00000 -0.00183 -0.00181 1.49169 A14 2.14870 -0.00006 0.00000 -0.00393 -0.00398 2.14472 A15 1.28198 -0.00002 0.00000 -0.00327 -0.00328 1.27870 A16 2.07429 0.00001 0.00000 0.00141 0.00140 2.07569 A17 2.07702 0.00011 0.00000 -0.00042 -0.00042 2.07660 A18 1.77300 -0.00004 0.00000 0.00367 0.00367 1.77666 A19 1.98839 -0.00007 0.00000 -0.00182 -0.00181 1.98658 A20 2.14930 -0.00016 0.00000 -0.00705 -0.00706 2.14224 A21 1.75288 -0.00002 0.00000 0.00163 0.00162 1.75451 A22 1.48895 0.00007 0.00000 0.00290 0.00291 1.49186 A23 1.53081 -0.00014 0.00000 -0.01434 -0.01432 1.51649 A24 1.86093 0.00021 0.00000 0.00501 0.00499 1.86592 A25 2.06610 -0.00008 0.00000 -0.00315 -0.00323 2.06287 A26 2.06664 -0.00013 0.00000 -0.00312 -0.00315 2.06350 A27 2.10063 0.00019 0.00000 0.00137 0.00136 2.10199 A28 1.77994 -0.00002 0.00000 -0.00039 -0.00041 1.77954 A29 1.75920 -0.00006 0.00000 -0.00228 -0.00229 1.75691 A30 0.76091 0.00006 0.00000 -0.00020 -0.00019 0.76072 A31 2.22494 0.00004 0.00000 -0.00028 -0.00030 2.22463 A32 1.51976 -0.00008 0.00000 0.00140 0.00141 1.52117 A33 1.42838 0.00011 0.00000 0.00479 0.00481 1.43319 A34 1.50208 -0.00010 0.00000 -0.00777 -0.00776 1.49433 A35 2.12955 0.00015 0.00000 0.00903 0.00898 2.13854 A36 2.07953 0.00005 0.00000 -0.00251 -0.00251 2.07701 A37 2.07369 -0.00014 0.00000 0.00090 0.00089 2.07458 A38 1.98757 0.00007 0.00000 -0.00180 -0.00182 1.98575 A39 1.29465 0.00007 0.00000 -0.01147 -0.01147 1.28318 A40 1.78106 0.00004 0.00000 -0.00297 -0.00298 1.77808 A41 1.76079 -0.00011 0.00000 -0.00468 -0.00470 1.75609 A42 1.58432 0.00001 0.00000 -0.00397 -0.00398 1.58034 A43 2.12586 0.00024 0.00000 0.01271 0.01272 2.13858 A44 1.50041 -0.00017 0.00000 -0.00642 -0.00642 1.49398 A45 2.07305 -0.00005 0.00000 0.00190 0.00188 2.07493 A46 2.07945 0.00002 0.00000 -0.00234 -0.00234 2.07711 A47 1.98810 -0.00002 0.00000 -0.00151 -0.00149 1.98661 A48 1.29324 0.00003 0.00000 -0.00971 -0.00972 1.28352 D1 -0.31776 -0.00002 0.00000 0.00065 0.00066 -0.31710 D2 -2.87821 -0.00006 0.00000 0.00850 0.00851 -2.86970 D3 1.58441 -0.00005 0.00000 0.00542 0.00541 1.58982 D4 -3.11002 0.00016 0.00000 0.00750 0.00752 -3.10251 D5 0.61271 0.00012 0.00000 0.01535 0.01537 0.62808 D6 -1.20786 0.00012 0.00000 0.01227 0.01227 -1.19559 D7 -1.98339 -0.00011 0.00000 0.00114 0.00113 -1.98227 D8 1.73934 -0.00015 0.00000 0.00898 0.00898 1.74832 D9 -0.08123 -0.00015 0.00000 0.00590 0.00588 -0.07535 D10 2.87208 0.00008 0.00000 0.00066 0.00066 2.87274 D11 0.31348 0.00001 0.00000 0.00279 0.00279 0.31627 D12 -1.58834 0.00001 0.00000 -0.00143 -0.00142 -1.58976 D13 -0.61896 -0.00008 0.00000 -0.00619 -0.00620 -0.62516 D14 3.10562 -0.00016 0.00000 -0.00406 -0.00407 3.10156 D15 1.20381 -0.00015 0.00000 -0.00828 -0.00828 1.19553 D16 -1.75009 0.00021 0.00000 0.00555 0.00555 -1.74453 D17 1.97450 0.00014 0.00000 0.00768 0.00768 1.98218 D18 0.07268 0.00014 0.00000 0.00347 0.00347 0.07615 D19 -3.09670 0.00005 0.00000 0.00037 0.00036 -3.09633 D20 1.11909 0.00004 0.00000 -0.00011 -0.00009 1.11899 D21 1.64492 -0.00001 0.00000 0.00133 0.00133 1.64625 D22 3.10266 -0.00006 0.00000 -0.00623 -0.00623 3.09643 D23 -1.11248 0.00000 0.00000 -0.00713 -0.00712 -1.11960 D24 -1.64659 0.00002 0.00000 0.00032 0.00032 -1.64627 D25 -1.38393 0.00009 0.00000 -0.00425 -0.00425 -1.38818 D26 2.31064 0.00001 0.00000 0.00259 0.00258 2.31322 D27 0.54977 0.00008 0.00000 0.01014 0.01007 0.55984 D28 0.96651 -0.00010 0.00000 -0.00732 -0.00732 0.95919 D29 3.11651 -0.00008 0.00000 -0.01105 -0.01106 3.10545 D30 -3.07879 -0.00009 0.00000 -0.01590 -0.01595 -3.09474 D31 1.12726 0.00007 0.00000 -0.00865 -0.00865 1.11861 D32 -0.95713 0.00004 0.00000 -0.00292 -0.00291 -0.96003 D33 -3.10806 0.00005 0.00000 0.00251 0.00250 -3.10557 D34 -3.09958 -0.00005 0.00000 -0.00434 -0.00434 -3.10392 D35 1.03266 -0.00005 0.00000 0.00108 0.00107 1.03373 D36 1.61006 -0.00015 0.00000 -0.01769 -0.01769 1.59236 D37 1.62756 -0.00012 0.00000 -0.01426 -0.01426 1.61330 D38 -0.30510 -0.00008 0.00000 -0.01358 -0.01357 -0.31867 D39 -2.86543 -0.00007 0.00000 -0.00667 -0.00665 -2.87208 D40 -1.19256 -0.00006 0.00000 -0.00096 -0.00097 -1.19353 D41 -1.17506 -0.00004 0.00000 0.00247 0.00246 -1.17260 D42 -3.10771 0.00000 0.00000 0.00315 0.00315 -3.10456 D43 0.61514 0.00002 0.00000 0.01006 0.01007 0.62521 D44 0.07064 0.00007 0.00000 0.00645 0.00646 0.07709 D45 0.49072 0.00016 0.00000 0.00723 0.00724 0.49796 D46 -1.73455 -0.00012 0.00000 -0.00635 -0.00635 -1.74090 D47 1.98846 -0.00003 0.00000 -0.00226 -0.00225 1.98621 D48 -1.61447 0.00017 0.00000 0.02179 0.02180 -1.59268 D49 -1.19439 0.00026 0.00000 0.02258 0.02258 -1.17181 D50 2.86353 -0.00002 0.00000 0.00899 0.00899 2.87252 D51 0.30335 0.00007 0.00000 0.01308 0.01309 0.31644 D52 1.18804 0.00009 0.00000 0.00505 0.00505 1.19309 D53 1.60812 0.00018 0.00000 0.00584 0.00584 1.61396 D54 -0.61715 -0.00010 0.00000 -0.00775 -0.00776 -0.62490 D55 3.10586 -0.00001 0.00000 -0.00366 -0.00366 3.10221 D56 0.86072 0.00022 0.00000 -0.00205 -0.00205 0.85867 D57 0.55122 0.00016 0.00000 0.00841 0.00848 0.55970 D58 -1.38225 0.00015 0.00000 -0.00477 -0.00477 -1.38703 D59 2.31139 0.00016 0.00000 0.00208 0.00208 2.31347 D60 -0.55693 -0.00017 0.00000 -0.00129 -0.00133 -0.55826 D61 1.38079 -0.00001 0.00000 0.00518 0.00519 1.38598 D62 -2.31317 -0.00008 0.00000 0.00096 0.00095 -2.31223 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.034374 0.001800 NO RMS Displacement 0.006004 0.001200 NO Predicted change in Energy=-4.944200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033304 0.647119 0.646088 2 1 0 0.063025 1.717976 0.546959 3 6 0 -1.190664 0.008228 0.490370 4 1 0 -2.094291 0.586523 0.572578 5 1 0 -1.294042 -1.006064 0.828491 6 6 0 1.220997 -0.058277 0.500716 7 1 0 1.264449 -1.077271 0.836905 8 1 0 2.154792 0.468988 0.589819 9 6 0 -0.006131 -1.110195 -1.634167 10 1 0 -0.036143 -2.181318 -1.538625 11 6 0 -1.194110 -0.404034 -1.485201 12 1 0 -2.128536 -0.929600 -1.577299 13 1 0 -1.236321 0.616399 -1.819047 14 6 0 1.217126 -0.470536 -1.477792 15 1 0 1.317552 0.546174 -1.810851 16 1 0 2.121909 -1.046876 -1.561980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389434 2.120891 0.000000 4 H 2.129726 2.436156 1.075976 0.000000 5 H 2.127942 3.056352 1.074152 1.800618 0.000000 6 C 1.389004 2.120876 2.412600 3.378175 2.707612 7 H 2.127357 3.056288 2.706653 3.757553 2.559496 8 H 2.129696 2.436657 3.378500 4.250743 3.758617 9 C 2.879109 3.572205 2.677246 3.479797 2.781051 10 H 3.574611 4.423120 3.200601 4.044019 2.926905 11 C 2.674670 3.195777 2.018131 2.454788 2.392823 12 H 3.478943 4.040430 2.456498 2.630926 2.547559 13 H 2.773045 2.915435 2.388590 2.541039 3.105669 14 C 2.676089 3.197054 3.146478 4.035700 3.451333 15 H 2.774172 2.916544 3.446179 4.162095 4.024425 16 H 3.479576 4.041168 4.037143 5.000067 4.169502 6 7 8 9 10 6 C 0.000000 7 H 1.073899 0.000000 8 H 1.076067 1.801299 0.000000 9 C 2.677704 2.778786 3.479874 0.000000 10 H 3.201033 2.924653 4.044081 1.075795 0.000000 11 C 3.145816 3.448178 4.035222 1.390017 2.121905 12 H 4.036920 4.166837 4.999935 2.130834 2.438525 13 H 3.445998 4.021995 4.162213 2.128067 3.057169 14 C 2.021005 2.393363 2.457018 1.389236 2.121594 15 H 2.391239 3.106284 2.543648 2.127654 3.057091 16 H 2.458390 2.547706 2.632330 2.130206 2.438174 11 12 13 14 15 11 C 0.000000 12 H 1.076037 0.000000 13 H 1.074484 1.801278 0.000000 14 C 2.412164 3.378476 2.705048 0.000000 15 H 2.705067 3.756059 2.554852 1.074575 0.000000 16 H 3.378627 4.252091 3.756365 1.076052 1.801870 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 -1.411713 -0.006260 0.277452 2 1 0 -1.801204 -0.007847 1.280317 3 6 0 -0.981637 1.202149 -0.256691 4 1 0 -1.309287 2.119596 0.200105 5 1 0 -0.830919 1.276972 -1.317582 6 6 0 -0.972083 -1.210432 -0.257365 7 1 0 -0.818200 -1.282492 -1.317735 8 1 0 -1.291411 -2.131109 0.199037 9 6 0 1.413368 0.005839 -0.277561 10 1 0 1.806187 0.007737 -1.279072 11 6 0 0.970182 1.210288 0.256327 12 1 0 1.291433 2.131664 -0.197235 13 1 0 0.813555 1.281127 1.316971 14 6 0 0.982364 -1.201846 0.256956 15 1 0 0.826051 -1.273694 1.317671 16 1 0 1.310908 -2.120383 -0.197178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904020 4.0352720 2.4721586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7694596279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619320782 A.U. after 13 cycles Convg = 0.9973D-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 0.000329995 -0.000033253 0.000050509 2 1 0.000038028 0.000023526 0.000060398 3 6 -0.000326191 -0.000122977 -0.000270552 4 1 -0.000036807 0.000052245 0.000015138 5 1 0.000153984 -0.000138927 -0.000033188 6 6 -0.000034893 0.000486643 0.000303315 7 1 -0.000056562 -0.000250445 0.000001645 8 1 -0.000021392 -0.000052095 -0.000020440 9 6 0.000020956 0.000470893 0.000278828 10 1 0.000024273 -0.000018194 -0.000065635 11 6 0.000021150 0.000170386 0.000187897 12 1 0.000025246 -0.000029738 0.000055136 13 1 0.000051104 -0.000234819 -0.000180542 14 6 -0.000147481 -0.000074476 -0.000482325 15 1 -0.000026621 -0.000291413 0.000021826 16 1 -0.000014789 0.000042645 0.000077991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486643 RMS 0.000181424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273431 RMS 0.000062280 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03627 0.00412 0.00751 0.01107 0.01160 Eigenvalues --- 0.01282 0.01417 0.01512 0.01607 0.01678 Eigenvalues --- 0.01790 0.01930 0.02049 0.02179 0.02391 Eigenvalues --- 0.02580 0.02953 0.03399 0.04449 0.05097 Eigenvalues --- 0.06305 0.06590 0.07609 0.08235 0.09190 Eigenvalues --- 0.10019 0.10813 0.11167 0.24458 0.25555 Eigenvalues --- 0.28460 0.29699 0.31613 0.34531 0.37428 Eigenvalues --- 0.38925 0.39713 0.40205 0.40254 0.40357 Eigenvalues --- 0.41750 0.46753 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A35 1 -0.38623 0.34872 0.24851 0.19016 -0.14863 A43 D16 A14 D13 D10 1 0.14339 -0.13583 -0.13306 -0.12430 -0.12309 RFO step: Lambda0=2.388259525D-06 Lambda=-4.51151729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135208 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00002 0.00000 0.00003 0.00003 2.03309 R2 2.62565 0.00019 0.00000 -0.00039 -0.00039 2.62526 R3 2.62484 -0.00016 0.00000 0.00036 0.00036 2.62520 R4 5.24030 0.00009 0.00000 0.00598 0.00598 5.24628 R5 5.24243 -0.00002 0.00000 0.00301 0.00301 5.24543 R6 2.03330 0.00006 0.00000 0.00011 0.00011 2.03341 R7 2.02985 0.00004 0.00000 0.00002 0.00002 2.02987 R8 3.81371 -0.00010 0.00000 0.00267 0.00267 3.81638 R9 4.51378 -0.00001 0.00000 0.00279 0.00280 4.51658 R10 4.63888 -0.00002 0.00000 0.00292 0.00292 4.64180 R11 5.25543 -0.00008 0.00000 -0.00475 -0.00475 5.25068 R12 4.52178 -0.00002 0.00000 -0.00276 -0.00276 4.51902 R13 2.02937 0.00017 0.00000 0.00051 0.00051 2.02988 R14 2.03347 -0.00005 0.00000 -0.00015 -0.00015 2.03332 R15 3.81915 0.00014 0.00000 -0.00193 -0.00193 3.81721 R16 4.51879 0.00001 0.00000 0.00368 0.00368 4.52247 R17 4.52280 0.00011 0.00000 -0.00044 -0.00043 4.52237 R18 2.03296 0.00001 0.00000 0.00013 0.00013 2.03309 R19 2.62675 -0.00014 0.00000 -0.00126 -0.00126 2.62549 R20 2.62528 -0.00027 0.00000 0.00013 0.00013 2.62541 R21 2.03341 -0.00001 0.00000 -0.00004 -0.00004 2.03337 R22 2.03048 -0.00014 0.00000 -0.00041 -0.00041 2.03007 R23 2.03065 -0.00024 0.00000 -0.00044 -0.00044 2.03021 R24 2.03344 -0.00004 0.00000 -0.00014 -0.00014 2.03330 A1 2.06201 0.00003 0.00000 0.00074 0.00074 2.06275 A2 2.06261 -0.00003 0.00000 -0.00003 -0.00003 2.06257 A3 1.51253 0.00006 0.00000 0.00310 0.00310 1.51563 A4 1.51259 0.00004 0.00000 0.00116 0.00116 1.51375 A5 2.10365 -0.00001 0.00000 -0.00035 -0.00035 2.10330 A6 1.86692 -0.00008 0.00000 -0.00093 -0.00093 1.86599 A7 1.86798 -0.00003 0.00000 -0.00125 -0.00125 1.86672 A8 0.95726 -0.00005 0.00000 -0.00097 -0.00097 0.95629 A9 2.07614 -0.00002 0.00000 0.00071 0.00071 2.07685 A10 2.07567 -0.00007 0.00000 -0.00093 -0.00093 2.07474 A11 1.77741 -0.00002 0.00000 0.00087 0.00087 1.77828 A12 1.98519 0.00007 0.00000 0.00122 0.00122 1.98641 A13 1.49169 0.00003 0.00000 0.00031 0.00031 1.49200 A14 2.14472 -0.00001 0.00000 -0.00345 -0.00345 2.14128 A15 1.27870 -0.00004 0.00000 0.00213 0.00213 1.28084 A16 2.07569 -0.00002 0.00000 -0.00086 -0.00086 2.07483 A17 2.07660 0.00004 0.00000 0.00041 0.00041 2.07701 A18 1.77666 -0.00001 0.00000 0.00024 0.00024 1.77690 A19 1.98658 0.00002 0.00000 -0.00009 -0.00009 1.98649 A20 2.14224 -0.00012 0.00000 0.00007 0.00007 2.14231 A21 1.75451 0.00000 0.00000 0.00010 0.00010 1.75460 A22 1.49186 0.00004 0.00000 0.00133 0.00133 1.49319 A23 1.51649 -0.00004 0.00000 0.00003 0.00003 1.51652 A24 1.86592 0.00009 0.00000 0.00011 0.00011 1.86603 A25 2.06287 -0.00001 0.00000 0.00020 0.00020 2.06307 A26 2.06350 -0.00008 0.00000 -0.00065 -0.00065 2.06285 A27 2.10199 0.00010 0.00000 0.00062 0.00062 2.10261 A28 1.77954 0.00001 0.00000 -0.00079 -0.00079 1.77875 A29 1.75691 -0.00005 0.00000 -0.00096 -0.00096 1.75596 A30 0.76072 0.00004 0.00000 0.00029 0.00029 0.76101 A31 2.22463 0.00003 0.00000 -0.00110 -0.00110 2.22353 A32 1.52117 -0.00003 0.00000 -0.00023 -0.00023 1.52094 A33 1.43319 0.00007 0.00000 0.00032 0.00032 1.43351 A34 1.49433 -0.00005 0.00000 -0.00147 -0.00146 1.49286 A35 2.13854 0.00010 0.00000 0.00085 0.00085 2.13938 A36 2.07701 0.00001 0.00000 0.00022 0.00022 2.07723 A37 2.07458 -0.00008 0.00000 -0.00034 -0.00034 2.07424 A38 1.98575 0.00004 0.00000 0.00092 0.00092 1.98667 A39 1.28318 -0.00003 0.00000 -0.00087 -0.00087 1.28231 A40 1.77808 -0.00002 0.00000 -0.00047 -0.00047 1.77761 A41 1.75609 0.00000 0.00000 -0.00177 -0.00177 1.75432 A42 1.58034 -0.00004 0.00000 -0.00151 -0.00151 1.57883 A43 2.13858 0.00004 0.00000 0.00361 0.00361 2.14219 A44 1.49398 -0.00001 0.00000 -0.00104 -0.00104 1.49294 A45 2.07493 0.00000 0.00000 -0.00070 -0.00070 2.07423 A46 2.07711 0.00002 0.00000 0.00012 0.00011 2.07722 A47 1.98661 -0.00002 0.00000 0.00003 0.00003 1.98664 A48 1.28352 0.00001 0.00000 -0.00182 -0.00183 1.28170 D1 -0.31710 0.00000 0.00000 0.00178 0.00178 -0.31532 D2 -2.86970 0.00000 0.00000 -0.00044 -0.00044 -2.87014 D3 1.58982 0.00000 0.00000 0.00298 0.00298 1.59280 D4 -3.10251 0.00001 0.00000 0.00068 0.00068 -3.10183 D5 0.62808 0.00001 0.00000 -0.00154 -0.00154 0.62654 D6 -1.19559 0.00002 0.00000 0.00188 0.00188 -1.19371 D7 -1.98227 -0.00002 0.00000 0.00067 0.00067 -1.98160 D8 1.74832 -0.00002 0.00000 -0.00155 -0.00155 1.74676 D9 -0.07535 -0.00001 0.00000 0.00187 0.00187 -0.07348 D10 2.87274 0.00005 0.00000 -0.00162 -0.00162 2.87112 D11 0.31627 -0.00003 0.00000 -0.00061 -0.00061 0.31566 D12 -1.58976 -0.00004 0.00000 -0.00106 -0.00106 -1.59082 D13 -0.62516 0.00005 0.00000 -0.00036 -0.00036 -0.62552 D14 3.10156 -0.00004 0.00000 0.00065 0.00065 3.10220 D15 1.19553 -0.00004 0.00000 0.00020 0.00020 1.19573 D16 -1.74453 0.00010 0.00000 0.00135 0.00135 -1.74319 D17 1.98218 0.00002 0.00000 0.00236 0.00236 1.98453 D18 0.07615 0.00001 0.00000 0.00191 0.00191 0.07806 D19 -3.09633 0.00001 0.00000 -0.00010 -0.00010 -3.09644 D20 1.11899 0.00002 0.00000 -0.00092 -0.00092 1.11807 D21 1.64625 0.00001 0.00000 0.00062 0.00062 1.64688 D22 3.09643 -0.00002 0.00000 -0.00361 -0.00361 3.09282 D23 -1.11960 0.00002 0.00000 -0.00257 -0.00257 -1.12217 D24 -1.64627 0.00004 0.00000 -0.00060 -0.00060 -1.64687 D25 -1.38818 0.00001 0.00000 0.00118 0.00118 -1.38700 D26 2.31322 0.00004 0.00000 -0.00081 -0.00081 2.31242 D27 0.55984 -0.00005 0.00000 -0.00016 -0.00016 0.55968 D28 0.95919 -0.00006 0.00000 -0.00214 -0.00214 0.95705 D29 3.10545 -0.00006 0.00000 -0.00254 -0.00254 3.10291 D30 -3.09474 0.00001 0.00000 -0.00170 -0.00170 -3.09643 D31 1.11861 0.00010 0.00000 -0.00104 -0.00104 1.11757 D32 -0.96003 0.00002 0.00000 -0.00190 -0.00190 -0.96194 D33 -3.10557 0.00001 0.00000 -0.00120 -0.00120 -3.10677 D34 -3.10392 -0.00002 0.00000 -0.00247 -0.00247 -3.10639 D35 1.03373 -0.00003 0.00000 -0.00177 -0.00177 1.03196 D36 1.59236 -0.00003 0.00000 0.00081 0.00081 1.59318 D37 1.61330 0.00001 0.00000 0.00130 0.00130 1.61460 D38 -0.31867 0.00001 0.00000 0.00241 0.00241 -0.31626 D39 -2.87208 0.00006 0.00000 0.00064 0.00065 -2.87144 D40 -1.19353 -0.00006 0.00000 0.00043 0.00043 -1.19310 D41 -1.17260 -0.00001 0.00000 0.00092 0.00092 -1.17168 D42 -3.10456 -0.00001 0.00000 0.00202 0.00202 -3.10254 D43 0.62521 0.00003 0.00000 0.00026 0.00026 0.62547 D44 0.07709 -0.00006 0.00000 0.00147 0.00147 0.07856 D45 0.49796 -0.00004 0.00000 0.00109 0.00109 0.49905 D46 -1.74090 -0.00006 0.00000 -0.00195 -0.00195 -1.74285 D47 1.98621 -0.00007 0.00000 -0.00095 -0.00095 1.98525 D48 -1.59268 -0.00003 0.00000 0.00160 0.00160 -1.59107 D49 -1.17181 -0.00001 0.00000 0.00122 0.00122 -1.17059 D50 2.87252 -0.00003 0.00000 -0.00182 -0.00182 2.87069 D51 0.31644 -0.00004 0.00000 -0.00082 -0.00082 0.31562 D52 1.19309 0.00001 0.00000 0.00215 0.00215 1.19524 D53 1.61396 0.00003 0.00000 0.00177 0.00177 1.61573 D54 -0.62490 0.00001 0.00000 -0.00127 -0.00127 -0.62617 D55 3.10221 0.00000 0.00000 -0.00027 -0.00027 3.10193 D56 0.85867 0.00004 0.00000 -0.00065 -0.00065 0.85802 D57 0.55970 0.00001 0.00000 -0.00015 -0.00015 0.55955 D58 -1.38703 -0.00001 0.00000 0.00055 0.00055 -1.38648 D59 2.31347 0.00004 0.00000 -0.00093 -0.00093 2.31255 D60 -0.55826 0.00003 0.00000 0.00144 0.00144 -0.55682 D61 1.38598 0.00000 0.00000 0.00165 0.00164 1.38762 D62 -2.31223 0.00003 0.00000 0.00074 0.00074 -2.31149 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005178 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-1.061634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033707 0.647462 0.646626 2 1 0 0.064750 1.718502 0.549699 3 6 0 -1.190535 0.009658 0.490447 4 1 0 -2.094200 0.588014 0.572568 5 1 0 -1.293201 -1.005374 0.826595 6 6 0 1.220810 -0.059107 0.500319 7 1 0 1.262512 -1.078569 0.836164 8 1 0 2.155318 0.466579 0.590277 9 6 0 -0.006178 -1.109623 -1.633684 10 1 0 -0.034876 -2.180786 -1.537391 11 6 0 -1.194449 -0.404987 -1.486067 12 1 0 -2.128316 -0.931858 -1.576099 13 1 0 -1.237386 0.614735 -1.821288 14 6 0 1.216755 -0.469115 -1.477612 15 1 0 1.316343 0.546677 -1.812957 16 1 0 2.121867 -1.044969 -1.560633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389228 2.121179 0.000000 4 H 2.130025 2.437128 1.076035 0.000000 5 H 2.127191 3.056175 1.074162 1.801392 0.000000 6 C 1.389194 2.121040 2.412345 3.378354 2.705943 7 H 2.127221 3.056191 2.705770 3.756926 2.556779 8 H 2.130054 2.437095 3.378383 4.251290 3.756964 9 C 2.879020 3.573582 2.677205 3.479850 2.778538 10 H 3.574020 4.423836 3.200893 4.044625 2.924621 11 C 2.676639 3.199865 2.019543 2.456334 2.391364 12 H 3.479813 4.043880 2.456929 2.632098 2.544751 13 H 2.776210 2.921548 2.390069 2.542713 3.104698 14 C 2.675581 3.197307 3.146033 4.035242 3.449177 15 H 2.775762 2.919213 3.446519 4.162240 4.023160 16 H 3.478035 4.040051 4.036233 4.999240 4.166908 6 7 8 9 10 6 C 0.000000 7 H 1.074166 0.000000 8 H 1.075985 1.801401 0.000000 9 C 2.676388 2.776813 3.478862 0.000000 10 H 3.198520 2.920935 4.041344 1.075865 0.000000 11 C 3.146242 3.447191 4.036307 1.389349 2.121487 12 H 4.036068 4.163922 4.999833 2.130349 2.437994 13 H 3.447701 4.022290 4.165097 2.127082 3.056397 14 C 2.019983 2.393133 2.456133 1.389307 2.121314 15 H 2.393187 3.108402 2.546729 2.127095 3.056270 16 H 2.455881 2.546420 2.629128 2.130280 2.437655 11 12 13 14 15 11 C 0.000000 12 H 1.076014 0.000000 13 H 1.074267 1.801617 0.000000 14 C 2.412072 3.378362 2.704746 0.000000 15 H 2.704921 3.756041 2.554649 1.074340 0.000000 16 H 3.378327 4.251716 3.755947 1.075978 1.801631 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 -1.412243 0.000650 0.277467 2 1 0 -1.803710 -0.000173 1.279583 3 6 0 -0.976010 1.207079 -0.255623 4 1 0 -1.298794 2.126285 0.201237 5 1 0 -0.822912 1.280323 -1.316292 6 6 0 -0.977560 -1.205264 -0.257960 7 1 0 -0.823616 -1.276455 -1.318652 8 1 0 -1.301695 -2.125001 0.196754 9 6 0 1.412765 -0.001515 -0.277586 10 1 0 1.804831 -0.003038 -1.279468 11 6 0 0.977784 1.205509 0.255495 12 1 0 1.302506 2.124572 -0.200229 13 1 0 0.823177 1.277939 1.316108 14 6 0 0.975433 -1.206560 0.257934 15 1 0 0.821307 -1.276708 1.318845 16 1 0 1.297893 -2.127140 -0.196248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912017 4.0350257 2.4722425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7784043247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321428 A.U. after 11 cycles Convg = 0.2811D-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 -0.000002796 0.000117286 0.000015241 2 1 -0.000004704 -0.000001580 -0.000002316 3 6 -0.000088972 -0.000072312 0.000074635 4 1 0.000017853 -0.000021809 0.000012864 5 1 0.000001453 -0.000066577 0.000034637 6 6 0.000039618 0.000156376 -0.000038468 7 1 -0.000002574 -0.000082777 -0.000064831 8 1 0.000004933 0.000008412 0.000042981 9 6 -0.000013917 -0.000015450 0.000132929 10 1 -0.000014360 0.000013202 -0.000006195 11 6 0.000032480 0.000133229 -0.000095585 12 1 0.000014933 0.000017176 0.000015878 13 1 -0.000045879 -0.000045756 -0.000103348 14 6 0.000015776 -0.000088645 -0.000064435 15 1 0.000042423 -0.000041199 0.000119167 16 1 0.000003732 -0.000009575 -0.000073153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156376 RMS 0.000060788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072603 RMS 0.000021194 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03384 0.00359 0.00455 0.01115 0.01145 Eigenvalues --- 0.01270 0.01425 0.01471 0.01640 0.01702 Eigenvalues --- 0.01851 0.01944 0.02003 0.02214 0.02391 Eigenvalues --- 0.02837 0.02979 0.03426 0.04488 0.05108 Eigenvalues --- 0.06313 0.06588 0.07614 0.08233 0.09185 Eigenvalues --- 0.10029 0.10813 0.11167 0.24443 0.25545 Eigenvalues --- 0.28404 0.29666 0.31603 0.34541 0.37422 Eigenvalues --- 0.38927 0.39709 0.40205 0.40257 0.40358 Eigenvalues --- 0.41750 0.46777 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 A35 1 -0.39156 0.36003 0.25325 0.18892 -0.14788 D16 A43 A14 D13 R16 1 -0.14536 0.12990 -0.12454 -0.12412 -0.12383 RFO step: Lambda0=1.206674105D-07 Lambda=-2.50301261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122820 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62526 0.00007 0.00000 -0.00067 -0.00068 2.62459 R3 2.62520 0.00003 0.00000 0.00071 0.00071 2.62590 R4 5.24628 0.00004 0.00000 0.00752 0.00752 5.25380 R5 5.24543 0.00002 0.00000 0.00434 0.00434 5.24977 R6 2.03341 -0.00002 0.00000 -0.00034 -0.00034 2.03307 R7 2.02987 0.00003 0.00000 -0.00012 -0.00012 2.02975 R8 3.81638 0.00001 0.00000 0.00350 0.00350 3.81988 R9 4.51658 0.00004 0.00000 0.00806 0.00806 4.52464 R10 4.64180 0.00000 0.00000 0.00390 0.00390 4.64570 R11 5.25068 0.00001 0.00000 -0.00437 -0.00437 5.24631 R12 4.51902 0.00004 0.00000 -0.00057 -0.00057 4.51845 R13 2.02988 0.00007 0.00000 0.00018 0.00018 2.03006 R14 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R15 3.81721 0.00002 0.00000 -0.00033 -0.00033 3.81689 R16 4.52247 -0.00005 0.00000 -0.00050 -0.00050 4.52197 R17 4.52237 -0.00002 0.00000 -0.00397 -0.00397 4.51840 R18 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03308 R19 2.62549 0.00001 0.00000 -0.00010 -0.00010 2.62539 R20 2.62541 0.00001 0.00000 0.00020 0.00020 2.62561 R21 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R22 2.03007 -0.00003 0.00000 0.00029 0.00029 2.03036 R23 2.03021 -0.00001 0.00000 -0.00015 -0.00015 2.03006 R24 2.03330 0.00001 0.00000 0.00005 0.00005 2.03336 A1 2.06275 0.00001 0.00000 0.00044 0.00043 2.06318 A2 2.06257 -0.00001 0.00000 -0.00009 -0.00009 2.06248 A3 1.51563 0.00001 0.00000 0.00218 0.00218 1.51781 A4 1.51375 0.00002 0.00000 0.00268 0.00268 1.51643 A5 2.10330 -0.00001 0.00000 0.00015 0.00015 2.10345 A6 1.86599 0.00000 0.00000 0.00006 0.00006 1.86605 A7 1.86672 -0.00001 0.00000 -0.00150 -0.00150 1.86523 A8 0.95629 0.00001 0.00000 -0.00036 -0.00036 0.95593 A9 2.07685 -0.00001 0.00000 -0.00011 -0.00011 2.07674 A10 2.07474 0.00001 0.00000 0.00071 0.00071 2.07544 A11 1.77828 -0.00002 0.00000 -0.00012 -0.00012 1.77816 A12 1.98641 0.00001 0.00000 0.00033 0.00033 1.98674 A13 1.49200 0.00000 0.00000 0.00104 0.00104 1.49304 A14 2.14128 -0.00001 0.00000 -0.00311 -0.00311 2.13817 A15 1.28084 0.00000 0.00000 0.00214 0.00214 1.28298 A16 2.07483 0.00001 0.00000 -0.00027 -0.00027 2.07456 A17 2.07701 0.00000 0.00000 -0.00008 -0.00009 2.07693 A18 1.77690 0.00001 0.00000 0.00130 0.00130 1.77820 A19 1.98649 0.00000 0.00000 -0.00027 -0.00027 1.98622 A20 2.14231 -0.00005 0.00000 -0.00228 -0.00228 2.14003 A21 1.75460 0.00002 0.00000 0.00192 0.00192 1.75652 A22 1.49319 0.00001 0.00000 0.00145 0.00145 1.49464 A23 1.51652 -0.00002 0.00000 -0.00180 -0.00180 1.51472 A24 1.86603 0.00003 0.00000 0.00103 0.00103 1.86706 A25 2.06307 -0.00001 0.00000 -0.00011 -0.00011 2.06295 A26 2.06285 0.00000 0.00000 -0.00027 -0.00027 2.06259 A27 2.10261 0.00001 0.00000 0.00049 0.00049 2.10310 A28 1.77875 0.00000 0.00000 -0.00137 -0.00137 1.77738 A29 1.75596 -0.00001 0.00000 -0.00155 -0.00155 1.75441 A30 0.76101 0.00000 0.00000 -0.00033 -0.00033 0.76068 A31 2.22353 -0.00001 0.00000 -0.00188 -0.00188 2.22165 A32 1.52094 -0.00001 0.00000 -0.00100 -0.00100 1.51993 A33 1.43351 0.00002 0.00000 0.00286 0.00286 1.43637 A34 1.49286 -0.00001 0.00000 -0.00171 -0.00171 1.49115 A35 2.13938 0.00003 0.00000 0.00293 0.00293 2.14231 A36 2.07723 -0.00001 0.00000 -0.00034 -0.00034 2.07689 A37 2.07424 0.00002 0.00000 0.00058 0.00058 2.07483 A38 1.98667 -0.00001 0.00000 -0.00010 -0.00010 1.98657 A39 1.28231 -0.00001 0.00000 -0.00230 -0.00230 1.28001 A40 1.77761 0.00000 0.00000 -0.00045 -0.00045 1.77716 A41 1.75432 0.00004 0.00000 0.00121 0.00121 1.75553 A42 1.57883 0.00000 0.00000 -0.00037 -0.00037 1.57846 A43 2.14219 -0.00002 0.00000 0.00043 0.00043 2.14263 A44 1.49294 0.00002 0.00000 0.00047 0.00047 1.49341 A45 2.07423 0.00001 0.00000 0.00063 0.00063 2.07485 A46 2.07722 0.00000 0.00000 -0.00030 -0.00030 2.07693 A47 1.98664 -0.00001 0.00000 -0.00069 -0.00069 1.98595 A48 1.28170 0.00003 0.00000 -0.00063 -0.00063 1.28107 D1 -0.31532 0.00001 0.00000 0.00181 0.00181 -0.31351 D2 -2.87014 0.00000 0.00000 0.00001 0.00001 -2.87013 D3 1.59280 -0.00001 0.00000 0.00238 0.00238 1.59518 D4 -3.10183 0.00001 0.00000 0.00027 0.00027 -3.10155 D5 0.62654 0.00000 0.00000 -0.00153 -0.00153 0.62501 D6 -1.19371 -0.00001 0.00000 0.00084 0.00084 -1.19286 D7 -1.98160 -0.00002 0.00000 -0.00157 -0.00157 -1.98317 D8 1.74676 -0.00003 0.00000 -0.00337 -0.00337 1.74339 D9 -0.07348 -0.00003 0.00000 -0.00100 -0.00100 -0.07448 D10 2.87112 0.00003 0.00000 -0.00103 -0.00103 2.87009 D11 0.31566 0.00001 0.00000 0.00019 0.00019 0.31585 D12 -1.59082 -0.00002 0.00000 -0.00297 -0.00297 -1.59379 D13 -0.62552 0.00003 0.00000 0.00061 0.00061 -0.62491 D14 3.10220 0.00002 0.00000 0.00183 0.00183 3.10403 D15 1.19573 -0.00002 0.00000 -0.00133 -0.00133 1.19440 D16 -1.74319 0.00003 0.00000 0.00068 0.00068 -1.74251 D17 1.98453 0.00002 0.00000 0.00190 0.00190 1.98643 D18 0.07806 -0.00001 0.00000 -0.00126 -0.00126 0.07680 D19 -3.09644 0.00000 0.00000 0.00191 0.00191 -3.09453 D20 1.11807 0.00000 0.00000 0.00147 0.00147 1.11954 D21 1.64688 -0.00001 0.00000 0.00015 0.00015 1.64703 D22 3.09282 0.00002 0.00000 -0.00034 -0.00034 3.09248 D23 -1.12217 0.00004 0.00000 0.00097 0.00097 -1.12120 D24 -1.64687 0.00002 0.00000 0.00045 0.00045 -1.64642 D25 -1.38700 0.00001 0.00000 0.00126 0.00127 -1.38574 D26 2.31242 0.00001 0.00000 -0.00030 -0.00030 2.31212 D27 0.55968 0.00000 0.00000 -0.00015 -0.00015 0.55953 D28 0.95705 0.00003 0.00000 0.00097 0.00097 0.95802 D29 3.10291 0.00001 0.00000 -0.00047 -0.00046 3.10244 D30 -3.09643 0.00002 0.00000 -0.00128 -0.00128 -3.09772 D31 1.11757 0.00002 0.00000 -0.00054 -0.00054 1.11703 D32 -0.96194 0.00003 0.00000 0.00142 0.00142 -0.96052 D33 -3.10677 0.00002 0.00000 0.00145 0.00145 -3.10532 D34 -3.10639 0.00002 0.00000 0.00033 0.00033 -3.10606 D35 1.03196 0.00000 0.00000 0.00037 0.00037 1.03233 D36 1.59318 -0.00001 0.00000 -0.00150 -0.00150 1.59168 D37 1.61460 -0.00001 0.00000 -0.00211 -0.00210 1.61249 D38 -0.31626 0.00001 0.00000 0.00144 0.00144 -0.31482 D39 -2.87144 0.00003 0.00000 0.00121 0.00121 -2.87023 D40 -1.19310 -0.00003 0.00000 -0.00179 -0.00179 -1.19489 D41 -1.17168 -0.00004 0.00000 -0.00240 -0.00240 -1.17408 D42 -3.10254 -0.00001 0.00000 0.00114 0.00114 -3.10139 D43 0.62547 0.00000 0.00000 0.00091 0.00091 0.62638 D44 0.07856 -0.00003 0.00000 -0.00092 -0.00092 0.07764 D45 0.49905 -0.00001 0.00000 -0.00023 -0.00023 0.49882 D46 -1.74285 0.00001 0.00000 -0.00078 -0.00078 -1.74363 D47 1.98525 0.00001 0.00000 0.00012 0.00012 1.98538 D48 -1.59107 -0.00003 0.00000 0.00072 0.00072 -1.59035 D49 -1.17059 0.00000 0.00000 0.00142 0.00142 -1.16917 D50 2.87069 0.00002 0.00000 0.00087 0.00087 2.87156 D51 0.31562 0.00001 0.00000 0.00177 0.00177 0.31739 D52 1.19524 -0.00001 0.00000 0.00105 0.00105 1.19629 D53 1.61573 0.00002 0.00000 0.00174 0.00174 1.61747 D54 -0.62617 0.00004 0.00000 0.00119 0.00119 -0.62498 D55 3.10193 0.00004 0.00000 0.00209 0.00209 3.10403 D56 0.85802 0.00000 0.00000 -0.00110 -0.00110 0.85693 D57 0.55955 0.00002 0.00000 -0.00021 -0.00021 0.55934 D58 -1.38648 -0.00001 0.00000 -0.00075 -0.00075 -1.38723 D59 2.31255 0.00001 0.00000 -0.00088 -0.00087 2.31167 D60 -0.55682 -0.00002 0.00000 -0.00090 -0.00090 -0.55772 D61 1.38762 -0.00003 0.00000 -0.00050 -0.00050 1.38712 D62 -2.31149 -0.00003 0.00000 -0.00126 -0.00126 -2.31275 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006950 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.191259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033236 0.647728 0.647396 2 1 0 0.064045 1.718993 0.553106 3 6 0 -1.190546 0.009809 0.491258 4 1 0 -2.094148 0.587800 0.574250 5 1 0 -1.292966 -1.006028 0.824836 6 6 0 1.220943 -0.058269 0.499681 7 1 0 1.262900 -1.078318 0.834017 8 1 0 2.155220 0.467565 0.591420 9 6 0 -0.006338 -1.109622 -1.633066 10 1 0 -0.035482 -2.180614 -1.535078 11 6 0 -1.194466 -0.404480 -1.487223 12 1 0 -2.128202 -0.931806 -1.575668 13 1 0 -1.237898 0.614552 -1.824966 14 6 0 1.217090 -0.469640 -1.477791 15 1 0 1.317803 0.545765 -1.813722 16 1 0 2.121727 -1.046197 -1.561486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.388871 2.121116 0.000000 4 H 2.129485 2.436769 1.075853 0.000000 5 H 2.127253 3.056314 1.074100 1.801381 0.000000 6 C 1.389567 2.121303 2.412464 3.378283 2.706236 7 H 2.127472 3.056324 2.705717 3.756754 2.556905 8 H 2.130354 2.437325 3.378420 4.251104 3.757120 9 C 2.879297 3.575663 2.677354 3.480293 2.776225 10 H 3.573155 4.424631 3.199713 4.043698 2.920636 11 C 2.677871 3.202488 2.021394 2.458397 2.391062 12 H 3.479764 4.045289 2.457239 2.632966 2.542744 13 H 2.780190 2.927468 2.394336 2.547570 3.106567 14 C 2.677021 3.200651 3.147020 4.036502 3.448214 15 H 2.778059 2.924081 3.448478 4.164804 4.023204 16 H 3.479990 4.043739 4.037333 5.000491 4.166086 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.076007 1.801345 0.000000 9 C 2.675850 2.774607 3.479683 0.000000 10 H 3.197374 2.917784 4.041538 1.075860 0.000000 11 C 3.146720 3.446862 4.037526 1.389296 2.121364 12 H 4.035705 4.162646 5.000222 2.130075 2.437345 13 H 3.450009 4.023679 4.168186 2.127520 3.056599 14 C 2.019810 2.391034 2.457656 1.389412 2.121239 15 H 2.392921 3.106636 2.547958 2.127509 3.056497 16 H 2.456791 2.545005 2.632033 2.130213 2.437448 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074422 1.801670 0.000000 14 C 2.412455 3.378485 2.706099 0.000000 15 H 2.705747 3.756972 2.556652 1.074263 0.000000 16 H 3.378528 4.251492 3.756939 1.076006 1.801183 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 -1.412971 -0.002803 0.277189 2 1 0 -1.806929 -0.004480 1.278310 3 6 0 -0.980044 1.204363 -0.255996 4 1 0 -1.306001 2.122597 0.200136 5 1 0 -0.824455 1.277773 -1.316228 6 6 0 -0.973939 -1.208093 -0.257062 7 1 0 -0.818150 -1.279123 -1.317594 8 1 0 -1.297204 -2.128497 0.196974 9 6 0 1.412303 0.002522 -0.277924 10 1 0 1.802818 0.002521 -1.280408 11 6 0 0.975329 1.208220 0.256387 12 1 0 1.296309 2.128024 -0.200440 13 1 0 0.823053 1.280716 1.317490 14 6 0 0.979229 -1.204231 0.257482 15 1 0 0.825950 -1.275934 1.318333 16 1 0 1.305168 -2.123457 -0.197026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905095 4.0329584 2.4712246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7483466536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321701 A.U. after 10 cycles Convg = 0.3437D-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 0.000198037 0.000048213 -0.000037892 2 1 -0.000035078 -0.000004599 -0.000042190 3 6 -0.000018167 0.000027837 0.000072633 4 1 -0.000117444 0.000015323 -0.000020125 5 1 0.000016438 -0.000058488 0.000078169 6 6 -0.000004671 -0.000131020 -0.000155667 7 1 0.000002000 0.000031652 0.000070227 8 1 -0.000006032 0.000009735 -0.000042465 9 6 -0.000285857 0.000142827 0.000015334 10 1 -0.000018319 0.000005312 -0.000013297 11 6 0.000186129 -0.000105790 -0.000316261 12 1 -0.000007623 0.000015475 -0.000014570 13 1 0.000026370 -0.000088011 0.000182673 14 6 0.000122852 0.000101460 0.000171138 15 1 -0.000050829 0.000013663 0.000016676 16 1 -0.000007807 -0.000023590 0.000035615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316261 RMS 0.000099645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198690 RMS 0.000035068 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00358 0.00830 0.01114 0.01201 Eigenvalues --- 0.01302 0.01442 0.01475 0.01643 0.01689 Eigenvalues --- 0.01808 0.01953 0.01990 0.02278 0.02477 Eigenvalues --- 0.02805 0.02991 0.03427 0.04491 0.05105 Eigenvalues --- 0.06315 0.06605 0.07618 0.08250 0.09196 Eigenvalues --- 0.10034 0.10812 0.11174 0.24439 0.25576 Eigenvalues --- 0.28390 0.29657 0.31609 0.34555 0.37423 Eigenvalues --- 0.38928 0.39711 0.40207 0.40257 0.40357 Eigenvalues --- 0.41771 0.46785 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.39106 0.37092 0.27091 0.16266 0.15397 A43 A14 D46 D16 D8 1 0.14998 -0.14411 -0.14268 -0.13350 -0.12670 RFO step: Lambda0=8.359188370D-07 Lambda=-2.25874794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090212 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000040 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 2.03305 R2 2.62459 0.00011 0.00000 0.00074 0.00074 2.62533 R3 2.62590 0.00001 0.00000 -0.00063 -0.00063 2.62527 R4 5.25380 -0.00003 0.00000 -0.00527 -0.00527 5.24853 R5 5.24977 -0.00008 0.00000 -0.00220 -0.00220 5.24757 R6 2.03307 0.00006 0.00000 0.00024 0.00024 2.03331 R7 2.02975 0.00002 0.00000 0.00019 0.00019 2.02994 R8 3.81988 0.00006 0.00000 -0.00159 -0.00159 3.81829 R9 4.52464 -0.00005 0.00000 -0.00395 -0.00395 4.52069 R10 4.64570 0.00006 0.00000 -0.00222 -0.00222 4.64348 R11 5.24631 -0.00002 0.00000 0.00085 0.00085 5.24715 R12 4.51845 0.00008 0.00000 0.00189 0.00189 4.52034 R13 2.03006 -0.00001 0.00000 -0.00012 -0.00012 2.02994 R14 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R15 3.81689 -0.00009 0.00000 0.00070 0.00070 3.81758 R16 4.52197 -0.00003 0.00000 -0.00088 -0.00088 4.52108 R17 4.51840 0.00001 0.00000 0.00143 0.00143 4.51983 R18 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R19 2.62539 -0.00020 0.00000 -0.00006 -0.00006 2.62533 R20 2.62561 0.00010 0.00000 -0.00023 -0.00023 2.62537 R21 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R22 2.03036 -0.00009 0.00000 -0.00034 -0.00034 2.03002 R23 2.03006 0.00000 0.00000 0.00008 0.00008 2.03014 R24 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 2.06318 -0.00002 0.00000 -0.00017 -0.00018 2.06301 A2 2.06248 0.00003 0.00000 0.00031 0.00031 2.06279 A3 1.51781 -0.00001 0.00000 -0.00181 -0.00181 1.51600 A4 1.51643 -0.00002 0.00000 -0.00079 -0.00079 1.51564 A5 2.10345 -0.00001 0.00000 -0.00031 -0.00031 2.10314 A6 1.86605 0.00000 0.00000 0.00005 0.00005 1.86610 A7 1.86523 -0.00001 0.00000 0.00109 0.00109 1.86631 A8 0.95593 -0.00001 0.00000 0.00045 0.00045 0.95638 A9 2.07674 0.00005 0.00000 0.00027 0.00027 2.07700 A10 2.07544 0.00001 0.00000 -0.00068 -0.00069 2.07476 A11 1.77816 -0.00003 0.00000 -0.00028 -0.00028 1.77788 A12 1.98674 -0.00004 0.00000 -0.00015 -0.00015 1.98659 A13 1.49304 0.00000 0.00000 -0.00028 -0.00028 1.49276 A14 2.13817 -0.00001 0.00000 0.00241 0.00241 2.14058 A15 1.28298 -0.00003 0.00000 -0.00101 -0.00101 1.28197 A16 2.07456 -0.00002 0.00000 0.00013 0.00013 2.07469 A17 2.07693 0.00001 0.00000 0.00016 0.00016 2.07708 A18 1.77820 -0.00002 0.00000 -0.00051 -0.00051 1.77770 A19 1.98622 0.00000 0.00000 0.00026 0.00026 1.98648 A20 2.14003 0.00006 0.00000 0.00066 0.00066 2.14069 A21 1.75652 -0.00003 0.00000 -0.00094 -0.00094 1.75558 A22 1.49464 -0.00002 0.00000 -0.00114 -0.00114 1.49351 A23 1.51472 -0.00002 0.00000 0.00049 0.00049 1.51521 A24 1.86706 -0.00001 0.00000 -0.00067 -0.00067 1.86639 A25 2.06295 -0.00002 0.00000 -0.00003 -0.00004 2.06292 A26 2.06259 0.00000 0.00000 0.00014 0.00014 2.06273 A27 2.10310 0.00003 0.00000 0.00003 0.00003 2.10313 A28 1.77738 0.00000 0.00000 0.00009 0.00009 1.77746 A29 1.75441 0.00001 0.00000 0.00080 0.00080 1.75521 A30 0.76068 -0.00001 0.00000 0.00010 0.00010 0.76079 A31 2.22165 0.00001 0.00000 0.00044 0.00044 2.22209 A32 1.51993 -0.00002 0.00000 -0.00002 -0.00002 1.51992 A33 1.43637 -0.00002 0.00000 -0.00099 -0.00099 1.43539 A34 1.49115 0.00001 0.00000 0.00156 0.00156 1.49271 A35 2.14231 -0.00004 0.00000 -0.00152 -0.00152 2.14079 A36 2.07689 0.00001 0.00000 0.00014 0.00014 2.07703 A37 2.07483 0.00001 0.00000 0.00019 0.00019 2.07501 A38 1.98657 0.00000 0.00000 -0.00008 -0.00008 1.98649 A39 1.28001 0.00006 0.00000 0.00173 0.00173 1.28174 A40 1.77716 0.00002 0.00000 0.00049 0.00049 1.77766 A41 1.75553 -0.00002 0.00000 -0.00032 -0.00032 1.75521 A42 1.57846 0.00003 0.00000 0.00091 0.00091 1.57937 A43 2.14263 0.00003 0.00000 -0.00114 -0.00114 2.14149 A44 1.49341 -0.00002 0.00000 -0.00039 -0.00039 1.49302 A45 2.07485 -0.00005 0.00000 -0.00045 -0.00045 2.07440 A46 2.07693 0.00000 0.00000 0.00023 0.00023 2.07715 A47 1.98595 0.00003 0.00000 0.00061 0.00061 1.98656 A48 1.28107 -0.00002 0.00000 0.00060 0.00060 1.28167 D1 -0.31351 0.00001 0.00000 -0.00136 -0.00136 -0.31486 D2 -2.87013 -0.00002 0.00000 -0.00027 -0.00027 -2.87040 D3 1.59518 -0.00001 0.00000 -0.00211 -0.00211 1.59307 D4 -3.10155 0.00002 0.00000 -0.00084 -0.00084 -3.10239 D5 0.62501 -0.00001 0.00000 0.00024 0.00024 0.62525 D6 -1.19286 0.00000 0.00000 -0.00159 -0.00159 -1.19446 D7 -1.98317 0.00004 0.00000 -0.00038 -0.00038 -1.98355 D8 1.74339 0.00001 0.00000 0.00070 0.00070 1.74409 D9 -0.07448 0.00002 0.00000 -0.00113 -0.00113 -0.07561 D10 2.87009 -0.00001 0.00000 0.00056 0.00056 2.87065 D11 0.31585 0.00000 0.00000 -0.00051 -0.00051 0.31534 D12 -1.59379 0.00004 0.00000 0.00091 0.00091 -1.59288 D13 -0.62491 -0.00003 0.00000 -0.00005 -0.00005 -0.62496 D14 3.10403 -0.00002 0.00000 -0.00112 -0.00112 3.10291 D15 1.19440 0.00002 0.00000 0.00029 0.00029 1.19469 D16 -1.74251 -0.00002 0.00000 -0.00086 -0.00086 -1.74337 D17 1.98643 -0.00001 0.00000 -0.00193 -0.00193 1.98450 D18 0.07680 0.00004 0.00000 -0.00052 -0.00052 0.07628 D19 -3.09453 0.00000 0.00000 -0.00048 -0.00048 -3.09501 D20 1.11954 -0.00003 0.00000 -0.00035 -0.00035 1.11919 D21 1.64703 0.00001 0.00000 -0.00077 -0.00077 1.64626 D22 3.09248 0.00002 0.00000 0.00137 0.00137 3.09384 D23 -1.12120 -0.00001 0.00000 0.00094 0.00094 -1.12027 D24 -1.64642 0.00002 0.00000 -0.00030 -0.00030 -1.64672 D25 -1.38574 -0.00001 0.00000 -0.00089 -0.00089 -1.38662 D26 2.31212 -0.00006 0.00000 0.00000 0.00000 2.31212 D27 0.55953 -0.00003 0.00000 -0.00090 -0.00090 0.55863 D28 0.95802 0.00000 0.00000 0.00114 0.00114 0.95916 D29 3.10244 0.00002 0.00000 0.00162 0.00162 3.10406 D30 -3.09772 0.00002 0.00000 0.00235 0.00235 -3.09537 D31 1.11703 0.00003 0.00000 0.00211 0.00211 1.11914 D32 -0.96052 0.00001 0.00000 0.00074 0.00074 -0.95978 D33 -3.10532 0.00001 0.00000 0.00043 0.00043 -3.10488 D34 -3.10606 0.00002 0.00000 0.00110 0.00110 -3.10496 D35 1.03233 0.00001 0.00000 0.00080 0.00080 1.03312 D36 1.59168 0.00002 0.00000 0.00059 0.00059 1.59226 D37 1.61249 0.00000 0.00000 0.00000 0.00000 1.61250 D38 -0.31482 0.00000 0.00000 -0.00050 -0.00050 -0.31533 D39 -2.87023 -0.00001 0.00000 -0.00094 -0.00094 -2.87117 D40 -1.19489 0.00001 0.00000 0.00013 0.00013 -1.19476 D41 -1.17408 -0.00001 0.00000 -0.00045 -0.00045 -1.17453 D42 -3.10139 -0.00001 0.00000 -0.00096 -0.00096 -3.10235 D43 0.62638 -0.00002 0.00000 -0.00139 -0.00139 0.62499 D44 0.07764 -0.00002 0.00000 -0.00127 -0.00127 0.07637 D45 0.49882 -0.00003 0.00000 -0.00128 -0.00128 0.49754 D46 -1.74363 -0.00006 0.00000 -0.00033 -0.00033 -1.74396 D47 1.98538 -0.00003 0.00000 -0.00124 -0.00124 1.98414 D48 -1.59035 0.00001 0.00000 -0.00152 -0.00152 -1.59187 D49 -1.16917 0.00000 0.00000 -0.00153 -0.00153 -1.17070 D50 2.87156 -0.00003 0.00000 -0.00057 -0.00057 2.87099 D51 0.31739 0.00000 0.00000 -0.00148 -0.00148 0.31590 D52 1.19629 0.00002 0.00000 -0.00109 -0.00109 1.19520 D53 1.61747 0.00001 0.00000 -0.00111 -0.00111 1.61636 D54 -0.62498 -0.00002 0.00000 -0.00015 -0.00015 -0.62513 D55 3.10403 0.00001 0.00000 -0.00106 -0.00106 3.10297 D56 0.85693 0.00004 0.00000 0.00079 0.00079 0.85772 D57 0.55934 0.00002 0.00000 -0.00080 -0.00080 0.55854 D58 -1.38723 0.00003 0.00000 0.00081 0.00081 -1.38641 D59 2.31167 0.00001 0.00000 0.00033 0.00034 2.31201 D60 -0.55772 0.00001 0.00000 -0.00014 -0.00014 -0.55786 D61 1.38712 0.00002 0.00000 -0.00019 -0.00019 1.38693 D62 -2.31275 -0.00001 0.00000 0.00058 0.00058 -2.31217 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-7.113817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033374 0.647844 0.646836 2 1 0 0.063569 1.718988 0.551025 3 6 0 -1.190388 0.008982 0.490910 4 1 0 -2.094590 0.586280 0.573829 5 1 0 -1.291765 -1.006606 0.825882 6 6 0 1.220967 -0.057889 0.500083 7 1 0 1.263194 -1.077544 0.835379 8 1 0 2.155187 0.468267 0.590463 9 6 0 -0.006580 -1.109505 -1.633310 10 1 0 -0.036274 -2.180587 -1.536521 11 6 0 -1.194399 -0.404000 -1.486984 12 1 0 -2.128439 -0.930584 -1.576698 13 1 0 -1.237205 0.615542 -1.822688 14 6 0 1.217015 -0.470226 -1.477563 15 1 0 1.317756 0.545369 -1.813042 16 1 0 2.121497 -1.047093 -1.560637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389263 2.121355 0.000000 4 H 2.130106 2.437458 1.075979 0.000000 5 H 2.127265 3.056362 1.074199 1.801484 0.000000 6 C 1.389235 2.121193 2.412300 3.378360 2.705556 7 H 2.127198 3.056231 2.705413 3.756518 2.555961 8 H 2.130145 2.437360 3.378420 4.251448 3.756614 9 C 2.879052 3.574439 2.676700 3.479502 2.776673 10 H 3.573783 4.424308 3.199479 4.042993 2.921547 11 C 2.677124 3.200476 2.020553 2.457224 2.392063 12 H 3.479795 4.043802 2.457178 2.631879 2.545229 13 H 2.777402 2.923032 2.392246 2.545439 3.106326 14 C 2.676595 3.199729 3.146445 4.036229 3.447831 15 H 2.776894 2.922187 3.447708 4.164485 4.022704 16 H 3.479369 4.042943 4.036424 4.999924 4.165029 6 7 8 9 10 6 C 0.000000 7 H 1.074198 0.000000 8 H 1.075999 1.801434 0.000000 9 C 2.676590 2.776288 3.479622 0.000000 10 H 3.199103 2.920827 4.042646 1.075856 0.000000 11 C 3.146780 3.447723 4.036875 1.389266 2.121312 12 H 4.036476 4.164479 5.000282 2.130141 2.437473 13 H 3.448389 4.022916 4.165730 2.127460 3.056544 14 C 2.020178 2.391792 2.457166 1.389288 2.121212 15 H 2.392454 3.106599 2.546384 2.127152 3.056255 16 H 2.456836 2.545291 2.631479 2.130232 2.437491 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074242 1.801476 0.000000 14 C 2.412342 3.378435 2.705772 0.000000 15 H 2.705279 3.756402 2.555942 1.074304 0.000000 16 H 3.378484 4.251562 3.756847 1.075993 1.801566 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 1.412571 0.002207 -0.277549 2 1 0 1.805120 0.002622 -1.279221 3 6 0 0.975034 1.207722 0.256630 4 1 0 1.297285 2.127734 -0.198850 5 1 0 0.820539 1.279476 1.317236 6 6 0 0.978881 -1.204575 0.256834 7 1 0 0.824378 -1.276482 1.317428 8 1 0 1.304411 -2.123707 -0.198138 9 6 0 -1.412431 -0.002356 0.277685 10 1 0 -1.804072 -0.003273 1.279724 11 6 0 -0.979228 1.204645 -0.256678 12 1 0 -1.304351 2.123584 0.198970 13 1 0 -0.825146 1.277129 -1.317339 14 6 0 -0.974871 -1.207693 -0.256941 15 1 0 -0.820833 -1.278809 -1.317763 16 1 0 -1.297065 -2.127972 0.198075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908442 4.0338168 2.4717029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7620581943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322410 A.U. after 13 cycles Convg = 0.4914D-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 -0.000082763 0.000024593 0.000009548 2 1 -0.000016913 -0.000000174 -0.000025890 3 6 0.000026903 0.000051648 0.000042475 4 1 -0.000013744 -0.000003067 0.000007918 5 1 -0.000006620 -0.000024104 0.000008714 6 6 0.000056746 -0.000036290 -0.000047248 7 1 0.000008873 -0.000026761 0.000027236 8 1 -0.000003233 -0.000000613 -0.000007259 9 6 -0.000036978 0.000004274 -0.000006783 10 1 -0.000019995 0.000003909 -0.000001664 11 6 0.000027663 -0.000038170 -0.000010798 12 1 0.000001764 0.000003790 -0.000000881 13 1 0.000023885 -0.000008298 -0.000006679 14 6 0.000014915 0.000085164 -0.000014079 15 1 0.000024896 -0.000034808 0.000031618 16 1 -0.000005399 -0.000001095 -0.000006228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085164 RMS 0.000028319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065804 RMS 0.000010989 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00320 0.00680 0.01149 0.01312 Eigenvalues --- 0.01355 0.01451 0.01523 0.01650 0.01691 Eigenvalues --- 0.01880 0.01934 0.01995 0.02306 0.02561 Eigenvalues --- 0.02827 0.03126 0.03502 0.04501 0.05105 Eigenvalues --- 0.06317 0.06640 0.07619 0.08252 0.09198 Eigenvalues --- 0.10052 0.10818 0.11189 0.24690 0.25576 Eigenvalues --- 0.28405 0.29660 0.31636 0.34573 0.37433 Eigenvalues --- 0.38928 0.39719 0.40214 0.40257 0.40357 Eigenvalues --- 0.41848 0.46800 Eigenvectors required to have negative eigenvalues: R8 R15 R10 A20 D8 1 0.38582 -0.38084 0.28121 0.15897 -0.15425 R9 A14 D16 R16 D46 1 0.15167 -0.14489 -0.13626 -0.13324 -0.13235 RFO step: Lambda0=4.285040344D-08 Lambda=-3.38911919D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053169 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62533 -0.00002 0.00000 -0.00031 -0.00031 2.62502 R3 2.62527 0.00007 0.00000 0.00027 0.00027 2.62554 R4 5.24853 -0.00002 0.00000 -0.00231 -0.00231 5.24622 R5 5.24757 0.00001 0.00000 -0.00016 -0.00016 5.24741 R6 2.03331 0.00000 0.00000 -0.00002 -0.00002 2.03328 R7 2.02994 0.00002 0.00000 0.00002 0.00002 2.02996 R8 3.81829 0.00001 0.00000 -0.00035 -0.00035 3.81794 R9 4.52069 0.00001 0.00000 0.00009 0.00009 4.52078 R10 4.64348 0.00001 0.00000 -0.00040 -0.00040 4.64308 R11 5.24715 0.00001 0.00000 0.00019 0.00019 5.24734 R12 4.52034 0.00001 0.00000 0.00032 0.00032 4.52066 R13 2.02994 0.00002 0.00000 0.00014 0.00014 2.03008 R14 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R15 3.81758 -0.00002 0.00000 0.00028 0.00028 3.81786 R16 4.52108 -0.00002 0.00000 -0.00127 -0.00127 4.51982 R17 4.51983 0.00002 0.00000 0.00144 0.00144 4.52127 R18 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R19 2.62533 -0.00004 0.00000 -0.00004 -0.00004 2.62530 R20 2.62537 0.00003 0.00000 0.00005 0.00005 2.62543 R21 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R22 2.03002 0.00000 0.00000 0.00010 0.00010 2.03013 R23 2.03014 -0.00003 0.00000 -0.00024 -0.00024 2.02990 R24 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 A1 2.06301 -0.00001 0.00000 -0.00012 -0.00012 2.06289 A2 2.06279 0.00000 0.00000 0.00003 0.00003 2.06281 A3 1.51600 -0.00001 0.00000 -0.00125 -0.00125 1.51475 A4 1.51564 0.00000 0.00000 -0.00065 -0.00065 1.51499 A5 2.10314 0.00000 0.00000 -0.00008 -0.00008 2.10306 A6 1.86610 0.00001 0.00000 0.00074 0.00074 1.86684 A7 1.86631 -0.00001 0.00000 0.00001 0.00001 1.86632 A8 0.95638 0.00000 0.00000 0.00028 0.00028 0.95666 A9 2.07700 0.00001 0.00000 0.00007 0.00007 2.07707 A10 2.07476 0.00001 0.00000 0.00005 0.00005 2.07481 A11 1.77788 0.00000 0.00000 -0.00052 -0.00052 1.77736 A12 1.98659 -0.00001 0.00000 0.00001 0.00001 1.98660 A13 1.49276 0.00001 0.00000 0.00038 0.00038 1.49315 A14 2.14058 -0.00001 0.00000 0.00046 0.00046 2.14104 A15 1.28197 0.00000 0.00000 -0.00001 -0.00001 1.28196 A16 2.07469 0.00000 0.00000 -0.00002 -0.00002 2.07466 A17 