Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcfc,qst3) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=203,38=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=2,140=1/1,2,3; 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=1,13=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=4,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-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 0.43474 1.39067 -0.02646 C 0.43474 0.57914 1.03966 C 0.43474 -0.8923 1.03966 C 0.43474 -1.70383 -0.02646 C -2.29225 -3.13003 -2.8711 C -2.95147 -4.12131 -2.2873 H 0.43475 2.47036 0.08899 H 0.43474 1.01511 -1.04675 H 0.43475 1.03706 2.02842 H 0.43473 -1.35022 2.02842 H 0.43473 -2.78351 0.08899 H 0.43474 -1.32826 -1.04675 H -1.30982 -3.26705 -3.34254 H -2.68439 -2.10544 -2.92239 H -2.55932 -5.1459 -2.236 H -3.93391 -3.9843 -1.81588 Add virtual bond connecting atoms H13 and H12 Dist= 6.57D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.527 0.10334 0.00044 C 0.66622 1.33309 -0.00004 C -0.66626 1.33307 -0.00028 C -1.52701 0.1033 0.00011 C -0.78081 -1.25817 0.00029 C 0.78085 -1.25815 -0.00057 H 2.19831 0.15413 0.87036 H 2.1997 0.15448 -0.86838 H 1.19847 2.28422 -0.00017 H -1.19853 2.28418 -0.00063 H -2.1988 0.15443 0.86963 H -2.19923 0.15406 -0.86911 H -1.12122 -1.83142 -0.86852 H -1.12041 -1.8308 0.86981 H 1.12043 -1.8302 -0.87049 H 1.12131 -1.83195 0.86784 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.05882 -1.17647 0. C 2.05882 -1.988 1.06612 C 2.05882 -3.45944 1.06612 C 2.05882 -4.27097 0. C 3.64819 -3.30413 -1.0356 C 3.60779 -1.98012 -0.97717 H 2.05883 -0.09679 0.11546 H 2.05882 -1.55204 -1.02029 H 2.05883 -1.53008 2.05488 H 2.05881 -3.91736 2.05488 H 2.05881 -5.35066 0.11546 H 2.05882 -3.89541 -1.02029 H 3.5878 -3.8587 -1.98164 H 3.74475 -3.93506 -0.14184 H 3.51121 -1.34919 -1.87092 H 3.66819 -1.42555 -0.03114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 1.3398 1.5011 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.0 6.8527 1.5525 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0858 1.0858 1.1 calculate D2E/DX2 analyti! ! R4 R(1,8) 1.0872 1.0872 1.1 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4714 1.4714 1.3325 calculate D2E/DX2 analyti! ! R6 R(2,9) 1.0897 1.0897 1.0899 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3398 1.3398 1.5011 calculate D2E/DX2 analyti! ! R8 R(3,10) 1.0897 1.0897 1.0899 calculate D2E/DX2 analyti! ! R9 R(4,5) 2.1292 4.1908 1.5526 calculate D2E/DX2 analyti! ! R10 R(4,11) 1.0858 1.0858 1.1 calculate D2E/DX2 analyti! ! R11 R(4,12) 1.0872 1.0872 1.1 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3259 1.3259 1.5617 calculate D2E/DX2 analyti! ! R13 R(5,13) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R15 R(6,15) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R16 R(6,16) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R17 R(12,13) 1.8065 3.4746 2.2592 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 98.3598 77.0164 116.2846 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.1749 121.1749 108.2032 calculate D2E/DX2 analyti! ! A3 A(2,1,8) 122.5129 122.5129 108.2007 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 116.8394 146.6025 109.5307 calculate D2E/DX2 analyti! ! A5 A(6,1,8) 53.3224 54.0227 109.5219 calculate D2E/DX2 analyti! ! A6 A(7,1,8) 116.3123 116.3123 104.4343 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 127.2785 127.2785 124.9899 calculate D2E/DX2 analyti! ! A8 A(1,2,9) 117.8715 117.8715 115.7782 calculate D2E/DX2 analyti! ! A9 A(3,2,9) 114.85 114.85 119.2319 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 127.2785 127.2785 124.9898 calculate D2E/DX2 analyti! ! A11 A(2,3,10) 114.85 114.85 119.2318 calculate D2E/DX2 analyti! ! A12 A(4,3,10) 117.8715 117.8715 115.7784 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 96.4292 138.2658 116.2846 calculate D2E/DX2 analyti! ! A14 A(3,4,11) 121.1749 121.1749 108.1994 calculate D2E/DX2 analyti! ! A15 A(3,4,12) 122.5129 122.5129 108.2048 calculate D2E/DX2 analyti! ! A16 A(5,4,11) 120.2146 74.5605 109.524 calculate D2E/DX2 analyti! ! A17 A(5,4,12) 52.1708 58.7053 109.5282 calculate D2E/DX2 analyti! ! A18 A(11,4,12) 116.3123 116.3123 104.4342 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 114.1585 106.2055 118.7255 calculate D2E/DX2 analyti! ! A20 A(4,5,13) 98.5472 75.6262 108.0313 calculate D2E/DX2 analyti! ! A21 A(4,5,14) 53.7683 86.9364 108.0338 calculate D2E/DX2 analyti! ! A22 A(6,5,13) 122.718 122.7159 108.0842 calculate D2E/DX2 analyti! ! A23 A(6,5,14) 122.7159 122.718 108.092 calculate D2E/DX2 analyti! ! A24 A(13,5,14) 114.5661 114.5661 105.0588 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 116.5115 45.4311 118.7255 calculate D2E/DX2 analyti! ! A26 A(1,6,15) 95.6621 123.9548 108.0333 calculate D2E/DX2 analyti! ! A27 A(1,6,16) 54.4669 101.5407 108.032 calculate D2E/DX2 analyti! ! A28 A(5,6,15) 122.7159 122.718 108.0898 calculate D2E/DX2 analyti! ! A29 A(5,6,16) 122.718 122.7159 108.0862 calculate D2E/DX2 analyti! ! A30 A(15,6,16) 114.5661 114.5661 105.0586 calculate D2E/DX2 analyti! ! A31 A(4,12,13) 120.4266 115.2966 70.5884 calculate D2E/DX2 analyti! ! A32 A(5,13,12) 66.3216 95.5027 71.8509 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -51.5179 30.4709 0.0507 calculate D2E/DX2 analyti! ! D2 D(6,1,2,9) 128.4821 -149.5291 -179.9507 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -179.9999 -179.9999 -123.6546 calculate D2E/DX2 analyti! ! D4 D(7,1,2,9) 0.0 0.0 56.344 calculate D2E/DX2 analyti! ! D5 D(8,1,2,3) 0.0 0.0 123.7424 calculate D2E/DX2 analyti! ! D6 D(8,1,2,9) 180.0 180.0 -56.259 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 44.2046 -158.4146 -0.0952 calculate D2E/DX2 analyti! ! D8 D(2,1,6,15) 175.2309 -53.8561 123.3271 calculate D2E/DX2 analyti! ! D9 D(2,1,6,16) -68.5007 76.6137 -123.5113 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 175.5605 73.6048 122.9211 calculate D2E/DX2 analyti! ! D11 D(7,1,6,15) -53.4132 178.1633 -113.6566 calculate D2E/DX2 analyti! ! D12 D(7,1,6,16) 62.8552 -51.3669 -0.495 calculate D2E/DX2 analyti! ! D13 D(8,1,6,5) -80.4015 -10.3134 -123.101 calculate D2E/DX2 analyti! ! D14 D(8,1,6,15) 50.6247 94.2452 0.3213 calculate D2E/DX2 analyti! ! D15 D(8,1,6,16) 166.8931 -135.285 113.4829 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) 0.0004 0.0004 0.0105 calculate D2E/DX2 analyti! ! D17 D(1,2,3,10) -179.9996 -179.9996 179.9999 calculate D2E/DX2 analyti! ! D18 D(9,2,3,4) -179.9996 -179.9996 -179.9881 calculate D2E/DX2 analyti! ! D19 D(9,2,3,10) 0.0005 0.0005 0.0013 calculate D2E/DX2 analyti! ! D20 D(2,3,4,5) 48.6943 -77.8294 -0.0233 calculate D2E/DX2 analyti! ! D21 D(2,3,4,11) -179.9999 -179.9999 123.6702 calculate D2E/DX2 analyti! ! D22 D(2,3,4,12) 0.0 0.0 -123.7267 calculate D2E/DX2 analyti! ! D23 D(10,3,4,5) -131.3058 102.1705 179.987 calculate D2E/DX2 analyti! ! D24 D(10,3,4,11) 0.0 0.0 -56.3195 calculate D2E/DX2 analyti! ! D25 D(10,3,4,12) 180.0 180.0 56.2836 calculate D2E/DX2 analyti! ! D26 D(3,4,5,6) -40.8621 -80.4744 -0.0261 calculate D2E/DX2 analyti! ! D27 D(3,4,5,13) -172.6561 159.0916 -123.4389 calculate D2E/DX2 analyti! ! D28 D(3,4,5,14) 73.072 42.7637 123.3996 calculate D2E/DX2 analyti! ! D29 D(11,4,5,6) -172.8094 39.3362 -123.0319 calculate D2E/DX2 analyti! ! D30 D(11,4,5,13) 55.3967 -81.0979 113.5554 calculate D2E/DX2 analyti! ! D31 D(11,4,5,14) -58.8752 162.5743 0.3938 calculate D2E/DX2 analyti! ! D32 D(12,4,5,6) 85.8153 174.2503 122.9905 calculate D2E/DX2 analyti! ! D33 D(12,4,5,13) -45.9787 53.8163 -0.4223 calculate D2E/DX2 analyti! ! D34 D(12,4,5,14) -160.2505 -62.5116 -113.5839 calculate D2E/DX2 analyti! ! D35 D(3,4,12,13) 101.0155 -146.266 127.887 calculate D2E/DX2 analyti! ! D36 D(11,4,12,13) -78.9846 33.734 -117.0162 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -1.9622 24.324 0.0845 calculate D2E/DX2 analyti! ! D38 D(4,5,6,15) -118.8012 -83.0754 -123.3098 calculate D2E/DX2 analyti! ! D39 D(4,5,6,16) 61.1992 96.926 123.4739 calculate D2E/DX2 analyti! ! D40 D(13,5,6,1) 116.8388 107.3991 123.4711 calculate D2E/DX2 analyti! ! D41 D(13,5,6,15) -0.0002 -0.0002 0.0768 calculate D2E/DX2 analyti! ! D42 D(13,5,6,16) -179.9998 -179.9988 -113.1395 calculate D2E/DX2 analyti! ! D43 D(14,5,6,1) -63.1598 -72.6004 -123.3123 calculate D2E/DX2 analyti! ! D44 D(14,5,6,15) -179.9988 -179.9998 113.2934 calculate D2E/DX2 analyti! ! D45 D(14,5,6,16) 0.0016 0.0016 0.0771 calculate D2E/DX2 analyti! ! D46 D(6,5,13,12) -104.1313 -112.7632 -129.4389 calculate D2E/DX2 analyti! ! D47 D(14,5,13,12) 75.8674 67.2364 115.3373 calculate D2E/DX2 analyti! ! D48 D(4,12,13,5) -56.9602 63.5596 -0.2902 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 2.058824 -1.176471 0.000000 2 6 0 2.058824 -1.988003 1.066116 3 6 0 2.058818 -3.459441 1.066116 4 6 0 2.058818 -4.270973 0.000000 5 6 0 3.648194 -3.304128 -1.035597 6 6 0 3.607786 -1.980116 -0.977173 7 1 0 2.058830 -0.096788 0.115455 8 1 0 2.058819 -1.552038 -1.020290 9 1 0 2.058830 -1.530083 2.054880 10 1 0 2.058812 -3.917361 2.054880 11 1 0 2.058812 -5.350656 0.115455 12 1 0 2.058823 -3.895406 -1.020290 13 1 0 3.587798 -3.858696 -1.981635 14 1 0 3.744751 -3.935058 -0.141844 15 1 0 3.511211 -1.349187 -1.870925 16 1 0 3.668186 -1.425548 -0.031135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 C 2.519634 1.471438 0.000000 4 C 3.094502 2.519634 1.339846 0.000000 5 C 2.850524 2.945417 2.639590 2.129171 0.000000 6 C 2.000000 2.564055 2.960192 2.932950 1.325916 7 H 1.085838 2.116707 3.494452 4.175781 3.760058 8 H 1.087218 2.131468 2.826885 2.904066 2.365623 9 H 2.085084 1.089654 2.167966 3.425640 3.901841 10 H 3.425640 2.167966 1.089654 2.085084 3.528915 11 H 4.175781 3.494452 2.116707 1.085838 2.835372 12 H 2.904066 2.826885 2.131468 1.087218 1.695861 13 H 3.668648 3.889222 3.433071 2.536658 1.098263 14 H 3.236089 2.844739 2.127851 1.724914 1.098267 15 H 2.374788 3.338221 3.897284 3.761201 2.130336 16 H 1.628821 2.027403 2.816158 3.269171 2.130353 6 7 8 9 10 6 C 0.000000 7 H 2.672084 0.000000 8 H 1.607611 1.845987 0.000000 9 H 3.434406 2.411577 3.075248 0.000000 10 H 3.917344 4.284641 3.879616 2.387278 0.000000 11 H 3.867001 5.253868 3.964772 4.284641 2.411577 12 H 2.463632 3.964772 2.343368 3.879616 3.075248 13 H 2.130353 4.570283 2.929614 4.904451 4.316792 14 H 2.130336 4.200101 3.048413 3.667674 2.769170 15 H 1.098267 2.761090 1.695338 4.189759 4.910898 16 H 1.098263 2.092157 1.893275 2.636744 3.626386 11 12 13 14 15 11 H 0.000000 12 H 1.845987 0.000000 13 H 2.993582 1.806460 0.000000 14 H 2.216419 1.901471 1.848052 0.000000 15 H 4.697544 3.052252 2.513117 3.119453 0.000000 16 H 4.244767 3.109449 3.119474 2.513117 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405637 -0.658536 0.442549 2 6 0 0.422931 -1.331941 -0.170642 3 6 0 -1.011750 -1.005184 -0.177637 4 6 0 -1.611564 0.028652 0.427834 5 6 0 -0.275126 1.527477 -0.279856 6 6 0 1.000037 1.164194 -0.273792 7 1 0 2.437617 -0.990739 0.381692 8 1 0 1.222668 0.241791 1.023906 9 1 0 0.691857 -2.225313 -0.733590 10 1 0 -1.635788 -1.695184 -0.744931 11 1 0 -2.685009 0.175969 0.356716 12 1 0 -1.062161 0.762181 1.012756 13 1 0 -0.653853 2.374500 0.307766 14 1 0 -1.038166 1.005700 -0.872905 15 1 0 1.763074 1.685959 0.319272 16 1 0 1.378765 0.317173 -0.861417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313430 4.2004573 2.4055176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9709570242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.426063011 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.9988 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700763. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-02 6.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-07 1.23D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-09 8.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 3.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.18445 -11.17401 -11.16308 -11.16289 -11.15943 Alpha occ. eigenvalues -- -11.15493 -1.13349 -1.03401 -1.02281 -0.84820 Alpha occ. eigenvalues -- -0.82746 -0.70011 -0.68028 -0.66695 -0.63033 Alpha occ. eigenvalues -- -0.59278 -0.57919 -0.54137 -0.50281 -0.49033 Alpha occ. eigenvalues -- -0.43015 -0.29688 -0.27730 Alpha virt. eigenvalues -- 0.12508 0.19261 0.26564 0.27609 0.30515 Alpha virt. eigenvalues -- 0.30773 0.32314 0.33161 0.33939 0.38578 Alpha virt. eigenvalues -- 0.40074 0.41472 0.44688 0.50730 0.53765 Alpha virt. eigenvalues -- 0.58713 0.70073 0.80037 0.90035 0.91204 Alpha virt. eigenvalues -- 0.97656 0.98061 1.03133 1.04204 1.06552 Alpha virt. eigenvalues -- 1.07050 1.09813 1.16092 1.19791 1.20589 Alpha virt. eigenvalues -- 1.24490 1.28750 1.29433 1.30978 1.31782 Alpha virt. eigenvalues -- 1.32681 1.35728 1.38723 1.40201 1.41879 Alpha virt. eigenvalues -- 1.45634 1.57841 1.65070 1.69359 1.71463 Alpha virt. eigenvalues -- 1.77657 1.87066 1.98296 2.09183 2.21388 Alpha virt. eigenvalues -- 2.43311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640753 0.491337 -0.086805 -0.001393 -0.044390 -0.189928 2 C 0.491337 5.326163 0.383261 -0.086586 -0.003945 -0.104710 3 C -0.086805 0.383261 5.266785 0.497779 -0.073518 -0.002240 4 C -0.001393 -0.086586 0.497779 5.527868 -0.129693 -0.030007 5 C -0.044390 -0.003945 -0.073518 -0.129693 5.612732 0.502907 6 C -0.189928 -0.104710 -0.002240 -0.030007 0.502907 5.737018 7 H 0.386555 -0.046973 0.002178 -0.000132 0.001120 -0.000141 8 H 0.429965 -0.043281 0.000376 0.003853 -0.023430 -0.083532 9 H -0.045971 0.407606 -0.033379 0.001939 -0.000014 0.000531 10 H 0.001992 -0.034661 0.406543 -0.044140 0.000280 -0.000028 11 H -0.000137 0.002267 -0.047701 0.388813 0.001568 0.000706 12 H 0.003620 -0.000024 -0.047737 0.424300 -0.067246 -0.016463 13 H 0.000523 -0.000228 0.002893 -0.007817 0.390911 -0.049066 14 H 0.002706 0.002967 -0.035251 -0.052409 0.425395 -0.045817 15 H -0.014873 0.004359 -0.000186 0.000361 -0.045566 0.389962 16 H -0.061135 -0.051595 0.002195 0.002699 -0.041677 0.428683 7 8 9 10 11 12 1 C 0.386555 0.429965 -0.045971 0.001992 -0.000137 0.003620 2 C -0.046973 -0.043281 0.407606 -0.034661 0.002267 -0.000024 3 C 0.002178 0.000376 -0.033379 0.406543 -0.047701 -0.047737 4 C -0.000132 0.003853 0.001939 -0.044140 0.388813 0.424300 5 C 0.001120 -0.023430 -0.000014 0.000280 0.001568 -0.067246 6 C -0.000141 -0.083532 0.000531 -0.000028 0.000706 -0.016463 7 H 0.437607 -0.018469 -0.002285 -0.000037 0.000001 -0.000073 8 H -0.018469 0.459013 0.001772 0.000059 -0.000082 0.004201 9 H -0.002285 0.001772 0.450141 -0.001223 -0.000039 0.000057 10 H -0.000037 0.000059 -0.001223 0.450732 -0.002397 0.001833 11 H 0.000001 -0.000082 -0.000039 -0.002397 0.446137 -0.019672 12 H -0.000073 0.004201 0.000057 0.001833 -0.019672 0.465436 13 H -0.000008 0.000051 0.000000 -0.000022 -0.000034 -0.002931 14 H -0.000026 0.000463 -0.000035 0.000159 0.000566 -0.022163 15 H -0.000154 -0.007067 -0.000040 -0.000001 -0.000004 -0.000063 16 H -0.000306 -0.022500 0.000438 -0.000031 -0.000019 0.000519 13 14 15 16 1 C 0.000523 0.002706 -0.014873 -0.061135 2 C -0.000228 0.002967 0.004359 -0.051595 3 C 0.002893 -0.035251 -0.000186 0.002195 4 C -0.007817 -0.052409 0.000361 0.002699 5 C 0.390911 0.425395 -0.045566 -0.041677 6 C -0.049066 -0.045817 0.389962 0.428683 7 H -0.000008 -0.000026 -0.000154 -0.000306 8 H 0.000051 0.000463 -0.007067 -0.022500 9 H 0.000000 -0.000035 -0.000040 0.000438 10 H -0.000022 0.000159 -0.000001 -0.000031 11 H -0.000034 0.000566 -0.000004 -0.000019 12 H -0.002931 -0.022163 -0.000063 0.000519 13 H 0.473502 -0.020227 -0.001858 0.001774 14 H -0.020227 0.448843 0.001772 -0.002599 15 H -0.001858 0.001772 0.472095 -0.019849 16 H 0.001774 -0.002599 -0.019849 0.447619 Mulliken charges: 1 1 C -0.512819 2 C -0.245956 3 C -0.235195 4 C -0.495436 5 C -0.505434 6 C -0.537874 7 H 0.241142 8 H 0.298608 9 H 0.220503 10 H 0.220942 11 H 0.230027 12 H 0.276408 13 H 0.212536 14 H 0.295656 15 H 0.221112 16 H 0.315782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026931 2 C -0.025454 3 C -0.014253 4 C 0.010998 5 C 0.002758 6 C -0.000981 APT charges: 1 1 C -0.842195 2 C -0.602481 3 C -0.605750 4 C -0.862605 5 C -0.870155 6 C -0.866870 7 H 0.618215 8 H 0.325107 9 H 0.561076 10 H 0.566709 11 H 0.617635 12 H 0.306251 13 H 0.510456 14 H 0.320864 15 H 0.503580 16 H 0.320162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101128 2 C -0.041405 3 C -0.039041 4 C 0.061281 5 C -0.038835 6 C -0.043128 Electronic spatial extent (au): = 573.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3332 Y= 0.3118 Z= 0.2428 Tot= 0.5169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3821 YY= -42.0813 ZZ= -42.5565 XY= -1.8857 XZ= 1.5852 YZ= 5.9173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2912 YY= -2.4080 ZZ= -2.8832 XY= -1.8857 XZ= 1.5852 YZ= 5.9173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2898 YYY= -3.6255 ZZZ= 0.0843 XYY= -1.4474 XXY= -0.0111 XXZ= 0.1011 XZZ= 0.1405 YZZ= -0.0921 YYZ= 1.6135 XYZ= 0.6250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.8320 YYYY= -354.1754 ZZZZ= -88.8194 XXXY= -8.2534 XXXZ= 6.7325 YYYX= -6.3292 YYYZ= 26.8687 ZZZX= 2.5903 ZZZY= 9.7985 XXYY= -115.0920 XXZZ= -78.8304 YYZZ= -76.9479 XXYZ= 8.3979 YYXZ= 3.1165 ZZXY= -1.0173 N-N= 2.339709570242D+02 E-N=-1.005996444309D+03 KE= 2.317089071022D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.596 -4.504 62.305 2.827 11.063 34.204 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 -0.082048696 0.006127438 0.021631655 2 6 -0.040036352 -0.014970737 0.030966424 3 6 -0.028881955 0.012967852 0.021440775 4 6 -0.062679705 -0.006357529 0.013677004 5 6 0.078989002 -0.020023362 -0.018339637 6 6 0.094546289 0.016772198 -0.026367345 7 1 0.006153042 -0.008140488 -0.001244019 8 1 -0.056881094 0.017638709 0.023158815 9 1 0.000818682 -0.004839791 -0.009455271 10 1 0.001220632 0.005103046 -0.009358623 11 1 0.006063683 0.007907447 -0.000899825 12 1 -0.044512199 -0.016764089 0.020705296 13 1 0.005439091 0.012849263 0.009936832 14 1 0.047768018 0.024052743 -0.038687225 15 1 0.012247277 -0.014214538 0.007457427 16 1 0.061794285 -0.018108161 -0.044622282 ------------------------------------------------------------------- Cartesian Forces: Max 0.094546289 RMS 0.032576143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168456068 RMS 0.026790976 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00777 -0.00045 0.00698 0.01183 0.01547 Eigenvalues --- 0.01880 0.02031 0.02172 0.02307 0.02390 Eigenvalues --- 0.02484 0.02944 0.03235 0.03727 0.04530 Eigenvalues --- 0.05286 0.05693 0.06202 0.06592 0.07503 Eigenvalues --- 0.08437 0.10437 0.13168 0.14668 0.15435 Eigenvalues --- 0.18250 0.19258 0.22751 0.27239 0.29421 Eigenvalues --- 0.32528 0.33715 0.33894 0.35775 0.35970 Eigenvalues --- 0.36018 0.36911 0.37088 0.37273 0.57538 Eigenvalues --- 0.58931 0.652631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D14 D13 D15 D2 1 0.30827 -0.28663 -0.27973 -0.24021 0.22564 D39 A4 D32 D29 D5 1 -0.18863 0.18688 0.18662 0.17766 -0.17485 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02364 -0.02364 0.07283 0.02307 2 R2 -0.48122 0.48122 -0.00011 -0.00045 3 R3 0.00298 -0.00298 -0.00005 0.00698 4 R4 0.00268 -0.00268 -0.00143 0.01183 5 R5 -0.05814 0.05814 0.00106 0.01547 6 R6 0.00006 -0.00006 0.00139 0.01880 7 R7 0.00907 -0.00907 -0.00088 0.02031 8 R8 0.00006 -0.00006 -0.00339 0.02172 9 R9 -0.26609 0.26609 0.00386 -0.00777 10 R10 0.00298 -0.00298 0.00701 0.02390 11 R11 -0.03047 0.03047 0.00019 0.02484 12 R12 0.07896 -0.07896 0.00279 0.02944 13 R13 -0.00719 0.00719 0.00449 0.03235 14 R14 -0.00066 0.00066 0.00078 0.03727 15 R15 -0.00066 0.00066 -0.00414 0.04530 16 R16 -0.00066 0.00066 -0.00235 0.05286 17 R17 -0.04652 0.04652 0.00681 0.05693 18 A1 0.02162 -0.02162 0.00494 0.06202 19 A2 0.04603 -0.04603 0.00095 0.06592 20 A3 0.02822 -0.02822 0.00114 0.07503 21 A4 -0.02668 0.02668 -0.00317 0.08437 22 A5 0.10252 -0.10252 0.02833 0.10437 23 A6 -0.07424 0.07424 0.03257 0.13168 24 A7 0.04916 -0.04916 -0.00862 0.14668 25 A8 -0.03086 0.03086 -0.00362 0.15435 26 A9 -0.01829 0.01829 0.02483 0.18250 27 A10 0.03219 -0.03219 0.00583 0.19258 28 A11 -0.00981 0.00981 0.06893 0.22751 29 A12 -0.02238 0.02238 -0.00041 0.27239 30 A13 -0.02348 0.02348 -0.02938 0.29421 31 A14 -0.06519 0.06519 -0.00273 0.32528 32 A15 -0.00878 0.00878 0.00072 0.33715 33 A16 0.03286 -0.03286 -0.00969 0.33894 34 A17 0.11779 -0.11779 -0.04240 0.35775 35 A18 0.07398 -0.07398 -0.00218 0.35970 36 A19 0.03514 -0.03514 -0.01630 0.36018 37 A20 0.01567 -0.01567 0.04205 0.36911 38 A21 0.07490 -0.07490 0.00865 0.37088 39 A22 -0.03677 0.03677 -0.05382 0.37273 40 A23 0.02896 -0.02896 0.01452 0.57538 41 A24 0.00781 -0.00781 0.00735 0.58931 42 A25 0.06820 -0.06820 0.02176 0.65263 43 A26 0.00522 -0.00522 0.000001000.00000 44 A27 0.04574 -0.04574 0.000001000.00000 45 A28 -0.04811 0.04811 0.000001000.00000 46 A29 0.04873 -0.04873 0.000001000.00000 47 A30 -0.00062 0.00062 0.000001000.00000 48 A31 -0.11905 0.11905 0.000001000.00000 49 A32 0.02642 -0.02642 0.000001000.00000 50 D1 0.11393 -0.11393 0.000001000.00000 51 D2 0.08340 -0.08340 0.000001000.00000 52 D3 0.09985 -0.09985 0.000001000.00000 53 D4 0.06932 -0.06932 0.000001000.00000 54 D5 0.24589 -0.24589 0.000001000.00000 55 D6 0.21536 -0.21536 0.000001000.00000 56 D7 -0.10790 0.10790 0.000001000.00000 57 D8 -0.12570 0.12570 0.000001000.00000 58 D9 -0.14144 0.14144 0.000001000.00000 59 D10 -0.04821 0.04821 0.000001000.00000 60 D11 -0.06601 0.06601 0.000001000.00000 61 D12 -0.08175 0.08175 0.000001000.00000 62 D13 -0.09259 0.09259 0.000001000.00000 63 D14 -0.11038 0.11038 0.000001000.00000 64 D15 -0.12612 0.12612 0.000001000.00000 65 D16 -0.03035 0.03035 0.000001000.00000 66 D17 -0.04769 0.04769 0.000001000.00000 67 D18 -0.00061 0.00061 0.000001000.00000 68 D19 -0.01795 0.01795 0.000001000.00000 69 D20 -0.10280 0.10280 0.000001000.00000 70 D21 -0.12401 0.12401 0.000001000.00000 71 D22 -0.23661 0.23661 0.000001000.00000 72 D23 -0.08501 0.08501 0.000001000.00000 73 D24 -0.10622 0.10622 0.000001000.00000 74 D25 -0.21881 0.21881 0.000001000.00000 75 D26 0.06893 -0.06893 0.000001000.00000 76 D27 0.08221 -0.08221 0.000001000.00000 77 D28 0.09638 -0.09638 0.000001000.00000 78 D29 0.15485 -0.15485 0.000001000.00000 79 D30 0.16813 -0.16813 0.000001000.00000 80 D31 0.18229 -0.18229 0.000001000.00000 81 D32 0.02636 -0.02636 0.000001000.00000 82 D33 0.03964 -0.03964 0.000001000.00000 83 D34 0.05380 -0.05380 0.000001000.00000 84 D35 0.02497 -0.02497 0.000001000.00000 85 D36 -0.08250 0.08250 0.000001000.00000 86 D37 0.01379 -0.01379 0.000001000.00000 87 D38 -0.01771 0.01771 0.000001000.00000 88 D39 0.11250 -0.11250 0.000001000.00000 89 D40 0.03946 -0.03946 0.000001000.00000 90 D41 0.00795 -0.00795 0.000001000.00000 91 D42 0.13816 -0.13816 0.000001000.00000 92 D43 -0.09770 0.09770 0.000001000.00000 93 D44 -0.12921 0.12921 0.000001000.00000 94 D45 0.00100 -0.00100 0.000001000.00000 95 D46 -0.02157 0.02157 0.000001000.00000 96 D47 0.10532 -0.10532 0.000001000.00000 97 D48 0.12794 -0.12794 0.000001000.00000 RFO step: Lambda0=8.526863656D-02 Lambda=-5.34183487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.07233662 RMS(Int)= 0.00499930 Iteration 2 RMS(Cart)= 0.00442464 RMS(Int)= 0.00189069 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00189061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00189061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.00759 0.00000 -0.00594 -0.00647 2.52547 R2 3.77945 0.16846 0.00000 -0.07321 -0.07204 3.70741 R3 2.05194 -0.00823 0.00000 -0.00030 -0.00030 2.05163 R4 2.05454 -0.02783 0.00000 -0.02236 -0.02236 2.03218 R5 2.78061 -0.03079 0.00000 -0.02938 -0.02984 2.75078 R6 2.05915 -0.01061 0.00000 -0.00469 -0.00469 2.05446 R7 2.53194 0.00479 0.00000 -0.00169 -0.00165 2.53029 R8 2.05915 -0.01064 0.00000 -0.00606 -0.00606 2.05309 R9 4.02355 0.10043 0.00000 -0.10971 -0.11309 3.91046 R10 2.05194 -0.00796 0.00000 -0.00291 -0.00291 2.04903 R11 2.05454 -0.00936 0.00000 -0.02849 -0.02596 2.02859 R12 2.50562 0.01084 0.00000 0.03560 0.03597 2.54159 R13 2.07542 -0.03053 0.00000 -0.01462 -0.01539 2.06002 R14 2.07542 -0.04110 0.00000 -0.01265 -0.01265 2.06277 R15 2.07542 -0.01531 0.00000 -0.01215 -0.01215 2.06328 R16 2.07542 -0.04418 0.00000 -0.02527 -0.02527 2.05014 R17 3.41372 0.04397 0.00000 0.07978 0.08175 3.49546 A1 1.71670 0.03020 0.00000 -0.00731 -0.00887 1.70783 A2 2.11490 -0.00714 0.00000 0.01566 0.01635 2.13125 A3 2.13825 0.01771 0.00000 0.04508 0.04436 2.18262 A4 2.03923 -0.02180 0.00000 0.01424 0.01502 2.05425 A5 0.93065 0.02757 0.00000 0.04188 0.04222 0.97287 A6 2.03003 -0.01057 0.00000 -0.06074 -0.06185 1.96818 A7 2.22143 -0.01065 0.00000 0.04669 0.04337 2.26480 A8 2.05725 0.00575 0.00000 -0.02407 -0.02251 2.03474 A9 2.00451 0.00489 0.00000 -0.02262 -0.02104 1.98347 A10 2.22143 -0.00413 0.00000 0.02292 0.02048 2.24191 A11 2.00451 0.00135 0.00000 -0.00865 -0.00750 1.99701 A12 2.05725 0.00279 0.00000 -0.01427 -0.01309 2.04416 A13 1.68301 0.03301 0.00000 0.01959 0.02017 1.70318 A14 2.11490 -0.01063 0.00000 -0.04250 -0.04370 2.07120 A15 2.13825 0.02022 0.00000 -0.00769 -0.01523 2.12302 A16 2.09814 -0.01897 0.00000 -0.03395 -0.03574 2.06240 A17 0.91055 -0.00152 0.00000 0.11471 0.11531 1.02587 A18 2.03003 -0.00959 0.00000 0.05019 0.05448 2.08451 A19 1.99244 -0.00660 0.00000 0.01165 0.00787 2.00031 A20 1.71997 -0.01755 0.00000 0.01568 0.01697 1.73694 A21 0.93843 0.03361 0.00000 0.06867 0.07061 1.00904 A22 2.14183 0.00690 0.00000 -0.00925 -0.00969 2.13214 A23 2.14180 -0.00517 0.00000 0.00804 0.00525 2.14705 A24 1.99956 -0.00173 0.00000 0.00122 -0.00066 1.99890 A25 2.03351 -0.04434 0.00000 0.02906 0.02743 2.06094 A26 1.66962 0.01508 0.00000 -0.02913 -0.02921 1.64041 A27 0.95063 0.05308 0.00000 0.06859 0.06849 1.01912 A28 2.14180 0.00558 0.00000 -0.02818 -0.02723 2.11457 A29 2.14183 -0.01598 0.00000 0.02280 0.01994 2.16177 A30 1.99956 0.01040 0.00000 0.00538 0.00577 2.00533 A31 2.10184 0.00795 0.00000 -0.10458 -0.10456 1.99728 A32 1.15753 0.02767 0.00000 0.04038 0.03796 1.19548 D1 -0.89916 -0.01198 0.00000 0.10016 0.10080 -0.79835 D2 2.24244 -0.01451 0.00000 0.07860 0.07872 2.32116 D3 -3.14159 -0.00473 0.00000 0.07702 0.07724 -3.06435 D4 0.00000 -0.00726 0.00000 0.05546 0.05516 0.05516 D5 0.00000 0.03729 0.00000 0.13211 0.13216 0.13216 D6 3.14159 0.03476 0.00000 0.11055 0.11008 -3.03152 D7 0.77152 0.00254 0.00000 0.00320 0.00271 0.77422 D8 3.05836 -0.00427 0.00000 -0.03743 -0.03815 3.02020 D9 -1.19556 -0.01536 0.00000 -0.02551 -0.02693 -1.22250 D10 3.06411 0.00362 0.00000 0.02667 0.02658 3.09069 D11 -0.93224 -0.00320 0.00000 -0.01396 -0.01428 -0.94652 D12 1.09703 -0.01429 0.00000 -0.00204 -0.00306 1.09397 D13 -1.40327 0.01319 0.00000 -0.04684 -0.04631 -1.44958 D14 0.88357 0.00637 0.00000 -0.08746 -0.08717 0.79640 D15 2.91283 -0.00472 0.00000 -0.07555 -0.07595 2.83689 D16 0.00001 0.00654 0.00000 -0.06576 -0.06615 -0.06615 D17 -3.14159 0.00340 0.00000 -0.08074 -0.08209 3.05951 D18 -3.14159 0.00900 0.00000 -0.04475 -0.04460 3.09700 D19 0.00001 0.00586 0.00000 -0.05974 -0.06054 -0.06053 D20 0.84988 0.00639 0.00000 -0.03484 -0.03693 0.81294 D21 -3.14159 0.00333 0.00000 -0.09203 -0.09475 3.04685 D22 0.00000 -0.00815 0.00000 -0.19661 -0.19668 -0.19667 D23 -2.29172 0.00962 0.00000 -0.01946 -0.02062 -2.31234 D24 0.00000 0.00655 0.00000 -0.07665 -0.07844 -0.07844 D25 3.14159 -0.00493 0.00000 -0.18123 -0.18037 2.96122 D26 -0.71318 0.00116 0.00000 0.13261 0.12959 -0.58359 D27 -3.01342 0.00943 0.00000 0.12563 0.12416 -2.88926 D28 1.27535 0.00424 0.00000 0.14701 0.14516 1.42051 D29 -3.01609 -0.00098 0.00000 0.19513 0.19254 -2.82355 D30 0.96685 0.00729 0.00000 0.18815 0.18711 1.15396 D31 -1.02757 0.00210 0.00000 0.20953 0.20811 -0.81946 D32 1.49776 -0.00027 0.00000 0.05476 0.05766 1.55542 D33 -0.80248 0.00799 0.00000 0.04778 0.05223 -0.75025 D34 -2.79690 0.00280 0.00000 0.06916 0.07323 -2.72367 D35 1.76305 0.01337 0.00000 0.06576 0.06470 1.82776 D36 -1.37854 0.00242 0.00000 -0.03406 -0.03799 -1.41653 D37 -0.03425 0.00177 0.00000 -0.10497 -0.10516 -0.13940 D38 -2.07347 0.01761 0.00000 -0.06517 -0.06436 -2.13783 D39 1.06813 0.04160 0.00000 -0.00295 -0.00219 1.06594 D40 2.03922 -0.02453 0.00000 -0.07851 -0.08087 1.95835 D41 0.00000 -0.00869 0.00000 -0.03871 -0.04007 -0.04007 D42 -3.14159 0.01530 0.00000 0.02350 0.02210 -3.11949 D43 -1.10235 -0.03451 0.00000 -0.19425 -0.19516 -1.29750 D44 -3.14157 -0.01866 0.00000 -0.15445 -0.15436 2.98726 D45 0.00003 0.00532 0.00000 -0.09223 -0.09219 -0.09216 D46 -1.81743 0.00483 0.00000 -0.02877 -0.02994 -1.84737 D47 1.32414 0.01406 0.00000 0.07830 0.07537 1.39950 D48 -0.99414 0.00254 0.00000 0.13719 0.13165 -0.86250 Item Value Threshold Converged? Maximum Force 0.168456 0.000450 NO RMS Force 0.026791 0.000300 NO Maximum Displacement 0.303253 0.001800 NO RMS Displacement 0.072178 0.001200 NO Predicted change in Energy=-8.174087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088161 -1.148124 -0.007614 2 6 0 2.013616 -1.991872 1.026098 3 6 0 2.052923 -3.446868 1.045031 4 6 0 2.105866 -4.291959 0.007794 5 6 0 3.600980 -3.330632 -1.051736 6 6 0 3.598837 -1.990925 -0.933091 7 1 0 2.116201 -0.071226 0.127290 8 1 0 2.078335 -1.437713 -1.043224 9 1 0 1.928584 -1.545105 2.013578 10 1 0 2.052072 -3.883316 2.039959 11 1 0 2.219286 -5.351995 0.205691 12 1 0 1.946921 -3.957472 -0.999786 13 1 0 3.487654 -3.828069 -2.015100 14 1 0 3.818062 -4.001209 -0.218231 15 1 0 3.519496 -1.346235 -1.810697 16 1 0 3.729137 -1.467230 0.008052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336423 0.000000 3 C 2.528542 1.455650 0.000000 4 C 3.143923 2.517112 1.338970 0.000000 5 C 2.853447 2.937583 2.608912 2.069329 0.000000 6 C 1.961878 2.520188 2.902169 2.899826 1.344952 7 H 1.085677 2.123031 3.498744 4.222438 3.770730 8 H 1.075383 2.143216 2.897957 3.041730 2.429334 9 H 2.065980 1.087174 2.137813 3.405849 3.921883 10 H 3.416890 2.146382 1.086449 2.073542 3.501878 11 H 4.211322 3.464938 2.088463 1.084299 2.752474 12 H 2.982750 2.823516 2.110268 1.073482 1.769615 13 H 3.629145 3.846205 3.401201 2.493317 1.090118 14 H 3.343204 2.973519 2.240277 1.751353 1.091571 15 H 2.310645 3.275962 3.836493 3.739326 2.126146 16 H 1.671789 2.062688 2.793562 3.257930 2.147520 6 7 8 9 10 6 C 0.000000 7 H 2.647237 0.000000 8 H 1.621758 1.799674 0.000000 9 H 3.416337 2.401167 3.062352 0.000000 10 H 3.848721 4.265495 3.935440 2.341618 0.000000 11 H 3.807464 5.282358 4.111115 4.224379 2.355742 12 H 2.569160 4.049923 2.523558 3.860080 3.042467 13 H 2.134995 4.537025 2.940157 4.885987 4.302028 14 H 2.144837 4.296567 3.206053 3.818841 2.869153 15 H 1.091839 2.711214 1.635337 4.146761 4.839180 16 H 1.084889 2.136495 1.957345 2.696330 3.574726 11 12 13 14 15 11 H 0.000000 12 H 1.863344 0.000000 13 H 2.977082 1.849720 0.000000 14 H 2.135513 2.028277 1.835179 0.000000 15 H 4.669313 3.154224 2.490441 3.110302 0.000000 16 H 4.172543 3.223870 3.118496 2.545616 1.834785 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 1.520215 -0.436964 0.403273 2 6 0 0.603710 -1.252519 -0.126742 3 6 0 -0.845869 -1.125031 -0.163944 4 6 0 -1.613110 -0.179254 0.392553 5 6 0 -0.514688 1.462048 -0.225280 6 6 0 0.812016 1.253260 -0.297128 7 1 0 2.585212 -0.619957 0.298437 8 1 0 1.303673 0.425540 1.007959 9 1 0 0.976056 -2.143177 -0.626776 10 1 0 -1.350495 -1.900422 -0.733587 11 1 0 -2.678329 -0.187837 0.190225 12 1 0 -1.216289 0.523274 1.100615 13 1 0 -0.948005 2.223519 0.423376 14 1 0 -1.231684 0.962557 -0.879461 15 1 0 1.512403 1.869810 0.269824 16 1 0 1.273808 0.517461 -0.946999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441456 4.1952204 2.4121294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5669133573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 -0.000571 -0.003878 -0.071307 Ang= -8.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.434613858 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.9987 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 -0.078938296 0.015524535 0.005182261 2 6 -0.043726123 -0.021056517 0.040386913 3 6 -0.028536620 0.023286833 0.029614071 4 6 -0.055763205 -0.003044697 0.013255102 5 6 0.070214304 -0.009262908 -0.016001691 6 6 0.091467492 -0.000267470 -0.026460541 7 1 0.006463697 -0.007957356 0.003530661 8 1 -0.057052394 0.010760408 0.017308728 9 1 0.004185205 -0.003363028 -0.006847430 10 1 0.003944272 0.004641413 -0.006816058 11 1 0.003347630 0.006286908 -0.007939463 12 1 -0.035174189 -0.017980020 0.012101963 13 1 0.005748355 0.010541253 0.006396064 14 1 0.038553433 0.021054429 -0.032834572 15 1 0.015676922 -0.012995513 0.004537617 16 1 0.059589517 -0.016168269 -0.035413626 ------------------------------------------------------------------- Cartesian Forces: Max 0.091467492 RMS 0.030555471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163152641 RMS 0.025178462 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00660 0.00002 0.00695 0.01163 0.01183 Eigenvalues --- 0.01547 0.01872 0.02024 0.02185 0.02397 Eigenvalues --- 0.02480 0.02936 0.03249 0.03722 0.04514 Eigenvalues --- 0.05300 0.05700 0.06216 0.06568 0.07484 Eigenvalues --- 0.08431 0.10406 0.13183 0.14664 0.15429 Eigenvalues --- 0.18219 0.19205 0.23052 0.27164 0.29482 Eigenvalues --- 0.32491 0.33718 0.33894 0.35791 0.35969 Eigenvalues --- 0.36018 0.36926 0.37086 0.37300 0.57597 Eigenvalues --- 0.58889 0.652001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 R2 D15 D2 1 0.31650 0.30492 -0.28083 0.27172 -0.22306 A4 D32 D23 R9 D5 1 -0.17118 -0.17013 0.16971 -0.16669 0.16210 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02591 -0.02591 0.06404 0.01163 2 R2 -0.44610 0.44610 -0.00037 0.00002 3 R3 0.00330 -0.00330 0.00016 0.00695 4 R4 0.00480 -0.00480 0.00120 -0.00660 5 R5 -0.05707 0.05707 -0.00115 0.01183 6 R6 0.00045 -0.00045 0.00195 0.01547 7 R7 0.01487 -0.01487 0.00150 0.01872 8 R8 0.00056 -0.00056 -0.00111 0.02024 9 R9 -0.25624 0.25624 -0.00115 0.02185 10 R10 0.00351 -0.00351 0.00513 0.02397 11 R11 -0.02136 0.02136 -0.00042 0.02480 12 R12 0.07940 -0.07940 0.00267 0.02936 13 R13 -0.00052 0.00052 0.00532 0.03249 14 R14 0.00032 -0.00032 0.00103 0.03722 15 R15 0.00028 -0.00028 -0.00482 0.04514 16 R16 0.00136 -0.00136 0.00419 0.05300 17 R17 -0.03207 0.03207 0.00389 0.05700 18 A1 0.02662 -0.02662 0.00605 0.06216 19 A2 0.03492 -0.03492 0.00151 0.06568 20 A3 0.02627 -0.02627 0.00098 0.07484 21 A4 -0.02800 0.02800 -0.00287 0.08431 22 A5 0.10333 -0.10333 0.02252 0.10406 23 A6 -0.06745 0.06745 0.02632 0.13183 24 A7 0.03470 -0.03470 -0.00747 0.14664 25 A8 -0.02459 0.02459 -0.00325 0.15429 26 A9 -0.01055 0.01055 0.02173 0.18219 27 A10 0.03005 -0.03005 0.00642 0.19205 28 A11 -0.00892 0.00892 0.06756 0.23052 29 A12 -0.02133 0.02133 0.00142 0.27164 30 A13 -0.01730 0.01730 -0.03642 0.29482 31 A14 -0.06307 0.06307 -0.00162 0.32491 32 A15 -0.01395 0.01395 0.00375 0.33718 33 A16 0.02878 -0.02878 -0.00725 0.33894 34 A17 0.11949 -0.11949 -0.03563 0.35791 35 A18 0.06610 -0.06610 -0.00248 0.35969 36 A19 0.03750 -0.03750 -0.01395 0.36018 37 A20 0.01591 -0.01591 0.03622 0.36926 38 A21 0.08004 -0.08004 0.00795 0.37086 39 A22 -0.04263 0.04263 -0.05170 0.37300 40 A23 0.02496 -0.02496 0.02377 0.57597 41 A24 0.00475 -0.00475 0.00528 0.58889 42 A25 0.06140 -0.06140 0.01781 0.65200 43 A26 0.00923 -0.00923 0.000001000.00000 44 A27 0.05330 -0.05330 0.000001000.00000 45 A28 -0.04438 0.04438 0.000001000.00000 46 A29 0.03648 -0.03648 0.000001000.00000 47 A30 0.00106 -0.00106 0.000001000.00000 48 A31 -0.11635 0.11635 0.000001000.00000 49 A32 0.02482 -0.02482 0.000001000.00000 50 D1 0.11702 -0.11702 0.000001000.00000 51 D2 0.08998 -0.08998 0.000001000.00000 52 D3 0.10614 -0.10614 0.000001000.00000 53 D4 0.07909 -0.07909 0.000001000.00000 54 D5 0.25969 -0.25969 0.000001000.00000 55 D6 0.23264 -0.23264 0.000001000.00000 56 D7 -0.11454 0.11454 0.000001000.00000 57 D8 -0.13128 0.13128 0.000001000.00000 58 D9 -0.14853 0.14853 0.000001000.00000 59 D10 -0.06506 0.06506 0.000001000.00000 60 D11 -0.08180 0.08180 0.000001000.00000 61 D12 -0.09905 0.09905 0.000001000.00000 62 D13 -0.09170 0.09170 0.000001000.00000 63 D14 -0.10843 0.10843 0.000001000.00000 64 D15 -0.12569 0.12569 0.000001000.00000 65 D16 -0.02248 0.02248 0.000001000.00000 66 D17 -0.03850 0.03850 0.000001000.00000 67 D18 0.00409 -0.00409 0.000001000.00000 68 D19 -0.01193 0.01193 0.000001000.00000 69 D20 -0.11253 0.11253 0.000001000.00000 70 D21 -0.12690 0.12690 0.000001000.00000 71 D22 -0.24762 0.24762 0.000001000.00000 72 D23 -0.09626 0.09626 0.000001000.00000 73 D24 -0.11063 0.11063 0.000001000.00000 74 D25 -0.23135 0.23135 0.000001000.00000 75 D26 0.06337 -0.06337 0.000001000.00000 76 D27 0.08139 -0.08139 0.000001000.00000 77 D28 0.09238 -0.09238 0.000001000.00000 78 D29 0.14066 -0.14066 0.000001000.00000 79 D30 0.15868 -0.15868 0.000001000.00000 80 D31 0.16966 -0.16966 0.000001000.00000 81 D32 0.03035 -0.03035 0.000001000.00000 82 D33 0.04837 -0.04837 0.000001000.00000 83 D34 0.05936 -0.05936 0.000001000.00000 84 D35 0.02789 -0.02789 0.000001000.00000 85 D36 -0.10113 0.10113 0.000001000.00000 86 D37 0.01947 -0.01947 0.000001000.00000 87 D38 -0.01141 0.01141 0.000001000.00000 88 D39 0.12886 -0.12886 0.000001000.00000 89 D40 0.04215 -0.04215 0.000001000.00000 90 D41 0.01127 -0.01127 0.000001000.00000 91 D42 0.15153 -0.15153 0.000001000.00000 92 D43 -0.10199 0.10199 0.000001000.00000 93 D44 -0.13287 0.13287 0.000001000.00000 94 D45 0.00740 -0.00740 0.000001000.00000 95 D46 -0.03286 0.03286 0.000001000.00000 96 D47 0.09837 -0.09837 0.000001000.00000 97 D48 0.11807 -0.11807 0.000001000.00000 RFO step: Lambda0=7.011606746D-02 Lambda=-4.70372370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04186129 RMS(Int)= 0.00218432 Iteration 2 RMS(Cart)= 0.00182155 RMS(Int)= 0.00130105 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00130104 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52547 0.01769 0.00000 0.01809 0.01778 2.54325 R2 3.70741 0.16315 0.00000 -0.16390 -0.16440 3.54301 R3 2.05163 -0.00729 0.00000 -0.00459 -0.00459 2.04705 R4 2.03218 -0.01904 0.00000 0.00308 0.00308 2.03526 R5 2.75078 -0.03541 0.00000 -0.05296 -0.05273 2.69805 R6 2.05446 -0.00793 0.00000 -0.00352 -0.00352 2.05094 R7 2.53029 0.01708 0.00000 0.01321 0.01381 2.54410 R8 2.05309 -0.00811 0.00000 -0.00339 -0.00339 2.04970 R9 3.91046 0.08855 0.00000 -0.08804 -0.08861 3.82185 R10 2.04903 -0.00725 0.00000 -0.00268 -0.00268 2.04635 R11 2.02859 -0.00293 0.00000 -0.01205 -0.01096 2.01762 R12 2.54159 -0.00009 0.00000 0.03711 0.03682 2.57841 R13 2.06002 -0.02352 0.00000 -0.00776 -0.00852 2.05151 R14 2.06277 -0.03034 0.00000 -0.00388 -0.00388 2.05889 R15 2.06328 -0.01246 0.00000 -0.00851 -0.00851 2.05477 R16 2.05014 -0.03137 0.00000 -0.00263 -0.00263 2.04751 R17 3.49546 0.03700 0.00000 0.04301 0.04376 3.53922 A1 1.70783 0.02973 0.00000 0.03601 0.03785 1.74569 A2 2.13125 -0.01104 0.00000 0.02412 0.02430 2.15555 A3 2.18262 0.01695 0.00000 -0.01062 -0.01853 2.16409 A4 2.05425 -0.02132 0.00000 -0.07112 -0.07258 1.98167 A5 0.97287 0.02540 0.00000 0.10047 0.10301 1.07587 A6 1.96818 -0.00755 0.00000 -0.01811 -0.01501 1.95318 A7 2.26480 -0.01359 0.00000 -0.01467 -0.01640 2.24840 A8 2.03474 0.00709 0.00000 0.00101 0.00143 2.03616 A9 1.98347 0.00644 0.00000 0.01286 0.01330 1.99677 A10 2.24191 -0.00669 0.00000 -0.00943 -0.01012 2.23179 A11 1.99701 0.00202 0.00000 0.01345 0.01346 2.01047 A12 2.04416 0.00462 0.00000 -0.00453 -0.00451 2.03965 A13 1.70318 0.03152 0.00000 0.01500 0.01589 1.71907 A14 2.07120 -0.00743 0.00000 -0.01554 -0.01598 2.05522 A15 2.12302 0.01786 0.00000 -0.00424 -0.00668 2.11634 A16 2.06240 -0.01943 0.00000 -0.03821 -0.03921 2.02318 A17 1.02587 -0.00066 0.00000 0.07564 0.07627 1.10213 A18 2.08451 -0.01134 0.00000 0.01491 0.01633 2.10084 A19 2.00031 -0.00318 0.00000 0.00036 -0.00050 1.99981 A20 1.73694 -0.01595 0.00000 -0.00363 -0.00380 1.73315 A21 1.00904 0.02958 0.00000 0.07528 0.07558 1.08462 A22 2.13214 0.00417 0.00000 -0.02216 -0.02205 2.11009 A23 2.14705 -0.00423 0.00000 0.01035 0.00903 2.15607 A24 1.99890 -0.00086 0.00000 0.00563 0.00491 2.00381 A25 2.06094 -0.04586 0.00000 -0.00108 -0.00173 2.05922 A26 1.64041 0.01942 0.00000 0.00772 0.00813 1.64855 A27 1.01912 0.05095 0.00000 0.07642 0.07635 1.09547 A28 2.11457 0.00226 0.00000 -0.01886 -0.01891 2.09566 A29 2.16177 -0.01413 0.00000 0.00988 0.00840 2.17017 A30 2.00533 0.01068 0.00000 0.00450 0.00267 2.00800 A31 1.99728 0.00557 0.00000 -0.08809 -0.08721 1.91007 A32 1.19548 0.02472 0.00000 0.02233 0.02208 1.21756 D1 -0.79835 -0.01338 0.00000 0.01173 0.01111 -0.78725 D2 2.32116 -0.01661 0.00000 -0.03623 -0.03649 2.28466 D3 -3.06435 -0.00404 0.00000 0.05892 0.05857 -3.00579 D4 0.05516 -0.00727 0.00000 0.01097 0.01097 0.06612 D5 0.13216 0.03592 0.00000 0.17095 0.17048 0.30264 D6 -3.03152 0.03270 0.00000 0.12299 0.12288 -2.90864 D7 0.77422 0.00664 0.00000 -0.01559 -0.01447 0.75976 D8 3.02020 0.00013 0.00000 -0.03393 -0.03288 2.98732 D9 -1.22250 -0.01173 0.00000 -0.05149 -0.04970 -1.27220 D10 3.09069 0.00282 0.00000 -0.00140 -0.00083 3.08986 D11 -0.94652 -0.00369 0.00000 -0.01974 -0.01925 -0.96576 D12 1.09397 -0.01555 0.00000 -0.03730 -0.03607 1.05790 D13 -1.44958 0.01650 0.00000 0.05976 0.05641 -1.39317 D14 0.79640 0.00998 0.00000 0.04141 0.03799 0.83439 D15 2.83689 -0.00187 0.00000 0.02386 0.02117 2.85806 D16 -0.06615 0.00647 0.00000 0.00185 0.00170 -0.06445 D17 3.05951 0.00315 0.00000 -0.03880 -0.03880 3.02071 D18 3.09700 0.00960 0.00000 0.04878 0.04852 -3.13766 D19 -0.06053 0.00628 0.00000 0.00813 0.00803 -0.05250 D20 0.81294 0.00866 0.00000 -0.02513 -0.02439 0.78855 D21 3.04685 0.00438 0.00000 -0.07157 -0.07118 2.97566 D22 -0.19667 -0.00674 0.00000 -0.12630 -0.12597 -0.32264 D23 -2.31234 0.01208 0.00000 0.01633 0.01655 -2.29579 D24 -0.07844 0.00780 0.00000 -0.03012 -0.03024 -0.10868 D25 2.96122 -0.00332 0.00000 -0.08484 -0.08503 2.87619 D26 -0.58359 -0.00013 0.00000 -0.00205 -0.00235 -0.58594 D27 -2.88926 0.00885 0.00000 0.02871 0.02867 -2.86059 D28 1.42051 0.00264 0.00000 0.02627 0.02592 1.44643 D29 -2.82355 -0.00393 0.00000 0.02869 0.02815 -2.79540 D30 1.15396 0.00506 0.00000 0.05946 0.05917 1.21313 D31 -0.81946 -0.00115 0.00000 0.05702 0.05642 -0.76303 D32 1.55542 0.00131 0.00000 -0.03394 -0.03256 1.52287 D33 -0.75025 0.01030 0.00000 -0.00317 -0.00153 -0.75178 D34 -2.72367 0.00408 0.00000 -0.00561 -0.00428 -2.72795 D35 1.82776 0.01659 0.00000 0.05523 0.05633 1.88409 D36 -1.41653 0.00562 0.00000 -0.00165 -0.00175 -1.41828 D37 -0.13940 0.00378 0.00000 0.01301 0.01325 -0.12616 D38 -2.13783 0.01526 0.00000 0.01904 0.01917 -2.11866 D39 1.06594 0.03917 0.00000 0.11068 0.11093 1.17687 D40 1.95835 -0.01927 0.00000 -0.01187 -0.01203 1.94633 D41 -0.04007 -0.00780 0.00000 -0.00584 -0.00610 -0.04617 D42 -3.11949 0.01611 0.00000 0.08580 0.08566 -3.03383 D43 -1.29750 -0.02954 0.00000 -0.08063 -0.08084 -1.37834 D44 2.98726 -0.01806 0.00000 -0.07460 -0.07491 2.91234 D45 -0.09216 0.00584 0.00000 0.01704 0.01684 -0.07532 D46 -1.84737 0.00312 0.00000 0.02674 0.02565 -1.82172 D47 1.39950 0.01281 0.00000 0.08961 0.08835 1.48785 D48 -0.86250 0.00458 0.00000 0.03944 0.03850 -0.82400 Item Value Threshold Converged? Maximum Force 0.163153 0.000450 NO RMS Force 0.025178 0.000300 NO Maximum Displacement 0.178859 0.001800 NO RMS Displacement 0.041933 0.001200 NO Predicted change in Energy=-1.014540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122171 -1.176955 -0.022221 2 6 0 1.998667 -2.011912 1.026043 3 6 0 2.025134 -3.439329 1.041383 4 6 0 2.113367 -4.275667 -0.009911 5 6 0 3.586960 -3.329460 -1.021581 6 6 0 3.575481 -1.970342 -0.901774 7 1 0 2.210849 -0.101895 0.076843 8 1 0 1.996922 -1.476936 -1.049004 9 1 0 1.926422 -1.554146 2.007437 10 1 0 2.021680 -3.890578 2.027710 11 1 0 2.278319 -5.326315 0.193955 12 1 0 1.884806 -3.947277 -0.999790 13 1 0 3.467900 -3.804750 -1.990330 14 1 0 3.874524 -4.002420 -0.214438 15 1 0 3.489071 -1.345977 -1.787780 16 1 0 3.783859 -1.435990 0.017470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345832 0.000000 3 C 2.501801 1.427745 0.000000 4 C 3.098749 2.492176 1.346278 0.000000 5 C 2.788836 2.907124 2.589825 2.022438 0.000000 6 C 1.874882 2.490893 2.887449 2.871884 1.364437 7 H 1.083250 2.143401 3.478979 4.175811 3.676601 8 H 1.077014 2.142901 2.867317 2.987669 2.441479 9 H 2.073669 1.085313 2.120594 3.392833 3.883822 10 H 3.402362 2.129143 1.084656 2.075716 3.473202 11 H 4.157921 3.428679 2.083975 1.082881 2.679085 12 H 2.947316 2.804033 2.108102 1.067680 1.810939 13 H 3.548203 3.804131 3.377335 2.445113 1.085610 14 H 3.330306 3.003290 2.305298 1.793925 1.089517 15 H 2.239236 3.253056 3.811745 3.692758 2.128579 16 H 1.682225 2.129746 2.855675 3.294701 2.168784 6 7 8 9 10 6 C 0.000000 7 H 2.512171 0.000000 8 H 1.660414 1.789981 0.000000 9 H 3.369884 2.432514 3.058229 0.000000 10 H 3.831903 4.265652 3.910557 2.338461 0.000000 11 H 3.761091 5.226168 4.054855 4.200215 2.343046 12 H 2.603125 4.006546 2.473374 3.843465 3.031123 13 H 2.135786 4.423179 2.910084 4.839784 4.271248 14 H 2.165918 4.250500 3.255758 3.837430 2.910802 15 H 1.087338 2.580389 1.670164 4.109607 4.815204 16 H 1.083495 2.063418 2.081391 2.724702 3.629234 11 12 13 14 15 11 H 0.000000 12 H 1.865911 0.000000 13 H 2.915709 1.872877 0.000000 14 H 2.113611 2.139812 1.832541 0.000000 15 H 4.608284 3.156162 2.467193 3.111377 0.000000 16 H 4.175215 3.308743 3.121235 2.578480 1.831373 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 1.463135 -0.495851 0.390501 2 6 0 0.501798 -1.289744 -0.116284 3 6 0 -0.909565 -1.076704 -0.149792 4 6 0 -1.603984 -0.054281 0.383967 5 6 0 -0.419694 1.465041 -0.231967 6 6 0 0.909333 1.161512 -0.288939 7 1 0 2.522372 -0.683558 0.263173 8 1 0 1.277756 0.305788 1.085462 9 1 0 0.831487 -2.190820 -0.623502 10 1 0 -1.473581 -1.808533 -0.717938 11 1 0 -2.653100 0.030161 0.129295 12 1 0 -1.181218 0.565957 1.143252 13 1 0 -0.784837 2.249189 0.424030 14 1 0 -1.156395 1.076817 -0.934535 15 1 0 1.624830 1.735495 0.294939 16 1 0 1.346545 0.459663 -0.989094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6558317 4.2579092 2.4665196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9338994454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.001762 0.001881 0.033149 Ang= 3.