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07705 A18 1.77770 -0.00001 0.00000 0.00000 0.00000 1.77769 A19 1.98648 0.00000 0.00000 -0.00001 -0.00001 1.98647 A20 2.14069 0.00001 0.00000 0.00069 0.00069 2.14138 A21 1.75558 -0.00001 0.00000 -0.00052 -0.00052 1.75506 A22 1.49351 -0.00001 0.00000 -0.00102 -0.00102 1.49249 A23 1.51521 -0.00001 0.00000 0.00009 0.00009 1.51530 A24 1.86639 0.00000 0.00000 -0.00002 -0.00002 1.86637 A25 2.06292 -0.00001 0.00000 -0.00003 -0.00003 2.06289 A26 2.06273 0.00001 0.00000 0.00010 0.00010 2.06282 A27 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A28 1.77746 0.00001 0.00000 0.00025 0.00024 1.77771 A29 1.75521 0.00000 0.00000 0.00015 0.00015 1.75536 A30 0.76079 0.00000 0.00000 0.00001 0.00001 0.76080 A31 2.22209 0.00001 0.00000 0.00030 0.00030 2.22239 A32 1.51992 0.00000 0.00000 -0.00021 -0.00021 1.51971 A33 1.43539 0.00000 0.00000 0.00059 0.00059 1.43597 A34 1.49271 0.00000 0.00000 0.00053 0.00053 1.49325 A35 2.14079 0.00000 0.00000 0.00024 0.00024 2.14103 A36 2.07703 0.00000 0.00000 0.00015 0.00015 2.07718 A37 2.07501 -0.00001 0.00000 -0.00065 -0.00065 2.07436 A38 1.98649 0.00000 0.00000 0.00016 0.00016 1.98665 A39 1.28174 0.00000 0.00000 0.00030 0.00030 1.28203 A40 1.77766 0.00000 0.00000 -0.00009 -0.00009 1.77756 A41 1.75521 0.00000 0.00000 0.00011 0.00011 1.75532 A42 1.57937 0.00000 0.00000 0.00025 0.00025 1.57962 A43 2.14149 0.00001 0.00000 -0.00106 -0.00106 2.14043 A44 1.49302 0.00000 0.00000 -0.00011 -0.00011 1.49291 A45 2.07440 0.00000 0.00000 0.00078 0.00078 2.07518 A46 2.07715 0.00000 0.00000 -0.00017 -0.00017 2.07698 A47 1.98656 0.00000 0.00000 -0.00017 -0.00017 1.98639 A48 1.28167 0.00000 0.00000 0.00029 0.00029 1.28196 D1 -0.31486 0.00000 0.00000 -0.00091 -0.00091 -0.31578 D2 -2.87040 -0.00001 0.00000 -0.00114 -0.00114 -2.87155 D3 1.59307 0.00000 0.00000 -0.00128 -0.00128 1.59179 D4 -3.10239 0.00000 0.00000 -0.00039 -0.00039 -3.10278 D5 0.62525 0.00000 0.00000 -0.00062 -0.00062 0.62463 D6 -1.19446 0.00001 0.00000 -0.00075 -0.00075 -1.19521 D7 -1.98355 0.00000 0.00000 -0.00052 -0.00052 -1.98406 D8 1.74409 -0.00001 0.00000 -0.00075 -0.00075 1.74335 D9 -0.07561 0.00000 0.00000 -0.00088 -0.00088 -0.07649 D10 2.87065 0.00001 0.00000 0.00022 0.00022 2.87087 D11 0.31534 0.00001 0.00000 0.00034 0.00034 0.31568 D12 -1.59288 0.00002 0.00000 0.00099 0.00099 -1.59189 D13 -0.62496 0.00000 0.00000 -0.00034 -0.00034 -0.62530 D14 3.10291 0.00000 0.00000 -0.00021 -0.00021 3.10270 D15 1.19469 0.00001 0.00000 0.00044 0.00044 1.19513 D16 -1.74337 -0.00001 0.00000 -0.00126 -0.00126 -1.74463 D17 1.98450 -0.00001 0.00000 -0.00114 -0.00114 1.98337 D18 0.07628 0.00001 0.00000 -0.00049 -0.00049 0.07579 D19 -3.09501 0.00001 0.00000 0.00045 0.00045 -3.09456 D20 1.11919 0.00001 0.00000 0.00082 0.00082 1.12001 D21 1.64626 0.00000 0.00000 0.00037 0.00037 1.64663 D22 3.09384 0.00001 0.00000 0.00178 0.00178 3.09562 D23 -1.12027 0.00001 0.00000 0.00152 0.00152 -1.11874 D24 -1.64672 0.00001 0.00000 0.00069 0.00069 -1.64603 D25 -1.38662 0.00000 0.00000 0.00016 0.00016 -1.38646 D26 2.31212 -0.00001 0.00000 -0.00008 -0.00008 2.31204 D27 0.55863 -0.00001 0.00000 -0.00085 -0.00085 0.55778 D28 0.95916 0.00000 0.00000 0.00072 0.00072 0.95988 D29 3.10406 0.00000 0.00000 0.00103 0.00103 3.10509 D30 -3.09537 0.00001 0.00000 0.00085 0.00085 -3.09452 D31 1.11914 0.00000 0.00000 0.00072 0.00072 1.11986 D32 -0.95978 0.00000 0.00000 0.00049 0.00049 -0.95929 D33 -3.10488 0.00000 0.00000 0.00067 0.00067 -3.10422 D34 -3.10496 0.00000 0.00000 0.00071 0.00071 -3.10424 D35 1.03312 0.00000 0.00000 0.00089 0.00089 1.03402 D36 1.59226 0.00001 0.00000 0.00003 0.00003 1.59229 D37 1.61250 0.00001 0.00000 -0.00029 -0.00029 1.61221 D38 -0.31533 0.00000 0.00000 -0.00038 -0.00038 -0.31570 D39 -2.87117 0.00001 0.00000 0.00020 0.00020 -2.87097 D40 -1.19476 0.00000 0.00000 -0.00019 -0.00019 -1.19496 D41 -1.17453 0.00000 0.00000 -0.00051 -0.00051 -1.17504 D42 -3.10235 0.00000 0.00000 -0.00060 -0.00060 -3.10295 D43 0.62499 0.00001 0.00000 -0.00003 -0.00003 0.62496 D44 0.07637 0.00001 0.00000 -0.00064 -0.00064 0.07573 D45 0.49754 0.00001 0.00000 -0.00065 -0.00065 0.49689 D46 -1.74396 0.00000 0.00000 0.00011 0.00011 -1.74384 D47 1.98414 0.00000 0.00000 -0.00063 -0.00063 1.98351 D48 -1.59187 0.00001 0.00000 -0.00077 -0.00077 -1.59264 D49 -1.17070 0.00001 0.00000 -0.00079 -0.00079 -1.17149 D50 2.87099 0.00000 0.00000 -0.00002 -0.00002 2.87097 D51 0.31590 0.00000 0.00000 -0.00077 -0.00077 0.31513 D52 1.19520 0.00001 0.00000 -0.00058 -0.00058 1.19462 D53 1.61636 0.00001 0.00000 -0.00059 -0.00059 1.61577 D54 -0.62513 0.00000 0.00000 0.00018 0.00018 -0.62496 D55 3.10297 0.00000 0.00000 -0.00057 -0.00057 3.10239 D56 0.85772 0.00000 0.00000 0.00018 0.00018 0.85790 D57 0.55854 0.00000 0.00000 -0.00077 -0.00077 0.55777 D58 -1.38641 -0.00001 0.00000 -0.00034 -0.00034 -1.38676 D59 2.31201 0.00000 0.00000 0.00019 0.00019 2.31220 D60 -0.55786 -0.00002 0.00000 -0.00083 -0.00083 -0.55869 D61 1.38693 -0.00001 0.00000 -0.00065 -0.00065 1.38629 D62 -2.31217 -0.00001 0.00000 0.00004 0.00004 -2.31213 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002517 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.480000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032994 0.647850 0.646601 2 1 0 0.062789 1.718909 0.549693 3 6 0 -1.190441 0.008579 0.491226 4 1 0 -2.094857 0.585494 0.574318 5 1 0 -1.291320 -1.007059 0.826227 6 6 0 1.220859 -0.057740 0.500011 7 1 0 1.263468 -1.077175 0.836169 8 1 0 2.154938 0.468756 0.589755 9 6 0 -0.006717 -1.109401 -1.633404 10 1 0 -0.036705 -2.180513 -1.537133 11 6 0 -1.194328 -0.403679 -1.486628 12 1 0 -2.128582 -0.929776 -1.576836 13 1 0 -1.236297 0.615994 -1.822217 14 6 0 1.217082 -0.470436 -1.477710 15 1 0 1.318732 0.545175 -1.812465 16 1 0 2.121303 -1.047738 -1.560643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389101 2.121139 0.000000 4 H 2.129991 2.437349 1.075966 0.000000 5 H 2.127157 3.056302 1.074208 1.801487 0.000000 6 C 1.389377 2.121338 2.412228 3.378350 2.705304 7 H 2.127372 3.056434 2.705460 3.756512 2.555770 8 H 2.130246 2.437535 3.378317 4.251425 3.756414 9 C 2.878877 3.573525 2.676777 3.479516 2.776773 10 H 3.573959 4.423825 3.199605 4.042896 2.921733 11 C 2.676322 3.198801 2.020366 2.457013 2.392232 12 H 3.479222 4.042247 2.457132 2.631471 2.545916 13 H 2.776181 2.920617 2.392295 2.545866 3.106700 14 C 2.676813 3.199373 3.146797 4.036675 3.447923 15 H 2.776809 2.921444 3.448314 4.165446 4.022996 16 H 3.479652 4.042936 4.036536 5.000151 4.164709 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.075990 1.801483 0.000000 9 C 2.676639 2.777265 3.479334 0.000000 10 H 3.199623 2.922390 4.042966 1.075848 0.000000 11 C 3.146354 3.448151 4.036098 1.389247 2.121269 12 H 4.036397 4.165372 4.999855 2.130206 2.437595 13 H 3.447358 4.022768 4.164104 2.127088 3.056263 14 C 2.020326 2.392555 2.456841 1.389316 2.121291 15 H 2.391784 3.106498 2.544747 2.127557 3.056532 16 H 2.457070 2.545870 2.631558 2.130156 2.437361 11 12 13 14 15 11 C 0.000000 12 H 1.075986 0.000000 13 H 1.074297 1.801607 0.000000 14 C 2.412350 3.378504 2.705196 0.000000 15 H 2.705912 3.756990 2.556028 1.074178 0.000000 16 H 3.378417 4.251553 3.756315 1.075998 1.801362 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 1.412327 0.002915 0.277766 2 1 0 1.803777 0.003700 1.279870 3 6 0 0.979771 -1.203981 -0.256928 4 1 0 1.305495 -2.122909 0.198242 5 1 0 0.825638 -1.275934 -1.317583 6 6 0 0.974265 1.208240 -0.256707 7 1 0 0.820438 1.279830 -1.317498 8 1 0 1.295815 2.128506 0.198783 9 6 0 -1.412458 -0.003169 -0.277649 10 1 0 -1.804502 -0.004150 -1.279522 11 6 0 -0.974168 -1.208243 0.256866 12 1 0 -1.295956 -2.128698 -0.198065 13 1 0 -0.819723 -1.279196 1.317633 14 6 0 -0.979750 1.204101 0.256638 15 1 0 -0.825403 1.276826 1.317180 16 1 0 -1.305505 2.122845 -0.198954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908095 4.0341121 2.4718779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7654920327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322360 A.U. after 13 cycles Convg = 0.7465D-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 0.000180277 0.000001549 0.000025559 2 1 0.000000399 0.000002460 0.000007485 3 6 -0.000079458 -0.000010087 -0.000009538 4 1 -0.000022229 0.000001110 -0.000002272 5 1 -0.000007193 -0.000019291 0.000010054 6 6 -0.000034151 0.000025888 0.000009865 7 1 -0.000003992 0.000015510 -0.000024916 8 1 0.000000860 0.000004279 0.000012749 9 6 0.000003082 0.000009705 -0.000019465 10 1 0.000005450 0.000001083 0.000005813 11 6 0.000029385 0.000037576 -0.000087973 12 1 -0.000001143 0.000001103 0.000003172 13 1 -0.000037910 -0.000034833 0.000027763 14 6 0.000004652 -0.000064093 0.000100797 15 1 -0.000036345 0.000030429 -0.000050882 16 1 -0.000001685 -0.000002390 -0.000008210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180277 RMS 0.000040036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091904 RMS 0.000013445 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03717 -0.00097 0.00701 0.01171 0.01275 Eigenvalues --- 0.01359 0.01443 0.01618 0.01641 0.01693 Eigenvalues --- 0.01866 0.01922 0.02009 0.02332 0.02566 Eigenvalues --- 0.02850 0.03188 0.03855 0.04512 0.05114 Eigenvalues --- 0.06319 0.06658 0.07621 0.08250 0.09205 Eigenvalues --- 0.10061 0.10819 0.11203 0.24884 0.25588 Eigenvalues --- 0.28411 0.29653 0.31647 0.34585 0.37437 Eigenvalues --- 0.38928 0.39722 0.40216 0.40256 0.40356 Eigenvalues --- 0.41879 0.46807 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.38619 0.38311 0.28017 0.16343 0.15368 D8 D16 R16 A14 D46 1 -0.14795 -0.14142 -0.14111 -0.14059 -0.12807 RFO step: Lambda0=5.253499545D-10 Lambda=-9.66980991D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.05990872 RMS(Int)= 0.00299080 Iteration 2 RMS(Cart)= 0.00235006 RMS(Int)= 0.00129317 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00129317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00065 0.00065 2.03370 R2 2.62502 0.00009 0.00000 0.02471 0.02645 2.65147 R3 2.62554 -0.00005 0.00000 -0.02336 -0.02167 2.60387 R4 5.24622 0.00003 0.00000 -0.15936 -0.16248 5.08374 R5 5.24741 -0.00002 0.00000 0.06297 0.06152 5.30893 R6 2.03328 0.00001 0.00000 0.00099 0.00218 2.03546 R7 2.02996 0.00001 0.00000 0.00451 0.00475 2.03471 R8 3.81794 0.00001 0.00000 0.03028 0.02860 3.84654 R9 4.52078 -0.00002 0.00000 -0.00840 -0.00701 4.51377 R10 4.64308 0.00001 0.00000 0.02931 0.03034 4.67342 R11 5.24734 0.00000 0.00000 -0.11471 -0.11679 5.13055 R12 4.52066 0.00001 0.00000 0.03589 0.03658 4.55724 R13 2.03008 -0.00001 0.00000 -0.00547 -0.00515 2.02494 R14 2.03333 0.00000 0.00000 -0.00013 -0.00013 2.03320 R15 3.81786 0.00000 0.00000 0.03452 0.03415 3.85201 R16 4.51982 0.00002 0.00000 -0.02195 -0.02039 4.49943 R17 4.52127 -0.00002 0.00000 -0.00549 -0.00455 4.51673 R18 2.03306 0.00000 0.00000 -0.00096 -0.00096 2.03210 R19 2.62530 0.00000 0.00000 0.00641 0.00794 2.63323 R20 2.62543 -0.00001 0.00000 -0.01142 -0.01125 2.61418 R21 2.03332 0.00000 0.00000 0.00013 0.00013 2.03345 R22 2.03013 -0.00003 0.00000 -0.01056 -0.01032 2.01981 R23 2.02990 0.00003 0.00000 0.00648 0.00599 2.03589 R24 2.03334 0.00000 0.00000 -0.00151 -0.00151 2.03183 A1 2.06289 -0.00001 0.00000 -0.01655 -0.01578 2.04711 A2 2.06281 0.00001 0.00000 0.00594 0.00589 2.06871 A3 1.51475 0.00001 0.00000 -0.08561 -0.08542 1.42933 A4 1.51499 0.00000 0.00000 0.01716 0.01746 1.53244 A5 2.10306 0.00000 0.00000 0.00551 0.00423 2.10729 A6 1.86684 -0.00002 0.00000 0.00396 0.00170 1.86854 A7 1.86632 0.00000 0.00000 0.02106 0.01888 1.88520 A8 0.95666 0.00000 0.00000 0.00261 0.00416 0.96082 A9 2.07707 0.00001 0.00000 0.01474 0.01594 2.09302 A10 2.07481 0.00000 0.00000 0.00551 0.00549 2.08030 A11 1.77736 -0.00001 0.00000 -0.03493 -0.03772 1.73964 A12 1.98660 0.00000 0.00000 -0.00273 -0.00404 1.98257 A13 1.49315 0.00000 0.00000 0.04039 0.04201 1.53516 A14 2.14104 -0.00001 0.00000 0.01043 0.00844 2.14948 A15 1.28196 0.00000 0.00000 0.04400 0.04252 1.32448 A16 2.07466 0.00000 0.00000 -0.00150 -0.00009 2.07458 A17 2.07705 0.00000 0.00000 -0.00267 -0.00232 2.07473 A18 1.77769 0.00000 0.00000 0.01015 0.00757 1.78526 A19 1.98647 0.00000 0.00000 0.01198 0.01081 1.99728 A20 2.14138 0.00000 0.00000 -0.01958 -0.02139 2.11999 A21 1.75506 0.00001 0.00000 -0.00506 -0.00427 1.75079 A22 1.49249 0.00001 0.00000 -0.04038 -0.03900 1.45348 A23 1.51530 0.00000 0.00000 -0.02087 -0.02013 1.49518 A24 1.86637 0.00000 0.00000 -0.01402 -0.01651 1.84987 A25 2.06289 0.00000 0.00000 -0.00289 -0.00251 2.06038 A26 2.06282 0.00000 0.00000 0.01076 0.01131 2.07413 A27 2.10313 0.00000 0.00000 -0.00012 -0.00175 2.10138 A28 1.77771 0.00000 0.00000 -0.02423 -0.02615 1.75156 A29 1.75536 0.00000 0.00000 0.00897 0.00886 1.76421 A30 0.76080 0.00000 0.00000 -0.00527 -0.00544 0.75535 A31 2.22239 0.00000 0.00000 -0.02484 -0.03013 2.19226 A32 1.51971 -0.00001 0.00000 -0.03173 -0.03004 1.48967 A33 1.43597 -0.00001 0.00000 0.02375 0.02560 1.46157 A34 1.49325 0.00000 0.00000 0.05139 0.05199 1.54523 A35 2.14103 0.00000 0.00000 -0.01305 -0.01450 2.12653 A36 2.07718 0.00000 0.00000 0.00470 0.00507 2.08225 A37 2.07436 0.00001 0.00000 0.01853 0.01986 2.09422 A38 1.98665 -0.00001 0.00000 -0.00466 -0.00654 1.98011 A39 1.28203 0.00001 0.00000 0.06103 0.05935 1.34139 A40 1.77756 0.00002 0.00000 0.04160 0.03841 1.81597 A41 1.75532 0.00000 0.00000 0.00721 0.00789 1.76321 A42 1.57962 0.00002 0.00000 0.08126 0.07969 1.65931 A43 2.14043 0.00000 0.00000 -0.03845 -0.03874 2.10169 A44 1.49291 0.00000 0.00000 -0.02634 -0.02497 1.46793 A45 2.07518 -0.00002 0.00000 -0.02572 -0.02466 2.05052 A46 2.07698 0.00000 0.00000 0.00149 0.00159 2.07857 A47 1.98639 0.00001 0.00000 0.01407 0.01325 1.99964 A48 1.28196 -0.00001 0.00000 -0.01245 -0.01378 1.26818 D1 -0.31578 0.00000 0.00000 -0.07197 -0.07110 -0.38687 D2 -2.87155 -0.00001 0.00000 -0.10321 -0.10306 -2.97461 D3 1.59179 0.00000 0.00000 -0.08788 -0.08741 1.50438 D4 -3.10278 0.00000 0.00000 -0.05707 -0.05496 3.12545 D5 0.62463 0.00000 0.00000 -0.08831 -0.08692 0.53771 D6 -1.19521 0.00000 0.00000 -0.07299 -0.07127 -1.26648 D7 -1.98406 0.00001 0.00000 -0.08871 -0.08704 -2.07111 D8 1.74335 0.00000 0.00000 -0.11994 -0.11901 1.62434 D9 -0.07649 0.00001 0.00000 -0.10462 -0.10335 -0.17985 D10 2.87087 0.00000 0.00000 0.00013 0.00114 2.87201 D11 0.31568 0.00000 0.00000 -0.01811 -0.01799 0.29769 D12 -1.59189 -0.00001 0.00000 -0.01755 -0.01681 -1.60870 D13 -0.62530 -0.00001 0.00000 -0.01923 -0.01949 -0.64479 D14 3.10270 -0.00001 0.00000 -0.03747 -0.03862 3.06408 D15 1.19513 -0.00002 0.00000 -0.03691 -0.03744 1.15769 D16 -1.74463 0.00001 0.00000 -0.08764 -0.08773 -1.83236 D17 1.98337 0.00001 0.00000 -0.10587 -0.10686 1.87651 D18 0.07579 0.00000 0.00000 -0.10531 -0.10567 -0.02988 D19 -3.09456 0.00000 0.00000 0.03639 0.03631 -3.05825 D20 1.12001 -0.00001 0.00000 0.05506 0.05505 1.17506 D21 1.64663 0.00000 0.00000 -0.04478 -0.04480 1.60183 D22 3.09562 -0.00001 0.00000 0.08174 0.08190 -3.10566 D23 -1.11874 -0.00002 0.00000 0.07020 0.07112 -1.04763 D24 -1.64603 0.00000 0.00000 -0.03522 -0.03468 -1.68071 D25 -1.38646 0.00001 0.00000 0.01975 0.02027 -1.36620 D26 2.31204 0.00000 0.00000 -0.01540 -0.01599 2.29605 D27 0.55778 0.00000 0.00000 -0.07251 -0.07374 0.48404 D28 0.95988 0.00000 0.00000 0.11075 0.11000 1.06988 D29 3.10509 0.00000 0.00000 0.11048 0.10936 -3.06874 D30 -3.09452 0.00000 0.00000 0.08692 0.08708 -3.00744 D31 1.11986 0.00000 0.00000 0.08366 0.08274 1.20260 D32 -0.95929 0.00001 0.00000 0.11373 0.11419 -0.84510 D33 -3.10422 0.00000 0.00000 0.09455 0.09467 -3.00955 D34 -3.10424 0.00000 0.00000 0.11486 0.11560 -2.98865 D35 1.03402 0.00000 0.00000 0.09568 0.09607 1.13009 D36 1.59229 0.00000 0.00000 -0.00963 -0.01061 1.58169 D37 1.61221 -0.00001 0.00000 -0.07210 -0.07153 1.54068 D38 -0.31570 0.00000 0.00000 -0.00648 -0.00616 -0.32186 D39 -2.87097 -0.00001 0.00000 -0.03897 -0.03928 -2.91025 D40 -1.19496 -0.00001 0.00000 -0.03613 -0.03576 -1.23072 D41 -1.17504 -0.00001 0.00000 -0.09860 -0.09668 -1.27172 D42 -3.10295 0.00000 0.00000 -0.03299 -0.03131 -3.13427 D43 0.62496 -0.00001 0.00000 -0.06548 -0.06443 0.56053 D44 0.07573 -0.00001 0.00000 -0.11548 -0.11561 -0.03988 D45 0.49689 -0.00001 0.00000 -0.09356 -0.09470 0.40219 D46 -1.74384 -0.00002 0.00000 -0.09263 -0.09241 -1.83625 D47 1.98351 0.00000 0.00000 -0.07859 -0.07916 1.90435 D48 -1.59264 -0.00001 0.00000 -0.08653 -0.08616 -1.67880 D49 -1.17149 0.00000 0.00000 -0.06461 -0.06524 -1.23673 D50 2.87097 -0.00001 0.00000 -0.06368 -0.06296 2.80801 D51 0.31513 0.00001 0.00000 -0.04964 -0.04970 0.26543 D52 1.19462 0.00000 0.00000 -0.06273 -0.06357 1.13105 D53 1.61577 0.00000 0.00000 -0.04081 -0.04266 1.57312 D54 -0.62496 -0.00001 0.00000 -0.03989 -0.04037 -0.66533 D55 3.10239 0.00001 0.00000 -0.02585 -0.02712 3.07527 D56 0.85790 0.00002 0.00000 0.01528 0.01216 0.87007 D57 0.55777 0.00002 0.00000 -0.06495 -0.06345 0.49432 D58 -1.38676 0.00002 0.00000 0.02529 0.02621 -1.36055 D59 2.31220 0.00001 0.00000 -0.00810 -0.00820 2.30400 D60 -0.55869 0.00002 0.00000 -0.05130 -0.04978 -0.60847 D61 1.38629 0.00003 0.00000 0.01137 0.01060 1.39688 D62 -2.31213 0.00001 0.00000 -0.00515 -0.00509 -2.31721 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.210212 0.001800 NO RMS Displacement 0.059916 0.001200 NO Predicted change in Energy=-1.976222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024918 0.653208 0.643296 2 1 0 -0.002501 1.719731 0.502008 3 6 0 -1.185030 -0.044673 0.510346 4 1 0 -2.120879 0.474255 0.633186 5 1 0 -1.226925 -1.082161 0.795287 6 6 0 1.231881 0.002317 0.508339 7 1 0 1.325775 -0.996632 0.884514 8 1 0 2.139768 0.578569 0.544163 9 6 0 -0.026001 -1.112306 -1.639447 10 1 0 -0.114611 -2.182301 -1.579317 11 6 0 -1.184397 -0.350104 -1.502110 12 1 0 -2.142934 -0.819117 -1.640432 13 1 0 -1.176196 0.686208 -1.763653 14 6 0 1.217761 -0.534515 -1.458047 15 1 0 1.357643 0.469440 -1.822996 16 1 0 2.094645 -1.154682 -1.508174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076190 0.000000 3 C 1.403098 2.124044 0.000000 4 H 2.153269 2.460882 1.077121 0.000000 5 H 2.145161 3.071778 1.076721 1.802182 0.000000 6 C 1.377909 2.115006 2.417369 3.388114 2.702621 7 H 2.114802 3.047827 2.711156 3.755808 2.555690 8 H 2.118488 2.427621 3.382876 4.262853 3.762407 9 C 2.886270 3.550608 2.665483 3.474269 2.714970 10 H 3.605494 4.423837 3.175208 3.997195 2.843641 11 C 2.659294 3.114094 2.035503 2.473066 2.411587 12 H 3.476023 3.951867 2.478547 2.615843 2.615530 13 H 2.690199 2.752989 2.388585 2.584993 3.110929 14 C 2.692435 3.226837 3.144506 4.066618 3.369558 15 H 2.809364 2.969657 3.489124 4.258282 3.992852 16 H 3.490138 4.086698 4.007844 5.000950 4.042774 6 7 8 9 10 6 C 0.000000 7 H 1.071552 0.000000 8 H 1.075921 1.805458 0.000000 9 C 2.727203 2.865495 3.509668 0.000000 10 H 3.308157 3.090467 4.148951 1.075341 0.000000 11 C 3.162990 3.523484 4.012448 1.393446 2.123052 12 H 4.084281 4.294043 5.006747 2.137139 2.444606 13 H 3.380605 4.013054 4.041437 2.138463 3.064194 14 C 2.038397 2.390149 2.469393 1.383362 2.122526 15 H 2.380996 3.079122 2.495410 2.109522 3.042802 16 H 2.479784 2.518154 2.686686 2.125128 2.437596 11 12 13 14 15 11 C 0.000000 12 H 1.076058 0.000000 13 H 1.068838 1.793257 0.000000 14 C 2.409628 3.377652 2.704549 0.000000 15 H 2.690091 3.734669 2.543786 1.077349 0.000000 16 H 3.376314 4.252902 3.761987 1.075196 1.811093 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 1.403443 -0.138938 0.281575 2 1 0 1.748104 -0.230959 1.296920 3 6 0 0.853196 -1.282370 -0.317155 4 1 0 1.098326 -2.259383 0.064349 5 1 0 0.642335 -1.272462 -1.372981 6 6 0 1.116346 1.117994 -0.204565 7 1 0 1.017540 1.253141 -1.262958 8 1 0 1.495632 1.977187 0.320350 9 6 0 -1.417780 0.112462 -0.273448 10 1 0 -1.847967 0.095626 -1.258848 11 6 0 -1.074269 -1.104255 0.312465 12 1 0 -1.502355 -2.013494 -0.072146 13 1 0 -0.846498 -1.149399 1.355776 14 6 0 -0.874263 1.294293 0.197248 15 1 0 -0.739628 1.390405 1.261822 16 1 0 -1.105523 2.214223 -0.309006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894804 3.9980177 2.4624120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.4205454547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617751996 A.U. after 14 cycles Convg = 0.2066D-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 -0.016534119 -0.001754730 -0.000067188 2 1 0.000237218 0.000163433 0.001920728 3 6 0.007411020 0.002457610 -0.004451112 4 1 0.001830566 0.001015607 -0.000786868 5 1 0.000949739 0.002597425 0.001778887 6 6 0.003659605 -0.003152136 0.000378172 7 1 0.000811544 -0.001756677 0.000463513 8 1 0.000298367 -0.001027476 0.000081146 9 6 -0.003662129 0.000306077 0.000523223 10 1 -0.000200115 -0.000153682 0.000999628 11 6 -0.000826536 -0.005200183 0.007000271 12 1 0.000305180 -0.000843372 0.000371153 13 1 0.001592566 0.002827880 -0.003485847 14 6 0.001090560 0.005852282 -0.006410445 15 1 0.002293567 -0.002020436 0.001813173 16 1 0.000742968 0.000688377 -0.000128434 ------------------------------------------------------------------- Cartesian Forces: Max 0.016534119 RMS 0.003567233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009143170 RMS 0.001360197 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 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03720 0.00204 0.00743 0.01176 0.01279 Eigenvalues --- 0.01365 0.01443 0.01636 0.01649 0.01693 Eigenvalues --- 0.01876 0.01937 0.02022 0.02339 0.02577 Eigenvalues --- 0.02850 0.03193 0.04089 0.04635 0.05146 Eigenvalues --- 0.06371 0.06677 0.07731 0.08262 0.09270 Eigenvalues --- 0.10150 0.10809 0.11250 0.25555 0.25962 Eigenvalues --- 0.28454 0.29886 0.31770 0.34685 0.37476 Eigenvalues --- 0.38930 0.39749 0.40221 0.40259 0.40358 Eigenvalues --- 0.41931 0.46912 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.38773 0.38080 0.27763 0.16649 0.15161 D8 A14 R16 D16 D10 1 -0.14525 -0.14034 -0.13980 -0.13780 -0.12748 RFO step: Lambda0=1.143714368D-05 Lambda=-2.57225126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510170 RMS(Int)= 0.00107443 Iteration 2 RMS(Cart)= 0.00086909 RMS(Int)= 0.00042817 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00042817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 -0.00010 0.00000 -0.00048 -0.00048 2.03322 R2 2.65147 -0.00914 0.00000 -0.03378 -0.03349 2.61799 R3 2.60387 0.00534 0.00000 0.02511 0.02567 2.62954 R4 5.08374 -0.00081 0.00000 0.10467 0.10346 5.18720 R5 5.30893 0.00247 0.00000 0.00709 0.00671 5.31564 R6 2.03546 -0.00028 0.00000 -0.00262 -0.00235 2.03312 R7 2.03471 -0.00059 0.00000 -0.00434 -0.00437 2.03034 R8 3.84654 -0.00140 0.00000 -0.02040 -0.02087 3.82567 R9 4.51377 0.00081 0.00000 0.02156 0.02223 4.53600 R10 4.67342 -0.00115 0.00000 -0.01866 -0.01832 4.65510 R11 5.13055 -0.00058 0.00000 0.04694 0.04605 5.17660 R12 4.55724 -0.00125 0.00000 -0.02154 -0.02117 4.53607 R13 2.02494 0.00026 0.00000 0.00496 0.00496 2.02990 R14 2.03320 -0.00030 0.00000 -0.00008 -0.00008 2.03312 R15 3.85201 0.00010 0.00000 -0.03087 -0.03071 3.82131 R16 4.49943 -0.00029 0.00000 0.01088 0.01141 4.51084 R17 4.51673 0.00125 0.00000 0.00191 0.00223 4.51896 R18 2.03210 0.00023 0.00000 0.00111 0.00111 2.03321 R19 2.63323 -0.00225 0.00000 -0.01388 -0.01342 2.61981 R20 2.61418 0.00225 0.00000 0.01491 0.01503 2.62921 R21 2.03345 0.00005 0.00000 -0.00033 -0.00033 2.03312 R22 2.01981 0.00309 0.00000 0.01216 0.01225 2.03206 R23 2.03589 -0.00292 0.00000 -0.00657 -0.00683 2.02907 R24 2.03183 0.00021 0.00000 0.00178 0.00178 2.03361 A1 2.04711 0.00074 0.00000 0.01617 0.01644 2.06355 A2 2.06871 -0.00056 0.00000 -0.00686 -0.00676 2.06195 A3 1.42933 0.00037 0.00000 0.05876 0.05898 1.48831 A4 1.53244 0.00015 0.00000 -0.00302 -0.00304 1.52941 A5 2.10729 0.00003 0.00000 -0.00502 -0.00563 2.10166 A6 1.86854 0.00097 0.00000 0.00613 0.00531 1.87385 A7 1.88520 -0.00038 0.00000 -0.02039 -0.02120 1.86400 A8 0.96082 0.00041 0.00000 0.00004 0.00046 0.96128 A9 2.09302 -0.00097 0.00000 -0.00934 -0.00900 2.08402 A10 2.08030 -0.00090 0.00000 -0.01685 -0.01707 2.06323 A11 1.73964 0.00154 0.00000 0.02723 0.02652 1.76617 A12 1.98257 0.00085 0.00000 0.01119 0.01070 1.99326 A13 1.53516 -0.00043 0.00000 -0.01772 -0.01715 1.51801 A14 2.14948 0.00086 0.00000 -0.00144 -0.00152 2.14796 A15 1.32448 -0.00051 0.00000 -0.02157 -0.02191 1.30256 A16 2.07458 0.00050 0.00000 0.00008 0.00040 2.07498 A17 2.07473 0.00029 0.00000 -0.00146 -0.00136 2.07337 A18 1.78526 -0.00058 0.00000 0.00311 0.00234 1.78760 A19 1.99728 -0.00056 0.00000 -0.00914 -0.00952 1.98776 A20 2.11999 -0.00022 0.00000 0.01430 0.01402 2.13401 A21 1.75079 -0.00043 0.00000 0.00059 0.00080 1.75158 A22 1.45348 -0.00013 0.00000 0.01241 0.01279 1.46627 A23 1.49518 0.00033 0.00000 -0.00066 -0.00035 1.49483 A24 1.84987 -0.00016 0.00000 0.01181 0.01096 1.86083 A25 2.06038 -0.00003 0.00000 0.00179 0.00192 2.06230 A26 2.07413 -0.00068 0.00000 -0.01487 -0.01453 2.05960 A27 2.10138 0.00064 0.00000 0.00732 0.00653 2.10791 A28 1.75156 0.00052 0.00000 0.01305 0.01247 1.76403 A29 1.76421 0.00019 0.00000 -0.01187 -0.01197 1.75225 A30 0.75535 0.00026 0.00000 0.00499 0.00485 0.76021 A31 2.19226 0.00061 0.00000 0.01678 0.01519 2.20745 A32 1.48967 0.00064 0.00000 0.00954 0.00998 1.49964 A33 1.46157 -0.00004 0.00000 -0.00076 -0.00007 1.46150 A34 1.54523 0.00001 0.00000 -0.03183 -0.03172 1.51351 A35 2.12653 0.00023 0.00000 0.02020 0.02038 2.14691 A36 2.08225 -0.00026 0.00000 -0.00139 -0.00119 2.08106 A37 2.09422 -0.00088 0.00000 -0.02255 -0.02224 2.07198 A38 1.98011 0.00063 0.00000 0.01291 0.01234 1.99245 A39 1.34139 -0.00196 0.00000 -0.04198 -0.04231 1.29907 A40 1.81597 -0.00201 0.00000 -0.03035 -0.03134 1.78463 A41 1.76321 -0.00032 0.00000 -0.00922 -0.00920 1.75401 A42 1.65931 -0.00188 0.00000 -0.05221 -0.05268 1.60663 A43 2.10169 0.00043 0.00000 0.02662 0.02694 2.12864 A44 1.46793 -0.00027 0.00000 0.00312 0.00332 1.47125 A45 2.05052 0.00147 0.00000 0.03502 0.03525 2.08577 A46 2.07857 0.00055 0.00000 -0.00769 -0.00791 2.07066 A47 1.99964 -0.00103 0.00000 -0.01703 -0.01710 1.98253 A48 1.26818 0.00027 0.00000 -0.00484 -0.00508 1.26310 D1 -0.38687 0.00028 0.00000 0.04242 0.04279 -0.34408 D2 -2.97461 0.00205 0.00000 0.06891 0.06890 -2.90571 D3 1.50438 0.00114 0.00000 0.05797 0.05833 1.56272 D4 3.12545 -0.00023 0.00000 0.03103 0.03182 -3.12592 D5 0.53771 0.00154 0.00000 0.05752 0.05793 0.59564 D6 -1.26648 0.00064 0.00000 0.04659 0.04736 -1.21912 D7 -2.07111 -0.00071 0.00000 0.03665 0.03727 -2.03384 D8 1.62434 0.00107 0.00000 0.06314 0.06338 1.68772 D9 -0.17985 0.00016 0.00000 0.05221 0.05281 -0.12704 D10 2.87201 0.00006 0.00000 -0.01640 -0.01597 2.85604 D11 0.29769 -0.00019 0.00000 0.00641 0.00650 0.30419 D12 -1.60870 0.00059 0.00000 0.00426 0.00456 -1.60414 D13 -0.64479 0.00084 0.00000 -0.00011 -0.00019 -0.64498 D14 3.06408 0.00059 0.00000 0.02270 0.02228 3.08636 D15 1.15769 0.00137 0.00000 0.02055 0.02033 1.17802 D16 -1.83236 0.00011 0.00000 0.03983 0.03993 -1.79243 D17 1.87651 -0.00015 0.00000 0.06264 0.06240 1.93891 D18 -0.02988 0.00064 0.00000 0.06049 0.06046 0.03057 D19 -3.05825 0.00017 0.00000 -0.00922 -0.00940 -3.06765 D20 1.17506 0.00066 0.00000 -0.01902 -0.01891 1.15614 D21 1.60183 0.00033 0.00000 0.03607 0.03582 1.63765 D22 -3.10566 -0.00006 0.00000 -0.03875 -0.03863 3.13890 D23 -1.04763 0.00088 0.00000 -0.02198 -0.02166 -1.06928 D24 -1.68071 0.00032 0.00000 0.03516 0.03549 -1.64522 D25 -1.36620 -0.00192 0.00000 -0.01789 -0.01751 -1.38371 D26 2.29605 0.00026 0.00000 0.01256 0.01269 2.30874 D27 0.48404 -0.00036 0.00000 0.02848 0.02832 0.51236 D28 1.06988 -0.00094 0.00000 -0.06248 -0.06257 1.00731 D29 -3.06874 -0.00097 0.00000 -0.06347 -0.06367 -3.13241 D30 -3.00744 0.00002 0.00000 -0.04644 -0.04646 -3.05389 D31 1.20260 0.00064 0.00000 -0.03159 -0.03197 1.17063 D32 -0.84510 -0.00082 0.00000 -0.06518 -0.06486 -0.90996 D33 -3.00955 -0.00047 0.00000 -0.04042 -0.04053 -3.05008 D34 -2.98865 -0.00076 0.00000 -0.06493 -0.06453 -3.05318 D35 1.13009 -0.00042 0.00000 -0.04017 -0.04020 1.08989 D36 1.58169 0.00036 0.00000 -0.00778 -0.00805 1.57364 D37 1.54068 0.00108 0.00000 0.02473 0.02480 1.56548 D38 -0.32186 -0.00012 0.00000 -0.00145 -0.00128 -0.32314 D39 -2.91025 0.00071 0.00000 0.01666 0.01642 -2.89384 D40 -1.23072 0.00072 0.00000 0.01445 0.01471 -1.21601 D41 -1.27172 0.00144 0.00000 0.04696 0.04755 -1.22417 D42 -3.13427 0.00025 0.00000 0.02078 0.02148 -3.11279 D43 0.56053 0.00107 0.00000 0.03889 0.03917 0.59970 D44 -0.03988 0.00154 0.00000 0.06453 0.06418 0.02430 D45 0.40219 0.00132 0.00000 0.05383 0.05336 0.45556 D46 -1.83625 0.00139 0.00000 0.04067 0.04086 -1.79540 D47 1.90435 0.00001 0.00000 0.02821 0.02814 1.93248 D48 -1.67880 0.00146 0.00000 0.06339 0.06323 -1.61557 D49 -1.23673 0.00125 0.00000 0.05269 0.05241 -1.18432 D50 2.80801 0.00132 0.00000 0.03953 0.03990 2.84791 D51 0.26543 -0.00007 0.00000 0.02707 0.02718 0.29261 D52 1.13105 0.00122 0.00000 0.04413 0.04356 1.17460 D53 1.57312 0.00101 0.00000 0.03342 0.03274 1.60586 D54 -0.66533 0.00108 0.00000 0.02026 0.02023 -0.64510 D55 3.07527 -0.00031 0.00000 0.00780 0.00751 3.08278 D56 0.87007 -0.00165 0.00000 -0.00995 -0.01043 0.85964 D57 0.49432 -0.00169 0.00000 0.01836 0.01907 0.51339 D58 -1.36055 -0.00209 0.00000 -0.02255 -0.02169 -1.38224 D59 2.30400 -0.00107 0.00000 -0.00197 -0.00151 2.30248 D60 -0.60847 -0.00151 0.00000 0.00914 0.00911 -0.59936 D61 1.39688 -0.00253 0.00000 -0.01216 -0.01218 1.38470 D62 -2.31721 -0.00072 0.00000 0.00186 0.00189 -2.31532 Item Value Threshold Converged? Maximum Force 0.009143 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.123361 0.001800 NO RMS Displacement 0.035141 0.001200 NO Predicted change in Energy=-1.444603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018803 0.648702 0.645884 2 1 0 0.028298 1.719531 0.541630 3 6 0 -1.188869 -0.013575 0.496913 4 1 0 -2.108523 0.534803 0.601963 5 1 0 -1.248529 -1.038545 0.813506 6 6 0 1.220898 -0.035961 0.496035 7 1 0 1.289705 -1.047484 0.850921 8 1 0 2.142847 0.514117 0.566313 9 6 0 -0.019828 -1.105003 -1.633911 10 1 0 -0.069997 -2.175528 -1.538635 11 6 0 -1.193176 -0.379977 -1.494107 12 1 0 -2.137934 -0.884397 -1.596648 13 1 0 -1.206328 0.647659 -1.810495 14 6 0 1.218986 -0.492207 -1.473970 15 1 0 1.360499 0.513405 -1.822725 16 1 0 2.106067 -1.098301 -1.535710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075933 0.000000 3 C 1.385379 2.118290 0.000000 4 H 2.130825 2.444018 1.075879 0.000000 5 H 2.116845 3.051424 1.074409 1.805482 0.000000 6 C 1.391493 2.122764 2.409872 3.379651 2.684033 7 H 2.129385 3.056661 2.708804 3.756802 2.538525 8 H 2.129791 2.434122 3.373960 4.251570 3.738087 9 C 2.876532 3.565569 2.664260 3.471418 2.739337 10 H 3.571594 4.416859 3.173227 4.010441 2.866048 11 C 2.665827 3.169252 2.024458 2.463370 2.400386 12 H 3.468553 4.005651 2.458060 2.617038 2.573644 13 H 2.744948 2.864560 2.400347 2.578109 3.119366 14 C 2.689962 3.220585 3.148212 4.054204 3.408763 15 H 2.812913 2.969793 3.486790 4.232456 4.020607 16 H 3.488273 4.070951 4.020547 4.999945 4.095815 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.075879 1.802068 0.000000 9 C 2.686804 2.809372 3.484207 0.000000 10 H 3.222427 2.971742 4.069604 1.075927 0.000000 11 C 3.147502 3.479859 4.021665 1.386345 2.118375 12 H 4.047335 4.214962 4.995932 2.129890 2.438595 13 H 3.417432 4.023285 4.109017 2.123862 3.055411 14 C 2.022148 2.391328 2.455394 1.391316 2.121138 15 H 2.387035 3.096735 2.513876 2.135461 3.058984 16 H 2.457657 2.522903 2.649480 2.128173 2.428103 11 12 13 14 15 11 C 0.000000 12 H 1.075882 0.000000 13 H 1.075319 1.805773 0.000000 14 C 2.414856 3.381979 2.700870 0.000000 15 H 2.725321 3.774122 2.570365 1.073737 0.000000 16 H 3.376793 4.249826 3.754444 1.076138 1.798845 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 1.411612 0.001560 0.279685 2 1 0 1.794985 -0.015454 1.284856 3 6 0 0.984239 -1.191958 -0.279011 4 1 0 1.323100 -2.122879 0.140604 5 1 0 0.811452 -1.223515 -1.338965 6 6 0 0.971759 1.217469 -0.234461 7 1 0 0.839156 1.314495 -1.295997 8 1 0 1.278922 2.127023 0.251211 9 6 0 -1.410508 -0.024284 -0.276559 10 1 0 -1.801757 -0.048049 -1.278546 11 6 0 -0.961702 -1.212532 0.278952 12 1 0 -1.277411 -2.146364 -0.152100 13 1 0 -0.787492 -1.253821 1.339262 14 6 0 -0.995364 1.201668 0.233792 15 1 0 -0.860053 1.315102 1.292912 16 1 0 -1.321116 2.101926 -0.257627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906216 4.0324941 2.4722812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7714264489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619099005 A.U. after 14 cycles Convg = 0.1696D-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 0.003059294 0.001258209 -0.000473886 2 1 0.000014357 0.000057414 0.000414278 3 6 -0.000689218 -0.000747910 0.001437596 4 1 0.000063360 -0.000084959 -0.000578784 5 1 -0.001486890 0.000151820 -0.000183536 6 6 -0.000707278 0.000046539 -0.001105430 7 1 -0.000140770 -0.000098560 0.000024257 8 1 0.000194189 -0.000236890 0.000502902 9 6 0.002142366 -0.000513660 -0.000877807 10 1 -0.000079271 0.000021131 0.000056523 11 6 -0.000276262 0.000724340 -0.000532992 12 1 0.000059043 0.000118925 -0.000063466 13 1 -0.000779324 -0.000898629 0.000287994 14 6 -0.000292761 -0.000303076 0.001907492 15 1 -0.001150833 0.000397217 -0.000446811 16 1 0.000069998 0.000108088 -0.000368329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059294 RMS 0.000827231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001713466 RMS 0.000286812 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03719 0.00155 0.00629 0.01146 0.01267 Eigenvalues --- 0.01363 0.01503 0.01632 0.01644 0.01704 Eigenvalues --- 0.01865 0.01951 0.02023 0.02330 0.02585 Eigenvalues --- 0.02860 0.03194 0.04205 0.04915 0.05213 Eigenvalues --- 0.06337 0.06746 0.07651 0.08292 0.09252 Eigenvalues --- 0.10114 0.10763 0.11208 0.25467 0.26228 Eigenvalues --- 0.28405 0.29749 0.31748 0.34599 0.37469 Eigenvalues --- 0.38929 0.39744 0.40219 0.40258 0.40362 Eigenvalues --- 0.41900 0.46886 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.39160 0.37767 0.27705 0.16456 0.16445 D16 A14 D8 R16 D46 1 -0.14084 -0.14082 -0.13867 -0.13204 -0.13181 RFO step: Lambda0=4.505777486D-06 Lambda=-9.44600294D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.04832025 RMS(Int)= 0.00226988 Iteration 2 RMS(Cart)= 0.00163829 RMS(Int)= 0.00122958 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00122958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00002 0.00000 -0.00026 -0.00026 2.03296 R2 2.61799 0.00171 0.00000 0.02429 0.02570 2.64369 R3 2.62954 -0.00040 0.00000 -0.01286 -0.01246 2.61708 R4 5.18720 0.00042 0.00000 0.15765 0.15602 5.34322 R5 5.31564 -0.00050 0.00000 -0.05537 -0.05484 5.26080 R6 2.03312 -0.00014 0.00000 -0.00165 -0.00041 2.03270 R7 2.03034 -0.00015 0.00000 -0.00069 0.00031 2.03065 R8 3.82567 0.00025 0.00000 -0.03102 -0.03292 3.79275 R9 4.53600 -0.00014 0.00000 0.00778 0.00811 4.54411 R10 4.65510 -0.00003 0.00000 -0.03816 -0.03838 4.61672 R11 5.17660 0.00065 0.00000 0.12040 0.12030 5.29690 R12 4.53607 -0.00006 0.00000 -0.05647 -0.05617 4.47990 R13 2.02990 0.00019 0.00000 0.00018 0.00043 2.03033 R14 2.03312 0.00008 0.00000 0.00091 0.00091 2.03402 R15 3.82131 -0.00031 0.00000 -0.01080 -0.01227 3.80904 R16 4.51084 0.00008 0.00000 0.06248 0.06289 4.57373 R17 4.51896 -0.00017 0.00000 -0.01626 -0.01584 4.50312 R18 2.03321 -0.00001 0.00000 0.00007 0.00007 2.03328 R19 2.61981 0.00068 0.00000 0.01937 0.02001 2.63982 R20 2.62921 -0.00070 0.00000 -0.01347 -0.01345 2.61575 R21 2.03312 -0.00010 0.00000 0.00031 0.00031 2.03344 R22 2.03206 -0.00072 0.00000 -0.00414 -0.00368 2.02838 R23 2.02907 0.00046 0.00000 0.00350 0.00404 2.03311 R24 2.03361 0.00002 0.00000 -0.00034 -0.00034 2.03326 A1 2.06355 -0.00004 0.00000 -0.00599 -0.00550 2.05805 A2 2.06195 0.00027 0.00000 0.00298 0.00251 2.06446 A3 1.48831 0.00020 0.00000 0.05991 0.05906 1.54737 A4 1.52941 0.00011 0.00000 -0.00576 -0.00474 1.52467 A5 2.10166 -0.00024 0.00000 0.00477 0.00467 2.10633 A6 1.87385 -0.00027 0.00000 -0.03125 -0.03308 1.84076 A7 1.86400 -0.00010 0.00000 -0.01016 -0.01023 1.85377 A8 0.96128 -0.00015 0.00000 -0.02615 -0.02538 0.93590 A9 2.08402 -0.00002 0.00000 -0.01936 -0.01839 2.06563 A10 2.06323 0.00057 0.00000 0.04091 0.04076 2.10399 A11 1.76617 -0.00024 0.00000 0.02561 0.02326 1.78943 A12 1.99326 -0.00029 0.00000 -0.02393 -0.02444 1.96882 A13 1.51801 -0.00009 0.00000 -0.04341 -0.04213 1.47587 A14 2.14796 -0.00030 0.00000 -0.02468 -0.02878 2.11919 A15 1.30256 0.00000 0.00000 -0.03547 -0.03748 1.26509 A16 2.07498 -0.00009 0.00000 -0.00326 -0.00225 2.07273 A17 2.07337 -0.00003 0.00000 0.00592 0.00620 2.07957 A18 1.78760 0.00013 0.00000 -0.00635 -0.00805 1.77955 A19 1.98776 0.00000 0.00000 -0.00448 -0.00556 1.98220 A20 2.13401 0.00016 0.00000 -0.00029 -0.00319 2.13082 A21 1.75158 0.00007 0.00000 0.01339 0.01382 1.76541 A22 1.46627 0.00022 0.00000 0.05837 0.05942 1.52570 A23 1.49483 -0.00004 0.00000 -0.00085 0.00037 1.49521 A24 1.86083 0.00020 0.00000 0.02378 0.02134 1.88217 A25 2.06230 -0.00019 0.00000 -0.00616 -0.00657 2.05573 A26 2.05960 0.00023 0.00000 0.00839 0.00778 2.06738 A27 2.10791 -0.00004 0.00000 -0.01612 -0.01623 2.09168 A28 1.76403 -0.00004 0.00000 0.02723 0.02588 1.78991 A29 1.75225 -0.00002 0.00000 0.00185 0.00164 1.75389 A30 0.76021 -0.00013 0.00000 0.00145 0.00170 0.76191 A31 2.20745 -0.00006 0.00000 0.03199 0.02863 2.23608 A32 1.49964 0.00001 0.00000 0.03261 0.03372 1.53336 A33 1.46150 -0.00005 0.00000 -0.02050 -0.01913 1.44237 A34 1.51351 -0.00017 0.00000 -0.04930 -0.04866 1.46485 A35 2.14691 -0.00003 0.00000 0.02428 0.02041 2.16731 A36 2.08106 0.00009 0.00000 -0.01053 -0.01051 2.07055 A37 2.07198 0.00007 0.00000 -0.00097 -0.00067 2.07131 A38 1.99245 -0.00013 0.00000 -0.01681 -0.01838 1.97407 A39 1.29907 0.00029 0.00000 -0.05223 -0.05422 1.24486 A40 1.78463 0.00033 0.00000 -0.00936 -0.01111 1.77352 A41 1.75401 0.00002 0.00000 -0.00712 -0.00701 1.74700 A42 1.60663 0.00016 0.00000 -0.04509 -0.04575 1.56087 A43 2.12864 0.00019 0.00000 0.05445 0.05255 2.18119 A44 1.47125 0.00008 0.00000 0.02482 0.02560 1.49686 A45 2.08577 -0.00044 0.00000 -0.03410 -0.03353 2.05224 A46 2.07066 -0.00010 0.00000 0.01012 0.01030 2.08096 A47 1.98253 0.00031 0.00000 0.01083 0.01021 1.99275 A48 1.26310 0.00006 0.00000 0.01019 0.00778 1.27088 D1 -0.34408 0.00031 0.00000 0.06305 0.06340 -0.28068 D2 -2.90571 -0.00008 0.00000 0.07496 0.07529 -2.83042 D3 1.56272 0.00002 0.00000 0.06544 0.06483 1.62755 D4 -3.12592 0.00028 0.00000 0.05703 0.05769 -3.06823 D5 0.59564 -0.00011 0.00000 0.06894 0.06957 0.66521 D6 -1.21912 -0.00001 0.00000 0.05942 0.05912 -1.16000 D7 -2.03384 0.00036 0.00000 0.09028 0.08975 -1.94409 D8 1.68772 -0.00003 0.00000 0.10219 0.10163 1.78935 D9 -0.12704 0.00006 0.00000 0.09267 0.09118 -0.03587 D10 2.85604 -0.00011 0.00000 0.01212 0.01202 2.86806 D11 0.30419 0.00010 0.00000 0.01688 0.01678 0.32097 D12 -1.60414 -0.00007 0.00000 0.00223 0.00261 -1.60153 D13 -0.64498 -0.00014 0.00000 0.01633 0.01614 -0.62884 D14 3.08636 0.00007 0.00000 0.02109 0.02090 3.10726 D15 1.17802 -0.00009 0.00000 0.00644 0.00673 1.18475 D16 -1.79243 0.00017 0.00000 0.07836 0.07722 -1.71521 D17 1.93891 0.00038 0.00000 0.08312 0.08198 2.02089 D18 0.03057 0.00021 0.00000 0.06847 0.06781 0.09838 D19 -3.06765 -0.00002 0.00000 -0.02190 -0.02191 -3.08956 D20 1.15614 -0.00035 0.00000 -0.04220 -0.04174 1.11440 D21 1.63765 -0.00002 0.00000 0.02471 0.02521 1.66286 D22 3.13890 -0.00035 0.00000 -0.10100 -0.10093 3.03797 D23 -1.06928 -0.00038 0.00000 -0.11317 -0.11183 -1.18111 D24 -1.64522 -0.00017 0.00000 -0.02415 -0.02433 -1.66955 D25 -1.38371 0.00040 0.00000 -0.00482 -0.00601 -1.38972 D26 2.30874 -0.00004 0.00000 0.00644 0.00482 2.31355 D27 0.51236 0.00048 0.00000 0.09816 0.09359 0.60596 D28 1.00731 0.00001 0.00000 -0.07914 -0.07974 0.92757 D29 -3.13241 0.00008 0.00000 -0.08044 -0.08134 3.06943 D30 -3.05389 -0.00032 0.00000 -0.10710 -0.10704 3.12225 D31 1.17063 -0.00056 0.00000 -0.11734 -0.11705 1.05358 D32 -0.90996 -0.00021 0.00000 -0.08114 -0.08091 -0.99087 D33 -3.05008 -0.00023 0.00000 -0.08608 -0.08555 -3.13563 D34 -3.05318 -0.00025 0.00000 -0.09037 -0.08996 3.14004 D35 1.08989 -0.00027 0.00000 -0.09531 -0.09460 0.99528 D36 1.57364 -0.00001 0.00000 -0.01374 -0.01448 1.55916 D37 1.56548 0.00006 0.00000 0.03558 0.03654 1.60202 D38 -0.32314 0.00001 0.00000 -0.02971 -0.02915 -0.35229 D39 -2.89384 0.00000 0.00000 0.02907 0.02956 -2.86428 D40 -1.21601 -0.00005 0.00000 0.02871 0.02817 -1.18784 D41 -1.22417 0.00002 0.00000 0.07804 0.07919 -1.14498 D42 -3.11279 -0.00003 0.00000 0.01275 0.01350 -3.09929 D43 0.59970 -0.00003 0.00000 0.07152 0.07220 0.67191 D44 0.02430 0.00011 0.00000 0.09431 0.09565 0.11995 D45 0.45556 0.00013 0.00000 0.08026 0.08055 0.53611 D46 -1.79540 -0.00001 0.00000 0.06325 0.06419 -1.73120 D47 1.93248 0.00031 0.00000 0.08380 0.08409 2.01657 D48 -1.61557 -0.00002 0.00000 0.07932 0.08046 -1.53511 D49 -1.18432 -0.00001 0.00000 0.06527 0.06536 -1.11896 D50 2.84791 -0.00015 0.00000 0.04826 0.04901 2.89692 D51 0.29261 0.00018 0.00000 0.06881 0.06890 0.36151 D52 1.17460 -0.00007 0.00000 0.03409 0.03468 1.20929 D53 1.60586 -0.00006 0.00000 0.02004 0.01959 1.62544 D54 -0.64510 -0.00020 0.00000 0.00303 0.00323 -0.64187 D55 3.08278 0.00013 0.00000 0.02358 0.02312 3.10590 D56 0.85964 0.00023 0.00000 -0.00258 -0.00519 0.85445 D57 0.51339 0.00059 0.00000 0.09094 0.09348 0.60687 D58 -1.38224 0.00031 0.00000 -0.02741 -0.02704 -1.40928 D59 2.30248 0.00025 0.00000 0.02685 0.02650 2.32898 D60 -0.59936 0.00048 0.00000 0.07366 0.07758 -0.52178 D61 1.38470 0.00048 0.00000 0.02387 0.02379 1.40849 D62 -2.31532 0.00005 0.00000 0.00505 0.00585 -2.30947 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.190327 0.001800 NO RMS Displacement 0.048346 0.001200 NO Predicted change in Energy=-6.369812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047611 0.641053 0.658406 2 1 0 0.087131 1.713815 0.588027 3 6 0 -1.192925 0.018432 0.483604 4 1 0 -2.081060 0.621658 0.549772 5 1 0 -1.349246 -0.991016 0.817197 6 6 0 1.224568 -0.070940 0.497818 7 1 0 1.254449 -1.097903 0.812153 8 1 0 2.165556 0.440136 0.606860 9 6 0 0.008018 -1.112629 -1.632262 10 1 0 -0.012874 -2.179962 -1.497863 11 6 0 -1.191068 -0.413096 -1.476493 12 1 0 -2.117846 -0.953613 -1.558981 13 1 0 -1.254152 0.590799 -1.851118 14 6 0 1.215251 -0.452457 -1.481381 15 1 0 1.277000 0.560703 -1.838033 16 1 0 2.132505 -1.007743 -1.570744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075795 0.000000 3 C 1.398979 2.126916 0.000000 4 H 2.131530 2.428029 1.075660 0.000000 5 H 2.154083 3.071125 1.074572 1.791029 0.000000 6 C 1.384901 2.118314 2.419186 3.377806 2.751919 7 H 2.122277 3.052642 2.709942 3.761828 2.605892 8 H 2.128078 2.437717 3.387096 4.250877 3.800825 9 C 2.885156 3.595098 2.682993 3.483284 2.802999 10 H 3.551236 4.418421 3.186168 4.039713 2.925575 11 C 2.683906 3.227970 2.007038 2.443062 2.370659 12 H 3.485537 4.072683 2.443871 2.632427 2.497673 13 H 2.827511 3.001605 2.404637 2.539489 3.103400 14 C 2.671673 3.201225 3.143599 4.018081 3.485707 15 H 2.783893 2.937894 3.432868 4.120910 4.044162 16 H 3.469066 4.031219 4.041270 4.990558 4.221982 6 7 8 9 10 6 C 0.000000 7 H 1.074407 0.000000 8 H 1.076358 1.799395 0.000000 9 C 2.665024 2.743897 3.475589 0.000000 10 H 3.156260 2.848356 4.005038 1.075965 0.000000 11 C 3.138515 3.418686 4.041694 1.396931 2.123774 12 H 4.022595 4.124981 4.998093 2.133062 2.436920 13 H 3.478427 4.029615 4.214114 2.131346 3.056580 14 C 2.015657 2.382947 2.461819 1.384198 2.119631 15 H 2.420315 3.126495 2.604145 2.110141 3.048071 16 H 2.445587 2.541124 2.615225 2.127964 2.445825 11 12 13 14 15 11 C 0.000000 12 H 1.076048 0.000000 13 H 1.073373 1.793466 0.000000 14 C 2.406646 3.371456 2.706111 0.000000 15 H 2.677752 3.727734 2.531364 1.075875 0.000000 16 H 3.377666 4.250712 3.755448 1.075957 1.806476 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 1.418573 -0.025313 -0.270313 2 1 0 1.832609 -0.040298 -1.263129 3 6 0 0.986165 1.203171 0.240563 4 1 0 1.314471 2.103556 -0.247871 5 1 0 0.836138 1.333182 1.296638 6 6 0 0.957079 -1.215704 0.266290 7 1 0 0.781853 -1.271993 1.324817 8 1 0 1.281236 -2.146412 -0.166435 9 6 0 -1.412986 0.002853 0.282503 10 1 0 -1.767284 -0.001427 1.298454 11 6 0 -0.961331 1.215148 -0.244530 12 1 0 -1.274811 2.130685 0.226004 13 1 0 -0.850335 1.304839 -1.308375 14 6 0 -0.985275 -1.191224 -0.271795 15 1 0 -0.854168 -1.226336 -1.339075 16 1 0 -1.313058 -2.119384 0.162671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877156 4.0413718 2.4732865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7603675629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618784245 A.U. after 14 cycles Convg = 0.2201D-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 -0.006354710 -0.002256398 -0.000690999 2 1 -0.000190504 -0.000157472 -0.000585529 3 6 0.001842078 0.002183015 -0.004516268 4 1 -0.000310167 0.000902456 0.000957682 5 1 0.003489818 0.000192772 0.001238577 6 6 0.001428082 -0.000502458 0.003682144 7 1 0.000188853 -0.000061000 -0.000505749 8 1 -0.000267103 0.000292129 -0.000788856 9 6 -0.005839628 0.000325380 0.004307837 10 1 0.000349337 -0.000257235 -0.001232210 11 6 0.001150684 -0.002374677 -0.000280801 12 1 -0.000172752 -0.000497009 0.000219661 13 1 0.000924887 0.001669998 0.000970584 14 6 0.001562029 0.000295821 -0.005937388 15 1 0.002035749 -0.000054808 0.002923892 16 1 0.000163348 0.000299487 0.000237422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354710 RMS 0.002162591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004128974 RMS 0.000732041 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03706 0.00369 0.00785 0.01188 0.01285 Eigenvalues --- 0.01372 0.01519 0.01632 0.01643 0.01706 Eigenvalues --- 0.01863 0.01952 0.02023 0.02332 0.02584 Eigenvalues --- 0.02881 0.03192 0.04197 0.04940 0.05249 Eigenvalues --- 0.06280 0.06718 0.07573 0.08282 0.09219 Eigenvalues --- 0.09998 0.10805 0.11154 0.25093 0.26365 Eigenvalues --- 0.28314 0.29559 0.31718 0.34491 0.37437 Eigenvalues --- 0.38926 0.39723 0.40215 0.40256 0.40367 Eigenvalues --- 0.41833 0.46752 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.39078 0.38020 0.27867 0.16379 0.15982 D8 D16 R16 A14 R12 1 -0.14605 -0.14538 -0.14220 -0.13395 0.13171 RFO step: Lambda0=3.413142299D-05 Lambda=-1.03851571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01842897 RMS(Int)= 0.00046028 Iteration 2 RMS(Cart)= 0.00030949 RMS(Int)= 0.00029232 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 -0.00013 0.00000 -0.00001 -0.00001 2.03295 R2 2.64369 -0.00413 0.00000 -0.01810 -0.01804 2.62565 R3 2.61708 0.00124 0.00000 0.00919 0.00894 2.62602 R4 5.34322 -0.00103 0.00000 -0.07309 -0.07329 5.26993 R5 5.26080 0.00028 0.00000 -0.01514 -0.01479 5.24601 R6 2.03270 0.00063 0.00000 0.00087 0.00107 2.03377 R7 2.03065 0.00031 0.00000 -0.00131 -0.00102 2.02963 R8 3.79275 -0.00058 0.00000 0.02616 0.02588 3.81863 R9 4.54411 -0.00040 0.00000 -0.02307 -0.02313 4.52098 R10 4.61672 0.00019 0.00000 0.03048 0.03031 4.64702 R11 5.29690 -0.00150 0.00000 -0.04234 -0.04223 5.25467 R12 4.47990 0.00020 0.00000 0.03795 0.03808 4.51798 R13 2.03033 -0.00034 0.00000 -0.00017 -0.00026 2.03008 R14 2.03402 -0.00017 0.00000 -0.00063 -0.00063 2.03339 R15 3.80904 0.00115 0.00000 0.00889 0.00864 3.81768 R16 4.57373 -0.00032 0.00000 -0.04553 -0.04551 4.52822 R17 4.50312 0.00058 0.00000 0.01438 0.01443 4.51755 R18 2.03328 0.00009 0.00000 -0.00012 -0.00012 2.03316 R19 2.63982 -0.00157 0.00000 -0.01467 -0.01463 2.62518 R20 2.61575 0.00258 0.00000 0.01095 0.01085 2.62660 R21 2.03344 0.00038 0.00000 0.00013 0.00013 2.03356 R22 2.02838 0.00155 0.00000 0.00171 0.00187 2.03025 R23 2.03311 -0.00091 0.00000 -0.00331 -0.00315 2.02996 R24 2.03326 -0.00004 0.00000 0.00005 0.00005 2.03332 A1 2.05805 -0.00010 0.00000 0.00491 0.00501 2.06306 A2 2.06446 -0.00044 0.00000 -0.00138 -0.00150 2.06296 A3 1.54737 -0.00028 0.00000 -0.02216 -0.02226 1.52511 A4 1.52467 -0.00030 0.00000 -0.00853 -0.00825 1.51643 A5 2.10633 0.00061 0.00000 -0.00327 -0.00325 2.10308 A6 1.84076 0.00070 0.00000 