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.447267294 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.9989 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 -0.067638023 0.005285306 -0.020672181 2 6 -0.041299182 -0.029319629 0.049183950 3 6 -0.027505131 0.034900638 0.036704827 4 6 -0.037669360 0.001525387 -0.003761695 5 6 0.052850251 -0.023218092 -0.001871497 6 6 0.074340070 0.015637093 -0.012654928 7 1 0.005378575 -0.007960558 0.005256123 8 1 -0.058417336 0.011973916 0.017528919 9 1 0.004514623 -0.002975031 -0.005435853 10 1 0.003608195 0.004711052 -0.005164824 11 1 0.002306837 0.005510552 -0.010602495 12 1 -0.037326137 -0.017864573 0.006464198 13 1 0.007479619 0.008629935 0.004773793 14 1 0.038980690 0.020639688 -0.029715011 15 1 0.018984341 -0.011413325 0.002781742 16 1 0.061411969 -0.016062359 -0.032815068 ------------------------------------------------------------------- Cartesian Forces: Max 0.074340070 RMS 0.028369243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143612163 RMS 0.023356418 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02460 -0.00734 -0.00003 0.00693 0.01182 Eigenvalues --- 0.01545 0.01871 0.02017 0.02191 0.02439 Eigenvalues --- 0.02483 0.02917 0.03267 0.03710 0.04474 Eigenvalues --- 0.05297 0.05701 0.06161 0.06533 0.07455 Eigenvalues --- 0.08407 0.10413 0.13194 0.14650 0.15399 Eigenvalues --- 0.18163 0.19050 0.23319 0.26957 0.29508 Eigenvalues --- 0.32435 0.33705 0.33896 0.35814 0.35968 Eigenvalues --- 0.36017 0.36940 0.37086 0.37331 0.57513 Eigenvalues --- 0.58854 0.645161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D13 D14 D15 D2 1 0.31542 -0.28371 -0.26310 -0.23940 0.21772 R9 A5 D47 D23 A27 1 0.21097 -0.17923 -0.17213 -0.15154 -0.15111 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02734 -0.02734 0.04160 -0.00734 2 R2 -0.41595 0.41595 -0.00961 -0.02460 3 R3 0.00395 -0.00395 -0.00051 -0.00003 4 R4 0.00495 -0.00495 0.00012 0.00693 5 R5 -0.05234 0.05234 -0.00075 0.01182 6 R6 0.00083 -0.00083 0.00218 0.01545 7 R7 0.01806 -0.01806 0.00071 0.01871 8 R8 0.00095 -0.00095 -0.00122 0.02017 9 R9 -0.24592 0.24592 0.00132 0.02191 10 R10 0.00401 -0.00401 0.00161 0.02439 11 R11 -0.01625 0.01625 0.00008 0.02483 12 R12 0.07756 -0.07756 0.00295 0.02917 13 R13 0.00053 -0.00053 0.00464 0.03267 14 R14 0.00077 -0.00077 0.00079 0.03710 15 R15 0.00115 -0.00115 -0.00552 0.04474 16 R16 0.00183 -0.00183 0.00234 0.05297 17 R17 -0.02142 0.02142 0.00209 0.05701 18 A1 0.02914 -0.02914 0.00857 0.06161 19 A2 0.02612 -0.02612 0.00191 0.06533 20 A3 0.01596 -0.01596 0.00142 0.07455 21 A4 -0.02530 0.02530 -0.00081 0.08407 22 A5 0.10388 -0.10388 0.01748 0.10413 23 A6 -0.06078 0.06078 0.02128 0.13194 24 A7 0.03158 -0.03158 -0.00622 0.14650 25 A8 -0.02343 0.02343 -0.00291 0.15399 26 A9 -0.00922 0.00922 0.02026 0.18163 27 A10 0.02839 -0.02839 0.00800 0.19050 28 A11 -0.00967 0.00967 0.06214 0.23319 29 A12 -0.01919 0.01919 0.00377 0.26957 30 A13 -0.01186 0.01186 0.03914 0.29508 31 A14 -0.06130 0.06130 -0.00148 0.32435 32 A15 -0.01712 0.01712 0.00491 0.33705 33 A16 0.02653 -0.02653 -0.00543 0.33896 34 A17 0.11984 -0.11984 -0.02988 0.35814 35 A18 0.06013 -0.06013 -0.00274 0.35968 36 A19 0.03723 -0.03723 -0.01335 0.36017 37 A20 0.01727 -0.01727 0.03066 0.36940 38 A21 0.08026 -0.08026 0.00729 0.37086 39 A22 -0.04152 0.04152 -0.05023 0.37331 40 A23 0.01795 -0.01795 0.02901 0.57513 41 A24 0.00201 -0.00201 -0.00396 0.58854 42 A25 0.05887 -0.05887 0.01859 0.64516 43 A26 0.01146 -0.01146 0.000001000.00000 44 A27 0.05396 -0.05396 0.000001000.00000 45 A28 -0.04332 0.04332 0.000001000.00000 46 A29 0.02662 -0.02662 0.000001000.00000 47 A30 -0.00065 0.00065 0.000001000.00000 48 A31 -0.11053 0.11053 0.000001000.00000 49 A32 0.02409 -0.02409 0.000001000.00000 50 D1 0.12090 -0.12090 0.000001000.00000 51 D2 0.10025 -0.10025 0.000001000.00000 52 D3 0.10937 -0.10937 0.000001000.00000 53 D4 0.08872 -0.08872 0.000001000.00000 54 D5 0.26424 -0.26424 0.000001000.00000 55 D6 0.24358 -0.24358 0.000001000.00000 56 D7 -0.11549 0.11549 0.000001000.00000 57 D8 -0.13097 0.13097 0.000001000.00000 58 D9 -0.14668 0.14668 0.000001000.00000 59 D10 -0.07647 0.07647 0.000001000.00000 60 D11 -0.09194 0.09194 0.000001000.00000 61 D12 -0.10765 0.10765 0.000001000.00000 62 D13 -0.10341 0.10341 0.000001000.00000 63 D14 -0.11888 0.11888 0.000001000.00000 64 D15 -0.13459 0.13459 0.000001000.00000 65 D16 -0.01856 0.01856 0.000001000.00000 66 D17 -0.02967 0.02967 0.000001000.00000 67 D18 0.00223 -0.00223 0.000001000.00000 68 D19 -0.00888 0.00888 0.000001000.00000 69 D20 -0.11505 0.11505 0.000001000.00000 70 D21 -0.12462 0.12462 0.000001000.00000 71 D22 -0.25128 0.25128 0.000001000.00000 72 D23 -0.10408 0.10408 0.000001000.00000 73 D24 -0.11365 0.11365 0.000001000.00000 74 D25 -0.24031 0.24031 0.000001000.00000 75 D26 0.06895 -0.06895 0.000001000.00000 76 D27 0.08580 -0.08580 0.000001000.00000 77 D28 0.09614 -0.09614 0.000001000.00000 78 D29 0.13889 -0.13889 0.000001000.00000 79 D30 0.15575 -0.15575 0.000001000.00000 80 D31 0.16609 -0.16609 0.000001000.00000 81 D32 0.04022 -0.04022 0.000001000.00000 82 D33 0.05707 -0.05707 0.000001000.00000 83 D34 0.06741 -0.06741 0.000001000.00000 84 D35 0.03062 -0.03062 0.000001000.00000 85 D36 -0.11032 0.11032 0.000001000.00000 86 D37 0.01915 -0.01915 0.000001000.00000 87 D38 -0.01216 0.01216 0.000001000.00000 88 D39 0.13019 -0.13019 0.000001000.00000 89 D40 0.04352 -0.04352 0.000001000.00000 90 D41 0.01221 -0.01221 0.000001000.00000 91 D42 0.15456 -0.15456 0.000001000.00000 92 D43 -0.10452 0.10452 0.000001000.00000 93 D44 -0.13583 0.13583 0.000001000.00000 94 D45 0.00653 -0.00653 0.000001000.00000 95 D46 -0.04229 0.04229 0.000001000.00000 96 D47 0.09143 -0.09143 0.000001000.00000 97 D48 0.11817 -0.11817 0.000001000.00000 RFO step: Lambda0=3.809408105D-02 Lambda=-4.48513697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03892427 RMS(Int)= 0.00195035 Iteration 2 RMS(Cart)= 0.00163043 RMS(Int)= 0.00111535 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00111534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54325 0.02778 0.00000 0.02780 0.02761 2.57086 R2 3.54301 0.14361 0.00000 -0.14846 -0.14883 3.39419 R3 2.04705 -0.00698 0.00000 -0.00446 -0.00446 2.04259 R4 2.03526 -0.01325 0.00000 0.00639 0.00639 2.04166 R5 2.69805 -0.04141 0.00000 -0.06272 -0.06238 2.63566 R6 2.05094 -0.00647 0.00000 -0.00290 -0.00290 2.04804 R7 2.54410 0.02877 0.00000 0.02529 0.02590 2.57000 R8 2.04970 -0.00667 0.00000 -0.00301 -0.00301 2.04669 R9 3.82185 0.07059 0.00000 -0.09637 -0.09688 3.72497 R10 2.04635 -0.00699 0.00000 -0.00284 -0.00284 2.04351 R11 2.01762 -0.00084 0.00000 -0.00807 -0.00713 2.01049 R12 2.57841 0.00653 0.00000 0.04434 0.04395 2.62236 R13 2.05151 -0.01833 0.00000 -0.00543 -0.00621 2.04530 R14 2.05889 -0.02447 0.00000 -0.00254 -0.00254 2.05635 R15 2.05477 -0.01033 0.00000 -0.00737 -0.00737 2.04741 R16 2.04751 -0.02395 0.00000 0.00048 0.00048 2.04799 R17 3.53922 0.03113 0.00000 0.03219 0.03273 3.57195 A1 1.74569 0.02792 0.00000 0.02875 0.02994 1.77563 A2 2.15555 -0.01145 0.00000 0.00843 0.00825 2.16380 A3 2.16409 0.01073 0.00000 -0.01432 -0.02092 2.14317 A4 1.98167 -0.02166 0.00000 -0.05905 -0.06002 1.92165 A5 1.07587 0.03069 0.00000 0.11105 0.11309 1.18896 A6 1.95318 -0.00455 0.00000 -0.00748 -0.00507 1.94811 A7 2.24840 -0.01453 0.00000 -0.01782 -0.01884 2.22956 A8 2.03616 0.00780 0.00000 0.00081 0.00111 2.03727 A9 1.99677 0.00653 0.00000 0.01537 0.01573 2.01250 A10 2.23179 -0.00698 0.00000 -0.01436 -0.01455 2.21724 A11 2.01047 0.00174 0.00000 0.01520 0.01512 2.02559 A12 2.03965 0.00507 0.00000 -0.00214 -0.00219 2.03746 A13 1.71907 0.02841 0.00000 0.01189 0.01230 1.73137 A14 2.05522 -0.00567 0.00000 -0.00987 -0.01020 2.04502 A15 2.11634 0.01595 0.00000 -0.00038 -0.00236 2.11399 A16 2.02318 -0.01909 0.00000 -0.03209 -0.03247 1.99071 A17 1.10213 0.00296 0.00000 0.07617 0.07657 1.17870 A18 2.10084 -0.01186 0.00000 0.00193 0.00249 2.10332 A19 1.99981 -0.00128 0.00000 0.00329 0.00259 2.00240 A20 1.73315 -0.01421 0.00000 -0.00523 -0.00526 1.72789 A21 1.08462 0.02842 0.00000 0.07941 0.07979 1.16441 A22 2.11009 0.00159 0.00000 -0.02097 -0.02103 2.08906 A23 2.15607 -0.00378 0.00000 0.00143 -0.00036 2.15571 A24 2.00381 0.00031 0.00000 0.00816 0.00745 2.01126 A25 2.05922 -0.04503 0.00000 -0.01266 -0.01306 2.04616 A26 1.64855 0.02050 0.00000 0.01286 0.01318 1.66173 A27 1.09547 0.05306 0.00000 0.09283 0.09304 1.18851 A28 2.09566 0.00067 0.00000 -0.01908 -0.01940 2.07626 A29 2.17017 -0.01314 0.00000 -0.00168 -0.00308 2.16709 A30 2.00800 0.00900 0.00000 0.00836 0.00578 2.01378 A31 1.91007 0.00088 0.00000 -0.08390 -0.08293 1.82714 A32 1.21756 0.02240 0.00000 0.02269 0.02227 1.23983 D1 -0.78725 -0.01601 0.00000 -0.01004 -0.01079 -0.79803 D2 2.28466 -0.01943 0.00000 -0.04001 -0.04040 2.24427 D3 -3.00579 -0.00432 0.00000 0.03883 0.03856 -2.96723 D4 0.06612 -0.00774 0.00000 0.00887 0.00895 0.07507 D5 0.30264 0.03833 0.00000 0.14637 0.14557 0.44821 D6 -2.90864 0.03491 0.00000 0.11640 0.11596 -2.79268 D7 0.75976 0.00959 0.00000 0.00562 0.00645 0.76621 D8 2.98732 0.00254 0.00000 -0.01510 -0.01455 2.97277 D9 -1.27220 -0.00688 0.00000 -0.02768 -0.02598 -1.29818 D10 3.08986 0.00223 0.00000 -0.00036 0.00018 3.09004 D11 -0.96576 -0.00482 0.00000 -0.02108 -0.02083 -0.98659 D12 1.05790 -0.01424 0.00000 -0.03366 -0.03225 1.02564 D13 -1.39317 0.01651 0.00000 0.05321 0.05025 -1.34292 D14 0.83439 0.00946 0.00000 0.03249 0.02924 0.86364 D15 2.85806 0.00004 0.00000 0.01991 0.01781 2.87587 D16 -0.06445 0.00645 0.00000 0.00743 0.00706 -0.05739 D17 3.02071 0.00292 0.00000 -0.02132 -0.02141 2.99930 D18 -3.13766 0.00974 0.00000 0.03728 0.03678 -3.10088 D19 -0.05250 0.00621 0.00000 0.00854 0.00831 -0.04419 D20 0.78855 0.00974 0.00000 -0.01279 -0.01219 0.77637 D21 2.97566 0.00388 0.00000 -0.04976 -0.04929 2.92638 D22 -0.32264 -0.00875 0.00000 -0.10970 -0.10951 -0.43216 D23 -2.29579 0.01342 0.00000 0.01590 0.01598 -2.27982 D24 -0.10868 0.00755 0.00000 -0.02108 -0.02113 -0.12981 D25 2.87619 -0.00507 0.00000 -0.08101 -0.08135 2.79484 D26 -0.58594 -0.00246 0.00000 -0.00794 -0.00835 -0.59429 D27 -2.86059 0.00682 0.00000 0.02025 0.02019 -2.84040 D28 1.44643 0.00067 0.00000 0.01223 0.01210 1.45853 D29 -2.79540 -0.00534 0.00000 0.01333 0.01290 -2.78251 D30 1.21313 0.00394 0.00000 0.04152 0.04144 1.25457 D31 -0.76303 -0.00221 0.00000 0.03349 0.03335 -0.72968 D32 1.52287 0.00093 0.00000 -0.02408 -0.02319 1.49968 D33 -0.75178 0.01021 0.00000 0.00411 0.00535 -0.74643 D34 -2.72795 0.00406 0.00000 -0.00391 -0.00274 -2.73069 D35 1.88409 0.01799 0.00000 0.04625 0.04737 1.93146 D36 -1.41828 0.00567 0.00000 -0.01628 -0.01600 -1.43428 D37 -0.12616 0.00310 0.00000 0.00461 0.00491 -0.12125 D38 -2.11866 0.01253 0.00000 0.01335 0.01337 -2.10529 D39 1.17687 0.04008 0.00000 0.11426 0.11431 1.29117 D40 1.94633 -0.01724 0.00000 -0.01769 -0.01774 1.92858 D41 -0.04617 -0.00781 0.00000 -0.00895 -0.00929 -0.05546 D42 -3.03383 0.01974 0.00000 0.09196 0.09165 -2.94218 D43 -1.37834 -0.03012 0.00000 -0.09510 -0.09497 -1.47332 D44 2.91234 -0.02068 0.00000 -0.08636 -0.08652 2.82582 D45 -0.07532 0.00686 0.00000 0.01455 0.01442 -0.06090 D46 -1.82172 0.00219 0.00000 0.01860 0.01750 -1.80422 D47 1.48785 0.01443 0.00000 0.08997 0.08905 1.57689 D48 -0.82400 0.00580 0.00000 0.04026 0.03947 -0.78453 Item Value Threshold Converged? Maximum Force 0.143612 0.000450 NO RMS Force 0.023356 0.000300 NO Maximum Displacement 0.166649 0.001800 NO RMS Displacement 0.038767 0.001200 NO Predicted change in Energy=-2.549077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146041 -1.208895 -0.043237 2 6 0 1.989827 -2.032680 1.028107 3 6 0 2.005457 -3.427253 1.042223 4 6 0 2.119902 -4.256109 -0.029906 5 6 0 3.571996 -3.331130 -0.989775 6 6 0 3.558559 -1.948678 -0.870030 7 1 0 2.278064 -0.138725 0.031829 8 1 0 1.908735 -1.510818 -1.053082 9 1 0 1.929395 -1.560156 2.001575 10 1 0 1.998898 -3.893251 2.019889 11 1 0 2.319442 -5.299619 0.171726 12 1 0 1.827448 -3.940264 -1.002845 13 1 0 3.447765 -3.786146 -1.963918 14 1 0 3.929777 -3.998439 -0.208232 15 1 0 3.475235 -1.345270 -1.766020 16 1 0 3.849592 -1.412515 0.025708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360442 0.000000 3 C 2.473682 1.394733 0.000000 4 C 3.047355 2.465755 1.359985 0.000000 5 C 2.726383 2.874209 2.567548 1.971171 0.000000 6 C 1.796127 2.463919 2.873155 2.846011 1.387693 7 H 1.080892 2.159332 3.451033 4.120883 3.592963 8 H 1.080398 2.147152 2.841194 2.937364 2.466573 9 H 2.086044 1.083777 2.100523 3.381031 3.844823 10 H 3.388791 2.108421 1.083064 2.085178 3.442193 11 H 4.100037 3.393365 2.088566 1.081381 2.606325 12 H 2.912512 2.791059 2.115932 1.063907 1.847881 13 H 3.467813 3.761973 3.353497 2.392590 1.082326 14 H 3.315192 3.025913 2.364932 1.836802 1.088172 15 H 2.180215 3.238227 3.792247 3.650206 2.134376 16 H 1.717062 2.201848 2.914329 3.328806 2.188458 6 7 8 9 10 6 C 0.000000 7 H 2.393522 0.000000 8 H 1.716726 1.787757 0.000000 9 H 3.324340 2.453963 3.055126 0.000000 10 H 3.816482 4.257556 3.889379 2.334202 0.000000 11 H 3.721488 5.162956 4.002980 4.181396 2.344425 12 H 2.642121 3.965514 2.431325 3.834299 3.027957 13 H 2.141298 4.319130 2.894020 4.794332 4.240449 14 H 2.185704 4.205138 3.314611 3.850975 2.950234 15 H 1.083441 2.474112 1.729049 4.078060 4.796341 16 H 1.083751 2.022939 2.222697 2.759168 3.681831 11 12 13 14 15 11 H 0.000000 12 H 1.862665 0.000000 13 H 2.850384 1.890196 0.000000 14 H 2.104904 2.248240 1.832986 0.000000 15 H 4.552757 3.167276 2.449040 3.110084 0.000000 16 H 4.179984 3.396543 3.123172 2.597723 1.831653 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 1.407868 -0.534167 0.389112 2 6 0 0.411640 -1.312994 -0.112643 3 6 0 -0.954955 -1.036030 -0.144088 4 6 0 -1.582814 0.050735 0.379644 5 6 0 -0.346468 1.456636 -0.237123 6 6 0 0.987274 1.076506 -0.285353 7 1 0 2.460568 -0.733433 0.246128 8 1 0 1.243293 0.197471 1.166852 9 1 0 0.712671 -2.218947 -0.625675 10 1 0 -1.567466 -1.726725 -0.710478 11 1 0 -2.612713 0.212211 0.092213 12 1 0 -1.154769 0.597836 1.185471 13 1 0 -0.652850 2.254695 0.426700 14 1 0 -1.080467 1.169818 -0.987522 15 1 0 1.710438 1.623417 0.307745 16 1 0 1.406024 0.419548 -1.038727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7570760 4.3169723 2.5249312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1797389520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.001387 0.001957 0.027380 Ang= 3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.473833692 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.9992 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 -0.045675539 -0.006604872 -0.053307045 2 6 -0.037029112 -0.032688019 0.056762896 3 6 -0.025561369 0.040318685 0.042422111 4 6 -0.013221018 0.009641160 -0.025321345 5 6 0.030166697 -0.044130846 0.014559375 6 6 0.047983828 0.037314285 0.010845057 7 1 0.001722774 -0.007002206 0.006332585 8 1 -0.061081358 0.014361524 0.018848327 9 1 0.003507222 -0.002804572 -0.004212147 10 1 0.002079613 0.004337824 -0.003876216 11 1 0.001323823 0.004818612 -0.011645025 12 1 -0.042899530 -0.017628762 0.003637663 13 1 0.010388730 0.006752539 0.003324614 14 1 0.041820051 0.020785011 -0.028244712 15 1 0.021882071 -0.009393193 0.001058263 16 1 0.064593118 -0.018077170 -0.031184402 ------------------------------------------------------------------- Cartesian Forces: Max 0.064593118 RMS 0.028310497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115960296 RMS 0.021266566 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03671 -0.01533 -0.00010 0.00690 0.01176 Eigenvalues --- 0.01555 0.01868 0.02004 0.02183 0.02430 Eigenvalues --- 0.02477 0.02894 0.03302 0.03685 0.04432 Eigenvalues --- 0.05279 0.05686 0.06061 0.06485 0.07419 Eigenvalues --- 0.08358 0.10398 0.13088 0.14634 0.15359 Eigenvalues --- 0.18102 0.18884 0.23425 0.26777 0.29568 Eigenvalues --- 0.32353 0.33680 0.33898 0.35834 0.35966 Eigenvalues --- 0.36019 0.36950 0.37085 0.37383 0.57454 Eigenvalues --- 0.58801 0.641751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D15 D14 1 0.32187 0.25390 -0.24046 -0.22117 -0.21785 A5 A27 D47 D2 D39 1 -0.19085 -0.18743 -0.18712 0.18660 -0.16144 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02728 -0.02728 0.01577 -0.01533 2 R2 -0.38634 0.38634 -0.02094 -0.03671 3 R3 0.00467 -0.00467 -0.00036 -0.00010 4 R4 0.00468 -0.00468 0.00010 0.00690 5 R5 -0.04569 0.04569 -0.00063 0.01176 6 R6 0.00122 -0.00122 0.00205 0.01555 7 R7 0.01961 -0.01961 0.00028 0.01868 8 R8 0.00136 -0.00136 -0.00151 0.02004 9 R9 -0.23418 0.23418 0.00220 0.02183 10 R10 0.00458 -0.00458 0.00034 0.02430 11 R11 -0.01144 0.01144 0.00154 0.02477 12 R12 0.07431 -0.07431 0.00260 0.02894 13 R13 0.00103 -0.00103 0.00311 0.03302 14 R14 0.00115 -0.00115 -0.00079 0.03685 15 R15 0.00208 -0.00208 0.00582 0.04432 16 R16 0.00202 -0.00202 -0.00009 0.05279 17 R17 -0.01167 0.01167 0.00086 0.05686 18 A1 0.03217 -0.03217 0.01066 0.06061 19 A2 0.01934 -0.01934 0.00189 0.06485 20 A3 0.00662 -0.00662 0.00135 0.07419 21 A4 -0.02222 0.02222 0.00101 0.08358 22 A5 0.10027 -0.10027 0.01284 0.10398 23 A6 -0.05608 0.05608 0.01695 0.13088 24 A7 0.03099 -0.03099 -0.00410 0.14634 25 A8 -0.02275 0.02275 -0.00230 0.15359 26 A9 -0.00934 0.00934 0.01873 0.18102 27 A10 0.02866 -0.02866 -0.00925 0.18884 28 A11 -0.01087 0.01087 0.05427 0.23425 29 A12 -0.01816 0.01816 0.00412 0.26777 30 A13 -0.00667 0.00667 0.03819 0.29568 31 A14 -0.06010 0.06010 -0.00154 0.32353 32 A15 -0.02056 0.02056 0.00516 0.33680 33 A16 0.02542 -0.02542 -0.00360 0.33898 34 A17 0.11840 -0.11840 -0.02325 0.35834 35 A18 0.05389 -0.05389 -0.00256 0.35966 36 A19 0.03705 -0.03705 -0.01225 0.36019 37 A20 0.01928 -0.01928 0.02412 0.36950 38 A21 0.07858 -0.07858 0.00626 0.37085 39 A22 -0.04079 0.04079 -0.04646 0.37383 40 A23 0.01065 -0.01065 0.03166 0.57454 41 A24 -0.00141 0.00141 -0.00306 0.58801 42 A25 0.05877 -0.05877 0.02046 0.64175 43 A26 0.01288 -0.01288 0.000001000.00000 44 A27 0.05185 -0.05185 0.000001000.00000 45 A28 -0.04250 0.04250 0.000001000.00000 46 A29 0.01719 -0.01719 0.000001000.00000 47 A30 -0.00391 0.00391 0.000001000.00000 48 A31 -0.10343 0.10343 0.000001000.00000 49 A32 0.02218 -0.02218 0.000001000.00000 50 D1 0.12656 -0.12656 0.000001000.00000 51 D2 0.11148 -0.11148 0.000001000.00000 52 D3 0.11311 -0.11311 0.000001000.00000 53 D4 0.09803 -0.09803 0.000001000.00000 54 D5 0.26548 -0.26548 0.000001000.00000 55 D6 0.25040 -0.25040 0.000001000.00000 56 D7 -0.11910 0.11910 0.000001000.00000 57 D8 -0.13320 0.13320 0.000001000.00000 58 D9 -0.14722 0.14722 0.000001000.00000 59 D10 -0.08674 0.08674 0.000001000.00000 60 D11 -0.10084 0.10084 0.000001000.00000 61 D12 -0.11486 0.11486 0.000001000.00000 62 D13 -0.11540 0.11540 0.000001000.00000 63 D14 -0.12950 0.12950 0.000001000.00000 64 D15 -0.14352 0.14352 0.000001000.00000 65 D16 -0.01593 0.01593 0.000001000.00000 66 D17 -0.02234 0.02234 0.000001000.00000 67 D18 -0.00034 0.00034 0.000001000.00000 68 D19 -0.00675 0.00675 0.000001000.00000 69 D20 -0.11813 0.11813 0.000001000.00000 70 D21 -0.12315 0.12315 0.000001000.00000 71 D22 -0.25383 0.25383 0.000001000.00000 72 D23 -0.11200 0.11200 0.000001000.00000 73 D24 -0.11702 0.11702 0.000001000.00000 74 D25 -0.24770 0.24770 0.000001000.00000 75 D26 0.07470 -0.07470 0.000001000.00000 76 D27 0.09030 -0.09030 0.000001000.00000 77 D28 0.10080 -0.10080 0.000001000.00000 78 D29 0.13876 -0.13876 0.000001000.00000 79 D30 0.15435 -0.15435 0.000001000.00000 80 D31 0.16485 -0.16485 0.000001000.00000 81 D32 0.04889 -0.04889 0.000001000.00000 82 D33 0.06449 -0.06449 0.000001000.00000 83 D34 0.07498 -0.07498 0.000001000.00000 84 D35 0.03309 -0.03309 0.000001000.00000 85 D36 -0.11635 0.11635 0.000001000.00000 86 D37 0.01920 -0.01920 0.000001000.00000 87 D38 -0.01339 0.01339 0.000001000.00000 88 D39 0.12807 -0.12807 0.000001000.00000 89 D40 0.04581 -0.04581 0.000001000.00000 90 D41 0.01322 -0.01322 0.000001000.00000 91 D42 0.15469 -0.15469 0.000001000.00000 92 D43 -0.10324 0.10324 0.000001000.00000 93 D44 -0.13583 0.13583 0.000001000.00000 94 D45 0.00564 -0.00564 0.000001000.00000 95 D46 -0.05171 0.05171 0.000001000.00000 96 D47 0.08307 -0.08307 0.000001000.00000 97 D48 0.11794 -0.11794 0.000001000.00000 RFO step: Lambda0=9.867709343D-03 Lambda=-5.50712938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03663200 RMS(Int)= 0.00177795 Iteration 2 RMS(Cart)= 0.00156107 RMS(Int)= 0.00093491 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00093491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57086 0.03754 0.00000 0.03743 0.03733 2.60819 R2 3.39419 0.11596 0.00000 -0.12652 -0.12685 3.26733 R3 2.04259 -0.00628 0.00000 -0.00423 -0.00423 2.03836 R4 2.04166 -0.00821 0.00000 0.00849 0.00849 2.05015 R5 2.63566 -0.04178 0.00000 -0.06198 -0.06148 2.57418 R6 2.04804 -0.00520 0.00000 -0.00263 -0.00263 2.04541 R7 2.57000 0.03774 0.00000 0.03590 0.03660 2.60660 R8 2.04669 -0.00538 0.00000 -0.00295 -0.00295 2.04375 R9 3.72497 0.04816 0.00000 -0.10511 -0.10566 3.61931 R10 2.04351 -0.00658 0.00000 -0.00332 -0.00332 2.04019 R11 2.01049 0.00020 0.00000 -0.00492 -0.00413 2.00636 R12 2.62236 0.01695 0.00000 0.05122 0.05068 2.67304 R13 2.04530 -0.01337 0.00000 -0.00406 -0.00485 2.04045 R14 2.05635 -0.01928 0.00000 -0.00184 -0.00184 2.05451 R15 2.04741 -0.00779 0.00000 -0.00606 -0.00606 2.04135 R16 2.04799 -0.01737 0.00000 0.00231 0.00231 2.05031 R17 3.57195 0.02529 0.00000 0.02903 0.02950 3.60146 A1 1.77563 0.02314 0.00000 0.01777 0.01822 1.79384 A2 2.16380 -0.01189 0.00000 -0.00698 -0.00741 2.15640 A3 2.14317 0.00440 0.00000 -0.01824 -0.02363 2.11955 A4 1.92165 -0.01845 0.00000 -0.03434 -0.03478 1.88687 A5 1.18896 0.03728 0.00000 0.11743 0.11899 1.30795 A6 1.94811 -0.00214 0.00000 0.00126 0.00169 1.94980 A7 2.22956 -0.01415 0.00000 -0.01988 -0.02058 2.20898 A8 2.03727 0.00799 0.00000 0.00316 0.00339 2.04066 A9 2.01250 0.00587 0.00000 0.01521 0.01554 2.02805 A10 2.21724 -0.00707 0.00000 -0.01947 -0.01940 2.19785 A11 2.02559 0.00166 0.00000 0.01646 0.01634 2.04193 A12 2.03746 0.00516 0.00000 0.00163 0.00153 2.03899 A13 1.73137 0.02401 0.00000 0.01107 0.01123 1.74260 A14 2.04502 -0.00408 0.00000 -0.00350 -0.00377 2.04125 A15 2.11399 0.01299 0.00000 -0.00043 -0.00227 2.11172 A16 1.99071 -0.01804 0.00000 -0.03193 -0.03195 1.95876 A17 1.17870 0.00778 0.00000 0.07587 0.07623 1.25493 A18 2.10332 -0.01155 0.00000 -0.00789 -0.00759 2.09573 A19 2.00240 0.00023 0.00000 0.00117 0.00047 2.00287 A20 1.72789 -0.01213 0.00000 -0.00494 -0.00488 1.72301 A21 1.16441 0.02818 0.00000 0.08100 0.08156 1.24597 A22 2.08906 -0.00048 0.00000 -0.01728 -0.01738 2.07168 A23 2.15571 -0.00431 0.00000 -0.00832 -0.01014 2.14558 A24 2.01126 0.00126 0.00000 0.00865 0.00779 2.01905 A25 2.04616 -0.04088 0.00000 -0.01707 -0.01729 2.02887 A26 1.66173 0.01924 0.00000 0.01175 0.01203 1.67376 A27 1.18851 0.05526 0.00000 0.11024 0.11098 1.29949 A28 2.07626 -0.00093 0.00000 -0.01710 -0.01767 2.05860 A29 2.16709 -0.01304 0.00000 -0.01949 -0.02149 2.14560 A30 2.01378 0.00695 0.00000 0.01313 0.00999 2.02377 A31 1.82714 -0.00510 0.00000 -0.08309 -0.08203 1.74511 A32 1.23983 0.01949 0.00000 0.01890 0.01832 1.25815 D1 -0.79803 -0.01767 0.00000 -0.02506 -0.02567 -0.82371 D2 2.24427 -0.02087 0.00000 -0.04352 -0.04380 2.20047 D3 -2.96723 -0.00554 0.00000 0.01096 0.01072 -2.95651 D4 0.07507 -0.00873 0.00000 -0.00750 -0.00741 0.06766 D5 0.44821 0.04080 0.00000 0.12543 0.12440 0.57260 D6 -2.79268 0.03760 0.00000 0.10697 0.10627 -2.68641 D7 0.76621 0.01224 0.00000 0.02654 0.02711 0.79332 D8 2.97277 0.00455 0.00000 0.00543 0.00552 2.97830 D9 -1.29818 -0.00059 0.00000 0.00508 0.00630 -1.29188 D10 3.09004 0.00207 0.00000 0.00874 0.00891 3.09894 D11 -0.98659 -0.00563 0.00000 -0.01237 -0.01268 -0.99927 D12 1.02564 -0.01077 0.00000 -0.01272 -0.01191 1.01373 D13 -1.34292 0.01537 0.00000 0.05205 0.05007 -1.29285 D14 0.86364 0.00767 0.00000 0.03094 0.02848 0.89212 D15 2.87587 0.00253 0.00000 0.03060 0.02926 2.90513 D16 -0.05739 0.00598 0.00000 0.00636 0.00596 -0.05142 D17 2.99930 0.00263 0.00000 -0.01363 -0.01370 2.98560 D18 -3.10088 0.00902 0.00000 0.02515 0.02455 -3.07634 D19 -0.04419 0.00566 0.00000 0.00515 0.00488 -0.03931 D20 0.77637 0.01052 0.00000 0.00374 0.00422 0.78058 D21 2.92638 0.00322 0.00000 -0.02983 -0.02933 2.89705 D22 -0.43216 -0.01188 0.00000 -0.09148 -0.09134 -0.52350 D23 -2.27982 0.01405 0.00000 0.02323 0.02322 -2.25660 D24 -0.12981 0.00674 0.00000 -0.01034 -0.01032 -0.14013 D25 2.79484 -0.00835 0.00000 -0.07199 -0.07234 2.72250 D26 -0.59429 -0.00435 0.00000 -0.01424 -0.01466 -0.60895 D27 -2.84040 0.00481 0.00000 0.01007 0.00997 -2.83043 D28 1.45853 -0.00097 0.00000 -0.00004 -0.00012 1.45841 D29 -2.78251 -0.00602 0.00000 -0.00087 -0.00121 -2.78372 D30 1.25457 0.00314 0.00000 0.02345 0.02342 1.27799 D31 -0.72968 -0.00264 0.00000 0.01333 0.01333 -0.71635 D32 1.49968 0.00010 0.00000 -0.02286 -0.02217 1.47751 D33 -0.74643 0.00926 0.00000 0.00145 0.00246 -0.74397 D34 -2.73069 0.00349 0.00000 -0.00867 -0.00762 -2.73831 D35 1.93146 0.01912 0.00000 0.04724 0.04814 1.97959 D36 -1.43428 0.00458 0.00000 -0.01588 -0.01530 -1.44957 D37 -0.12125 0.00159 0.00000 -0.00593 -0.00566 -0.12690 D38 -2.10529 0.00937 0.00000 0.00558 0.00553 -2.09976 D39 1.29117 0.04205 0.00000 0.11649 0.11609 1.40726 D40 1.92858 -0.01571 0.00000 -0.02595 -0.02596 1.90262 D41 -0.05546 -0.00792 0.00000 -0.01445 -0.01478 -0.07024 D42 -2.94218 0.02475 0.00000 0.09647 0.09578 -2.84640 D43 -1.47332 -0.03216 0.00000 -0.10455 -0.10406 -1.57737 D44 2.82582 -0.02438 0.00000 -0.09305 -0.09287 2.73295 D45 -0.06090 0.00830 0.00000 0.01787 0.01769 -0.04321 D46 -1.80422 0.00158 0.00000 0.01795 0.01703 -1.78719 D47 1.57689 0.01751 0.00000 0.09235 0.09184 1.66873 D48 -0.78453 0.00705 0.00000 0.03397 0.03357 -0.75095 Item Value Threshold Converged? Maximum Force 0.115960 0.000450 NO RMS Force 0.021267 0.000300 NO Maximum Displacement 0.172721 0.001800 NO RMS Displacement 0.036304 0.001200 NO Predicted change in Energy=-4.184772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159812 -1.238533 -0.070995 2 6 0 1.984480 -2.049390 1.032051 3 6 0 1.994429 -3.411461 1.047778 4 6 0 2.126174 -4.232626 -0.052651 5 6 0 3.557572 -3.338969 -0.958565 6 6 0 3.547167 -1.929720 -0.837118 7 1 0 2.307451 -0.171810 -0.009336 8 1 0 1.817335 -1.540140 -1.055237 9 1 0 1.934735 -1.560721 1.996563 10 1 0 1.989980 -3.891236 2.017028 11 1 0 2.348220 -5.272149 0.136219 12 1 0 1.773751 -3.928674 -1.006938 13 1 0 3.429827 -3.775978 -1.937637 14 1 0 3.981467 -3.994325 -0.201716 15 1 0 3.477542 -1.344060 -1.742139 16 1 0 3.926191 -1.410158 0.036706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380196 0.000000 3 C 2.449615 1.362197 0.000000 4 C 2.994338 2.441961 1.379352 0.000000 5 C 2.674573 2.846082 2.544422 1.915256 0.000000 6 C 1.728999 2.439284 2.856463 2.817443 1.414510 7 H 1.078655 2.171199 3.422106 4.065090 3.534788 8 H 1.084892 2.155005 2.820616 2.889643 2.504706 9 H 2.104580 1.082384 2.080624 3.372685 3.811632 10 H 3.380164 2.088685 1.081504 2.102063 3.408298 11 H 4.043327 3.364669 2.101969 1.079623 2.529480 12 H 2.874350 2.780933 2.130274 1.061722 1.879391 13 H 3.396457 3.726820 3.332558 2.336924 1.079759 14 H 3.306040 3.048428 2.418530 1.876465 1.087197 15 H 2.130791 3.228445 3.775898 3.608930 2.144774 16 H 1.777963 2.273670 2.959592 3.348787 2.201534 6 7 8 9 10 6 C 0.000000 7 H 2.304857 0.000000 8 H 1.786524 1.790656 0.000000 9 H 3.281134 2.468121 3.054126 0.000000 10 H 3.797173 4.247478 3.872502 2.331260 0.000000 11 H 3.681941 5.102579 3.953391 4.172116 2.360657 12 H 2.677622 3.923527 2.389419 3.828072 3.031918 13 H 2.152575 4.238880 2.894431 4.756111 4.210204 14 H 2.203394 4.177434 3.381566 3.865743 2.983199 15 H 1.080235 2.397058 1.807365 4.050319 4.778313 16 H 1.084976 2.038614 2.378342 2.798143 3.718378 11 12 13 14 15 11 H 0.000000 12 H 1.855195 0.000000 13 H 2.776559 1.905808 0.000000 14 H 2.101079 2.350894 1.834504 0.000000 15 H 4.498164 3.181769 2.440230 3.106565 0.000000 16 H 4.173113 3.473487 3.121140 2.595730 1.835740 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 1.370382 -0.531859 0.396776 2 6 0 0.360653 -1.321709 -0.114622 3 6 0 -0.967615 -1.021236 -0.146270 4 6 0 -1.554322 0.109965 0.381718 5 6 0 -0.322617 1.438288 -0.240106 6 6 0 1.027268 1.018321 -0.287807 7 1 0 2.419344 -0.737484 0.252230 8 1 0 1.202721 0.120885 1.246955 9 1 0 0.659014 -2.223742 -0.633151 10 1 0 -1.607163 -1.682826 -0.714536 11 1 0 -2.569267 0.321038 0.080188 12 1 0 -1.138766 0.596739 1.228841 13 1 0 -0.592975 2.239413 0.431448 14 1 0 -1.035528 1.227672 -1.033452 15 1 0 1.748207 1.563118 0.304098 16 1 0 1.431923 0.424571 -1.100757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8323934 4.3725765 2.5834770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1974380735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000889 0.001228 0.013016 Ang= 1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724652. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.514193742 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.9995 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 -0.023377776 -0.019349394 -0.076291020 2 6 -0.031856382 -0.023051298 0.058460626 3 6 -0.022811762 0.031606329 0.042624119 4 6 0.009483712 0.020648135 -0.041629203 5 6 0.009039953 -0.059295791 0.028476350 6 6 0.022645445 0.051365351 0.031949237 7 1 -0.002017789 -0.004987802 0.006864437 8 1 -0.059491333 0.015977547 0.020582638 9 1 0.001878198 -0.002312742 -0.003324388 10 1 0.000043933 0.003539097 -0.002918869 11 1 -0.000167551 0.003906510 -0.010902807 12 1 -0.048580637 -0.017636073 0.003443572 13 1 0.013545574 0.005196253 0.001519143 14 1 0.044307090 0.021301333 -0.027741423 15 1 0.024380577 -0.007384878 -0.001004642 16 1 0.062978748 -0.019522578 -0.030107770 ------------------------------------------------------------------- Cartesian Forces: Max 0.076291020 RMS 0.029695166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087742928 RMS 0.018966466 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06220 -0.00007 0.00689 0.00885 0.01181 Eigenvalues --- 0.01590 0.01914 0.02045 0.02239 0.02462 Eigenvalues --- 0.02816 0.02918 0.03440 0.03693 0.04410 Eigenvalues --- 0.05273 0.05676 0.06327 0.06446 0.07374 Eigenvalues --- 0.08309 0.10368 0.12954 0.14699 0.15322 Eigenvalues --- 0.18110 0.18926 0.23297 0.26655 0.30046 Eigenvalues --- 0.32264 0.33655 0.33927 0.35857 0.35964 Eigenvalues --- 0.36040 0.36958 0.37080 0.37516 0.57604 Eigenvalues --- 0.58749 0.644041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D42 1 0.42518 0.37026 -0.24011 0.22566 -0.22552 D6 D39 A5 A27 D47 1 -0.22078 -0.21874 -0.21289 -0.20517 -0.20188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02519 -0.09694 -0.05819 -0.06220 2 R2 -0.36018 0.42518 -0.00017 -0.00007 3 R3 0.00541 0.00034 -0.00281 0.00689 4 R4 0.00400 -0.03237 0.01375 0.00885 5 R5 -0.03811 0.08135 -0.00305 0.01181 6 R6 0.00161 0.00100 0.00543 0.01590 7 R7 0.01916 -0.09019 -0.00055 0.01914 8 R8 0.00180 0.00073 -0.00334 0.02045 9 R9 -0.22087 0.37026 0.00574 0.02239 10 R10 0.00521 0.00191 0.00102 0.02462 11 R11 -0.00720 -0.00048 -0.00476 0.02816 12 R12 0.06936 -0.13102 -0.00868 0.02918 13 R13 0.00085 -0.00244 0.00586 0.03440 14 R14 0.00148 -0.00970 0.00076 0.03693 15 R15 0.00296 -0.00560 -0.01124 0.04410 16 R16 0.00195 -0.02380 0.00072 0.05273 17 R17 -0.00451 0.00987 0.00423 0.05676 18 A1 0.03602 -0.01654 0.01992 0.06327 19 A2 0.01501 0.02996 0.01067 0.06446 20 A3 -0.00133 0.03761 0.00378 0.07374 21 A4 -0.02067 -0.00673 0.00325 0.08309 22 A5 0.09249 -0.21289 0.01982 0.10368 23 A6 -0.05473 0.01170 0.02855 0.12954 24 A7 0.03214 0.04301 -0.00349 0.14699 25 A8 -0.02276 -0.01353 -0.00314 0.15322 26 A9 -0.01027 -0.02746 0.02848 0.18110 27 A10 0.03100 0.03797 -0.01588 0.18926 28 A11 -0.01281 -0.02727 0.09781 0.23297 29 A12 -0.01826 -0.00886 -0.00092 0.26655 30 A13 -0.00207 -0.00898 0.06094 0.30046 31 A14 -0.06007 0.01459 -0.00325 0.32264 32 A15 -0.02451 0.01081 0.00918 0.33655 33 A16 0.02599 0.02781 -0.00240 0.33927 34 A17 0.11489 -0.15872 -0.03043 0.35857 35 A18 0.04912 0.01321 -0.00369 0.35964 36 A19 0.03743 -0.01419 -0.02102 0.36040 37 A20 0.02147 -0.01734 0.03395 0.36958 38 A21 0.07479 -0.14997 0.01019 0.37080 39 A22 -0.04057 0.03709 -0.08167 0.37516 40 A23 0.00444 0.02910 0.06028 0.57604 41 A24 -0.00548 -0.01078 -0.00475 0.58749 42 A25 0.06107 -0.00738 0.04212 0.64404 43 A26 0.01374 -0.03758 0.000001000.00000 44 A27 0.04611 -0.20517 0.000001000.00000 45 A28 -0.04215 0.04359 0.000001000.00000 46 A29 0.00893 0.06804 0.000001000.00000 47 A30 -0.00882 -0.02838 0.000001000.00000 48 A31 -0.09444 0.18044 0.000001000.00000 49 A32 0.01967 -0.00196 0.000001000.00000 50 D1 0.13311 0.01578 0.000001000.00000 51 D2 0.12260 0.03511 0.000001000.00000 52 D3 0.11800 0.01987 0.000001000.00000 53 D4 0.10749 0.03919 0.000001000.00000 54 D5 0.26287 -0.24011 0.000001000.00000 55 D6 0.25236 -0.22078 0.000001000.00000 56 D7 -0.12495 -0.04399 0.000001000.00000 57 D8 -0.13778 -0.02009 0.000001000.00000 58 D9 -0.15129 -0.03626 0.000001000.00000 59 D10 -0.09593 -0.02241 0.000001000.00000 60 D11 -0.10875 0.00149 0.000001000.00000 61 D12 -0.12226 -0.01468 0.000001000.00000 62 D13 -0.12708 -0.06309 0.000001000.00000 63 D14 -0.13990 -0.03919 0.000001000.00000 64 D15 -0.15341 -0.05536 0.000001000.00000 65 D16 -0.01439 0.00285 0.000001000.00000 66 D17 -0.01651 0.02373 0.000001000.00000 67 D18 -0.00319 -0.01713 0.000001000.00000 68 D19 -0.00531 0.00374 0.000001000.00000 69 D20 -0.12211 0.00310 0.000001000.00000 70 D21 -0.12225 0.03857 0.000001000.00000 71 D22 -0.25456 0.19326 0.000001000.00000 72 D23 -0.12027 -0.01676 0.000001000.00000 73 D24 -0.12041 0.01872 0.000001000.00000 74 D25 -0.25272 0.17341 0.000001000.00000 75 D26 0.08016 0.02615 0.000001000.00000 76 D27 0.09468 0.00039 0.000001000.00000 77 D28 0.10568 0.00903 0.000001000.00000 78 D29 0.13995 0.00066 0.000001000.00000 79 D30 0.15446 -0.02511 0.000001000.00000 80 D31 0.16547 -0.01647 0.000001000.00000 81 D32 0.05658 0.03776 0.000001000.00000 82 D33 0.07109 0.01199 0.000001000.00000 83 D34 0.08209 0.02063 0.000001000.00000 84 D35 0.03398 -0.10166 0.000001000.00000 85 D36 -0.12011 0.05801 0.000001000.00000 86 D37 0.02010 0.01672 0.000001000.00000 87 D38 -0.01456 0.04060 0.000001000.00000 88 D39 0.12183 -0.21874 0.000001000.00000 89 D40 0.04936 0.00993 0.000001000.00000 90 D41 0.01470 0.03381 0.000001000.00000 91 D42 0.15109 -0.22552 0.000001000.00000 92 D43 -0.09763 0.20178 0.000001000.00000 93 D44 -0.13229 0.22566 0.000001000.00000 94 D45 0.00410 -0.03367 0.000001000.00000 95 D46 -0.06098 -0.01685 0.000001000.00000 96 D47 0.07301 -0.20188 0.000001000.00000 97 D48 0.11737 -0.06508 0.000001000.00000 RFO step: Lambda0=3.487853973D-02 Lambda=-8.65542937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.03184117 RMS(Int)= 0.00324098 Iteration 2 RMS(Cart)= 0.00455429 RMS(Int)= 0.00026219 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00026217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60819 0.04008 0.00000 -0.01227 -0.01265 2.59554 R2 3.26733 0.08774 0.00000 0.23341 0.23356 3.50090 R3 2.03836 -0.00482 0.00000 -0.00427 -0.00427 2.03409 R4 2.05015 -0.00433 0.00000 -0.01049 -0.01049 2.03966 R5 2.57418 -0.03183 0.00000 0.00677 0.00616 2.58034 R6 2.04541 -0.00409 0.00000 -0.00355 -0.00355 2.04186 R7 2.60660 0.03963 0.00000 -0.00765 -0.00798 2.59862 R8 2.04375 -0.00419 0.00000 -0.00366 -0.00366 2.04009 R9 3.61931 0.02869 0.00000 0.15787 0.15808 3.77739 R10 2.04019 -0.00570 0.00000 -0.00435 -0.00435 2.03584 R11 2.00636 0.00102 0.00000 -0.00233 -0.00228 2.00408 R12 2.67304 0.02274 0.00000 -0.03049 -0.02989 2.64315 R13 2.04045 -0.00924 0.00000 -0.00455 -0.00446 2.03599 R14 2.05451 -0.01488 0.00000 -0.01026 -0.01026 2.04425 R15 2.04135 -0.00473 0.00000 -0.00813 -0.00813 2.03322 R16 2.05031 -0.01160 0.00000 -0.00956 -0.00956 2.04074 R17 3.60146 0.02103 0.00000 0.04831 0.04837 3.64982 A1 1.79384 0.01880 0.00000 0.00259 0.00225 1.79609 A2 2.15640 -0.01246 0.00000 -0.00948 -0.00972 2.14668 A3 2.11955 -0.00128 0.00000 0.00008 0.00012 2.11967 A4 1.88687 -0.01385 0.00000 -0.01691 -0.01661 1.87026 A5 1.30795 0.03979 0.00000 -0.00799 -0.00815 1.29980 A6 1.94980 -0.00082 0.00000 0.01904 0.01894 1.96874 A7 2.20898 -0.01428 0.00000 -0.00048 -0.00116 2.20782 A8 2.04066 0.00806 0.00000 0.00245 0.00280 2.04346 A9 2.02805 0.00590 0.00000 -0.00182 -0.00151 2.02653 A10 2.19785 -0.00702 0.00000 0.00131 0.00070 2.19855 A11 2.04193 0.00182 0.00000 -0.00265 -0.00236 2.03957 A12 2.03899 0.00491 0.00000 0.00120 0.00150 2.04049 A13 1.74260 0.01986 0.00000 0.01118 0.01117 1.75377 A14 2.04125 -0.00330 0.00000 0.00927 0.00913 2.05038 A15 2.11172 0.00977 0.00000 0.01328 0.01324 2.12496 A16 1.95876 -0.01589 0.00000 -0.01589 -0.01583 1.94293 A17 1.25493 0.01173 0.00000 -0.02640 -0.02662 1.22831 A18 2.09573 -0.01055 0.00000 -0.01407 -0.01443 2.08130 A19 2.00287 0.00107 0.00000 -0.00846 -0.00770 1.99517 A20 1.72301 -0.00994 0.00000 -0.02204 -0.02231 1.70069 A21 1.24597 0.02815 0.00000 -0.00615 -0.00640 1.23957 A22 2.07168 -0.00193 0.00000 0.00963 0.00911 2.08080 A23 2.14558 -0.00551 0.00000 -0.00184 -0.00180 2.14378 A24 2.01905 0.00178 0.00000 0.00438 0.00402 2.02307 A25 2.02887 -0.03438 0.00000 -0.03729 -0.03663 1.99224 A26 1.67376 0.01755 0.00000 -0.00188 -0.00216 1.67160 A27 1.29949 0.05402 0.00000 0.00332 0.00319 1.30268 A28 2.05860 -0.00286 0.00000 0.00960 0.00897 2.06757 A29 2.14560 -0.01319 0.00000 0.00290 0.00282 2.14842 A30 2.02377 0.00442 0.00000 0.00074 0.00059 2.02436 A31 1.74511 -0.00977 0.00000 0.03694 0.03703 1.78214 A32 1.25815 0.01629 0.00000 0.02134 0.02151 1.27966 D1 -0.82371 -0.01684 0.00000 -0.03200 -0.03147 -0.85517 D2 2.20047 -0.01976 0.00000 -0.03055 -0.03022 2.17025 D3 -2.95651 -0.00657 0.00000 -0.00453 -0.00425 -2.96076 D4 0.06766 -0.00949 0.00000 -0.00309 -0.00300 0.06466 D5 0.57260 0.04082 0.00000 -0.03990 -0.03975 0.53286 D6 -2.68641 0.03789 0.00000 -0.03846 -0.03850 -2.72491 D7 0.79332 0.01325 0.00000 0.01543 0.01559 0.80891 D8 2.97830 0.00535 0.00000 0.00812 0.00829 2.98659 D9 -1.29188 0.00446 0.00000 0.00932 0.00940 -1.28248 D10 3.09894 0.00196 0.00000 -0.00454 -0.00442 3.09452 D11 -0.99927 -0.00594 0.00000 -0.01186 -0.01172 -1.01099 D12 1.01373 -0.00683 0.00000 -0.01066 -0.01061 1.00312 D13 -1.29285 0.01367 0.00000 0.01669 0.01676 -1.27609 D14 0.89212 0.00577 0.00000 0.00937 0.00946 0.90158 D15 2.90513 0.00488 0.00000 0.01057 0.01057 2.91569 D16 -0.05142 0.00502 0.00000 0.01185 0.01199 -0.03944 D17 2.98560 0.00197 0.00000 0.01026 0.01015 2.99576 D18 -3.07634 0.00779 0.00000 0.01016 0.01049 -3.06585 D19 -0.03931 0.00474 0.00000 0.00857 0.00866 -0.03065 D20 0.78058 0.01009 0.00000 0.02312 0.02274 0.80333 D21 2.89705 0.00272 0.00000 0.01610 0.01580 2.91285 D22 -0.52350 -0.01518 0.00000 0.04728 0.04726 -0.47624 D23 -2.25660 0.01330 0.00000 0.02491 0.02478 -2.23182 D24 -0.14013 0.00593 0.00000 0.01789 0.01783 -0.12230 D25 2.72250 -0.01197 0.00000 0.04908 0.04929 2.77180 D26 -0.60895 -0.00563 0.00000 -0.00785 -0.00806 -0.61701 D27 -2.83043 0.00308 0.00000 0.00028 0.00003 -2.83040 D28 1.45841 -0.00225 0.00000 -0.01086 -0.01112 1.44730 D29 -2.78372 -0.00612 0.00000 -0.01791 -0.01785 -2.80157 D30 1.27799 0.00258 0.00000 -0.00979 -0.00977 1.26822 D31 -0.71635 -0.00275 0.00000 -0.02093 -0.02091 -0.73726 D32 1.47751 -0.00068 0.00000 0.00265 0.00240 1.47991 D33 -0.74397 0.00802 0.00000 0.01078 0.01049 -0.73348 D34 -2.73831 0.00269 0.00000 -0.00037 -0.00066 -2.73897 D35 1.97959 0.01986 0.00000 -0.01375 -0.01385 1.96575 D36 -1.44957 0.00269 0.00000 0.02226 0.02197 -1.42760 D37 -0.12690 0.00089 0.00000 0.00292 0.00290 -0.12401 D38 -2.09976 0.00616 0.00000 0.02748 0.02758 -2.07218 D39 1.40726 0.04221 0.00000 -0.01496 -0.01484 1.39243 D40 1.90262 -0.01349 0.00000 -0.02713 -0.02723 1.87539 D41 -0.07024 -0.00822 0.00000 -0.00256 -0.00254 -0.07278 D42 -2.84640 0.02784 0.00000 -0.04501 -0.04496 -2.89136 D43 -1.57737 -0.03288 0.00000 0.01638 0.01614 -1.56123 D44 2.73295 -0.02761 0.00000 0.04095 0.04083 2.77378 D45 -0.04321 0.00844 0.00000 -0.00150 -0.00159 -0.04480 D46 -1.78719 0.00108 0.00000 0.00530 0.00521 -1.78197 D47 1.66873 0.02044 0.00000 -0.03381 -0.03402 1.63472 D48 -0.75095 0.00770 0.00000 -0.01200 -0.01181 -0.76276 Item Value Threshold Converged? Maximum Force 0.087743 0.000450 NO RMS Force 0.018966 0.000300 NO Maximum Displacement 0.125184 0.001800 NO RMS Displacement 0.035487 0.001200 NO Predicted change in Energy=-1.805998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109568 -1.237814 -0.049991 2 6 0 1.959711 -2.045703 1.050631 3 6 0 1.972966 -3.411035 1.063787 4 6 0 2.096305 -4.228152 -0.035343 5 6 0 3.608223 -3.331653 -0.987197 6 6 0 3.613411 -1.937457 -0.875257 7 1 0 2.251794 -0.173114 0.019387 8 1 0 1.781675 -1.553098 -1.028798 9 1 0 1.927718 -1.561113 2.015847 10 1 0 1.980038 -3.889425 2.031545 11 1 0 2.307016 -5.269875 0.140832 12 1 0 1.777740 -3.919612 -0.998676 13 1 0 3.450824 -3.781132 -1.953625 14 1 0 4.010499 -3.982884 -0.222804 15 1 0 3.527189 -1.350624 -1.772935 16 1 0 3.981456 -1.417257 -0.003391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373503 0.000000 3 C 2.445823 1.365460 0.000000 4 C 2.990404 2.441533 1.375129 0.000000 5 C 2.740161 2.919589 2.624290 1.998907 0.000000 6 C 1.852595 2.540765 2.936389 2.873039 1.398693 7 H 1.076395 2.157629 3.413597 4.058387 3.581826 8 H 1.079343 2.144384 2.804894 2.870864 2.549758 9 H 2.098875 1.080506 2.081028 3.368813 3.870036 10 H 3.373516 2.088520 1.079566 2.097685 3.474895 11 H 4.041400 3.368032 2.102076 1.077322 2.592738 12 H 2.863940 2.782859 2.133194 1.060515 1.922627 13 H 3.448370 3.776332 3.380208 2.390471 1.077399 14 H 3.343473 3.095164 2.476665 1.938927 1.081769 15 H 2.234035 3.303430 3.835087 3.653331 2.132705 16 H 1.881046 2.365029 3.024575 3.384664 2.184512 6 7 8 9 10 6 C 0.000000 7 H 2.401519 0.000000 8 H 1.877914 1.795567 0.000000 9 H 3.367740 2.453042 3.048156 0.000000 10 H 3.863624 4.234808 3.855317 2.328953 0.000000 11 H 3.720768 5.098507 3.931723 4.173064 2.363759 12 H 2.704415 3.911192 2.366708 3.830451 3.037116 13 H 2.142067 4.283485 2.933513 4.796357 4.249296 14 H 2.183380 4.203100 3.394280 3.900578 3.035391 15 H 1.075934 2.495112 1.908286 4.117946 4.828381 16 H 1.079915 2.130761 2.430833 2.883722 3.776011 11 12 13 14 15 11 H 0.000000 12 H 1.844403 0.000000 13 H 2.812721 1.931402 0.000000 14 H 2.165740 2.364570 1.830213 0.000000 15 H 4.529002 3.203084 2.438412 3.092780 0.000000 16 H 4.203239 3.479762 3.110127 2.575157 1.828138 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 1.257525 -0.778519 0.416186 2 6 0 0.156170 -1.384860 -0.136877 3 6 0 -1.115095 -0.887449 -0.167645 4 6 0 -1.532368 0.297759 0.391054 5 6 0 -0.080774 1.523605 -0.230080 6 6 0 1.185704 0.932961 -0.289352 7 1 0 2.260818 -1.140196 0.270510 8 1 0 1.169916 -0.119063 1.266141 9 1 0 0.323204 -2.297663 -0.690397 10 1 0 -1.835992 -1.427780 -0.762467 11 1 0 -2.504215 0.666075 0.107363 12 1 0 -1.041784 0.722587 1.229826 13 1 0 -0.257951 2.318428 0.475365 14 1 0 -0.814161 1.418967 -1.018381 15 1 0 1.969392 1.337191 0.327144 16 1 0 1.503797 0.300473 -1.104821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5751509 4.3116275 2.5033929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3921017417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997253 -0.010136 0.002712 0.073321 Ang= -8.