0.02170 0.02149 1.86225 A7 1.85377 0.00048 0.00000 0.01028 0.01043 1.86420 A8 0.93590 0.00060 0.00000 0.01881 0.01892 0.95481 A9 2.06563 0.00010 0.00000 0.01085 0.01092 2.07654 A10 2.10399 -0.00175 0.00000 -0.03178 -0.03192 2.07207 A11 1.78943 0.00081 0.00000 -0.00631 -0.00661 1.78282 A12 1.96882 0.00089 0.00000 0.01774 0.01782 1.98665 A13 1.47587 0.00000 0.00000 0.01466 0.01488 1.49075 A14 2.11919 0.00089 0.00000 0.02009 0.01923 2.13842 A15 1.26509 0.00006 0.00000 0.01502 0.01470 1.27978 A16 2.07273 0.00046 0.00000 0.00262 0.00264 2.07537 A17 2.07957 0.00004 0.00000 -0.00259 -0.00257 2.07700 A18 1.77955 -0.00049 0.00000 -0.00214 -0.00235 1.77720 A19 1.98220 -0.00006 0.00000 0.00369 0.00361 1.98581 A20 2.13082 -0.00036 0.00000 0.00837 0.00799 2.13881 A21 1.76541 -0.00011 0.00000 -0.00781 -0.00778 1.75763 A22 1.52570 -0.00044 0.00000 -0.02627 -0.02617 1.49952 A23 1.49521 0.00060 0.00000 0.01945 0.01991 1.51512 A24 1.88217 -0.00062 0.00000 -0.01465 -0.01528 1.86689 A25 2.05573 0.00077 0.00000 0.00836 0.00798 2.06371 A26 2.06738 -0.00063 0.00000 -0.00572 -0.00596 2.06142 A27 2.09168 -0.00003 0.00000 0.01070 0.01062 2.10230 A28 1.78991 0.00017 0.00000 -0.01109 -0.01126 1.77865 A29 1.75389 0.00016 0.00000 0.00042 0.00037 1.75426 A30 0.76191 0.00039 0.00000 -0.00132 -0.00122 0.76068 A31 2.23608 0.00029 0.00000 -0.01302 -0.01340 2.22267 A32 1.53336 0.00008 0.00000 -0.01107 -0.01089 1.52248 A33 1.44237 -0.00041 0.00000 -0.01070 -0.01044 1.43194 A34 1.46485 0.00051 0.00000 0.02351 0.02362 1.48846 A35 2.16731 -0.00027 0.00000 -0.02631 -0.02708 2.14023 A36 2.07055 -0.00027 0.00000 0.00602 0.00592 2.07647 A37 2.07131 0.00009 0.00000 0.00539 0.00508 2.07639 A38 1.97407 0.00025 0.00000 0.01191 0.01150 1.98556 A39 1.24486 -0.00044 0.00000 0.03236 0.03207 1.27693 A40 1.77352 -0.00092 0.00000 0.00148 0.00143 1.77495 A41 1.74700 0.00011 0.00000 0.00822 0.00801 1.75501 A42 1.56087 -0.00057 0.00000 0.01191 0.01194 1.57281 A43 2.18119 -0.00070 0.00000 -0.03445 -0.03454 2.14665 A44 1.49686 0.00005 0.00000 -0.00076 -0.00083 1.49602 A45 2.05224 0.00107 0.00000 0.02267 0.02245 2.07468 A46 2.08096 0.00045 0.00000 -0.00350 -0.00343 2.07753 A47 1.99275 -0.00076 0.00000 -0.00746 -0.00747 1.98527 A48 1.27088 0.00035 0.00000 0.01187 0.01133 1.28221 D1 -0.28068 -0.00056 0.00000 -0.02987 -0.02985 -0.31053 D2 -2.83042 0.00053 0.00000 -0.03010 -0.03003 -2.86045 D3 1.62755 0.00027 0.00000 -0.02465 -0.02487 1.60268 D4 -3.06823 -0.00069 0.00000 -0.03045 -0.03041 -3.09864 D5 0.66521 0.00040 0.00000 -0.03068 -0.03058 0.63463 D6 -1.16000 0.00014 0.00000 -0.02523 -0.02542 -1.18543 D7 -1.94409 -0.00056 0.00000 -0.03354 -0.03390 -1.97799 D8 1.78935 0.00053 0.00000 -0.03377 -0.03407 1.75528 D9 -0.03587 0.00026 0.00000 -0.02832 -0.02891 -0.06478 D10 2.86806 0.00050 0.00000 0.00356 0.00349 2.87155 D11 0.32097 -0.00028 0.00000 -0.00438 -0.00439 0.31658 D12 -1.60153 0.00017 0.00000 0.00773 0.00776 -1.59377 D13 -0.62884 0.00069 0.00000 0.00539 0.00533 -0.62352 D14 3.10726 -0.00008 0.00000 -0.00255 -0.00255 3.10470 D15 1.18475 0.00037 0.00000 0.00955 0.00960 1.19435 D16 -1.71521 0.00028 0.00000 -0.01738 -0.01756 -1.73278 D17 2.02089 -0.00049 0.00000 -0.02533 -0.02545 1.99544 D18 0.09838 -0.00004 0.00000 -0.01322 -0.01329 0.08509 D19 -3.08956 -0.00016 0.00000 -0.00918 -0.00922 -3.09878 D20 1.11440 0.00033 0.00000 -0.00204 -0.00182 1.11258 D21 1.66286 0.00001 0.00000 -0.01501 -0.01495 1.64791 D22 3.03797 0.00081 0.00000 0.04609 0.04622 3.08419 D23 -1.18111 0.00069 0.00000 0.05083 0.05110 -1.13001 D24 -1.66955 0.00066 0.00000 0.02390 0.02383 -1.64571 D25 -1.38972 -0.00111 0.00000 0.00072 0.00027 -1.38945 D26 2.31355 0.00011 0.00000 0.00151 0.00119 2.31474 D27 0.60596 -0.00093 0.00000 -0.03940 -0.04087 0.56509 D28 0.92757 -0.00028 0.00000 0.02126 0.02133 0.94890 D29 3.06943 -0.00045 0.00000 0.02394 0.02383 3.09326 D30 3.12225 0.00086 0.00000 0.05702 0.05672 -3.10422 D31 1.05358 0.00138 0.00000 0.05802 0.05805 1.11164 D32 -0.99087 0.00022 0.00000 0.02106 0.02113 -0.96974 D33 -3.13563 0.00002 0.00000 0.02136 0.02142 -3.11422 D34 3.14004 0.00041 0.00000 0.02767 0.02772 -3.11542 D35 0.99528 0.00020 0.00000 0.02798 0.02801 1.02330 D36 1.55916 0.00045 0.00000 0.03133 0.03132 1.59048 D37 1.60202 0.00036 0.00000 0.01288 0.01317 1.61519 D38 -0.35229 0.00026 0.00000 0.03552 0.03579 -0.31650 D39 -2.86428 0.00006 0.00000 -0.00779 -0.00754 -2.87182 D40 -1.18784 0.00030 0.00000 -0.00411 -0.00427 -1.19211 D41 -1.14498 0.00021 0.00000 -0.02256 -0.02242 -1.16740 D42 -3.09929 0.00011 0.00000 0.00008 0.00020 -3.09909 D43 0.67191 -0.00009 0.00000 -0.04322 -0.04314 0.62877 D44 0.11995 -0.00005 0.00000 -0.03345 -0.03300 0.08695 D45 0.53611 -0.00006 0.00000 -0.02994 -0.02963 0.50648 D46 -1.73120 0.00071 0.00000 -0.00604 -0.00562 -1.73682 D47 2.01657 -0.00034 0.00000 -0.02390 -0.02372 1.99285 D48 -1.53511 -0.00019 0.00000 -0.04623 -0.04589 -1.58100 D49 -1.11896 -0.00019 0.00000 -0.04272 -0.04251 -1.16147 D50 2.89692 0.00057 0.00000 -0.01882 -0.01850 2.87841 D51 0.36151 -0.00048 0.00000 -0.03668 -0.03660 0.32490 D52 1.20929 0.00028 0.00000 -0.00738 -0.00723 1.20206 D53 1.62544 0.00027 0.00000 -0.00388 -0.00385 1.62159 D54 -0.64187 0.00104 0.00000 0.02003 0.02015 -0.62171 D55 3.10590 -0.00001 0.00000 0.00216 0.00205 3.10796 D56 0.85445 -0.00053 0.00000 0.00141 0.00136 0.85582 D57 0.60687 -0.00139 0.00000 -0.04347 -0.04222 0.56465 D58 -1.40928 -0.00065 0.00000 0.02163 0.02197 -1.38731 D59 2.32898 -0.00067 0.00000 -0.01753 -0.01744 2.31154 D60 -0.52178 -0.00108 0.00000 -0.03054 -0.02980 -0.55158 D61 1.40849 -0.00148 0.00000 -0.01992 -0.02024 1.38825 D62 -2.30947 -0.00011 0.00000 -0.00227 -0.00238 -2.31185 Item Value Threshold Converged? Maximum Force 0.004129 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.098666 0.001800 NO RMS Displacement 0.018429 0.001200 NO Predicted change in Energy=-5.368516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035130 0.647642 0.648971 2 1 0 0.069866 1.719099 0.558990 3 6 0 -1.191143 0.014535 0.487877 4 1 0 -2.092918 0.596361 0.568752 5 1 0 -1.297034 -0.999208 0.826492 6 6 0 1.220344 -0.062535 0.500685 7 1 0 1.258047 -1.084505 0.829643 8 1 0 2.156595 0.459019 0.596842 9 6 0 -0.004695 -1.110474 -1.633081 10 1 0 -0.029081 -2.181125 -1.529770 11 6 0 -1.194834 -0.408786 -1.488015 12 1 0 -2.126833 -0.939951 -1.573248 13 1 0 -1.243757 0.608882 -1.828920 14 6 0 1.216755 -0.465303 -1.478987 15 1 0 1.312466 0.550875 -1.813872 16 1 0 2.124010 -1.037287 -1.565394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.389432 2.121494 0.000000 4 H 2.130177 2.436857 1.076225 0.000000 5 H 2.125627 3.054368 1.074033 1.801583 0.000000 6 C 1.389630 2.121608 2.412752 3.378829 2.705679 7 H 2.128027 3.056996 2.706145 3.757970 2.556506 8 H 2.130472 2.437965 3.378874 4.251825 3.755891 9 C 2.881027 3.580115 2.678015 3.481671 2.780651 10 H 3.571129 4.425434 3.200346 4.046931 2.925167 11 C 2.682455 3.212102 2.020734 2.459099 2.390813 12 H 3.483216 4.054932 2.456582 2.636203 2.539848 13 H 2.788727 2.942839 2.392397 2.543631 3.104836 14 C 2.676395 3.200050 3.145913 4.034142 3.452451 15 H 2.776067 2.922205 3.442930 4.156394 4.022905 16 H 3.479342 4.041063 4.038873 5.000587 4.174459 6 7 8 9 10 6 C 0.000000 7 H 1.074271 0.000000 8 H 1.076026 1.801125 0.000000 9 C 2.674295 2.767707 3.479517 0.000000 10 H 3.189394 2.902775 4.033611 1.075901 0.000000 11 C 3.147682 3.441622 4.041262 1.389187 2.121770 12 H 4.034185 4.153576 5.001416 2.129819 2.437820 13 H 3.456827 4.024244 4.179615 2.128336 3.057625 14 C 2.020232 2.390583 2.459012 1.389939 2.121021 15 H 2.396233 3.108955 2.555883 2.127834 3.056842 16 H 2.456713 2.547219 2.629688 2.131038 2.438326 11 12 13 14 15 11 C 0.000000 12 H 1.076114 0.000000 13 H 1.074365 1.801132 0.000000 14 C 2.412268 3.378425 2.707480 0.000000 15 H 2.704383 3.756227 2.556925 1.074210 0.000000 16 H 3.378717 4.251965 3.757815 1.075985 1.800723 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 1.414661 0.007521 -0.276237 2 1 0 1.812706 0.005759 -1.275677 3 6 0 0.969213 1.213358 0.251072 4 1 0 1.287310 2.132825 -0.208990 5 1 0 0.818308 1.288461 1.311795 6 6 0 0.983332 -1.199332 0.260914 7 1 0 0.822321 -1.268026 1.320827 8 1 0 1.316448 -2.118848 -0.187812 9 6 0 -1.412374 -0.011000 0.278607 10 1 0 -1.797972 -0.019534 1.282999 11 6 0 -0.987790 1.200509 -0.252256 12 1 0 -1.315353 2.115496 0.209829 13 1 0 -0.839561 1.280264 -1.313353 14 6 0 -0.967882 -1.211655 -0.262487 15 1 0 -0.812710 -1.276500 -1.323450 16 1 0 -1.286455 -2.136304 0.186155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903635 4.0309586 2.4703719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7183422829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619307628 A.U. after 12 cycles Convg = 0.5130D-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 -0.000112405 0.000027948 -0.000534754 2 1 0.000084441 0.000025494 -0.000176383 3 6 0.000103371 -0.000074701 0.000653143 4 1 0.000115713 -0.000127688 -0.000027399 5 1 -0.000220972 -0.000250476 -0.000167810 6 6 -0.000019680 0.000086569 -0.000120961 7 1 -0.000051484 0.000075718 0.000124320 8 1 -0.000009515 0.000035978 -0.000096455 9 6 0.000525491 0.000566105 0.000263165 10 1 -0.000128495 0.000023121 -0.000235789 11 6 -0.000221395 0.000021532 0.000043929 12 1 0.000056936 0.000036805 0.000014694 13 1 0.000242132 -0.000074828 0.000037432 14 6 -0.000240317 -0.000331065 -0.000023116 15 1 -0.000092057 0.000083364 0.000097540 16 1 -0.000031764 -0.000123874 0.000148445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653143 RMS 0.000209161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000444042 RMS 0.000080894 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 8 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03720 0.00260 0.00785 0.01188 0.01282 Eigenvalues --- 0.01378 0.01535 0.01644 0.01669 0.01709 Eigenvalues --- 0.01844 0.01986 0.02070 0.02329 0.02591 Eigenvalues --- 0.02955 0.03277 0.04213 0.05022 0.05349 Eigenvalues --- 0.06341 0.06838 0.07639 0.08296 0.09239 Eigenvalues --- 0.10229 0.10827 0.11207 0.25400 0.26548 Eigenvalues --- 0.28424 0.29754 0.31767 0.34592 0.37497 Eigenvalues --- 0.38928 0.39763 0.40219 0.40258 0.40375 Eigenvalues --- 0.41895 0.46861 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.39110 0.38023 0.27950 0.16745 0.16051 D16 D8 R16 A14 R12 1 -0.14898 -0.14590 -0.14356 -0.13526 0.13394 RFO step: Lambda0=2.138571324D-07 Lambda=-5.11660570D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01070438 RMS(Int)= 0.00009419 Iteration 2 RMS(Cart)= 0.00007177 RMS(Int)= 0.00004386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00004 0.00000 0.00018 0.00018 2.03313 R2 2.62565 0.00006 0.00000 -0.00011 -0.00003 2.62562 R3 2.62602 -0.00009 0.00000 -0.00138 -0.00132 2.62470 R4 5.26993 -0.00025 0.00000 -0.03497 -0.03505 5.23488 R5 5.24601 -0.00015 0.00000 0.01111 0.01106 5.25706 R6 2.03377 -0.00012 0.00000 -0.00103 -0.00098 2.03279 R7 2.02963 0.00006 0.00000 0.00062 0.00060 2.03023 R8 3.81863 0.00004 0.00000 -0.00114 -0.00119 3.81745 R9 4.52098 0.00008 0.00000 0.00396 0.00397 4.52495 R10 4.64702 -0.00005 0.00000 -0.00549 -0.00548 4.64154 R11 5.25467 0.00007 0.00000 -0.01695 -0.01698 5.23768 R12 4.51798 0.00002 0.00000 0.00268 0.00272 4.52070 R13 2.03008 0.00001 0.00000 -0.00015 -0.00013 2.02995 R14 2.03339 0.00000 0.00000 -0.00008 -0.00008 2.03331 R15 3.81768 -0.00011 0.00000 0.00125 0.00121 3.81890 R16 4.52822 -0.00007 0.00000 -0.00873 -0.00869 4.51954 R17 4.51755 0.00000 0.00000 0.00400 0.00403 4.52157 R18 2.03316 -0.00004 0.00000 -0.00008 -0.00008 2.03308 R19 2.62518 -0.00008 0.00000 0.00070 0.00073 2.62591 R20 2.62660 -0.00044 0.00000 -0.00267 -0.00264 2.62396 R21 2.03356 -0.00007 0.00000 -0.00042 -0.00042 2.03314 R22 2.03025 -0.00010 0.00000 -0.00012 -0.00012 2.03014 R23 2.02996 0.00010 0.00000 -0.00005 -0.00004 2.02992 R24 2.03332 0.00003 0.00000 0.00005 0.00005 2.03337 A1 2.06306 0.00008 0.00000 -0.00037 -0.00034 2.06272 A2 2.06296 -0.00003 0.00000 -0.00006 -0.00007 2.06289 A3 1.52511 -0.00005 0.00000 -0.01601 -0.01603 1.50908 A4 1.51643 -0.00007 0.00000 0.00071 0.00074 1.51716 A5 2.10308 -0.00005 0.00000 0.00018 0.00014 2.10322 A6 1.86225 0.00003 0.00000 0.00612 0.00601 1.86827 A7 1.86420 -0.00003 0.00000 0.00283 0.00278 1.86698 A8 0.95481 -0.00006 0.00000 0.00196 0.00200 0.95681 A9 2.07654 -0.00003 0.00000 0.00057 0.00060 2.07714 A10 2.07207 0.00024 0.00000 0.00564 0.00564 2.07770 A11 1.78282 -0.00013 0.00000 -0.00875 -0.00885 1.77397 A12 1.98665 -0.00011 0.00000 -0.00083 -0.00088 1.98577 A13 1.49075 0.00003 0.00000 0.00538 0.00541 1.49616 A14 2.13842 -0.00007 0.00000 0.00278 0.00273 2.14115 A15 1.27978 -0.00006 0.00000 0.00481 0.00474 1.28453 A16 2.07537 -0.00007 0.00000 -0.00119 -0.00113 2.07424 A17 2.07700 0.00004 0.00000 0.00015 0.00015 2.07715 A18 1.77720 0.00000 0.00000 0.00179 0.00170 1.77889 A19 1.98581 0.00002 0.00000 0.00102 0.00097 1.98679 A20 2.13881 0.00009 0.00000 0.00179 0.00171 2.14051 A21 1.75763 -0.00004 0.00000 -0.00354 -0.00350 1.75413 A22 1.49952 -0.00004 0.00000 -0.01112 -0.01107 1.48845 A23 1.51512 -0.00009 0.00000 -0.00350 -0.00349 1.51163 A24 1.86689 0.00011 0.00000 0.00062 0.00055 1.86744 A25 2.06371 -0.00017 0.00000 -0.00222 -0.00223 2.06148 A26 2.06142 0.00008 0.00000 0.00214 0.00216 2.06358 A27 2.10230 0.00011 0.00000 0.00185 0.00182 2.10413 A28 1.77865 -0.00002 0.00000 -0.00276 -0.00284 1.77581 A29 1.75426 0.00000 0.00000 0.00114 0.00116 1.75541 A30 0.76068 -0.00004 0.00000 0.00001 0.00000 0.76068 A31 2.22267 -0.00004 0.00000 -0.00183 -0.00197 2.22071 A32 1.52248 0.00002 0.00000 -0.00537 -0.00533 1.51715 A33 1.43194 0.00009 0.00000 0.00952 0.00957 1.44151 A34 1.48846 -0.00006 0.00000 0.00703 0.00706 1.49552 A35 2.14023 0.00007 0.00000 0.00414 0.00407 2.14430 A36 2.07647 0.00003 0.00000 0.00081 0.00082 2.07729 A37 2.07639 -0.00010 0.00000 -0.00328 -0.00322 2.07317 A38 1.98556 0.00005 0.00000 0.00185 0.00178 1.98734 A39 1.27693 0.00003 0.00000 0.00709 0.00702 1.28395 A40 1.77495 0.00005 0.00000 0.00439 0.00429 1.77924 A41 1.75501 -0.00001 0.00000 -0.00030 -0.00027 1.75474 A42 1.57281 0.00005 0.00000 0.01203 0.01198 1.58479 A43 2.14665 -0.00002 0.00000 -0.00756 -0.00760 2.13905 A44 1.49602 -0.00001 0.00000 -0.00703 -0.00697 1.48905 A45 2.07468 -0.00008 0.00000 -0.00022 -0.00018 2.07450 A46 2.07753 -0.00002 0.00000 -0.00103 -0.00102 2.07650 A47 1.98527 0.00008 0.00000 0.00206 0.00203 1.98730 A48 1.28221 -0.00001 0.00000 -0.00329 -0.00335 1.27886 D1 -0.31053 0.00000 0.00000 -0.00847 -0.00845 -0.31898 D2 -2.86045 -0.00013 0.00000 -0.01794 -0.01796 -2.87841 D3 1.60268 -0.00010 0.00000 -0.01690 -0.01689 1.58579 D4 -3.09864 0.00000 0.00000 -0.00766 -0.00760 -3.10624 D5 0.63463 -0.00014 0.00000 -0.01713 -0.01711 0.61752 D6 -1.18543 -0.00011 0.00000 -0.01609 -0.01604 -1.20147 D7 -1.97799 0.00004 0.00000 -0.01265 -0.01263 -1.99061 D8 1.75528 -0.00010 0.00000 -0.02212 -0.02214 1.73314 D9 -0.06478 -0.00007 0.00000 -0.02109 -0.02107 -0.08585 D10 2.87155 -0.00002 0.00000 -0.00299 -0.00297 2.86857 D11 0.31658 -0.00001 0.00000 -0.00328 -0.00328 0.31330 D12 -1.59377 0.00002 0.00000 -0.00022 -0.00021 -1.59398 D13 -0.62352 0.00001 0.00000 -0.00386 -0.00388 -0.62739 D14 3.10470 0.00002 0.00000 -0.00415 -0.00419 3.10052 D15 1.19435 0.00005 0.00000 -0.00109 -0.00111 1.19324 D16 -1.73278 -0.00010 0.00000 -0.02047 -0.02049 -1.75326 D17 1.99544 -0.00009 0.00000 -0.02076 -0.02080 1.97465 D18 0.08509 -0.00006 0.00000 -0.01769 -0.01772 0.06737 D19 -3.09878 -0.00001 0.00000 0.00976 0.00977 -3.08900 D20 1.11258 0.00004 0.00000 0.01462 0.01462 1.12721 D21 1.64791 0.00004 0.00000 -0.00238 -0.00237 1.64554 D22 3.08419 -0.00001 0.00000 0.01775 0.01776 3.10194 D23 -1.13001 0.00006 0.00000 0.01821 0.01826 -1.11176 D24 -1.64571 -0.00001 0.00000 -0.00246 -0.00246 -1.64818 D25 -1.38945 0.00012 0.00000 0.00531 0.00537 -1.38408 D26 2.31474 -0.00002 0.00000 -0.00401 -0.00400 2.31074 D27 0.56509 0.00006 0.00000 -0.01203 -0.01202 0.55307 D28 0.94890 0.00004 0.00000 0.01995 0.01987 0.96877 D29 3.09326 0.00007 0.00000 0.02026 0.02018 3.11344 D30 -3.10422 0.00000 0.00000 0.01465 0.01464 -3.08958 D31 1.11164 -0.00007 0.00000 0.01345 0.01342 1.12506 D32 -0.96974 0.00007 0.00000 0.01972 0.01971 -0.95003 D33 -3.11422 0.00007 0.00000 0.01938 0.01939 -3.09483 D34 -3.11542 0.00004 0.00000 0.02023 0.02024 -3.09518 D35 1.02330 0.00004 0.00000 0.01989 0.01992 1.04321 D36 1.59048 0.00004 0.00000 -0.00082 -0.00084 1.58964 D37 1.61519 0.00007 0.00000 -0.00975 -0.00976 1.60544 D38 -0.31650 0.00004 0.00000 -0.00072 -0.00072 -0.31721 D39 -2.87182 0.00007 0.00000 -0.00019 -0.00018 -2.87200 D40 -1.19211 -0.00003 0.00000 -0.00675 -0.00674 -1.19885 D41 -1.16740 -0.00001 0.00000 -0.01567 -0.01565 -1.18305 D42 -3.09909 -0.00003 0.00000 -0.00665 -0.00661 -3.10571 D43 0.62877 -0.00001 0.00000 -0.00611 -0.00607 0.62269 D44 0.08695 -0.00010 0.00000 -0.02031 -0.02032 0.06663 D45 0.50648 -0.00010 0.00000 -0.01691 -0.01696 0.48952 D46 -1.73682 -0.00008 0.00000 -0.01606 -0.01607 -1.75289 D47 1.99285 -0.00009 0.00000 -0.01821 -0.01824 1.97461 D48 -1.58100 -0.00008 0.00000 -0.01727 -0.01725 -1.59825 D49 -1.16147 -0.00008 0.00000 -0.01386 -0.01389 -1.17536 D50 2.87841 -0.00006 0.00000 -0.01301 -0.01300 2.86541 D51 0.32490 -0.00007 0.00000 -0.01516 -0.01517 0.30973 D52 1.20206 -0.00006 0.00000 -0.01222 -0.01223 1.18983 D53 1.62159 -0.00006 0.00000 -0.00882 -0.00887 1.61271 D54 -0.62171 -0.00004 0.00000 -0.00797 -0.00798 -0.62969 D55 3.10796 -0.00004 0.00000 -0.01012 -0.01015 3.09781 D56 0.85582 0.00001 0.00000 0.00322 0.00307 0.85889 D57 0.56465 0.00006 0.00000 -0.01161 -0.01168 0.55298 D58 -1.38731 0.00003 0.00000 0.00056 0.00052 -1.38679 D59 2.31154 0.00005 0.00000 0.00129 0.00124 2.31277 D60 -0.55158 0.00004 0.00000 -0.01281 -0.01272 -0.56430 D61 1.38825 0.00003 0.00000 -0.00182 -0.00183 1.38642 D62 -2.31185 0.00001 0.00000 -0.00072 -0.00071 -2.31256 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.037328 0.001800 NO RMS Displacement 0.010702 0.001200 NO Predicted change in Energy=-2.578357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031210 0.647805 0.645888 2 1 0 0.056806 1.718826 0.546924 3 6 0 -1.190296 0.003618 0.492836 4 1 0 -2.096644 0.576608 0.578646 5 1 0 -1.288285 -1.014001 0.823116 6 6 0 1.221250 -0.053342 0.499860 7 1 0 1.268144 -1.071191 0.839995 8 1 0 2.153411 0.477168 0.585719 9 6 0 -0.007783 -1.108253 -1.633212 10 1 0 -0.042758 -2.179370 -1.538559 11 6 0 -1.193639 -0.398881 -1.486763 12 1 0 -2.129411 -0.921465 -1.580470 13 1 0 -1.230451 0.621714 -1.820165 14 6 0 1.217795 -0.474631 -1.476611 15 1 0 1.324224 0.539334 -1.814888 16 1 0 2.119344 -1.056703 -1.555352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.389417 2.121350 0.000000 4 H 2.130106 2.437829 1.075708 0.000000 5 H 2.129337 3.058413 1.074353 1.800901 0.000000 6 C 1.388930 2.121019 2.412228 3.378086 2.706497 7 H 2.126648 3.055720 2.705487 3.755708 2.557124 8 H 2.129900 2.437001 3.378350 4.251224 3.758353 9 C 2.877422 3.570650 2.674822 3.477702 2.771663 10 H 3.573542 4.422113 3.195128 4.036883 2.913234 11 C 2.672828 3.191266 2.020106 2.456199 2.392253 12 H 3.476717 4.034412 2.456890 2.628132 2.548192 13 H 2.770178 2.909260 2.394499 2.550807 3.108994 14 C 2.678218 3.202163 3.147435 4.039145 3.443851 15 H 2.781919 2.928431 3.454764 4.175253 4.024565 16 H 3.480102 4.046874 4.033989 4.999621 4.155824 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.075982 1.801602 0.000000 9 C 2.678312 2.783184 3.479652 0.000000 10 H 3.205131 2.933265 4.048816 1.075860 0.000000 11 C 3.146070 3.453430 4.033037 1.389572 2.120696 12 H 4.038358 4.174260 4.999111 2.130488 2.436843 13 H 3.442245 4.023102 4.154478 2.126653 3.055485 14 C 2.020875 2.392714 2.456523 1.388540 2.121078 15 H 2.391637 3.105695 2.540537 2.126451 3.055545 16 H 2.457072 2.542132 2.634028 2.129176 2.436258 11 12 13 14 15 11 C 0.000000 12 H 1.075892 0.000000 13 H 1.074303 1.801939 0.000000 14 C 2.412645 3.378497 2.704424 0.000000 15 H 2.706945 3.757191 2.556008 1.074190 0.000000 16 H 3.378357 4.250982 3.756107 1.076010 1.801918 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 1.411296 0.006353 0.278530 2 1 0 1.800479 0.004514 1.281559 3 6 0 0.983179 -1.200117 -0.261494 4 1 0 1.312703 -2.119594 0.189198 5 1 0 0.824621 -1.269921 -1.321787 6 6 0 0.971604 1.212067 -0.252555 7 1 0 0.822215 1.287189 -1.313661 8 1 0 1.287975 2.131515 0.208164 9 6 0 -1.411888 -0.009288 -0.277301 10 1 0 -1.805003 -0.016861 -1.278739 11 6 0 -0.968139 -1.211020 0.261064 12 1 0 -1.288009 -2.134344 -0.189158 13 1 0 -0.811467 -1.276072 1.321889 14 6 0 -0.985296 1.201547 0.251794 15 1 0 -0.835497 1.279807 1.312605 16 1 0 -1.312557 2.116514 -0.210302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902411 4.0356709 2.4724544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7816092495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619313084 A.U. after 13 cycles Convg = 0.7459D-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 0.000001909 -0.000124133 0.000360515 2 1 -0.000085853 -0.000033239 0.000082854 3 6 0.000005663 0.000183573 -0.000658125 4 1 -0.000166033 0.000167629 -0.000004283 5 1 0.000272512 0.000181355 0.000212545 6 6 0.000035210 -0.000042984 0.000179725 7 1 0.000033513 -0.000076138 -0.000107760 8 1 -0.000002958 -0.000016270 0.000052959 9 6 -0.000634254 -0.000528247 -0.000123933 10 1 0.000101313 -0.000017765 0.000099870 11 6 0.000339001 -0.000032224 -0.000032366 12 1 -0.000052485 -0.000017520 -0.000024843 13 1 -0.000194564 0.000000910 0.000116345 14 6 0.000243420 0.000179644 -0.000141891 15 1 0.000078167 0.000075607 0.000097480 16 1 0.000025439 0.000099800 -0.000109090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658125 RMS 0.000200905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446323 RMS 0.000078396 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 8 9 10 11 12 13 14 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 --- -0.03699 0.00340 0.00791 0.01177 0.01269 Eigenvalues --- 0.01381 0.01521 0.01641 0.01679 0.01715 Eigenvalues --- 0.01821 0.01983 0.02074 0.02337 0.02596 Eigenvalues --- 0.02981 0.03345 0.04226 0.05035 0.05398 Eigenvalues --- 0.06367 0.06874 0.07689 0.08310 0.09276 Eigenvalues --- 0.10316 0.10826 0.11246 0.25444 0.26698 Eigenvalues --- 0.28430 0.29796 0.31794 0.34602 0.37547 Eigenvalues --- 0.38930 0.39795 0.40219 0.40258 0.40382 Eigenvalues --- 0.41908 0.46914 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.39303 0.37869 0.27914 0.17076 0.15499 D16 R16 D8 R12 A14 1 -0.14752 -0.14630 -0.13906 0.13866 -0.13101 RFO step: Lambda0=2.644128248D-07 Lambda=-1.90058011D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498623 RMS(Int)= 0.00002124 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00004 0.00000 -0.00008 -0.00008 2.03305 R2 2.62562 -0.00017 0.00000 -0.00035 -0.00033 2.62529 R3 2.62470 0.00007 0.00000 0.00061 0.00062 2.62532 R4 5.23488 0.00013 0.00000 0.01268 0.01266 5.24754 R5 5.25706 0.00006 0.00000 -0.00960 -0.00961 5.24745 R6 2.03279 0.00016 0.00000 0.00053 0.00054 2.03333 R7 2.03023 0.00000 0.00000 -0.00021 -0.00021 2.03002 R8 3.81745 -0.00004 0.00000 0.00088 0.00087 3.81832 R9 4.52495 -0.00014 0.00000 -0.00420 -0.00420 4.52075 R10 4.64154 0.00006 0.00000 0.00196 0.00196 4.64350 R11 5.23768 -0.00008 0.00000 0.00995 0.00994 5.24763 R12 4.52070 0.00001 0.00000 -0.00009 -0.00008 4.52063 R13 2.02995 0.00001 0.00000 0.00006 0.00007 2.03001 R14 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R15 3.81890 0.00011 0.00000 -0.00069 -0.00070 3.81820 R16 4.51954 0.00004 0.00000 0.00130 0.00131 4.52085 R17 4.52157 0.00001 0.00000 -0.00068 -0.00067 4.52090 R18 2.03308 0.00002 0.00000 -0.00002 -0.00002 2.03306 R19 2.62591 -0.00001 0.00000 -0.00062 -0.00061 2.62530 R20 2.62396 0.00045 0.00000 0.00135 0.00135 2.62531 R21 2.03314 0.00006 0.00000 0.00018 0.00018 2.03332 R22 2.03014 0.00004 0.00000 -0.00011 -0.00011 2.03003 R23 2.02992 -0.00001 0.00000 0.00011 0.00011 2.03003 R24 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 