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.532933882 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0000 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 -0.015578259 -0.016577339 -0.057323831 2 6 -0.024588758 -0.008296332 0.043304624 3 6 -0.019493895 0.013363403 0.028009097 4 6 0.002919284 0.017545305 -0.023418834 5 6 0.014304292 -0.038291656 0.021496160 6 6 0.013943717 0.032081486 0.026132206 7 1 -0.001196706 -0.003044894 0.005171091 8 1 -0.043714021 0.011732090 0.015351354 9 1 0.003252771 -0.001062060 -0.002493450 10 1 0.001682173 0.002234975 -0.002055217 11 1 0.000170052 0.002212985 -0.008913989 12 1 -0.039788235 -0.012766490 0.001734191 13 1 0.010705361 0.003660488 0.000625999 14 1 0.035464595 0.015675381 -0.022819341 15 1 0.014890250 -0.003586377 -0.000999891 16 1 0.047027378 -0.014880964 -0.023800169 ------------------------------------------------------------------- Cartesian Forces: Max 0.057323831 RMS 0.021492427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063336644 RMS 0.013957099 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06355 -0.00037 0.00693 0.01119 0.01161 Eigenvalues --- 0.01669 0.01915 0.01928 0.02270 0.02452 Eigenvalues --- 0.02763 0.02902 0.03467 0.03699 0.04498 Eigenvalues --- 0.05283 0.05729 0.06411 0.06658 0.07375 Eigenvalues --- 0.07827 0.09491 0.11808 0.14691 0.15315 Eigenvalues --- 0.18063 0.18993 0.21589 0.26674 0.30703 Eigenvalues --- 0.32337 0.33677 0.33929 0.35530 0.35966 Eigenvalues --- 0.36042 0.36625 0.37073 0.37211 0.57151 Eigenvalues --- 0.58746 0.643801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D42 1 0.43639 0.40057 0.22867 -0.22627 -0.22367 D6 A5 D39 D47 A27 1 -0.21424 -0.20173 -0.19899 -0.19464 -0.19311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02658 -0.09651 -0.03472 -0.06355 2 R2 -0.39770 0.43639 0.00293 -0.00037 3 R3 0.00557 0.00159 -0.00027 0.00693 4 R4 0.00490 -0.03620 0.00190 0.01119 5 R5 -0.03681 0.09513 0.01079 0.01161 6 R6 0.00187 0.00018 0.00316 0.01669 7 R7 0.01942 -0.09262 -0.01166 0.01915 8 R8 0.00205 0.00046 0.00742 0.01928 9 R9 -0.24176 0.40057 0.00603 0.02270 10 R10 0.00539 0.00244 0.00479 0.02452 11 R11 -0.00817 0.00360 0.00898 0.02763 12 R12 0.06901 -0.13536 -0.01034 0.02902 13 R13 0.00020 -0.00389 0.00778 0.03467 14 R14 0.00242 -0.01383 0.00188 0.03699 15 R15 0.00356 -0.00382 -0.01108 0.04498 16 R16 0.00278 -0.02976 -0.00527 0.05283 17 R17 -0.01819 0.03173 -0.00050 0.05729 18 A1 0.03260 -0.01221 0.00792 0.06411 19 A2 0.02208 0.02572 0.02013 0.06658 20 A3 -0.00170 0.04458 0.00939 0.07375 21 A4 -0.01993 -0.01209 0.02775 0.07827 22 A5 0.09227 -0.20173 0.03573 0.09491 23 A6 -0.05778 0.00019 -0.02822 0.11808 24 A7 0.03644 0.03401 -0.00245 0.14691 25 A8 -0.02507 -0.01090 -0.00285 0.15315 26 A9 -0.01235 -0.02183 -0.02406 0.18063 27 A10 0.03344 0.03519 0.00359 0.18993 28 A11 -0.01415 -0.02656 0.07063 0.21589 29 A12 -0.01941 -0.00726 -0.00571 0.26674 30 A13 -0.00815 -0.00578 0.04036 0.30703 31 A14 -0.06139 0.01305 -0.00233 0.32337 32 A15 -0.02565 0.01501 0.00613 0.33677 33 A16 0.03032 0.02082 0.00084 0.33929 34 A17 0.11386 -0.15331 -0.04140 0.35530 35 A18 0.05725 0.00561 -0.00183 0.35966 36 A19 0.03594 -0.02178 -0.01322 0.36042 37 A20 0.02341 -0.02470 0.03803 0.36625 38 A21 0.07137 -0.13534 -0.00636 0.37073 39 A22 -0.03883 0.03598 -0.02674 0.37211 40 A23 0.00721 0.03178 0.03784 0.57151 41 A24 -0.00397 -0.01902 0.00086 0.58746 42 A25 0.06485 -0.00105 0.02594 0.64380 43 A26 0.01250 -0.05193 0.000001000.00000 44 A27 0.04149 -0.19311 0.000001000.00000 45 A28 -0.04111 0.04446 0.000001000.00000 46 A29 0.01288 0.06234 0.000001000.00000 47 A30 -0.00831 -0.03466 0.000001000.00000 48 A31 -0.09806 0.17917 0.000001000.00000 49 A32 0.01558 0.00837 0.000001000.00000 50 D1 0.12924 0.01316 0.000001000.00000 51 D2 0.11744 0.02519 0.000001000.00000 52 D3 0.11291 0.02370 0.000001000.00000 53 D4 0.10111 0.03574 0.000001000.00000 54 D5 0.25665 -0.22627 0.000001000.00000 55 D6 0.24485 -0.21424 0.000001000.00000 56 D7 -0.12272 -0.03946 0.000001000.00000 57 D8 -0.13531 -0.01950 0.000001000.00000 58 D9 -0.14790 -0.03857 0.000001000.00000 59 D10 -0.08797 -0.02312 0.000001000.00000 60 D11 -0.10056 -0.00315 0.000001000.00000 61 D12 -0.11314 -0.02223 0.000001000.00000 62 D13 -0.12457 -0.06685 0.000001000.00000 63 D14 -0.13716 -0.04689 0.000001000.00000 64 D15 -0.14974 -0.06596 0.000001000.00000 65 D16 -0.01713 0.00300 0.000001000.00000 66 D17 -0.01995 0.01801 0.000001000.00000 67 D18 -0.00465 -0.00953 0.000001000.00000 68 D19 -0.00747 0.00548 0.000001000.00000 69 D20 -0.11930 0.00711 0.000001000.00000 70 D21 -0.11974 0.03573 0.000001000.00000 71 D22 -0.24819 0.19070 0.000001000.00000 72 D23 -0.11677 -0.00687 0.000001000.00000 73 D24 -0.11721 0.02176 0.000001000.00000 74 D25 -0.24566 0.17673 0.000001000.00000 75 D26 0.07630 0.01823 0.000001000.00000 76 D27 0.08963 0.00210 0.000001000.00000 77 D28 0.10240 0.01223 0.000001000.00000 78 D29 0.13879 -0.00416 0.000001000.00000 79 D30 0.15212 -0.02029 0.000001000.00000 80 D31 0.16489 -0.01016 0.000001000.00000 81 D32 0.05235 0.03487 0.000001000.00000 82 D33 0.06567 0.01874 0.000001000.00000 83 D34 0.07845 0.02887 0.000001000.00000 84 D35 0.03163 -0.10271 0.000001000.00000 85 D36 -0.11558 0.05598 0.000001000.00000 86 D37 0.01853 0.01983 0.000001000.00000 87 D38 -0.01883 0.05891 0.000001000.00000 88 D39 0.11702 -0.19899 0.000001000.00000 89 D40 0.05092 -0.00485 0.000001000.00000 90 D41 0.01357 0.03423 0.000001000.00000 91 D42 0.14942 -0.22367 0.000001000.00000 92 D43 -0.09428 0.18959 0.000001000.00000 93 D44 -0.13163 0.22867 0.000001000.00000 94 D45 0.00421 -0.02923 0.000001000.00000 95 D46 -0.05659 -0.00565 0.000001000.00000 96 D47 0.07641 -0.19464 0.000001000.00000 97 D48 0.11475 -0.05836 0.000001000.00000 RFO step: Lambda0=1.529274545D-02 Lambda=-6.74278664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.05097935 RMS(Int)= 0.00185789 Iteration 2 RMS(Cart)= 0.00226380 RMS(Int)= 0.00079818 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00079818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59554 0.02756 0.00000 -0.00494 -0.00578 2.58977 R2 3.50090 0.06334 0.00000 0.13131 0.13199 3.63288 R3 2.03409 -0.00284 0.00000 -0.00216 -0.00216 2.03194 R4 2.03966 -0.00407 0.00000 -0.00836 -0.00836 2.03131 R5 2.58034 -0.01670 0.00000 0.03178 0.03155 2.61189 R6 2.04186 -0.00280 0.00000 -0.00440 -0.00440 2.03746 R7 2.59862 0.02475 0.00000 -0.01201 -0.01145 2.58717 R8 2.04009 -0.00282 0.00000 -0.00263 -0.00263 2.03745 R9 3.77739 0.02710 0.00000 0.21720 0.21639 3.99378 R10 2.03584 -0.00356 0.00000 -0.00174 -0.00174 2.03410 R11 2.00408 0.00187 0.00000 -0.00022 -0.00037 2.00371 R12 2.64315 0.01318 0.00000 -0.02936 -0.02912 2.61403 R13 2.03599 -0.00675 0.00000 -0.00273 -0.00221 2.03378 R14 2.04425 -0.01237 0.00000 -0.01700 -0.01700 2.02725 R15 2.03322 -0.00232 0.00000 -0.00208 -0.00208 2.03114 R16 2.04074 -0.01036 0.00000 -0.01301 -0.01301 2.02774 R17 3.64982 0.01867 0.00000 0.04792 0.04812 3.69794 A1 1.79609 0.01353 0.00000 0.03114 0.03114 1.82723 A2 2.14668 -0.00963 0.00000 -0.00684 -0.00614 2.14053 A3 2.11967 0.00049 0.00000 -0.02108 -0.02358 2.09608 A4 1.87026 -0.01024 0.00000 -0.05002 -0.05007 1.82019 A5 1.29980 0.02950 0.00000 0.05455 0.05552 1.35533 A6 1.96874 -0.00057 0.00000 0.01710 0.01819 1.98693 A7 2.20782 -0.01212 0.00000 -0.02369 -0.02582 2.18200 A8 2.04346 0.00596 0.00000 0.01013 0.01109 2.05455 A9 2.02653 0.00581 0.00000 0.01245 0.01352 2.04005 A10 2.19855 -0.00627 0.00000 0.00051 -0.00011 2.19844 A11 2.03957 0.00225 0.00000 -0.00360 -0.00341 2.03615 A12 2.04049 0.00369 0.00000 0.00237 0.00273 2.04322 A13 1.75377 0.01474 0.00000 -0.00707 -0.00669 1.74707 A14 2.05038 -0.00230 0.00000 0.00405 0.00339 2.05377 A15 2.12496 0.00825 0.00000 0.03477 0.03436 2.15932 A16 1.94293 -0.01229 0.00000 0.00505 0.00540 1.94834 A17 1.22831 0.00864 0.00000 -0.03336 -0.03368 1.19463 A18 2.08130 -0.00851 0.00000 -0.02917 -0.02893 2.05238 A19 1.99517 -0.00030 0.00000 -0.02260 -0.02398 1.97119 A20 1.70069 -0.00844 0.00000 -0.04972 -0.04926 1.65143 A21 1.23957 0.02275 0.00000 0.02466 0.02450 1.26406 A22 2.08080 -0.00137 0.00000 -0.00044 -0.00251 2.07828 A23 2.14378 -0.00338 0.00000 0.01303 0.01350 2.15728 A24 2.02307 0.00122 0.00000 0.00330 0.00320 2.02627 A25 1.99224 -0.02230 0.00000 -0.01487 -0.01535 1.97689 A26 1.67160 0.00887 0.00000 -0.01081 -0.01149 1.66011 A27 1.30268 0.03951 0.00000 0.01908 0.02028 1.32296 A28 2.06757 -0.00177 0.00000 0.01293 0.01354 2.08111 A29 2.14842 -0.00818 0.00000 -0.00270 -0.00329 2.14513 A30 2.02436 0.00266 0.00000 -0.00898 -0.00900 2.01536 A31 1.78214 -0.00742 0.00000 0.04156 0.04138 1.82352 A32 1.27966 0.01356 0.00000 0.04103 0.04086 1.32052 D1 -0.85517 -0.01224 0.00000 -0.05397 -0.05365 -0.90882 D2 2.17025 -0.01553 0.00000 -0.06484 -0.06480 2.10545 D3 -2.96076 -0.00410 0.00000 -0.00929 -0.00927 -2.97004 D4 0.06466 -0.00740 0.00000 -0.02017 -0.02042 0.04424 D5 0.53286 0.03042 0.00000 0.02582 0.02543 0.55828 D6 -2.72491 0.02712 0.00000 0.01495 0.01428 -2.71062 D7 0.80891 0.01094 0.00000 -0.03134 -0.03189 0.77703 D8 2.98659 0.00463 0.00000 -0.02921 -0.02942 2.95717 D9 -1.28248 0.00439 0.00000 -0.03612 -0.03627 -1.31876 D10 3.09452 0.00182 0.00000 -0.04916 -0.04929 3.04523 D11 -1.01099 -0.00448 0.00000 -0.04703 -0.04683 -1.05782 D12 1.00312 -0.00472 0.00000 -0.05393 -0.05368 0.94944 D13 -1.27609 0.00986 0.00000 -0.00924 -0.01070 -1.28680 D14 0.90158 0.00355 0.00000 -0.00712 -0.00823 0.89334 D15 2.91569 0.00331 0.00000 -0.01402 -0.01509 2.90060 D16 -0.03944 0.00382 0.00000 0.04028 0.03984 0.00041 D17 2.99576 0.00028 0.00000 0.03213 0.03122 3.02698 D18 -3.06585 0.00705 0.00000 0.05117 0.05102 -3.01483 D19 -0.03065 0.00352 0.00000 0.04301 0.04239 0.01174 D20 0.80333 0.00710 0.00000 0.01492 0.01324 0.81657 D21 2.91285 0.00115 0.00000 0.01826 0.01694 2.92978 D22 -0.47624 -0.01183 0.00000 0.05806 0.05804 -0.41821 D23 -2.23182 0.01071 0.00000 0.02340 0.02223 -2.20959 D24 -0.12230 0.00477 0.00000 0.02674 0.02593 -0.09637 D25 2.77180 -0.00822 0.00000 0.06654 0.06703 2.83882 D26 -0.61701 -0.00554 0.00000 -0.08238 -0.08291 -0.69992 D27 -2.83040 0.00185 0.00000 -0.03760 -0.03911 -2.86951 D28 1.44730 -0.00177 0.00000 -0.05653 -0.05705 1.39024 D29 -2.80157 -0.00560 0.00000 -0.08541 -0.08555 -2.88712 D30 1.26822 0.00178 0.00000 -0.04063 -0.04175 1.22648 D31 -0.73726 -0.00184 0.00000 -0.05956 -0.05969 -0.79695 D32 1.47991 -0.00121 0.00000 -0.04355 -0.04345 1.43645 D33 -0.73348 0.00618 0.00000 0.00124 0.00034 -0.73314 D34 -2.73897 0.00256 0.00000 -0.01770 -0.01760 -2.75657 D35 1.96575 0.01406 0.00000 -0.04167 -0.04329 1.92245 D36 -1.42760 0.00175 0.00000 0.00358 0.00221 -1.42538 D37 -0.12401 0.00056 0.00000 0.09212 0.09020 -0.03380 D38 -2.07218 0.00693 0.00000 0.10884 0.10791 -1.96427 D39 1.39243 0.03308 0.00000 0.10577 0.10476 1.49718 D40 1.87539 -0.01228 0.00000 0.00507 0.00367 1.87906 D41 -0.07278 -0.00591 0.00000 0.02179 0.02138 -0.05140 D42 -2.89136 0.02024 0.00000 0.01871 0.01822 -2.87313 D43 -1.56123 -0.02636 0.00000 0.06992 0.06929 -1.49194 D44 2.77378 -0.01999 0.00000 0.08664 0.08699 2.86077 D45 -0.04480 0.00616 0.00000 0.08357 0.08384 0.03904 D46 -1.78197 0.00280 0.00000 0.05120 0.05190 -1.73008 D47 1.63472 0.01666 0.00000 -0.01096 -0.01070 1.62402 D48 -0.76276 0.00600 0.00000 -0.03271 -0.03280 -0.79556 Item Value Threshold Converged? Maximum Force 0.063337 0.000450 NO RMS Force 0.013957 0.000300 NO Maximum Displacement 0.183759 0.001800 NO RMS Displacement 0.052269 0.001200 NO Predicted change in Energy=-2.060452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088732 -1.253701 -0.030252 2 6 0 1.951420 -2.043959 1.080946 3 6 0 1.930470 -3.425935 1.073727 4 6 0 2.042537 -4.225935 -0.031620 5 6 0 3.690816 -3.310304 -0.986249 6 6 0 3.654129 -1.929166 -0.918538 7 1 0 2.254306 -0.192941 0.029278 8 1 0 1.694012 -1.579487 -0.975511 9 1 0 1.972645 -1.561679 2.045014 10 1 0 1.925684 -3.914766 2.034706 11 1 0 2.209775 -5.277346 0.127137 12 1 0 1.797801 -3.910387 -1.013865 13 1 0 3.521080 -3.792217 -1.933465 14 1 0 4.075618 -3.933157 -0.202142 15 1 0 3.504611 -1.363123 -1.819930 16 1 0 4.042493 -1.375846 -0.085226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370446 0.000000 3 C 2.441806 1.382153 0.000000 4 C 2.972594 2.450944 1.369070 0.000000 5 C 2.776729 2.983694 2.712138 2.113415 0.000000 6 C 1.922439 2.628751 3.029923 2.942618 1.383284 7 H 1.075254 2.150352 3.412916 4.039010 3.579499 8 H 1.074922 2.123914 2.768512 2.831270 2.642550 9 H 2.101203 1.078180 2.102528 3.378691 3.898507 10 H 3.372225 2.100057 1.078174 2.092889 3.550667 11 H 4.028541 3.381019 2.098039 1.076400 2.702289 12 H 2.847827 2.809873 2.147169 1.060317 1.986043 13 H 3.481078 3.821899 3.421608 2.447696 1.076228 14 H 3.340172 3.118910 2.546915 2.061120 1.072773 15 H 2.284652 3.360212 3.886690 3.678506 2.126314 16 H 1.958347 2.485743 3.163333 3.482199 2.162787 6 7 8 9 10 6 C 0.000000 7 H 2.423291 0.000000 8 H 1.991878 1.801678 0.000000 9 H 3.427109 2.452747 3.033402 0.000000 10 H 3.956233 4.240485 3.816885 2.353578 0.000000 11 H 3.793403 5.085542 3.893072 4.188157 2.361388 12 H 2.716667 3.887924 2.333525 3.860536 3.051255 13 H 2.125732 4.290905 3.025231 4.816766 4.278631 14 H 2.169529 4.166527 3.436555 3.885371 3.102586 15 H 1.074834 2.520349 2.009508 4.162227 4.884886 16 H 1.073032 2.147088 2.519809 2.976025 3.926971 11 12 13 14 15 11 H 0.000000 12 H 1.827617 0.000000 13 H 2.858533 1.956865 0.000000 14 H 2.323067 2.418236 1.823419 0.000000 15 H 4.559475 3.170409 2.431801 3.090042 0.000000 16 H 4.315745 3.510685 3.086536 2.560197 1.816226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810924 -1.221777 0.427484 2 6 0 -0.413189 -1.353689 -0.174405 3 6 0 -1.402960 -0.388971 -0.178789 4 6 0 -1.325943 0.844575 0.410095 5 6 0 0.581316 1.458001 -0.262657 6 6 0 1.511972 0.434663 -0.251126 7 1 0 1.608622 -1.927630 0.280445 8 1 0 0.911776 -0.631909 1.320424 9 1 0 -0.580412 -2.226578 -0.784792 10 1 0 -2.271833 -0.589989 -0.784686 11 1 0 -2.085361 1.565649 0.161149 12 1 0 -0.681031 1.070556 1.220831 13 1 0 0.673034 2.256475 0.453091 14 1 0 -0.112659 1.620383 -1.064450 15 1 0 2.334407 0.480720 0.439343 16 1 0 1.630730 -0.254503 -1.064971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5073237 4.1000242 2.4304133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7807588232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979608 -0.006560 0.008475 0.200635 Ang= -23.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724452. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.553960488 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0004 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 -0.020645174 -0.014443285 -0.033630889 2 6 -0.016346289 -0.003331817 0.026491070 3 6 -0.015771562 0.008639106 0.014968240 4 6 -0.001120041 0.011005281 -0.007550877 5 6 0.013589895 -0.019039667 0.008520848 6 6 0.013576148 0.015040464 0.015979271 7 1 -0.002861451 -0.001579256 0.004368072 8 1 -0.027125115 0.008953260 0.010264201 9 1 0.003435313 -0.001379872 -0.001327844 10 1 0.003279246 0.001271950 -0.001467140 11 1 0.001016817 0.001217073 -0.006605024 12 1 -0.030665212 -0.005807237 0.000868860 13 1 0.008889961 0.001892097 0.000559058 14 1 0.025958068 0.010124377 -0.013577654 15 1 0.009508158 -0.002623584 -0.001452639 16 1 0.035281238 -0.009938891 -0.016407552 ------------------------------------------------------------------- Cartesian Forces: Max 0.035281238 RMS 0.014080271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052035639 RMS 0.010096352 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07476 0.00421 0.00970 0.01122 0.01214 Eigenvalues --- 0.01681 0.01889 0.02074 0.02342 0.02466 Eigenvalues --- 0.02787 0.03039 0.03640 0.03770 0.04591 Eigenvalues --- 0.05238 0.05750 0.06444 0.06537 0.07424 Eigenvalues --- 0.07884 0.09371 0.11696 0.14676 0.15291 Eigenvalues --- 0.18000 0.18980 0.21017 0.26700 0.30344 Eigenvalues --- 0.32416 0.33666 0.33928 0.35402 0.35966 Eigenvalues --- 0.36034 0.36504 0.37073 0.37180 0.57143 Eigenvalues --- 0.58748 0.644241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.46970 0.41889 0.22620 -0.21738 -0.20431 A5 D42 D22 D43 D47 1 -0.20118 -0.19485 0.19195 0.19139 -0.18161 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02786 -0.10036 -0.01160 -0.07476 2 R2 -0.42348 0.46970 -0.00478 0.00421 3 R3 0.00553 0.00148 0.00898 0.00970 4 R4 0.00549 -0.03394 -0.00603 0.01122 5 R5 -0.03752 0.08823 0.00533 0.01214 6 R6 0.00218 0.00055 0.00070 0.01681 7 R7 0.02069 -0.09900 0.00998 0.01889 8 R8 0.00218 0.00036 -0.00357 0.02074 9 R9 -0.26275 0.41889 0.00240 0.02342 10 R10 0.00531 0.00275 0.00423 0.02466 11 R11 -0.00931 0.00723 0.00471 0.02787 12 R12 0.06794 -0.14092 -0.00861 0.03039 13 R13 -0.00224 -0.00673 0.00362 0.03640 14 R14 0.00390 -0.01044 -0.00366 0.03770 15 R15 0.00352 -0.00424 -0.01036 0.04591 16 R16 0.00385 -0.02349 0.01039 0.05238 17 R17 -0.02931 0.05218 -0.00097 0.05750 18 A1 0.02681 -0.01473 0.01013 0.06444 19 A2 0.02694 0.02068 0.01957 0.06537 20 A3 -0.00573 0.05472 0.00219 0.07424 21 A4 -0.01590 0.00447 0.02343 0.07884 22 A5 0.08764 -0.20118 0.03154 0.09371 23 A6 -0.06053 -0.00254 -0.02225 0.11696 24 A7 0.04416 0.03571 -0.00239 0.14676 25 A8 -0.02856 -0.00920 -0.00134 0.15291 26 A9 -0.01654 -0.02494 -0.02152 0.18000 27 A10 0.03518 0.03406 0.00190 0.18980 28 A11 -0.01480 -0.02431 0.05222 0.21017 29 A12 -0.02037 -0.00836 0.00375 0.26700 30 A13 -0.01187 -0.00141 -0.03154 0.30344 31 A14 -0.06022 0.01345 -0.00149 0.32416 32 A15 -0.02694 0.00703 0.00538 0.33666 33 A16 0.03056 0.01719 0.00075 0.33928 34 A17 0.11428 -0.15208 -0.02963 0.35402 35 A18 0.06349 0.00662 -0.00108 0.35966 36 A19 0.03484 -0.02445 -0.00830 0.36034 37 A20 0.02687 -0.02994 0.02261 0.36504 38 A21 0.06630 -0.12478 -0.00378 0.37073 39 A22 -0.03219 0.03736 -0.01339 0.37180 40 A23 0.00619 0.02334 0.02270 0.57143 41 A24 -0.00167 -0.02308 -0.00050 0.58748 42 A25 0.06641 0.00119 0.01304 0.64424 43 A26 0.01413 -0.04860 0.000001000.00000 44 A27 0.03430 -0.16672 0.000001000.00000 45 A28 -0.04136 0.04300 0.000001000.00000 46 A29 0.01390 0.04721 0.000001000.00000 47 A30 -0.00741 -0.02876 0.000001000.00000 48 A31 -0.10174 0.17327 0.000001000.00000 49 A32 0.01176 0.01063 0.000001000.00000 50 D1 0.12875 0.01578 0.000001000.00000 51 D2 0.11812 0.02885 0.000001000.00000 52 D3 0.10975 0.00928 0.000001000.00000 53 D4 0.09911 0.02236 0.000001000.00000 54 D5 0.24533 -0.21738 0.000001000.00000 55 D6 0.23469 -0.20431 0.000001000.00000 56 D7 -0.11506 -0.05387 0.000001000.00000 57 D8 -0.12768 -0.03191 0.000001000.00000 58 D9 -0.13934 -0.04684 0.000001000.00000 59 D10 -0.07751 -0.03529 0.000001000.00000 60 D11 -0.09014 -0.01332 0.000001000.00000 61 D12 -0.10179 -0.02825 0.000001000.00000 62 D13 -0.12200 -0.07610 0.000001000.00000 63 D14 -0.13462 -0.05414 0.000001000.00000 64 D15 -0.14628 -0.06907 0.000001000.00000 65 D16 -0.02050 0.00800 0.000001000.00000 66 D17 -0.02193 0.02188 0.000001000.00000 67 D18 -0.00910 -0.00596 0.000001000.00000 68 D19 -0.01053 0.00791 0.000001000.00000 69 D20 -0.11235 0.00777 0.000001000.00000 70 D21 -0.11441 0.03519 0.000001000.00000 71 D22 -0.24338 0.19195 0.000001000.00000 72 D23 -0.11126 -0.00524 0.000001000.00000 73 D24 -0.11332 0.02219 0.000001000.00000 74 D25 -0.24229 0.17895 0.000001000.00000 75 D26 0.08349 0.00774 0.000001000.00000 76 D27 0.09187 -0.00887 0.000001000.00000 77 D28 0.10629 -0.00199 0.000001000.00000 78 D29 0.14692 -0.01592 0.000001000.00000 79 D30 0.15530 -0.03254 0.000001000.00000 80 D31 0.16972 -0.02566 0.000001000.00000 81 D32 0.05418 0.02185 0.000001000.00000 82 D33 0.06256 0.00524 0.000001000.00000 83 D34 0.07698 0.01212 0.000001000.00000 84 D35 0.03689 -0.09874 0.000001000.00000 85 D36 -0.10553 0.05865 0.000001000.00000 86 D37 0.01231 0.02832 0.000001000.00000 87 D38 -0.02920 0.06313 0.000001000.00000 88 D39 0.10294 -0.16156 0.000001000.00000 89 D40 0.05261 -0.00497 0.000001000.00000 90 D41 0.01111 0.02984 0.000001000.00000 91 D42 0.14324 -0.19485 0.000001000.00000 92 D43 -0.09443 0.19139 0.000001000.00000 93 D44 -0.13593 0.22620 0.000001000.00000 94 D45 -0.00379 0.00151 0.000001000.00000 95 D46 -0.05653 0.00560 0.000001000.00000 96 D47 0.07826 -0.18161 0.000001000.00000 97 D48 0.11598 -0.07077 0.000001000.00000 RFO step: Lambda0=1.758938952D-03 Lambda=-4.80945540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.04351562 RMS(Int)= 0.00076620 Iteration 2 RMS(Cart)= 0.00082583 RMS(Int)= 0.00034345 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00034345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58977 0.01467 0.00000 -0.00596 -0.00629 2.58348 R2 3.63288 0.05204 0.00000 0.17681 0.17689 3.80978 R3 2.03194 -0.00176 0.00000 0.00000 0.00000 2.03193 R4 2.03131 -0.00178 0.00000 -0.00891 -0.00891 2.02240 R5 2.61189 -0.01358 0.00000 0.02118 0.02073 2.63262 R6 2.03746 -0.00174 0.00000 -0.00323 -0.00323 2.03424 R7 2.58717 0.01167 0.00000 -0.01103 -0.01122 2.57594 R8 2.03745 -0.00190 0.00000 -0.00297 -0.00297 2.03449 R9 3.99378 0.02337 0.00000 0.14484 0.14510 4.13888 R10 2.03410 -0.00201 0.00000 -0.00170 -0.00170 2.03240 R11 2.00371 0.00224 0.00000 0.00548 0.00541 2.00912 R12 2.61403 0.00442 0.00000 -0.02323 -0.02278 2.59124 R13 2.03378 -0.00531 0.00000 -0.00598 -0.00594 2.02784 R14 2.02725 -0.00649 0.00000 -0.00577 -0.00577 2.02148 R15 2.03114 -0.00149 0.00000 -0.00234 -0.00234 2.02880 R16 2.02774 -0.00510 0.00000 -0.00706 -0.00706 2.02068 R17 3.69794 0.01597 0.00000 0.11963 0.11965 3.81758 A1 1.82723 0.00842 0.00000 -0.00189 -0.00229 1.82494 A2 2.14053 -0.00740 0.00000 -0.02985 -0.02995 2.11058 A3 2.09608 -0.00004 0.00000 0.01939 0.01930 2.11539 A4 1.82019 -0.00524 0.00000 0.00467 0.00485 1.82504 A5 1.35533 0.01980 0.00000 0.03665 0.03618 1.39151 A6 1.98693 -0.00007 0.00000 0.00024 -0.00001 1.98692 A7 2.18200 -0.00809 0.00000 -0.01696 -0.01762 2.16438 A8 2.05455 0.00451 0.00000 0.00918 0.00945 2.06399 A9 2.04005 0.00327 0.00000 0.00572 0.00591 2.04596 A10 2.19844 -0.00390 0.00000 -0.01343 -0.01393 2.18452 A11 2.03615 0.00171 0.00000 0.00614 0.00630 2.04245 A12 2.04322 0.00192 0.00000 0.00552 0.00568 2.04889 A13 1.74707 0.01082 0.00000 0.01605 0.01553 1.76261 A14 2.05377 -0.00146 0.00000 0.01287 0.01290 2.06666 A15 2.15932 0.00595 0.00000 0.00835 0.00816 2.16748 A16 1.94834 -0.00944 0.00000 -0.04265 -0.04229 1.90605 A17 1.19463 0.00548 0.00000 0.02395 0.02391 1.21854 A18 2.05238 -0.00586 0.00000 -0.02149 -0.02130 2.03107 A19 1.97119 -0.00121 0.00000 -0.03452 -0.03424 1.93695 A20 1.65143 -0.00608 0.00000 -0.03061 -0.03101 1.62042 A21 1.26406 0.01581 0.00000 0.05431 0.05419 1.31826 A22 2.07828 -0.00077 0.00000 0.00370 0.00224 2.08053 A23 2.15728 -0.00233 0.00000 -0.00052 0.00032 2.15760 A24 2.02627 0.00140 0.00000 0.00004 0.00052 2.02679 A25 1.97689 -0.01516 0.00000 -0.00892 -0.00835 1.96855 A26 1.66011 0.00483 0.00000 -0.03285 -0.03320 1.62691 A27 1.32296 0.02946 0.00000 0.07813 0.07845 1.40141 A28 2.08111 -0.00122 0.00000 0.00589 0.00523 2.08634 A29 2.14513 -0.00642 0.00000 -0.02219 -0.02273 2.12240 A30 2.01536 0.00243 0.00000 0.00601 0.00650 2.02186 A31 1.82352 -0.00532 0.00000 -0.02482 -0.02491 1.79861 A32 1.32052 0.01002 0.00000 0.03810 0.03832 1.35884 D1 -0.90882 -0.00824 0.00000 -0.03376 -0.03316 -0.94198 D2 2.10545 -0.01091 0.00000 -0.05301 -0.05261 2.05284 D3 -2.97004 -0.00374 0.00000 -0.01933 -0.01912 -2.98916 D4 0.04424 -0.00640 0.00000 -0.03858 -0.03858 0.00566 D5 0.55828 0.01966 0.00000 0.01214 0.01242 0.57070 D6 -2.71062 0.01699 0.00000 -0.00711 -0.00704 -2.71766 D7 0.77703 0.00829 0.00000 0.03124 0.03150 0.80853 D8 2.95717 0.00350 0.00000 0.01515 0.01557 2.97274 D9 -1.31876 0.00430 0.00000 0.02765 0.02731 -1.29145 D10 3.04523 0.00135 0.00000 -0.00220 -0.00206 3.04316 D11 -1.05782 -0.00344 0.00000 -0.01828 -0.01799 -1.07580 D12 0.94944 -0.00264 0.00000 -0.00578 -0.00625 0.94319 D13 -1.28680 0.00567 0.00000 0.00428 0.00450 -1.28229 D14 0.89334 0.00088 0.00000 -0.01180 -0.01142 0.88192 D15 2.90060 0.00168 0.00000 0.00069 0.00032 2.90092 D16 0.00041 0.00205 0.00000 0.00123 0.00146 0.00187 D17 3.02698 -0.00070 0.00000 -0.01709 -0.01713 3.00984 D18 -3.01483 0.00460 0.00000 0.02009 0.02048 -2.99435 D19 0.01174 0.00186 0.00000 0.00177 0.00188 0.01362 D20 0.81657 0.00567 0.00000 0.04364 0.04336 0.85993 D21 2.92978 0.00095 0.00000 0.00885 0.00856 2.93835 D22 -0.41821 -0.00763 0.00000 0.00485 0.00466 -0.41354 D23 -2.20959 0.00844 0.00000 0.06199 0.06199 -2.14760 D24 -0.09637 0.00372 0.00000 0.02720 0.02719 -0.06918 D25 2.83882 -0.00486 0.00000 0.02320 0.02329 2.86211 D26 -0.69992 -0.00367 0.00000 -0.03174 -0.03176 -0.73169 D27 -2.86951 0.00113 0.00000 -0.00528 -0.00611 -2.87562 D28 1.39024 -0.00123 0.00000 -0.01142 -0.01189 1.37835 D29 -2.88712 -0.00386 0.00000 -0.03554 -0.03522 -2.92234 D30 1.22648 0.00095 0.00000 -0.00908 -0.00957 1.21691 D31 -0.79695 -0.00141 0.00000 -0.01522 -0.01535 -0.81230 D32 1.43645 -0.00132 0.00000 -0.02940 -0.02874 1.40771 D33 -0.73314 0.00348 0.00000 -0.00294 -0.00308 -0.73622 D34 -2.75657 0.00112 0.00000 -0.00908 -0.00886 -2.76543 D35 1.92245 0.01024 0.00000 0.01856 0.01856 1.94102 D36 -1.42538 0.00215 0.00000 0.01832 0.01841 -1.40697 D37 -0.03380 -0.00120 0.00000 0.00090 0.00069 -0.03312 D38 -1.96427 0.00471 0.00000 0.04734 0.04727 -1.91701 D39 1.49718 0.02370 0.00000 0.08458 0.08433 1.58152 D40 1.87906 -0.01059 0.00000 -0.06253 -0.06257 1.81649 D41 -0.05140 -0.00467 0.00000 -0.01609 -0.01600 -0.06740 D42 -2.87313 0.01431 0.00000 0.02115 0.02107 -2.85206 D43 -1.49194 -0.01941 0.00000 -0.04542 -0.04553 -1.53747 D44 2.86077 -0.01349 0.00000 0.00102 0.00105 2.86183 D45 0.03904 0.00549 0.00000 0.03826 0.03812 0.07716 D46 -1.73008 0.00317 0.00000 0.05149 0.05158 -1.67850 D47 1.62402 0.01180 0.00000 0.03577 0.03583 1.65985 D48 -0.79556 0.00369 0.00000 -0.00303 -0.00335 -0.79892 Item Value Threshold Converged? Maximum Force 0.052036 0.000450 NO RMS Force 0.010096 0.000300 NO Maximum Displacement 0.199061 0.001800 NO RMS Displacement 0.043671 0.001200 NO Predicted change in Energy=-2.258151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037912 -1.263470 -0.025850 2 6 0 1.918828 -2.032967 1.097855 3 6 0 1.904542 -3.425996 1.090433 4 6 0 2.007950 -4.206223 -0.022526 5 6 0 3.753224 -3.312453 -0.998316 6 6 0 3.705678 -1.943676 -0.931565 7 1 0 2.183115 -0.200436 0.045155 8 1 0 1.629853 -1.582752 -0.962275 9 1 0 1.968896 -1.546085 2.056620 10 1 0 1.931574 -3.920567 2.046334 11 1 0 2.175606 -5.260817 0.105622 12 1 0 1.754781 -3.884060 -1.003581 13 1 0 3.546737 -3.798615 -1.932404 14 1 0 4.164753 -3.929127 -0.227177 15 1 0 3.524851 -1.376157 -1.824777 16 1 0 4.147831 -1.406548 -0.119535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367120 0.000000 3 C 2.437292 1.393122 0.000000 4 C 2.942908 2.446680 1.363131 0.000000 5 C 2.843645 3.065294 2.791664 2.190199 0.000000 6 C 2.016047 2.705429 3.087044 2.971153 1.371228 7 H 1.075252 2.129834 3.402124 4.010186 3.638505 8 H 1.070208 2.128458 2.772474 2.812238 2.738953 9 H 2.102693 1.076472 2.114645 3.376494 3.954303 10 H 3.371264 2.112537 1.076605 2.089884 3.599737 11 H 4.001878 3.386662 2.099976 1.075499 2.739284 12 H 2.811337 2.805261 2.148755 1.063181 2.078590 13 H 3.512615 3.866533 3.460231 2.486292 1.073085 14 H 3.416096 3.224176 2.664168 2.184139 1.069719 15 H 2.336627 3.398895 3.914805 3.682170 2.117648 16 H 2.116839 2.615893 3.251852 3.525150 2.135520 6 7 8 9 10 6 C 0.000000 7 H 2.512183 0.000000 8 H 2.107192 1.797724 0.000000 9 H 3.479043 2.429538 3.038095 0.000000 10 H 3.990416 4.231709 3.822060 2.374798 0.000000 11 H 3.797406 5.060747 3.868644 4.200995 2.371115 12 H 2.752503 3.853881 2.305066 3.857046 3.055253 13 H 2.113703 4.326326 3.086364 4.845182 4.295810 14 H 2.156137 4.231334 3.531510 3.964392 3.186850 15 H 1.073594 2.584419 2.092274 4.185107 4.898781 16 H 1.069298 2.311263 2.661103 3.082674 3.990373 11 12 13 14 15 11 H 0.000000 12 H 1.817384 0.000000 13 H 2.858598 2.020179 0.000000 14 H 2.416786 2.532351 1.818455 0.000000 15 H 4.542850 3.177592 2.424947 3.078873 0.000000 16 H 4.335408 3.556163 3.061012 2.524932 1.815731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250798 -1.446765 0.444459 2 6 0 -0.907709 -1.119178 -0.203279 3 6 0 -1.465382 0.157454 -0.204848 4 6 0 -0.940353 1.244260 0.428654 5 6 0 1.138612 1.162457 -0.255585 6 6 0 1.608371 -0.125757 -0.245741 7 1 0 0.711373 -2.407742 0.301069 8 1 0 0.530252 -0.965164 1.358413 9 1 0 -1.350381 -1.850761 -0.857205 10 1 0 -2.310369 0.321347 -0.851542 11 1 0 -1.348638 2.213759 0.204883 12 1 0 -0.281901 1.189916 1.261625 13 1 0 1.470749 1.846705 0.501383 14 1 0 0.603707 1.591596 -1.076570 15 1 0 2.346716 -0.414382 0.478239 16 1 0 1.522474 -0.760103 -1.102261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4531332 3.9093312 2.3737160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4626112162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981770 -0.008275 0.008141 0.189716 Ang= -21.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577234827 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0008 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 -0.018233231 -0.007251318 -0.013121168 2 6 -0.011128217 -0.000740331 0.012170331 3 6 -0.010871423 0.003263755 0.007081392 4 6 -0.002245781 0.005998111 -0.002783358 5 6 0.008554470 -0.008004461 0.003523149 6 6 0.015321744 0.005718654 0.008815116 7 1 -0.000331282 -0.000965304 0.001892620 8 1 -0.015854210 0.002556111 0.005144755 9 1 0.003802432 -0.000792536 -0.000856734 10 1 0.003127281 0.000948112 -0.000611044 11 1 -0.000495909 0.000418845 -0.004017114 12 1 -0.021106580 -0.002388771 0.002482437 13 1 0.005903770 -0.000398890 -0.000888309 14 1 0.017424475 0.006905419 -0.008039412 15 1 0.006258599 -0.001014328 -0.001279041 16 1 0.019873862 -0.004253069 -0.009513621 ------------------------------------------------------------------- Cartesian Forces: Max 0.021106580 RMS 0.008340646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035488477 RMS 0.006409684 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07817 0.00461 0.00908 0.01163 0.01396 Eigenvalues --- 0.01663 0.02028 0.02224 0.02338 0.02458 Eigenvalues --- 0.02826 0.03219 0.03657 0.03751 0.04574 Eigenvalues --- 0.05377 0.05657 0.06412 0.06807 0.07353 Eigenvalues --- 0.08098 0.08484 0.11641 0.14636 0.15229 Eigenvalues --- 0.17443 0.18905 0.19832 0.26529 0.29702 Eigenvalues --- 0.32414 0.33628 0.33926 0.35192 0.35965 Eigenvalues --- 0.36029 0.36325 0.37068 0.37154 0.57082 Eigenvalues --- 0.58719 0.644001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.49900 0.43634 0.21146 -0.21086 -0.20087 D42 A5 D22 D25 D47 1 -0.19325 -0.18999 0.18439 0.17438 -0.17189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02874 -0.10272 0.00077 -0.07817 2 R2 -0.44854 0.49900 0.00002 0.00461 3 R3 0.00530 0.00105 0.00811 0.00908 4 R4 0.00608 -0.02984 -0.00031 0.01163 5 R5 -0.03686 0.08493 -0.00139 0.01396 6 R6 0.00236 0.00047 0.00300 0.01663 7 R7 0.02259 -0.10148 0.00163 0.02028 8 R8 0.00233 0.00036 -0.00115 0.02224 9 R9 -0.27829 0.43634 0.00397 0.02338 10 R10 0.00526 0.00262 0.00527 0.02458 11 R11 -0.00862 0.00491 -0.00282 0.02826 12 R12 0.06633 -0.14037 -0.00532 0.03219 13 R13 -0.00410 -0.00259 0.00025 0.03657 14 R14 0.00420 -0.01054 -0.00509 0.03751 15 R15 0.00352 -0.00343 -0.01001 0.04574 16 R16 0.00427 -0.01996 0.00357 0.05377 17 R17 -0.04525 0.06169 0.00935 0.05657 18 A1 0.02629 -0.00949 0.00609 0.06412 19 A2 0.03397 0.02525 0.01424 0.06807 20 A3 -0.01093 0.04904 0.00774 0.07353 21 A4 -0.01863 -0.00935 0.03109 0.08098 22 A5 0.08287 -0.18999 0.01240 0.08484 23 A6 -0.06335 0.00478 -0.01424 0.11641 24 A7 0.04834 0.03427 -0.00199 0.14636 25 A8 -0.03083 -0.00890 -0.00172 0.15229 26 A9 -0.01836 -0.02390 -0.02129 0.17443 27 A10 0.03974 0.03197 0.00216 0.18905 28 A11 -0.01757 -0.02396 0.02649 0.19832 29 A12 -0.02184 -0.00669 0.00250 0.26529 30 A13 -0.01498 -0.00003 -0.01751 0.29702 31 A14 -0.06278 0.01199 -0.00075 0.32414 32 A15 -0.03063 0.00949 0.00319 0.33628 33 A16 0.03613 0.02082 0.00065 0.33926 34 A17 0.10967 -0.14982 -0.01534 0.35192 35 A18 0.07048 0.00419 -0.00046 0.35965 36 A19 0.03537 -0.01367 -0.00403 0.36029 37 A20 0.02887 -0.03636 0.00837 0.36325 38 A21 0.05966 -0.11526 -0.00172 0.37068 39 A22 -0.02878 0.03813 -0.00450 0.37154 40 A23 0.00586 0.01530 0.01019 0.57082 41 A24 -0.00214 -0.02134 0.00010 0.58719 42 A25 0.06796 -0.01184 0.00597 0.64400 43 A26 0.01668 -0.04423 0.000001000.00000 44 A27 0.02485 -0.15949 0.000001000.00000 45 A28 -0.03976 0.04142 0.000001000.00000 46 A29 0.01105 0.05755 0.000001000.00000 47 A30 -0.00911 -0.02916 0.000001000.00000 48 A31 -0.09756 0.16885 0.000001000.00000 49 A32 0.00667 0.01730 0.000001000.00000 50 D1 0.12486 0.00992 0.000001000.00000 51 D2 0.11590 0.01990 0.000001000.00000 52 D3 0.10761 0.01466 0.000001000.00000 53 D4 0.09866 0.02465 0.000001000.00000 54 D5 0.23662 -0.21086 0.000001000.00000 55 D6 0.22766 -0.20087 0.000001000.00000 56 D7 -0.11599 -0.04913 0.000001000.00000 57 D8 -0.12837 -0.03015 0.000001000.00000 58 D9 -0.14082 -0.04937 0.000001000.00000 59 D10 -0.07241 -0.02981 0.000001000.00000 60 D11 -0.08479 -0.01084 0.000001000.00000 61 D12 -0.09724 -0.03006 0.000001000.00000 62 D13 -0.11930 -0.06330 0.000001000.00000 63 D14 -0.13168 -0.04433 0.000001000.00000 64 D15 -0.14413 -0.06355 0.000001000.00000 65 D16 -0.02191 0.01042 0.000001000.00000 66 D17 -0.02096 0.02157 0.000001000.00000 67 D18 -0.01200 -0.00057 0.000001000.00000 68 D19 -0.01105 0.01058 0.000001000.00000 69 D20 -0.11160 0.00320 0.000001000.00000 70 D21 -0.11011 0.03551 0.000001000.00000 71 D22 -0.23458 0.18439 0.000001000.00000 72 D23 -0.11287 -0.00680 0.000001000.00000 73 D24 -0.11138 0.02550 0.000001000.00000 74 D25 -0.23585 0.17438 0.000001000.00000 75 D26 0.08300 0.01160 0.000001000.00000 76 D27 0.09011 -0.00893 0.000001000.00000 77 D28 0.10422 -0.00470 0.000001000.00000 78 D29 0.14706 -0.01250 0.000001000.00000 79 D30 0.15418 -0.03303 0.000001000.00000 80 D31 0.16828 -0.02880 0.000001000.00000 81 D32 0.05455 0.02239 0.000001000.00000 82 D33 0.06167 0.00186 0.000001000.00000 83 D34 0.07577 0.00608 0.000001000.00000 84 D35 0.03474 -0.09712 0.000001000.00000 85 D36 -0.10178 0.04985 0.000001000.00000 86 D37 0.01295 0.02340 0.000001000.00000 87 D38 -0.03375 0.06404 0.000001000.00000 88 D39 0.09222 -0.15876 0.000001000.00000 89 D40 0.05811 -0.01109 0.000001000.00000 90 D41 0.01142 0.02955 0.000001000.00000 91 D42 0.13738 -0.19325 0.000001000.00000 92 D43 -0.08618 0.17082 0.000001000.00000 93 D44 -0.13287 0.21146 0.000001000.00000 94 D45 -0.00690 -0.01134 0.000001000.00000 95 D46 -0.05916 0.00039 0.000001000.00000 96 D47 0.07324 -0.17189 0.000001000.00000 97 D48 0.11159 -0.07127 0.000001000.00000 RFO step: Lambda0=7.496166995D-06 Lambda=-2.85885997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.04777454 RMS(Int)= 0.00106183 Iteration 2 RMS(Cart)= 0.00113316 RMS(Int)= 0.00041112 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00041112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58348 0.00510 0.00000 -0.00300 -0.00292 2.58056 R2 3.80978 0.03549 0.00000 0.14573 0.14580 3.95558 R3 2.03193 -0.00087 0.00000 -0.00036 -0.00036 2.03157 R4 2.02240 0.00078 0.00000 0.00501 0.00501 2.02741 R5 2.63262 -0.00821 0.00000 0.01323 0.01292 2.64554 R6 2.03424 -0.00094 0.00000 -0.00216 -0.00216 2.03208 R7 2.57594 0.00464 0.00000 -0.00633 -0.00673 2.56922 R8 2.03449 -0.00090 0.00000 -0.00179 -0.00179 2.03270 R9 4.13888 0.01783 0.00000 0.10993 0.10992 4.24880 R10 2.03240 -0.00097 0.00000 -0.00166 -0.00166 2.03074 R11 2.00912 0.00100 0.00000 0.00222 0.00237 2.01149 R12 2.59124 0.00152 0.00000 -0.00848 -0.00817 2.58307 R13 2.02784 -0.00173 0.00000 0.00082 0.00070 2.02853 R14 2.02148 -0.00307 0.00000 -0.00127 -0.00127 2.02021 R15 2.02880 -0.00053 0.00000 0.00193 0.00193 2.03073 R16 2.02068 -0.00114 0.00000 0.00470 0.00470 2.02538 R17 3.81758 0.01218 0.00000 0.14300 0.14313 3.96071 A1 1.82494 0.00525 0.00000 0.00519 0.00458 1.82952 A2 2.11058 -0.00351 0.00000 -0.01275 -0.01321 2.09737 A3 2.11539 -0.00123 0.00000 -0.00958 -0.01029 2.10509 A4 1.82504 -0.00482 0.00000 -0.03233 -0.03210 1.79294 A5 1.39151 0.01142 0.00000 0.06382 0.06399 1.45550 A6 1.98692 0.00039 0.00000 0.01054 0.01113 1.99804 A7 2.16438 -0.00450 0.00000 -0.02142 -0.02196 2.14243 A8 2.06399 0.00228 0.00000 0.00980 0.00983 2.07382 A9 2.04596 0.00194 0.00000 0.00765 0.00765 2.05361 A10 2.18452 -0.00241 0.00000 -0.02097 -0.02196 2.16256 A11 2.04245 0.00087 0.00000 0.00715 0.00746 2.04991 A12 2.04889 0.00131 0.00000 0.01082 0.01114 2.06003 A13 1.76261 0.00593 0.00000 0.01210 0.01191 1.77452 A14 2.06666 -0.00075 0.00000 0.00969 0.00972 2.07639 A15 2.16748 0.00304 0.00000 -0.00517 -0.00641 2.16107 A16 1.90605 -0.00529 0.00000 -0.02644 -0.02612 1.87993 A17 1.21854 0.00370 0.00000 0.05182 0.05212 1.27066 A18 2.03107 -0.00319 0.00000 -0.01314 -0.01299 2.01809 A19 1.93695 0.00005 0.00000 -0.00912 -0.00863 1.92833 A20 1.62042 -0.00505 0.00000 -0.03596 -0.03643 1.58399 A21 1.31826 0.01015 0.00000 0.08395 0.08459 1.40285 A22 2.08053 -0.00025 0.00000 0.00879 0.00828 2.08881 A23 2.15760 -0.00185 0.00000 -0.02474 -0.02566 2.13193 A24 2.02679 0.00111 0.00000 0.00821 0.00881 2.03560 A25 1.96855 -0.01062 0.00000 -0.03734 -0.03744 1.93111 A26 1.62691 0.00346 0.00000 -0.01814 -0.01847 1.60844 A27 1.40141 0.01802 0.00000 0.09203 0.09193 1.49334 A28 2.08634 -0.00117 0.00000 -0.00386 -0.00502 2.08132 A29 2.12240 -0.00298 0.00000 -0.00342 -0.00264 2.11976 A30 2.02186 0.00086 0.00000 -0.00376 -0.00401 2.01785 A31 1.79861 -0.00341 0.00000 -0.06032 -0.06000 1.73861 A32 1.35884 0.00683 0.00000 0.03946 0.03951 1.39835 D1 -0.94198 -0.00572 0.00000 -0.04915 -0.04867 -0.99066 D2 2.05284 -0.00779 0.00000 -0.08106 -0.08081 1.97203 D3 -2.98916 -0.00153 0.00000 -0.00328 -0.00295 -2.99211 D4 0.00566 -0.00360 0.00000 -0.03518 -0.03509 -0.02942 D5 0.57070 0.01070 0.00000 0.02775 0.02776 0.59846 D6 -2.71766 0.00863 0.00000 -0.00416 -0.00437 -2.72204 D7 0.80853 0.00514 0.00000 0.05362 0.05372 0.86224 D8 2.97274 0.00196 0.00000 0.02623 0.02684 2.99959 D9 -1.29145 0.00191 0.00000 0.02353 0.02424 -1.26721 D10 3.04316 0.00130 0.00000 0.02434 0.02435 3.06751 D11 -1.07580 -0.00188 0.00000 -0.00306 -0.00252 -1.07833 D12 0.94319 -0.00194 0.00000 -0.00575 -0.00513 0.93806 D13 -1.28229 0.00450 0.00000 0.05137 0.05056 -1.23174 D14 0.88192 0.00132 0.00000 0.02398 0.02369 0.90561 D15 2.90092 0.00127 0.00000 0.02128 0.02108 2.92200 D16 0.00187 0.00121 0.00000 0.00252 0.00246 0.00432 D17 3.00984 -0.00078 0.00000 -0.02378 -0.02393 2.98592 D18 -2.99435 0.00323 0.00000 0.03392 0.03404 -2.96032 D19 0.01362 0.00123 0.00000 0.00762 0.00765 0.02128 D20 0.85993 0.00374 0.00000 0.03546 0.03515 0.89508 D21 2.93835 0.00103 0.00000 0.01624 0.01619 2.95454 D22 -0.41354 -0.00458 0.00000 -0.03510 -0.03525 -0.44880 D23 -2.14760 0.00577 0.00000 0.06211 0.06195 -2.08565 D24 -0.06918 0.00307 0.00000 0.04289 0.04299 -0.02619 D25 2.86211 -0.00254 0.00000 -0.00844 -0.00845 2.85366 D26 -0.73169 -0.00243 0.00000 -0.02169 -0.02194 -0.75363 D27 -2.87562 0.00030 0.00000 -0.01112 -0.01160 -2.88722 D28 1.37835 -0.00145 0.00000 -0.02304 -0.02269 1.35566 D29 -2.92234 -0.00234 0.00000 -0.02696 -0.02713 -2.94947 D30 1.21691 0.00039 0.00000 -0.01639 -0.01679 1.20012 D31 -0.81230 -0.00136 0.00000 -0.02831 -0.02789 -0.84019 D32 1.40771 -0.00106 0.00000 -0.03121 -0.03076 1.37695 D33 -0.73622 0.00167 0.00000 -0.02064 -0.02042 -0.75665 D34 -2.76543 -0.00008 0.00000 -0.03256 -0.03152 -2.79695 D35 1.94102 0.00636 0.00000 0.04210 0.04197 1.98299 D36 -1.40697 0.00110 0.00000 -0.00580 -0.00544 -1.41242 D37 -0.03312 -0.00050 0.00000 -0.01661 -0.01605 -0.04917 D38 -1.91701 0.00347 0.00000 0.03685 0.03702 -1.87999 D39 1.58152 0.01408 0.00000 0.07380 0.07404 1.65556 D40 1.81649 -0.00704 0.00000 -0.06384 -0.06367 1.75282 D41 -0.06740 -0.00307 0.00000 -0.01038 -0.01060 -0.07800 D42 -2.85206 0.00754 0.00000 0.02657 0.02642 -2.82565 D43 -1.53747 -0.01257 0.00000 -0.10714 -0.10655 -1.64402 D44 2.86183 -0.00860 0.00000 -0.05367 -0.05348 2.80835 D45 0.07716 0.00200 0.00000 -0.01672 -0.01646 0.06071 D46 -1.67850 0.00161 0.00000 0.03013 0.02971 -1.64879 D47 1.65985 0.00708 0.00000 0.07424 0.07443 1.73427 D48 -0.79892 0.00141 0.00000 -0.01051 -0.01096 -0.80987 Item Value Threshold Converged? Maximum Force 0.035488 0.000450 NO RMS Force 0.006410 0.000300 NO Maximum Displacement 0.218040 0.001800 NO RMS Displacement 0.048010 0.001200 NO Predicted change in Energy=-1.569490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992779 -1.289015 -0.029630 2 6 0 1.887428 -2.030854 1.112020 3 6 0 1.876907 -3.430768 1.107327 4 6 0 1.974121 -4.186149 -0.018899 5 6 0 3.796122 -3.307262 -1.000235 6 6 0 3.765231 -1.942449 -0.931252 7 1 0 2.134951 -0.224992 0.028615 8 1 0 1.547772 -1.628622 -0.944867 9 1 0 1.976726 -1.535444 2.062246 10 1 0 1.938674 -3.930304 2.057952 11 1 0 2.132681 -5.244719 0.076489 12 1 0 1.679906 -3.849902 -0.985025 13 1 0 3.553354 -3.798440 -1.923332 14 1 0 4.268000 -3.904294 -0.249406 15 1 0 3.568266 -1.375941 -1.822922 16 1 0 4.263213 -1.410796 -0.145068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365573 0.000000 3 C 2.427593 1.399962 0.000000 4 C 2.897214 2.435526 1.359572 0.000000 5 C 2.875316 3.119928 2.853149 2.248366 0.000000 6 C 2.093200 2.776494 3.152248 3.012416 1.366903 7 H 1.075059 2.120418 3.392228 3.964705 3.649439 8 H 1.072857 2.123192 2.750921 2.753205 2.806417 9 H 2.106402 1.075330 2.124638 3.370075 3.978483 10 H 3.367096 2.122575 1.075657 2.092850 3.631915 11 H 3.959599 3.385469 2.102014 1.074621 2.771302 12 H 2.751148 2.783810 2.142994 1.064436 2.184734 13 H 3.509803 3.887548 3.482894 2.504229 1.073453 14 H 3.473416 3.321201 2.789673 2.322597 1.069047 15 H 2.388643 3.444998 3.958456 3.700415 2.111571 16 H 2.276626 2.758459 3.367972 3.599784 2.132151 6 7 8 9 10 6 C 0.000000 7 H 2.555155 0.000000 8 H 2.239597 1.806274 0.000000 9 H 3.510760 2.424454 3.038982 0.000000 10 H 4.027806 4.229193 3.803613 2.395166 0.000000 11 H 3.819129 5.019956 3.802821 4.210257 2.385690 12 H 2.826632 3.791373 2.225570 3.838057 3.055018 13 H 2.115140 4.311786 3.112533 4.846828 4.298279 14 H 2.136943 4.261978 3.614137 4.025558 3.278771 15 H 1.074617 2.609074 2.217481 4.201544 4.923569 16 H 1.071787 2.442498 2.839145 3.180533 4.074887 11 12 13 14 15 11 H 0.000000 12 H 1.810340 0.000000 13 H 2.847687 2.095919 0.000000 14 H 2.542151 2.691157 1.823172 0.000000 15 H 4.542699 3.223114 2.424625 3.059110 0.000000 16 H 4.391722 3.650787 3.060551 2.495685 1.816414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002647 -1.452013 0.469545 2 6 0 -1.074538 -0.987697 -0.229649 3 6 0 -1.448205 0.361454 -0.237261 4 6 0 -0.783179 1.336412 0.437745 5 6 0 1.333469 0.996074 -0.239840 6 6 0 1.625148 -0.339336 -0.245248 7 1 0 0.335076 -2.466046 0.339247 8 1 0 0.274544 -1.012364 1.409653 9 1 0 -1.561658 -1.644602 -0.927878 10 1 0 -2.216606 0.659278 -0.928563 11 1 0 -1.027763 2.364400 0.242218 12 1 0 -0.198216 1.160101 1.309385 13 1 0 1.702512 1.617527 0.553825 14 1 0 0.948402 1.497767 -1.101750 15 1 0 2.281306 -0.736544 0.507404 16 1 0 1.530352 -0.928888 -1.135287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4670871 3.7159727 2.3342964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5963004050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997438 -0.002964 0.010951 0.070632 Ang= -8.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724197. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593634514 A.U. after 14 cycles NFock= 14 Conv=0.32D-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 -0.015534863 -0.002137859 -0.004360595 2 6 -0.005049612 -0.000006818 0.004653475 3 6 -0.006222935 0.002413624 0.003195131 4 6 -0.002416230 0.001793541 -0.000553748 5 6 0.007555028 -0.002504414 0.002531103 6 6 0.009988157 0.000918981 0.002868257 7 1 -0.000884250 -0.000444884 0.000396984 8 1 -0.004649160 0.001397368 0.003136986 9 1 0.003197675 -0.000489075 -0.000528029 10 1 0.002560295 0.000600398 -0.000371339 11 1 -0.000474813 -0.000128337 -0.002528999 12 1 -0.012858740 0.000026261 0.001866050 13 1 0.004683771 -0.000554172 0.000000854 14 1 0.009185883 0.002683982 -0.005119138 15 1 0.002533243 0.000039383 0.000372161 16 1 0.008386553 -0.003607978 -0.005559154 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534863 RMS 0.004662441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020691904 RMS 0.003380550 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08031 0.00440 0.00986 0.01174 0.01384 Eigenvalues --- 0.01689 0.01896 0.02183 0.02367 0.02494 Eigenvalues --- 0.02846 0.03135 0.03547 0.03793 0.04665 Eigenvalues --- 0.05278 0.05660 0.06324 0.06590 0.07346 Eigenvalues --- 0.07482 0.08413 0.11404 0.14570 0.15128 Eigenvalues --- 0.17162 0.18748 0.19357 0.26265 0.29490 Eigenvalues --- 0.32396 0.33571 0.33922 0.34912 0.35962 Eigenvalues --- 0.36008 0.36286 0.37067 0.37140 0.56937 Eigenvalues --- 0.58660 0.643681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D44 1 0.52830 0.45152 -0.20965 -0.20620 0.19852 D42 A5 D22 D25 D47 1 -0.18629 -0.18596 0.17687 0.17242 -0.15433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02999 -0.10458 0.00614 -0.08031 2 R2 -0.46630 0.52830 -0.00171 0.00440 3 R3 0.00516 0.00088 -0.00710 0.00986 4 R4 0.00542 -0.03095 0.00095 0.01174 5 R5 -0.03494 0.08402 -0.00178 0.01384 6 R6 0.00244 0.00022 0.00256 0.01689 7 R7 0.02419 -0.10341 0.00523 0.01896 8 R8 0.00239 0.00007 -0.00214 0.02183 9 R9 -0.29077 0.45152 -0.00030 0.02367 10 R10 0.00523 0.00259 0.00358 0.02494 11 R11 -0.00715 0.00384 -0.00030 0.02846 12 R12 0.06318 -0.13981 -0.00578 0.03135 13 R13 -0.00631 -0.00133 0.00365 0.03547 14 R14 0.00410 -0.00985 0.00059 0.03793 15 R15 0.00318 -0.00390 -0.00483 0.04665 16 R16 0.00365 -0.02166 0.00578 0.05278 17 R17 -0.05991 0.09082 0.00597 0.05660 18 A1 0.02639 -0.01599 0.00843 0.06324 19 A2 0.03936 0.02349 0.01122 0.06590 20 A3 -0.01525 0.05818 0.00096 0.07346 21 A4 -0.01902 -0.00836 0.01492 0.07482 22 A5 0.07826 -0.18596 0.00368 0.08413 23 A6 -0.06551 0.00555 -0.00580 0.11404 24 A7 0.05330 0.03238 -0.00124 0.14570 25 A8 -0.03330 -0.00829 -0.00070 0.15128 26 A9 -0.02041 -0.02319 -0.00981 0.17162 27 A10 0.04474 0.02857 -0.00148 0.18748 28 A11 -0.02035 -0.02247 0.01031 0.19357 29 A12 -0.02350 -0.00521 0.00069 0.26265 30 A13 -0.01736 0.00059 -0.00720 0.29490 31 A14 -0.06544 0.01587 -0.00047 0.32396 32 A15 -0.03546 0.01161 0.00219 0.33571 33 A16 0.04011 0.01379 -0.00031 0.33922 34 A17 0.10436 -0.13815 -0.00725 0.34912 35 A18 0.07372 0.00240 -0.00040 0.35962 36 A19 0.03473 -0.01623 -0.00172 0.36008 37 A20 0.03111 -0.04014 0.00232 0.36286 38 A21 0.05139 -0.10077 -0.00041 0.37067 39 A22 -0.02777 0.03767 -0.00166 0.37140 40 A23 0.00413 0.01883 0.00447 0.56937 41 A24 -0.00528 -0.01942 0.00088 0.58660 42 A25 0.07094 -0.00918 0.00240 0.64368 43 A26 0.01760 -0.05321 0.000001000.00000 44 A27 0.01541 -0.14550 0.000001000.00000 45 A28 -0.03631 0.04166 0.000001000.00000 46 A29 0.00630 0.05682 0.000001000.00000 47 A30 -0.01025 -0.02364 0.000001000.00000 48 A31 -0.09061 0.15039 0.000001000.00000 49 A32 0.00114 0.02509 0.000001000.00000 50 D1 0.12213 0.00593 0.000001000.00000 51 D2 0.11699 0.00938 0.000001000.00000 52 D3 0.10450 0.01573 0.000001000.00000 53 D4 0.09935 0.01918 0.000001000.00000 54 D5 0.22713 -0.20965 0.000001000.00000 55 D6 0.22199 -0.20620 0.000001000.00000 56 D7 -0.11877 -0.04007 0.000001000.00000 57 D8 -0.13047 -0.02165 0.000001000.00000 58 D9 -0.14187 -0.04243 0.000001000.00000 59 D10 -0.07084 -0.02507 0.000001000.00000 60 D11 -0.08254 -0.00665 0.000001000.00000 61 D12 -0.09394 -0.02742 0.000001000.00000 62 D13 -0.12217 -0.05557 0.000001000.00000 63 D14 -0.13387 -0.03714 0.000001000.00000 64 D15 -0.14528 -0.05792 0.000001000.00000 65 D16 -0.02234 0.01149 0.000001000.00000 66 D17 -0.01822 0.01735 0.000001000.00000 67 D18 -0.01588 0.00672 0.000001000.00000 68 D19 -0.01176 0.01258 0.000001000.00000 69 D20 -0.11028 0.01144 0.000001000.00000 70 D21 -0.10713 0.03763 0.000001000.00000 71 D22 -0.22290 0.17687 0.000001000.00000 72 D23 -0.11473 0.00699 0.000001000.00000 73 D24 -0.11159 0.03317 0.000001000.00000 74 D25 -0.22735 0.17242 0.000001000.00000 75 D26 0.08181 0.00879 0.000001000.00000 76 D27 0.08953 -0.01038 0.000001000.00000 77 D28 0.10427 -0.00517 0.000001000.00000 78 D29 0.14745 -0.01657 0.000001000.00000 79 D30 0.15518 -0.03574 0.000001000.00000 80 D31 0.16991 -0.03053 0.000001000.00000 81 D32 0.05395 0.01393 0.000001000.00000 82 D33 0.06167 -0.00524 0.000001000.00000 83 D34 0.07641 -0.00003 0.000001000.00000 84 D35 0.03051 -0.09007 0.000001000.00000 85 D36 -0.10017 0.04674 0.000001000.00000 86 D37 0.01320 0.01901 0.000001000.00000 87 D38 -0.03775 0.07019 0.000001000.00000 88 D39 0.08292 -0.14421 0.000001000.00000 89 D40 0.06148 -0.02308 0.000001000.00000 90 D41 0.01052 0.02811 0.000001000.00000 91 D42 0.13119 -0.18629 0.000001000.00000 92 D43 -0.07446 0.14734 0.000001000.00000 93 D44 -0.12541 0.19852 0.000001000.00000 94 D45 -0.00474 -0.01588 0.000001000.00000 95 D46 -0.06095 0.01182 0.000001000.00000 96 D47 0.06605 -0.15433 0.000001000.00000 97 D48 0.10744 -0.07118 0.000001000.00000 RFO step: Lambda0=4.669363546D-04 Lambda=-1.33653545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.04531065 RMS(Int)= 0.00139574 Iteration 2 RMS(Cart)= 0.00128267 RMS(Int)= 0.00068215 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00068215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58056 0.00120 0.00000 0.00076 0.00083 2.58139 R2 3.95558 0.02069 0.00000 0.12139 0.12096 4.07654 R3 2.03157 -0.00054 0.00000 -0.00003 -0.00003 2.03154 R4 2.02741 -0.00119 0.00000 -0.00284 -0.00284 2.02457 R5 2.64554 -0.00405 0.00000 -0.00034 -0.00041 2.64513 R6 2.03208 -0.00043 0.00000 -0.00126 -0.00126 2.03082 R7 2.56922 0.00249 0.00000 0.00573 0.00559 2.57481 R8 2.03270 -0.00046 0.00000 -0.00151 -0.00151 2.03119 R9 4.24880 0.01007 0.00000 0.00937 0.00859 4.25738 R10 2.03074 -0.00017 0.00000 -0.00072 -0.00072 2.03002 R11 2.01149 0.00084 0.00000 0.00793 0.00880 2.02029 R12 2.58307 -0.00023 0.00000 0.00339 0.00346 2.58653 R13 2.02853 -0.00147 0.00000 -0.00696 -0.00748 2.02106 R14 2.02021 -0.00104 0.00000 0.00430 0.00430 2.02451 R15 2.03073 -0.00075 0.00000 -0.00195 -0.00195 2.02878 R16 2.02538 -0.00197 0.00000 -0.00731 -0.00731 2.01808 R17 3.96071 0.00831 0.00000 0.16983 0.17093 4.13164 A1 1.82952 0.00083 0.00000 -0.03292 -0.03277 1.79675 A2 2.09737 -0.00144 0.00000 -0.01086 -0.01116 2.08622 A3 2.10509 -0.00014 0.00000 0.02566 0.02594 2.13104 A4 1.79294 -0.00136 0.00000 0.00365 0.00367 1.79661 A5 1.45550 0.00473 0.00000 0.02338 0.02310 1.47860 A6 1.99804 -0.00005 0.00000 -0.00954 -0.00963 1.98842 A7 2.14243 -0.00162 0.00000 -0.01367 -0.01431 2.12812 A8 2.07382 0.00072 0.00000 0.00333 0.00367 2.07749 A9 2.05361 0.00071 0.00000 0.00629 0.00629 2.05990 A10 2.16256 -0.00081 0.00000 -0.01895 -0.01979 2.14277 A11 2.04991 0.00030 0.00000 0.00886 0.00930 2.05921 A12 2.06003 0.00036 0.00000 0.00724 0.00740 2.06743 A13 1.77452 0.00225 0.00000 0.01292 0.01290 1.78742 A14 2.07639 0.00042 0.00000 0.01200 0.01167 2.08805 A15 2.16107 0.00065 0.00000 -0.01907 -0.02193 2.13914 A16 1.87993 -0.00301 0.00000 -0.04613 -0.04596 1.83397 A17 1.27066 0.00245 0.00000 0.09221 0.09341 1.36408 A18 2.01809 -0.00156 0.00000 -0.00906 -0.00822 2.00987 A19 1.92833 -0.00075 0.00000 -0.02995 -0.03053 1.89780 A20 1.58399 -0.00260 0.00000 -0.01105 -0.01207 1.57192 A21 1.40285 0.00566 0.00000 0.09488 0.09586 1.49871 A22 2.08881 -0.00007 0.00000 -0.00595 -0.00614 2.08267 A23 2.13193 -0.00065 0.00000 0.00244 0.00206 2.13400 A24 2.03560 0.00019 0.00000 -0.00960 -0.01055 2.02505 A25 1.93111 -0.00383 0.00000 0.00063 0.00024 1.93135 A26 1.60844 0.00027 0.00000 -0.02774 -0.02741 1.58103 A27 1.49334 0.00845 0.00000 0.08468 0.08555 1.57889 A28 2.08132 -0.00009 0.00000 0.00321 0.00278 2.08410 A29 2.11976 -0.00184 0.00000 -0.03047 -0.03178 2.08798 A30 2.01785 0.00024 0.00000 0.00627 0.00621 2.02405 A31 1.73861 -0.00259 0.00000 -0.10447 -0.10323 1.63537 A32 1.39835 0.00372 0.00000 0.02387 0.02345 1.42180 D1 -0.99066 -0.00260 0.00000 -0.02448 -0.02343 -1.01408 D2 1.97203 -0.00376 0.00000 -0.05066 -0.04948 1.92255 D3 -2.99211 -0.00067 0.00000 0.00197 0.00197 -2.99014 D4 -0.02942 -0.00183 0.00000 -0.02421 -0.02408 -0.05350 D5 0.59846 0.00351 0.00000 -0.00914 -0.00906 0.58940 D6 -2.72204 0.00235 0.00000 -0.03531 -0.03511 -2.75715 D7 0.86224 0.00252 0.00000 0.05451 0.05460 0.91684 D8 2.99959 0.00145 0.00000 0.04518 0.04511 3.04470 D9 -1.26721 0.00171 0.00000 0.05376 0.05291 -1.21430 D10 3.06751 0.00060 0.00000 0.02830 0.02875 3.09626 D11 -1.07833 -0.00047 0.00000 0.01898 0.01926 -1.05907 D12 0.93806 -0.00021 0.00000 0.02755 0.02705 0.96512 D13 -1.23174 0.00152 0.00000 0.02300 0.02351 -1.20823 D14 0.90561 0.00045 0.00000 0.01367 0.01402 0.91963 D15 2.92200 0.00071 0.00000 0.02225 0.02182 2.94382 D16 0.00432 0.00077 0.00000 -0.00560 -0.00458 -0.00025 D17 2.98592 -0.00035 0.00000 -0.02586 -0.02509 2.96083 D18 -2.96032 0.00191 0.00000 0.02055 0.02145 -2.93887 D19 0.02128 0.00079 0.00000 0.00028 0.00093 0.02221 D20 0.89508 0.00270 0.00000 0.05975 0.05992 0.95500 D21 2.95454 0.00079 0.00000 0.01751 0.01760 2.97214 D22 -0.44880 -0.00173 0.00000 -0.05855 -0.05797 -0.50676 D23 -2.08565 0.00384 0.00000 0.08000 0.08038 -2.00527 D24 -0.02619 0.00192 0.00000 0.03777 0.03806 0.01187 D25 2.85366 -0.00059 0.00000 -0.03830 -0.03751 2.81615 D26 -0.75363 -0.00125 0.00000 -0.02069 -0.02100 -0.77463 D27 -2.88722 0.00019 0.00000 -0.00166 -0.00224 -2.88947 D28 1.35566 -0.00008 0.00000 0.01283 0.01183 1.36749 D29 -2.94947 -0.00150 0.00000 -0.01919 -0.01921 -2.96868 D30 1.20012 -0.00006 0.00000 -0.00017 -0.00045 1.19967 D31 -0.84019 -0.00032 0.00000 0.01433 0.01363 -0.82656 D32 1.37695 -0.00098 0.00000 -0.03912 -0.03750 1.33946 D33 -0.75665 0.00046 0.00000 -0.02010 -0.01874 -0.77538 D34 -2.79695 0.00020 0.00000 -0.00560 -0.00466 -2.80161 D35 1.98299 0.00278 0.00000 0.06550 0.06503 2.04802 D36 -1.41242 0.00060 0.00000 -0.00530 -0.00457 -1.41699 D37 -0.04917 -0.00015 0.00000 -0.02487 -0.02420 -0.07337 D38 -1.87999 0.00217 0.00000 0.00811 0.00877 -1.87121 D39 1.65556 0.00709 0.00000 0.06817 0.06822 1.72378 D40 1.75282 -0.00397 0.00000 -0.06207 -0.06227 1.69055 D41 -0.07800 -0.00165 0.00000 -0.02910 -0.02929 -0.10730 D42 -2.82565 0.00326 0.00000 0.03096 0.03016 -2.79549 D43 -1.64402 -0.00645 0.00000 -0.12470 -0.12469 -1.76871 D44 2.80835 -0.00413 0.00000 -0.09173 -0.09172 2.71663 D45 0.06071 0.00079 0.00000 -0.03167 -0.03227 0.02844 D46 -1.64879 0.00181 0.00000 0.04642 0.04558 -1.60321 D47 1.73427 0.00427 0.00000 0.10397 0.10242 1.83670 D48 -0.80987 0.00054 0.00000 0.01319 0.01277 -0.79710 Item Value Threshold Converged? Maximum Force 0.020692 0.000450 NO RMS Force 0.003381 0.000300 NO Maximum Displacement 0.183307 0.001800 NO RMS Displacement 0.045479 0.001200 NO Predicted change in Energy=-7.390367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932874 -1.296199 -0.038026 2 6 0 1.859328 -2.020278 1.117955 3 6 0 1.876153 -3.419921 1.117178 4 6 0 1.965993 -4.155789 -0.026027 5 6 0 3.825176 -3.326345 -0.990942 6 6 0 3.792190 -1.960588 -0.906986 7 1 0 2.058037 -0.229630 0.011844 8 1 0 1.496347 -1.640125 -0.953974 9 1 0 1.978093 -1.514420 2.058648 10 1 0 1.986192 -3.923508 2.060370 11 1 0 2.132165 -5.215292 0.035897 12 1 0 1.589926 -3.808845 -0.964727 13 1 0 3.560422 -3.801109 -1.911989 14 1 0 4.365002 -3.929660 -0.289280 15 1 0 3.598460 -1.382599 -1.790715 16 1 0 4.339774 -1.465642 -0.135213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366013 0.000000 3 C 2.418246 1.399745 0.000000 4 C 2.859808 2.424970 1.362531 0.000000 5 C 2.934340 3.165093 2.872563 2.252910 0.000000 6 C 2.157211 2.799982 3.146124 2.988310 1.368733 7 H 1.075045 2.114093 3.381244 3.927421 3.703782 8 H 1.071355 2.137559 2.757100 2.722172 2.875439 9 H 2.108485 1.074664 2.127837 3.364944 3.999349 10 H 3.362866 2.127564 1.074858 2.099385 3.612337 11 H 3.924853 3.384288 2.111413 1.074241 2.736568 12 H 2.699959 2.758462 2.137175 1.069091 2.286883 13 H 3.526361 3.904566 3.486821 2.494966 1.069496 14 H 3.593535 3.450282 2.903847 2.423980 1.071322 15 H 2.419413 3.448416 3.946247 3.670103 2.114045 16 H 2.414813 2.833842 3.384837 3.589381 2.111706 6 7 8 9 10 6 C 0.000000 7 H 2.616821 0.000000 8 H 2.318578 1.799388 0.000000 9 H 3.504997 2.417951 3.053485 0.000000 10 H 3.989974 4.224495 3.813143 2.409102 0.000000 11 H 3.773302 4.986271 3.763765 4.220392 2.405931 12 H 2.875649 3.739466 2.170765 3.815214 3.053095 13 H 2.109803 4.325940 3.138161 4.847543 4.274672 14 H 2.141709 4.370696 3.730009 4.128376 3.343596 15 H 1.073583 2.636562 2.277134 4.178585 4.887380 16 H 1.067920 2.599168 2.964101 3.223810 4.049820 11 12 13 14 15 11 H 0.000000 12 H 1.809244 0.000000 13 H 2.798944 2.186371 0.000000 14 H 2.596950 2.858648 1.815780 0.000000 15 H 4.491778 3.256246 2.421848 3.054409 0.000000 16 H 4.354617 3.706799 3.036237 2.468959 1.815800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274918 -1.435636 0.488849 2 6 0 -1.231569 -0.807354 -0.256854 3 6 0 -1.364912 0.585980 -0.268049 4 6 0 -0.557977 1.409956 0.457492 5 6 0 1.499892 0.791245 -0.219244 6 6 0 1.558819 -0.575780 -0.253859 7 1 0 -0.113864 -2.491144 0.363607 8 1 0 0.047548 -1.056430 1.437542 9 1 0 -1.773448 -1.372366 -0.993081 10 1 0 -2.019499 1.024130 -0.999391 11 1 0 -0.598360 2.471058 0.294931 12 1 0 -0.105788 1.108094 1.378014 13 1 0 1.930516 1.313341 0.608888 14 1 0 1.304005 1.377644 -1.094170 15 1 0 2.120865 -1.098413 0.496834 16 1 0 1.432020 -1.086387 -1.183189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4500406 3.6388484 2.3299927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7031122476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996654 -0.006767 0.008144 0.081047 Ang= -9.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600868647 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.006808764 0.002846780 0.000383854 2 6 -0.003132609 -0.001377880 -0.000578024 3 6 -0.003477498 -0.000397575 0.000880042 4 6 -0.002517660 0.000966170 -0.000895297 5 6 0.001147265 0.000322066 0.002622534 6 6 0.009579359 -0.003932177 -0.000478102 7 1 -0.000149247 -0.000004052 0.000045785 8 1 -0.001971864 -0.001929383 0.002204775 9 1 0.001811647 -0.000036775 -0.000497055 10 1 0.002233399 0.000525963 -0.000065498 11 1 -0.000816127 -0.000188757 -0.001044752 12 1 -0.005507033 -0.000104328 0.002614192 13 1 0.002634353 -0.002489383 -0.002748706 14 1 0.003219084 0.003282604 -0.002366890 15 1 0.000601258 0.000703745 0.000538421 16 1 0.003154437 0.001812981 -0.000615279 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579359 RMS 0.002605940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009898126 RMS 0.001621569 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07831 0.00468 0.00883 0.01210 0.01418 Eigenvalues --- 0.01706 0.02116 0.02330 0.02401 0.02553 Eigenvalues --- 0.02826 0.03092 0.03728 0.03759 0.04492 Eigenvalues --- 0.05191 0.05504 0.06089 0.06543 0.07281 Eigenvalues --- 0.07325 0.08397 0.11233 0.14517 0.15039 Eigenvalues --- 0.16886 0.18609 0.19178 0.25901 0.29371 Eigenvalues --- 0.32312 0.33555 0.33922 0.34853 0.35960 Eigenvalues --- 0.36006 0.36264 0.37063 0.37139 0.56881 Eigenvalues --- 0.58607 0.643491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 A5 1 0.55029 0.45034 -0.22315 -0.22069 -0.18842 D42 D44 D22 D25 A27 1 -0.18401 0.18345 0.16672 0.16527 -0.13942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02943 -0.10513 0.00549 -0.07831 2 R2 -0.47792 0.55029 -0.00127 0.00468 3 R3 0.00506 0.00117 0.00516 0.00883 4 R4 0.00556 -0.03187 -0.00021 0.01210 5 R5 -0.03353 0.08476 -0.00053 0.01418 6 R6 0.00249 0.00012 0.00062 0.01706 7 R7 0.02487 -0.10487 -0.00066 0.02116 8 R8 0.00245 -0.00014 0.00132 0.02330 9 R9 -0.29356 0.45034 0.00258 0.02401 10 R10 0.00519 0.00242 -0.00144 0.02553 11 R11 -0.00538 0.00273 -0.00090 0.02826 12 R12 0.06105 -0.13872 -0.00335 0.03092 13 R13 -0.00696 -0.00195 0.00129 0.03728 14 R14 0.00362 -0.00789 -0.00074 0.03759 15 R15 0.00325 -0.00420 -0.00465 0.04492 16 R16 0.00417 -0.02500 0.00438 0.05191 17 R17 -0.07511 0.12250 0.00411 0.05504 18 A1 0.02985 -0.02414 0.00402 0.06089 19 A2 0.04379 0.01923 0.00269 0.06543 20 A3 -0.01796 0.06841 0.00067 0.07281 21 A4 -0.02231 -0.00546 0.00434 0.07325 22 A5 0.07615 -0.18842 0.00185 0.08397 23 A6 -0.06535 0.00187 -0.00142 0.11233 24 A7 0.05587 0.03092 -0.00088 0.14517 25 A8 -0.03459 -0.00800 -0.00122 0.15039 26 A9 -0.02119 -0.02286 -0.00482 0.16886 27 A10 0.04994 0.02351 -0.00103 0.18609 28 A11 -0.02343 -0.02012 0.00322 0.19178 29 A12 -0.02495 -0.00284 -0.00304 0.25901 30 A13 -0.01682 0.00305 -0.00359 0.29371 31 A14 -0.06992 0.02086 0.00107 0.32312 32 A15 -0.03991 0.01184 -0.00103 0.33555 33 A16 0.04536 0.00431 0.00041 0.33922 34 A17 0.09586 -0.12267 -0.00141 0.34853 35 A18 0.07571 0.00229 -0.00007 0.35960 36 A19 0.03654 -0.02271 -0.00083 0.36006 37 A20 0.03161 -0.03863 -0.00021 0.36264 38 A21 0.04291 -0.08836 -0.00013 0.37063 39 A22 -0.02665 0.03480 -0.00018 0.37139 40 A23 0.00059 0.02724 0.00023 0.56881 41 A24 -0.00818 -0.01792 0.00073 0.58607 42 A25 0.07258 -0.00376 0.00055 0.64349 43 A26 0.01841 -0.06175 0.000001000.00000 44 A27 0.00899 -0.13942 0.000001000.00000 45 A28 -0.03533 0.04446 0.000001000.00000 46 A29 0.00251 0.05679 0.000001000.00000 47 A30 -0.01252 -0.01560 0.000001000.00000 48 A31 -0.07926 0.12650 0.000001000.00000 49 A32 -0.00360 0.02839 0.000001000.00000 50 D1 0.11755 0.00488 0.000001000.00000 51 D2 0.11532 0.00242 0.000001000.00000 52 D3 0.10252 0.01949 0.000001000.00000 53 D4 0.10029 0.01703 0.000001000.00000 54 D5 0.22391 -0.22069 0.000001000.00000 55 D6 0.22168 -0.22315 0.000001000.00000 56 D7 -0.12290 -0.02751 0.000001000.00000 57 D8 -0.13544 -0.00749 0.000001000.00000 58 D9 -0.14757 -0.02610 0.000001000.00000 59 D10 -0.07069 -0.01907 0.000001000.00000 60 D11 -0.08323 0.00095 0.000001000.00000 61 D12 -0.09536 -0.01766 0.000001000.00000 62 D13 -0.12170 -0.05677 0.000001000.00000 63 D14 -0.13424 -0.03675 0.000001000.00000 64 D15 -0.14636 -0.05536 0.000001000.00000 65 D16 -0.02354 0.00842 0.000001000.00000 66 D17 -0.01639 0.01154 0.000001000.00000 67 D18 -0.01970 0.00927 0.000001000.00000 68 D19 -0.01255 0.01238 0.000001000.00000 69 D20 -0.11408 0.02367 0.000001000.00000 70 D21 -0.10536 0.04212 0.000001000.00000 71 D22 -0.21229 0.16672 0.000001000.00000 72 D23 -0.12146 0.02222 0.000001000.00000 73 D24 -0.11274 0.04067 0.000001000.00000 74 D25 -0.21967 0.16527 0.000001000.00000 75 D26 0.08045 0.00857 0.000001000.00000 76 D27 0.08903 -0.00885 0.000001000.00000 77 D28 0.10122 0.00303 0.000001000.00000 78 D29 0.14698 -0.01861 0.000001000.00000 79 D30 0.15556 -0.03603 0.000001000.00000 80 D31 0.16775 -0.02415 0.000001000.00000 81 D32 0.05374 0.00443 0.000001000.00000 82 D33 0.06231 -0.01299 0.000001000.00000 83 D34 0.07451 -0.00111 0.000001000.00000 84 D35 0.02453 -0.07692 0.000001000.00000 85 D36 -0.10292 0.04577 0.000001000.00000 86 D37 0.01491 0.01132 0.000001000.00000 87 D38 -0.03832 0.06858 0.000001000.00000 88 D39 0.07622 -0.13769 0.000001000.00000 89 D40 0.06512 -0.03500 0.000001000.00000 90 D41 0.01190 0.02226 0.000001000.00000 91 D42 0.12644 -0.18401 0.000001000.00000 92 D43 -0.06402 0.12620 0.000001000.00000 93 D44 -0.11724 0.18345 0.000001000.00000 94 D45 -0.00270 -0.02281 0.000001000.00000 95 D46 -0.06572 0.02589 0.000001000.00000 96 D47 0.05371 -0.13284 0.000001000.00000 97 D48 0.10121 -0.06922 0.000001000.00000 RFO step: Lambda0=3.823437740D-04 Lambda=-4.91137419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.03880121 RMS(Int)= 0.00192256 Iteration 2 RMS(Cart)= 0.00173470 RMS(Int)= 0.00102578 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00102577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58139 -0.00089 0.00000 0.00794 0.00858 2.58997 R2 4.07654 0.00990 0.00000 0.07466 0.07465 4.15118 R3 2.03154 -0.00002 0.00000 -0.00132 -0.00132 2.03022 R4 2.02457 -0.00046 0.00000 0.00020 0.00020 2.02476 R5 2.64513 -0.00155 0.00000 -0.00122 -0.00114 2.64399 R6 2.03082 -0.00025 0.00000 -0.00022 -0.00022 2.03060 R7 2.57481 -0.00002 0.00000 0.00434 0.00377 2.57859 R8 2.03119 -0.00008 0.00000 -0.00058 -0.00058 2.03061 R9 4.25738 0.00513 0.00000 -0.01974 -0.02013 4.23725 R10 2.03002 0.00000 0.00000 -0.00096 -0.00096 2.02906 R11 2.02029 -0.00065 0.00000 0.00257 0.00305 2.02334 R12 2.58653 -0.00038 0.00000 0.00705 0.00702 2.59356 R13 2.02106 0.00240 0.00000 0.00230 0.00235 2.02340 R14 2.02451 -0.00178 0.00000 -0.00625 -0.00625 2.01825 R15 2.02878 -0.00017 0.00000 0.00328 0.00328 2.03206 R16 2.01808 0.00201 0.00000 0.01317 0.01317 2.03125 R17 4.13164 0.00445 0.00000 0.18869 0.18876 4.32040 A1 1.79675 0.00010 0.00000 -0.00512 -0.00516 1.79158 A2 2.08622 0.00036 0.00000 0.00667 0.00634 2.09256 A3 2.13104 -0.00173 0.00000 -0.03898 -0.03924 2.09180 A4 1.79661 -0.00098 0.00000 -0.00102 -0.00076 1.79584 A5 1.47860 0.00223 0.00000 0.04914 0.04949 1.52809 A6 1.98842 0.00079 0.00000 0.01426 0.01374 2.00216 A7 2.12812 0.00012 0.00000 -0.00547 -0.00576 2.12235 A8 2.07749 -0.00047 0.00000 -0.00165 -0.00161 2.07588 A9 2.05990 0.00024 0.00000 0.00277 0.00274 2.06264 A10 2.14277 -0.00030 0.00000 -0.02428 -0.02602 2.11675 A11 2.05921 -0.00012 0.00000 0.00673 0.00720 2.06641 A12 2.06743 0.00029 0.00000 0.01086 0.01124 2.07867 A13 1.78742 0.00006 0.00000 -0.00076 -0.00008 1.78734 A14 2.08805 0.00004 0.00000 0.00891 0.00898 2.09703 A15 2.13914 0.00025 0.00000 -0.03027 -0.03252 2.10662 A16 1.83397 -0.00069 0.00000 -0.02261 -0.02305 1.81093 A17 1.36408 0.00143 0.00000 0.07919 0.08019 1.44426 A18 2.00987 -0.00054 0.00000 0.00276 0.00294 2.01281 A19 1.89780 0.00087 0.00000 0.03317 0.03286 1.93065 A20 1.57192 -0.00189 0.00000 0.00422 0.00279 1.57471 A21 1.49871 0.00231 0.00000 0.09392 0.09751 1.59623 A22 2.08267 0.00068 0.00000 0.03251 0.03116 2.11383 A23 2.13400 -0.00139 0.00000 -0.06635 -0.07105 2.06295 A24 2.02505 0.00030 0.00000 -0.00723 -0.01091 2.01414 A25 1.93135 -0.00271 0.00000 -0.05684 -0.05708 1.87427 A26 1.58103 0.00033 0.00000 -0.02481 -0.02484 1.55619 A27 1.57889 0.00278 0.00000 0.04278 0.04323 1.62213 A28 2.08410 -0.00009 0.00000 0.00033 -0.00159 2.08251 A29 2.08798 0.00082 0.00000 0.03970 0.04059 2.12857 A30 2.02405 -0.00092 0.00000 -0.02426 -0.02414 1.99991 A31 1.63537 -0.00084 0.00000 -0.10242 -0.10143 1.53394 A32 1.42180 0.00128 0.00000 -0.01604 -0.01624 1.40557 D1 -1.01408 -0.00136 0.00000 -0.02698 -0.02669 -1.04078 D2 1.92255 -0.00194 0.00000 -0.05155 -0.05125 1.87130 D3 -2.99014 -0.00039 0.00000 -0.02533 -0.02515 -3.01529 D4 -0.05350 -0.00097 0.00000 -0.04991 -0.04971 -0.10321 D5 0.58940 0.00096 0.00000 0.01930 0.01906 0.60846 D6 -2.75715 0.00038 0.00000 -0.00527 -0.00550 -2.76265 D7 0.91684 0.00064 0.00000 0.04318 0.04270 0.95954 D8 3.04470 0.00002 0.00000 0.01833 0.01921 3.06390 D9 -1.21430 -0.00085 0.00000 -0.00562 -0.00524 -1.21954 D10 3.09626 0.00066 0.00000 0.04793 0.04718 -3.13975 D11 -1.05907 0.00004 0.00000 0.02308 0.02368 -1.03539 D12 0.96512 -0.00083 0.00000 -0.00087 -0.00077 0.96435 D13 -1.20823 0.00194 0.00000 0.07290 0.07221 -1.13602 D14 0.91963 0.00132 0.00000 0.04805 0.04871 0.96834 D15 2.94382 0.00045 0.00000 0.02410 0.02427 2.96808 D16 -0.00025 0.00012 0.00000 -0.01285 -0.01280 -0.01305 D17 2.96083 -0.00069 0.00000 -0.05498 -0.05484 2.90599 D18 -2.93887 0.00078 0.00000 0.01197 0.01206 -2.92681 D19 0.02221 -0.00003 0.00000 -0.03016 -0.02998 -0.00777 D20 0.95500 0.00112 0.00000 0.02877 0.02882 0.98382 D21 2.97214 0.00032 0.00000 0.00429 0.00427 2.97642 D22 -0.50676 -0.00066 0.00000 -0.06091 -0.06056 -0.56733 D23 -2.00527 0.00198 0.00000 0.07151 0.07157 -1.93370 D24 0.01187 0.00118 0.00000 0.04704 0.04703 0.05890 D25 2.81615 0.00020 0.00000 -0.01816 -0.01781 2.79834 D26 -0.77463 -0.00046 0.00000 -0.00807 -0.00869 -0.78332 D27 -2.88947 -0.00062 0.00000 -0.05157 -0.05130 -2.94077 D28 1.36749 -0.00099 0.00000 -0.04078 -0.03948 1.32801 D29 -2.96868 -0.00021 0.00000 -0.00731 -0.00829 -2.97697 D30 1.19967 -0.00038 0.00000 -0.05081 -0.05090 1.14877 D31 -0.82656 -0.00075 0.00000 -0.04002 -0.03907 -0.86563 D32 1.33946 -0.00002 0.00000 -0.02883 -0.02955 1.30990 D33 -0.77538 -0.00018 0.00000 -0.07234 -0.07216 -0.84754 D34 -2.80161 -0.00056 0.00000 -0.06155 -0.06034 -2.86195 D35 2.04802 0.00101 0.00000 0.06016 0.05905 2.10707 D36 -1.41699 0.00017 0.00000 -0.00089 -0.00132 -1.41831 D37 -0.07337 0.00009 0.00000 -0.02434 -0.02401 -0.09738 D38 -1.87121 0.00152 0.00000 0.04457 0.04405 -1.82716 D39 1.72378 0.00221 0.00000 0.01208 0.01134 1.73512 D40 1.69055 -0.00137 0.00000 0.01687 0.01697 1.70752 D41 -0.10730 0.00006 0.00000 0.08577 0.08503 -0.02226 D42 -2.79549 0.00075 0.00000 0.05328 0.05232 -2.74317 D43 -1.76871 -0.00282 0.00000 -0.13683 -0.13417 -1.90288 D44 2.71663 -0.00139 0.00000 -0.06793 -0.06611 2.65052 D45 0.02844 -0.00070 0.00000 -0.10041 -0.09882 -0.07038 D46 -1.60321 -0.00043 0.00000 -0.03118 -0.03321 -1.63642 D47 1.83670 0.00124 0.00000 0.12436 0.12498 1.96167 D48 -0.79710 -0.00038 0.00000 -0.03673 -0.03585 -0.83295 Item Value Threshold Converged? Maximum Force 0.009898 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.181814 0.001800 NO RMS Displacement 0.039322 0.001200 NO Predicted change in Energy=-2.777820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919010 -1.313146 -0.051003 2 6 0 1.846027 -2.026469 1.117015 3 6 0 1.865153 -3.425461 1.124132 4 6 0 1.942367 -4.138898 -0.036465 5 6 0 3.812035 -3.331621 -0.974737 6 6 0 3.841997 -1.962018 -0.891614 7 1 0 2.019441 -0.243954 -0.020073 8 1 0 1.454826 -1.694021 -0.938410 9 1 0 1.987022 -1.512285 2.049959 10 1 0 2.027018 -3.929574 2.059189 11 1 0 2.108440 -5.199317 -0.007639 12 1 0 1.493715 -3.769859 -0.935869 13 1 0 3.569041 -3.824984 -1.893446 14 1 0 4.423997 -3.891553 -0.301958 15 1 0 3.637573 -1.376577 -1.770127 16 1 0 4.408468 -1.450211 -0.134941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370555 0.000000 3 C 2.417792 1.399141 0.000000 4 C 2.825886 2.408766 1.364529 0.000000 5 C 2.917374 3.153417 2.864334 2.242256 0.000000 6 C 2.196712 2.832427 3.180065 3.013086 1.372450 7 H 1.074344 2.121415 3.384523 3.895741 3.695736 8 H 1.071459 2.118568 2.724029 2.651156 2.870451 9 H 2.111475 1.074547 2.128908 3.354736 3.973593 10 H 3.363074 2.131257 1.074552 2.107782 3.570510 11 H 3.891027 3.376488 2.118173 1.073731 2.706622 12 H 2.645620 2.716223 2.121363 1.070704 2.359698 13 H 3.525128 3.907212 3.488356 2.488572 1.070738 14 H 3.603626 3.483956 2.966253 2.508019 1.068013 15 H 2.431639 3.459420 3.964358 3.675558 2.117848 16 H 2.494641 2.909565 3.457648 3.649711 2.144922 6 7 8 9 10 6 C 0.000000 7 H 2.651987 0.000000 8 H 2.402623 1.806883 0.000000 9 H 3.506572 2.427911 3.040824 0.000000 10 H 3.984051 4.231688 3.782949 2.417637 0.000000 11 H 3.777134 4.956178 3.685193 4.224057 2.427067 12 H 2.963896 3.680636 2.076205 3.775601 3.046358 13 H 2.132795 4.328344 3.150080 4.837541 4.244066 14 H 2.099887 4.377937 3.748359 4.138995 3.364813 15 H 1.075321 2.638915 2.357309 4.163627 4.875996 16 H 1.074890 2.678749 3.070668 3.262061 4.078326 11 12 13 14 15 11 H 0.000000 12 H 1.811863 0.000000 13 H 2.752892 2.286257 0.000000 14 H 2.675570 3.000535 1.807820 0.000000 15 H 4.478611 3.319626 2.452468 3.016469 0.000000 16 H 4.400242 3.810254 3.071892 2.447098 1.809290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259388 -1.422950 0.507568 2 6 0 -1.217246 -0.826883 -0.270657 3 6 0 -1.378962 0.562600 -0.298573 4 6 0 -0.596863 1.382341 0.461876 5 6 0 1.472007 0.818094 -0.193192 6 6 0 1.601253 -0.546423 -0.263962 7 1 0 -0.080588 -2.478831 0.421785 8 1 0 -0.008543 -1.002064 1.460435 9 1 0 -1.710646 -1.410468 -1.026061 10 1 0 -1.983041 0.991233 -1.077049 11 1 0 -0.629517 2.445737 0.316884 12 1 0 -0.235494 1.061247 1.417240 13 1 0 1.886367 1.371436 0.624486 14 1 0 1.361108 1.362494 -1.105323 15 1 0 2.145666 -1.064368 0.505234 16 1 0 1.529882 -1.077092 -1.195995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4678657 3.5812340 2.3337799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2400245342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001299 0.007635 -0.009728 Ang= 1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602267189 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 -0.006431048 0.000204466 0.004278608 2 6 0.000742596 0.001097497 0.000429612 3 6 0.000661268 0.002830439 -0.000079683 4 6 -0.000603892 -0.000035411 -0.001740040 5 6 0.010009650 0.002311204 0.005252905 6 6 -0.006229308 0.002135820 -0.005394159 7 1 0.000138975 -0.000013024 0.000020827 8 1 0.002622319 0.000577125 -0.001340654 9 1 0.000906099 -0.000114804 -0.000063238 10 1 0.000503865 0.000457350 -0.000025590 11 1 -0.000685395 -0.000274736 -0.000636702 12 1 -0.000664066 -0.001218580 0.000398765 13 1 0.000296421 0.001202669 -0.002298856 14 1 -0.001003496 -0.004523471 0.001845994 15 1 0.000087206 0.000193338 0.000824543 16 1 -0.000351194 -0.004829881 -0.001472332 ------------------------------------------------------------------- Cartesian Forces: Max 0.010009650 RMS 0.002702199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521272 RMS 0.001238028 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07698 0.00457 0.00921 0.01263 0.01427 Eigenvalues --- 0.01750 0.02102 0.02284 0.02368 0.02582 Eigenvalues --- 0.02902 0.03008 0.03696 0.03972 0.04751 Eigenvalues --- 0.05177 0.05821 0.06232 0.06518 0.07232 Eigenvalues --- 0.07381 0.08618 0.11081 0.14430 0.14911 Eigenvalues --- 0.16883 0.18518 0.19083 0.25570 0.29307 Eigenvalues --- 0.32176 0.33680 0.33962 0.34791 0.35962 Eigenvalues --- 0.36004 0.36233 0.37061 0.37138 0.56811 Eigenvalues --- 0.58613 0.643211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 A5 1 0.55588 0.45390 -0.22058 -0.21560 -0.18751 D42 D44 D25 D22 D39 1 -0.18155 0.17807 0.16507 0.16089 -0.14539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02921 -0.10399 0.00252 -0.07698 2 R2 -0.48499 0.55588 -0.00056 0.00457 3 R3 0.00508 0.00102 0.00154 0.00921 4 R4 0.00543 -0.03216 -0.00006 0.01263 5 R5 -0.03203 0.08518 -0.00009 0.01427 6 R6 0.00244 0.00019 -0.00009 0.01750 7 R7 0.02475 -0.10789 -0.00077 0.02102 8 R8 0.00244 -0.00015 0.00176 0.02284 9 R9 -0.29293 0.45390 0.00029 0.02368 10 R10 0.00518 0.00218 -0.00141 0.02582 11 R11 -0.00486 0.00219 0.00087 0.02902 12 R12 0.05856 -0.13722 -0.00180 0.03008 13 R13 -0.00898 -0.00160 0.00002 0.03696 14 R14 0.00404 -0.01066 0.00417 0.03972 15 R15 0.00289 -0.00300 0.00324 0.04751 16 R16 0.00296 -0.02113 -0.00088 0.05177 17 R17 -0.09123 0.13552 -0.00299 0.05821 18 A1 0.03195 -0.02391 0.00318 0.06232 19 A2 0.04454 0.02096 0.00266 0.06518 20 A3 -0.01766 0.06893 0.00137 0.07232 21 A4 -0.02551 -0.00555 -0.00192 0.07381 22 A5 0.07387 -0.18751 -0.00456 0.08618 23 A6 -0.06807 0.00826 0.00040 0.11081 24 A7 0.05769 0.03217 0.00016 0.14430 25 A8 -0.03534 -0.00896 0.00088 0.14911 26 A9 -0.02162 -0.02355 0.00306 0.16883 27 A10 0.05395 0.01820 -0.00162 0.18518 28 A11 -0.02581 -0.01828 -0.00004 0.19083 29 A12 -0.02515 -0.00027 -0.00204 0.25570 30 A13 -0.01659 0.00297 0.00115 0.29307 31 A14 -0.07263 0.02325 -0.00044 0.32176 32 A15 -0.04287 0.01190 0.00383 0.33680 33 A16 0.04825 0.00249 -0.00263 0.33962 34 A17 0.08973 -0.12012 0.00045 0.34791 35 A18 0.07513 0.00625 -0.00074 0.35962 36 A19 0.03453 -0.01366 -0.00016 0.36004 37 A20 0.03069 -0.03951 0.00000 0.36233 38 A21 0.03590 -0.08403 0.00025 0.37061 39 A22 -0.03300 0.04567 -0.00003 0.37138 40 A23 -0.00020 0.02198 0.00056 0.56811 41 A24 -0.01290 -0.00866 0.00271 0.58613 42 A25 0.07645 -0.01285 0.00008 0.64321 43 A26 0.01904 -0.06472 0.000001000.00000 44 A27 0.00289 -0.13563 0.000001000.00000 45 A28 -0.03054 0.03678 0.000001000.00000 46 A29 -0.00097 0.06715 0.000001000.00000 47 A30 -0.00976 -0.02227 0.000001000.00000 48 A31 -0.06894 0.11509 0.000001000.00000 49 A32 -0.00405 0.02908 0.000001000.00000 50 D1 0.11545 0.00201 0.000001000.00000 51 D2 0.11596 -0.00297 0.000001000.00000 52 D3 0.10257 0.01593 0.000001000.00000 53 D4 0.10307 0.01096 0.000001000.00000 54 D5 0.21711 -0.21560 0.000001000.00000 55 D6 0.21762 -0.22058 0.000001000.00000 56 D7 -0.12448 -0.01956 0.000001000.00000 57 D8 -0.13729 -0.00566 0.000001000.00000 58 D9 -0.14609 -0.03219 0.000001000.00000 59 D10 -0.07196 -0.00907 0.000001000.00000 60 D11 -0.08477 0.00483 0.000001000.00000 61 D12 -0.09357 -0.02171 0.000001000.00000 62 D13 -0.12623 -0.04450 0.000001000.00000 63 D14 -0.13904 -0.03060 0.000001000.00000 64 D15 -0.14784 -0.05713 0.000001000.00000 65 D16 -0.02355 0.00743 0.000001000.00000 66 D17 -0.01171 0.00548 0.000001000.00000 67 D18 -0.02221 0.01059 0.000001000.00000 68 D19 -0.01037 0.00864 0.000001000.00000 69 D20 -0.11468 0.02319 0.000001000.00000 70 D21 -0.10250 0.04018 0.000001000.00000 71 D22 -0.20199 0.16089 0.000001000.00000 72 D23 -0.12662 0.02737 0.000001000.00000 73 D24 -0.11444 0.04437 0.000001000.00000 74 D25 -0.21392 0.16507 0.000001000.00000 75 D26 0.07948 0.01316 0.000001000.00000 76 D27 0.09299 -0.01557 0.000001000.00000 77 D28 0.10439 -0.00434 0.000001000.00000 78 D29 0.14707 -0.01541 0.000001000.00000 79 D30 0.16057 -0.04414 0.000001000.00000 80 D31 0.17197 -0.03291 0.000001000.00000 81 D32 0.05212 0.00359 0.000001000.00000 82 D33 0.06563 -0.02514 0.000001000.00000 83 D34 0.07703 -0.01391 0.000001000.00000 84 D35 0.01919 -0.07182 0.000001000.00000 85 D36 -0.10665 0.04704 0.000001000.00000 86 D37 0.01461 0.00419 0.000001000.00000 87 D38 -0.04345 0.07592 0.000001000.00000 88 D39 0.07361 -0.14539 0.000001000.00000 89 D40 0.06100 -0.03197 0.000001000.00000 90 D41 0.00294 0.03977 0.000001000.00000 91 D42 0.12000 -0.18155 0.000001000.00000 92 D43 -0.05217 0.10634 0.000001000.00000 93 D44 -0.11022 0.17807 0.000001000.00000 94 D45 0.00683 -0.04324 0.000001000.00000 95 D46 -0.06292 0.01930 0.000001000.00000 96 D47 0.04386 -0.12262 0.000001000.00000 97 D48 0.10058 -0.08110 0.000001000.00000 RFO step: Lambda0=8.263996468D-05 Lambda=-2.14182168D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02553211 RMS(Int)= 0.00074589 Iteration 2 RMS(Cart)= 0.00074093 RMS(Int)= 0.00041880 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00041880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58997 -0.00156 0.00000 -0.00454 -0.00440 2.58558 R2 4.15118 0.00221 0.00000 0.01795 0.01778 4.16897 R3 2.03022 0.00000 0.00000 -0.00041 -0.00041 2.02980 R4 2.02476 -0.00023 0.00000 0.00335 0.00335 2.02812 R5 2.64399 -0.00044 0.00000 -0.00796 -0.00771 2.63629 R6 2.03060 0.00001 0.00000 -0.00030 -0.00030 2.03029 R7 2.57859 0.00237 0.00000 0.01197 0.01209 2.59068 R8 2.03061 -0.00016 0.00000 -0.00006 -0.00006 2.03055 R9 4.23725 -0.00072 0.00000 -0.03158 -0.03147 4.20578 R10 2.02906 0.00015 0.00000 0.00049 0.00049 2.02955 R11 2.02334 -0.00072 0.00000 0.00399 0.00397 2.02731 R12 2.59356 -0.00069 0.00000 0.00348 0.00323 2.59679 R13 2.02340 0.00113 0.00000 -0.00242 -0.00246 2.02094 R14 2.01825 0.00296 0.00000 0.00727 0.00727 2.02552 R15 2.03206 -0.00058 0.00000 -0.00415 -0.00415 2.02792 R16 2.03125 -0.00352 0.00000 -0.01053 -0.01053 2.02072 R17 4.32040 0.00170 0.00000 0.11135 0.11127 4.43167 A1 1.79158 -0.00168 0.00000 -0.02131 -0.02132 1.77026 A2 2.09256 -0.00026 0.00000 0.00923 0.00941 2.10197 A3 2.09180 0.00166 0.00000 0.00648 0.00592 2.09772 A4 1.79584 0.00110 0.00000 0.01259 0.01257 1.80841 A5 1.52809 -0.00150 0.00000 -0.01693 -0.01675 1.51134 A6 2.00216 -0.00037 0.00000 -0.00410 -0.00412 1.99804 A7 2.12235 -0.00036 0.00000 -0.00910 -0.00939 2.11296 A8 2.07588 0.00030 0.00000 0.00426 0.00441 2.08029 A9 2.06264 0.00005 0.00000 0.00360 0.00376 2.06640 A10 2.11675 0.00157 0.00000 0.01248 0.01216 2.12892 A11 2.06641 -0.00088 0.00000 -0.00544 -0.00524 2.06117 A12 2.07867 -0.00063 0.00000 -0.00810 -0.00797 2.07070 A13 1.78734 -0.00097 0.00000 -0.00077 -0.00116 1.78619 A14 2.09703 0.00084 0.00000 -0.00510 -0.00496 2.09207 A15 2.10662 -0.00001 0.00000 0.00372 0.00321 2.10983 A16 1.81093 -0.00033 0.00000 -0.00688 -0.00684 1.80408 A17 1.44426 0.00082 0.00000 0.04081 0.04110 1.48536 A18 2.01281 -0.00067 0.00000 -0.01055 -0.01073 2.00208 A19 1.93065 -0.00209 0.00000 -0.04386 -0.04417 1.88649 A20 1.57471 0.00069 0.00000 0.03249 0.03226 1.60698 A21 1.59623 -0.00037 0.00000 0.01448 0.01549 1.61172 A22 2.11383 -0.00127 0.00000 -0.02461 -0.02426 2.08956 A23 2.06295 0.00260 0.00000 0.04741 0.04757 2.11052 A24 2.01414 -0.00057 0.00000 -0.02521 -0.02555 1.98859 A25 1.87427 0.00295 0.00000 0.04796 0.04766 1.92193 A26 1.55619 -0.00066 0.00000 0.01201 0.01107 1.56726 A27 1.62213 -0.00080 0.00000 0.01305 0.01487 1.63700 A28 2.08251 0.00129 0.00000 0.02424 0.02285 2.10536 A29 2.12857 -0.00294 0.00000 -0.06652 -0.06727 2.06131 A30 1.99991 0.00110 0.00000 0.01449 0.01378 2.01370 A31 1.53394 -0.00008 0.00000 -0.03900 -0.03902 1.49493 A32 1.40557 -0.00061 0.00000 -0.02476 -0.02463 1.38094 D1 -1.04078 0.00075 0.00000 0.01731 0.01712 -1.02366 D2 1.87130 0.00071 0.00000 0.01158 0.01154 1.88284 D3 -3.01529 0.00071 0.00000 0.01239 0.01227 -3.00302 D4 -0.10321 0.00067 0.00000 0.00666 0.00670 -0.09652 D5 0.60846 -0.00157 0.00000 -0.01362 -0.01383 0.59463 D6 -2.76265 -0.00161 0.00000 -0.01935 -0.01940 -2.78205 D7 0.95954 -0.00078 0.00000 -0.02420 -0.02439 0.93515 D8 3.06390 0.00085 0.00000 0.01385 0.01400 3.07790 D9 -1.21954 0.00191 0.00000 0.02906 0.02874 -1.19080 D10 -3.13975 -0.00133 0.00000 -0.01777 -0.01791 3.12553 D11 -1.03539 0.00030 0.00000 0.02028 0.02048 -1.01491 D12 0.96435 0.00136 0.00000 0.03549 0.03522 0.99958 D13 -1.13602 -0.00200 0.00000 -0.02518 -0.02545 -1.16147 D14 0.96834 -0.00037 0.00000 0.01287 0.01295 0.98129 D15 2.96808 0.00069 0.00000 0.02808 0.02769 2.99577 D16 -0.01305 0.00063 0.00000 0.00440 0.00448 -0.00858 D17 2.90599 0.00080 0.00000 -0.00219 -0.00197 2.90401 D18 -2.92681 0.00064 0.00000 0.00999 0.00991 -2.91690 D19 -0.00777 0.00081 0.00000 0.00340 0.00346 -0.00431 D20 0.98382 0.00132 0.00000 0.03398 0.03433 1.01814 D21 2.97642 0.00062 0.00000 0.02218 0.02243 2.99885 D22 -0.56733 0.00093 0.00000 -0.01457 -0.01441 -0.58174 D23 -1.93370 0.00118 0.00000 0.04025 0.04045 -1.89325 D24 0.05890 0.00047 0.00000 0.02846 0.02856 0.08746 D25 2.79834 0.00079 0.00000 -0.00829 -0.00828 2.79006 D26 -0.78332 -0.00085 0.00000 -0.03865 -0.03842 -0.82174 D27 -2.94077 0.00075 0.00000 -0.01522 -0.01479 -2.95556 D28 1.32801 0.00131 0.00000 0.00879 0.00874 1.33675 D29 -2.97697 -0.00121 0.00000 -0.02951 -0.02932 -3.00629 D30 1.14877 0.00040 0.00000 -0.00607 -0.00570 1.14307 D31 -0.86563 0.00095 0.00000 0.01794 0.01783 -0.84780 D32 1.30990 -0.00070 0.00000 -0.02745 -0.02725 1.28266 D33 -0.84754 0.00091 0.00000 -0.00402 -0.00362 -0.85117 D34 -2.86195 0.00146 0.00000 0.01999 0.01991 -2.84204 D35 2.10707 -0.00089 0.00000 0.01441 0.01466 2.12173 D36 -1.41831 -0.00027 0.00000 -0.01966 -0.01934 -1.43764 D37 -0.09738 0.00165 0.00000 0.03677 0.03715 -0.06023 D38 -1.82716 0.00011 0.00000 -0.01741 -0.01800 -1.84516 D39 1.73512 0.00133 0.00000 0.05574 0.05455 1.78967 D40 1.70752 0.00038 0.00000 0.03424 0.03542 1.74294 D41 -0.02226 -0.00116 0.00000 -0.01993 -0.01973 -0.04199 D42 -2.74317 0.00007 0.00000 0.05322 0.05282 -2.69034 D43 -1.90288 0.00210 0.00000 0.02243 0.02347 -1.87941 D44 2.65052 0.00056 0.00000 -0.03175 -0.03168 2.61885 D45 -0.07038 0.00179 0.00000 0.04140 0.04088 -0.02950 D46 -1.63642 0.00189 0.00000 0.03379 0.03411 -1.60232 D47 1.96167 -0.00059 0.00000 0.02689 0.02658 1.98825 D48 -0.83295 0.00127 0.00000 0.02095 0.02084 -0.81211 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.107990 0.001800 NO RMS Displacement 0.025568 0.001200 NO Predicted change in Energy=-1.096936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891659 -1.294840 -0.038303 2 6 0 1.841631 -2.012053 1.125806 3 6 0 1.876528 -3.406631 1.114160 4 6 0 1.951892 -4.121280 -0.053332 5 6 0 3.831253 -3.350186 -0.962579 6 6 0 3.808324 -1.978101 -0.890667 7 1 0 1.992239 -0.225693 -0.014770 8 1 0 1.432111 -1.678785 -0.928939 9 1 0 1.993783 -1.504940 2.060680 10 1 0 2.058627 -3.916058 2.042556 11 1 0 2.109131 -5.183212 -0.021174 12 1 0 1.480757 -3.764590 -0.948720 13 1 0 3.626187 -3.835886 -1.893025 14 1 0 4.441946 -3.926555 -0.296443 15 1 0 3.624417 -1.387663 -1.767686 16 1 0 4.395647 -1.503475 -0.133550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368227 0.000000 3 C 2.405838 1.395063 0.000000 4 C 2.827121 2.418959 1.370927 0.000000 5 C 2.973341 3.179708 2.852539 2.225604 0.000000 6 C 2.206122 2.816948 3.129196 2.956465 1.374160 7 H 1.074126 2.124777 3.377312 3.895987 3.747369 8 H 1.073234 2.121497 2.712418 2.646250 2.924140 9 H 2.111942 1.074386 2.127458 3.363932 3.990153 10 H 3.350916 2.124324 1.074521 2.108615 3.534579 11 H 3.894486 3.382804 2.121161 1.073991 2.685503 12 H 2.664087 2.739575 2.130785 1.072808 2.386788 13 H 3.592422 3.952765 3.505529 2.503834 1.069433 14 H 3.673761 3.528420 2.973464 2.509460 1.071860 15 H 2.449864 3.455501 3.928916 3.634421 2.131309 16 H 2.514469 2.892685 3.394811 3.582077 2.101469 6 7 8 9 10 6 C 0.000000 7 H 2.671384 0.000000 8 H 2.395296 1.805803 0.000000 9 H 3.496697 2.438026 3.046887 0.000000 10 H 3.926948 4.225612 3.771962 2.412058 0.000000 11 H 3.730417 4.958900 3.682852 4.228132 2.422232 12 H 2.934703 3.695628 2.086465 3.798118 3.050346 13 H 2.118788 4.385330 3.224363 4.871328 4.237036 14 H 2.133320 4.447110 3.809413 4.172979 3.339347 15 H 1.073127 2.662122 2.365260 4.162825 4.833470 16 H 1.069320 2.724555 3.073422 3.253244 4.002206 11 12 13 14 15 11 H 0.000000 12 H 1.807674 0.000000 13 H 2.760539 2.345137 0.000000 14 H 2.664016 3.036501 1.795204 0.000000 15 H 4.444388 3.303902 2.451430 3.046126 0.000000 16 H 4.333733 3.778058 3.021252 2.428991 1.810693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491364 -1.389727 0.499356 2 6 0 -1.331028 -0.648012 -0.286055 3 6 0 -1.264247 0.745419 -0.295543 4 6 0 -0.369497 1.434710 0.481465 5 6 0 1.584084 0.619343 -0.205564 6 6 0 1.483784 -0.750523 -0.247089 7 1 0 -0.462722 -2.459437 0.406377 8 1 0 -0.178757 -1.017997 1.456395 9 1 0 -1.895478 -1.137750 -1.057973 10 1 0 -1.778245 1.271366 -1.078985 11 1 0 -0.255095 2.494826 0.352926 12 1 0 -0.079719 1.066093 1.446383 13 1 0 2.107427 1.088490 0.600476 14 1 0 1.560253 1.200927 -1.105607 15 1 0 1.958272 -1.356370 0.500849 16 1 0 1.353677 -1.217412 -1.200258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4501072 3.5996511 2.3430814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3070254026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997327 -0.005158 0.000943 0.072885 Ang= -8.