A1 2.06272 -0.00009 0.00000 0.00015 0.00015 2.06287 A2 2.06289 0.00002 0.00000 -0.00007 -0.00007 2.06282 A3 1.50908 0.00002 0.00000 0.00623 0.00623 1.51531 A4 1.51716 0.00002 0.00000 -0.00198 -0.00198 1.51519 A5 2.10322 0.00006 0.00000 -0.00007 -0.00008 2.10315 A6 1.86827 0.00000 0.00000 -0.00181 -0.00183 1.86644 A7 1.86698 0.00004 0.00000 -0.00057 -0.00058 1.86640 A8 0.95681 0.00006 0.00000 -0.00034 -0.00033 0.95648 A9 2.07714 0.00004 0.00000 -0.00004 -0.00003 2.07711 A10 2.07770 -0.00024 0.00000 -0.00286 -0.00285 2.07485 A11 1.77397 0.00012 0.00000 0.00365 0.00363 1.77760 A12 1.98577 0.00012 0.00000 0.00074 0.00073 1.98649 A13 1.49616 -0.00004 0.00000 -0.00322 -0.00321 1.49294 A14 2.14115 0.00007 0.00000 -0.00041 -0.00042 2.14074 A15 1.28453 0.00005 0.00000 -0.00259 -0.00261 1.28192 A16 2.07424 0.00007 0.00000 0.00050 0.00051 2.07475 A17 2.07715 -0.00004 0.00000 -0.00007 -0.00007 2.07709 A18 1.77889 -0.00002 0.00000 -0.00128 -0.00130 1.77759 A19 1.98679 -0.00001 0.00000 -0.00029 -0.00030 1.98649 A20 2.14051 -0.00006 0.00000 0.00047 0.00045 2.14097 A21 1.75413 0.00003 0.00000 0.00114 0.00114 1.75528 A22 1.48845 0.00001 0.00000 0.00457 0.00458 1.49303 A23 1.51163 0.00011 0.00000 0.00368 0.00368 1.51531 A24 1.86744 -0.00014 0.00000 -0.00098 -0.00100 1.86644 A25 2.06148 0.00017 0.00000 0.00132 0.00133 2.06281 A26 2.06358 -0.00005 0.00000 -0.00073 -0.00073 2.06285 A27 2.10413 -0.00013 0.00000 -0.00094 -0.00095 2.10317 A28 1.77581 0.00004 0.00000 0.00185 0.00183 1.77764 A29 1.75541 0.00001 0.00000 -0.00006 -0.00006 1.75535 A30 0.76068 0.00006 0.00000 0.00008 0.00007 0.76076 A31 2.22071 0.00008 0.00000 0.00160 0.00157 2.22228 A32 1.51715 -0.00002 0.00000 0.00273 0.00274 1.51989 A33 1.44151 -0.00010 0.00000 -0.00593 -0.00592 1.43558 A34 1.49552 0.00007 0.00000 -0.00254 -0.00253 1.49299 A35 2.14430 -0.00007 0.00000 -0.00347 -0.00348 2.14082 A36 2.07729 -0.00004 0.00000 -0.00018 -0.00018 2.07711 A37 2.07317 0.00012 0.00000 0.00151 0.00152 2.07469 A38 1.98734 -0.00007 0.00000 -0.00079 -0.00081 1.98654 A39 1.28395 -0.00002 0.00000 -0.00201 -0.00203 1.28192 A40 1.77924 -0.00004 0.00000 -0.00164 -0.00167 1.77758 A41 1.75474 0.00001 0.00000 0.00048 0.00049 1.75523 A42 1.58479 -0.00004 0.00000 -0.00532 -0.00533 1.57946 A43 2.13905 -0.00003 0.00000 0.00188 0.00187 2.14091 A44 1.48905 0.00001 0.00000 0.00392 0.00393 1.49298 A45 2.07450 0.00008 0.00000 0.00020 0.00021 2.07471 A46 2.07650 0.00002 0.00000 0.00062 0.00062 2.07712 A47 1.98730 -0.00007 0.00000 -0.00075 -0.00075 1.98655 A48 1.27886 0.00003 0.00000 0.00306 0.00305 1.28191 D1 -0.31898 -0.00001 0.00000 0.00358 0.00358 -0.31540 D2 -2.87841 0.00011 0.00000 0.00733 0.00733 -2.87109 D3 1.58579 0.00008 0.00000 0.00660 0.00660 1.59238 D4 -3.10624 0.00000 0.00000 0.00357 0.00359 -3.10265 D5 0.61752 0.00012 0.00000 0.00733 0.00733 0.62485 D6 -1.20147 0.00009 0.00000 0.00659 0.00660 -1.19486 D7 -1.99061 0.00000 0.00000 0.00692 0.00692 -1.98369 D8 1.73314 0.00012 0.00000 0.01067 0.01067 1.74381 D9 -0.08585 0.00009 0.00000 0.00993 0.00994 -0.07591 D10 2.86857 0.00004 0.00000 0.00240 0.00241 2.87098 D11 0.31330 0.00000 0.00000 0.00223 0.00223 0.31553 D12 -1.59398 -0.00001 0.00000 0.00172 0.00173 -1.59226 D13 -0.62739 0.00001 0.00000 0.00245 0.00245 -0.62495 D14 3.10052 -0.00003 0.00000 0.00228 0.00227 3.10279 D15 1.19324 -0.00004 0.00000 0.00177 0.00177 1.19501 D16 -1.75326 0.00010 0.00000 0.00946 0.00946 -1.74381 D17 1.97465 0.00006 0.00000 0.00929 0.00928 1.98393 D18 0.06737 0.00005 0.00000 0.00878 0.00878 0.07614 D19 -3.08900 -0.00001 0.00000 -0.00592 -0.00591 -3.09492 D20 1.12721 -0.00004 0.00000 -0.00774 -0.00774 1.11946 D21 1.64554 -0.00001 0.00000 0.00088 0.00088 1.64642 D22 3.10194 0.00004 0.00000 -0.00723 -0.00723 3.09471 D23 -1.11176 -0.00004 0.00000 -0.00790 -0.00789 -1.11965 D24 -1.64818 0.00006 0.00000 0.00179 0.00179 -1.64639 D25 -1.38408 -0.00014 0.00000 -0.00244 -0.00242 -1.38650 D26 2.31074 -0.00001 0.00000 0.00130 0.00130 2.31204 D27 0.55307 -0.00009 0.00000 0.00523 0.00524 0.55830 D28 0.96877 -0.00002 0.00000 -0.00939 -0.00940 0.95937 D29 3.11344 -0.00005 0.00000 -0.00895 -0.00897 3.10447 D30 -3.08958 0.00005 0.00000 -0.00540 -0.00540 -3.09498 D31 1.12506 0.00008 0.00000 -0.00569 -0.00569 1.11937 D32 -0.95003 -0.00005 0.00000 -0.00958 -0.00959 -0.95962 D33 -3.09483 -0.00006 0.00000 -0.00984 -0.00984 -3.10467 D34 -3.09518 -0.00002 0.00000 -0.00948 -0.00947 -3.10465 D35 1.04321 -0.00003 0.00000 -0.00973 -0.00973 1.03348 D36 1.58964 -0.00001 0.00000 0.00278 0.00277 1.59241 D37 1.60544 -0.00004 0.00000 0.00709 0.00709 1.61253 D38 -0.31721 -0.00003 0.00000 0.00171 0.00171 -0.31551 D39 -2.87200 -0.00002 0.00000 0.00099 0.00099 -2.87100 D40 -1.19885 0.00004 0.00000 0.00403 0.00403 -1.19482 D41 -1.18305 0.00001 0.00000 0.00834 0.00835 -1.17470 D42 -3.10571 0.00002 0.00000 0.00296 0.00297 -3.10274 D43 0.62269 0.00002 0.00000 0.00225 0.00225 0.62495 D44 0.06663 0.00008 0.00000 0.00950 0.00950 0.07613 D45 0.48952 0.00008 0.00000 0.00775 0.00774 0.49725 D46 -1.75289 0.00011 0.00000 0.00915 0.00915 -1.74374 D47 1.97461 0.00008 0.00000 0.00926 0.00925 1.98386 D48 -1.59825 0.00004 0.00000 0.00595 0.00595 -1.59229 D49 -1.17536 0.00005 0.00000 0.00419 0.00419 -1.17118 D50 2.86541 0.00008 0.00000 0.00560 0.00560 2.87101 D51 0.30973 0.00004 0.00000 0.00570 0.00570 0.31543 D52 1.18983 0.00004 0.00000 0.00510 0.00510 1.19493 D53 1.61271 0.00004 0.00000 0.00335 0.00333 1.61605 D54 -0.62969 0.00007 0.00000 0.00475 0.00474 -0.62495 D55 3.09781 0.00003 0.00000 0.00485 0.00485 3.10266 D56 0.85889 0.00000 0.00000 -0.00103 -0.00107 0.85782 D57 0.55298 -0.00007 0.00000 0.00534 0.00532 0.55829 D58 -1.38679 -0.00006 0.00000 0.00023 0.00023 -1.38656 D59 2.31277 -0.00006 0.00000 -0.00059 -0.00060 2.31217 D60 -0.56430 -0.00004 0.00000 0.00616 0.00618 -0.55813 D61 1.38642 -0.00005 0.00000 0.00018 0.00018 1.38660 D62 -2.31256 0.00001 0.00000 0.00050 0.00050 -2.31206 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.017813 0.001800 NO RMS Displacement 0.004988 0.001200 NO Predicted change in Energy=-9.399138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033046 0.647881 0.646752 2 1 0 0.063094 1.718968 0.550248 3 6 0 -1.190632 0.008892 0.490875 4 1 0 -2.094965 0.586034 0.573645 5 1 0 -1.291990 -1.006736 0.825866 6 6 0 1.220733 -0.057834 0.500460 7 1 0 1.263038 -1.077402 0.836133 8 1 0 2.154894 0.468437 0.590674 9 6 0 -0.006381 -1.109463 -1.633397 10 1 0 -0.036314 -2.180560 -1.536926 11 6 0 -1.194144 -0.403900 -1.487074 12 1 0 -2.128254 -0.930259 -1.577276 13 1 0 -1.236509 0.615687 -1.822711 14 6 0 1.217252 -0.470366 -1.477478 15 1 0 1.318407 0.545266 -1.812540 16 1 0 2.121643 -1.047408 -1.560287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389242 2.121253 0.000000 4 H 2.130164 2.437480 1.075993 0.000000 5 H 2.127337 3.056417 1.074241 1.801472 0.000000 6 C 1.389258 2.121234 2.412308 3.378428 2.705565 7 H 2.127286 3.056351 2.705501 3.756608 2.556026 8 H 2.130160 2.437434 3.378415 4.251520 3.756655 9 C 2.879044 3.573955 2.676883 3.479644 2.776925 10 H 3.573981 4.424082 3.199708 4.043092 2.921878 11 C 2.676837 3.199672 2.020568 2.457236 2.392212 12 H 3.479662 4.043114 2.457313 2.631865 2.545639 13 H 2.776878 2.921837 2.392276 2.545653 3.106492 14 C 2.676785 3.199522 3.146746 4.036566 3.448098 15 H 2.776832 2.921670 3.447998 4.164930 4.022942 16 H 3.479549 4.042872 4.036608 5.000158 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075991 1.801465 0.000000 9 C 2.676766 2.776874 3.479564 0.000000 10 H 3.199543 2.921760 4.042927 1.075849 0.000000 11 C 3.146695 3.447991 4.036591 1.389249 2.121221 12 H 4.036562 4.164980 5.000172 2.130167 2.437436 13 H 3.448013 4.022901 4.165059 2.127251 3.056327 14 C 2.020504 2.392360 2.457189 1.389256 2.121255 15 H 2.392329 3.106700 2.545790 2.127272 3.056363 16 H 2.457147 2.545767 2.631640 2.130183 2.437489 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074246 1.801499 0.000000 14 C 2.412331 3.378443 2.705483 0.000000 15 H 2.705505 3.756594 2.555906 1.074247 0.000000 16 H 3.378447 4.251545 3.756585 1.075991 1.801507 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 -1.412480 -0.000165 0.277693 2 1 0 -1.804331 -0.000294 1.279639 3 6 0 -0.977269 1.206067 -0.256713 4 1 0 -1.301053 2.125614 0.198652 5 1 0 -0.822965 1.278033 -1.317376 6 6 0 -0.976929 -1.206241 -0.256829 7 1 0 -0.822720 -1.277993 -1.317515 8 1 0 -1.300577 -2.125905 0.198391 9 6 0 1.412492 0.000122 -0.277670 10 1 0 1.804376 0.000135 -1.279606 11 6 0 0.976982 1.206269 0.256701 12 1 0 1.300658 2.125881 -0.198603 13 1 0 0.822733 1.278081 1.317386 14 6 0 0.977196 -1.206062 0.256814 15 1 0 0.822956 -1.277825 1.317505 16 1 0 1.300970 -2.125664 -0.198443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907699 4.0335540 2.4716200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7589838846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322471 A.U. after 14 cycles Convg = 0.8299D-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 -0.000005811 -0.000002018 0.000011853 2 1 -0.000004284 0.000002326 -0.000003126 3 6 -0.000017847 -0.000008890 -0.000008967 4 1 0.000002506 0.000001588 -0.000000324 5 1 0.000008805 0.000004832 0.000008742 6 6 0.000016940 -0.000004099 -0.000014233 7 1 -0.000001526 -0.000004209 -0.000003436 8 1 0.000000481 0.000002443 -0.000001363 9 6 -0.000015954 -0.000019614 -0.000001727 10 1 0.000003933 -0.000001898 0.000003866 11 6 0.000007511 0.000023483 -0.000018359 12 1 -0.000000448 -0.000000518 0.000005675 13 1 -0.000006026 -0.000003741 0.000001169 14 6 0.000009459 0.000016315 0.000023317 15 1 0.000004415 -0.000005189 0.000003065 16 1 -0.000002156 -0.000000810 -0.000006154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023483 RMS 0.000009271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014288 RMS 0.000002894 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00375 0.00766 0.01174 0.01278 Eigenvalues --- 0.01330 0.01415 0.01636 0.01678 0.01723 Eigenvalues --- 0.01778 0.01982 0.02141 0.02269 0.02646 Eigenvalues --- 0.03026 0.03441 0.04247 0.05044 0.05412 Eigenvalues --- 0.06375 0.06910 0.07690 0.08319 0.09274 Eigenvalues --- 0.10362 0.10844 0.11253 0.25487 0.26712 Eigenvalues --- 0.28455 0.29798 0.31805 0.34611 0.37562 Eigenvalues --- 0.38930 0.39804 0.40221 0.40258 0.40387 Eigenvalues --- 0.41907 0.46926 Eigenvectors required to have negative eigenvalues: R15 R8 R10 A20 R9 1 -0.40715 0.36878 0.26989 0.17089 0.16137 R16 D16 D8 D10 R12 1 -0.16029 -0.15075 -0.13645 -0.13337 0.13311 RFO step: Lambda0=1.214387802D-09 Lambda=-1.64626353D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006561 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62529 0.00000 0.00000 0.00002 0.00002 2.62531 R3 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R4 5.24754 0.00000 0.00000 0.00001 0.00001 5.24755 R5 5.24745 0.00000 0.00000 0.00009 0.00009 5.24755 R6 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R7 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R8 3.81832 0.00000 0.00000 -0.00019 -0.00019 3.81813 R9 4.52075 0.00000 0.00000 0.00002 0.00002 4.52076 R10 4.64350 0.00000 0.00000 -0.00016 -0.00016 4.64334 R11 5.24763 0.00000 0.00000 -0.00010 -0.00010 5.24753 R12 4.52063 0.00000 0.00000 0.00015 0.00015 4.52078 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R16 4.52085 -0.00001 0.00000 -0.00007 -0.00007 4.52077 R17 4.52090 0.00000 0.00000 -0.00017 -0.00017 4.52073 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62530 0.00001 0.00000 0.00003 0.00003 2.62532 R20 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R21 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R22 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06282 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 1.51531 0.00000 0.00000 -0.00012 -0.00012 1.51519 A4 1.51519 0.00000 0.00000 0.00001 0.00001 1.51519 A5 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A6 1.86644 0.00000 0.00000 -0.00002 -0.00002 1.86641 A7 1.86640 0.00000 0.00000 0.00002 0.00002 1.86642 A8 0.95648 0.00000 0.00000 0.00003 0.00003 0.95650 A9 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07708 A10 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A11 1.77760 0.00000 0.00000 0.00001 0.00001 1.77761 A12 1.98649 0.00001 0.00000 0.00004 0.00004 1.98653 A13 1.49294 0.00000 0.00000 0.00001 0.00001 1.49296 A14 2.14074 0.00000 0.00000 0.00019 0.00019 2.14092 A15 1.28192 0.00000 0.00000 -0.00007 -0.00007 1.28185 A16 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A17 2.07709 0.00000 0.00000 0.00000 0.00000 2.07708 A18 1.77759 0.00000 0.00000 0.00001 0.00001 1.77760 A19 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.14097 0.00000 0.00000 -0.00005 -0.00005 2.14092 A21 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A22 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49298 A23 1.51531 0.00000 0.00000 -0.00010 -0.00010 1.51520 A24 1.86644 0.00000 0.00000 -0.00004 -0.00004 1.86640 A25 2.06281 0.00001 0.00000 0.00003 0.00003 2.06284 A26 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A27 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A28 1.77764 0.00000 0.00000 -0.00005 -0.00005 1.77760 A29 1.75535 0.00000 0.00000 -0.00011 -0.00011 1.75524 A30 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A31 2.22228 0.00000 0.00000 -0.00003 -0.00003 2.22225 A32 1.51989 0.00000 0.00000 -0.00012 -0.00012 1.51978 A33 1.43558 0.00000 0.00000 0.00010 0.00010 1.43568 A34 1.49299 0.00000 0.00000 -0.00004 -0.00004 1.49295 A35 2.14082 0.00000 0.00000 0.00009 0.00009 2.14091 A36 2.07711 0.00000 0.00000 -0.00002 -0.00002 2.07709 A37 2.07469 0.00001 0.00000 0.00007 0.00007 2.07476 A38 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 A39 1.28192 0.00000 0.00000 -0.00007 -0.00007 1.28185 A40 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A41 1.75523 0.00000 0.00000 0.00006 0.00006 1.75529 A42 1.57946 0.00000 0.00000 0.00007 0.00007 1.57953 A43 2.14091 0.00000 0.00000 0.00003 0.00003 2.14094 A44 1.49298 0.00000 0.00000 0.00000 0.00000 1.49298 A45 2.07471 0.00000 0.00000 0.00002 0.00002 2.07473 A46 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07708 A47 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A48 1.28191 0.00000 0.00000 -0.00008 -0.00008 1.28183 D1 -0.31540 0.00000 0.00000 -0.00014 -0.00014 -0.31554 D2 -2.87109 0.00000 0.00000 0.00005 0.00005 -2.87104 D3 1.59238 0.00000 0.00000 -0.00015 -0.00015 1.59224 D4 -3.10265 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D5 0.62485 0.00000 0.00000 0.00015 0.00015 0.62500 D6 -1.19486 0.00000 0.00000 -0.00004 -0.00004 -1.19490 D7 -1.98369 0.00000 0.00000 -0.00012 -0.00012 -1.98381 D8 1.74381 0.00000 0.00000 0.00007 0.00007 1.74388 D9 -0.07591 0.00000 0.00000 -0.00012 -0.00012 -0.07603 D10 2.87098 0.00000 0.00000 0.00006 0.00006 2.87104 D11 0.31553 0.00000 0.00000 0.00002 0.00002 0.31555 D12 -1.59226 0.00000 0.00000 0.00002 0.00002 -1.59224 D13 -0.62495 0.00000 0.00000 -0.00006 -0.00006 -0.62500 D14 3.10279 0.00000 0.00000 -0.00010 -0.00010 3.10269 D15 1.19501 0.00000 0.00000 -0.00010 -0.00010 1.19490 D16 -1.74381 0.00000 0.00000 -0.00007 -0.00007 -1.74387 D17 1.98393 0.00000 0.00000 -0.00011 -0.00011 1.98382 D18 0.07614 0.00000 0.00000 -0.00011 -0.00011 0.07603 D19 -3.09492 0.00000 0.00000 0.00006 0.00006 -3.09486 D20 1.11946 0.00000 0.00000 0.00008 0.00008 1.11954 D21 1.64642 0.00000 0.00000 -0.00004 -0.00004 1.64638 D22 3.09471 0.00000 0.00000 0.00013 0.00013 3.09484 D23 -1.11965 0.00000 0.00000 0.00008 0.00008 -1.11957 D24 -1.64639 0.00000 0.00000 -0.00002 -0.00002 -1.64641 D25 -1.38650 0.00000 0.00000 -0.00011 -0.00011 -1.38661 D26 2.31204 0.00000 0.00000 0.00009 0.00009 2.31213 D27 0.55830 0.00000 0.00000 -0.00006 -0.00006 0.55824 D28 0.95937 0.00000 0.00000 0.00014 0.00014 0.95951 D29 3.10447 0.00000 0.00000 0.00006 0.00006 3.10453 D30 -3.09498 0.00000 0.00000 0.00013 0.00013 -3.09485 D31 1.11937 0.00000 0.00000 0.00019 0.00019 1.11956 D32 -0.95962 0.00000 0.00000 0.00011 0.00011 -0.95951 D33 -3.10467 0.00000 0.00000 0.00013 0.00013 -3.10454 D34 -3.10465 0.00000 0.00000 0.00011 0.00011 -3.10454 D35 1.03348 0.00000 0.00000 0.00013 0.00013 1.03361 D36 1.59241 0.00000 0.00000 -0.00016 -0.00016 1.59225 D37 1.61253 0.00000 0.00000 -0.00022 -0.00022 1.61231 D38 -0.31551 0.00000 0.00000 0.00001 0.00001 -0.31550 D39 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87104 D40 -1.19482 0.00000 0.00000 -0.00008 -0.00008 -1.19490 D41 -1.17470 0.00000 0.00000 -0.00014 -0.00014 -1.17484 D42 -3.10274 0.00000 0.00000 0.00009 0.00009 -3.10265 D43 0.62495 0.00000 0.00000 0.00005 0.00005 0.62499 D44 0.07613 0.00000 0.00000 -0.00010 -0.00010 0.07604 D45 0.49725 0.00000 0.00000 -0.00006 -0.00006 0.49720 D46 -1.74374 0.00000 0.00000 -0.00015 -0.00015 -1.74390 D47 1.98386 0.00000 0.00000 -0.00002 -0.00002 1.98385 D48 -1.59229 0.00000 0.00000 0.00006 0.00006 -1.59224 D49 -1.17118 0.00000 0.00000 0.00010 0.00010 -1.17108 D50 2.87101 0.00000 0.00000 0.00000 0.00000 2.87101 D51 0.31543 0.00000 0.00000 0.00014 0.00014 0.31557 D52 1.19493 0.00000 0.00000 -0.00001 -0.00001 1.19491 D53 1.61605 0.00000 0.00000 0.00003 0.00003 1.61607 D54 -0.62495 0.00000 0.00000 -0.00007 -0.00007 -0.62502 D55 3.10266 0.00000 0.00000 0.00006 0.00006 3.10272 D56 0.85782 0.00000 0.00000 0.00001 0.00001 0.85784 D57 0.55829 0.00000 0.00000 -0.00005 -0.00005 0.55824 D58 -1.38656 0.00000 0.00000 -0.00003 -0.00003 -1.38659 D59 2.31217 0.00000 0.00000 -0.00007 -0.00007 2.31210 D60 -0.55813 0.00000 0.00000 -0.00012 -0.00012 -0.55825 D61 1.38660 0.00000 0.00000 0.00002 0.00002 1.38662 D62 -2.31206 0.00000 0.00000 -0.00011 -0.00011 -2.31216 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-7.624228D-09 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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R10 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R11 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,8) 1.076 -DE/DX = 0.0 ! ! R15 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3923 -DE/DX = 0.0 ! ! R17 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R20 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1939 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1909 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8208 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8138 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5015 -DE/DX = 0.0 ! ! A6 A(3,1,15) 106.939 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.937 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8021 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0098 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8801 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.849 -DE/DX = 0.0 ! ! A12 A(4,3,5) 113.8176 -DE/DX = 0.0 ! ! A13 A(4,3,13) 85.5393 -DE/DX = 0.0 ! ! A14 A(5,3,13) 122.6551 -DE/DX = 0.0 ! ! A15 A(3,5,9) 73.4487 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.8744 -DE/DX = 0.0 ! ! A17 A(1,6,8) 119.0082 -DE/DX = 0.0 ! ! A18 A(1,6,14) 101.8486 -DE/DX = 0.0 ! ! A19 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A20 A(7,6,15) 122.6683 -DE/DX = 0.0 ! ! A21 A(8,6,14) 100.5699 -DE/DX = 0.0 ! ! A22 A(8,6,15) 85.5445 -DE/DX = 0.0 ! ! A23 A(5,9,10) 86.8206 -DE/DX = 0.0 ! ! A24 A(5,9,14) 106.9393 -DE/DX = 0.0 ! ! A25 A(10,9,11) 118.1902 -DE/DX = 0.0 ! ! A26 A(10,9,14) 118.1927 -DE/DX = 0.0 ! ! A27 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A28 A(3,11,9) 101.8514 -DE/DX = 0.0 ! ! A29 A(3,11,12) 100.5743 -DE/DX = 0.0 ! ! A30 A(4,11,5) 43.5881 -DE/DX = 0.0 ! ! A31 A(4,11,9) 127.327 -DE/DX = 0.0 ! ! A32 A(4,11,12) 87.0835 -DE/DX = 0.0 ! ! A33 A(4,11,13) 82.2528 -DE/DX = 0.0 ! ! A34 A(5,11,12) 85.5419 -DE/DX = 0.0 ! ! A35 A(5,11,13) 122.6599 -DE/DX = 0.0 ! ! A36 A(9,11,12) 119.0097 -DE/DX = 0.0 ! ! A37 A(9,11,13) 118.8712 -DE/DX = 0.0 ! ! A38 A(12,11,13) 113.8202 -DE/DX = 0.0 ! ! A39 A(1,13,11) 73.4485 -DE/DX = 0.0 ! ! A40 A(6,14,9) 101.8476 -DE/DX = 0.0 ! ! A41 A(6,14,16) 100.5671 -DE/DX = 0.0 ! ! A42 A(7,14,9) 90.4966 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6652 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.5415 -DE/DX = 0.0 ! ! A45 A(9,14,15) 118.8723 -DE/DX = 0.0 ! ! A46 A(9,14,16) 119.0104 -DE/DX = 0.0 ! ! A47 A(15,14,16) 113.8207 -DE/DX = 0.0 ! ! A48 A(1,15,14) 73.448 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.071 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5011 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7686 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8013 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4607 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -113.6571 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 99.9128 -DE/DX = 0.0 ! ! D9 D(15,1,3,11) -4.3493 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.495 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 18.0784 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) -91.2295 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -35.8068 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 177.7767 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) 68.4687 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -99.9127 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 113.6707 -DE/DX = 0.0 ! ! D18 D(13,1,6,14) 4.3628 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) -177.3257 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) 64.1406 -DE/DX = 0.0 ! ! D21 D(15,1,13,11) 94.3328 -DE/DX = 0.0 ! ! D22 D(2,1,15,14) 177.314 -DE/DX = 0.0 ! ! D23 D(3,1,15,14) -64.1511 -DE/DX = 0.0 ! ! D24 D(13,1,15,14) -94.331 -DE/DX = 0.0 ! ! D25 D(1,3,5,9) -79.4405 -DE/DX = 0.0 ! ! D26 D(4,3,5,9) 132.4702 -DE/DX = 0.0 ! ! D27 D(13,3,5,9) 31.9885 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) 54.9678 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) 177.8733 -DE/DX = 0.0 ! ! D30 D(3,5,9,10) -177.3293 -DE/DX = 0.0 ! ! D31 D(3,5,9,14) 64.1349 -DE/DX = 0.0 ! ! D32 D(1,6,14,9) -54.9822 -DE/DX = 0.0 ! ! D33 D(1,6,14,16) -177.8845 -DE/DX = 0.0 ! ! D34 D(8,6,14,9) -177.8835 -DE/DX = 0.0 ! ! D35 D(8,6,14,16) 59.2142 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) 91.2386 -DE/DX = 0.0 ! ! D37 D(10,9,11,4) 92.3911 -DE/DX = 0.0 ! ! D38 D(10,9,11,12) -18.0772 -DE/DX = 0.0 ! ! D39 D(10,9,11,13) -164.4965 -DE/DX = 0.0 ! ! D40 D(14,9,11,3) -68.4581 -DE/DX = 0.0 ! ! D41 D(14,9,11,4) -67.3056 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) -177.7738 -DE/DX = 0.0 ! ! D43 D(14,9,11,13) 35.8069 -DE/DX = 0.0 ! ! D44 D(5,9,14,6) 4.3622 -DE/DX = 0.0 ! ! D45 D(5,9,14,7) 28.4905 -DE/DX = 0.0 ! ! D46 D(5,9,14,15) -99.9092 -DE/DX = 0.0 ! ! D47 D(5,9,14,16) 113.667 -DE/DX = 0.0 ! ! D48 D(10,9,14,6) -91.2318 -DE/DX = 0.0 ! ! D49 D(10,9,14,7) -67.1035 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) 164.4969 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) 18.0731 -DE/DX = 0.0 ! ! D52 D(11,9,14,6) 68.4644 -DE/DX = 0.0 ! ! D53 D(11,9,14,7) 92.5927 -DE/DX = 0.0 ! ! D54 D(11,9,14,15) -35.807 -DE/DX = 0.0 ! ! D55 D(11,9,14,16) 177.7692 -DE/DX = 0.0 ! ! D56 D(4,11,13,1) 49.1497 -DE/DX = 0.0 ! ! D57 D(5,11,13,1) 31.9877 -DE/DX = 0.0 ! ! D58 D(9,11,13,1) -79.4441 -DE/DX = 0.0 ! ! D59 D(12,11,13,1) 132.4774 -DE/DX = 0.0 ! ! D60 D(7,14,15,1) -31.9784 -DE/DX = 0.0 ! ! D61 D(9,14,15,1) 79.4461 -DE/DX = 0.0 ! ! D62 D(16,14,15,1) -132.4711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033046 0.647881 0.646752 2 1 0 0.063094 1.718968 0.550248 3 6 0 -1.190632 0.008892 0.490875 4 1 0 -2.094965 0.586034 0.573645 5 1 0 -1.291990 -1.006736 0.825866 6 6 0 1.220733 -0.057834 0.500460 7 1 0 1.263038 -1.077402 0.836133 8 1 0 2.154894 0.468437 0.590674 9 6 0 -0.006381 -1.109463 -1.633397 10 1 0 -0.036314 -2.180560 -1.536926 11 6 0 -1.194144 -0.403900 -1.487074 12 1 0 -2.128254 -0.930259 -1.577276 13 1 0 -1.236509 0.615687 -1.822711 14 6 0 1.217252 -0.470366 -1.477478 15 1 0 1.318407 0.545266 -1.812540 16 1 0 2.121643 -1.047408 -1.560287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389242 2.121253 0.000000 4 H 2.130164 2.437480 1.075993 0.000000 5 H 2.127337 3.056417 1.074241 1.801472 0.000000 6 C 1.389258 2.121234 2.412308 3.378428 2.705565 7 H 2.127286 3.056351 2.705501 3.756608 2.556026 8 H 2.130160 2.437434 3.378415 4.251520 3.756655 9 C 2.879044 3.573955 2.676883 3.479644 2.776925 10 H 3.573981 4.424082 3.199708 4.043092 2.921878 11 C 2.676837 3.199672 2.020568 2.457236 2.392212 12 H 3.479662 4.043114 2.457313 2.631865 2.545639 13 H 2.776878 2.921837 2.392276 2.545653 3.106492 14 C 2.676785 3.199522 3.146746 4.036566 3.448098 15 H 2.776832 2.921670 3.447998 4.164930 4.022942 16 H 3.479549 4.042872 4.036608 5.000158 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075991 1.801465 0.000000 9 C 2.676766 2.776874 3.479564 0.000000 10 H 3.199543 2.921760 4.042927 1.075849 0.000000 11 C 3.146695 3.447991 4.036591 1.389249 2.121221 12 H 4.036562 4.164980 5.000172 2.130167 2.437436 13 H 3.448013 4.022901 4.165059 2.127251 3.056327 14 C 2.020504 2.392360 2.457189 1.389256 2.121255 15 H 2.392329 3.106700 2.545790 2.127272 3.056363 16 H 2.457147 2.545767 2.631640 2.130183 2.437489 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074246 1.801499 0.000000 14 C 2.412331 3.378443 2.705483 0.000000 15 H 2.705505 3.756594 2.555906 1.074247 0.000000 16 H 3.378447 4.251545 3.756585 1.075991 1.801507 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 -1.412480 -0.000165 0.277693 2 1 0 -1.804331 -0.000294 1.279639 3 6 0 -0.977269 1.206067 -0.256713 4 1 0 -1.301053 2.125614 0.198652 5 1 0 -0.822965 1.278033 -1.317376 6 6 0 -0.976929 -1.206241 -0.256829 7 1 0 -0.822720 -1.277993 -1.317515 8 1 0 -1.300577 -2.125905 0.198391 9 6 0 1.412492 0.000122 -0.277670 10 1 0 1.804376 0.000135 -1.279606 11 6 0 0.976982 1.206269 0.256701 12 1 0 1.300658 2.125881 -0.198603 13 1 0 0.822733 1.278081 1.317386 14 6 0 0.977196 -1.206062 0.256814 15 1 0 0.822956 -1.277825 1.317505 16 1 0 1.300970 -2.125664 -0.198443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907699 4.0335540 2.4716200 ********************************************************************** 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 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28953 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61265 1.62741 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95836 2.00058 2.28239 2.30808 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303741 0.407691 0.438483 -0.044484 -0.049724 0.438428 2 H 0.407691 0.468711 -0.042370 -0.002378 0.002274 -0.042375 3 C 0.438483 -0.042370 5.373078 0.387645 0.397087 -0.112859 4 H -0.044484 -0.002378 0.387645 0.471760 -0.024078 0.003386 5 H -0.049724 0.002274 0.397087 -0.024078 0.474379 0.000555 6 C 0.438428 -0.042375 -0.112859 0.003386 0.000555 5.373108 7 H -0.049732 0.002274 0.000555 -0.000042 0.001855 0.397085 8 H -0.044482 -0.002378 0.003386 -0.000062 -0.000042 0.387644 9 C -0.052650 0.000010 -0.055787 0.001083 -0.006387 -0.055805 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055796 0.000216 0.093288 -0.010544 -0.021002 -0.018450 12 H 0.001083 -0.000016 -0.010543 -0.000292 -0.000563 0.000187 13 H -0.006388 0.000397 -0.021000 -0.000563 0.000959 0.000461 14 C -0.055804 0.000217 -0.018448 0.000187 0.000461 0.093350 15 H -0.006387 0.000398 0.000460 -0.000011 -0.000005 -0.020998 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049732 -0.044482 -0.052650 0.000010 -0.055796 0.001083 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003386 -0.055787 0.000217 0.093288 -0.010543 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010544 -0.000292 5 H 0.001855 -0.000042 -0.006387 0.000397 -0.021002 -0.000563 6 C 0.397085 0.387644 -0.055805 0.000216 -0.018450 0.000187 7 H 0.474391 -0.024078 -0.006386 0.000398 0.000461 -0.000011 8 H -0.024078 0.471761 0.001083 -0.000016 0.000187 0.000000 9 C -0.006386 0.001083 5.303751 0.407688 0.438469 -0.044482 10 H 0.000398 -0.000016 0.407688 0.468728 -0.042378 -0.002378 11 C 0.000461 0.000187 0.438469 -0.042378 5.373113 0.387649 12 H -0.000011 0.000000 -0.044482 -0.002378 0.387649 0.471753 13 H -0.000005 -0.000011 -0.049741 0.002275 0.397087 -0.024075 14 C -0.020996 -0.010550 0.438431 -0.042373 -0.112850 0.003385 15 H 0.000959 -0.000562 -0.049737 0.002274 0.000555 -0.000042 16 H -0.000562 -0.000292 -0.044479 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006388 -0.055804 -0.006387 0.001083 2 H 0.000397 0.000217 0.000398 -0.000016 3 C -0.021000 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093350 -0.020998 -0.010550 7 H -0.000005 -0.020996 0.000959 -0.000562 8 H -0.000011 -0.010550 -0.000562 -0.000292 9 C -0.049741 0.438431 -0.049737 -0.044479 10 H 0.002275 -0.042373 0.002274 -0.002378 11 C 0.397087 -0.112850 0.000555 0.003385 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474401 0.000555 0.001855 -0.000042 14 C 0.000555 5.373095 0.397085 0.387644 15 H 0.001855 0.397085 0.474393 -0.024073 16 H -0.000042 0.387644 -0.024073 0.471747 Mulliken atomic charges: 1 1 C -0.225073 2 H 0.207341 3 C -0.433379 4 H 0.218409 5 H 0.223845 6 C -0.433382 7 H 0.223836 8 H 0.218412 9 C -0.225060 10 H 0.207333 11 C -0.433390 12 H 0.218407 13 H 0.223835 14 C -0.433390 15 H 0.223836 16 H 0.218419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008875 6 C 0.008866 9 C -0.017728 11 C 0.008852 14 C 0.008866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6419 ZZ= -36.8765 XY= -0.0007 XZ= -2.0256 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3224 ZZ= 2.0877 XY= -0.0007 XZ= -2.0256 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0003 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0005 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0001 YYZ= -0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6550 YYYY= -308.2110 ZZZZ= -86.4973 XXXY= -0.0045 XXXZ= -13.2389 YYYX= -0.0011 YYYZ= -0.0011 ZZZX= -2.6548 ZZZY= -0.0009 XXYY= -111.4818 XXZZ= -73.4650 YYZZ= -68.8249 XXYZ= -0.0005 YYXZ= -4.0255 ZZXY= 0.0000 N-N= 2.317589838846D+02 E-N=-1.001858873685D+03 KE= 2.312267973007D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.0330460341,0.6478811627,0.6467521196|H,0.0630942909,1.71896816 34,0.55024836|C,-1.1906322403,0.0088924192,0.4908750463|H,-2.094964926 4,0.5860341012,0.5736447953|H,-1.2919900131,-1.0067362354,0.8258655614 |C,1.2207334438,-0.0578341007,0.5004600964|H,1.2630379832,-1.077401771 1,0.836132932|H,2.154893804,0.4684372963,0.5906740387|C,-0.0063809703, -1.1094633363,-1.6333965015|H,-0.0363137283,-2.1805597756,-1.536926322 7|C,-1.194144192,-0.4038996599,-1.4870744292|H,-2.1282544142,-0.930259 237,-1.5772758285|H,-1.236508528,0.6156870716,-1.8227111276|C,1.217252 0658,-0.4703661754,-1.477478226|H,1.3184068274,0.5452660362,-1.8125396 034|H,2.1216425234,-1.0474077894,-1.5602873009||Version=IA32W-G09RevB. 01|State=1-A|HF=-231.6193225|RMSD=8.299e-009|RMSF=9.271e-006|Dipole=0. 0000494,-0.0000064,0.0000154|Quadrupole=2.4696729,1.6450893,-4.1147621 ,-0.0173611,-0.0101195,-1.3205216|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:27:55 2012. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational\Module 3\Part 1\chair\chair ts check.chk Charge = 0 Multiplicity = 1 C,0,0.0330460341,0.6478811627,0.6467521196 H,0,0.0630942909,1.7189681634,0.55024836 C,0,-1.1906322403,0.0088924192,0.4908750463 H,0,-2.0949649264,0.5860341012,0.5736447953 H,0,-1.2919900131,-1.0067362354,0.8258655614 C,0,1.2207334438,-0.0578341007,0.5004600964 H,0,1.2630379832,-1.0774017711,0.836132932 H,0,2.154893804,0.4684372963,0.5906740387 C,0,-0.0063809703,-1.1094633363,-1.6333965015 H,0,-0.0363137283,-2.1805597756,-1.5369263227 C,0,-1.194144192,-0.4038996599,-1.4870744292 H,0,-2.1282544142,-0.930259237,-1.5772758285 H,0,-1.236508528,0.6156870716,-1.8227111276 C,0,1.2172520658,-0.4703661754,-1.477478226 H,0,1.3184068274,0.5452660362,-1.8125396034 H,0,2.1216425234,-1.0474077894,-1.5602873009 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) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7769 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7768 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1939 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1909 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8208 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 86.8138 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 120.5015 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 106.939 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 106.937 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 54.8021 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 119.0098 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.8801 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 101.849 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 113.8176 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 85.5393 calculate D2E/DX2 analytically ! ! A14 A(5,3,13) 122.6551 calculate D2E/DX2 analytically ! ! A15 A(3,5,9) 73.4487 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 118.8744 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 119.0082 calculate D2E/DX2 analytically ! ! A18 A(1,6,14) 101.8486 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 113.8175 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 122.6683 calculate D2E/DX2 analytically ! ! A21 A(8,6,14) 100.5699 calculate D2E/DX2 analytically ! ! A22 A(8,6,15) 85.5445 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 86.8206 calculate D2E/DX2 analytically ! ! A24 A(5,9,14) 106.9393 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 118.1902 calculate D2E/DX2 analytically ! ! A26 A(10,9,14) 118.1927 calculate D2E/DX2 analytically ! ! A27 A(11,9,14) 120.503 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 101.8514 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 100.5743 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5881 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.327 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.0835 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.2528 calculate D2E/DX2 analytically ! ! A34 A(5,11,12) 85.5419 calculate D2E/DX2 analytically ! ! A35 A(5,11,13) 122.6599 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 119.0097 calculate D2E/DX2 analytically ! ! A37 A(9,11,13) 118.8712 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 113.8202 calculate D2E/DX2 analytically ! ! A39 A(1,13,11) 73.4485 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.8476 calculate D2E/DX2 analytically ! ! A41 A(6,14,16) 100.5671 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 90.4966 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6652 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5415 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 118.8723 calculate D2E/DX2 analytically ! ! A46 A(9,14,16) 119.0104 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 113.8207 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 73.448 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.071 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5011 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2369 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7686 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8013 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4607 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -113.6571 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 99.9128 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,11) -4.3493 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 164.495 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 18.0784 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -91.2295 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -35.8068 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) 177.7767 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) 68.4687 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -99.9127 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,8) 113.6707 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,14) 4.3628 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) -177.3257 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) 64.1406 calculate D2E/DX2 analytically ! ! D21 D(15,1,13,11) 94.3328 calculate D2E/DX2 analytically ! ! D22 D(2,1,15,14) 177.314 calculate D2E/DX2 analytically ! ! D23 D(3,1,15,14) -64.1511 calculate D2E/DX2 analytically ! ! D24 D(13,1,15,14) -94.331 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,9) -79.4405 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,9) 132.4702 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,9) 31.9885 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) 54.9678 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) 177.8733 calculate D2E/DX2 analytically ! ! D30 D(3,5,9,10) -177.3293 calculate D2E/DX2 analytically ! ! D31 D(3,5,9,14) 64.1349 calculate D2E/DX2 analytically ! ! D32 D(1,6,14,9) -54.9822 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,16) -177.8845 calculate D2E/DX2 analytically ! ! D34 D(8,6,14,9) -177.8835 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,16) 59.2142 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) 91.2386 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,4) 92.3911 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,12) -18.0772 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,13) -164.4965 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,3) -68.4581 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,4) -67.3056 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) -177.7738 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,13) 35.8069 calculate D2E/DX2 analytically ! ! D44 D(5,9,14,6) 4.3622 calculate D2E/DX2 analytically ! ! D45 D(5,9,14,7) 28.4905 calculate D2E/DX2 analytically ! ! D46 D(5,9,14,15) -99.9092 calculate D2E/DX2 analytically ! ! D47 D(5,9,14,16) 113.667 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,6) -91.2318 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,7) -67.1035 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) 164.4969 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) 18.0731 calculate D2E/DX2 analytically ! ! D52 D(11,9,14,6) 68.4644 calculate D2E/DX2 analytically ! ! D53 D(11,9,14,7) 92.5927 calculate D2E/DX2 analytically ! ! D54 D(11,9,14,15) -35.807 calculate D2E/DX2 analytically ! ! D55 D(11,9,14,16) 177.7692 calculate D2E/DX2 analytically ! ! D56 D(4,11,13,1) 49.1497 calculate D2E/DX2 analytically ! ! D57 D(5,11,13,1) 31.9877 calculate D2E/DX2 analytically ! ! D58 D(9,11,13,1) -79.4441 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,1) 132.4774 calculate D2E/DX2 analytically ! ! D60 D(7,14,15,1) -31.9784 calculate D2E/DX2 analytically ! ! D61 D(9,14,15,1) 79.4461 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,1) -132.4711 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 0.033046 0.647881 0.646752 2 1 0 0.063094 1.718968 0.550248 3 6 0 -1.190632 0.008892 0.490875 4 1 0 -2.094965 0.586034 0.573645 5 1 0 -1.291990 -1.006736 0.825866 6 6 0 1.220733 -0.057834 0.500460 7 1 0 1.263038 -1.077402 0.836133 8 1 0 2.154894 0.468437 0.590674 9 6 0 -0.006381 -1.109463 -1.633397 10 1 0 -0.036314 -2.180560 -1.536926 11 6 0 -1.194144 -0.403900 -1.487074 12 1 0 -2.128254 -0.930259 -1.577276 13 1 0 -1.236509 0.615687 -1.822711 14 6 0 1.217252 -0.470366 -1.477478 15 1 0 1.318407 0.545266 -1.812540 16 1 0 2.121643 -1.047408 -1.560287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389242 2.121253 0.000000 4 H 2.130164 2.437480 1.075993 0.000000 5 H 2.127337 3.056417 1.074241 1.801472 0.000000 6 C 1.389258 2.121234 2.412308 3.378428 2.705565 7 H 2.127286 3.056351 2.705501 3.756608 2.556026 8 H 2.130160 2.437434 3.378415 4.251520 3.756655 9 C 2.879044 3.573955 2.676883 3.479644 2.776925 10 H 3.573981 4.424082 3.199708 4.043092 2.921878 11 C 2.676837 3.199672 2.020568 2.457236 2.392212 12 H 3.479662 4.043114 2.457313 2.631865 2.545639 13 H 2.776878 2.921837 2.392276 2.545653 3.106492 14 C 2.676785 3.199522 3.146746 4.036566 3.448098 15 H 2.776832 2.921670 3.447998 4.164930 4.022942 16 H 3.479549 4.042872 4.036608 5.000158 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075991 1.801465 0.000000 9 C 2.676766 2.776874 3.479564 0.000000 10 H 3.199543 2.921760 4.042927 1.075849 0.000000 11 C 3.146695 3.447991 4.036591 1.389249 2.121221 12 H 4.036562 4.164980 5.000172 2.130167 2.437436 13 H 3.448013 4.022901 4.165059 2.127251 3.056327 14 C 2.020504 2.392360 2.457189 1.389256 2.121255 15 H 2.392329 3.106700 2.545790 2.127272 3.056363 16 H 2.457147 2.545767 2.631640 2.130183 2.437489 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074246 1.801499 0.000000 14 C 2.412331 3.378443 2.705483 0.000000 15 H 2.705505 3.756594 2.555906 1.074247 0.000000 16 H 3.378447 4.251545 3.756585 1.075991 1.801507 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 -1.412480 -0.000165 0.277693 2 1 0 -1.804331 -0.000294 1.279639 3 6 0 -0.977269 1.206067 -0.256713 4 1 0 -1.301053 2.125614 0.198652 5 1 0 -0.822965 1.278033 -1.317376 6 6 0 -0.976929 -1.206241 -0.256829 7 1 0 -0.822720 -1.277993 -1.317515 8 1 0 -1.300577 -2.125905 0.198391 9 6 0 1.412492 0.000122 -0.277670 10 1 0 1.804376 0.000135 -1.279606 11 6 0 0.976982 1.206269 0.256701 12 1 0 1.300658 2.125881 -0.198603 13 1 0 0.822733 1.278081 1.317386 14 6 0 0.977196 -1.206062 0.256814 15 1 0 0.822956 -1.277825 1.317505 16 1 0 1.300970 -2.125664 -0.198443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907699 4.0335540 2.4716200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7589838846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: H:\Computational\Module 3\Part 1\chair\chair ts check.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=4687201. SCF Done: E(RHF) = -231.619322471 A.U. after 1 cycles Convg = 0.1989D-08 -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=4652204. 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= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.33D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.09D-11 1.53D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-12 4.53D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-14 8.04D-08. Inverted reduced A of dimension 30 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=4652396. 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= 6.98D-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= 3.91D-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 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 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 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28953 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61265 1.62741 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95836 2.00058 2.28239 2.30808 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303741 0.407691 0.438483 -0.044484 -0.049724 0.438428 2 H 0.407691 0.468711 -0.042370 -0.002378 0.002274 -0.042375 3 C 0.438483 -0.042370 5.373078 0.387645 0.397087 -0.112859 4 H -0.044484 -0.002378 0.387645 0.471760 -0.024078 0.003386 5 H -0.049724 0.002274 0.397087 -0.024078 0.474379 0.000555 6 C 0.438428 -0.042375 -0.112859 0.003386 0.000555 5.373108 7 H -0.049732 0.002274 0.000555 -0.000042 0.001855 0.397085 8 H -0.044482 -0.002378 0.003386 -0.000062 -0.000042 0.387644 9 C -0.052650 0.000010 -0.055787 0.001083 -0.006387 -0.055805 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055796 0.000216 0.093288 -0.010544 -0.021002 -0.018450 12 H 0.001083 -0.000016 -0.010543 -0.000292 -0.000563 0.000187 13 H -0.006388 0.000397 -0.021000 -0.000563 0.000959 0.000461 14 C -0.055804 0.000217 -0.018448 0.000187 0.000461 0.093350 15 H -0.006387 0.000398 0.000460 -0.000011 -0.000005 -0.020998 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 7 8 9 10 11 12 1 C -0.049732 -0.044482 -0.052650 0.000010 -0.055796 0.001083 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003386 -0.055787 0.000217 0.093288 -0.010543 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010544 -0.000292 5 H 0.001855 -0.000042 -0.006387 0.000397 -0.021002 -0.000563 6 C 0.397085 0.387644 -0.055805 0.000216 -0.018450 0.000187 7 H 0.474391 -0.024078 -0.006386 0.000398 0.000461 -0.000011 8 H -0.024078 0.471761 0.001083 -0.000016 0.000187 0.000000 9 C -0.006386 0.001083 5.303751 0.407688 0.438469 -0.044482 10 H 0.000398 -0.000016 0.407688 0.468728 -0.042378 -0.002378 11 C 0.000461 0.000187 0.438469 -0.042378 5.373113 0.387649 12 H -0.000011 0.000000 -0.044482 -0.002378 0.387649 0.471753 13 H -0.000005 -0.000011 -0.049741 0.002275 0.397087 -0.024075 14 C -0.020996 -0.010550 0.438431 -0.042373 -0.112850 0.003385 15 H 0.000959 -0.000562 -0.049737 0.002274 0.000555 -0.000042 16 H -0.000562 -0.000292 -0.044479 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006388 -0.055804 -0.006387 0.001083 2 H 0.000397 0.000217 0.000398 -0.000016 3 C -0.021000 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093350 -0.020998 -0.010550 7 H -0.000005 -0.020996 0.000959 -0.000562 8 H -0.000011 -0.010550 -0.000562 -0.000292 9 C -0.049741 0.438431 -0.049737 -0.044479 10 H 0.002275 -0.042373 0.002274 -0.002378 11 C 0.397087 -0.112850 0.000555 0.003385 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474401 0.000555 0.001855 -0.000042 14 C 0.000555 5.373095 0.397085 0.387644 15 H 0.001855 0.397085 0.474393 -0.024073 16 H -0.000042 0.387644 -0.024073 0.471747 Mulliken atomic charges: 1 1 C -0.225073 2 H 0.207341 3 C -0.433379 4 H 0.218409 5 H 0.223846 6 C -0.433382 7 H 0.223836 8 H 0.218412 9 C -0.225060 10 H 0.207333 11 C -0.433390 12 H 0.218407 13 H 0.223835 14 C -0.433390 15 H 0.223836 16 H 0.218419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008875 6 C 0.008866 9 C -0.017728 11 C 0.008852 14 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212428 2 H 0.027452 3 C 0.084181 4 H 0.018019 5 H -0.009708 6 C 0.084208 7 H -0.009726 8 H 0.018010 9 C -0.212420 10 H 0.027441 11 C 0.084184 12 H 0.018020 13 H -0.009725 14 C 0.084192 15 H -0.009723 16 H 0.018023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184976 2 H 0.000000 3 C 0.092493 4 H 0.000000 5 H 0.000000 6 C 0.092491 7 H 0.000000 8 H 0.000000 9 C -0.184979 10 H 0.000000 11 C 0.092479 12 H 0.000000 13 H 0.000000 14 C 0.092492 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6419 ZZ= -36.8765 XY= -0.0007 XZ= -2.0256 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3224 ZZ= 2.0877 XY= -0.0007 XZ= -2.0256 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0003 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0005 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0001 YYZ= -0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6550 YYYY= -308.2110 ZZZZ= -86.4973 XXXY= -0.0045 XXXZ= -13.2389 YYYX= -0.0011 YYYZ= -0.0011 ZZZX= -2.6548 ZZZY= -0.0009 XXYY= -111.4818 XXZZ= -73.4650 YYZZ= -68.8249 XXYZ= -0.0005 YYXZ= -4.0255 ZZXY= 0.0000 N-N= 2.317589838846D+02 E-N=-1.001858873571D+03 KE= 2.312267972580D+02 Exact polarizability: 64.160 -0.001 70.941 -5.801 -0.001 49.764 Approx polarizability: 63.865 -0.001 69.193 -7.398 -0.001 45.876 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 --- -817.9316 -2.4698 -1.2566 -0.0010 -0.0009 -0.0006 Low frequencies --- 1.3358 209.5337 395.9561 ****** 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 -- -817.9316 209.5337 395.9561 Red. masses -- 9.8855 2.2190 6.7651 Frc consts -- 3.8966 0.0574 0.6249 IR Inten -- 5.8530 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.9249 Depolar (P) -- 0.2857 0.5669 0.3835 Depolar (U) -- 0.4444 0.7236 0.5544 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 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 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 0.05 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 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1825 422.0195 497.0832 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3554 0.0000 Raman Activ -- 17.2231 0.0000 3.8817 Depolar (P) -- 0.7500 0.7462 0.5426 Depolar (U) -- 0.8571 0.8547 0.7035 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 -0.26 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 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 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 -0.26 -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 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0755 574.7765 876.1829 Red. masses -- 1.5775 2.6372 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2916 0.0000 171.6713 Raman Activ -- 0.0000 36.1997 0.0016 Depolar (P) -- 0.6471 0.7495 0.7221 Depolar (U) -- 0.7857 0.8568 0.8386 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 -0.34 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 -0.37 -0.03 -0.12 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 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 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 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6396 905.2221 909.6462 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0288 30.2079 0.0000 Raman Activ -- 9.7513 0.0000 0.7404 Depolar (P) -- 0.7223 0.5382 0.7500 Depolar (U) -- 0.8388 0.6998 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 0.41 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 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.13 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 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 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 0.26 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 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1531 1087.1907 1097.1338 Red. masses -- 1.2972 1.9464 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4814 0.0000 38.4190 Raman Activ -- 0.0000 36.3761 0.0000 Depolar (P) -- 0.2304 0.1282 0.6861 Depolar (U) -- 0.3746 0.2273 0.8139 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 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -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 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 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 -0.19 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 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 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 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4190 1135.3640 1137.2822 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2847 2.7754 Raman Activ -- 3.5589 0.0000 0.0000 Depolar (P) -- 0.7500 0.6188 0.5685 Depolar (U) -- 0.8571 0.7645 0.7249 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 -0.26 0.09 -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 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.10 0.24 -0.12 -0.06 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 0.27 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 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9167 1221.9622 1247.3299 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9749 12.5929 7.7131 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 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 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 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 0.06 -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 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1267 1367.8588 1391.5643 Red. masses -- 1.3422 1.4595 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.2021 2.9377 0.0000 Raman Activ -- 0.0000 0.0000 23.8832 Depolar (P) -- 0.4432 0.7500 0.2107 Depolar (U) -- 0.6142 0.8571 0.3480 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 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 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 0.06 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 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8929 1414.4256 1575.2315 Red. masses -- 1.3653 1.9622 1.4007 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1727 4.9121 Raman Activ -- 26.1133 0.0000 0.0000 Depolar (P) -- 0.7500 0.4247 0.4890 Depolar (U) -- 0.8571 0.5962 0.6568 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 0.20 -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 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 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 -0.20 -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 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9650 1677.7301 1679.4659 Red. masses -- 1.2440 1.4323 1.2232 Frc consts -- 1.8904 2.3754 2.0327 IR Inten -- 0.0000 0.1979 11.5260 Raman Activ -- 18.3225 0.0001 0.0010 Depolar (P) -- 0.7500 0.7497 0.7470 Depolar (U) -- 0.8571 0.8569 0.8552 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 -0.32 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 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 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7103 1732.0354 3299.2062 Red. masses -- 1.2186 2.5173 1.0604 Frc consts -- 2.0281 4.4493 6.8006 IR Inten -- 0.0006 0.0000 19.0211 Raman Activ -- 18.7501 3.3355 0.0026 Depolar (P) -- 0.7470 0.7500 0.5120 Depolar (U) -- 0.8552 0.8571 0.6772 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 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.16 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 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.6852 3304.0079 3306.0467 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8073 IR Inten -- 0.0009 0.0001 42.1405 Raman Activ -- 48.6566 149.1896 0.0006 Depolar (P) -- 0.7500 0.2681 0.6358 Depolar (U) -- 0.8571 0.4229 0.7773 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 0.00 0.00 0.00 -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 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.34 8 1 -0.11 -0.32 0.17 0.10 0.30 -0.15 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.9066 3319.4825 3372.4904 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4693 IR Inten -- 26.5572 0.0023 6.2510 Raman Activ -- 0.0266 319.8819 0.0007 Depolar (P) -- 0.1438 0.1416 0.7046 Depolar (U) -- 0.2515 0.2481 0.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.57 -0.21 0.00 0.53 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 0.02 -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 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 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 0.29 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1236 3378.4773 3382.9984 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0003 0.0001 43.2958 Raman Activ -- 124.8149 93.2757 0.0009 Depolar (P) -- 0.6433 0.7498 0.7339 Depolar (U) -- 0.7830 0.8570 0.8465 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 0.00 0.00 0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.36 0.05 0.03 -0.36 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.33 -0.06 0.03 0.39 -0.06 0.03 0.36 8 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 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 0.00 0.00 -0.01 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.33 0.06 -0.03 -0.38 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 16 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 ------------------- - 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 -- 393.12387 447.43202 730.18555 X 0.99990 -0.00004 -0.01382 Y 0.00004 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59077 4.03355 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.1 (Joules/Mol) 95.77202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.69 603.11 607.19 715.19 (Kelvin) 759.78 826.97 1260.63 1261.29 1302.41 1308.78 1466.33 1564.22 1578.53 1593.33 1633.53 1636.29 1676.05 1758.13 1794.63 1823.11 1968.04 2002.15 2031.40 2035.04 2266.40 2310.62 2413.88 2416.37 2418.16 2492.01 4746.82 4747.51 4753.72 4756.66 4772.28 4775.99 4852.26 4860.36 4860.87 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 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 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813826D-57 -57.089469 -131.453360 Total V=0 0.129367D+14 13.111823 30.191089 Vib (Bot) 0.217041D-69 -69.663457 -160.406038 Vib (Bot) 1 0.948074D+00 -0.023158 -0.053323 Vib (Bot) 2 0.451470D+00 -0.345371 -0.795246 Vib (Bot) 3 0.419147D+00 -0.377634 -0.869534 Vib (Bot) 4 0.415427D+00 -0.381506 -0.878450 Vib (Bot) 5 0.331490D+00 -0.479529 -1.104157 Vib (Bot) 6 0.303395D+00 -0.517992 -1.192720 Vib (Bot) 7 0.266501D+00 -0.574301 -1.322377 Vib (V=0) 0.345013D+01 0.537835 1.238410 Vib (V=0) 1 0.157184D+01 0.196409 0.452248 Vib (V=0) 2 0.117367D+01 0.069544 0.160132 Vib (V=0) 3 0.115244D+01 0.061620 0.141886 Vib (V=0) 4 0.115006D+01 0.060721 0.139815 Vib (V=0) 5 0.109990D+01 0.041355 0.095224 Vib (V=0) 6 0.108485D+01 0.035369 0.081441 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108191 11.762045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005832 -0.000002021 0.000011860 2 1 -0.000004284 0.000002330 -0.000003126 3 6 -0.000017836 -0.000008883 -0.000008950 4 1 0.000002506 0.000001589 -0.000000325 5 1 0.000008805 0.000004832 0.000008739 6 6 0.000016950 -0.000004112 -0.000014256 7 1 -0.000001526 -0.000004207 -0.000003433 8 1 0.000000481 0.000002445 -0.000001360 9 6 -0.000015975 -0.000019612 -0.000001720 10 1 0.000003933 -0.000001894 0.000003865 11 6 0.000007522 0.000023470 -0.000018383 12 1 -0.000000448 -0.000000517 0.000005677 13 1 -0.000006027 -0.000003740 0.000001173 14 6 0.000009469 0.000016321 0.000023332 15 1 0.000004416 -0.000005190 0.000003063 16 1 -0.000002156 -0.000000809 -0.000006156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023470 RMS 0.000009275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014298 RMS 0.000002894 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 --- -0.04329 0.00397 0.00791 0.01066 0.01100 Eigenvalues --- 0.01151 0.01285 0.01501 0.01759 0.01819 Eigenvalues --- 0.02138 0.02377 0.02614 0.02750 0.03183 Eigenvalues --- 0.03425 0.04551 0.04739 0.05290 0.05905 Eigenvalues --- 0.06983 0.07425 0.08355 0.08977 0.09970 Eigenvalues --- 0.10707 0.12197 0.12485 0.26311 0.26759 Eigenvalues --- 0.28326 0.30440 0.33290 0.36893 0.38137 Eigenvalues --- 0.38864 0.39273 0.39331 0.39391 0.40662 Eigenvalues --- 0.42677 0.47256 Eigenvectors required to have negative eigenvalues: R15 R8 R10 R16 R12 1 -0.42496 0.35913 0.22688 -0.18236 0.15451 A20 R17 R9 D16 D46 1 0.15134 -0.14817 0.14605 -0.14398 -0.13315 Angle between quadratic step and forces= 64.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006592 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R3 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R4 5.24754 0.00000 0.00000 -0.00001 -0.00001 5.24753 R5 5.24745 0.00000 0.00000 0.00008 0.00008 5.24753 R6 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 3.81832 0.00000 0.00000 -0.00026 -0.00026 3.81806 R9 4.52075 0.00000 0.00000 -0.00005 -0.00005 4.52070 R10 4.64350 0.00000 0.00000 -0.00019 -0.00019 4.64331 R11 5.24763 0.00000 0.00000 -0.00010 -0.00010 5.24753 R12 4.52063 0.00000 0.00000 0.00008 0.00008 4.52070 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R16 4.52085 -0.00001 0.00000 -0.00015 -0.00015 4.52070 R17 4.52090 0.00000 0.00000 -0.00020 -0.00020 4.52070 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R20 2.62531 0.00001 0.00000 0.00002 0.00002 2.62534 R21 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R22 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 1.51531 0.00000 0.00000 -0.00011 -0.00011 1.51520 A4 1.51519 0.00000 0.00000 0.00001 0.00001 1.51520 A5 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A6 1.86644 0.00000 0.00000 -0.00003 -0.00003 1.86640 A7 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A8 0.95648 0.00000 0.00000 0.00004 0.00004 0.95651 A9 2.07711 0.00000 0.00000 -0.00004 -0.00004 2.07707 A10 2.07485 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A11 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A12 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A13 1.49294 0.00000 0.00000 0.00003 0.00003 1.49297 A14 2.14074 0.00000 0.00000 0.00018 0.00018 2.14092 A15 1.28192 0.00000 0.00000 -0.00007 -0.00007 1.28185 A16 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A17 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A18 1.77759 0.00000 0.00000 0.00003 0.00003 1.77762 A19 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.14097 0.00000 0.00000 -0.00005 -0.00005 2.14092 A21 1.75528 0.00000 0.00000 0.00001 0.00001 1.75528 A22 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A23 1.51531 0.00000 0.00000 -0.00010 -0.00010 1.51520 A24 1.86644 0.00000 0.00000 -0.00004 -0.00004 1.86640 A25 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A26 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A27 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A28 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A29 1.75535 0.00000 0.00000 -0.00007 -0.00007 1.75528 A30 0.76076 0.00000 0.00000 0.00002 0.00002 0.76077 A31 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A32 1.51989 0.00000 0.00000 -0.00009 -0.00009 1.51981 A33 1.43558 0.00000 0.00000 0.00010 0.00010 1.43568 A34 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49297 A35 2.14082 0.00000 0.00000 0.00010 0.00010 2.14092 A36 2.07711 0.00000 0.00000 -0.00004 -0.00004 2.07708 A37 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A38 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A39 1.28192 0.00000 0.00000 -0.00007 -0.00007 1.28185 A40 1.77758 0.00000 0.00000 0.00005 0.00005 1.77762 A41 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A42 1.57946 0.00000 0.00000 0.00007 0.00007 1.57954 A43 2.14091 0.00000 0.00000 0.00001 0.00001 2.14092 A44 1.49298 0.00000 0.00000 -0.00001 -0.00001 1.49297 A45 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A46 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A47 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 A48 1.28191 0.00000 0.00000 -0.00006 -0.00006 1.28185 D1 -0.31540 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D2 -2.87109 0.00000 0.00000 0.00005 0.00005 -2.87103 D3 1.59238 0.00000 0.00000 -0.00014 -0.00014 1.59224 D4 -3.10265 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D5 0.62485 0.00000 0.00000 0.00018 0.00018 0.62503 D6 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19487 D7 -1.98369 0.00000 0.00000 -0.00015 -0.00015 -1.98384 D8 1.74381 0.00000 0.00000 0.00007 0.00007 1.74388 D9 -0.07591 0.00000 0.00000 -0.00012 -0.00012 -0.07603 D10 2.87098 0.00000 0.00000 0.00006 0.00006 2.87103 D11 0.31553 0.00000 0.00000 0.00004 0.00004 0.31556 D12 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59224 D13 -0.62495 0.00000 0.00000 -0.00009 -0.00009 -0.62503 D14 3.10279 0.00000 0.00000 -0.00010 -0.00010 3.10268 D15 1.19501 0.00000 0.00000 -0.00013 -0.00013 1.19487 D16 -1.74381 0.00000 0.00000 -0.00007 -0.00007 -1.74388 D17 1.98393 0.00000 0.00000 -0.00009 -0.00009 1.98384 D18 0.07614 0.00000 0.00000 -0.00011 -0.00011 0.07603 D19 -3.09492 0.00000 0.00000 0.00006 0.00006 -3.09486 D20 1.11946 0.00000 0.00000 0.00009 0.00009 1.11955 D21 1.64642 0.00000 0.00000 -0.00003 -0.00003 1.64639 D22 3.09471 0.00000 0.00000 0.00014 0.00014 3.09486 D23 -1.11965 0.00000 0.00000 0.00010 0.00010 -1.11955 D24 -1.64639 0.00000 0.00000 0.00000 0.00000 -1.64639 D25 -1.38650 0.00000 0.00000 -0.00012 -0.00012 -1.38661 D26 2.31204 0.00000 0.00000 0.00011 0.00011 2.31215 D27 0.55830 0.00000 0.00000 -0.00005 -0.00005 0.55825 D28 0.95937 0.00000 0.00000 0.00013 0.00013 0.95950 D29 3.10447 0.00000 0.00000 0.00006 0.00006 3.10453 D30 -3.09498 0.00000 0.00000 0.00012 0.00012 -3.09486 D31 1.11937 0.00000 0.00000 0.00019 0.00019 1.11955 D32 -0.95962 0.00000 0.00000 0.00012 0.00012 -0.95950 D33 -3.10467 0.00000 0.00000 0.00014 0.00014 -3.10453 D34 -3.10465 0.00000 0.00000 0.00012 0.00012 -3.10453 D35 1.03348 0.00000 0.00000 0.00013 0.00013 1.03362 D36 1.59241 0.00000 0.00000 -0.00017 -0.00017 1.59224 D37 1.61253 0.00000 0.00000 -0.00023 -0.00023 1.61230 D38 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D39 -2.87100 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D40 -1.19482 0.00000 0.00000 -0.00006 -0.00006 -1.19487 D41 -1.17470 0.00000 0.00000 -0.00011 -0.00011 -1.17482 D42 -3.10274 0.00000 0.00000 0.00006 0.00006 -3.10268 D43 0.62495 0.00000 0.00000 0.00008 0.00008 0.62503 D44 0.07613 0.00000 0.00000 -0.00010 -0.00010 0.07603 D45 0.49725 0.00000 0.00000 -0.00006 -0.00006 0.49719 D46 -1.74374 0.00000 0.00000 -0.00013 -0.00013 -1.74388 D47 1.98386 0.00000 0.00000 -0.00002 -0.00002 1.98384 D48 -1.59229 0.00000 0.00000 0.00005 0.00005 -1.59224 D49 -1.17118 0.00000 0.00000 0.00010 0.00010 -1.17108 D50 2.87101 0.00000 0.00000 0.00002 0.00002 2.87103 D51 0.31543 0.00000 0.00000 0.00013 0.00013 0.31556 D52 1.19493 0.00000 0.00000 -0.00005 -0.00005 1.19487 D53 1.61605 0.00000 0.00000 -0.00001 -0.00001 1.61604 D54 -0.62495 0.00000 0.00000 -0.00008 -0.00008 -0.62503 D55 3.10266 0.00000 0.00000 0.00003 0.00003 3.10268 D56 0.85782 0.00000 0.00000 0.00002 0.00002 0.85785 D57 0.55829 0.00000 0.00000 -0.00004 -0.00004 0.55825 D58 -1.38656 0.00000 0.00000 -0.00005 -0.00005 -1.38661 D59 2.31217 0.00000 0.00000 -0.00002 -0.00002 2.31215 D60 -0.55813 0.00000 0.00000 -0.00012 -0.00012 -0.55825 D61 1.38660 0.00000 0.00000 0.00002 0.00002 1.38661 D62 -2.31206 0.00000 0.00000 -0.00009 -0.00009 -2.31215 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-7.102696D-09 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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R10 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R11 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,8) 1.076 -DE/DX = 0.0 ! ! R15 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3923 -DE/DX = 0.0 ! ! R17 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R20 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1939 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1909 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8208 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8138 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5015 -DE/DX = 0.0 ! ! A6 A(3,1,15) 106.939 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.937 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8021 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0098 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8801 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.849 -DE/DX = 0.0 ! ! A12 A(4,3,5) 113.8176 -DE/DX = 0.0 ! ! A13 A(4,3,13) 85.5393 -DE/DX = 0.0 ! ! A14 A(5,3,13) 122.6551 -DE/DX = 0.0 ! ! A15 A(3,5,9) 73.4487 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.8744 -DE/DX = 0.0 ! ! A17 A(1,6,8) 119.0082 -DE/DX = 0.0 ! ! A18 A(1,6,14) 101.8486 -DE/DX = 0.0 ! ! A19 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A20 A(7,6,15) 122.6683 -DE/DX = 0.0 ! ! A21 A(8,6,14) 100.5699 -DE/DX = 0.0 ! ! A22 A(8,6,15) 85.5445 -DE/DX = 0.0 ! ! A23 A(5,9,10) 86.8206 -DE/DX = 0.0 ! ! A24 A(5,9,14) 106.9393 -DE/DX = 0.0 ! ! A25 A(10,9,11) 118.1902 -DE/DX = 0.0 ! ! A26 A(10,9,14) 118.1927 -DE/DX = 0.0 ! ! A27 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A28 A(3,11,9) 101.8514 -DE/DX = 0.0 ! ! A29 A(3,11,12) 100.5743 -DE/DX = 0.0 ! ! A30 A(4,11,5) 43.5881 -DE/DX = 0.0 ! ! A31 A(4,11,9) 127.327 -DE/DX = 0.0 ! ! A32 A(4,11,12) 87.0835 -DE/DX = 0.0 ! ! A33 A(4,11,13) 82.2528 -DE/DX = 0.0 ! ! A34 A(5,11,12) 85.5419 -DE/DX = 0.0 ! ! A35 A(5,11,13) 122.6599 -DE/DX = 0.0 ! ! A36 A(9,11,12) 119.0097 -DE/DX = 0.0 ! ! A37 A(9,11,13) 118.8712 -DE/DX = 0.0 ! ! A38 A(12,11,13) 113.8202 -DE/DX = 0.0 ! ! A39 A(1,13,11) 73.4485 -DE/DX = 0.0 ! ! A40 A(6,14,9) 101.8476 -DE/DX = 0.0 ! ! A41 A(6,14,16) 100.5671 -DE/DX = 0.0 ! ! A42 A(7,14,9) 90.4966 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6652 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.5415 -DE/DX = 0.0 ! ! A45 A(9,14,15) 118.8723 -DE/DX = 0.0 ! ! A46 A(9,14,16) 119.0104 -DE/DX = 0.0 ! ! A47 A(15,14,16) 113.8207 -DE/DX = 0.0 ! ! A48 A(1,15,14) 73.448 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.071 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5011 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7686 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8013 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4607 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -113.6571 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 99.9128 -DE/DX = 0.0 ! ! D9 D(15,1,3,11) -4.3493 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.495 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 18.0784 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) -91.2295 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -35.8068 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 177.7767 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) 68.4687 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -99.9127 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 113.6707 -DE/DX = 0.0 ! ! D18 D(13,1,6,14) 4.3628 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) -177.3257 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) 64.1406 -DE/DX = 0.0 ! ! D21 D(15,1,13,11) 94.3328 -DE/DX = 0.0 ! ! D22 D(2,1,15,14) 177.314 -DE/DX = 0.0 ! ! D23 D(3,1,15,14) -64.1511 -DE/DX = 0.0 ! ! D24 D(13,1,15,14) -94.331 -DE/DX = 0.0 ! ! D25 D(1,3,5,9) -79.4405 -DE/DX = 0.0 ! ! D26 D(4,3,5,9) 132.4702 -DE/DX = 0.0 ! ! D27 D(13,3,5,9) 31.9885 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) 54.9678 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) 177.8733 -DE/DX = 0.0 ! ! D30 D(3,5,9,10) -177.3293 -DE/DX = 0.0 ! ! D31 D(3,5,9,14) 64.1349 -DE/DX = 0.0 ! ! D32 D(1,6,14,9) -54.9822 -DE/DX = 0.0 ! ! D33 D(1,6,14,16) -177.8845 -DE/DX = 0.0 ! ! D34 D(8,6,14,9) -177.8835 -DE/DX = 0.0 ! ! D35 D(8,6,14,16) 59.2142 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) 91.2386 -DE/DX = 0.0 ! ! D37 D(10,9,11,4) 92.3911 -DE/DX = 0.0 ! ! D38 D(10,9,11,12) -18.0772 -DE/DX = 0.0 ! ! D39 D(10,9,11,13) -164.4965 -DE/DX = 0.0 ! ! D40 D(14,9,11,3) -68.4581 -DE/DX = 0.0 ! ! D41 D(14,9,11,4) -67.3056 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) -177.7738 -DE/DX = 0.0 ! ! D43 D(14,9,11,13) 35.8069 -DE/DX = 0.0 ! ! D44 D(5,9,14,6) 4.3622 -DE/DX = 0.0 ! ! D45 D(5,9,14,7) 28.4905 -DE/DX = 0.0 ! ! D46 D(5,9,14,15) -99.9092 -DE/DX = 0.0 ! ! D47 D(5,9,14,16) 113.667 -DE/DX = 0.0 ! ! D48 D(10,9,14,6) -91.2318 -DE/DX = 0.0 ! ! D49 D(10,9,14,7) -67.1035 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) 164.4969 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) 18.0731 -DE/DX = 0.0 ! ! D52 D(11,9,14,6) 68.4644 -DE/DX = 0.0 ! ! D53 D(11,9,14,7) 92.5927 -DE/DX = 0.0 ! ! D54 D(11,9,14,15) -35.807 -DE/DX = 0.0 ! ! D55 D(11,9,14,16) 177.7692 -DE/DX = 0.0 ! ! D56 D(4,11,13,1) 49.1497 -DE/DX = 0.0 ! ! D57 D(5,11,13,1) 31.9877 -DE/DX = 0.0 ! ! D58 D(9,11,13,1) -79.4441 -DE/DX = 0.0 ! ! D59 D(12,11,13,1) 132.4774 -DE/DX = 0.0 ! ! D60 D(7,14,15,1) -31.9784 -DE/DX = 0.0 ! ! D61 D(9,14,15,1) 79.4461 -DE/DX = 0.0 ! ! D62 D(16,14,15,1) -132.4711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.0330460341,0.6478811627,0.6467521196|H,0.0630942909,1.71 89681634,0.55024836|C,-1.1906322403,0.0088924192,0.4908750463|H,-2.094 9649264,0.5860341012,0.5736447953|H,-1.2919900131,-1.0067362354,0.8258 655614|C,1.2207334438,-0.0578341007,0.5004600964|H,1.2630379832,-1.077 4017711,0.836132932|H,2.154893804,0.4684372963,0.5906740387|C,-0.00638 09703,-1.1094633363,-1.6333965015|H,-0.0363137283,-2.1805597756,-1.536 9263227|C,-1.194144192,-0.4038996599,-1.4870744292|H,-2.1282544142,-0. 930259237,-1.5772758285|H,-1.236508528,0.6156870716,-1.8227111276|C,1. 2172520658,-0.4703661754,-1.477478226|H,1.3184068274,0.5452660362,-1.8 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:28:12 2012.