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602721136 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.001658874 -0.000102107 -0.003005474 2 6 0.000884565 -0.001711580 0.000188827 3 6 0.000209449 -0.001922651 0.000376240 4 6 -0.000353468 0.001559674 -0.000573491 5 6 -0.001298603 -0.001440919 -0.000342082 6 6 0.004206742 -0.000171647 0.001319412 7 1 0.000383907 0.000041397 0.000588934 8 1 0.001764453 0.000754053 0.000578024 9 1 0.000378392 -0.000133920 -0.000053999 10 1 0.000032623 -0.000004061 0.000124542 11 1 -0.000179833 -0.000130933 -0.000042771 12 1 0.000794690 -0.000494652 0.001284598 13 1 -0.002391116 -0.001322914 -0.003289889 14 1 -0.001428602 0.002221276 0.002286391 15 1 -0.000372364 -0.000859111 -0.000503374 16 1 -0.000971961 0.003718095 0.001064113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206742 RMS 0.001446641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801023 RMS 0.000915081 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07702 -0.00059 0.00832 0.01397 0.01467 Eigenvalues --- 0.01742 0.02071 0.02284 0.02381 0.02547 Eigenvalues --- 0.02889 0.02967 0.03701 0.04078 0.05150 Eigenvalues --- 0.05383 0.06044 0.06225 0.06757 0.07382 Eigenvalues --- 0.07740 0.09006 0.11094 0.14422 0.14915 Eigenvalues --- 0.16969 0.18528 0.19141 0.25674 0.29301 Eigenvalues --- 0.32141 0.33708 0.33963 0.34801 0.35961 Eigenvalues --- 0.36010 0.36361 0.37061 0.37138 0.56827 Eigenvalues --- 0.58706 0.643641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 A5 1 0.55927 0.45740 -0.21695 -0.21095 -0.18353 D42 D44 D25 D22 D39 1 -0.17935 0.17842 0.16590 0.16298 -0.14147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02878 -0.10614 0.00016 -0.07702 2 R2 -0.48676 0.55927 0.00074 -0.00059 3 R3 0.00511 0.00089 -0.00006 0.00832 4 R4 0.00515 -0.03043 0.00048 0.01397 5 R5 -0.03183 0.08693 -0.00127 0.01467 6 R6 0.00246 0.00019 0.00015 0.01742 7 R7 0.02397 -0.10664 -0.00019 0.02071 8 R8 0.00244 -0.00015 -0.00014 0.02284 9 R9 -0.28919 0.45740 -0.00031 0.02381 10 R10 0.00513 0.00206 -0.00047 0.02547 11 R11 -0.00476 0.00259 0.00038 0.02889 12 R12 0.05867 -0.13943 -0.00013 0.02967 13 R13 -0.00878 -0.00585 -0.00023 0.03701 14 R14 0.00343 -0.00929 -0.00027 0.04078 15 R15 0.00323 -0.00323 0.00003 0.05150 16 R16 0.00383 -0.02355 -0.00193 0.05383 17 R17 -0.10051 0.12902 0.00173 0.06044 18 A1 0.03255 -0.02124 -0.00017 0.06225 19 A2 0.04416 0.02034 -0.00158 0.06757 20 A3 -0.01579 0.06116 0.00010 0.07382 21 A4 -0.02651 -0.00555 -0.00352 0.07740 22 A5 0.07557 -0.18353 -0.00338 0.09006 23 A6 -0.06767 0.00808 0.00171 0.11094 24 A7 0.05797 0.03015 0.00027 0.14422 25 A8 -0.03569 -0.00758 -0.00092 0.14915 26 A9 -0.02150 -0.02314 -0.00185 0.16969 27 A10 0.05357 0.02177 0.00064 0.18528 28 A11 -0.02573 -0.01982 -0.00182 0.19141 29 A12 -0.02448 -0.00199 -0.00342 0.25674 30 A13 -0.01508 0.00507 -0.00087 0.29301 31 A14 -0.07342 0.02452 0.00231 0.32141 32 A15 -0.04505 0.01482 -0.00094 0.33708 33 A16 0.04890 0.00258 0.00024 0.33963 34 A17 0.08579 -0.12547 0.00126 0.34801 35 A18 0.07472 0.00708 0.00003 0.35961 36 A19 0.03703 -0.01681 -0.00050 0.36010 37 A20 0.02805 -0.03898 -0.00268 0.36361 38 A21 0.03504 -0.08223 0.00026 0.37061 39 A22 -0.03054 0.04624 0.00014 0.37138 40 A23 -0.00395 0.02473 -0.00017 0.56827 41 A24 -0.01169 -0.01053 -0.00213 0.58706 42 A25 0.07482 -0.00943 0.00129 0.64364 43 A26 0.01760 -0.06934 0.000001000.00000 44 A27 0.00399 -0.13887 0.000001000.00000 45 A28 -0.03667 0.04529 0.000001000.00000 46 A29 0.00143 0.06642 0.000001000.00000 47 A30 -0.01264 -0.01342 0.000001000.00000 48 A31 -0.06476 0.11799 0.000001000.00000 49 A32 -0.00317 0.03040 0.000001000.00000 50 D1 0.11317 0.00404 0.000001000.00000 51 D2 0.11386 -0.00196 0.000001000.00000 52 D3 0.10175 0.01680 0.000001000.00000 53 D4 0.10244 0.01079 0.000001000.00000 54 D5 0.21795 -0.21095 0.000001000.00000 55 D6 0.21864 -0.21695 0.000001000.00000 56 D7 -0.12280 -0.02157 0.000001000.00000 57 D8 -0.13781 -0.00444 0.000001000.00000 58 D9 -0.14911 -0.02670 0.000001000.00000 59 D10 -0.07050 -0.01068 0.000001000.00000 60 D11 -0.08551 0.00645 0.000001000.00000 61 D12 -0.09681 -0.01581 0.000001000.00000 62 D13 -0.12331 -0.04646 0.000001000.00000 63 D14 -0.13832 -0.02933 0.000001000.00000 64 D15 -0.14962 -0.05159 0.000001000.00000 65 D16 -0.02540 0.00635 0.000001000.00000 66 D17 -0.01212 0.00566 0.000001000.00000 67 D18 -0.02411 0.01034 0.000001000.00000 68 D19 -0.01082 0.00965 0.000001000.00000 69 D20 -0.11759 0.02038 0.000001000.00000 70 D21 -0.10306 0.03924 0.000001000.00000 71 D22 -0.19982 0.16298 0.000001000.00000 72 D23 -0.13086 0.02330 0.000001000.00000 73 D24 -0.11633 0.04216 0.000001000.00000 74 D25 -0.21309 0.16590 0.000001000.00000 75 D26 0.08268 0.01576 0.000001000.00000 76 D27 0.09500 -0.01410 0.000001000.00000 77 D28 0.10298 0.00360 0.000001000.00000 78 D29 0.15006 -0.01499 0.000001000.00000 79 D30 0.16237 -0.04485 0.000001000.00000 80 D31 0.17035 -0.02715 0.000001000.00000 81 D32 0.05355 0.00555 0.000001000.00000 82 D33 0.06587 -0.02430 0.000001000.00000 83 D34 0.07385 -0.00660 0.000001000.00000 84 D35 0.01878 -0.07466 0.000001000.00000 85 D36 -0.10669 0.04713 0.000001000.00000 86 D37 0.01504 0.00332 0.000001000.00000 87 D38 -0.04007 0.07479 0.000001000.00000 88 D39 0.07023 -0.14147 0.000001000.00000 89 D40 0.06016 -0.03457 0.000001000.00000 90 D41 0.00504 0.03690 0.000001000.00000 91 D42 0.11535 -0.17935 0.000001000.00000 92 D43 -0.05327 0.10695 0.000001000.00000 93 D44 -0.10839 0.17842 0.000001000.00000 94 D45 0.00192 -0.03783 0.000001000.00000 95 D46 -0.06418 0.02329 0.000001000.00000 96 D47 0.03923 -0.11682 0.000001000.00000 97 D48 0.09699 -0.08101 0.000001000.00000 RFO step: Lambda0=3.400719282D-07 Lambda=-1.40887428D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03746925 RMS(Int)= 0.00156648 Iteration 2 RMS(Cart)= 0.00146529 RMS(Int)= 0.00070401 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00070400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58558 0.00174 0.00000 0.00782 0.00781 2.59339 R2 4.16897 -0.00129 0.00000 0.03958 0.03997 4.20894 R3 2.02980 0.00009 0.00000 0.00201 0.00201 2.03181 R4 2.02812 -0.00150 0.00000 -0.00300 -0.00300 2.02512 R5 2.63629 -0.00004 0.00000 -0.01831 -0.01831 2.61797 R6 2.03029 -0.00006 0.00000 0.00057 0.00057 2.03086 R7 2.59068 -0.00132 0.00000 0.00003 0.00003 2.59071 R8 2.03055 0.00012 0.00000 -0.00079 -0.00079 2.02976 R9 4.20578 -0.00063 0.00000 -0.07000 -0.07112 4.13466 R10 2.02955 0.00010 0.00000 -0.00096 -0.00096 2.02859 R11 2.02731 -0.00087 0.00000 0.00385 0.00445 2.03176 R12 2.59679 0.00153 0.00000 0.01072 0.01072 2.60750 R13 2.02094 0.00380 0.00000 0.00475 0.00499 2.02593 R14 2.02552 -0.00059 0.00000 -0.00468 -0.00468 2.02084 R15 2.02792 0.00000 0.00000 0.00236 0.00236 2.03027 R16 2.02072 0.00187 0.00000 0.00708 0.00708 2.02780 R17 4.43167 -0.00047 0.00000 0.20968 0.20997 4.64164 A1 1.77026 -0.00036 0.00000 -0.02354 -0.02216 1.74810 A2 2.10197 0.00024 0.00000 -0.01215 -0.01253 2.08944 A3 2.09772 0.00010 0.00000 0.05762 0.05630 2.15401 A4 1.80841 -0.00049 0.00000 0.01228 0.01193 1.82034 A5 1.51134 0.00005 0.00000 -0.04232 -0.04141 1.46993 A6 1.99804 0.00002 0.00000 -0.02038 -0.02074 1.97730 A7 2.11296 0.00073 0.00000 0.01893 0.01827 2.13123 A8 2.08029 -0.00042 0.00000 -0.01371 -0.01364 2.06665 A9 2.06640 -0.00024 0.00000 0.00152 0.00160 2.06799 A10 2.12892 -0.00079 0.00000 -0.02974 -0.03050 2.09842 A11 2.06117 0.00028 0.00000 0.01106 0.01103 2.07221 A12 2.07070 0.00053 0.00000 0.01098 0.01096 2.08165 A13 1.78619 -0.00058 0.00000 -0.00198 -0.00055 1.78564 A14 2.09207 -0.00041 0.00000 0.00794 0.00747 2.09954 A15 2.10983 0.00029 0.00000 -0.04487 -0.04612 2.06371 A16 1.80408 0.00044 0.00000 -0.01674 -0.01752 1.78656 A17 1.48536 0.00035 0.00000 0.07392 0.07416 1.55952 A18 2.00208 0.00009 0.00000 0.01370 0.01374 2.01582 A19 1.88649 0.00168 0.00000 0.01790 0.01668 1.90317 A20 1.60698 -0.00066 0.00000 0.03158 0.03129 1.63827 A21 1.61172 -0.00117 0.00000 0.03183 0.03330 1.64502 A22 2.08956 -0.00006 0.00000 -0.00304 -0.00332 2.08625 A23 2.11052 -0.00117 0.00000 -0.02765 -0.02872 2.08180 A24 1.98859 0.00133 0.00000 -0.00598 -0.00799 1.98060 A25 1.92193 -0.00195 0.00000 -0.02622 -0.02626 1.89566 A26 1.56726 0.00083 0.00000 0.04384 0.04359 1.61085 A27 1.63700 -0.00057 0.00000 -0.00174 -0.00100 1.63600 A28 2.10536 -0.00075 0.00000 -0.01087 -0.01041 2.09494 A29 2.06131 0.00223 0.00000 0.02859 0.02839 2.08969 A30 2.01370 -0.00074 0.00000 -0.02696 -0.02716 1.98654 A31 1.49493 0.00038 0.00000 -0.10319 -0.10234 1.39258 A32 1.38094 -0.00041 0.00000 -0.05716 -0.05807 1.32287 D1 -1.02366 -0.00106 0.00000 -0.02419 -0.02342 -1.04708 D2 1.88284 -0.00078 0.00000 0.00905 0.00973 1.89257 D3 -3.00302 -0.00030 0.00000 -0.01669 -0.01675 -3.01976 D4 -0.09652 -0.00001 0.00000 0.01655 0.01640 -0.08012 D5 0.59463 -0.00120 0.00000 -0.07479 -0.07525 0.51938 D6 -2.78205 -0.00091 0.00000 -0.04156 -0.04210 -2.82416 D7 0.93515 0.00037 0.00000 -0.02907 -0.02903 0.90612 D8 3.07790 -0.00053 0.00000 -0.02799 -0.02815 3.04976 D9 -1.19080 -0.00123 0.00000 -0.05192 -0.05193 -1.24273 D10 3.12553 0.00027 0.00000 -0.04780 -0.04774 3.07779 D11 -1.01491 -0.00063 0.00000 -0.04672 -0.04686 -1.06176 D12 0.99958 -0.00133 0.00000 -0.07065 -0.07064 0.92893 D13 -1.16147 0.00028 0.00000 -0.07836 -0.07865 -1.24012 D14 0.98129 -0.00062 0.00000 -0.07728 -0.07777 0.90352 D15 2.99577 -0.00132 0.00000 -0.10121 -0.10156 2.89421 D16 -0.00858 -0.00039 0.00000 0.02836 0.02870 0.02012 D17 2.90401 -0.00018 0.00000 -0.00877 -0.00868 2.89533 D18 -2.91690 -0.00065 0.00000 -0.00259 -0.00248 -2.91938 D19 -0.00431 -0.00043 0.00000 -0.03973 -0.03985 -0.04417 D20 1.01814 0.00008 0.00000 0.01887 0.01839 1.03653 D21 2.99885 0.00001 0.00000 0.00036 -0.00034 2.99851 D22 -0.58174 -0.00005 0.00000 -0.05722 -0.05683 -0.63856 D23 -1.89325 -0.00010 0.00000 0.05623 0.05600 -1.83725 D24 0.08746 -0.00017 0.00000 0.03771 0.03727 0.12473 D25 2.79006 -0.00023 0.00000 -0.01986 -0.01922 2.77084 D26 -0.82174 -0.00032 0.00000 -0.06222 -0.06256 -0.88429 D27 -2.95556 -0.00040 0.00000 -0.07631 -0.07709 -3.03265 D28 1.33675 -0.00163 0.00000 -0.07409 -0.07450 1.26225 D29 -3.00629 0.00021 0.00000 -0.06292 -0.06312 -3.06941 D30 1.14307 0.00012 0.00000 -0.07701 -0.07765 1.06542 D31 -0.84780 -0.00110 0.00000 -0.07479 -0.07506 -0.92286 D32 1.28266 0.00003 0.00000 -0.09319 -0.09334 1.18932 D33 -0.85117 -0.00005 0.00000 -0.10728 -0.10787 -0.95904 D34 -2.84204 -0.00128 0.00000 -0.10506 -0.10528 -2.94732 D35 2.12173 0.00028 0.00000 0.06041 0.05794 2.17966 D36 -1.43764 0.00010 0.00000 0.00521 0.00354 -1.43410 D37 -0.06023 -0.00075 0.00000 0.04025 0.04012 -0.02011 D38 -1.84516 -0.00010 0.00000 0.00818 0.00828 -1.83689 D39 1.78967 -0.00156 0.00000 0.03602 0.03598 1.82565 D40 1.74294 -0.00049 0.00000 0.09000 0.08897 1.83191 D41 -0.04199 0.00017 0.00000 0.05793 0.05713 0.01513 D42 -2.69034 -0.00130 0.00000 0.08577 0.08483 -2.60551 D43 -1.87941 0.00012 0.00000 0.00099 0.00108 -1.87833 D44 2.61885 0.00078 0.00000 -0.03108 -0.03076 2.58808 D45 -0.02950 -0.00068 0.00000 -0.00324 -0.00306 -0.03256 D46 -1.60232 -0.00162 0.00000 -0.01575 -0.01689 -1.61921 D47 1.98825 -0.00156 0.00000 0.07317 0.07176 2.06001 D48 -0.81211 -0.00011 0.00000 -0.05705 -0.05512 -0.86723 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.127019 0.001800 NO RMS Displacement 0.037440 0.001200 NO Predicted change in Energy=-7.068038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870409 -1.301860 -0.033338 2 6 0 1.853462 -2.037122 1.125315 3 6 0 1.879113 -3.422241 1.118942 4 6 0 1.946736 -4.105895 -0.067451 5 6 0 3.815186 -3.361565 -0.928884 6 6 0 3.805253 -1.982031 -0.901955 7 1 0 1.962970 -0.231791 0.015788 8 1 0 1.456938 -1.649360 -0.958926 9 1 0 2.009227 -1.525846 2.057670 10 1 0 2.094235 -3.938853 2.035748 11 1 0 2.098746 -5.168550 -0.072192 12 1 0 1.413541 -3.710842 -0.913387 13 1 0 3.674042 -3.872966 -1.860491 14 1 0 4.437261 -3.893614 -0.240754 15 1 0 3.642956 -1.427701 -1.807857 16 1 0 4.396058 -1.459713 -0.174217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372361 0.000000 3 C 2.413263 1.385371 0.000000 4 C 2.805281 2.389815 1.370943 0.000000 5 C 2.970950 3.134046 2.818804 2.187967 0.000000 6 C 2.227274 2.814666 3.141376 2.943005 1.379832 7 H 1.075187 2.121853 3.376825 3.875032 3.757471 8 H 1.071647 2.156768 2.763851 2.658796 2.914427 9 H 2.107547 1.074687 2.120012 3.343157 3.943457 10 H 3.359307 2.122131 1.074104 2.114972 3.476202 11 H 3.873620 3.361551 2.125237 1.073482 2.635391 12 H 2.605074 2.674168 2.104853 1.075160 2.426960 13 H 3.633478 3.949667 3.507413 2.500567 1.072075 14 H 3.653620 3.462473 2.935147 2.505556 1.069382 15 H 2.511309 3.489581 3.956701 3.616476 2.131217 16 H 2.534495 2.913241 3.443658 3.607333 2.126963 6 7 8 9 10 6 C 0.000000 7 H 2.701777 0.000000 8 H 2.372446 1.793220 0.000000 9 H 3.491875 2.417850 3.069223 0.000000 10 H 3.922605 4.223715 3.823087 2.414603 0.000000 11 H 3.708716 4.939409 3.685500 4.220617 2.440407 12 H 2.951136 3.642668 2.062442 3.735803 3.035248 13 H 2.124063 4.439182 3.266924 4.861334 4.204856 14 H 2.119143 4.426835 3.799312 4.096879 3.267151 15 H 1.074375 2.752859 2.355524 4.197738 4.845381 16 H 1.073065 2.731997 3.047976 3.268433 4.040850 11 12 13 14 15 11 H 0.000000 12 H 1.817147 0.000000 13 H 2.712584 2.456248 0.000000 14 H 2.668806 3.103018 1.790665 0.000000 15 H 4.403529 3.314076 2.446029 3.027781 0.000000 16 H 4.363888 3.809115 3.031273 2.435158 1.799157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481023 -1.400050 0.499920 2 6 0 -1.305270 -0.651298 -0.302178 3 6 0 -1.275136 0.733744 -0.300172 4 6 0 -0.387760 1.403679 0.501847 5 6 0 1.541220 0.656939 -0.211328 6 6 0 1.507791 -0.722212 -0.238932 7 1 0 -0.455678 -2.469079 0.387839 8 1 0 -0.120633 -1.065149 1.451964 9 1 0 -1.854220 -1.150938 -1.079330 10 1 0 -1.765482 1.261972 -1.096561 11 1 0 -0.270821 2.466819 0.410064 12 1 0 -0.172442 0.996531 1.473360 13 1 0 2.100020 1.156773 0.554996 14 1 0 1.500882 1.199583 -1.131919 15 1 0 2.027747 -1.287811 0.512084 16 1 0 1.411697 -1.233516 -1.177442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654177 3.6161218 2.3658260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6623539184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003408 0.001343 -0.008921 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724170. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601937858 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009862154 0.002857233 -0.004884536 2 6 -0.005761048 0.004516197 0.001633442 3 6 0.005907879 -0.001448806 0.002223390 4 6 0.000271556 -0.000109010 -0.006300024 5 6 -0.000997990 -0.001326356 0.000048605 6 6 0.000618635 0.005468127 0.000813368 7 1 0.000547387 -0.000346139 0.001218130 8 1 -0.002845887 -0.002697913 0.003641118 9 1 -0.000092297 0.000116839 -0.000210444 10 1 -0.000853938 0.000161187 0.000532063 11 1 -0.000776082 -0.000336658 -0.000489066 12 1 0.004312967 -0.003680396 -0.001230507 13 1 -0.003899655 -0.000177006 -0.001809013 14 1 -0.001463056 -0.000909752 0.003946647 15 1 -0.002424759 -0.001098339 -0.000135520 16 1 -0.002405864 -0.000989207 0.001002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862154 RMS 0.002955054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005553557 RMS 0.001488452 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07675 0.00080 0.00993 0.01379 0.01560 Eigenvalues --- 0.01762 0.02064 0.02281 0.02433 0.02881 Eigenvalues --- 0.02954 0.03183 0.03675 0.04168 0.05165 Eigenvalues --- 0.05452 0.05990 0.06243 0.06775 0.07426 Eigenvalues --- 0.07715 0.09012 0.11008 0.14340 0.14962 Eigenvalues --- 0.17005 0.18511 0.19107 0.25377 0.29426 Eigenvalues --- 0.31834 0.33733 0.33993 0.34823 0.35962 Eigenvalues --- 0.36011 0.36360 0.37059 0.37138 0.56844 Eigenvalues --- 0.58870 0.644361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.54365 0.47209 -0.20810 -0.19881 -0.19428 D44 D22 D25 A5 D39 1 0.18441 0.17377 0.16752 -0.16627 -0.15244 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02983 -0.10906 -0.00440 -0.07675 2 R2 -0.49019 0.54365 -0.00024 0.00080 3 R3 0.00492 0.00043 -0.00176 0.00993 4 R4 0.00537 -0.02987 0.00037 0.01379 5 R5 -0.03065 0.09065 -0.00058 0.01560 6 R6 0.00240 0.00003 -0.00073 0.01762 7 R7 0.02166 -0.10380 0.00037 0.02064 8 R8 0.00249 0.00006 -0.00011 0.02281 9 R9 -0.28146 0.47209 0.00065 0.02433 10 R10 0.00518 0.00227 0.00032 0.02881 11 R11 -0.00599 0.00057 -0.00081 0.02954 12 R12 0.05800 -0.14047 0.00555 0.03183 13 R13 -0.01065 -0.00585 -0.00064 0.03675 14 R14 0.00379 -0.00821 0.00339 0.04168 15 R15 0.00301 -0.00368 -0.00289 0.05165 16 R16 0.00321 -0.02482 0.00224 0.05452 17 R17 -0.11774 0.07778 0.00064 0.05990 18 A1 0.03279 -0.01499 0.00120 0.06243 19 A2 0.04511 0.02177 0.00059 0.06775 20 A3 -0.01528 0.03841 -0.00213 0.07426 21 A4 -0.02680 -0.00802 -0.00252 0.07715 22 A5 0.07701 -0.16627 0.00197 0.09012 23 A6 -0.06520 0.00965 0.00030 0.11008 24 A7 0.06133 0.02260 0.00139 0.14340 25 A8 -0.03673 -0.00271 0.00034 0.14962 26 A9 -0.02439 -0.02183 0.00227 0.17005 27 A10 0.05522 0.03012 0.00043 0.18511 28 A11 -0.02676 -0.02299 0.00041 0.19107 29 A12 -0.02354 -0.00481 -0.00351 0.25377 30 A13 -0.01406 0.00585 0.00450 0.29426 31 A14 -0.07488 0.02308 0.00180 0.31834 32 A15 -0.04681 0.03113 0.00155 0.33733 33 A16 0.05044 0.00610 -0.00212 0.33993 34 A17 0.08130 -0.14444 0.00387 0.34823 35 A18 0.07137 0.00551 -0.00068 0.35962 36 A19 0.03653 -0.02077 0.00017 0.36011 37 A20 0.02440 -0.04528 -0.00304 0.36360 38 A21 0.03420 -0.09295 0.00052 0.37059 39 A22 -0.03236 0.04804 0.00007 0.37138 40 A23 -0.00503 0.03554 0.00117 0.56844 41 A24 -0.01451 -0.00088 0.00454 0.58870 42 A25 0.07681 -0.00245 0.00442 0.64436 43 A26 0.01612 -0.08067 0.000001000.00000 44 A27 0.00062 -0.13749 0.000001000.00000 45 A28 -0.03879 0.04817 0.000001000.00000 46 A29 0.00114 0.05892 0.000001000.00000 47 A30 -0.01084 -0.00281 0.000001000.00000 48 A31 -0.05511 0.13907 0.000001000.00000 49 A32 0.00123 0.04516 0.000001000.00000 50 D1 0.11244 0.01017 0.000001000.00000 51 D2 0.11042 -0.00365 0.000001000.00000 52 D3 0.10290 0.02097 0.000001000.00000 53 D4 0.10088 0.00715 0.000001000.00000 54 D5 0.22461 -0.19428 0.000001000.00000 55 D6 0.22259 -0.20810 0.000001000.00000 56 D7 -0.11892 -0.01436 0.000001000.00000 57 D8 -0.13390 0.00299 0.000001000.00000 58 D9 -0.14331 -0.01709 0.000001000.00000 59 D10 -0.06547 0.00005 0.000001000.00000 60 D11 -0.08045 0.01740 0.000001000.00000 61 D12 -0.08986 -0.00267 0.000001000.00000 62 D13 -0.11465 -0.02885 0.000001000.00000 63 D14 -0.12962 -0.01151 0.000001000.00000 64 D15 -0.13903 -0.03158 0.000001000.00000 65 D16 -0.02741 -0.00165 0.000001000.00000 66 D17 -0.01043 0.00726 0.000001000.00000 67 D18 -0.02403 0.01005 0.000001000.00000 68 D19 -0.00704 0.01896 0.000001000.00000 69 D20 -0.11884 0.01692 0.000001000.00000 70 D21 -0.10152 0.03979 0.000001000.00000 71 D22 -0.19299 0.17377 0.000001000.00000 72 D23 -0.13551 0.01067 0.000001000.00000 73 D24 -0.11820 0.03355 0.000001000.00000 74 D25 -0.20967 0.16752 0.000001000.00000 75 D26 0.08909 0.02987 0.000001000.00000 76 D27 0.10243 0.00397 0.000001000.00000 77 D28 0.11069 0.01983 0.000001000.00000 78 D29 0.15666 -0.00072 0.000001000.00000 79 D30 0.17001 -0.02662 0.000001000.00000 80 D31 0.17826 -0.01076 0.000001000.00000 81 D32 0.05915 0.02746 0.000001000.00000 82 D33 0.07250 0.00156 0.000001000.00000 83 D34 0.08075 0.01743 0.000001000.00000 84 D35 0.01437 -0.08567 0.000001000.00000 85 D36 -0.11179 0.04647 0.000001000.00000 86 D37 0.01467 -0.00764 0.000001000.00000 87 D38 -0.03874 0.07159 0.000001000.00000 88 D39 0.06890 -0.15244 0.000001000.00000 89 D40 0.05374 -0.05402 0.000001000.00000 90 D41 0.00033 0.02522 0.000001000.00000 91 D42 0.10797 -0.19881 0.000001000.00000 92 D43 -0.05090 0.10517 0.000001000.00000 93 D44 -0.10431 0.18441 0.000001000.00000 94 D45 0.00333 -0.03963 0.000001000.00000 95 D46 -0.05997 0.02629 0.000001000.00000 96 D47 0.03558 -0.13433 0.000001000.00000 97 D48 0.09981 -0.07222 0.000001000.00000 RFO step: Lambda0=2.509917740D-04 Lambda=-2.33317141D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02258587 RMS(Int)= 0.00074966 Iteration 2 RMS(Cart)= 0.00069231 RMS(Int)= 0.00035235 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59339 -0.00002 0.00000 -0.00516 -0.00511 2.58827 R2 4.20894 -0.00428 0.00000 -0.02571 -0.02569 4.18325 R3 2.03181 -0.00024 0.00000 -0.00207 -0.00207 2.02974 R4 2.02512 -0.00117 0.00000 -0.00056 -0.00056 2.02456 R5 2.61797 0.00499 0.00000 0.01696 0.01707 2.63504 R6 2.03086 -0.00014 0.00000 -0.00055 -0.00055 2.03031 R7 2.59071 0.00555 0.00000 0.00031 0.00039 2.59109 R8 2.02976 0.00021 0.00000 0.00075 0.00075 2.03051 R9 4.13466 -0.00345 0.00000 0.04750 0.04707 4.18173 R10 2.02859 0.00023 0.00000 0.00107 0.00107 2.02966 R11 2.03176 -0.00158 0.00000 -0.00759 -0.00733 2.02443 R12 2.60750 0.00292 0.00000 -0.00754 -0.00765 2.59985 R13 2.02593 0.00325 0.00000 0.00165 0.00175 2.02768 R14 2.02084 0.00214 0.00000 0.00278 0.00278 2.02362 R15 2.03027 -0.00009 0.00000 -0.00072 -0.00072 2.02955 R16 2.02780 -0.00113 0.00000 -0.00371 -0.00371 2.02409 R17 4.64164 -0.00344 0.00000 -0.13365 -0.13351 4.50813 A1 1.74810 0.00008 0.00000 0.02530 0.02597 1.77407 A2 2.08944 0.00001 0.00000 0.00655 0.00629 2.09572 A3 2.15401 -0.00241 0.00000 -0.04917 -0.05003 2.10399 A4 1.82034 0.00033 0.00000 -0.00630 -0.00657 1.81378 A5 1.46993 0.00138 0.00000 0.02281 0.02380 1.49373 A6 1.97730 0.00169 0.00000 0.02485 0.02451 2.00181 A7 2.13123 -0.00119 0.00000 -0.00863 -0.00905 2.12218 A8 2.06665 0.00041 0.00000 0.00878 0.00888 2.07553 A9 2.06799 0.00057 0.00000 -0.00405 -0.00393 2.06407 A10 2.09842 0.00148 0.00000 0.02303 0.02257 2.12099 A11 2.07221 -0.00115 0.00000 -0.01007 -0.01002 2.06219 A12 2.08165 -0.00017 0.00000 -0.00633 -0.00631 2.07535 A13 1.78564 -0.00220 0.00000 -0.00957 -0.00874 1.77690 A14 2.09954 0.00029 0.00000 -0.00435 -0.00445 2.09509 A15 2.06371 0.00121 0.00000 0.03694 0.03595 2.09965 A16 1.78656 0.00104 0.00000 0.02309 0.02262 1.80918 A17 1.55952 0.00059 0.00000 -0.05285 -0.05238 1.50714 A18 2.01582 -0.00118 0.00000 -0.01422 -0.01399 2.00183 A19 1.90317 0.00037 0.00000 0.00251 0.00202 1.90519 A20 1.63827 -0.00066 0.00000 -0.02563 -0.02563 1.61264 A21 1.64502 -0.00068 0.00000 -0.03168 -0.03112 1.61391 A22 2.08625 0.00020 0.00000 0.00256 0.00264 2.08889 A23 2.08180 -0.00031 0.00000 0.00552 0.00493 2.08672 A24 1.98060 0.00064 0.00000 0.02185 0.02084 2.00144 A25 1.89566 0.00169 0.00000 0.00975 0.00964 1.90530 A26 1.61085 -0.00009 0.00000 -0.01625 -0.01629 1.59457 A27 1.63600 -0.00280 0.00000 -0.03236 -0.03220 1.60380 A28 2.09494 -0.00106 0.00000 -0.00211 -0.00200 2.09294 A29 2.08969 0.00060 0.00000 -0.00128 -0.00158 2.08811 A30 1.98654 0.00103 0.00000 0.02325 0.02271 2.00925 A31 1.39258 0.00042 0.00000 0.06183 0.06214 1.45473 A32 1.32287 -0.00010 0.00000 0.03167 0.03146 1.35434 D1 -1.04708 0.00123 0.00000 0.02197 0.02231 -1.02477 D2 1.89257 0.00011 0.00000 -0.00088 -0.00047 1.89209 D3 -3.01976 0.00076 0.00000 0.00925 0.00914 -3.01062 D4 -0.08012 -0.00036 0.00000 -0.01360 -0.01364 -0.09376 D5 0.51938 0.00252 0.00000 0.05760 0.05703 0.57641 D6 -2.82416 0.00141 0.00000 0.03475 0.03424 -2.78991 D7 0.90612 -0.00025 0.00000 -0.02208 -0.02226 0.88386 D8 3.04976 -0.00099 0.00000 -0.02873 -0.02891 3.02085 D9 -1.24273 -0.00017 0.00000 -0.00918 -0.00910 -1.25183 D10 3.07779 -0.00007 0.00000 -0.00639 -0.00653 3.07126 D11 -1.06176 -0.00081 0.00000 -0.01304 -0.01318 -1.07494 D12 0.92893 0.00001 0.00000 0.00650 0.00663 0.93556 D13 -1.24012 0.00199 0.00000 0.02461 0.02427 -1.21585 D14 0.90352 0.00125 0.00000 0.01796 0.01762 0.92114 D15 2.89421 0.00208 0.00000 0.03750 0.03743 2.93164 D16 0.02012 -0.00089 0.00000 -0.01816 -0.01799 0.00213 D17 2.89533 -0.00026 0.00000 0.00876 0.00895 2.90428 D18 -2.91938 0.00025 0.00000 0.00329 0.00322 -2.91616 D19 -0.04417 0.00087 0.00000 0.03021 0.03016 -0.01401 D20 1.03653 0.00008 0.00000 -0.01563 -0.01562 1.02091 D21 2.99851 -0.00008 0.00000 0.00431 0.00425 3.00276 D22 -0.63856 0.00029 0.00000 0.04132 0.04175 -0.59681 D23 -1.83725 -0.00040 0.00000 -0.04216 -0.04224 -1.87949 D24 0.12473 -0.00056 0.00000 -0.02223 -0.02236 0.10236 D25 2.77084 -0.00019 0.00000 0.01478 0.01513 2.78598 D26 -0.88429 -0.00014 0.00000 0.01040 0.01040 -0.87389 D27 -3.03265 -0.00017 0.00000 0.01851 0.01839 -3.01426 D28 1.26225 -0.00067 0.00000 0.00271 0.00241 1.26466 D29 -3.06941 0.00004 0.00000 0.00953 0.00953 -3.05988 D30 1.06542 0.00000 0.00000 0.01763 0.01751 1.08293 D31 -0.92286 -0.00050 0.00000 0.00183 0.00154 -0.92133 D32 1.18932 0.00101 0.00000 0.03456 0.03485 1.22417 D33 -0.95904 0.00098 0.00000 0.04267 0.04284 -0.91620 D34 -2.94732 0.00048 0.00000 0.02687 0.02686 -2.92046 D35 2.17966 -0.00141 0.00000 -0.03938 -0.04015 2.13952 D36 -1.43410 -0.00069 0.00000 -0.00225 -0.00283 -1.43693 D37 -0.02011 0.00159 0.00000 0.01489 0.01490 -0.00522 D38 -1.83689 0.00107 0.00000 0.02970 0.02980 -1.80709 D39 1.82565 -0.00047 0.00000 -0.01983 -0.01981 1.80584 D40 1.83191 0.00112 0.00000 -0.01441 -0.01465 1.81725 D41 0.01513 0.00060 0.00000 0.00040 0.00025 0.01538 D42 -2.60551 -0.00094 0.00000 -0.04913 -0.04936 -2.65487 D43 -1.87833 0.00235 0.00000 0.05022 0.05014 -1.82819 D44 2.58808 0.00183 0.00000 0.06503 0.06504 2.65312 D45 -0.03256 0.00030 0.00000 0.01550 0.01543 -0.01713 D46 -1.61921 -0.00036 0.00000 0.00753 0.00731 -1.61190 D47 2.06001 -0.00124 0.00000 -0.04896 -0.04989 2.01012 D48 -0.86723 0.00091 0.00000 0.00904 0.00953 -0.85771 Item Value Threshold Converged? Maximum Force 0.005554 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.094638 0.001800 NO RMS Displacement 0.022615 0.001200 NO Predicted change in Energy=-1.124031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898667 -1.291711 -0.026804 2 6 0 1.852758 -2.025729 1.128647 3 6 0 1.874105 -3.419843 1.109762 4 6 0 1.944558 -4.119876 -0.067113 5 6 0 3.827299 -3.350947 -0.939385 6 6 0 3.807515 -1.975522 -0.915108 7 1 0 2.002376 -0.223567 0.017800 8 1 0 1.444571 -1.660232 -0.924456 9 1 0 2.009261 -1.527207 2.067427 10 1 0 2.059392 -3.936631 2.033425 11 1 0 2.088189 -5.184169 -0.051877 12 1 0 1.463621 -3.745696 -0.948210 13 1 0 3.662685 -3.868498 -1.864789 14 1 0 4.427551 -3.883266 -0.230114 15 1 0 3.613748 -1.426597 -1.817658 16 1 0 4.379834 -1.450457 -0.177535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369656 0.000000 3 C 2.412743 1.394405 0.000000 4 C 2.828824 2.413239 1.371147 0.000000 5 C 2.965279 3.151471 2.831733 2.212877 0.000000 6 C 2.213681 2.828521 3.150276 2.964449 1.375782 7 H 1.074094 2.122299 3.380091 3.897663 3.745271 8 H 1.071349 2.124955 2.723742 2.652333 2.921666 9 H 2.110330 1.074395 2.125432 3.358926 3.958814 10 H 3.356482 2.124350 1.074502 2.111640 3.508007 11 H 3.897149 3.380061 2.123225 1.074049 2.678222 12 H 2.657122 2.724528 2.123659 1.071281 2.396430 13 H 3.623504 3.953769 3.499751 2.499358 1.073000 14 H 3.626672 3.453439 2.920637 2.499562 1.070855 15 H 2.483316 3.484359 3.945779 3.619994 2.126051 16 H 2.490806 2.902269 3.437192 3.615046 2.120748 6 7 8 9 10 6 C 0.000000 7 H 2.682945 0.000000 8 H 2.383904 1.806377 0.000000 9 H 3.511442 2.429094 3.047611 0.000000 10 H 3.949142 4.225261 3.782730 2.410185 0.000000 11 H 3.741211 4.961833 3.686972 4.227417 2.430158 12 H 2.937422 3.691724 2.085686 3.783317 3.046563 13 H 2.122787 4.425640 3.268133 4.865981 4.215597 14 H 2.119705 4.397310 3.784463 4.083851 3.276375 15 H 1.073993 2.722629 2.357482 4.204567 4.852538 16 H 1.071101 2.682484 3.036060 3.265787 4.056335 11 12 13 14 15 11 H 0.000000 12 H 1.806295 0.000000 13 H 2.738005 2.385598 0.000000 14 H 2.682673 3.052781 1.804827 0.000000 15 H 4.423195 3.279818 2.442846 3.036082 0.000000 16 H 4.382696 3.790298 3.034477 2.433845 1.810376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437692 -1.411854 0.492519 2 6 0 -1.299356 -0.690754 -0.290747 3 6 0 -1.293309 0.703638 -0.291025 4 6 0 -0.422184 1.416927 0.491538 5 6 0 1.537557 0.680147 -0.224977 6 6 0 1.528500 -0.695597 -0.229595 7 1 0 -0.378810 -2.479078 0.386486 8 1 0 -0.129411 -1.039348 1.448547 9 1 0 -1.844915 -1.197283 -1.065421 10 1 0 -1.824145 1.212796 -1.074303 11 1 0 -0.348574 2.482659 0.380276 12 1 0 -0.132649 1.046329 1.454070 13 1 0 2.067617 1.205462 0.546002 14 1 0 1.451347 1.212132 -1.150337 15 1 0 2.038925 -1.237215 0.544729 16 1 0 1.419517 -1.221497 -1.156315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442417 3.6083880 2.3457189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3364171521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.004108 -0.001859 -0.010890 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603089087 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247443 -0.000983127 -0.001645029 2 6 -0.000509954 -0.000383609 0.000685917 3 6 0.001648693 -0.000140938 0.000012618 4 6 -0.000466902 0.001292103 -0.000470005 5 6 0.001587271 -0.000565169 0.000125920 6 6 0.000156756 0.001403836 0.000742994 7 1 0.000436333 0.000021712 0.000013385 8 1 0.000181490 0.000508834 0.000125390 9 1 0.000332831 -0.000037181 0.000051665 10 1 -0.000223883 -0.000085034 0.000043042 11 1 0.000338666 -0.000031881 0.000030858 12 1 0.000925148 -0.000343111 -0.000557527 13 1 -0.002077527 -0.000430589 -0.000377427 14 1 -0.001052361 -0.000428404 0.001043657 15 1 -0.000545780 -0.000181970 0.000248065 16 1 -0.000483337 0.000384529 -0.000073522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077527 RMS 0.000717891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120452 RMS 0.000354183 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07555 0.00194 0.00757 0.01411 0.01583 Eigenvalues --- 0.01810 0.02071 0.02284 0.02421 0.02817 Eigenvalues --- 0.02926 0.03257 0.03870 0.04127 0.05115 Eigenvalues --- 0.05643 0.06059 0.06211 0.06856 0.07370 Eigenvalues --- 0.07685 0.09013 0.11100 0.14414 0.14932 Eigenvalues --- 0.17091 0.18556 0.19179 0.25543 0.29523 Eigenvalues --- 0.32032 0.33742 0.33983 0.34844 0.35963 Eigenvalues --- 0.36011 0.36353 0.37060 0.37138 0.56862 Eigenvalues --- 0.58967 0.644191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.54697 0.46435 -0.21476 -0.20199 -0.20193 D44 A5 D22 D25 D39 1 0.17863 -0.17419 0.17332 0.16871 -0.15478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03003 -0.10806 -0.00078 -0.07555 2 R2 -0.48927 0.54697 -0.00039 0.00194 3 R3 0.00510 0.00077 -0.00119 0.00757 4 R4 0.00543 -0.03071 0.00003 0.01411 5 R5 -0.03193 0.08929 -0.00034 0.01583 6 R6 0.00245 0.00009 0.00022 0.01810 7 R7 0.02212 -0.10408 0.00049 0.02071 8 R8 0.00244 0.00002 -0.00002 0.02284 9 R9 -0.28486 0.46435 0.00027 0.02421 10 R10 0.00511 0.00239 0.00072 0.02817 11 R11 -0.00567 0.00237 -0.00030 0.02926 12 R12 0.05851 -0.13879 0.00052 0.03257 13 R13 -0.01080 -0.00380 -0.00106 0.03870 14 R14 0.00357 -0.00802 -0.00020 0.04127 15 R15 0.00308 -0.00396 -0.00073 0.05115 16 R16 0.00354 -0.02536 -0.00070 0.05643 17 R17 -0.10678 0.08713 -0.00028 0.06059 18 A1 0.03077 -0.02092 0.00055 0.06211 19 A2 0.04350 0.02395 -0.00049 0.06856 20 A3 -0.01425 0.05254 -0.00069 0.07370 21 A4 -0.02572 -0.01077 -0.00120 0.07685 22 A5 0.07685 -0.17419 0.00003 0.09013 23 A6 -0.06808 0.00933 0.00029 0.11100 24 A7 0.05968 0.02225 0.00016 0.14414 25 A8 -0.03634 -0.00342 0.00001 0.14932 26 A9 -0.02277 -0.02078 0.00019 0.17091 27 A10 0.05263 0.02691 -0.00036 0.18556 28 A11 -0.02504 -0.02126 -0.00034 0.19179 29 A12 -0.02379 -0.00406 -0.00089 0.25543 30 A13 -0.01437 0.00674 -0.00023 0.29523 31 A14 -0.07296 0.02162 0.00076 0.32032 32 A15 -0.04681 0.02557 0.00023 0.33742 33 A16 0.04853 0.00098 -0.00053 0.33983 34 A17 0.08494 -0.13643 0.00033 0.34844 35 A18 0.07371 0.00620 -0.00011 0.35963 36 A19 0.03571 -0.02333 -0.00005 0.36011 37 A20 0.02645 -0.04355 -0.00067 0.36353 38 A21 0.03666 -0.09119 0.00014 0.37060 39 A22 -0.03065 0.04621 0.00007 0.37138 40 A23 -0.00368 0.03601 -0.00011 0.56862 41 A24 -0.01382 -0.00897 -0.00079 0.58967 42 A25 0.07541 -0.00368 0.00076 0.64419 43 A26 0.01809 -0.08135 0.000001000.00000 44 A27 0.00362 -0.13288 0.000001000.00000 45 A28 -0.03716 0.04683 0.000001000.00000 46 A29 0.00325 0.05863 0.000001000.00000 47 A30 -0.01176 -0.01133 0.000001000.00000 48 A31 -0.06070 0.13546 0.000001000.00000 49 A32 -0.00006 0.04286 0.000001000.00000 50 D1 0.11348 0.00478 0.000001000.00000 51 D2 0.11318 -0.00805 0.000001000.00000 52 D3 0.10250 0.02189 0.000001000.00000 53 D4 0.10220 0.00906 0.000001000.00000 54 D5 0.21954 -0.20193 0.000001000.00000 55 D6 0.21924 -0.21476 0.000001000.00000 56 D7 -0.11715 -0.00546 0.000001000.00000 57 D8 -0.13106 0.00982 0.000001000.00000 58 D9 -0.14182 -0.01096 0.000001000.00000 59 D10 -0.06579 0.00723 0.000001000.00000 60 D11 -0.07969 0.02252 0.000001000.00000 61 D12 -0.09045 0.00174 0.000001000.00000 62 D13 -0.11843 -0.02475 0.000001000.00000 63 D14 -0.13233 -0.00947 0.000001000.00000 64 D15 -0.14309 -0.03025 0.000001000.00000 65 D16 -0.02597 -0.00105 0.000001000.00000 66 D17 -0.01150 0.00576 0.000001000.00000 67 D18 -0.02389 0.00959 0.000001000.00000 68 D19 -0.00942 0.01640 0.000001000.00000 69 D20 -0.11706 0.02209 0.000001000.00000 70 D21 -0.10175 0.03857 0.000001000.00000 71 D22 -0.19785 0.17332 0.000001000.00000 72 D23 -0.13157 0.01748 0.000001000.00000 73 D24 -0.11626 0.03395 0.000001000.00000 74 D25 -0.21236 0.16871 0.000001000.00000 75 D26 0.08919 0.02946 0.000001000.00000 76 D27 0.10136 0.00444 0.000001000.00000 77 D28 0.11103 0.02238 0.000001000.00000 78 D29 0.15614 0.00194 0.000001000.00000 79 D30 0.16831 -0.02308 0.000001000.00000 80 D31 0.17798 -0.00514 0.000001000.00000 81 D32 0.05803 0.02799 0.000001000.00000 82 D33 0.07019 0.00297 0.000001000.00000 83 D34 0.07987 0.02090 0.000001000.00000 84 D35 0.01899 -0.08480 0.000001000.00000 85 D36 -0.10691 0.04667 0.000001000.00000 86 D37 0.01368 -0.01491 0.000001000.00000 87 D38 -0.04146 0.06656 0.000001000.00000 88 D39 0.07043 -0.15478 0.000001000.00000 89 D40 0.05565 -0.06212 0.000001000.00000 90 D41 0.00051 0.01934 0.000001000.00000 91 D42 0.11240 -0.20199 0.000001000.00000 92 D43 -0.05461 0.09717 0.000001000.00000 93 D44 -0.10975 0.17863 0.000001000.00000 94 D45 0.00214 -0.04270 0.000001000.00000 95 D46 -0.06109 0.02689 0.000001000.00000 96 D47 0.04091 -0.13647 0.000001000.00000 97 D48 0.10048 -0.06630 0.000001000.00000 RFO step: Lambda0=7.973563313D-06 Lambda=-3.91943257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01616509 RMS(Int)= 0.00042189 Iteration 2 RMS(Cart)= 0.00033183 RMS(Int)= 0.00019154 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58827 0.00069 0.00000 0.00134 0.00133 2.58961 R2 4.18325 -0.00109 0.00000 -0.03306 -0.03303 4.15022 R3 2.02974 0.00006 0.00000 0.00108 0.00108 2.03083 R4 2.02456 -0.00036 0.00000 0.00110 0.00110 2.02565 R5 2.63504 -0.00030 0.00000 -0.00858 -0.00867 2.62637 R6 2.03031 0.00008 0.00000 0.00033 0.00033 2.03065 R7 2.59109 -0.00028 0.00000 -0.00330 -0.00338 2.58771 R8 2.03051 0.00004 0.00000 -0.00014 -0.00014 2.03038 R9 4.18173 -0.00112 0.00000 0.00698 0.00712 4.18885 R10 2.02966 0.00008 0.00000 0.00032 0.00032 2.02998 R11 2.02443 0.00007 0.00000 -0.00094 -0.00083 2.02359 R12 2.59985 0.00104 0.00000 0.00392 0.00401 2.60386 R13 2.02768 0.00103 0.00000 0.00445 0.00464 2.03232 R14 2.02362 0.00031 0.00000 -0.00103 -0.00103 2.02260 R15 2.02955 -0.00020 0.00000 -0.00013 -0.00013 2.02943 R16 2.02409 -0.00012 0.00000 0.00191 0.00191 2.02600 R17 4.50813 -0.00093 0.00000 -0.12950 -0.12973 4.37840 A1 1.77407 -0.00034 0.00000 0.00285 0.00282 1.77689 A2 2.09572 0.00002 0.00000 -0.00430 -0.00439 2.09133 A3 2.10399 0.00027 0.00000 0.01141 0.01142 2.11541 A4 1.81378 -0.00033 0.00000 -0.01516 -0.01514 1.79863 A5 1.49373 0.00037 0.00000 0.01103 0.01091 1.50464 A6 2.00181 -0.00014 0.00000 -0.00589 -0.00583 1.99598 A7 2.12218 -0.00013 0.00000 -0.00477 -0.00475 2.11742 A8 2.07553 0.00009 0.00000 0.00081 0.00080 2.07634 A9 2.06407 0.00003 0.00000 0.00322 0.00320 2.06726 A10 2.12099 -0.00005 0.00000 -0.00439 -0.00448 2.11651 A11 2.06219 0.00012 0.00000 0.00644 0.00644 2.06863 A12 2.07535 0.00000 0.00000 0.00097 0.00096 2.07631 A13 1.77690 -0.00032 0.00000 0.00190 0.00215 1.77905 A14 2.09509 -0.00016 0.00000 -0.00376 -0.00389 2.09120 A15 2.09965 0.00035 0.00000 0.01096 0.01074 2.11039 A16 1.80918 -0.00014 0.00000 -0.01103 -0.01122 1.79797 A17 1.50714 0.00027 0.00000 -0.01892 -0.01887 1.48828 A18 2.00183 -0.00007 0.00000 0.00544 0.00530 2.00713 A19 1.90519 0.00004 0.00000 -0.00648 -0.00689 1.89830 A20 1.61264 -0.00028 0.00000 -0.03664 -0.03671 1.57592 A21 1.61391 -0.00056 0.00000 -0.01968 -0.01917 1.59473 A22 2.08889 -0.00005 0.00000 -0.00937 -0.01014 2.07875 A23 2.08672 0.00029 0.00000 0.02259 0.02218 2.10891 A24 2.00144 0.00014 0.00000 0.01753 0.01649 2.01793 A25 1.90530 -0.00024 0.00000 0.00004 0.00016 1.90546 A26 1.59457 -0.00011 0.00000 -0.01218 -0.01228 1.58229 A27 1.60380 -0.00017 0.00000 0.00941 0.00925 1.61305 A28 2.09294 -0.00009 0.00000 -0.00822 -0.00832 2.08462 A29 2.08811 0.00041 0.00000 0.01058 0.01059 2.09871 A30 2.00925 -0.00009 0.00000 -0.00129 -0.00124 2.00801 A31 1.45473 -0.00012 0.00000 0.03133 0.03125 1.48598 A32 1.35434 0.00006 0.00000 0.04362 0.04385 1.39819 D1 -1.02477 -0.00039 0.00000 -0.00957 -0.00950 -1.03427 D2 1.89209 -0.00048 0.00000 -0.01295 -0.01292 1.87917 D3 -3.01062 0.00026 0.00000 0.00940 0.00944 -3.00118 D4 -0.09376 0.00017 0.00000 0.00602 0.00602 -0.08774 D5 0.57641 -0.00009 0.00000 0.00773 0.00781 0.58422 D6 -2.78991 -0.00018 0.00000 0.00435 0.00439 -2.78552 D7 0.88386 0.00033 0.00000 0.02274 0.02284 0.90671 D8 3.02085 0.00013 0.00000 0.00861 0.00868 3.02953 D9 -1.25183 0.00002 0.00000 0.00713 0.00718 -1.24466 D10 3.07126 0.00006 0.00000 0.01274 0.01282 3.08407 D11 -1.07494 -0.00014 0.00000 -0.00140 -0.00135 -1.07629 D12 0.93556 -0.00025 0.00000 -0.00288 -0.00285 0.93271 D13 -1.21585 0.00000 0.00000 0.00886 0.00889 -1.20696 D14 0.92114 -0.00021 0.00000 -0.00527 -0.00527 0.91586 D15 2.93164 -0.00031 0.00000 -0.00675 -0.00678 2.92486 D16 0.00213 -0.00020 0.00000 -0.00397 -0.00395 -0.00183 D17 2.90428 0.00013 0.00000 0.01060 0.01060 2.91487 D18 -2.91616 -0.00011 0.00000 -0.00031 -0.00026 -2.91642 D19 -0.01401 0.00021 0.00000 0.01426 0.01429 0.00028 D20 1.02091 0.00055 0.00000 0.00047 0.00047 1.02138 D21 3.00276 0.00007 0.00000 -0.01377 -0.01383 2.98893 D22 -0.59681 0.00034 0.00000 0.01912 0.01904 -0.57777 D23 -1.87949 0.00021 0.00000 -0.01492 -0.01487 -1.89435 D24 0.10236 -0.00027 0.00000 -0.02917 -0.02917 0.07319 D25 2.78598 0.00000 0.00000 0.00372 0.00370 2.78968 D26 -0.87389 -0.00041 0.00000 0.01120 0.01122 -0.86268 D27 -3.01426 -0.00024 0.00000 0.03930 0.03926 -2.97500 D28 1.26466 -0.00033 0.00000 0.02547 0.02531 1.28997 D29 -3.05988 -0.00003 0.00000 0.01926 0.01934 -3.04054 D30 1.08293 0.00014 0.00000 0.04737 0.04738 1.13032 D31 -0.92133 0.00005 0.00000 0.03354 0.03344 -0.88789 D32 1.22417 -0.00001 0.00000 0.01862 0.01849 1.24267 D33 -0.91620 0.00015 0.00000 0.04672 0.04654 -0.86966 D34 -2.92046 0.00007 0.00000 0.03289 0.03259 -2.88787 D35 2.13952 0.00004 0.00000 -0.01096 -0.01130 2.12821 D36 -1.43693 0.00027 0.00000 0.01786 0.01768 -1.41924 D37 -0.00522 -0.00010 0.00000 -0.01914 -0.01920 -0.02442 D38 -1.80709 0.00024 0.00000 0.00016 0.00006 -1.80703 D39 1.80584 -0.00028 0.00000 -0.00206 -0.00208 1.80376 D40 1.81725 -0.00045 0.00000 -0.07433 -0.07428 1.74297 D41 0.01538 -0.00011 0.00000 -0.05503 -0.05503 -0.03964 D42 -2.65487 -0.00063 0.00000 -0.05725 -0.05717 -2.71204 D43 -1.82819 0.00043 0.00000 -0.00146 -0.00138 -1.82957 D44 2.65312 0.00077 0.00000 0.01784 0.01788 2.67101 D45 -0.01713 0.00025 0.00000 0.01562 0.01574 -0.00139 D46 -1.61190 0.00019 0.00000 0.02677 0.02632 -1.58558 D47 2.01012 -0.00069 0.00000 -0.04459 -0.04498 1.96514 D48 -0.85771 0.00018 0.00000 0.02125 0.02137 -0.83633 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.097386 0.001800 NO RMS Displacement 0.016176 0.001200 NO Predicted change in Energy=-2.026459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902690 -1.304938 -0.037105 2 6 0 1.854037 -2.028621 1.125565 3 6 0 1.877741 -3.418178 1.113139 4 6 0 1.948516 -4.117323 -0.062159 5 6 0 3.832132 -3.347052 -0.940897 6 6 0 3.809228 -1.969918 -0.900949 7 1 0 2.013575 -0.236740 0.002459 8 1 0 1.449265 -1.669355 -0.937461 9 1 0 2.009816 -1.522386 2.060531 10 1 0 2.050597 -3.936659 2.038179 11 1 0 2.107126 -5.179594 -0.043027 12 1 0 1.484702 -3.744966 -0.952622 13 1 0 3.611151 -3.847253 -1.866950 14 1 0 4.417567 -3.906474 -0.240983 15 1 0 3.607973 -1.419025 -1.800577 16 1 0 4.380015 -1.441469 -0.163133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370360 0.000000 3 C 2.406132 1.389815 0.000000 4 C 2.812870 2.404639 1.369357 0.000000 5 C 2.951240 3.149823 2.836154 2.216644 0.000000 6 C 2.196204 2.816554 3.143987 2.962628 1.377904 7 H 1.074667 2.120768 3.372479 3.881667 3.724394 8 H 1.071930 2.132836 2.728908 2.647254 2.914230 9 H 2.111596 1.074571 2.123446 3.353098 3.957122 10 H 3.354793 2.124172 1.074430 2.110564 3.520852 11 H 3.880050 3.370206 2.119416 1.074217 2.672083 12 H 2.639436 2.720498 2.128060 1.070839 2.380946 13 H 3.567987 3.917909 3.474154 2.468717 1.075457 14 H 3.624109 3.459114 2.919383 2.484482 1.070312 15 H 2.455777 3.465574 3.934471 3.613407 2.122872 16 H 2.484284 2.895869 3.434768 3.616985 2.129868 6 7 8 9 10 6 C 0.000000 7 H 2.654133 0.000000 8 H 2.379306 1.803963 0.000000 9 H 3.494071 2.426636 3.053486 0.000000 10 H 3.949598 4.223142 3.789024 2.414720 0.000000 11 H 3.732988 4.943949 3.681653 4.220142 2.424768 12 H 2.925216 3.674172 2.075969 3.780833 3.049897 13 H 2.120561 4.368380 3.206390 4.836774 4.206347 14 H 2.134451 4.393790 3.781614 4.096109 3.286036 15 H 1.073926 2.681574 2.338302 4.180065 4.847674 16 H 1.072114 2.660607 3.039871 3.251012 4.061765 11 12 13 14 15 11 H 0.000000 12 H 1.809124 0.000000 13 H 2.713654 2.316947 0.000000 14 H 2.645404 3.022286 1.815925 0.000000 15 H 4.414001 3.261490 2.429137 3.045518 0.000000 16 H 4.376532 3.783151 3.046628 2.466520 1.810462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396325 -1.408572 0.498158 2 6 0 -1.281415 -0.717236 -0.287053 3 6 0 -1.309878 0.672277 -0.292386 4 6 0 -0.455515 1.403660 0.488819 5 6 0 1.525227 0.711185 -0.225778 6 6 0 1.534297 -0.666611 -0.240423 7 1 0 -0.304583 -2.473804 0.389651 8 1 0 -0.093367 -1.033947 1.455710 9 1 0 -1.813371 -1.243048 -1.058577 10 1 0 -1.862566 1.171156 -1.067018 11 1 0 -0.398403 2.469194 0.365053 12 1 0 -0.138266 1.041511 1.445323 13 1 0 2.005103 1.228857 0.585605 14 1 0 1.421349 1.268742 -1.133472 15 1 0 2.050226 -1.199361 0.536308 16 1 0 1.435527 -1.197515 -1.166606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4672140 3.6219100 2.3590879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7244603495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000286 -0.000943 -0.011137 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603061302 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.000829778 0.002050296 -0.001098043 2 6 -0.001006177 0.002899134 0.000496199 3 6 -0.000231348 -0.002741026 0.000186746 4 6 0.001681007 -0.001179747 -0.000669937 5 6 -0.003763264 0.001103085 -0.001386656 6 6 0.000651513 -0.000863785 0.000788498 7 1 -0.000262956 -0.000071443 0.000146334 8 1 0.000014477 -0.000226339 0.001209221 9 1 0.000218535 0.000061232 -0.000216664 10 1 0.000381772 0.000114407 -0.000020132 11 1 -0.000882010 -0.000158169 -0.000486295 12 1 -0.000341437 -0.000590280 0.000417651 13 1 0.002113319 -0.000192489 0.001110521 14 1 0.000551956 0.000649600 -0.000000682 15 1 0.000205035 0.000041623 0.000085576 16 1 -0.000160200 -0.000896101 -0.000562336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763264 RMS 0.001102351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003784335 RMS 0.000594420 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07482 0.00182 0.00414 0.01435 0.01623 Eigenvalues --- 0.01826 0.02078 0.02261 0.02413 0.02900 Eigenvalues --- 0.03170 0.03304 0.04046 0.04479 0.05148 Eigenvalues --- 0.05678 0.06177 0.06361 0.06848 0.07303 Eigenvalues --- 0.07762 0.09125 0.11115 0.14445 0.14944 Eigenvalues --- 0.17088 0.18558 0.19194 0.25588 0.30052 Eigenvalues --- 0.32212 0.33745 0.33979 0.34865 0.35963 Eigenvalues --- 0.36011 0.36384 0.37061 0.37138 0.56879 Eigenvalues --- 0.59002 0.644311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.55128 0.46658 -0.21384 -0.20447 -0.19663 D44 D22 A5 D25 D39 1 0.17708 0.17208 -0.16979 0.16921 -0.15733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02992 -0.10793 -0.00016 -0.07482 2 R2 -0.48551 0.55128 -0.00049 0.00182 3 R3 0.00506 0.00034 0.00005 0.00414 4 R4 0.00539 -0.03059 0.00043 0.01435 5 R5 -0.03110 0.09081 0.00029 0.01623 6 R6 0.00246 -0.00007 -0.00025 0.01826 7 R7 0.02303 -0.10361 -0.00012 0.02078 8 R8 0.00248 0.00007 -0.00016 0.02261 9 R9 -0.28624 0.46658 0.00005 0.02413 10 R10 0.00513 0.00238 -0.00012 0.02900 11 R11 -0.00476 0.00142 0.00058 0.03170 12 R12 0.05833 -0.13874 -0.00003 0.03304 13 R13 -0.01064 -0.00247 0.00013 0.04046 14 R14 0.00371 -0.00734 -0.00208 0.04479 15 R15 0.00313 -0.00365 0.00059 0.05148 16 R16 0.00342 -0.02499 0.00032 0.05678 17 R17 -0.09609 0.09366 -0.00038 0.06177 18 A1 0.03128 -0.01860 0.00163 0.06361 19 A2 0.04414 0.02489 0.00027 0.06848 20 A3 -0.01629 0.04505 -0.00039 0.07303 21 A4 -0.02464 -0.00974 0.00095 0.07762 22 A5 0.07585 -0.16979 -0.00083 0.09125 23 A6 -0.06681 0.01201 -0.00002 0.11115 24 A7 0.06021 0.02071 0.00065 0.14445 25 A8 -0.03642 -0.00250 -0.00011 0.14944 26 A9 -0.02302 -0.02105 0.00059 0.17088 27 A10 0.05394 0.02642 -0.00060 0.18558 28 A11 -0.02571 -0.02179 0.00073 0.19194 29 A12 -0.02490 -0.00349 0.00030 0.25588 30 A13 -0.01401 0.00697 0.00410 0.30052 31 A14 -0.07207 0.02157 -0.00086 0.32212 32 A15 -0.04572 0.02335 -0.00011 0.33745 33 A16 0.04835 0.00154 -0.00048 0.33979 34 A17 0.08621 -0.13356 0.00086 0.34865 35 A18 0.07452 0.00344 -0.00014 0.35963 36 A19 0.03643 -0.02178 0.00000 0.36011 37 A20 0.02986 -0.04346 -0.00134 0.36384 38 A21 0.03690 -0.08381 0.00016 0.37061 39 A22 -0.02734 0.04432 -0.00005 0.37138 40 A23 -0.00366 0.02953 0.00102 0.56879 41 A24 -0.01245 -0.01424 0.00069 0.59002 42 A25 0.07572 -0.00554 0.00042 0.64431 43 A26 0.01898 -0.08493 0.000001000.00000 44 A27 0.00281 -0.13270 0.000001000.00000 45 A28 -0.03525 0.04652 0.000001000.00000 46 A29 0.00106 0.06055 0.000001000.00000 47 A30 -0.01152 -0.01095 0.000001000.00000 48 A31 -0.06315 0.13455 0.000001000.00000 49 A32 -0.00344 0.04294 0.000001000.00000 50 D1 0.11436 0.00669 0.000001000.00000 51 D2 0.11501 -0.01052 0.000001000.00000 52 D3 0.10225 0.02038 0.000001000.00000 53 D4 0.10290 0.00317 0.000001000.00000 54 D5 0.22026 -0.19663 0.000001000.00000 55 D6 0.22091 -0.21384 0.000001000.00000 56 D7 -0.11974 -0.00223 0.000001000.00000 57 D8 -0.13279 0.01160 0.000001000.00000 58 D9 -0.14325 -0.00811 0.000001000.00000 59 D10 -0.06773 0.01334 0.000001000.00000 60 D11 -0.08078 0.02716 0.000001000.00000 61 D12 -0.09123 0.00746 0.000001000.00000 62 D13 -0.12009 -0.01273 0.000001000.00000 63 D14 -0.13314 0.00110 0.000001000.00000 64 D15 -0.14360 -0.01861 0.000001000.00000 65 D16 -0.02503 -0.00390 0.000001000.00000 66 D17 -0.01159 0.00124 0.000001000.00000 67 D18 -0.02390 0.01091 0.000001000.00000 68 D19 -0.01046 0.01604 0.000001000.00000 69 D20 -0.11746 0.02299 0.000001000.00000 70 D21 -0.10106 0.03998 0.000001000.00000 71 D22 -0.20094 0.17208 0.000001000.00000 72 D23 -0.13092 0.02011 0.000001000.00000 73 D24 -0.11451 0.03710 0.000001000.00000 74 D25 -0.21439 0.16921 0.000001000.00000 75 D26 0.08820 0.03189 0.000001000.00000 76 D27 0.09804 0.00611 0.000001000.00000 77 D28 0.10900 0.02306 0.000001000.00000 78 D29 0.15386 0.00436 0.000001000.00000 79 D30 0.16370 -0.02142 0.000001000.00000 80 D31 0.17466 -0.00447 0.000001000.00000 81 D32 0.05799 0.02971 0.000001000.00000 82 D33 0.06784 0.00392 0.000001000.00000 83 D34 0.07879 0.02087 0.000001000.00000 84 D35 0.01990 -0.08459 0.000001000.00000 85 D36 -0.10759 0.04543 0.000001000.00000 86 D37 0.01396 -0.01652 0.000001000.00000 87 D38 -0.04220 0.07051 0.000001000.00000 88 D39 0.07066 -0.15733 0.000001000.00000 89 D40 0.06141 -0.06366 0.000001000.00000 90 D41 0.00525 0.02338 0.000001000.00000 91 D42 0.11810 -0.20447 0.000001000.00000 92 D43 -0.05619 0.09005 0.000001000.00000 93 D44 -0.11235 0.17708 0.000001000.00000 94 D45 0.00050 -0.05077 0.000001000.00000 95 D46 -0.06569 0.02519 0.000001000.00000 96 D47 0.04357 -0.13036 0.000001000.00000 97 D48 0.10045 -0.06305 0.000001000.00000 RFO step: Lambda0=3.399952357D-07 Lambda=-3.93111503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874572 RMS(Int)= 0.00053446 Iteration 2 RMS(Cart)= 0.00057244 RMS(Int)= 0.00015556 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58961 0.00041 0.00000 -0.00009 0.00011 2.58972 R2 4.15022 0.00031 0.00000 0.01172 0.01170 4.16192 R3 2.03083 -0.00009 0.00000 -0.00032 -0.00032 2.03050 R4 2.02565 -0.00094 0.00000 -0.00425 -0.00425 2.02140 R5 2.62637 0.00378 0.00000 0.02005 0.02008 2.64645 R6 2.03065 -0.00013 0.00000 -0.00010 -0.00010 2.03054 R7 2.58771 0.00102 0.00000 0.00113 0.00096 2.58867 R8 2.03038 -0.00001 0.00000 0.00016 0.00016 2.03054 R9 4.18885 -0.00039 0.00000 -0.00299 -0.00298 4.18587 R10 2.02998 0.00002 0.00000 0.00066 0.00066 2.03064 R11 2.02359 -0.00039 0.00000 -0.00033 -0.00043 2.02316 R12 2.60386 -0.00078 0.00000 -0.00900 -0.00904 2.59482 R13 2.03232 -0.00097 0.00000 -0.00859 -0.00850 2.02381 R14 2.02260 -0.00004 0.00000 0.00040 0.00040 2.02300 R15 2.02943 -0.00009 0.00000 -0.00114 -0.00114 2.02829 R16 2.02600 -0.00091 0.00000 -0.00420 -0.00420 2.02180 R17 4.37840 0.00011 0.00000 -0.01310 -0.01310 4.36529 A1 1.77689 -0.00085 0.00000 -0.00004 -0.00038 1.77651 A2 2.09133 0.00016 0.00000 -0.00507 -0.00515 2.08618 A3 2.11541 -0.00043 0.00000 -0.00051 -0.00037 2.11504 A4 1.79863 0.00084 0.00000 0.00612 0.00638 1.80501 A5 1.50464 0.00019 0.00000 -0.00720 -0.00720 1.49744 A6 1.99598 0.00021 0.00000 0.00633 0.00633 2.00231 A7 2.11742 0.00015 0.00000 0.01210 0.01221 2.12963 A8 2.07634 -0.00023 0.00000 -0.00392 -0.00402 2.07232 A9 2.06726 0.00000 0.00000 -0.01133 -0.01146 2.05581 A10 2.11651 0.00054 0.00000 0.01399 0.01374 2.13025 A11 2.06863 -0.00039 0.00000 -0.00989 -0.00978 2.05884 A12 2.07631 -0.00023 0.00000 -0.00462 -0.00449 2.07181 A13 1.77905 -0.00077 0.00000 -0.01477 -0.01461 1.76444 A14 2.09120 0.00034 0.00000 0.00178 0.00194 2.09314 A15 2.11039 0.00001 0.00000 0.01204 0.01188 2.12228 A16 1.79797 0.00055 0.00000 0.01683 0.01680 1.81477 A17 1.48828 0.00024 0.00000 -0.00457 -0.00458 1.48370 A18 2.00713 -0.00036 0.00000 -0.01259 -0.01258 1.99455 A19 1.89830 0.00065 0.00000 0.01480 0.01449 1.91279 A20 1.57592 -0.00003 0.00000 -0.01327 -0.01349 1.56244 A21 1.59473 0.00011 0.00000 0.00244 0.00288 1.59761 A22 2.07875 0.00071 0.00000 0.02138 0.02150 2.10026 A23 2.10891 -0.00081 0.00000 -0.02543 -0.02546 2.08344 A24 2.01793 -0.00022 0.00000 0.00236 0.00235 2.02028 A25 1.90546 0.00109 0.00000 0.00747 0.00686 1.91232 A26 1.58229 -0.00029 0.00000 0.01315 0.01351 1.59580 A27 1.61305 -0.00034 0.00000 -0.01379 -0.01379 1.59926 A28 2.08462 0.00004 0.00000 0.00389 0.00368 2.08831 A29 2.09871 -0.00044 0.00000 -0.01357 -0.01337 2.08534 A30 2.00801 0.00017 0.00000 0.00727 0.00730 2.01531 A31 1.48598 -0.00042 0.00000 -0.00991 -0.01005 1.47592 A32 1.39819 0.00007 0.00000 0.00144 0.00141 1.39959 D1 -1.03427 0.00084 0.00000 0.01956 0.01981 -1.01447 D2 1.87917 0.00037 0.00000 0.00205 0.00214 1.88131 D3 -3.00118 0.00032 0.00000 0.01435 0.01456 -2.98662 D4 -0.08774 -0.00015 0.00000 -0.00317 -0.00311 -0.09084 D5 0.58422 0.00043 0.00000 0.01082 0.01090 0.59512 D6 -2.78552 -0.00004 0.00000 -0.00670 -0.00676 -2.79228 D7 0.90671 -0.00030 0.00000 -0.05837 -0.05818 0.84853 D8 3.02953 -0.00013 0.00000 -0.04699 -0.04677 2.98276 D9 -1.24466 0.00002 0.00000 -0.03948 -0.03932 -1.28398 D10 3.08407 -0.00015 0.00000 -0.06146 -0.06139 3.02268 D11 -1.07629 0.00003 0.00000 -0.05008 -0.04998 -1.12627 D12 0.93271 0.00018 0.00000 -0.04257 -0.04254 0.89017 D13 -1.20696 0.00014 0.00000 -0.05638 -0.05633 -1.26329 D14 0.91586 0.00031 0.00000 -0.04500 -0.04492 0.87094 D15 2.92486 0.00046 0.00000 -0.03749 -0.03748 2.88738 D16 -0.00183 0.00002 0.00000 0.00594 0.00592 0.00409 D17 2.91487 -0.00043 0.00000 0.00261 0.00251 2.91739 D18 -2.91642 0.00051 0.00000 0.02244 0.02251 -2.89391 D19 0.00028 0.00007 0.00000 0.01912 0.01911 0.01939 D20 1.02138 -0.00053 0.00000 -0.01167 -0.01188 1.00951 D21 2.98893 -0.00024 0.00000 -0.00037 -0.00046 2.98847 D22 -0.57777 -0.00035 0.00000 -0.00006 -0.00007 -0.57784 D23 -1.89435 -0.00006 0.00000 -0.00768 -0.00781 -1.90216 D24 0.07319 0.00023 0.00000 0.00362 0.00360 0.07680 D25 2.78968 0.00012 0.00000 0.00393 0.00399 2.79367 D26 -0.86268 0.00048 0.00000 -0.02451 -0.02442 -0.88709 D27 -2.97500 -0.00041 0.00000 -0.04534 -0.04521 -3.02022 D28 1.28997 -0.00019 0.00000 -0.04737 -0.04723 1.24274 D29 -3.04054 0.00020 0.00000 -0.02720 -0.02720 -3.06774 D30 1.13032 -0.00068 0.00000 -0.04803 -0.04799 1.08232 D31 -0.88789 -0.00047 0.00000 -0.05005 -0.05001 -0.93790 D32 1.24267 0.00051 0.00000 -0.01353 -0.01347 1.22919 D33 -0.86966 -0.00037 0.00000 -0.03436 -0.03427 -0.90393 D34 -2.88787 -0.00015 0.00000 -0.03638 -0.03629 -2.92416 D35 2.12821 -0.00082 0.00000 -0.00861 -0.00884 2.11937 D36 -1.41924 -0.00077 0.00000 -0.00535 -0.00553 -1.42477 D37 -0.02442 0.00002 0.00000 0.04719 0.04748 0.02306 D38 -1.80703 -0.00035 0.00000 0.02412 0.02426 -1.78276 D39 1.80376 0.00013 0.00000 0.02796 0.02799 1.83175 D40 1.74297 0.00073 0.00000 0.05002 0.05025 1.79322 D41 -0.03964 0.00035 0.00000 0.02694 0.02703 -0.01261 D42 -2.71204 0.00083 0.00000 0.03079 0.03076 -2.68128 D43 -1.82957 -0.00017 0.00000 0.04633 0.04665 -1.78292 D44 2.67101 -0.00054 0.00000 0.02326 0.02344 2.69444 D45 -0.00139 -0.00006 0.00000 0.02710 0.02717 0.02577 D46 -1.58558 -0.00086 0.00000 -0.00223 -0.00197 -1.58754 D47 1.96514 0.00014 0.00000 0.00832 0.00845 1.97359 D48 -0.83633 -0.00027 0.00000 -0.03496 -0.03496 -0.87130 Item Value Threshold Converged? Maximum Force 0.003784 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.095690 0.001800 NO RMS Displacement 0.028693 0.001200 NO Predicted change in Energy=-2.070323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907276 -1.280717 -0.024152 2 6 0 1.854879 -2.028204 1.123265 3 6 0 1.871512 -3.428334 1.098726 4 6 0 1.945863 -4.134094 -0.072986 5 6 0 3.829190 -3.342164 -0.928821 6 6 0 3.795825 -1.969457 -0.923909 7 1 0 2.036595 -0.216133 0.042765 8 1 0 1.444900 -1.619332 -0.927347 9 1 0 2.029421 -1.541570 2.065237 10 1 0 2.039597 -3.946524 2.024906 11 1 0 2.098386 -5.197523 -0.049546 12 1 0 1.494306 -3.773896 -0.974409 13 1 0 3.636427 -3.884685 -1.831850 14 1 0 4.413216 -3.855837 -0.193239 15 1 0 3.586613 -1.440134 -1.833892 16 1 0 4.372125 -1.431344 -0.200734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370419 0.000000 3 C 2.423714 1.400443 0.000000 4 C 2.854056 2.423648 1.369867 0.000000 5 C 2.960024 3.136153 2.819730 2.215069 0.000000 6 C 2.202395 2.821639 3.149977 2.971882 1.373121 7 H 1.074495 2.117570 3.385341 3.920720 3.732217 8 H 1.069679 2.130791 2.749447 2.702762 2.941596 9 H 2.109149 1.074517 2.125783 3.361571 3.930100 10 H 3.364918 2.127682 1.074515 2.108345 3.506051 11 H 3.921548 3.388121 2.121328 1.074567 2.685361 12 H 2.699902 2.752760 2.135319 1.070612 2.374901 13 H 3.610870 3.918308 3.451298 2.452308 1.070956 14 H 3.597161 3.408594 2.883088 2.485904 1.070526 15 H 2.474014 3.476997 3.936338 3.612516 2.120310 16 H 2.475752 2.906156 3.453930 3.634271 2.115685 6 7 8 9 10 6 C 0.000000 7 H 2.665238 0.000000 8 H 2.376857 1.805599 0.000000 9 H 3.498322 2.418103 3.050126 0.000000 10 H 3.960888 4.224300 3.805954 2.405314 0.000000 11 H 3.750496 4.982628 3.741795 4.224104 2.423181 12 H 2.924985 3.739839 2.155644 3.809078 3.053364 13 H 2.125526 4.419492 3.279136 4.822856 4.174716 14 H 2.115060 4.353329 3.788372 4.017340 3.249994 15 H 1.073323 2.724441 2.332567 4.199803 4.854438 16 H 1.069892 2.643999 3.021912 3.261140 4.089045 11 12 13 14 15 11 H 0.000000 12 H 1.801943 0.000000 13 H 2.695500 2.310013 0.000000 14 H 2.679404 3.022743 1.813637 0.000000 15 H 4.417769 3.250062 2.445059 3.034903 0.000000 16 H 4.401915 3.790510 3.036556 2.424853 1.812267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378585 -1.437292 0.487183 2 6 0 -1.268586 -0.738144 -0.285565 3 6 0 -1.315854 0.661496 -0.281586 4 6 0 -0.472446 1.415217 0.491138 5 6 0 1.502756 0.729181 -0.239931 6 6 0 1.550643 -0.642933 -0.218236 7 1 0 -0.276849 -2.498057 0.349466 8 1 0 -0.083183 -1.080983 1.451546 9 1 0 -1.786040 -1.254626 -1.073013 10 1 0 -1.881471 1.148722 -1.054419 11 1 0 -0.439637 2.481886 0.365297 12 1 0 -0.132572 1.074091 1.447343 13 1 0 1.976762 1.299244 0.532917 14 1 0 1.365199 1.235085 -1.173293 15 1 0 2.076442 -1.143464 0.572351 16 1 0 1.473788 -1.187051 -1.136222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4083273 3.6404678 2.3446683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3565387122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000728 -0.000337 -0.007387 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602943782 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.001009248 -0.001308892 0.002469399 2 6 0.000279345 -0.003977242 -0.000756493 3 6 -0.001248868 0.003704718 -0.001062923 4 6 -0.000929327 0.001696556 0.000869839 5 6 0.001131786 -0.000267408 0.002069026 6 6 0.001779681 -0.000457389 -0.001334085 7 1 -0.000056783 -0.000030851 -0.000572476 8 1 -0.000589354 -0.001016591 -0.000492295 9 1 -0.000294338 0.000143770 0.000060276 10 1 0.000577603 0.000093976 -0.000023481 11 1 0.000210237 0.000095153 0.000355806 12 1 -0.000832221 0.001390124 0.000767727 13 1 0.000997875 -0.000606120 -0.001785325 14 1 0.000216721 -0.001302400 -0.000837983 15 1 -0.000295223 0.000711403 0.000075239 16 1 0.000062116 0.001131193 0.000197748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977242 RMS 0.001222376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005404157 RMS 0.000863252 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07530 -0.00694 0.01065 0.01496 0.01622 Eigenvalues --- 0.01839 0.02076 0.02255 0.02414 0.02914 Eigenvalues --- 0.03180 0.03329 0.04049 0.04987 0.05162 Eigenvalues --- 0.05701 0.06239 0.06451 0.06889 0.07361 Eigenvalues --- 0.07757 0.09145 0.11161 0.14479 0.14910 Eigenvalues --- 0.17153 0.18615 0.19209 0.25547 0.30746 Eigenvalues --- 0.32228 0.33749 0.33996 0.34985 0.35964 Eigenvalues --- 0.36012 0.36517 0.37063 0.37139 0.56976 Eigenvalues --- 0.59046 0.644531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D44 1 0.54675 0.46335 -0.21219 -0.20326 0.19191 D5 D22 D25 A5 D39 1 -0.19040 0.17707 0.17129 -0.16815 -0.14359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03011 -0.10907 0.00118 -0.07530 2 R2 -0.48791 0.54675 -0.00084 -0.00694 3 R3 0.00510 0.00028 0.00111 0.01065 4 R4 0.00576 -0.02984 0.00065 0.01496 5 R5 -0.03356 0.08779 -0.00010 0.01622 6 R6 0.00247 0.00007 0.00016 0.01839 7 R7 0.02186 -0.10258 0.00002 0.02076 8 R8 0.00247 0.00021 -0.00025 0.02255 9 R9 -0.28275 0.46335 0.00001 0.02414 10 R10 0.00509 0.00263 -0.00011 0.02914 11 R11 -0.00553 0.00157 -0.00054 0.03180 12 R12 0.05973 -0.13892 0.00108 0.03329 13 R13 -0.01125 -0.00196 -0.00012 0.04049 14 R14 0.00369 -0.00703 0.00237 0.04987 15 R15 0.00324 -0.00360 0.00169 0.05162 16 R16 0.00379 -0.02426 0.00076 0.05701 17 R17 -0.09509 0.07283 -0.00066 0.06239 18 A1 0.02955 -0.01390 -0.00195 0.06451 19 A2 0.04346 0.02435 -0.00074 0.06889 20 A3 -0.01467 0.04203 0.00099 0.07361 21 A4 -0.02342 -0.01399 -0.00011 0.07757 22 A5 0.07639 -0.16815 0.00064 0.09145 23 A6 -0.06754 0.01437 -0.00089 0.11161 24 A7 0.05919 0.01925 -0.00115 0.14479 25 A8 -0.03593 -0.00224 -0.00015 0.14910 26 A9 -0.02209 -0.02097 -0.00102 0.17153 27 A10 0.05091 0.02970 0.00092 0.18615 28 A11 -0.02381 -0.02274 0.00027 0.19209 29 A12 -0.02370 -0.00520 -0.00061 0.25547 30 A13 -0.01358 0.00677 -0.00534 0.30746 31 A14 -0.07104 0.01934 0.00058 0.32228 32 A15 -0.04709 0.02743 0.00065 0.33749 33 A16 0.04746 0.00188 0.00064 0.33996 34 A17 0.08676 -0.13700 -0.00228 0.34985 35 A18 0.07493 0.00275 0.00012 0.35964 36 A19 0.03495 -0.02492 -0.00010 0.36012 37 A20 0.02974 -0.05108 0.00252 0.36517 38 A21 0.03841 -0.08753 -0.00033 0.37063 39 A22 -0.02886 0.04380 -0.00026 0.37139 40 A23 -0.00242 0.03414 -0.00209 0.56976 41 A24 -0.01253 -0.01192 -0.00057 0.59046 42 A25 0.07513 -0.00470 -0.00109 0.64453 43 A26 0.01961 -0.08128 0.000001000.00000 44 A27 0.00334 -0.13649 0.000001000.00000 45 A28 -0.03788 0.04680 0.000001000.00000 46 A29 0.00392 0.05872 0.000001000.00000 47 A30 -0.01236 -0.00838 0.000001000.00000 48 A31 -0.06182 0.13519 0.000001000.00000 49 A32 -0.00165 0.04761 0.000001000.00000 50 D1 0.11419 0.00876 0.000001000.00000 51 D2 0.11621 -0.01303 0.000001000.00000 52 D3 0.10215 0.02453 0.000001000.00000 53 D4 0.10417 0.00274 0.000001000.00000 54 D5 0.21995 -0.19040 0.000001000.00000 55 D6 0.22197 -0.21219 0.000001000.00000 56 D7 -0.11368 -0.02177 0.000001000.00000 57 D8 -0.12738 -0.00735 0.000001000.00000 58 D9 -0.13876 -0.02491 0.000001000.00000 59 D10 -0.06243 -0.00662 0.000001000.00000 60 D11 -0.07613 0.00780 0.000001000.00000 61 D12 -0.08751 -0.00976 0.000001000.00000 62 D13 -0.11508 -0.03068 0.000001000.00000 63 D14 -0.12877 -0.01625 0.000001000.00000 64 D15 -0.14016 -0.03382 0.000001000.00000 65 D16 -0.02517 -0.00232 0.000001000.00000 66 D17 -0.01150 0.00555 0.000001000.00000 67 D18 -0.02517 0.01682 0.000001000.00000 68 D19 -0.01150 0.02470 0.000001000.00000 69 D20 -0.11653 0.02361 0.000001000.00000 70 D21 -0.10005 0.03971 0.000001000.00000 71 D22 -0.20183 0.17707 0.000001000.00000 72 D23 -0.13037 0.01784 0.000001000.00000 73 D24 -0.11390 0.03394 0.000001000.00000 74 D25 -0.21568 0.17129 0.000001000.00000 75 D26 0.09202 0.01603 0.000001000.00000 76 D27 0.10342 -0.00483 0.000001000.00000 77 D28 0.11505 0.00873 0.000001000.00000 78 D29 0.15727 -0.00919 0.000001000.00000 79 D30 0.16867 -0.03006 0.000001000.00000 80 D31 0.18030 -0.01649 0.000001000.00000 81 D32 0.05911 0.01994 0.000001000.00000 82 D33 0.07051 -0.00092 0.000001000.00000 83 D34 0.08213 0.01264 0.000001000.00000 84 D35 0.02297 -0.08686 0.000001000.00000 85 D36 -0.10467 0.04668 0.000001000.00000 86 D37 0.01270 0.00118 0.000001000.00000 87 D38 -0.04329 0.08287 0.000001000.00000 88 D39 0.06904 -0.14359 0.000001000.00000 89 D40 0.05949 -0.05849 0.000001000.00000 90 D41 0.00351 0.02321 0.000001000.00000 91 D42 0.11584 -0.20326 0.000001000.00000 92 D43 -0.05740 0.11021 0.000001000.00000 93 D44 -0.11338 0.19191 0.000001000.00000 94 D45 -0.00106 -0.03456 0.000001000.00000 95 D46 -0.06462 0.03738 0.000001000.00000 96 D47 0.04562 -0.13587 0.000001000.00000 97 D48 0.10372 -0.07279 0.000001000.00000 RFO step: Lambda0=1.835829013D-05 Lambda=-7.05214138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08409367 RMS(Int)= 0.00538816 Iteration 2 RMS(Cart)= 0.00541350 RMS(Int)= 0.00197786 Iteration 3 RMS(Cart)= 0.00001343 RMS(Int)= 0.00197783 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00197783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58972 -0.00153 0.00000 -0.00115 -0.00118 2.58853 R2 4.16192 0.00141 0.00000 -0.01730 -0.01669 4.14523 R3 2.03050 -0.00007 0.00000 -0.00256 -0.00256 2.02794 R4 2.02140 0.00099 0.00000 0.01112 0.01112 2.03252 R5 2.64645 -0.00540 0.00000 -0.05775 -0.05625 2.59021 R6 2.03054 0.00007 0.00000 0.00046 0.00046 2.03100 R7 2.58867 -0.00163 0.00000 0.00176 0.00326 2.59193 R8 2.03054 0.00002 0.00000 0.00085 0.00085 2.03139 R9 4.18587 0.00079 0.00000 -0.06483 -0.06912 4.11675 R10 2.03064 -0.00006 0.00000 -0.00021 -0.00021 2.03043 R11 2.02316 -0.00002 0.00000 0.00166 0.00147 2.02464 R12 2.59482 0.00060 0.00000 0.02205 0.02082 2.61564 R13 2.02381 0.00076 0.00000 0.01522 0.01573 2.03954 R14 2.02300 0.00017 0.00000 0.00542 0.00542 2.02842 R15 2.02829 0.00034 0.00000 0.00407 0.00407 2.03236 R16 2.02180 0.00074 0.00000 0.00628 0.00628 2.02809 R17 4.36529 0.00141 0.00000 0.07370 0.07596 4.44125 A1 1.77651 0.00152 0.00000 0.04620 0.04775 1.82427 A2 2.08618 -0.00002 0.00000 0.00942 0.01043 2.09662 A3 2.11504 -0.00030 0.00000 -0.04597 -0.04815 2.06689 A4 1.80501 -0.00113 0.00000 -0.02851 -0.02833 1.77668 A5 1.49744 -0.00008 0.00000 0.01718 0.01711 1.51455 A6 2.00231 0.00014 0.00000 0.01947 0.01949 2.02180 A7 2.12963 -0.00072 0.00000 -0.03743 -0.03969 2.08994 A8 2.07232 0.00026 0.00000 0.01009 0.01145 2.08377 A9 2.05581 0.00056 0.00000 0.02641 0.02724 2.08304 A10 2.13025 -0.00038 0.00000 -0.02600 -0.02690 2.10335 A11 2.05884 0.00026 0.00000 0.01985 0.02015 2.07899 A12 2.07181 0.00018 0.00000 0.00720 0.00747 2.07929 A13 1.76444 0.00140 0.00000 0.00512 0.00428 1.76871 A14 2.09314 -0.00035 0.00000 -0.00200 -0.00198 2.09116 A15 2.12228 -0.00029 0.00000 -0.02054 -0.01971 2.10257 A16 1.81477 -0.00071 0.00000 -0.02689 -0.02664 1.78813 A17 1.48370 -0.00031 0.00000 0.01498 0.01299 1.49668 A18 1.99455 0.00046 0.00000 0.02539 0.02566 2.02022 A19 1.91279 -0.00113 0.00000 -0.03687 -0.04290 1.86990 A20 1.56244 0.00060 0.00000 -0.01045 -0.00988 1.55256 A21 1.59761 0.00023 0.00000 0.00279 0.00541 1.60302 A22 2.10026 -0.00076 0.00000 -0.02361 -0.02340 2.07685 A23 2.08344 0.00125 0.00000 0.06685 0.06756 2.15100 A24 2.02028 -0.00037 0.00000 -0.02672 -0.02746 1.99282 A25 1.91232 -0.00163 0.00000 -0.01455 -0.02068 1.89165 A26 1.59580 0.00041 0.00000 0.03685 0.03703 1.63282 A27 1.59926 0.00037 0.00000 -0.05854 -0.05248 1.54678 A28 2.08831 -0.00005 0.00000 -0.02415 -0.02231 2.06599 A29 2.08534 0.00098 0.00000 0.04460 0.04270 2.12804 A30 2.01531 -0.00056 0.00000 -0.00453 -0.00446 2.01085 A31 1.47592 0.00046 0.00000 -0.07265 -0.07401 1.40191 A32 1.39959 -0.00070 0.00000 -0.05131 -0.05550 1.34409 D1 -1.01447 -0.00097 0.00000 -0.00228 0.00032 -1.01414 D2 1.88131 -0.00042 0.00000 -0.00273 -0.00037 1.88095 D3 -2.98662 -0.00063 0.00000 -0.00382 -0.00382 -2.99045 D4 -0.09084 -0.00008 0.00000 -0.00428 -0.00451 -0.09536 D5 0.59512 -0.00020 0.00000 0.03588 0.03578 0.63090 D6 -2.79228 0.00035 0.00000 0.03543 0.03509 -2.75720 D7 0.84853 0.00051 0.00000 -0.11549 -0.11710 0.73143 D8 2.98276 0.00022 0.00000 -0.12947 -0.13091 2.85185 D9 -1.28398 -0.00031 0.00000 -0.13482 -0.13711 -1.42109 D10 3.02268 0.00068 0.00000 -0.09693 -0.09709 2.92559 D11 -1.12627 0.00039 0.00000 -0.11090 -0.11090 -1.23717 D12 0.89017 -0.00014 0.00000 -0.11625 -0.11710 0.77307 D13 -1.26329 0.00077 0.00000 -0.07376 -0.07433 -1.33762 D14 0.87094 0.00048 0.00000 -0.08774 -0.08815 0.78279 D15 2.88738 -0.00004 0.00000 -0.09308 -0.09435 2.79304 D16 0.00409 0.00003 0.00000 0.01365 0.01523 0.01931 D17 2.91739 0.00033 0.00000 0.02014 0.02003 2.93742 D18 -2.89391 -0.00047 0.00000 0.01618 0.01803 -2.87588 D19 0.01939 -0.00017 0.00000 0.02267 0.02283 0.04223 D20 1.00951 0.00089 0.00000 0.05609 0.05352 1.06302 D21 2.98847 0.00084 0.00000 0.02539 0.02263 3.01109 D22 -0.57784 0.00046 0.00000 0.03931 0.03970 -0.53814 D23 -1.90216 0.00058 0.00000 0.04801 0.04712 -1.85504 D24 0.07680 0.00053 0.00000 0.01730 0.01623 0.09303 D25 2.79367 0.00014 0.00000 0.03123 0.03331 2.82698 D26 -0.88709 -0.00053 0.00000 -0.18516 -0.18537 -1.07246 D27 -3.02022 0.00029 0.00000 -0.14735 -0.14862 3.11435 D28 1.24274 0.00065 0.00000 -0.12035 -0.12088 1.12186 D29 -3.06774 -0.00046 0.00000 -0.17408 -0.17425 3.04120 D30 1.08232 0.00037 0.00000 -0.13627 -0.13750 0.94482 D31 -0.93790 0.00072 0.00000 -0.10928 -0.10976 -1.04766 D32 1.22919 -0.00085 0.00000 -0.20336 -0.20299 1.02620 D33 -0.90393 -0.00003 0.00000 -0.16555 -0.16624 -1.07017 D34 -2.92416 0.00032 0.00000 -0.13856 -0.13850 -3.06266 D35 2.11937 0.00146 0.00000 0.06498 0.05852 2.17789 D36 -1.42477 0.00092 0.00000 0.07272 0.06922 -1.35555 D37 0.02306 0.00005 0.00000 0.17208 0.16828 0.19135 D38 -1.78276 0.00065 0.00000 0.14770 0.14678 -1.63598 D39 1.83175 -0.00008 0.00000 0.11138 0.10860 1.94036 D40 1.79322 -0.00033 0.00000 0.12295 0.11855 1.91177 D41 -0.01261 0.00028 0.00000 0.09856 0.09705 0.08444 D42 -2.68128 -0.00046 0.00000 0.06224 0.05887 -2.62241 D43 -1.78292 -0.00011 0.00000 0.15959 0.15860 -1.62431 D44 2.69444 0.00049 0.00000 0.13520 0.13710 2.83154 D45 0.02577 -0.00024 0.00000 0.09889 0.09892 0.12469 D46 -1.58754 0.00105 0.00000 0.10497 0.10549 -1.48205 D47 1.97359 0.00045 0.00000 0.04722 0.04604 2.01962 D48 -0.87130 0.00006 0.00000 -0.13661 -0.13362 -1.00492 Item Value Threshold Converged? Maximum Force 0.005404 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.318661 0.001800 NO RMS Displacement 0.085367 0.001200 NO Predicted change in Energy=-2.873706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930703 -1.316050 0.010406 2 6 0 1.873219 -2.055503 1.162030 3 6 0 1.868362 -3.424367 1.091719 4 6 0 1.943401 -4.059639 -0.121564 5 6 0 3.867030 -3.350475 -0.858147 6 6 0 3.777054 -1.974154 -0.974279 7 1 0 2.074652 -0.253722 0.059034 8 1 0 1.410028 -1.679327 -0.857789 9 1 0 2.061269 -1.577176 2.105932 10 1 0 2.014132 -3.994850 1.991079 11 1 0 2.060072 -5.127073 -0.159356 12 1 0 1.529672 -3.605268 -0.999206 13 1 0 3.732151 -3.959729 -1.738749 14 1 0 4.392275 -3.840615 -0.060615 15 1 0 3.496791 -1.558797 -1.925901 16 1 0 4.325319 -1.313205 -0.330582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369793 0.000000 3 C 2.370259 1.370678 0.000000 4 C 2.746790 2.380988 1.371589 0.000000 5 C 2.939835 3.119831 2.793225 2.178489 0.000000 6 C 2.193563 2.862695 3.164581 2.904936 1.384139 7 H 1.073139 2.122166 3.340956 3.812459 3.693740 8 H 1.075562 2.106115 2.656279 2.548018 2.971463 9 H 2.115766 1.074760 2.116118 3.337402 3.897578 10 H 3.332567 2.113823 1.074965 2.114820 3.459268 11 H 3.816995 3.348958 2.121591 1.074456 2.628631 12 H 2.533902 2.681555 2.125890 1.071392 2.355431 13 H 3.646066 3.936525 3.431016 2.413482 1.079279 14 H 3.526728 3.320712 2.805579 2.459405 1.073395 15 H 2.502167 3.523922 3.903609 3.452950 2.118322 16 H 2.418774 2.965079 3.537879 3.641446 2.153793 6 7 8 9 10 6 C 0.000000 7 H 2.631691 0.000000 8 H 2.388160 1.820615 0.000000 9 H 3.548127 2.437519 3.036147 0.000000 10 H 3.998056 4.210998 3.720570 2.420859 0.000000 11 H 3.681443 4.878263 3.577333 4.211092 2.430722 12 H 2.777027 3.556646 1.934828 3.746683 3.054224 13 H 2.128131 4.440024 3.371733 4.821823 4.106634 14 H 2.167245 4.272176 3.768348 3.905210 3.144647 15 H 1.075479 2.768694 2.347333 4.279806 4.845139 16 H 1.073217 2.517897 2.985116 3.336495 4.233547 11 12 13 14 15 11 H 0.000000 12 H 1.817295 0.000000 13 H 2.579345 2.350209 0.000000 14 H 2.665313 3.021728 1.807231 0.000000 15 H 4.232899 2.986028 2.419690 3.080240 0.000000 16 H 4.439172 3.676446 3.055958 2.542669 1.814337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436605 -1.387232 0.456874 2 6 0 -1.311689 -0.666156 -0.311638 3 6 0 -1.291575 0.703459 -0.261571 4 6 0 -0.386931 1.357999 0.534956 5 6 0 1.501020 0.683651 -0.317517 6 6 0 1.547345 -0.691737 -0.169184 7 1 0 -0.349647 -2.448342 0.322300 8 1 0 -0.190422 -1.017157 1.436299 9 1 0 -1.842913 -1.156469 -1.106939 10 1 0 -1.841083 1.261918 -0.997582 11 1 0 -0.298878 2.427228 0.476212 12 1 0 -0.043124 0.912030 1.446432 13 1 0 2.021910 1.304552 0.395223 14 1 0 1.291820 1.167961 -1.252319 15 1 0 2.036725 -1.095945 0.699019 16 1 0 1.486224 -1.355674 -1.010164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843565 3.6293382 2.3995627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9477677753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.002429 -0.002911 0.018306 Ang= -2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724266. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600324541 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.000274969 0.004588469 -0.008532454 2 6 0.004560319 0.014995934 0.004407860 3 6 -0.001345667 -0.016426360 0.003925438 4 6 0.006750287 -0.004625521 -0.003915385 5 6 -0.010542333 -0.005516320 -0.002224807 6 6 -0.004542507 -0.000057040 0.007680372 7 1 -0.001968851 0.000734755 -0.000988093 8 1 0.002458839 0.005827753 0.000735162 9 1 -0.000898699 -0.000342919 0.000011751 10 1 -0.000252191 -0.000248786 -0.000598790 11 1 -0.002198526 0.000070139 -0.000870809 12 1 -0.002255898 -0.004680681 0.001058113 13 1 0.002259472 0.002587225 0.002301762 14 1 0.003892548 0.006502221 -0.002137205 15 1 0.002649936 0.000362685 0.000515338 16 1 0.001708241 -0.003771554 -0.001368253 ------------------------------------------------------------------- Cartesian Forces: Max 0.016426360 RMS 0.004875778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021526151 RMS 0.003276837 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07555 -0.00209 0.01076 0.01518 0.01622 Eigenvalues --- 0.01832 0.02086 0.02264 0.02407 0.02899 Eigenvalues --- 0.03173 0.03490 0.04053 0.05035 0.05486 Eigenvalues --- 0.05905 0.06255 0.06776 0.06896 0.07338 Eigenvalues --- 0.07809 0.09132 0.11102 0.14514 0.14865 Eigenvalues --- 0.17109 0.18602 0.19203 0.25399 0.31651 Eigenvalues --- 0.32018 0.33792 0.33999 0.35099 0.35963 Eigenvalues --- 0.36011 0.36752 0.37064 0.37141 0.57063 Eigenvalues --- 0.58934 0.645011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.54566 0.46739 -0.21402 -0.21142 -0.19207 D44 A5 D22 D25 D39 1 0.18012 -0.17176 0.17101 0.16653 -0.15909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03405 -0.11341 -0.00410 -0.07555 2 R2 -0.49312 0.54566 -0.00079 -0.00209 3 R3 0.00521 0.00042 0.00200 0.01076 4 R4 0.00473 -0.03012 0.00115 0.01518 5 R5 -0.02926 0.08761 -0.00054 0.01622 6 R6 0.00236 0.00008 0.00008 0.01832 7 R7 0.01749 -0.09997 -0.00109 0.02086 8 R8 0.00233 0.00020 0.00082 0.02264 9 R9 -0.27102 0.46739 0.00036 0.02407 10 R10 0.00500 0.00261 -0.00080 0.02899 11 R11 -0.00897 0.00265 0.00009 0.03173 12 R12 0.05598 -0.13791 -0.00360 0.03490 13 R13 -0.01824 -0.00263 0.00180 0.04053 14 R14 0.00313 -0.00727 -0.00097 0.05035 15 R15 0.00280 -0.00372 0.00442 0.05486 16 R16 0.00315 -0.02423 0.00658 0.05905 17 R17 -0.10259 0.06561 0.00000 0.06255 18 A1 0.02415 -0.02219 0.00982 0.06776 19 A2 0.04122 0.02800 0.00125 0.06896 20 A3 -0.01212 0.05118 -0.00227 0.07338 21 A4 -0.02216 -0.01203 0.00571 0.07809 22 A5 0.07816 -0.17176 -0.00065 0.09132 23 A6 -0.07020 0.01341 0.00090 0.11102 24 A7 0.06613 0.01648 0.00399 0.14514 25 A8 -0.03890 -0.00077 0.00056 0.14865 26 A9 -0.02595 -0.01989 0.00168 0.17109 27 A10 0.04884 0.03455 -0.00304 0.18602 28 A11 -0.02281 -0.02567 -0.00201 0.19203 29 A12 -0.02223 -0.00734 0.00057 0.25399 30 A13 -0.01182 0.00746 -0.01923 0.31651 31 A14 -0.06937 0.01667 -0.00259 0.32018 32 A15 -0.05103 0.03337 -0.00465 0.33792 33 A16 0.04766 0.00411 -0.00134 0.33999 34 A17 0.08744 -0.13923 0.00916 0.35099 35 A18 0.07680 -0.00182 -0.00032 0.35963 36 A19 0.03581 -0.02041 0.00014 0.36011 37 A20 0.02748 -0.04520 -0.01210 0.36752 38 A21 0.03977 -0.08895 0.00130 0.37064 39 A22 -0.01991 0.03729 0.00165 0.37141 40 A23 -0.00905 0.03008 0.00861 0.57063 41 A24 -0.01023 -0.01112 -0.00127 0.58934 42 A25 0.07657 0.00066 0.00744 0.64501 43 A26 0.02310 -0.08845 0.000001000.00000 44 A27 -0.00118 -0.12714 0.000001000.00000 45 A28 -0.03805 0.04703 0.000001000.00000 46 A29 0.00676 0.04955 0.000001000.00000 47 A30 -0.01088 -0.01065 0.000001000.00000 48 A31 -0.05400 0.14098 0.000001000.00000 49 A32 0.00724 0.05016 0.000001000.00000 50 D1 0.11141 0.00703 0.000001000.00000 51 D2 0.11350 -0.01492 0.000001000.00000 52 D3 0.09978 0.02395 0.000001000.00000 53 D4 0.10186 0.00200 0.000001000.00000 54 D5 0.21326 -0.19207 0.000001000.00000 55 D6 0.21535 -0.21402 0.000001000.00000 56 D7 -0.10027 -0.01211 0.000001000.00000 57 D8 -0.11067 0.00147 0.000001000.00000 58 D9 -0.12158 -0.01672 0.000001000.00000 59 D10 -0.05361 0.00388 0.000001000.00000 60 D11 -0.06402 0.01746 0.000001000.00000 61 D12 -0.07493 -0.00073 0.000001000.00000 62 D13 -0.11022 -0.01803 0.000001000.00000 63 D14 -0.12063 -0.00445 0.000001000.00000 64 D15 -0.13154 -0.02264 0.000001000.00000 65 D16 -0.02836 -0.00440 0.000001000.00000 66 D17 -0.01196 0.00240 0.000001000.00000 67 D18 -0.02861 0.01484 0.000001000.00000 68 D19 -0.01221 0.02163 0.000001000.00000 69 D20 -0.11399 0.01836 0.000001000.00000 70 D21 -0.09408 0.03600 0.000001000.00000 71 D22 -0.19904 0.17101 0.000001000.00000 72 D23 -0.13031 0.01388 0.000001000.00000 73 D24 -0.11041 0.03153 0.000001000.00000 74 D25 -0.21537 0.16653 0.000001000.00000 75 D26 0.11151 0.02763 0.000001000.00000 76 D27 0.11742 0.00703 0.000001000.00000 77 D28 0.12713 0.01889 0.000001000.00000 78 D29 0.17364 0.00472 0.000001000.00000 79 D30 0.17955 -0.01589 0.000001000.00000 80 D31 0.18926 -0.00403 0.000001000.00000 81 D32 0.07559 0.03562 0.000001000.00000 82 D33 0.08150 0.01501 0.000001000.00000 83 D34 0.09121 0.02687 0.000001000.00000 84 D35 0.02632 -0.09357 0.000001000.00000 85 D36 -0.10584 0.03992 0.000001000.00000 86 D37 0.01017 -0.02148 0.000001000.00000 87 D38 -0.04934 0.06458 0.000001000.00000 88 D39 0.06478 -0.15909 0.000001000.00000 89 D40 0.05727 -0.07381 0.000001000.00000 90 D41 -0.00223 0.01225 0.000001000.00000 91 D42 0.11188 -0.21142 0.000001000.00000 92 D43 -0.06368 0.09406 0.000001000.00000 93 D44 -0.12319 0.18012 0.000001000.00000 94 D45 -0.00907 -0.04355 0.000001000.00000 95 D46 -0.06337 0.02384 0.000001000.00000 96 D47 0.04652 -0.13728 0.000001000.00000 97 D48 0.11461 -0.06892 0.000001000.00000 RFO step: Lambda0=2.219635679D-04 Lambda=-6.02859887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.06897116 RMS(Int)= 0.00326977 Iteration 2 RMS(Cart)= 0.00339055 RMS(Int)= 0.00110129 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00110128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58853 0.00825 0.00000 0.00229 0.00320 2.59173 R2 4.14523 -0.00217 0.00000 0.12178 0.12226 4.26749 R3 2.02794 0.00042 0.00000 0.00252 0.00252 2.03046 R4 2.03252 -0.00375 0.00000 -0.01729 -0.01729 2.01523 R5 2.59021 0.02153 0.00000 0.07129 0.07169 2.66189 R6 2.03100 -0.00030 0.00000 -0.00033 -0.00033 2.03067 R7 2.59193 0.00431 0.00000 -0.00225 -0.00276 2.58917 R8 2.03139 -0.00040 0.00000 -0.00187 -0.00187 2.02952 R9 4.11675 -0.00146 0.00000 -0.01407 -0.01398 4.10277 R10 2.03043 -0.00028 0.00000 -0.00017 -0.00017 2.03026 R11 2.02464 -0.00161 0.00000 -0.00590 -0.00574 2.01890 R12 2.61564 0.00030 0.00000 -0.02149 -0.02202 2.59362 R13 2.03954 -0.00164 0.00000 -0.00535 -0.00543 2.03411 R14 2.02842 -0.00265 0.00000 -0.00608 -0.00608 2.02235 R15 2.03236 -0.00101 0.00000 -0.00408 -0.00408 2.02828 R16 2.02809 -0.00227 0.00000 -0.00785 -0.00785 2.02024 R17 4.44125 -0.00073 0.00000 0.13703 0.13631 4.57756 A1 1.82427 -0.00724 0.00000 -0.04681 -0.04720 1.77707 A2 2.09662 0.00064 0.00000 -0.00985 -0.00996 2.08666 A3 2.06689 0.00276 0.00000 0.06817 0.06583 2.13272 A4 1.77668 0.00520 0.00000 0.05648 0.05662 1.83329 A5 1.51455 0.00031 0.00000 -0.06853 -0.06469 1.44986 A6 2.02180 -0.00254 0.00000 -0.03101 -0.03041 1.99139 A7 2.08994 0.00375 0.00000 0.05086 0.05166 2.14160 A8 2.08377 -0.00142 0.00000 -0.01513 -0.01591 2.06786 A9 2.08304 -0.00245 0.00000 -0.03299 -0.03317 2.04988 A10 2.10335 0.00035 0.00000 0.01135 0.01067 2.11402 A11 2.07899 -0.00009 0.00000 -0.01682 -0.01687 2.06212 A12 2.07929 -0.00057 0.00000 0.00087 0.00148 2.08076 A13 1.76871 -0.00386 0.00000 -0.03805 -0.03686 1.73185 A14 2.09116 0.00156 0.00000 0.01586 0.01639 2.10754 A15 2.10257 -0.00026 0.00000 -0.00573 -0.00625 2.09632 A16 1.78813 0.00236 0.00000 0.02588 0.02613 1.81426 A17 1.49668 0.00180 0.00000 0.04678 0.04641 1.54310 A18 2.02022 -0.00144 0.00000 -0.02381 -0.02471 1.99550 A19 1.86990 0.00367 0.00000 0.02395 0.02167 1.89156 A20 1.55256 -0.00105 0.00000 -0.01053 -0.01072 1.54183 A21 1.60302 0.00139 0.00000 0.05740 0.06098 1.66400 A22 2.07685 0.00233 0.00000 0.03244 0.03254 2.10939 A23 2.15100 -0.00528 0.00000 -0.08320 -0.08435 2.06665 A24 1.99282 0.00152 0.00000 0.02647 0.02554 2.01837 A25 1.89165 0.00630 0.00000 0.01191 0.00959 1.90123 A26 1.63282 -0.00288 0.00000 0.01060 0.01222 1.64504 A27 1.54678 0.00002 0.00000 -0.02009 -0.02042 1.52637 A28 2.06599 0.00093 0.00000 0.02149 0.02105 2.08705 A29 2.12804 -0.00324 0.00000 -0.02732 -0.02669 2.10135 A30 2.01085 0.00075 0.00000 0.00455 0.00456 2.01541 A31 1.40191 -0.00146 0.00000 -0.08018 -0.07945 1.32246 A32 1.34409 0.00125 0.00000 -0.02463 -0.02521 1.31888 D1 -1.01414 0.00307 0.00000 0.04929 0.04943 -0.96471 D2 1.88095 0.00222 0.00000 0.05710 0.05687 1.93782 D3 -2.99045 0.00149 0.00000 0.01743 0.01771 -2.97274 D4 -0.09536 0.00064 0.00000 0.02524 0.02515 -0.07021 D5 0.63090 0.00019 0.00000 -0.03715 -0.03872 0.59218 D6 -2.75720 -0.00066 0.00000 -0.02934 -0.03128 -2.78847 D7 0.73143 -0.00068 0.00000 -0.12745 -0.12553 0.60590 D8 2.85185 0.00084 0.00000 -0.09622 -0.09422 2.75763 D9 -1.42109 0.00158 0.00000 -0.09279 -0.09092 -1.51202 D10 2.92559 -0.00074 0.00000 -0.13279 -0.13254 2.79305 D11 -1.23717 0.00078 0.00000 -0.10155 -0.10123 -1.33840 D12 0.77307 0.00153 0.00000 -0.09812 -0.09793 0.67514 D13 -1.33762 -0.00307 0.00000 -0.17636 -0.17756 -1.51518 D14 0.78279 -0.00155 0.00000 -0.14513 -0.14624 0.63655 D15 2.79304 -0.00080 0.00000 -0.14169 -0.14295 2.65009 D16 0.01931 0.00026 0.00000 0.01228 0.01010 0.02941 D17 2.93742 -0.00141 0.00000 -0.01110 -0.01265 2.92476 D18 -2.87588 0.00097 0.00000 0.00195 0.00045 -2.87543 D19 0.04223 -0.00071 0.00000 -0.02143 -0.02230 0.01992 D20 1.06302 -0.00285 0.00000 0.00317 0.00245 1.06547 D21 3.01109 -0.00193 0.00000 0.01567 0.01590 3.02699 D22 -0.53814 -0.00262 0.00000 -0.02817 -0.02900 -0.56714 D23 -1.85504 -0.00124 0.00000 0.02880 0.02774 -1.82730 D24 0.09303 -0.00031 0.00000 0.04130 0.04119 0.13422 D25 2.82698 -0.00101 0.00000 -0.00254 -0.00371 2.82327 D26 -1.07246 0.00293 0.00000 -0.07255 -0.07178 -1.14424 D27 3.11435 0.00025 0.00000 -0.10702 -0.10610 3.00825 D28 1.12186 -0.00124 0.00000 -0.13290 -0.13127 0.99059 D29 3.04120 0.00184 0.00000 -0.08475 -0.08461 2.95659 D30 0.94482 -0.00084 0.00000 -0.11922 -0.11893 0.82589 D31 -1.04766 -0.00233 0.00000 -0.14510 -0.14410 -1.19177 D32 1.02620 0.00288 0.00000 -0.07074 -0.07149 0.95471 D33 -1.07017 0.00020 0.00000 -0.10521 -0.10581 -1.17599 D34 -3.06266 -0.00129 0.00000 -0.13109 -0.13098 3.08954 D35 2.17789 -0.00367 0.00000 -0.00021 -0.00016 2.17773 D36 -1.35555 -0.00368 0.00000 -0.03366 -0.03340 -1.38895 D37 0.19135 -0.00131 0.00000 0.10235 0.10378 0.29513 D38 -1.63598 -0.00226 0.00000 0.07114 0.07145 -1.56453 D39 1.94036 0.00162 0.00000 0.07298 0.07289 2.01325 D40 1.91177 0.00057 0.00000 0.11697 0.11786 2.02963 D41 0.08444 -0.00038 0.00000 0.08575 0.08553 0.16997 D42 -2.62241 0.00350 0.00000 0.08759 0.08697 -2.53544 D43 -1.62431 -0.00332 0.00000 0.05041 0.05314 -1.57117 D44 2.83154 -0.00427 0.00000 0.01920 0.02081 2.85236 D45 0.12469 -0.00039 0.00000 0.02104 0.02225 0.14695 D46 -1.48205 -0.00444 0.00000 -0.01239 -0.01277 -1.49482 D47 2.01962 0.00064 0.00000 0.07281 0.07435 2.09398 D48 -1.00492 0.00035 0.00000 -0.07230 -0.07225 -1.07717 Item Value Threshold Converged? Maximum Force 0.021526 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.312908 0.001800 NO RMS Displacement 0.068954 0.001200 NO Predicted change in Energy=-3.733632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913272 -1.247017 0.041925 2 6 0 1.875114 -2.055678 1.148987 3 6 0 1.869282 -3.461748 1.064584 4 6 0 1.936473 -4.098820 -0.146562 5 6 0 3.861071 -3.356753 -0.823982 6 6 0 3.758264 -2.002091 -1.019018 7 1 0 2.073090 -0.191300 0.161970 8 1 0 1.435295 -1.513743 -0.873300 9 1 0 2.072537 -1.617965 2.110321 10 1 0 2.042687 -4.024010 1.963035 11 1 0 2.037204 -5.167093 -0.200540 12 1 0 1.494004 -3.654115 -1.011340 13 1 0 3.797650 -4.040317 -1.653057 14 1 0 4.408232 -3.708769 0.025715 15 1 0 3.457826 -1.626237 -1.978438 16 1 0 4.324131 -1.324294 -0.416286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371487 0.000000 3 C 2.439837 1.408613 0.000000 4 C 2.858120 2.420050 1.370127 0.000000 5 C 2.999117 3.086977 2.746803 2.171092 0.000000 6 C 2.258259 2.872171 3.168635 2.911421 1.372486 7 H 1.074472 2.118797 3.398835 3.922062 3.766838 8 H 1.066415 2.139340 2.781809 2.731657 3.046885 9 H 2.107423 1.074584 2.129417 3.356587 3.851282 10 H 3.379216 2.136606 1.073975 2.113593 3.393997 11 H 3.929522 3.395349 2.130008 1.074368 2.644333 12 H 2.660690 2.714269 2.118324 1.068355 2.393018 13 H 3.771786 3.935275 3.382147 2.395189 1.076405 14 H 3.505042 3.226630 2.754367 2.508269 1.070180 15 H 2.571249 3.531314 3.892628 3.432776 2.118977 16 H 2.455233 2.997112 3.576027 3.670375 2.124036 6 7 8 9 10 6 C 0.000000 7 H 2.741077 0.000000 8 H 2.378215 1.796502 0.000000 9 H 3.575190 2.414838 3.052692 0.000000 10 H 3.990488 4.234905 3.836034 2.410733 0.000000 11 H 3.694481 4.989109 3.763225 4.235284 2.446983 12 H 2.802876 3.701767 2.145622 3.771654 3.047094 13 H 2.134929 4.591662 3.545747 4.796542 4.019487 14 H 2.103966 4.224221 3.803252 3.764640 3.073823 15 H 1.073321 2.925385 2.307513 4.317064 4.825675 16 H 1.069064 2.585583 2.930892 3.397007 4.260823 11 12 13 14 15 11 H 0.000000 12 H 1.800435 0.000000 13 H 2.545309 2.422342 0.000000 14 H 2.792789 3.093735 1.816868 0.000000 15 H 4.209126 2.983984 2.459499 3.042506 0.000000 16 H 4.477017 3.713727 3.030440 2.426553 1.811621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540865 -1.438461 0.434634 2 6 0 -1.330964 -0.605757 -0.315914 3 6 0 -1.234452 0.798037 -0.250799 4 6 0 -0.308197 1.407672 0.553966 5 6 0 1.504764 0.613896 -0.338630 6 6 0 1.531922 -0.742357 -0.129926 7 1 0 -0.544320 -2.494291 0.235385 8 1 0 -0.218858 -1.182059 1.418408 9 1 0 -1.887916 -1.026614 -1.132869 10 1 0 -1.734704 1.375861 -1.005310 11 1 0 -0.168149 2.472380 0.521542 12 1 0 -0.017635 0.953324 1.476205 13 1 0 2.069050 1.280710 0.290328 14 1 0 1.295841 0.973229 -1.324792 15 1 0 1.991576 -1.132676 0.757986 16 1 0 1.481871 -1.418045 -0.956872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913372 3.6519079 2.3596129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4083742550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.002737 0.001581 0.024530 Ang= -2.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724166. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600793647 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484715 -0.003552959 0.005537313 2 6 0.000095973 -0.006571373 -0.002401443 3 6 -0.001177879 0.010228450 -0.001234658 4 6 -0.003004075 0.001012894 0.004162266 5 6 0.001770070 0.001028917 -0.003630111 6 6 0.002484745 -0.000261722 -0.001171438 7 1 0.000674742 -0.000165232 0.000159744 8 1 -0.002042870 -0.003278231 -0.001940319 9 1 -0.000197238 0.000234571 0.000108291 10 1 -0.000246814 0.000040776 0.000195467 11 1 0.001040622 0.000091101 0.001502268 12 1 0.000066989 0.000679310 -0.002535227 13 1 -0.000854008 0.001929330 0.001440922 14 1 0.001384945 -0.002817118 -0.000938624 15 1 0.000820930 0.000793352 -0.000620025 16 1 -0.000331416 0.000607935 0.001365574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010228450 RMS 0.002513743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011268078 RMS 0.001692030 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07587 -0.00039 0.01075 0.01512 0.01631 Eigenvalues --- 0.01834 0.02075 0.02266 0.02412 0.02901 Eigenvalues --- 0.03181 0.03513 0.04049 0.04993 0.05487 Eigenvalues --- 0.06014 0.06255 0.06897 0.06985 0.07405 Eigenvalues --- 0.07898 0.09164 0.11042 0.14546 0.14912 Eigenvalues --- 0.17087 0.18661 0.19222 0.25029 0.31744 Eigenvalues --- 0.32302 0.33813 0.34008 0.35274 0.35964 Eigenvalues --- 0.36012 0.37050 0.37131 0.37388 0.57206 Eigenvalues --- 0.58997 0.645561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.55374 0.46129 -0.21717 -0.20205 -0.19789 D44 D22 A5 D25 D39 1 0.18077 0.16847 -0.16768 0.16502 -0.15300 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03217 -0.11605 0.00231 -0.07587 2 R2 -0.50746 0.55374 0.00248 -0.00039 3 R3 0.00492 0.00062 0.00045 0.01075 4 R4 0.00602 -0.03015 -0.00021 0.01512 5 R5 -0.03846 0.08953 0.00058 0.01631 6 R6 0.00233 0.00018 -0.00058 0.01834 7 R7 0.01424 -0.09531 0.00005 0.02075 8 R8 0.00242 0.00021 0.00024 0.02266 9 R9 -0.26190 0.46129 -0.00036 0.02412 10 R10 0.00493 0.00263 -0.00029 0.02901 11 R11 -0.01015 0.00327 0.00073 0.03181 12 R12 0.05901 -0.14063 0.00026 0.03513 13 R13 -0.02145 -0.00326 0.00001 0.04049 14 R14 0.00352 -0.00695 0.00042 0.04993 15 R15 0.00305 -0.00368 -0.00033 0.05487 16 R16 0.00369 -0.02411 -0.00142 0.06014 17 R17 -0.11414 0.08064 0.00106 0.06255 18 A1 0.02513 -0.01943 0.00028 0.06897 19 A2 0.04104 0.02689 -0.00122 0.06985 20 A3 -0.00858 0.04020 0.00149 0.07405 21 A4 -0.02503 -0.01209 -0.00178 0.07898 22 A5 0.08011 -0.16768 -0.00018 0.09164 23 A6 -0.06889 0.01134 -0.00113 0.11042 24 A7 0.06149 0.01560 -0.00194 0.14546 25 A8 -0.03728 0.00007 -0.00062 0.14912 26 A9 -0.02348 -0.01904 -0.00027 0.17087 27 A10 0.04383 0.03908 0.00135 0.18661 28 A11 -0.01965 -0.02851 -0.00146 0.19222 29 A12 -0.01960 -0.00894 0.00291 0.25029 30 A13 -0.00845 0.00987 -0.00008 0.31744 31 A14 -0.07075 0.01686 0.00767 0.32302 32 A15 -0.05534 0.03371 0.00138 0.33813 33 A16 0.04670 0.00281 0.00124 0.34008 34 A17 0.08334 -0.13720 -0.00447 0.35274 35 A18 0.07776 0.00063 0.00035 0.35964 36 A19 0.03373 -0.02342 0.00019 0.36012 37 A20 0.02484 -0.04140 0.00146 0.37050 38 A21 0.03928 -0.08771 0.00162 0.37131 39 A22 -0.02327 0.04113 0.01040 0.37388 40 A23 -0.00540 0.03013 -0.00391 0.57206 41 A24 -0.01560 -0.00553 0.00210 0.58997 42 A25 0.07622 -0.00380 -0.00459 0.64556 43 A26 0.02471 -0.08658 0.000001000.00000 44 A27 -0.00256 -0.12676 0.000001000.00000 45 A28 -0.04454 0.05214 0.000001000.00000 46 A29 0.01372 0.04566 0.000001000.00000 47 A30 -0.01130 -0.01070 0.000001000.00000 48 A31 -0.04667 0.13192 0.000001000.00000 49 A32 0.01049 0.04565 0.000001000.00000 50 D1 0.10580 0.00720 0.000001000.00000 51 D2 0.10567 -0.01207 0.000001000.00000 52 D3 0.09860 0.02307 0.000001000.00000 53 D4 0.09847 0.00379 0.000001000.00000 54 D5 0.21585 -0.19789 0.000001000.00000 55 D6 0.21572 -0.21717 0.000001000.00000 56 D7 -0.08637 -0.02707 0.000001000.00000 57 D8 -0.10021 -0.01052 0.000001000.00000 58 D9 -0.11204 -0.02780 0.000001000.00000 59 D10 -0.03928 -0.01142 0.000001000.00000 60 D11 -0.05311 0.00513 0.000001000.00000 61 D12 -0.06494 -0.01215 0.000001000.00000 62 D13 -0.09094 -0.03976 0.000001000.00000 63 D14 -0.10477 -0.02321 0.000001000.00000 64 D15 -0.11661 -0.04049 0.000001000.00000 65 D16 -0.02992 -0.00462 0.000001000.00000 66 D17 -0.01192 0.00138 0.000001000.00000 67 D18 -0.02786 0.01207 0.000001000.00000 68 D19 -0.00986 0.01807 0.000001000.00000 69 D20 -0.11279 0.02007 0.000001000.00000 70 D21 -0.09078 0.03765 0.000001000.00000 71 D22 -0.19455 0.16847 0.000001000.00000 72 D23 -0.13110 0.01662 0.000001000.00000 73 D24 -0.10909 0.03419 0.000001000.00000 74 D25 -0.21286 0.16502 0.000001000.00000 75 D26 0.11764 0.01786 0.000001000.00000 76 D27 0.12734 -0.00651 0.000001000.00000 77 D28 0.14028 0.00387 0.000001000.00000 78 D29 0.18129 -0.00577 0.000001000.00000 79 D30 0.19099 -0.03014 0.000001000.00000 80 D31 0.20393 -0.01976 0.000001000.00000 81 D32 0.07527 0.02911 0.000001000.00000 82 D33 0.08497 0.00474 0.000001000.00000 83 D34 0.09791 0.01511 0.000001000.00000 84 D35 0.03094 -0.09231 0.000001000.00000 85 D36 -0.10065 0.03391 0.000001000.00000 86 D37 0.00882 -0.01345 0.000001000.00000 87 D38 -0.05188 0.07123 0.000001000.00000 88 D39 0.06069 -0.15300 0.000001000.00000 89 D40 0.05186 -0.06250 0.000001000.00000 90 D41 -0.00885 0.02218 0.000001000.00000 91 D42 0.10373 -0.20205 0.000001000.00000 92 D43 -0.05988 0.09609 0.000001000.00000 93 D44 -0.12058 0.18077 0.000001000.00000 94 D45 -0.00801 -0.04346 0.000001000.00000 95 D46 -0.05828 0.03017 0.000001000.00000 96 D47 0.04791 -0.13275 0.000001000.00000 97 D48 0.11549 -0.07925 0.000001000.00000 RFO step: Lambda0=7.052407561D-05 Lambda=-3.15580679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09904748 RMS(Int)= 0.00682347 Iteration 2 RMS(Cart)= 0.00712254 RMS(Int)= 0.00245329 Iteration 3 RMS(Cart)= 0.00002196 RMS(Int)= 0.00245322 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00245322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59173 -0.00496 0.00000 -0.00234 -0.00178 2.58995 R2 4.26749 0.00178 0.00000 -0.06646 -0.06541 4.20208 R3 2.03046 -0.00004 0.00000 -0.00014 -0.00014 2.03032 R4 2.01523 0.00340 0.00000 0.00221 0.00221 2.01744 R5 2.66189 -0.01127 0.00000 -0.00719 -0.00627 2.65562 R6 2.03067 0.00016 0.00000 -0.00031 -0.00031 2.03035 R7 2.58917 -0.00114 0.00000 -0.00252 -0.00212 2.58704 R8 2.02952 0.00010 0.00000 0.00044 0.00044 2.02996 R9 4.10277 0.00281 0.00000 0.06993 0.06527 4.16804 R10 2.03026 -0.00007 0.00000 0.00000 0.00000 2.03026 R11 2.01890 0.00186 0.00000 -0.00193 -0.00132 2.01757 R12 2.59362 -0.00104 0.00000 0.00215 0.00127 2.59489 R13 2.03411 -0.00287 0.00000 -0.00315 -0.00244 2.03167 R14 2.02235 0.00089 0.00000 -0.00135 -0.00135 2.02100 R15 2.02828 0.00060 0.00000 -0.00021 -0.00021 2.02808 R16 2.02024 0.00098 0.00000 0.00057 0.00057 2.02081 R17 4.57756 0.00072 0.00000 -0.13220 -0.13001 4.44755 A1 1.77707 0.00411 0.00000 -0.00181 -0.00324 1.77382 A2 2.08666 -0.00091 0.00000 0.00659 0.00689 2.09355 A3 2.13272 -0.00068 0.00000 -0.01425 -0.01470 2.11802 A4 1.83329 -0.00246 0.00000 -0.02021 -0.01785 1.81544 A5 1.44986 -0.00079 0.00000 0.03387 0.03272 1.48258 A6 1.99139 0.00115 0.00000 0.00262 0.00287 1.99426 A7 2.14160 -0.00156 0.00000 -0.00945 -0.01090 2.13070 A8 2.06786 0.00063 0.00000 0.00449 0.00533 2.07319 A9 2.04988 0.00102 0.00000 0.00457 0.00483 2.05471 A10 2.11402 -0.00011 0.00000 0.00940 0.00765 2.12167 A11 2.06212 0.00001 0.00000 -0.00132 -0.00100 2.06112 A12 2.08076 0.00019 0.00000 -0.00478 -0.00400 2.07676 A13 1.73185 0.00248 0.00000 0.02866 0.02850 1.76036 A14 2.10754 -0.00081 0.00000 -0.01008 -0.01000 2.09755 A15 2.09632 0.00026 0.00000 0.01294 0.01394 2.11027 A16 1.81426 -0.00103 0.00000 -0.00617 -0.00586 1.80840 A17 1.54310 -0.00143 0.00000 -0.03267 -0.03560 1.50750 A18 1.99550 0.00051 0.00000 0.00106 0.00110 1.99660 A19 1.89156 -0.00166 0.00000 0.02352 0.01435 1.90591 A20 1.54183 0.00090 0.00000 0.02218 0.02376 1.56559 A21 1.66400 0.00003 0.00000 -0.05480 -0.05024 1.61376 A22 2.10939 -0.00033 0.00000 -0.01547 -0.01401 2.09539 A23 2.06665 0.00138 0.00000 0.01687 0.01779 2.08444 A24 2.01837 -0.00077 0.00000 0.00148 0.00073 2.01910 A25 1.90123 -0.00306 0.00000 0.02160 0.01190 1.91313 A26 1.64504 0.00121 0.00000 -0.04927 -0.04649 1.59855 A27 1.52637 0.00110 0.00000 0.04720 0.05232 1.57868 A28 2.08705 -0.00005 0.00000 0.00200 0.00312 2.09017 A29 2.10135 0.00073 0.00000 -0.00672 -0.00731 2.09404 A30 2.01541 -0.00031 0.00000 -0.00382 -0.00363 2.01178 A31 1.32246 0.00098 0.00000 0.11197 0.11200 1.43445 A32 1.31888 0.00030 0.00000 0.06097 0.05537 1.37425 D1 -0.96471 -0.00134 0.00000 -0.04255 -0.03863 -1.00334 D2 1.93782 -0.00072 0.00000 -0.04375 -0.04149 1.89633 D3 -2.97274 -0.00078 0.00000 -0.01920 -0.01732 -2.99006 D4 -0.07021 -0.00016 0.00000 -0.02040 -0.02018 -0.09039 D5 0.59218 0.00016 0.00000 -0.00594 -0.00463 0.58756 D6 -2.78847 0.00078 0.00000 -0.00715 -0.00749 -2.79596 D7 0.60590 0.00075 0.00000 0.19603 0.19609 0.80198 D8 2.75763 0.00030 0.00000 0.18240 0.18203 2.93966 D9 -1.51202 0.00004 0.00000 0.18214 0.18071 -1.33131 D10 2.79305 0.00059 0.00000 0.19357 0.19450 2.98755 D11 -1.33840 0.00013 0.00000 0.17994 0.18044 -1.15796 D12 0.67514 -0.00013 0.00000 0.17968 0.17912 0.85426 D13 -1.51518 0.00164 0.00000 0.20477 0.20525 -1.30993 D14 0.63655 0.00118 0.00000 0.19114 0.19119 0.82775 D15 2.65009 0.00092 0.00000 0.19088 0.18987 2.83996 D16 0.02941 0.00017 0.00000 -0.02632 -0.02547 0.00395 D17 2.92476 0.00060 0.00000 -0.01182 -0.01351 2.91125 D18 -2.87543 -0.00039 0.00000 -0.02514 -0.02273 -2.89816 D19 0.01992 0.00004 0.00000 -0.01064 -0.01078 0.00914 D20 1.06547 0.00037 0.00000 -0.02636 -0.03071 1.03477 D21 3.02699 0.00051 0.00000 -0.01787 -0.02207 3.00492 D22 -0.56714 0.00053 0.00000 -0.00755 -0.00870 -0.57584 D23 -1.82730 -0.00004 0.00000 -0.04151 -0.04320 -1.87050 D24 0.13422 0.00011 0.00000 -0.03302 -0.03456 0.09966 D25 2.82327 0.00012 0.00000 -0.02271 -0.02119 2.80208 D26 -1.14424 0.00017 0.00000 0.19632 0.19602 -0.94822 D27 3.00825 0.00048 0.00000 0.20046 0.19902 -3.07591 D28 0.99059 0.00117 0.00000 0.19767 0.19738 1.18797 D29 2.95659 0.00041 0.00000 0.19770 0.19723 -3.12937 D30 0.82589 0.00072 0.00000 0.20184 0.20023 1.02612 D31 -1.19177 0.00141 0.00000 0.19905 0.19859 -0.99318 D32 0.95471 0.00034 0.00000 0.20564 0.20531 1.16002 D33 -1.17599 0.00065 0.00000 0.20978 0.20831 -0.96767 D34 3.08954 0.00134 0.00000 0.20699 0.20667 -2.98698 D35 2.17773 0.00110 0.00000 -0.02594 -0.03430 2.14343 D36 -1.38895 0.00079 0.00000 -0.01927 -0.02465 -1.41360 D37 0.29513 -0.00072 0.00000 -0.21542 -0.21613 0.07900 D38 -1.56453 -0.00011 0.00000 -0.16915 -0.16724 -1.73177 D39 2.01325 -0.00101 0.00000 -0.14600 -0.14651 1.86674 D40 2.02963 -0.00084 0.00000 -0.17904 -0.18342 1.84621 D41 0.16997 -0.00023 0.00000 -0.13277 -0.13453 0.03544 D42 -2.53544 -0.00113 0.00000 -0.10962 -0.11380 -2.64924 D43 -1.57117 -0.00036 0.00000 -0.17141 -0.17195 -1.74312 D44 2.85236 0.00025 0.00000 -0.12514 -0.12307 2.72929 D45 0.14695 -0.00065 0.00000 -0.10199 -0.10233 0.04462 D46 -1.49482 0.00163 0.00000 -0.07394 -0.07251 -1.56733 D47 2.09398 0.00063 0.00000 -0.08537 -0.08802 2.00596 D48 -1.07717 0.00015 0.00000 0.15953 0.16189 -0.91528 Item Value Threshold Converged? Maximum Force 0.011268 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.331327 0.001800 NO RMS Displacement 0.099026 0.001200 NO Predicted change in Energy=-3.105664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903509 -1.272844 -0.008440 2 6 0 1.857428 -2.032250 1.131547 3 6 0 1.873973 -3.436939 1.093779 4 6 0 1.941902 -4.121203 -0.090003 5 6 0 3.840716 -3.351471 -0.906598 6 6 0 3.793984 -1.979562 -0.941853 7 1 0 2.029727 -0.208149 0.061017 8 1 0 1.443942 -1.601971 -0.914096 9 1 0 2.033390 -1.555550 2.078209 10 1 0 2.052611 -3.965586 2.011679 11 1 0 2.079730 -5.186692 -0.090828 12 1 0 1.483793 -3.735103 -0.973716 13 1 0 3.677927 -3.919071 -1.805037 14 1 0 4.417328 -3.838318 -0.148803 15 1 0 3.562272 -1.477943 -1.861891 16 1 0 4.363900 -1.407297 -0.240956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370544 0.000000 3 C 2.428799 1.405294 0.000000 4 C 2.849785 2.421373 1.369005 0.000000 5 C 2.979957 3.134934 2.806580 2.205631 0.000000 6 C 2.223646 2.837606 3.155025 2.956768 1.373157 7 H 1.074398 2.122043 3.393514 3.916952 3.754522 8 H 1.067586 2.130907 2.753833 2.696966 2.967378 9 H 2.109714 1.074418 2.129351 3.360370 3.924389 10 H 3.369565 2.133194 1.074206 2.110341 3.477182 11 H 3.918679 3.390298 2.123032 1.074366 2.671065 12 H 2.677805 2.733394 2.125013 1.067654 2.388884 13 H 3.657709 3.936729 3.448165 2.448669 1.075111 14 H 3.594529 3.384415 2.858981 2.492231 1.069465 15 H 2.495764 3.489186 3.927341 3.570995 2.121373 16 H 2.475007 2.925188 3.478605 3.640624 2.120521 6 7 8 9 10 6 C 0.000000 7 H 2.693744 0.000000 8 H 2.380345 1.799091 0.000000 9 H 3.521398 2.425812 3.050162 0.000000 10 H 3.962325 4.233667 3.810159 2.411030 0.000000 11 H 3.734781 4.981109 3.732589 4.229900 2.431537 12 H 2.901710 3.715928 2.134337 3.790349 3.047828 13 H 2.126089 4.468744 3.339674 4.834287 4.148631 14 H 2.114819 4.350033 3.798413 3.981679 3.205584 15 H 1.073211 2.767426 2.324009 4.227042 4.844790 16 H 1.069368 2.641497 3.002860 3.291166 4.118405 11 12 13 14 15 11 H 0.000000 12 H 1.800483 0.000000 13 H 2.664509 2.353544 0.000000 14 H 2.699229 3.049060 1.815584 0.000000 15 H 4.369143 3.194324 2.444528 3.039270 0.000000 16 H 4.418573 3.775001 3.037419 2.433353 1.809704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450080 -1.431420 0.475915 2 6 0 -1.300525 -0.683745 -0.296171 3 6 0 -1.282879 0.721342 -0.279812 4 6 0 -0.407353 1.417851 0.509177 5 6 0 1.523274 0.677335 -0.258368 6 6 0 1.535489 -0.694599 -0.201738 7 1 0 -0.394321 -2.495271 0.336472 8 1 0 -0.138758 -1.098605 1.441344 9 1 0 -1.839034 -1.167678 -1.090016 10 1 0 -1.814009 1.242957 -1.054240 11 1 0 -0.325153 2.484766 0.413272 12 1 0 -0.099955 1.035320 1.457366 13 1 0 2.035623 1.251834 0.492174 14 1 0 1.387203 1.163152 -1.201353 15 1 0 2.030238 -1.189759 0.611787 16 1 0 1.450607 -1.267297 -1.100827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035230 3.6307352 2.3443308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2290844401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.003384 0.001946 -0.022929 Ang= 2.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602900021 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637419 -0.001966058 0.004378180 2 6 0.000562079 -0.005237983 -0.001698252 3 6 -0.000869643 0.006932755 -0.001585102 4 6 -0.001667084 0.000070599 0.003790083 5 6 0.000700904 0.001373541 -0.002427398 6 6 0.002369966 -0.000912480 -0.001481258 7 1 0.000595359 -0.000103008 0.000436303 8 1 -0.001098885 -0.002139210 -0.001699042 9 1 -0.000085503 0.000244115 0.000052890 10 1 0.000160423 0.000130813 0.000136220 11 1 0.000571103 0.000034483 0.000560449 12 1 -0.000613687 0.001623520 -0.002085418 13 1 0.000350163 0.000514803 0.001131678 14 1 0.000605971 -0.001624313 -0.000121254 15 1 -0.000038992 0.000381926 -0.000282129 16 1 0.000095245 0.000676497 0.000894051 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932755 RMS 0.001855664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008070966 RMS 0.001177119 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07501 0.00231 0.01026 0.01529 0.01644 Eigenvalues --- 0.01847 0.02088 0.02258 0.02432 0.02911 Eigenvalues --- 0.03183 0.03526 0.04056 0.05035 0.05526 Eigenvalues --- 0.06060 0.06254 0.06890 0.07003 0.07392 Eigenvalues --- 0.07983 0.09156 0.11144 0.14585 0.14917 Eigenvalues --- 0.17172 0.18677 0.19262 0.25494 0.32125 Eigenvalues --- 0.32594 0.33842 0.34016 0.35337 0.35965 Eigenvalues --- 0.36013 0.37055 0.37137 0.37689 0.57280 Eigenvalues --- 0.59053 0.647391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 D42 1 0.55650 0.46434 -0.21904 -0.20213 -0.19919 D44 A5 D22 D25 D39 1 0.17448 -0.17188 0.16860 0.16630 -0.15195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03078 -0.11091 0.00209 -0.07501 2 R2 -0.49397 0.55650 -0.00076 0.00231 3 R3 0.00505 0.00089 0.00071 0.01026 4 R4 0.00601 -0.02862 -0.00002 0.01529 5 R5 -0.03459 0.08813 0.00020 0.01644 6 R6 0.00244 0.00032 -0.00028 0.01847 7 R7 0.02042 -0.10149 0.00000 0.02088 8 R8 0.00248 0.00030 0.00021 0.02258 9 R9 -0.27890 0.46434 -0.00028 0.02432 10 R10 0.00505 0.00263 -0.00041 0.02911 11 R11 -0.00603 0.00562 0.00034 0.03183 12 R12 0.05934 -0.14072 -0.00003 0.03526 13 R13 -0.01376 -0.00465 -0.00003 0.04056 14 R14 0.00378 -0.00604 0.00046 0.05035 15 R15 0.00319 -0.00383 -0.00034 0.05526 16 R16 0.00379 -0.02331 -0.00064 0.06060 17 R17 -0.10269 0.08739 0.00070 0.06254 18 A1 0.02824 -0.02234 0.00012 0.06890 19 A2 0.04273 0.02261 -0.00066 0.07003 20 A3 -0.01301 0.04938 0.00060 0.07392 21 A4 -0.02445 -0.01024 -0.00119 0.07983 22 A5 0.07782 -0.17188 -0.00003 0.09156 23 A6 -0.06759 0.01138 -0.00035 0.11144 24 A7 0.06016 0.02293 -0.00137 0.14585 25 A8 -0.03668 -0.00355 -0.00044 0.14917 26 A9 -0.02254 -0.02222 0.00006 0.17172 27 A10 0.05033 0.03313 0.00009 0.18677 28 A11 -0.02350 -0.02564 0.00117 0.19262 29 A12 -0.02308 -0.00629 0.00199 0.25494 30 A13 -0.01265 0.00474 -0.00066 0.32125 31 A14 -0.07149 0.01959 0.00530 0.32594 32 A15 -0.04902 0.03044 0.00142 0.33842 33 A16 0.04795 0.00369 0.00108 0.34016 34 A17 0.08519 -0.13283 -0.00246 0.35337 35 A18 0.07543 -0.00039 0.00019 0.35965 36 A19 0.03481 -0.01964 0.00013 0.36013 37 A20 0.02819 -0.04493 0.00060 0.37055 38 A21 0.03829 -0.08309 0.00058 0.37137 39 A22 -0.02738 0.04627 -0.00742 0.37689 40 A23 -0.00358 0.02419 -0.00304 0.57280 41 A24 -0.01347 -0.00882 0.00098 0.59053 42 A25 0.07510 -0.00543 -0.00369 0.64739 43 A26 0.02095 -0.08254 0.000001000.00000 44 A27 0.00201 -0.12795 0.000001000.00000 45 A28 -0.03887 0.04993 0.000001000.00000 46 A29 0.00579 0.05122 0.000001000.00000 47 A30 -0.01150 -0.01048 0.000001000.00000 48 A31 -0.05753 0.13138 0.000001000.00000 49 A32 0.00107 0.04769 0.000001000.00000 50 D1 0.11162 0.00554 0.000001000.00000 51 D2 0.11266 -0.01136 0.000001000.00000 52 D3 0.10134 0.02359 0.000001000.00000 53 D4 0.10238 0.00669 0.000001000.00000 54 D5 0.21881 -0.20213 0.000001000.00000 55 D6 0.21984 -0.21904 0.000001000.00000 56 D7 -0.10808 -0.01448 0.000001000.00000 57 D8 -0.12183 0.00234 0.000001000.00000 58 D9 -0.13281 -0.01436 0.000001000.00000 59 D10 -0.05813 -0.00371 0.000001000.00000 60 D11 -0.07188 0.01312 0.000001000.00000 61 D12 -0.08286 -0.00358 0.000001000.00000 62 D13 -0.10993 -0.03230 0.000001000.00000 63 D14 -0.12368 -0.01547 0.000001000.00000 64 D15 -0.13466 -0.03217 0.000001000.00000 65 D16 -0.02646 -0.00174 0.000001000.00000 66 D17 -0.01162 0.00298 0.000001000.00000 67 D18 -0.02545 0.01261 0.000001000.00000 68 D19 -0.01062 0.01732 0.000001000.00000 69 D20 -0.11665 0.02060 0.000001000.00000 70 D21 -0.09852 0.03746 0.000001000.00000 71 D22 -0.19936 0.16860 0.000001000.00000 72 D23 -0.13167 0.01830 0.000001000.00000 73 D24 -0.11354 0.03516 0.000001000.00000 74 D25 -0.21439 0.16630 0.000001000.00000 75 D26 0.09777 0.02726 0.000001000.00000 76 D27 0.10852 -0.00027 0.000001000.00000 77 D28 0.12016 0.01183 0.000001000.00000 78 D29 0.16286 0.00208 0.000001000.00000 79 D30 0.17361 -0.02545 0.000001000.00000 80 D31 0.18525 -0.01335 0.000001000.00000 81 D32 0.06310 0.03382 0.000001000.00000 82 D33 0.07385 0.00630 0.000001000.00000 83 D34 0.08549 0.01840 0.000001000.00000 84 D35 0.02295 -0.09065 0.000001000.00000 85 D36 -0.10517 0.03759 0.000001000.00000 86 D37 0.01199 -0.01295 0.000001000.00000 87 D38 -0.04543 0.06929 0.000001000.00000 88 D39 0.06762 -0.15195 0.000001000.00000 89 D40 0.05722 -0.06019 0.000001000.00000 90 D41 -0.00019 0.02205 0.000001000.00000 91 D42 0.11286 -0.19919 0.000001000.00000 92 D43 -0.05761 0.09224 0.000001000.00000 93 D44 -0.11503 0.17448 0.000001000.00000 94 D45 -0.00198 -0.04676 0.000001000.00000 95 D46 -0.06277 0.02439 0.000001000.00000 96 D47 0.04532 -0.13006 0.000001000.00000 97 D48 0.10594 -0.06664 0.000001000.00000 RFO step: Lambda0=5.839562032D-05 Lambda=-6.51415239D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754268 RMS(Int)= 0.00046273 Iteration 2 RMS(Cart)= 0.00052905 RMS(Int)= 0.00016536 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58995 -0.00337 0.00000 -0.00126 -0.00113 2.58882 R2 4.20208 0.00181 0.00000 -0.02314 -0.02310 4.17898 R3 2.03032 0.00000 0.00000 0.00000 0.00000 2.03031 R4 2.01744 0.00257 0.00000 0.00761 0.00761 2.02506 R5 2.65562 -0.00807 0.00000 -0.02465 -0.02455 2.63107 R6 2.03035 0.00014 0.00000 0.00024 0.00024 2.03059 R7 2.58704 -0.00145 0.00000 0.00210 0.00207 2.58911 R8 2.02996 0.00008 0.00000 0.00064 0.00064 2.03060 R9 4.16804 0.00163 0.00000 0.00340 0.00324 4.17128 R10 2.03026 0.00004 0.00000 0.00008 0.00008 2.03034 R11 2.01757 0.00216 0.00000 0.01013 0.01012 2.02770 R12 2.59489 -0.00100 0.00000 0.00591 0.00581 2.60070 R13 2.03167 -0.00161 0.00000 -0.00543 -0.00539 2.02628 R14 2.02100 0.00098 0.00000 0.00363 0.00363 2.02462 R15 2.02808 0.00043 0.00000 0.00136 0.00136 2.02944 R16 2.02081 0.00100 0.00000 0.00292 0.00292 2.02373 R17 4.44755 0.00067 0.00000 0.00743 0.00748 4.45504 A1 1.77382 0.00226 0.00000 -0.00028 -0.00062 1.77320 A2 2.09355 -0.00065 0.00000 -0.00142 -0.00143 2.09211 A3 2.11802 -0.00027 0.00000 -0.00649 -0.00649 2.11153 A4 1.81544 -0.00153 0.00000 -0.01163 -0.01144 1.80400 A5 1.48258 -0.00038 0.00000 0.01415 0.01424 1.49681 A6 1.99426 0.00076 0.00000 0.00731 0.00735 2.00161 A7 2.13070 -0.00078 0.00000 -0.01023 -0.01028 2.12041 A8 2.07319 0.00020 0.00000 0.00166 0.00165 2.07485 A9 2.05471 0.00068 0.00000 0.01052 0.01052 2.06523 A10 2.12167 -0.00004 0.00000 -0.00099 -0.00120 2.12048 A11 2.06112 -0.00005 0.00000 0.00317 0.00323 2.06435 A12 2.07676 0.00016 0.00000 -0.00208 -0.00196 2.07480 A13 1.76036 0.00139 0.00000 0.00734 0.00740 1.76776 A14 2.09755 -0.00035 0.00000 -0.00461 -0.00453 2.09301 A15 2.11027 0.00000 0.00000 0.00368 0.00367 2.11393 A16 1.80840 -0.00069 0.00000 -0.00369 -0.00365 1.80475 A17 1.50750 -0.00084 0.00000 -0.00306 -0.00329 1.50421 A18 1.99660 0.00038 0.00000 0.00079 0.00078 1.99738 A19 1.90591 -0.00098 0.00000 0.00009 -0.00054 1.90537 A20 1.56559 0.00045 0.00000 0.02365 0.02375 1.58934 A21 1.61376 0.00006 0.00000 -0.00376 -0.00332 1.61045 A22 2.09539 -0.00013 0.00000 -0.00465 -0.00462 2.09076 A23 2.08444 0.00079 0.00000 0.00769 0.00761 2.09205 A24 2.01910 -0.00048 0.00000 -0.01240 -0.01249 2.00661 A25 1.91313 -0.00221 0.00000 -0.00888 -0.00962 1.90351 A26 1.59855 0.00096 0.00000 -0.00616 -0.00585 1.59270 A27 1.57868 0.00057 0.00000 0.01865 0.01889 1.59757 A28 2.09017 -0.00010 0.00000 -0.00223 -0.00227 2.08790 A29 2.09404 0.00064 0.00000 0.00259 0.00271 2.09675 A30 2.01178 -0.00021 0.00000 -0.00174 -0.00176 2.01002 A31 1.43445 0.00017 0.00000 0.01780 0.01761 1.45206 A32 1.37425 0.00029 0.00000 -0.00202 -0.00237 1.37188 D1 -1.00334 -0.00113 0.00000 -0.02328 -0.02308 -1.02643 D2 1.89633 -0.00058 0.00000 -0.01235 -0.01229 1.88403 D3 -2.99006 -0.00053 0.00000 -0.00786 -0.00770 -2.99776 D4 -0.09039 0.00002 0.00000 0.00307 0.00309 -0.08730 D5 0.58756 -0.00026 0.00000 -0.00801 -0.00797 0.57958 D6 -2.79596 0.00029 0.00000 0.00292 0.00282 -2.79314 D7 0.80198 0.00053 0.00000 0.06328 0.06329 0.86528 D8 2.93966 0.00028 0.00000 0.05582 0.05589 2.99555 D9 -1.33131 0.00011 0.00000 0.05459 0.05462 -1.27669 D10 2.98755 0.00017 0.00000 0.05658 0.05660 3.04415 D11 -1.15796 -0.00009 0.00000 0.04912 0.04920 -1.10876 D12 0.85426 -0.00026 0.00000 0.04789 0.04793 0.90219 D13 -1.30993 0.00084 0.00000 0.06727 0.06722 -1.24271 D14 0.82775 0.00058 0.00000 0.05981 0.05982 0.88757 D15 2.83996 0.00042 0.00000 0.05858 0.05855 2.89851 D16 0.00395 0.00012 0.00000 -0.00137 -0.00145 0.00250 D17 2.91125 0.00045 0.00000 -0.00116 -0.00133 2.90992 D18 -2.89816 -0.00036 0.00000 -0.01106 -0.01103 -2.90919 D19 0.00914 -0.00003 0.00000 -0.01085 -0.01091 -0.00177 D20 1.03477 0.00051 0.00000 -0.00360 -0.00388 1.03089 D21 3.00492 0.00048 0.00000 -0.00505 -0.00522 2.99970 D22 -0.57584 0.00065 0.00000 -0.00523 -0.00529 -0.58113 D23 -1.87050 0.00020 0.00000 -0.00449 -0.00467 -1.87517 D24 0.09966 0.00017 0.00000 -0.00594 -0.00602 0.09364 D25 2.80208 0.00034 0.00000 -0.00612 -0.00608 2.79600 D26 -0.94822 0.00003 0.00000 0.04591 0.04605 -0.90217 D27 -3.07591 0.00019 0.00000 0.04128 0.04133 -3.03458 D28 1.18797 0.00065 0.00000 0.05268 0.05276 1.24073 D29 -3.12937 0.00009 0.00000 0.04933 0.04937 -3.08000 D30 1.02612 0.00026 0.00000 0.04471 0.04465 1.07077 D31 -0.99318 0.00072 0.00000 0.05610 0.05608 -0.93710 D32 1.16002 -0.00007 0.00000 0.04939 0.04947 1.20949 D33 -0.96767 0.00009 0.00000 0.04477 0.04475 -0.92292 D34 -2.98698 0.00055 0.00000 0.05616 0.05619 -2.93079 D35 2.14343 0.00070 0.00000 -0.00848 -0.00884 2.13459 D36 -1.41360 0.00070 0.00000 -0.00999 -0.01022 -1.42382 D37 0.07900 0.00000 0.00000 -0.05833 -0.05811 0.02089 D38 -1.73177 0.00033 0.00000 -0.04345 -0.04322 -1.77499 D39 1.86674 -0.00045 0.00000 -0.03959 -0.03953 1.82721 D40 1.84621 -0.00015 0.00000 -0.03096 -0.03101 1.81520 D41 0.03544 0.00019 0.00000 -0.01607 -0.01612 0.01931 D42 -2.64924 -0.00059 0.00000 -0.01221 -0.01243 -2.66167 D43 -1.74312 0.00019 0.00000 -0.05755 -0.05742 -1.80054 D44 2.72929 0.00052 0.00000 -0.04267 -0.04253 2.68676 D45 0.04462 -0.00026 0.00000 -0.03881 -0.03884 0.00578 D46 -1.56733 0.00121 0.00000 -0.02497 -0.02471 -1.59204 D47 2.00596 0.00058 0.00000 -0.00420 -0.00440 2.00156 D48 -0.91528 -0.00006 0.00000 0.04395 0.04398 -0.87130 Item Value Threshold Converged? Maximum Force 0.008071 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.095954 0.001800 NO RMS Displacement 0.027621 0.001200 NO Predicted change in Energy=-3.203582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899863 -1.292319 -0.022638 2 6 0 1.858135 -2.031046 1.130310 3 6 0 1.877069 -3.422957 1.103324 4 6 0 1.941185 -4.115155 -0.077321 5 6 0 3.830127 -3.349644 -0.924821 6 6 0 3.803407 -1.973686 -0.918541 7 1 0 2.017657 -0.225663 0.029282 8 1 0 1.440637 -1.648548 -0.922954 9 1 0 2.025946 -1.536927 2.069636 10 1 0 2.060467 -3.947510 2.023030 11 1 0 2.086070 -5.179703 -0.067234 12 1 0 1.473216 -3.739186 -0.966706 13 1 0 3.658438 -3.881660 -1.839820 14 1 0 4.418114 -3.875154 -0.199580 15 1 0 3.592842 -1.442606 -1.827908 16 1 0 4.372961 -1.428185 -0.194046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369945 0.000000 3 C 2.409965 1.392301 0.000000 4 C 2.823668 2.410141 1.370099 0.000000 5 C 2.961831 3.138634 2.816591 2.207344 0.000000 6 C 2.211421 2.825804 3.146284 2.959968 1.376232 7 H 1.074396 2.120641 3.375799 3.891704 3.735588 8 H 1.071614 2.129907 2.728517 2.655144 2.933155 9 H 2.110294 1.074544 2.124389 3.356168 3.937992 10 H 3.355680 2.123846 1.074546 2.110404 3.489837 11 H 3.892097 3.376405 2.121331 1.074410 2.669514 12 H 2.657150 2.731919 2.132633 1.073012 2.389252 13 H 3.619313 3.935421 3.470704 2.471818 1.072260 14 H 3.611638 3.423862 2.891184 2.491531 1.071384 15 H 2.479468 3.479443 3.931639 3.596532 2.123361 16 H 2.482751 2.905462 3.448443 3.625874 2.126195 6 7 8 9 10 6 C 0.000000 7 H 2.672612 0.000000 8 H 2.385040 1.806740 0.000000 9 H 3.504187 2.425392 3.051334 0.000000 10 H 3.947994 4.222441 3.787906 2.411280 0.000000 11 H 3.735307 4.955453 3.690243 4.223700 2.426553 12 H 2.923884 3.692323 2.091349 3.791414 3.053978 13 H 2.123708 4.421767 3.278121 4.842174 4.180844 14 H 2.123759 4.374169 3.787666 4.042166 3.240945 15 H 1.073932 2.722372 2.343787 4.201774 4.842771 16 H 1.070913 2.653939 3.029586 3.262600 4.075543 11 12 13 14 15 11 H 0.000000 12 H 1.805472 0.000000 13 H 2.701725 2.357504 0.000000 14 H 2.675405 3.046210 1.807633 0.000000 15 H 4.397297 3.241721 2.439965 3.041351 0.000000 16 H 4.395434 3.787644 3.039515 2.447392 1.810607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429614 -1.413843 0.491467 2 6 0 -1.291966 -0.695720 -0.294279 3 6 0 -1.292289 0.696573 -0.289471 4 6 0 -0.428236 1.409814 0.499118 5 6 0 1.523821 0.689626 -0.237882 6 6 0 1.532912 -0.686491 -0.222559 7 1 0 -0.357986 -2.479182 0.372100 8 1 0 -0.125679 -1.049755 1.452414 9 1 0 -1.826139 -1.203050 -1.076533 10 1 0 -1.825567 1.208220 -1.069522 11 1 0 -0.358081 2.476242 0.388821 12 1 0 -0.120961 1.041579 1.458982 13 1 0 2.037155 1.234363 0.529900 14 1 0 1.413917 1.212113 -1.166748 15 1 0 2.039837 -1.205280 0.569411 16 1 0 1.435741 -1.235003 -1.137188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455813 3.6270888 2.3575358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5996397295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001447 0.000269 -0.004748 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603179295 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564564 0.000247486 -0.000871868 2 6 -0.000477705 0.001308540 0.000148548 3 6 -0.000248915 -0.001122525 0.000189132 4 6 0.000346197 -0.000192727 -0.001800287 5 6 0.000919590 0.000081834 0.001043647 6 6 -0.000612692 0.000254705 -0.000039758 7 1 -0.000183261 -0.000042948 -0.000160771 8 1 0.000074121 0.000136828 0.000745621 9 1 0.000080121 -0.000048816 -0.000049896 10 1 -0.000099530 -0.000075223 -0.000075879 11 1 0.000019890 0.000010797 0.000137015 12 1 0.000592447 -0.000107847 0.001646489 13 1 -0.000670559 -0.000429115 -0.001010329 14 1 -0.000406795 0.000145442 -0.000017910 15 1 0.000171863 0.000089466 0.000094586 16 1 -0.000069336 -0.000255898 0.000021659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800287 RMS 0.000576764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455301 RMS 0.000284886 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07637 0.00128 0.00947 0.01614 0.01688 Eigenvalues --- 0.02034 0.02113 0.02274 0.02442 0.02964 Eigenvalues --- 0.03208 0.03539 0.04087 0.04974 0.05542 Eigenvalues --- 0.06094 0.06224 0.06882 0.06940 0.07395 Eigenvalues --- 0.08077 0.09161 0.11140 0.14606 0.14942 Eigenvalues --- 0.17198 0.18638 0.19242 0.25791 0.32135 Eigenvalues --- 0.32724 0.33831 0.34021 0.35391 0.35966 Eigenvalues --- 0.36013 0.37056 0.37139 0.38040 0.57279 Eigenvalues --- 0.59055 0.647711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D42 D5 1 0.54764 0.47089 -0.21432 -0.20367 -0.19345 D44 D22 A5 D25 D39 1 0.17765 0.17192 -0.17104 0.16614 -0.14622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03042 -0.11010 -0.00030 -0.07637 2 R2 -0.48992 0.54764 -0.00034 0.00128 3 R3 0.00506 0.00111 0.00016 0.00947 4 R4 0.00540 -0.02705 -0.00019 0.01614 5 R5 -0.03186 0.08381 -0.00012 0.01688 6 R6 0.00244 0.00053 -0.00051 0.02034 7 R7 0.02171 -0.10347 -0.00011 0.02113 8 R8 0.00243 0.00043 -0.00030 0.02274 9 R9 -0.28238 0.47089 0.00004 0.02442 10 R10 0.00506 0.00266 -0.00046 0.02964 11 R11 -0.00596 0.00713 0.00021 0.03208 12 R12 0.05862 -0.14072 0.00020 0.03539 13 R13 -0.01166 -0.00855 0.00033 0.04087 14 R14 0.00350 -0.00561 0.00023 0.04974 15 R15 0.00310 -0.00363 0.00030 0.05542 16 R16 0.00357 -0.02262 0.00020 0.06094 17 R17 -0.10273 0.05456 0.00003 0.06224 18 A1 0.03010 -0.01873 -0.00029 0.06882 19 A2 0.04384 0.01879 -0.00045 0.06940 20 A3 -0.01439 0.05251 0.00014 0.07395 21 A4 -0.02458 -0.01084 0.00018 0.08077 22 A5 0.07694 -0.17104 0.00021 0.09161 23 A6 -0.06769 0.01094 -0.00009 0.11140 24 A7 0.06096 0.02632 0.00014 0.14606 25 A8 -0.03680 -0.00512 0.00016 0.14942 26 A9 -0.02337 -0.02469 -0.00054 0.17198 27 A10 0.05273 0.03425 0.00045 0.18638 28 A11 -0.02496 -0.02574 0.00022 0.19242 29 A12 -0.02405 -0.00661 -0.00143 0.25791 30 A13 -0.01352 0.00299 0.00010 0.32135 31 A14 -0.07189 0.01990 -0.00097 0.32724 32 A15 -0.04770 0.03516 -0.00027 0.33831 33 A16 0.04828 0.00730 -0.00020 0.34021 34 A17 0.08498 -0.14010 0.00019 0.35391 35 A18 0.07503 -0.00305 -0.00010 0.35966 36 A19 0.03547 -0.01807 -0.00008 0.36013 37 A20 0.02780 -0.05603 -0.00006 0.37056 38 A21 0.03722 -0.08390 -0.00016 0.37139 39 A22 -0.02924 0.05072 0.00144 0.38040 40 A23 -0.00395 0.02251 0.00017 0.57279 41 A24 -0.01305 -0.00369 0.00004 0.59055 42 A25 0.07608 -0.00390 0.00063 0.64771 43 A26 0.01926 -0.07948 0.000001000.00000 44 A27 0.00246 -0.12803 0.000001000.00000 45 A28 -0.03688 0.04753 0.000001000.00000 46 A29 0.00347 0.05080 0.000001000.00000 47 A30 -0.01151 -0.00875 0.000001000.00000 48 A31 -0.05978 0.13932 0.000001000.00000 49 A32 -0.00035 0.05869 0.000001000.00000 50 D1 0.11310 0.00927 0.000001000.00000 51 D2 0.11367 -0.01160 0.000001000.00000 52 D3 0.10186 0.02731 0.000001000.00000 53 D4 0.10243 0.00643 0.000001000.00000 54 D5 0.21957 -0.19345 0.000001000.00000 55 D6 0.22014 -0.21432 0.000001000.00000 56 D7 -0.11486 -0.01992 0.000001000.00000 57 D8 -0.12834 -0.00277 0.000001000.00000 58 D9 -0.13900 -0.01941 0.000001000.00000 59 D10 -0.06346 -0.01168 0.000001000.00000 60 D11 -0.07694 0.00547 0.000001000.00000 61 D12 -0.08761 -0.01118 0.000001000.00000 62 D13 -0.11622 -0.03958 0.000001000.00000 63 D14 -0.12970 -0.02243 0.000001000.00000 64 D15 -0.14036 -0.03907 0.000001000.00000 65 D16 -0.02586 -0.00069 0.000001000.00000 66 D17 -0.01125 0.00749 0.000001000.00000 67 D18 -0.02463 0.01761 0.000001000.00000 68 D19 -0.01001 0.02579 0.000001000.00000 69 D20 -0.11718 0.01500 0.000001000.00000 70 D21 -0.09977 0.03531 0.000001000.00000 71 D22 -0.19927 0.17192 0.000001000.00000 72 D23 -0.13184 0.00922 0.000001000.00000 73 D24 -0.11443 0.02953 0.000001000.00000 74 D25 -0.21393 0.16614 0.000001000.00000 75 D26 0.09241 0.03053 0.000001000.00000 76 D27 0.10389 0.00349 0.000001000.00000 77 D28 0.11405 0.01340 0.000001000.00000 78 D29 0.15801 0.00425 0.000001000.00000 79 D30 0.16949 -0.02279 0.000001000.00000 80 D31 0.17965 -0.01288 0.000001000.00000 81 D32 0.05954 0.03955 0.000001000.00000 82 D33 0.07101 0.01250 0.000001000.00000 83 D34 0.08117 0.02241 0.000001000.00000 84 D35 0.02135 -0.09543 0.000001000.00000 85 D36 -0.10583 0.03899 0.000001000.00000 86 D37 0.01297 -0.00769 0.000001000.00000 87 D38 -0.04360 0.07107 0.000001000.00000 88 D39 0.06951 -0.14622 0.000001000.00000 89 D40 0.05714 -0.06513 0.000001000.00000 90 D41 0.00057 0.01363 0.000001000.00000 91 D42 0.11368 -0.20367 0.000001000.00000 92 D43 -0.05607 0.09890 0.000001000.00000 93 D44 -0.11265 0.17765 0.000001000.00000 94 D45 0.00047 -0.03964 0.000001000.00000 95 D46 -0.06283 0.02768 0.000001000.00000 96 D47 0.04243 -0.13462 0.000001000.00000 97 D48 0.10224 -0.06468 0.000001000.00000 RFO step: Lambda0=1.189265364D-06 Lambda=-1.45388584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02604927 RMS(Int)= 0.00046755 Iteration 2 RMS(Cart)= 0.00048580 RMS(Int)= 0.00013918 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 0.00023 0.00000 0.00052 0.00064 2.58946 R2 4.17898 -0.00019 0.00000 -0.00519 -0.00515 4.17383 R3 2.03031 -0.00007 0.00000 -0.00064 -0.00064 2.02968 R4 2.02506 -0.00070 0.00000 -0.00398 -0.00398 2.02108 R5 2.63107 0.00146 0.00000 0.01057 0.01066 2.64173 R6 2.03059 -0.00005 0.00000 -0.00043 -0.00043 2.03016 R7 2.58911 0.00021 0.00000 -0.00011 -0.00013 2.58898 R8 2.03060 -0.00005 0.00000 -0.00033 -0.00033 2.03027 R9 4.17128 -0.00025 0.00000 0.01080 0.01053 4.18181 R10 2.03034 -0.00001 0.00000 -0.00062 -0.00062 2.02972 R11 2.02770 -0.00143 0.00000 -0.00927 -0.00933 2.01837 R12 2.60070 0.00024 0.00000 -0.00094 -0.00103 2.59967 R13 2.02628 0.00103 0.00000 0.00948 0.00949 2.03577 R14 2.02462 -0.00031 0.00000 -0.00284 -0.00284 2.02178 R15 2.02944 -0.00007 0.00000 -0.00102 -0.00102 2.02841 R16 2.02373 -0.00015 0.00000 -0.00162 -0.00162 2.02211 R17 4.45504 -0.00014 0.00000 -0.00908 -0.00890 4.44614 A1 1.77320 -0.00010 0.00000 0.00197 0.00188 1.77508 A2 2.09211 0.00008 0.00000 0.00563 0.00562 2.09773 A3 2.11153 -0.00012 0.00000 -0.00839 -0.00838 2.10315 A4 1.80400 0.00019 0.00000 0.00174 0.00186 1.80586 A5 1.49681 0.00007 0.00000 0.00074 0.00066 1.49748 A6 2.00161 -0.00002 0.00000 0.00032 0.00032 2.00193 A7 2.12041 0.00001 0.00000 -0.00232 -0.00232 2.11810 A8 2.07485 0.00002 0.00000 0.00271 0.00271 2.07755 A9 2.06523 -0.00006 0.00000 -0.00157 -0.00160 2.06363 A10 2.12048 -0.00004 0.00000 -0.00312 -0.00326 2.11722 A11 2.06435 0.00010 0.00000 0.00038 0.00043 2.06478 A12 2.07480 -0.00007 0.00000 0.00218 0.00225 2.07704 A13 1.76776 0.00002 0.00000 0.01710 0.01702 1.78478 A14 2.09301 0.00004 0.00000 0.00172 0.00174 2.09475 A15 2.11393 -0.00037 0.00000 -0.01920 -0.01915 2.09478 A16 1.80475 0.00010 0.00000 -0.00550 -0.00543 1.79932 A17 1.50421 0.00011 0.00000 -0.00346 -0.00345 1.50075 A18 1.99738 0.00023 0.00000 0.01317 0.01312 2.01050 A19 1.90537 0.00006 0.00000 -0.00328 -0.00369 1.90168 A20 1.58934 -0.00012 0.00000 0.00510 0.00512 1.59446 A21 1.61045 -0.00008 0.00000 -0.01473 -0.01453 1.59592 A22 2.09076 -0.00013 0.00000 -0.00221 -0.00210 2.08866 A23 2.09205 0.00006 0.00000 0.00391 0.00385 2.09590 A24 2.00661 0.00014 0.00000 0.00441 0.00437 2.01098 A25 1.90351 0.00032 0.00000 0.00357 0.00292 1.90643 A26 1.59270 -0.00016 0.00000 -0.01356 -0.01328 1.57943 A27 1.59757 -0.00005 0.00000 0.01079 0.01110 1.60867 A28 2.08790 0.00004 0.00000 0.00662 0.00665 2.09455 A29 2.09675 -0.00012 0.00000 -0.00833 -0.00829 2.08846 A30 2.01002 0.00003 0.00000 0.00134 0.00135 2.01137 A31 1.45206 0.00031 0.00000 0.01791 0.01787 1.46993 A32 1.37188 -0.00036 0.00000 0.00273 0.00251 1.37439 D1 -1.02643 0.00026 0.00000 0.00191 0.00215 -1.02428 D2 1.88403 0.00009 0.00000 -0.00417 -0.00403 1.88000 D3 -2.99776 0.00006 0.00000 -0.00427 -0.00416 -3.00192 D4 -0.08730 -0.00010 0.00000 -0.01036 -0.01034 -0.09764 D5 0.57958 0.00024 0.00000 0.00208 0.00216 0.58175 D6 -2.79314 0.00008 0.00000 -0.00400 -0.00401 -2.79716 D7 0.86528 -0.00005 0.00000 0.04462 0.04464 0.90992 D8 2.99555 0.00000 0.00000 0.04695 0.04697 3.04252 D9 -1.27669 0.00003 0.00000 0.04815 0.04811 -1.22858 D10 3.04415 0.00007 0.00000 0.05243 0.05247 3.09662 D11 -1.10876 0.00012 0.00000 0.05476 0.05481 -1.05395 D12 0.90219 0.00014 0.00000 0.05597 0.05594 0.95813 D13 -1.24271 0.00007 0.00000 0.05297 0.05300 -1.18971 D14 0.88757 0.00012 0.00000 0.05530 0.05533 0.94290 D15 2.89851 0.00014 0.00000 0.05650 0.05647 2.95498 D16 0.00250 0.00000 0.00000 -0.00804 -0.00798 -0.00548 D17 2.90992 -0.00008 0.00000 -0.01042 -0.01049 2.89943 D18 -2.90919 0.00015 0.00000 -0.00254 -0.00240 -2.91159 D19 -0.00177 0.00007 0.00000 -0.00491 -0.00491 -0.00668 D20 1.03089 -0.00015 0.00000 -0.00944 -0.00977 1.02112 D21 2.99970 0.00000 0.00000 -0.00337 -0.00356 2.99614 D22 -0.58113 -0.00020 0.00000 -0.01148 -0.01142 -0.59255 D23 -1.87517 -0.00009 0.00000 -0.00681 -0.00701 -1.88217 D24 0.09364 0.00006 0.00000 -0.00074 -0.00079 0.09285 D25 2.79600 -0.00015 0.00000 -0.00885 -0.00865 2.78734 D26 -0.90217 0.00006 0.00000 0.04941 0.04942 -0.85275 D27 -3.03458 0.00024 0.00000 0.05044 0.05044 -2.98414 D28 1.24073 0.00010 0.00000 0.04633 0.04639 1.28712 D29 -3.08000 -0.00003 0.00000 0.04242 0.04239 -3.03761 D30 1.07077 0.00014 0.00000 0.04345 0.04341 1.11419 D31 -0.93710 0.00001 0.00000 0.03934 0.03936 -0.89773 D32 1.20949 -0.00029 0.00000 0.02986 0.02987 1.23937 D33 -0.92292 -0.00012 0.00000 0.03089 0.03089 -0.89203 D34 -2.93079 -0.00025 0.00000 0.02678 0.02684 -2.90395 D35 2.13459 0.00030 0.00000 0.00957 0.00923 2.14382 D36 -1.42382 0.00007 0.00000 -0.00029 -0.00047 -1.42429 D37 0.02089 -0.00003 0.00000 -0.05385 -0.05379 -0.03290 D38 -1.77499 -0.00006 0.00000 -0.04249 -0.04235 -1.81734 D39 1.82721 0.00006 0.00000 -0.04196 -0.04201 1.78521 D40 1.81520 -0.00020 0.00000 -0.05073 -0.05087 1.76433 D41 0.01931 -0.00024 0.00000 -0.03937 -0.03943 -0.02011 D42 -2.66167 -0.00012 0.00000 -0.03884 -0.03908 -2.70075 D43 -1.80054 0.00000 0.00000 -0.03504 -0.03494 -1.83548 D44 2.68676 -0.00003 0.00000 -0.02368 -0.02350 2.66327 D45 0.00578 0.00009 0.00000 -0.02316 -0.02315 -0.01737 D46 -1.59204 -0.00016 0.00000 -0.00937 -0.00906 -1.60110 D47 2.00156 -0.00034 0.00000 -0.02430 -0.02423 1.97733 D48 -0.87130 -0.00013 0.00000 0.02587 0.02597 -0.84532 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.092240 0.001800 NO RMS Displacement 0.026017 0.001200 NO Predicted change in Energy=-7.652951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898307 -1.296538 -0.034734 2 6 0 1.847165 -2.022457 1.126345 3 6 0 1.876665 -3.420018 1.112416 4 6 0 1.951496 -4.118825 -0.063617 5 6 0 3.827870 -3.349182 -0.948982 6 6 0 3.812739 -1.974346 -0.902993 7 1 0 2.003849 -0.228254 0.000369 8 1 0 1.449675 -1.672161 -0.929990 9 1 0 2.004797 -1.520041 2.062768 10 1 0 2.061890 -3.934861 2.037025 11 1 0 2.107594 -5.181391 -0.048313 12 1 0 1.471544 -3.742387 -0.940387 13 1 0 3.626091 -3.853899 -1.879078 14 1 0 4.417214 -3.902797 -0.248391 15 1 0 3.618907 -1.409473 -1.794909 16 1 0 4.380329 -1.463320 -0.153517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370284 0.000000 3 C 2.413625 1.397942 0.000000 4 C 2.822935 2.412810 1.370031 0.000000 5 C 2.961825 3.160755 2.839292 2.212917 0.000000 6 C 2.208698 2.825598 3.146462 2.961007 1.375687 7 H 1.074059 2.124037 3.382333 3.891449 3.737447 8 H 1.069508 2.123492 2.721901 2.643594 2.910081 9 H 2.112062 1.074317 2.128261 3.358278 3.967365 10 H 3.358525 2.129022 1.074372 2.111570 3.518231 11 H 3.890510 3.380312 2.122041 1.074081 2.669747 12 H 2.642822 2.714891 2.117084 1.068075 2.388924 13 H 3.595406 3.943517 3.492533 2.484019 1.077281 14 H 3.630858 3.468534 2.922202 2.482051 1.069881 15 H 2.464029 3.471102 3.940843 3.621908 2.126436 16 H 2.490453 2.892680 3.420466 3.599863 2.120012 6 7 8 9 10 6 C 0.000000 7 H 2.671513 0.000000 8 H 2.382460 1.804867 0.000000 9 H 3.502968 2.433558 3.047606 0.000000 10 H 3.943703 4.229689 3.781243 2.415632 0.000000 11 H 3.731372 4.954463 3.677623 4.227613 2.429930 12 H 2.934034 3.676615 2.070368 3.773873 3.041470 13 H 2.126100 4.394234 3.224522 4.859387 4.217718 14 H 2.124339 4.403235 3.774468 4.103503 3.282028 15 H 1.073391 2.688255 2.350034 4.183211 4.846196 16 H 1.070057 2.682671 3.038957 3.249351 4.035114 11 12 13 14 15 11 H 0.000000 12 H 1.808616 0.000000 13 H 2.723926 2.352796 0.000000 14 H 2.647485 3.030109 1.813121 0.000000 15 H 4.422899 3.283880 2.445886 3.040671 0.000000 16 H 4.358950 3.778140 3.043240 2.441600 1.810202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436505 -1.406389 0.497066 2 6 0 -1.304221 -0.690279 -0.285196 3 6 0 -1.292604 0.707595 -0.292715 4 6 0 -0.417021 1.416461 0.486932 5 6 0 1.545508 0.675310 -0.217467 6 6 0 1.521042 -0.699928 -0.242709 7 1 0 -0.372209 -2.473641 0.394882 8 1 0 -0.124985 -1.028871 1.448003 9 1 0 -1.848705 -1.198227 -1.059587 10 1 0 -1.823123 1.217215 -1.075728 11 1 0 -0.332090 2.480588 0.368319 12 1 0 -0.130440 1.041487 1.445082 13 1 0 2.054298 1.185006 0.583705 14 1 0 1.458462 1.230083 -1.128123 15 1 0 2.023028 -1.259930 0.523172 16 1 0 1.398567 -1.210329 -1.175186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4521022 3.6109079 2.3485088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4402659334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000491 -0.000318 0.004679 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603115359 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491202 -0.000546532 0.001228506 2 6 0.000623809 -0.002071288 -0.000317925 3 6 0.001182475 0.001920310 -0.000166096 4 6 -0.000448414 0.000203475 0.002537993 5 6 -0.001544580 -0.000214578 -0.002608747 6 6 0.000491940 -0.000709506 0.000116260 7 1 0.000072852 0.000083345 0.000303457 8 1 -0.000280604 0.000128847 -0.001084829 9 1 0.000021334 0.000089580 0.000034794 10 1 -0.000029415 0.000172062 0.000164730 11 1 -0.000382020 -0.000003611 -0.000378074 12 1 -0.000124375 -0.000435647 -0.002701704 13 1 0.000545807 0.001034555 0.002270728 14 1 0.000203320 -0.000277352 0.000578667 15 1 -0.000120300 -0.000136917 -0.000209560 16 1 0.000279373 0.000763257 0.000231800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701704 RMS 0.000974994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144233 RMS 0.000469411 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07413 0.00097 0.00931 0.01589 0.01663 Eigenvalues --- 0.02122 0.02168 0.02252 0.02445 0.03025 Eigenvalues --- 0.03342 0.03430 0.04137 0.05020 0.05664 Eigenvalues --- 0.06040 0.06211 0.06866 0.06958 0.07333 Eigenvalues --- 0.08135 0.09181 0.11122 0.14577 0.14933 Eigenvalues --- 0.17245 0.18818 0.19254 0.25937 0.32188 Eigenvalues --- 0.33130 0.33831 0.34059 0.35379 0.35966 Eigenvalues --- 0.36013 0.37055 0.37141 0.37959 0.57289 Eigenvalues --- 0.59061 0.648401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 D42 1 0.55535 0.46999 -0.22017 -0.20447 -0.19185 D22 A5 D25 D44 D39 1 0.17343 -0.17227 0.16779 0.16273 -0.14533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02949 -0.11052 0.00030 -0.07413 2 R2 -0.48811 0.55535 0.00014 0.00097 3 R3 0.00510 0.00132 -0.00009 0.00931 4 R4 0.00571 -0.02456 0.00023 0.01589 5 R5 -0.03240 0.07941 0.00008 0.01663 6 R6 0.00246 0.00082 -0.00017 0.02122 7 R7 0.02281 -0.10469 0.00041 0.02168 8 R8 0.00245 0.00070 0.00039 0.02252 9 R9 -0.28601 0.46999 0.00007 0.02445 10 R10 0.00510 0.00264 0.00037 0.03025 11 R11 -0.00466 0.01124 -0.00048 0.03342 12 R12 0.05846 -0.14189 0.00027 0.03430 13 R13 -0.01095 -0.01287 -0.00063 0.04137 14 R14 0.00372 -0.00292 -0.00093 0.05020 15 R15 0.00317 -0.00367 -0.00063 0.05664 16 R16 0.00369 -0.01932 -0.00047 0.06040 17 R17 -0.10199 0.07299 -0.00017 0.06211 18 A1 0.03116 -0.02930 -0.00005 0.06866 19 A2 0.04415 0.01857 0.00059 0.06958 20 A3 -0.01497 0.05918 -0.00124 0.07333 21 A4 -0.02557 -0.00668 -0.00078 0.08135 22 A5 0.07667 -0.17227 -0.00047 0.09181 23 A6 -0.06786 0.00908 0.00034 0.11122 24 A7 0.05903 0.02993 -0.00004 0.14577 25 A8 -0.03613 -0.00771 -0.00034 0.14933 26 A9 -0.02208 -0.02473 0.00091 0.17245 27 A10 0.05330 0.03547 -0.00149 0.18818 28 A11 -0.02556 -0.02697 0.00054 0.19254 29 A12 -0.02410 -0.00656 0.00208 0.25937 30 A13 -0.01489 -0.00557 -0.00062 0.32188 31 A14 -0.07333 0.02078 0.00171 0.33130 32 A15 -0.04577 0.04097 0.00040 0.33831 33 A16 0.04913 0.01038 0.00067 0.34059 34 A17 0.08538 -0.13629 -0.00031 0.35379 35 A18 0.07397 -0.00780 0.00012 0.35966 36 A19 0.03591 -0.01606 0.00004 0.36013 37 A20 0.02817 -0.04906 0.00000 0.37055 38 A21 0.03704 -0.08036 0.00019 0.37141 39 A22 -0.02950 0.05249 -0.00174 0.37959 40 A23 -0.00260 0.02057 -0.00029 0.57289 41 A24 -0.01291 -0.01172 0.00018 0.59061 42 A25 0.07555 -0.00492 -0.00081 0.64840 43 A26 0.01814 -0.07463 0.000001000.00000 44 A27 0.00386 -0.12306 0.000001000.00000 45 A28 -0.03588 0.04927 0.000001000.00000 46 A29 0.00254 0.04849 0.000001000.00000 47 A30 -0.01164 -0.01204 0.000001000.00000 48 A31 -0.06198 0.13616 0.000001000.00000 49 A32 -0.00215 0.05524 0.000001000.00000 50 D1 0.11300 0.00327 0.000001000.00000 51 D2 0.11372 -0.01243 0.000001000.00000 52 D3 0.10144 0.02396 0.000001000.00000 53 D4 0.10216 0.00826 0.000001000.00000 54 D5 0.21887 -0.20447 0.000001000.00000 55 D6 0.21959 -0.22017 0.000001000.00000 56 D7 -0.11966 -0.01047 0.000001000.00000 57 D8 -0.13361 0.01063 0.000001000.00000 58 D9 -0.14433 -0.00823 0.000001000.00000 59 D10 -0.06767 -0.00554 0.000001000.00000 60 D11 -0.08163 0.01556 0.000001000.00000 61 D12 -0.09234 -0.00330 0.000001000.00000 62 D13 -0.12059 -0.03595 0.000001000.00000 63 D14 -0.13454 -0.01485 0.000001000.00000 64 D15 -0.14526 -0.03371 0.000001000.00000 65 D16 -0.02558 0.00105 0.000001000.00000 66 D17 -0.01162 0.00928 0.000001000.00000 67 D18 -0.02433 0.01446 0.000001000.00000 68 D19 -0.01037 0.02269 0.000001000.00000 69 D20 -0.11725 0.01925 0.000001000.00000 70 D21 -0.10194 0.03827 0.000001000.00000 71 D22 -0.19816 0.17343 0.000001000.00000 72 D23 -0.13121 0.01360 0.000001000.00000 73 D24 -0.11590 0.03262 0.000001000.00000 74 D25 -0.21212 0.16779 0.000001000.00000 75 D26 0.08636 0.03453 0.000001000.00000 76 D27 0.09778 0.00212 0.000001000.00000 77 D28 0.10820 0.01882 0.000001000.00000 78 D29 0.15338 0.00939 0.000001000.00000 79 D30 0.16481 -0.02303 0.000001000.00000 80 D31 0.17522 -0.00633 0.000001000.00000 81 D32 0.05678 0.04759 0.000001000.00000 82 D33 0.06820 0.01517 0.000001000.00000 83 D34 0.07862 0.03187 0.000001000.00000 84 D35 0.01745 -0.10113 0.000001000.00000 85 D36 -0.10880 0.03409 0.000001000.00000 86 D37 0.01427 -0.01184 0.000001000.00000 87 D38 -0.04149 0.06107 0.000001000.00000 88 D39 0.07142 -0.14533 0.000001000.00000 89 D40 0.05900 -0.05836 0.000001000.00000 90 D41 0.00323 0.01455 0.000001000.00000 91 D42 0.11615 -0.19185 0.000001000.00000 92 D43 -0.05524 0.08982 0.000001000.00000 93 D44 -0.11100 0.16273 0.000001000.00000 94 D45 0.00191 -0.04367 0.000001000.00000 95 D46 -0.06304 0.01905 0.000001000.00000 96 D47 0.04296 -0.12937 0.000001000.00000 97 D48 0.09974 -0.05702 0.000001000.00000 RFO step: Lambda0=1.226217643D-06 Lambda=-1.83388346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01512978 RMS(Int)= 0.00015167 Iteration 2 RMS(Cart)= 0.00015786 RMS(Int)= 0.00004788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58946 -0.00040 0.00000 -0.00061 -0.00055 2.58891 R2 4.17383 0.00011 0.00000 -0.00145 -0.00144 4.17239 R3 2.02968 0.00010 0.00000 0.00039 0.00039 2.03006 R4 2.02108 0.00098 0.00000 0.00262 0.00262 2.02370 R5 2.64173 -0.00214 0.00000 -0.00683 -0.00680 2.63493 R6 2.03016 0.00008 0.00000 0.00030 0.00030 2.03046 R7 2.58898 -0.00004 0.00000 -0.00007 -0.00009 2.58890 R8 2.03027 0.00005 0.00000 0.00019 0.00019 2.03045 R9 4.18181 -0.00007 0.00000 -0.00356 -0.00365 4.17816 R10 2.02972 -0.00006 0.00000 0.00036 0.00036 2.03008 R11 2.01837 0.00190 0.00000 0.00523 0.00519 2.02356 R12 2.59967 -0.00025 0.00000 0.00039 0.00036 2.60003 R13 2.03577 -0.00202 0.00000 -0.00697 -0.00696 2.02881 R14 2.02178 0.00063 0.00000 0.00158 0.00158 2.02336 R15 2.02841 0.00012 0.00000 0.00068 0.00068 2.02909 R16 2.02211 0.00068 0.00000 0.00158 0.00158 2.02369 R17 4.44614 -0.00039 0.00000 -0.00838 -0.00831 4.43783 A1 1.77508 -0.00030 0.00000 -0.00095 -0.00097 1.77411 A2 2.09773 -0.00009 0.00000 -0.00346 -0.00347 2.09426 A3 2.10315 0.00025 0.00000 0.00496 0.00497 2.10812 A4 1.80586 -0.00002 0.00000 -0.00090 -0.00086 1.80500 A5 1.49748 0.00024 0.00000 0.00169 0.00166 1.49914 A6 2.00193 -0.00011 0.00000 -0.00105 -0.00105 2.00088 A7 2.11810 0.00025 0.00000 0.00182 0.00183 2.11992 A8 2.07755 -0.00018 0.00000 -0.00195 -0.00195 2.07560 A9 2.06363 -0.00001 0.00000 0.00066 0.00064 2.06427 A10 2.11722 0.00018 0.00000 0.00310 0.00304 2.12025 A11 2.06478 -0.00026 0.00000 -0.00052 -0.00050 2.06428 A12 2.07704 0.00013 0.00000 -0.00170 -0.00168 2.07537 A13 1.78478 -0.00044 0.00000 -0.01125 -0.01124 1.77353 A14 2.09475 0.00006 0.00000 -0.00127 -0.00125 2.09350 A15 2.09478 0.00073 0.00000 0.01448 0.01447 2.10925 A16 1.79932 0.00004 0.00000 0.00632 0.00633 1.80565 A17 1.50075 -0.00010 0.00000 -0.00166 -0.00163 1.49913 A18 2.01050 -0.00056 0.00000 -0.00992 -0.00994 2.00056 A19 1.90168 0.00008 0.00000 0.00298 0.00286 1.90454 A20 1.59446 0.00014 0.00000 -0.00545 -0.00544 1.58902 A21 1.59592 -0.00015 0.00000 0.00553 0.00559 1.60151 A22 2.08866 0.00028 0.00000 0.00127 0.00131 2.08997 A23 2.09590 -0.00019 0.00000 -0.00167 -0.00169 2.09421 A24 2.01098 -0.00014 0.00000 -0.00109 -0.00109 2.00990 A25 1.90643 -0.00038 0.00000 -0.00100 -0.00122 1.90521 A26 1.57943 0.00034 0.00000 0.00843 0.00853 1.58796 A27 1.60867 -0.00010 0.00000 -0.00581 -0.00572 1.60296 A28 2.09455 -0.00007 0.00000 -0.00424 -0.00423 2.09031 A29 2.08846 0.00024 0.00000 0.00533 0.00535 2.09382 A30 2.01137 -0.00011 0.00000 -0.00193 -0.00193 2.00943 A31 1.46993 -0.00053 0.00000 -0.00548 -0.00552 1.46441 A32 1.37439 0.00069 0.00000 0.00256 0.00252 1.37692 D1 -1.02428 -0.00046 0.00000 -0.00193 -0.00185 -1.02613 D2 1.88000 -0.00020 0.00000 0.00069 0.00074 1.88074 D3 -3.00192 -0.00018 0.00000 0.00153 0.00156 -3.00036 D4 -0.09764 0.00008 0.00000 0.00415 0.00416 -0.09348 D5 0.58175 -0.00029 0.00000 0.00064 0.00066 0.58241 D6 -2.79716 -0.00003 0.00000 0.00325 0.00325 -2.79390 D7 0.90992 0.00007 0.00000 -0.02553 -0.02553 0.88439 D8 3.04252 0.00004 0.00000 -0.02684 -0.02683 3.01569 D9 -1.22858 -0.00005 0.00000 -0.02855 -0.02856 -1.25713 D10 3.09662 -0.00017 0.00000 -0.03019 -0.03017 3.06645 D11 -1.05395 -0.00020 0.00000 -0.03149 -0.03147 -1.08543 D12 0.95813 -0.00029 0.00000 -0.03320 -0.03320 0.92493 D13 -1.18971 -0.00023 0.00000 -0.03090 -0.03089 -1.22060 D14 0.94290 -0.00025 0.00000 -0.03221 -0.03219 0.91071 D15 2.95498 -0.00035 0.00000 -0.03391 -0.03392 2.92106 D16 -0.00548 0.00003 0.00000 0.00447 0.00450 -0.00098 D17 2.89943 0.00028 0.00000 0.00846 0.00845 2.90788 D18 -2.91159 -0.00021 0.00000 0.00222 0.00227 -2.90932 D19 -0.00668 0.00005 0.00000 0.00621 0.00622 -0.00046 D20 1.02112 0.00030 0.00000 0.00420 0.00408 1.02520 D21 2.99614 0.00006 0.00000 0.00338 0.00333 2.99947 D22 -0.59255 0.00051 0.00000 0.00926 0.00931 -0.58325 D23 -1.88217 0.00010 0.00000 0.00002 -0.00005 -1.88223 D24 0.09285 -0.00014 0.00000 -0.00079 -0.00081 0.09204 D25 2.78734 0.00030 0.00000 0.00508 0.00517 2.79252 D26 -0.85275 -0.00005 0.00000 -0.02670 -0.02668 -0.87943 D27 -2.98414 -0.00043 0.00000 -0.02651 -0.02651 -3.01065 D28 1.28712 -0.00029 0.00000 -0.02542 -0.02540 1.26172 D29 -3.03761 0.00006 0.00000 -0.02307 -0.02307 -3.06068 D30 1.11419 -0.00032 0.00000 -0.02289 -0.02290 1.09129 D31 -0.89773 -0.00018 0.00000 -0.02180 -0.02179 -0.91952 D32 1.23937 0.00066 0.00000 -0.01270 -0.01267 1.22669 D33 -0.89203 0.00027 0.00000 -0.01252 -0.01250 -0.90453 D34 -2.90395 0.00041 0.00000 -0.01143 -0.01139 -2.91534 D35 2.14382 -0.00095 0.00000 -0.00970 -0.00982 2.13400 D36 -1.42429 -0.00039 0.00000 -0.00234 -0.00241 -1.42670 D37 -0.03290 0.00005 0.00000 0.03021 0.03023 -0.00267 D38 -1.81734 -0.00009 0.00000 0.02238 0.02242 -1.79492 D39 1.78521 -0.00020 0.00000 0.02492 0.02491 1.81012 D40 1.76433 0.00041 0.00000 0.02600 0.02597 1.79030 D41 -0.02011 0.00027 0.00000 0.01817 0.01816 -0.00196 D42 -2.70075 0.00016 0.00000 0.02071 0.02064 -2.68011 D43 -1.83548 0.00027 0.00000 0.02207 0.02211 -1.81337 D44 2.66327 0.00013 0.00000 0.01423 0.01430 2.67756 D45 -0.01737 0.00002 0.00000 0.01678 0.01678 -0.00059 D46 -1.60110 0.00000 0.00000 0.00494 0.00505 -1.59606 D47 1.97733 0.00016 0.00000 0.00887 0.00892 1.98625 D48 -0.84532 0.00027 0.00000 -0.01262 -0.01259 -0.85792 Item Value Threshold Converged? Maximum Force 0.002144 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.054040 0.001800 NO RMS Displacement 0.015132 0.001200 NO Predicted change in Energy=-9.277261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900379 -1.294206 -0.028204 2 6 0 1.854506 -2.027760 1.127941 3 6 0 1.877292 -3.421756 1.106757 4 6 0 1.945390 -4.118364 -0.070937 5 6 0 3.829064 -3.348313 -0.935377 6 6 0 3.806787 -1.972825 -0.911414 7 1 0 2.012635 -0.226788 0.017178 8 1 0 1.443845 -1.657386 -0.926253 9 1 0 2.019271 -1.530230 2.065925 10 1 0 2.059118 -3.941905 2.029183 11 1 0 2.093338 -5.182305 -0.056926 12 1 0 1.475704 -3.744862 -0.957815 13 1 0 3.642071 -3.868137 -1.855938 14 1 0 4.416100 -3.886612 -0.219794 15 1 0 3.604332 -1.427156 -1.813743 16 1 0 4.376298 -1.441345 -0.176571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369991 0.000000 3 C 2.411459 1.394344 0.000000 4 C 2.824839 2.411678 1.369986 0.000000 5 C 2.960092 3.146430 2.825795 2.210987 0.000000 6 C 2.207935 2.823718 3.145689 2.962184 1.375877 7 H 1.074264 2.121862 3.378361 3.893154 3.735063 8 H 1.070894 2.127329 2.726537 2.653210 2.923797 9 H 2.110739 1.074476 2.125567 3.357093 3.948239 10 H 3.356836 2.125572 1.074470 2.110586 3.503381 11 H 3.892990 3.378181 2.121407 1.074270 2.673565 12 H 2.655228 2.728059 2.127939 1.070823 2.386641 13 H 3.605444 3.935214 3.477249 2.475393 1.073599 14 H 3.617475 3.439983 2.901960 2.486016 1.070717 15 H 2.471697 3.475071 3.935786 3.609994 2.124353 16 H 2.484721 2.899149 3.437148 3.617582 2.124095 6 7 8 9 10 6 C 0.000000 7 H 2.670189 0.000000 8 H 2.383950 1.805601 0.000000 9 H 3.500807 2.428244 3.049658 0.000000 10 H 3.946990 4.225212 3.785787 2.412284 0.000000 11 H 3.737221 4.956729 3.688174 4.224883 2.427265 12 H 2.928517 3.689952 2.087957 3.787223 3.049812 13 H 2.124021 4.407159 3.253296 4.845648 4.195873 14 H 2.124189 4.384873 3.781909 4.064706 3.258269 15 H 1.073751 2.706780 2.346988 4.192239 4.845588 16 H 1.070891 2.664506 3.034465 3.254576 4.060477 11 12 13 14 15 11 H 0.000000 12 H 1.805358 0.000000 13 H 2.713311 2.348397 0.000000 14 H 2.664691 3.034913 1.810091 0.000000 15 H 4.412557 3.261201 2.441637 3.041145 0.000000 16 H 4.384177 3.785495 3.041165 2.445973 1.810101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423040 -1.412840 0.494247 2 6 0 -1.292036 -0.700948 -0.289928 3 6 0 -1.296289 0.693388 -0.290849 4 6 0 -0.432599 1.411983 0.493066 5 6 0 1.528841 0.691542 -0.229554 6 6 0 1.531017 -0.684333 -0.230954 7 1 0 -0.348815 -2.478700 0.382552 8 1 0 -0.119265 -1.042007 1.451858 9 1 0 -1.826716 -1.212060 -1.069274 10 1 0 -1.833706 1.200213 -1.071103 11 1 0 -0.364995 2.478001 0.378642 12 1 0 -0.127345 1.045935 1.451967 13 1 0 2.034930 1.224229 0.553219 14 1 0 1.423482 1.227501 -1.150468 15 1 0 2.040294 -1.217399 0.549698 16 1 0 1.426770 -1.218468 -1.153256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463665 3.6231754 2.3540528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5499058889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000572 0.000111 -0.005640 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207817 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000096699 -0.000042468 -0.000238331 2 6 0.000053265 0.000027959 0.000129746 3 6 0.000017610 -0.000008005 -0.000001335 4 6 0.000048830 -0.000073593 -0.000116300 5 6 -0.000103750 -0.000018883 0.000073445 6 6 0.000092626 0.000135719 0.000070001 7 1 0.000010264 0.000012080 0.000047317 8 1 -0.000007123 0.000068794 0.000060504 9 1 0.000005472 0.000003321 -0.000006207 10 1 0.000012622 0.000005969 0.000002748 11 1 0.000027559 -0.000023678 0.000004656 12 1 0.000047498 0.000076300 0.000026943 13 1 -0.000039610 -0.000066948 -0.000101612 14 1 -0.000009199 -0.000016197 0.000089523 15 1 -0.000018589 -0.000038214 -0.000035282 16 1 -0.000040773 -0.000042155 -0.000005814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238331 RMS 0.000066324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127616 RMS 0.000033404 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07459 0.00060 0.01090 0.01576 0.01679 Eigenvalues --- 0.02142 0.02159 0.02183 0.02453 0.03008 Eigenvalues --- 0.03373 0.03379 0.04126 0.04988 0.05623 Eigenvalues --- 0.06035 0.06209 0.06831 0.06927 0.07415 Eigenvalues --- 0.08049 0.09213 0.11116 0.14597 0.14944 Eigenvalues --- 0.17242 0.18721 0.19218 0.25987 0.32203 Eigenvalues --- 0.33130 0.33807 0.34062 0.35399 0.35967 Eigenvalues --- 0.36013 0.37055 0.37141 0.38119 0.57309 Eigenvalues --- 0.59062 0.648491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 D42 1 0.55245 0.47282 -0.21882 -0.20144 -0.19521 D22 A5 D25 D44 D39 1 0.17259 -0.17147 0.16616 0.15962 -0.14595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03000 -0.11111 -0.00008 -0.07459 2 R2 -0.48867 0.55245 -0.00004 0.00060 3 R3 0.00508 0.00139 0.00000 0.01090 4 R4 0.00551 -0.02407 0.00001 0.01576 5 R5 -0.03206 0.07845 -0.00002 0.01679 6 R6 0.00245 0.00095 -0.00003 0.02142 7 R7 0.02226 -0.10448 -0.00001 0.02159 8 R8 0.00245 0.00079 -0.00003 0.02183 9 R9 -0.28409 0.47282 -0.00002 0.02453 10 R10 0.00508 0.00256 0.00000 0.03008 11 R11 -0.00536 0.01142 0.00002 0.03373 12 R12 0.05865 -0.14229 0.00003 0.03379 13 R13 -0.01118 -0.01303 -0.00001 0.04126 14 R14 0.00360 -0.00276 0.00003 0.04988 15 R15 0.00313 -0.00371 -0.00001 0.05623 16 R16 0.00358 -0.01861 0.00000 0.06035 17 R17 -0.10126 0.05932 -0.00005 0.06209 18 A1 0.03057 -0.02779 0.00008 0.06831 19 A2 0.04388 0.01782 -0.00004 0.06927 20 A3 -0.01476 0.05927 -0.00001 0.07415 21 A4 -0.02495 -0.00659 -0.00007 0.08049 22 A5 0.07662 -0.17147 -0.00003 0.09213 23 A6 -0.06769 0.00868 -0.00001 0.11116 24 A7 0.06012 0.03104 0.00002 0.14597 25 A8 -0.03647 -0.00794 0.00000 0.14944 26 A9 -0.02280 -0.02589 0.00000 0.17242 27 A10 0.05299 0.03788 -0.00013 0.18721 28 A11 -0.02519 -0.02840 -0.00005 0.19218 29 A12 -0.02421 -0.00739 -0.00010 0.25987 30 A13 -0.01408 -0.00305 0.00007 0.32203 31 A14 -0.07239 0.02017 0.00000 0.33130 32 A15 -0.04683 0.04060 0.00011 0.33807 33 A16 0.04840 0.01130 0.00000 0.34062 34 A17 0.08541 -0.13958 -0.00001 0.35399 35 A18 0.07464 -0.00772 -0.00002 0.35967 36 A19 0.03567 -0.01590 -0.00003 0.36013 37 A20 0.02817 -0.05177 0.00002 0.37055 38 A21 0.03732 -0.08175 0.00001 0.37141 39 A22 -0.02928 0.05363 0.00014 0.38119 40 A23 -0.00329 0.01968 0.00006 0.57309 41 A24 -0.01285 -0.00961 -0.00003 0.59062 42 A25 0.07581 -0.00333 0.00010 0.64849 43 A26 0.01874 -0.07445 0.000001000.00000 44 A27 0.00303 -0.12001 0.000001000.00000 45 A28 -0.03651 0.05067 0.000001000.00000 46 A29 0.00289 0.04431 0.000001000.00000 47 A30 -0.01152 -0.01091 0.000001000.00000 48 A31 -0.06119 0.14095 0.000001000.00000 49 A32 -0.00134 0.05941 0.000001000.00000 50 D1 0.11331 0.00520 0.000001000.00000 51 D2 0.11409 -0.01217 0.000001000.00000 52 D3 0.10190 0.02491 0.000001000.00000 53 D4 0.10269 0.00754 0.000001000.00000 54 D5 0.21928 -0.20144 0.000001000.00000 55 D6 0.22007 -0.21882 0.000001000.00000 56 D7 -0.11698 -0.01300 0.000001000.00000 57 D8 -0.13064 0.00984 0.000001000.00000 58 D9 -0.14125 -0.00842 0.000001000.00000 59 D10 -0.06540 -0.00809 0.000001000.00000 60 D11 -0.07906 0.01475 0.000001000.00000 61 D12 -0.08967 -0.00351 0.000001000.00000 62 D13 -0.11818 -0.03870 0.000001000.00000 63 D14 -0.13184 -0.01586 0.000001000.00000 64 D15 -0.14245 -0.03412 0.000001000.00000 65 D16 -0.02561 0.00168 0.000001000.00000 66 D17 -0.01150 0.01072 0.000001000.00000 67 D18 -0.02452 0.01667 0.000001000.00000 68 D19 -0.01041 0.02571 0.000001000.00000 69 D20 -0.11716 0.01432 0.000001000.00000 70 D21 -0.10089 0.03569 0.000001000.00000 71 D22 -0.19932 0.17259 0.000001000.00000 72 D23 -0.13131 0.00790 0.000001000.00000 73 D24 -0.11505 0.02926 0.000001000.00000 74 D25 -0.21348 0.16616 0.000001000.00000 75 D26 0.08977 0.03960 0.000001000.00000 76 D27 0.10116 0.00699 0.000001000.00000 77 D28 0.11153 0.02164 0.000001000.00000 78 D29 0.15602 0.01382 0.000001000.00000 79 D30 0.16741 -0.01879 0.000001000.00000 80 D31 0.17778 -0.00414 0.000001000.00000 81 D32 0.05816 0.05354 0.000001000.00000 82 D33 0.06955 0.02094 0.000001000.00000 83 D34 0.07992 0.03559 0.000001000.00000 84 D35 0.02017 -0.10429 0.000001000.00000 85 D36 -0.10652 0.03163 0.000001000.00000 86 D37 0.01351 -0.01488 0.000001000.00000 87 D38 -0.04259 0.05582 0.000001000.00000 88 D39 0.07029 -0.14595 0.000001000.00000 89 D40 0.05821 -0.06414 0.000001000.00000 90 D41 0.00211 0.00656 0.000001000.00000 91 D42 0.11499 -0.19521 0.000001000.00000 92 D43 -0.05600 0.08892 0.000001000.00000 93 D44 -0.11210 0.15962 0.000001000.00000 94 D45 0.00078 -0.04215 0.000001000.00000 95 D46 -0.06318 0.01937 0.000001000.00000 96 D47 0.04303 -0.13307 0.000001000.00000 97 D48 0.10114 -0.05500 0.000001000.00000 RFO step: Lambda0=7.595063106D-08 Lambda=-3.36734791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648064 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00003063 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 0.00010 0.00000 -0.00005 -0.00005 2.58886 R2 4.17239 0.00001 0.00000 0.00643 0.00643 4.17882 R3 2.03006 0.00002 0.00000 0.00007 0.00007 2.03013 R4 2.02370 -0.00007 0.00000 -0.00057 -0.00057 2.02313 R5 2.63493 0.00006 0.00000 0.00119 0.00120 2.63613 R6 2.03046 0.00000 0.00000 -0.00004 -0.00004 2.03043 R7 2.58890 0.00005 0.00000 -0.00023 -0.00023 2.58867 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R9 4.17816 -0.00013 0.00000 -0.00320 -0.00322 4.17494 R10 2.03008 0.00003 0.00000 0.00006 0.00006 2.03014 R11 2.02356 0.00000 0.00000 -0.00100 -0.00100 2.02256 R12 2.60003 0.00007 0.00000 -0.00033 -0.00033 2.59970 R13 2.02881 0.00013 0.00000 0.00181 0.00181 2.03062 R14 2.02336 0.00006 0.00000 0.00046 0.00046 2.02382 R15 2.02909 0.00001 0.00000 0.00000 0.00000 2.02910 R16 2.02369 -0.00005 0.00000 -0.00060 -0.00060 2.02309 R17 4.43783 -0.00003 0.00000 0.00465 0.00466 4.44249 A1 1.77411 -0.00009 0.00000 0.00010 0.00010 1.77421 A2 2.09426 -0.00002 0.00000 -0.00148 -0.00148 2.09278 A3 2.10812 0.00002 0.00000 0.00149 0.00148 2.10960 A4 1.80500 0.00003 0.00000 0.00046 0.00047 1.80547 A5 1.49914 0.00007 0.00000 -0.00209 -0.00209 1.49704 A6 2.00088 -0.00001 0.00000 0.00074 0.00074 2.00162 A7 2.11992 0.00000 0.00000 0.00070 0.00069 2.12061 A8 2.07560 0.00000 0.00000 -0.00023 -0.00022 2.07538 A9 2.06427 0.00001 0.00000 -0.00013 -0.00013 2.06413 A10 2.12025 0.00003 0.00000 -0.00044 -0.00045 2.11980 A11 2.06428 -0.00002 0.00000 -0.00001 -0.00001 2.06427 A12 2.07537 -0.00001 0.00000 0.00025 0.00025 2.07562 A13 1.77353 -0.00005 0.00000 -0.00117 -0.00116 1.77237 A14 2.09350 0.00001 0.00000 0.00060 0.00060 2.09410 A15 2.10925 -0.00002 0.00000 -0.00240 -0.00240 2.10686 A16 1.80565 0.00000 0.00000 -0.00138 -0.00138 1.80427 A17 1.49913 0.00002 0.00000 0.00078 0.00076 1.49989 A18 2.00056 0.00003 0.00000 0.00255 0.00255 2.00311 A19 1.90454 0.00003 0.00000 0.00011 0.00007 1.90461 A20 1.58902 0.00000 0.00000 -0.00264 -0.00264 1.58638 A21 1.60151 -0.00004 0.00000 0.00255 0.00258 1.60408 A22 2.08997 -0.00001 0.00000 0.00095 0.00096 2.09093 A23 2.09421 0.00000 0.00000 -0.00060 -0.00060 2.09361 A24 2.00990 0.00001 0.00000 -0.00040 -0.00040 2.00949 A25 1.90521 0.00001 0.00000 0.00014 0.00010 1.90531 A26 1.58796 0.00001 0.00000 0.00184 0.00185 1.58981 A27 1.60296 -0.00001 0.00000 -0.00397 -0.00395 1.59901 A28 2.09031 -0.00002 0.00000 -0.00083 -0.00083 2.08949 A29 2.09382 0.00000 0.00000 0.00048 0.00048 2.09429 A30 2.00943 0.00003 0.00000 0.00131 0.00131 2.01075 A31 1.46441 -0.00002 0.00000 -0.00561 -0.00563 1.45878 A32 1.37692 -0.00004 0.00000 -0.00328 -0.00331 1.37360 D1 -1.02613 -0.00002 0.00000 0.00126 0.00128 -1.02485 D2 1.88074 -0.00002 0.00000 0.00290 0.00291 1.88365 D3 -3.00036 0.00001 0.00000 0.00131 0.00132 -2.99904 D4 -0.09348 0.00001 0.00000 0.00295 0.00295 -0.09053 D5 0.58241 0.00001 0.00000 -0.00082 -0.00081 0.58160 D6 -2.79390 0.00002 0.00000 0.00082 0.00082 -2.79308 D7 0.88439 0.00003 0.00000 -0.01233 -0.01233 0.87206 D8 3.01569 0.00001 0.00000 -0.01242 -0.01242 3.00327 D9 -1.25713 0.00003 0.00000 -0.01116 -0.01117 -1.26830 D10 3.06645 -0.00002 0.00000 -0.01373 -0.01373 3.05272 D11 -1.08543 -0.00004 0.00000 -0.01383 -0.01383 -1.09926 D12 0.92493 -0.00001 0.00000 -0.01257 -0.01257 0.91236 D13 -1.22060 -0.00001 0.00000 -0.01344 -0.01344 -1.23404 D14 0.91071 -0.00003 0.00000 -0.01353 -0.01353 0.89718 D15 2.92106 0.00000 0.00000 -0.01227 -0.01228 2.90879 D16 -0.00098 0.00002 0.00000 0.00308 0.00309 0.00211 D17 2.90788 0.00002 0.00000 0.00210 0.00209 2.90997 D18 -2.90932 0.00001 0.00000 0.00147 0.00148 -2.90784 D19 -0.00046 0.00001 0.00000 0.00048 0.00048 0.00002 D20 1.02520 0.00002 0.00000 0.00172 0.00171 1.02690 D21 2.99947 -0.00001 0.00000 -0.00055 -0.00056 2.99890 D22 -0.58325 0.00003 0.00000 0.00205 0.00205 -0.58119 D23 -1.88223 0.00003 0.00000 0.00275 0.00275 -1.87948 D24 0.09204 -0.00001 0.00000 0.00048 0.00048 0.09252 D25 2.79252 0.00003 0.00000 0.00308 0.00309 2.79561 D26 -0.87943 -0.00001 0.00000 -0.01256 -0.01256 -0.89200 D27 -3.01065 0.00000 0.00000 -0.01251 -0.01251 -3.02317 D28 1.26172 -0.00002 0.00000 -0.01208 -0.01208 1.24964 D29 -3.06068 0.00000 0.00000 -0.01215 -0.01215 -3.07283 D30 1.09129 0.00001 0.00000 -0.01209 -0.01210 1.07919 D31 -0.91952 -0.00001 0.00000 -0.01167 -0.01167 -0.93119 D32 1.22669 -0.00003 0.00000 -0.01491 -0.01491 1.21178 D33 -0.90453 -0.00003 0.00000 -0.01485 -0.01486 -0.91939 D34 -2.91534 -0.00004 0.00000 -0.01443 -0.01443 -2.92977 D35 2.13400 -0.00001 0.00000 0.00372 0.00368 2.13768 D36 -1.42670 0.00002 0.00000 0.00580 0.00578 -1.42092 D37 -0.00267 -0.00001 0.00000 0.01373 0.01373 0.01106 D38 -1.79492 -0.00002 0.00000 0.01174 0.01175 -1.78317 D39 1.81012 -0.00002 0.00000 0.00907 0.00907 1.81919 D40 1.79030 0.00000 0.00000 0.01096 0.01094 1.80124 D41 -0.00196 0.00000 0.00000 0.00898 0.00897 0.00701 D42 -2.68011 -0.00001 0.00000 0.00631 0.00629 -2.67382 D43 -1.81337 0.00002 0.00000 0.01074 0.01074 -1.80263 D44 2.67756 0.00001 0.00000 0.00875 0.00876 2.68632 D45 -0.00059 0.00001 0.00000 0.00608 0.00608 0.00550 D46 -1.59606 -0.00002 0.00000 0.00552 0.00552 -1.59054 D47 1.98625 -0.00003 0.00000 0.00581 0.00579 1.99204 D48 -0.85792 -0.00001 0.00000 -0.01297 -0.01296 -0.87087 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.022504 0.001800 NO RMS Displacement 0.006482 0.001200 NO Predicted change in Energy=-1.661649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899989 -1.292261 -0.024934 2 6 0 1.855477 -2.029000 1.129204 3 6 0 1.876337 -3.423612 1.104992 4 6 0 1.944732 -4.117149 -0.074354 5 6 0 3.831129 -3.349214 -0.930336 6 6 0 3.805272 -1.973822 -0.916779 7 1 0 2.015011 -0.225294 0.024787 8 1 0 1.442398 -1.651223 -0.923780 9 1 0 2.021313 -1.533861 2.068242 10 1 0 2.057365 -3.946002 2.026310 11 1 0 2.091704 -5.181296 -0.063647 12 1 0 1.477518 -3.737880 -0.959449 13 1 0 3.649447 -3.877755 -1.848110 14 1 0 4.416854 -3.880200 -0.207886 15 1 0 3.597143 -1.436380 -1.822747 16 1 0 4.374442 -1.435001 -0.187502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369964 0.000000 3 C 2.412457 1.394978 0.000000 4 C 2.825674 2.411821 1.369864 0.000000 5 C 2.963125 3.144499 2.822997 2.209281 0.000000 6 C 2.211338 2.826799 3.148053 2.960597 1.375702 7 H 1.074300 2.120977 3.378655 3.893751 3.737569 8 H 1.070592 2.127932 2.728660 2.656060 2.930743 9 H 2.110563 1.074457 2.126036 3.357076 3.944923 10 H 3.357784 2.126135 1.074472 2.110632 3.499165 11 H 3.893950 3.378708 2.121687 1.074302 2.670819 12 H 2.651953 2.724995 2.125968 1.070293 2.385665 13 H 3.615156 3.937083 3.474331 2.471755 1.074557 14 H 3.614624 3.431530 2.895919 2.487038 1.070959 15 H 2.476536 3.478306 3.934707 3.601925 2.123696 16 H 2.483891 2.903745 3.444654 3.620802 2.123960 6 7 8 9 10 6 C 0.000000 7 H 2.673749 0.000000 8 H 2.384805 1.805806 0.000000 9 H 3.505200 2.426540 3.049772 0.000000 10 H 3.950499 4.225110 3.787774 2.412775 0.000000 11 H 3.735243 4.957384 3.690914 4.225363 2.427973 12 H 2.920987 3.687259 2.087258 3.784221 3.048655 13 H 2.125234 4.418098 3.268470 4.845872 4.189334 14 H 2.123873 4.379649 3.785265 4.052737 3.250100 15 H 1.073751 2.717214 2.344615 4.199111 4.846067 16 H 1.070573 2.659957 3.030798 3.261191 4.071233 11 12 13 14 15 11 H 0.000000 12 H 1.806415 0.000000 13 H 2.703718 2.350864 0.000000 14 H 2.668328 3.037235 1.810871 0.000000 15 H 4.402860 3.245766 2.442067 3.041704 0.000000 16 H 4.388731 3.780387 3.041428 2.445652 1.810586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430455 -1.413755 0.491610 2 6 0 -1.294638 -0.695443 -0.291984 3 6 0 -1.293402 0.699531 -0.288965 4 6 0 -0.425926 1.411912 0.496227 5 6 0 1.529038 0.687091 -0.234300 6 6 0 1.531388 -0.688586 -0.226245 7 1 0 -0.360953 -2.479396 0.374567 8 1 0 -0.125626 -1.048473 1.450680 9 1 0 -1.830998 -1.202108 -1.073050 10 1 0 -1.828841 1.210660 -1.067772 11 1 0 -0.353057 2.477971 0.385168 12 1 0 -0.121410 1.038780 1.452036 13 1 0 2.038427 1.226573 0.542973 14 1 0 1.419974 1.216255 -1.158986 15 1 0 2.037155 -1.215428 0.560888 16 1 0 1.429295 -1.229337 -1.144555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446376 3.6226174 2.3534546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5292296668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000343 0.000040 0.001758 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603204351 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.000046735 -0.000008793 0.000417929 2 6 -0.000153325 -0.000174958 -0.000186484 3 6 0.000148747 0.000202282 0.000044870 4 6 0.000004983 0.000063356 0.000501627 5 6 0.000145999 -0.000225524 -0.000521728 6 6 0.000119133 -0.000285548 -0.000180545 7 1 -0.000018816 0.000000049 -0.000104164 8 1 -0.000071467 -0.000068464 -0.000074450 9 1 0.000049420 -0.000010489 0.000002281 10 1 0.000017277 0.000028696 0.000012166 11 1 -0.000102473 0.000036264 -0.000065505 12 1 -0.000081761 -0.000107904 -0.000437437 13 1 -0.000008588 0.000350987 0.000501529 14 1 -0.000079813 0.000030314 -0.000066832 15 1 0.000061336 0.000076504 0.000024928 16 1 0.000016083 0.000093231 0.000131816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521728 RMS 0.000190313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519628 RMS 0.000086700 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07501 0.00188 0.01120 0.01535 0.01691 Eigenvalues --- 0.02035 0.02156 0.02167 0.02463 0.02992 Eigenvalues --- 0.03381 0.03395 0.04169 0.04996 0.05614 Eigenvalues --- 0.06046 0.06204 0.06813 0.06906 0.07483 Eigenvalues --- 0.08042 0.09247 0.11103 0.14603 0.14948 Eigenvalues --- 0.17226 0.18727 0.19210 0.26318 0.32220 Eigenvalues --- 0.33149 0.33818 0.34067 0.35424 0.35968 Eigenvalues --- 0.36013 0.37056 0.37142 0.38342 0.57313 Eigenvalues --- 0.59064 0.648591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 D42 1 0.55772 0.47006 -0.21805 -0.19967 -0.19156 D22 A5 D25 D44 R12 1 0.17181 -0.17179 0.16649 0.16439 -0.14264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03025 -0.11136 0.00022 -0.07501 2 R2 -0.48974 0.55772 -0.00009 0.00188 3 R3 0.00507 0.00148 0.00001 0.01120 4 R4 0.00555 -0.02372 -0.00002 0.01535 5 R5 -0.03222 0.07895 0.00002 0.01691 6 R6 0.00244 0.00100 0.00010 0.02035 7 R7 0.02192 -0.10440 0.00007 0.02156 8 R8 0.00244 0.00075 -0.00001 0.02167 9 R9 -0.28319 0.47006 0.00008 0.02463 10 R10 0.00507 0.00233 -0.00003 0.02992 11 R11 -0.00555 0.01114 -0.00003 0.03381 12 R12 0.05866 -0.14264 0.00007 0.03395 13 R13 -0.01175 -0.01279 0.00010 0.04169 14 R14 0.00356 -0.00302 -0.00014 0.04996 15 R15 0.00312 -0.00372 -0.00010 0.05614 16 R16 0.00362 -0.01826 0.00004 0.06046 17 R17 -0.10174 0.05888 0.00007 0.06204 18 A1 0.03019 -0.02783 -0.00010 0.06813 19 A2 0.04390 0.01728 0.00002 0.06906 20 A3 -0.01452 0.05960 0.00005 0.07483 21 A4 -0.02482 -0.00528 -0.00001 0.08042 22 A5 0.07682 -0.17179 0.00008 0.09247 23 A6 -0.06781 0.00819 0.00000 0.11103 24 A7 0.06042 0.03220 0.00001 0.14603 25 A8 -0.03662 -0.00828 -0.00003 0.14948 26 A9 -0.02300 -0.02687 0.00000 0.17226 27 A10 0.05258 0.03817 -0.00016 0.18727 28 A11 -0.02496 -0.02903 -0.00009 0.19210 29 A12 -0.02398 -0.00724 0.00049 0.26318 30 A13 -0.01395 -0.00192 -0.00020 0.32220 31 A14 -0.07221 0.02090 0.00019 0.33149 32 A15 -0.04703 0.03691 -0.00018 0.33818 33 A16 0.04841 0.01129 0.00011 0.34067 34 A17 0.08551 -0.13924 -0.00013 0.35424 35 A18 0.07468 -0.00576 0.00003 0.35968 36 A19 0.03548 -0.01676 0.00000 0.36013 37 A20 0.02809 -0.05481 -0.00004 0.37056 38 A21 0.03740 -0.08152 -0.00001 0.37142 39 A22 -0.02897 0.05427 -0.00035 0.38342 40 A23 -0.00348 0.01892 -0.00007 0.57313 41 A24 -0.01291 -0.00772 0.00010 0.59064 42 A25 0.07579 -0.00167 -0.00017 0.64859 43 A26 0.01913 -0.07218 0.000001000.00000 44 A27 0.00282 -0.12008 0.000001000.00000 45 A28 -0.03675 0.05186 0.000001000.00000 46 A29 0.00339 0.04045 0.000001000.00000 47 A30 -0.01158 -0.01030 0.000001000.00000 48 A31 -0.06052 0.13671 0.000001000.00000 49 A32 -0.00067 0.05859 0.000001000.00000 50 D1 0.11307 0.00755 0.000001000.00000 51 D2 0.11365 -0.01084 0.000001000.00000 52 D3 0.10182 0.02586 0.000001000.00000 53 D4 0.10239 0.00747 0.000001000.00000 54 D5 0.21925 -0.19967 0.000001000.00000 55 D6 0.21982 -0.21805 0.000001000.00000 56 D7 -0.11559 -0.02319 0.000001000.00000 57 D8 -0.12918 0.00223 0.000001000.00000 58 D9 -0.13990 -0.01509 0.000001000.00000 59 D10 -0.06408 -0.01834 0.000001000.00000 60 D11 -0.07767 0.00708 0.000001000.00000 61 D12 -0.08840 -0.01025 0.000001000.00000 62 D13 -0.11691 -0.04940 0.000001000.00000 63 D14 -0.13050 -0.02398 0.000001000.00000 64 D15 -0.14123 -0.04131 0.000001000.00000 65 D16 -0.02593 0.00455 0.000001000.00000 66 D17 -0.01164 0.01260 0.000001000.00000 67 D18 -0.02465 0.02050 0.000001000.00000 68 D19 -0.01036 0.02854 0.000001000.00000 69 D20 -0.11700 0.01401 0.000001000.00000 70 D21 -0.10037 0.03645 0.000001000.00000 71 D22 -0.19927 0.17181 0.000001000.00000 72 D23 -0.13134 0.00870 0.000001000.00000 73 D24 -0.11471 0.03114 0.000001000.00000 74 D25 -0.21361 0.16649 0.000001000.00000 75 D26 0.09117 0.03222 0.000001000.00000 76 D27 0.10244 0.00029 0.000001000.00000 77 D28 0.11289 0.01312 0.000001000.00000 78 D29 0.15715 0.00518 0.000001000.00000 79 D30 0.16842 -0.02674 0.000001000.00000 80 D31 0.17888 -0.01392 0.000001000.00000 81 D32 0.05931 0.04265 0.000001000.00000 82 D33 0.07058 0.01072 0.000001000.00000 83 D34 0.08103 0.02354 0.000001000.00000 84 D35 0.02038 -0.09958 0.000001000.00000 85 D36 -0.10676 0.03479 0.000001000.00000 86 D37 0.01323 -0.00618 0.000001000.00000 87 D38 -0.04316 0.05993 0.000001000.00000 88 D39 0.06985 -0.13816 0.000001000.00000 89 D40 0.05790 -0.05959 0.000001000.00000 90 D41 0.00151 0.00652 0.000001000.00000 91 D42 0.11451 -0.19156 0.000001000.00000 92 D43 -0.05619 0.09828 0.000001000.00000 93 D44 -0.11258 0.16439 0.000001000.00000 94 D45 0.00043 -0.03369 0.000001000.00000 95 D46 -0.06294 0.02537 0.000001000.00000 96 D47 0.04321 -0.13101 0.000001000.00000 97 D48 0.10231 -0.06536 0.000001000.00000 RFO step: Lambda0=6.425249014D-07 Lambda=-8.73693079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478640 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58886 -0.00017 0.00000 0.00013 0.00013 2.58899 R2 4.17882 0.00018 0.00000 -0.00457 -0.00457 4.17426 R3 2.03013 -0.00001 0.00000 -0.00003 -0.00003 2.03010 R4 2.02313 0.00012 0.00000 0.00041 0.00041 2.02354 R5 2.63613 -0.00027 0.00000 -0.00105 -0.00105 2.63508 R6 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R7 2.58867 -0.00001 0.00000 0.00028 0.00028 2.58894 R8 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17494 0.00012 0.00000 0.00132 0.00131 4.17624 R10 2.03014 -0.00005 0.00000 -0.00003 -0.00003 2.03011 R11 2.02256 0.00031 0.00000 0.00111 0.00111 2.02367 R12 2.59970 -0.00011 0.00000 0.00035 0.00034 2.60004 R13 2.03062 -0.00052 0.00000 -0.00166 -0.00166 2.02896 R14 2.02382 -0.00010 0.00000 -0.00036 -0.00036 2.02346 R15 2.02910 0.00001 0.00000 0.00003 0.00003 2.02912 R16 2.02309 0.00015 0.00000 0.00036 0.00036 2.02345 R17 4.44249 -0.00003 0.00000 -0.00427 -0.00427 4.43822 A1 1.77421 0.00004 0.00000 -0.00038 -0.00038 1.77383 A2 2.09278 0.00004 0.00000 0.00104 0.00104 2.09382 A3 2.10960 -0.00002 0.00000 -0.00098 -0.00098 2.10861 A4 1.80547 -0.00005 0.00000 -0.00041 -0.00040 1.80507 A5 1.49704 0.00001 0.00000 0.00182 0.00182 1.49886 A6 2.00162 -0.00002 0.00000 -0.00055 -0.00055 2.00108 A7 2.12061 0.00003 0.00000 -0.00061 -0.00061 2.12000 A8 2.07538 -0.00001 0.00000 0.00014 0.00014 2.07552 A9 2.06413 -0.00003 0.00000 0.00011 0.00011 2.06425 A10 2.11980 -0.00003 0.00000 0.00027 0.00026 2.12006 A11 2.06427 0.00000 0.00000 0.00004 0.00004 2.06432 A12 2.07562 0.00004 0.00000 -0.00016 -0.00016 2.07545 A13 1.77237 0.00003 0.00000 0.00069 0.00070 1.77307 A14 2.09410 0.00001 0.00000 -0.00036 -0.00036 2.09374 A15 2.10686 0.00010 0.00000 0.00198 0.00199 2.10884 A16 1.80427 -0.00002 0.00000 0.00073 0.00073 1.80500 A17 1.49989 -0.00003 0.00000 -0.00024 -0.00025 1.49964 A18 2.00311 -0.00010 0.00000 -0.00212 -0.00211 2.00099 A19 1.90461 -0.00003 0.00000 0.00002 0.00000 1.90461 A20 1.58638 0.00003 0.00000 0.00178 0.00178 1.58816 A21 1.60408 -0.00002 0.00000 -0.00215 -0.00214 1.60195 A22 2.09093 0.00000 0.00000 -0.00074 -0.00073 2.09020 A23 2.09361 0.00000 0.00000 0.00034 0.00034 2.09396 A24 2.00949 0.00000 0.00000 0.00059 0.00059 2.01008 A25 1.90531 -0.00006 0.00000 -0.00016 -0.00018 1.90513 A26 1.58981 0.00004 0.00000 -0.00142 -0.00142 1.58839 A27 1.59901 -0.00002 0.00000 0.00261 0.00263 1.60164 A28 2.08949 0.00001 0.00000 0.00050 0.00050 2.08999 A29 2.09429 0.00004 0.00000 -0.00030 -0.00030 2.09399 A30 2.01075 -0.00004 0.00000 -0.00069 -0.00069 2.01006 A31 1.45878 -0.00008 0.00000 0.00375 0.00375 1.46253 A32 1.37360 0.00016 0.00000 0.00276 0.00274 1.37635 D1 -1.02485 -0.00002 0.00000 -0.00094 -0.00093 -1.02578 D2 1.88365 -0.00004 0.00000 -0.00270 -0.00270 1.88095 D3 -2.99904 0.00000 0.00000 -0.00065 -0.00064 -2.99968 D4 -0.09053 -0.00002 0.00000 -0.00241 -0.00241 -0.09295 D5 0.58160 0.00002 0.00000 0.00077 0.00077 0.58237 D6 -2.79308 0.00000 0.00000 -0.00100 -0.00100 -2.79408 D7 0.87206 0.00002 0.00000 0.00940 0.00940 0.88146 D8 3.00327 0.00003 0.00000 0.00930 0.00930 3.01257 D9 -1.26830 0.00000 0.00000 0.00865 0.00864 -1.25966 D10 3.05272 0.00005 0.00000 0.01022 0.01022 3.06294 D11 -1.09926 0.00007 0.00000 0.01012 0.01012 -1.08913 D12 0.91236 0.00003 0.00000 0.00947 0.00947 0.92182 D13 -1.23404 0.00003 0.00000 0.01006 0.01006 -1.22397 D14 0.89718 0.00005 0.00000 0.00996 0.00996 0.90714 D15 2.90879 0.00001 0.00000 0.00931 0.00931 2.91809 D16 0.00211 -0.00002 0.00000 -0.00257 -0.00257 -0.00046 D17 2.90997 0.00001 0.00000 -0.00188 -0.00188 2.90809 D18 -2.90784 0.00000 0.00000 -0.00082 -0.00081 -2.90866 D19 0.00002 0.00003 0.00000 -0.00013 -0.00013 -0.00011 D20 1.02690 0.00005 0.00000 -0.00064 -0.00065 1.02625 D21 2.99890 0.00004 0.00000 0.00060 0.00059 2.99949 D22 -0.58119 0.00005 0.00000 -0.00122 -0.00122 -0.58242 D23 -1.87948 0.00003 0.00000 -0.00136 -0.00137 -1.88085 D24 0.09252 0.00002 0.00000 -0.00012 -0.00013 0.09239 D25 2.79561 0.00003 0.00000 -0.00195 -0.00194 2.79367 D26 -0.89200 0.00000 0.00000 0.00903 0.00903 -0.88296 D27 -3.02317 -0.00001 0.00000 0.00908 0.00908 -3.01409 D28 1.24964 -0.00001 0.00000 0.00848 0.00848 1.25812 D29 -3.07283 -0.00001 0.00000 0.00883 0.00883 -3.06400 D30 1.07919 -0.00002 0.00000 0.00888 0.00888 1.08806 D31 -0.93119 -0.00003 0.00000 0.00828 0.00828 -0.92291 D32 1.21178 0.00010 0.00000 0.01104 0.01104 1.22282 D33 -0.91939 0.00009 0.00000 0.01109 0.01109 -0.90830 D34 -2.92977 0.00008 0.00000 0.01049 0.01049 -2.91928 D35 2.13768 -0.00010 0.00000 -0.00269 -0.00271 2.13497 D36 -1.42092 -0.00008 0.00000 -0.00407 -0.00408 -1.42500 D37 0.01106 -0.00001 0.00000 -0.01022 -0.01022 0.00084 D38 -1.78317 -0.00002 0.00000 -0.00858 -0.00857 -1.79174 D39 1.81919 -0.00006 0.00000 -0.00720 -0.00720 1.81199 D40 1.80124 0.00002 0.00000 -0.00834 -0.00835 1.79289 D41 0.00701 0.00000 0.00000 -0.00669 -0.00670 0.00031 D42 -2.67382 -0.00003 0.00000 -0.00531 -0.00532 -2.67914 D43 -1.80263 0.00004 0.00000 -0.00771 -0.00771 -1.81034 D44 2.68632 0.00002 0.00000 -0.00606 -0.00606 2.68026 D45 0.00550 -0.00001 0.00000 -0.00468 -0.00468 0.00081 D46 -1.59054 0.00004 0.00000 -0.00393 -0.00393 -1.59447 D47 1.99204 0.00002 0.00000 -0.00449 -0.00450 1.98754 D48 -0.87087 0.00007 0.00000 0.00973 0.00974 -0.86114 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016246 0.001800 NO RMS Displacement 0.004786 0.001200 NO Predicted change in Energy=-4.058272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900038 -1.293724 -0.027495 2 6 0 1.854798 -2.028066 1.128224 3 6 0 1.877417 -3.422131 1.106201 4 6 0 1.945324 -4.117830 -0.072069 5 6 0 3.829424 -3.348719 -0.933821 6 6 0 3.806405 -1.973191 -0.912603 7 1 0 2.013073 -0.226414 0.018984 8 1 0 1.443132 -1.655801 -0.925701 9 1 0 2.020332 -1.531130 2.066379 10 1 0 2.059557 -3.942881 2.028225 11 1 0 2.093128 -5.181825 -0.059168 12 1 0 1.476066 -3.742834 -0.958611 13 1 0 3.643726 -3.870710 -1.853511 14 1 0 4.415750 -3.885095 -0.216137 15 1 0 3.602555 -1.429752 -1.815981 16 1 0 4.375406 -1.439846 -0.178905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370033 0.000000 3 C 2.411617 1.394423 0.000000 4 C 2.824821 2.411641 1.370010 0.000000 5 C 2.960906 3.145680 2.824431 2.209973 0.000000 6 C 2.208921 2.824315 3.145789 2.961350 1.375884 7 H 1.074284 2.121654 3.378321 3.893071 3.735740 8 H 1.070811 2.127594 2.727114 2.653765 2.925820 9 H 2.110720 1.074468 2.125618 3.357023 3.946853 10 H 3.357003 2.125664 1.074469 2.110661 3.501311 11 H 3.893022 3.378298 2.121589 1.074289 2.672082 12 H 2.654217 2.727407 2.127764 1.070879 2.386260 13 H 3.607720 3.935269 3.475768 2.473696 1.073679 14 H 3.616574 3.437200 2.899319 2.485544 1.070770 15 H 2.473005 3.475770 3.935076 3.607411 2.124173 16 H 2.484296 2.899665 3.438154 3.617778 2.124098 6 7 8 9 10 6 C 0.000000 7 H 2.671165 0.000000 8 H 2.384526 1.805660 0.000000 9 H 3.501401 2.427790 3.049794 0.000000 10 H 3.947104 4.225084 3.786343 2.412372 0.000000 11 H 3.736175 4.956674 3.688660 4.225024 2.427616 12 H 2.926471 3.689075 2.087552 3.786611 3.049864 13 H 2.124229 4.409780 3.257186 4.845057 4.193170 14 H 2.124087 4.383388 3.782815 4.060673 3.254558 15 H 1.073766 2.709533 2.346658 4.193618 4.845058 16 H 1.070763 2.663117 3.033574 3.255151 4.061991 11 12 13 14 15 11 H 0.000000 12 H 1.805674 0.000000 13 H 2.709805 2.348605 0.000000 14 H 2.664718 3.035334 1.810310 0.000000 15 H 4.409401 3.256899 2.441593 3.041299 0.000000 16 H 4.384694 3.783897 3.041178 2.445866 1.810364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426280 -1.412722 0.493730 2 6 0 -1.293276 -0.698385 -0.290509 3 6 0 -1.294616 0.696038 -0.290504 4 6 0 -0.429401 1.412098 0.494091 5 6 0 1.529175 0.689240 -0.230780 6 6 0 1.530365 -0.686643 -0.229928 7 1 0 -0.354143 -2.478589 0.380546 8 1 0 -0.122012 -1.043674 1.451781 9 1 0 -1.828416 -1.207836 -1.070615 10 1 0 -1.830630 1.204535 -1.070634 11 1 0 -0.359246 2.478082 0.380719 12 1 0 -0.124717 1.043876 1.452404 13 1 0 2.036418 1.223095 0.550560 14 1 0 1.422840 1.223557 -1.152598 15 1 0 2.038389 -1.218497 0.552387 16 1 0 1.425706 -1.222307 -1.151147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459209 3.6238408 2.3544656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5551254115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000037 -0.000868 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208426 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000039040 -0.000019271 -0.000049359 2 6 0.000042178 0.000005271 0.000017485 3 6 -0.000004313 0.000000997 -0.000011952 4 6 0.000022989 -0.000008312 -0.000066194 5 6 -0.000068133 0.000011610 0.000051872 6 6 0.000001177 0.000006878 -0.000017890 7 1 -0.000005693 0.000002986 0.000005830 8 1 -0.000026797 0.000027903 0.000028179 9 1 -0.000004353 0.000005340 -0.000000348 10 1 0.000000496 0.000003454 0.000002386 11 1 -0.000010119 -0.000003002 0.000005450 12 1 0.000050099 -0.000007800 0.000051487 13 1 -0.000007571 -0.000024064 -0.000052741 14 1 0.000003362 -0.000015830 0.000018758 15 1 0.000030037 0.000002541 -0.000003644 16 1 0.000015681 0.000011300 0.000020680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068133 RMS 0.000026209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055987 RMS 0.000015297 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07499 0.00174 0.01093 0.01499 0.01696 Eigenvalues --- 0.02008 0.02170 0.02200 0.02479 0.02982 Eigenvalues --- 0.03401 0.03413 0.04195 0.05026 0.05609 Eigenvalues --- 0.06048 0.06207 0.06756 0.06896 0.07526 Eigenvalues --- 0.08005 0.09251 0.11099 0.14609 0.14940 Eigenvalues --- 0.17215 0.18590 0.19181 0.26336 0.32238 Eigenvalues --- 0.33133 0.33798 0.34065 0.35431 0.35967 Eigenvalues --- 0.36012 0.37056 0.37142 0.38426 0.57313 Eigenvalues --- 0.59066 0.648601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D6 D5 D42 1 0.56094 0.47450 -0.21647 -0.19974 -0.18781 A5 D22 D25 D44 R12 1 -0.17405 0.16852 0.16493 0.15850 -0.14344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03004 -0.11138 -0.00002 -0.07499 2 R2 -0.48899 0.56094 -0.00001 0.00174 3 R3 0.00508 0.00153 0.00000 0.01093 4 R4 0.00552 -0.02339 0.00000 0.01499 5 R5 -0.03210 0.08037 0.00001 0.01696 6 R6 0.00245 0.00103 0.00000 0.02008 7 R7 0.02215 -0.10521 0.00000 0.02170 8 R8 0.00245 0.00072 0.00000 0.02200 9 R9 -0.28376 0.47450 0.00000 0.02479 10 R10 0.00508 0.00206 0.00002 0.02982 11 R11 -0.00543 0.01016 0.00000 0.03401 12 R12 0.05866 -0.14344 0.00000 0.03413 13 R13 -0.01131 -0.01182 -0.00001 0.04195 14 R14 0.00359 -0.00325 0.00000 0.05026 15 R15 0.00312 -0.00383 0.00000 0.05609 16 R16 0.00359 -0.01802 0.00001 0.06048 17 R17 -0.10133 0.06385 0.00000 0.06207 18 A1 0.03049 -0.02659 0.00002 0.06756 19 A2 0.04391 0.01627 -0.00001 0.06896 20 A3 -0.01469 0.06131 0.00000 0.07526 21 A4 -0.02493 -0.00427 -0.00001 0.08005 22 A5 0.07666 -0.17405 -0.00001 0.09251 23 A6 -0.06773 0.00772 -0.00001 0.11099 24 A7 0.06021 0.03444 0.00001 0.14609 25 A8 -0.03652 -0.00885 -0.00001 0.14940 26 A9 -0.02285 -0.02818 0.00004 0.17215 27 A10 0.05292 0.03786 -0.00007 0.18590 28 A11 -0.02515 -0.02924 -0.00002 0.19181 29 A12 -0.02416 -0.00707 -0.00008 0.26336 30 A13 -0.01403 0.00045 0.00000 0.32238 31 A14 -0.07236 0.02191 0.00003 0.33133 32 A15 -0.04690 0.03243 0.00002 0.33798 33 A16 0.04843 0.01076 0.00001 0.34065 34 A17 0.08539 -0.14021 -0.00001 0.35431 35 A18 0.07469 -0.00269 -0.00001 0.35967 36 A19 0.03562 -0.01638 -0.00001 0.36012 37 A20 0.02816 -0.05499 0.00000 0.37056 38 A21 0.03736 -0.07712 0.00000 0.37142 39 A22 -0.02920 0.05622 0.00006 0.38426 40 A23 -0.00330 0.01592 -0.00001 0.57313 41 A24 -0.01287 -0.00880 -0.00001 0.59066 42 A25 0.07584 -0.00114 0.00003 0.64860 43 A26 0.01883 -0.07180 0.000001000.00000 44 A27 0.00299 -0.11705 0.000001000.00000 45 A28 -0.03656 0.05298 0.000001000.00000 46 A29 0.00305 0.03807 0.000001000.00000 47 A30 -0.01155 -0.01053 0.000001000.00000 48 A31 -0.06096 0.13692 0.000001000.00000 49 A32 -0.00119 0.05710 0.000001000.00000 50 D1 0.11320 0.00886 0.000001000.00000 51 D2 0.11397 -0.00787 0.000001000.00000 52 D3 0.10186 0.02554 0.000001000.00000 53 D4 0.10263 0.00880 0.000001000.00000 54 D5 0.21923 -0.19974 0.000001000.00000 55 D6 0.22001 -0.21647 0.000001000.00000 56 D7 -0.11662 -0.02519 0.000001000.00000 57 D8 -0.13026 0.00179 0.000001000.00000 58 D9 -0.14092 -0.01577 0.000001000.00000 59 D10 -0.06504 -0.02049 0.000001000.00000 60 D11 -0.07868 0.00649 0.000001000.00000 61 D12 -0.08934 -0.01107 0.000001000.00000 62 D13 -0.11784 -0.05260 0.000001000.00000 63 D14 -0.13148 -0.02562 0.000001000.00000 64 D15 -0.14214 -0.04318 0.000001000.00000 65 D16 -0.02570 0.00684 0.000001000.00000 66 D17 -0.01153 0.01321 0.000001000.00000 67 D18 -0.02459 0.02102 0.000001000.00000 68 D19 -0.01042 0.02740 0.000001000.00000 69 D20 -0.11716 0.00981 0.000001000.00000 70 D21 -0.10073 0.03379 0.000001000.00000 71 D22 -0.19931 0.16852 0.000001000.00000 72 D23 -0.13137 0.00622 0.000001000.00000 73 D24 -0.11495 0.03020 0.000001000.00000 74 D25 -0.21353 0.16493 0.000001000.00000 75 D26 0.09013 0.03528 0.000001000.00000 76 D27 0.10150 0.00130 0.000001000.00000 77 D28 0.11191 0.01507 0.000001000.00000 78 D29 0.15631 0.00629 0.000001000.00000 79 D30 0.16767 -0.02769 0.000001000.00000 80 D31 0.17809 -0.01393 0.000001000.00000 81 D32 0.05843 0.04093 0.000001000.00000 82 D33 0.06979 0.00695 0.000001000.00000 83 D34 0.08021 0.02071 0.000001000.00000 84 D35 0.02024 -0.09674 0.000001000.00000 85 D36 -0.10657 0.03656 0.000001000.00000 86 D37 0.01344 -0.00646 0.000001000.00000 87 D38 -0.04274 0.05834 0.000001000.00000 88 D39 0.07022 -0.13544 0.000001000.00000 89 D40 0.05814 -0.05883 0.000001000.00000 90 D41 0.00196 0.00596 0.000001000.00000 91 D42 0.11492 -0.18781 0.000001000.00000 92 D43 -0.05607 0.09370 0.000001000.00000 93 D44 -0.11225 0.15850 0.000001000.00000 94 D45 0.00071 -0.03528 0.000001000.00000 95 D46 -0.06314 0.02514 0.000001000.00000 96 D47 0.04310 -0.12564 0.000001000.00000 97 D48 0.10141 -0.06827 0.000001000.00000 RFO step: Lambda0=7.219753316D-09 Lambda=-1.46532927D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041821 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00001 0.00000 -0.00001 -0.00001 2.58898 R2 4.17426 0.00003 0.00000 0.00010 0.00010 4.17435 R3 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R4 2.02354 -0.00002 0.00000 -0.00003 -0.00003 2.02351 R5 2.63508 0.00001 0.00000 0.00002 0.00002 2.63510 R6 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.58894 0.00001 0.00000 -0.00003 -0.00003 2.58892 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R9 4.17624 -0.00005 0.00000 0.00018 0.00018 4.17642 R10 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R11 2.02367 -0.00005 0.00000 -0.00026 -0.00026 2.02341 R12 2.60004 0.00003 0.00000 -0.00001 -0.00001 2.60004 R13 2.02896 0.00006 0.00000 0.00027 0.00027 2.02923 R14 2.02346 0.00002 0.00000 0.00007 0.00007 2.02353 R15 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 R16 2.02345 0.00003 0.00000 0.00002 0.00002 2.02347 R17 4.43822 -0.00001 0.00000 -0.00045 -0.00045 4.43778 A1 1.77383 -0.00004 0.00000 -0.00027 -0.00027 1.77356 A2 2.09382 0.00000 0.00000 -0.00006 -0.00006 2.09376 A3 2.10861 0.00000 0.00000 0.00010 0.00010 2.10871 A4 1.80507 0.00002 0.00000 0.00000 0.00000 1.80506 A5 1.49886 0.00004 0.00000 0.00021 0.00021 1.49908 A6 2.00108 -0.00001 0.00000 0.00000 0.00000 2.00108 A7 2.12000 0.00001 0.00000 0.00001 0.00001 2.12001 A8 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A9 2.06425 0.00000 0.00000 0.00004 0.00004 2.06428 A10 2.12006 0.00001 0.00000 0.00006 0.00006 2.12013 A11 2.06432 -0.00001 0.00000 -0.00004 -0.00004 2.06428 A12 2.07545 -0.00001 0.00000 -0.00003 -0.00003 2.07543 A13 1.77307 -0.00002 0.00000 0.00005 0.00005 1.77312 A14 2.09374 0.00000 0.00000 -0.00007 -0.00007 2.09367 A15 2.10884 -0.00001 0.00000 0.00000 0.00000 2.10884 A16 1.80500 0.00001 0.00000 0.00027 0.00027 1.80527 A17 1.49964 0.00001 0.00000 -0.00040 -0.00040 1.49923 A18 2.00099 0.00001 0.00000 0.00010 0.00010 2.00110 A19 1.90461 0.00002 0.00000 0.00010 0.00010 1.90471 A20 1.58816 0.00000 0.00000 0.00032 0.00032 1.58848 A21 1.60195 -0.00001 0.00000 -0.00025 -0.00025 1.60169 A22 2.09020 0.00000 0.00000 -0.00002 -0.00002 2.09018 A23 2.09396 0.00000 0.00000 0.00008 0.00008 2.09403 A24 2.01008 0.00000 0.00000 -0.00014 -0.00014 2.00994 A25 1.90513 0.00000 0.00000 -0.00008 -0.00008 1.90505 A26 1.58839 0.00001 0.00000 -0.00005 -0.00005 1.58834 A27 1.60164 0.00000 0.00000 0.00018 0.00018 1.60182 A28 2.08999 0.00000 0.00000 0.00006 0.00006 2.09005 A29 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A30 2.01006 0.00000 0.00000 -0.00008 -0.00008 2.00998 A31 1.46253 0.00001 0.00000 0.00071 0.00071 1.46323 A32 1.37635 -0.00002 0.00000 -0.00019 -0.00019 1.37616 D1 -1.02578 -0.00002 0.00000 -0.00038 -0.00038 -1.02616 D2 1.88095 -0.00001 0.00000 -0.00022 -0.00022 1.88073 D3 -2.99968 -0.00001 0.00000 -0.00015 -0.00015 -2.99983 D4 -0.09295 0.00001 0.00000 0.00000 0.00000 -0.09295 D5 0.58237 0.00001 0.00000 -0.00027 -0.00027 0.58211 D6 -2.79408 0.00002 0.00000 -0.00011 -0.00011 -2.79419 D7 0.88146 0.00001 0.00000 0.00090 0.00090 0.88236 D8 3.01257 0.00001 0.00000 0.00092 0.00092 3.01349 D9 -1.25966 0.00001 0.00000 0.00085 0.00085 -1.25881 D10 3.06294 -0.00001 0.00000 0.00071 0.00071 3.06365 D11 -1.08913 0.00000 0.00000 0.00074 0.00074 -1.08840 D12 0.92182 0.00000 0.00000 0.00067 0.00067 0.92249 D13 -1.22397 0.00000 0.00000 0.00077 0.00077 -1.22321 D14 0.90714 0.00000 0.00000 0.00079 0.00079 0.90793 D15 2.91809 0.00000 0.00000 0.00072 0.00072 2.91881 D16 -0.00046 0.00002 0.00000 0.00021 0.00021 -0.00025 D17 2.90809 0.00002 0.00000 0.00018 0.00018 2.90827 D18 -2.90866 0.00001 0.00000 0.00006 0.00006 -2.90860 D19 -0.00011 0.00001 0.00000 0.00003 0.00003 -0.00008 D20 1.02625 0.00001 0.00000 -0.00026 -0.00026 1.02599 D21 2.99949 0.00001 0.00000 0.00008 0.00008 2.99957 D22 -0.58242 0.00001 0.00000 0.00019 0.00019 -0.58223 D23 -1.88085 0.00001 0.00000 -0.00023 -0.00023 -1.88108 D24 0.09239 0.00001 0.00000 0.00011 0.00011 0.09250 D25 2.79367 0.00001 0.00000 0.00022 0.00022 2.79389 D26 -0.88296 0.00000 0.00000 0.00086 0.00086 -0.88211 D27 -3.01409 0.00000 0.00000 0.00072 0.00072 -3.01337 D28 1.25812 0.00000 0.00000 0.00086 0.00086 1.25898 D29 -3.06400 0.00000 0.00000 0.00080 0.00080 -3.06320 D30 1.08806 0.00000 0.00000 0.00066 0.00066 1.08872 D31 -0.92291 0.00000 0.00000 0.00080 0.00080 -0.92212 D32 1.22282 -0.00001 0.00000 0.00078 0.00078 1.22360 D33 -0.90830 -0.00001 0.00000 0.00064 0.00064 -0.90766 D34 -2.91928 -0.00001 0.00000 0.00078 0.00078 -2.91850 D35 2.13497 -0.00001 0.00000 -0.00032 -0.00032 2.13465 D36 -1.42500 0.00000 0.00000 -0.00025 -0.00025 -1.42525 D37 0.00084 0.00000 0.00000 -0.00094 -0.00094 -0.00010 D38 -1.79174 -0.00002 0.00000 -0.00085 -0.00085 -1.79259 D39 1.81199 -0.00001 0.00000 -0.00076 -0.00076 1.81123 D40 1.79289 0.00001 0.00000 -0.00048 -0.00048 1.79241 D41 0.00031 -0.00001 0.00000 -0.00039 -0.00039 -0.00008 D42 -2.67914 0.00001 0.00000 -0.00031 -0.00031 -2.67945 D43 -1.81034 0.00000 0.00000 -0.00072 -0.00072 -1.81107 D44 2.68026 -0.00001 0.00000 -0.00064 -0.00064 2.67963 D45 0.00081 0.00000 0.00000 -0.00055 -0.00055 0.00026 D46 -1.59447 -0.00002 0.00000 -0.00052 -0.00052 -1.59498 D47 1.98754 -0.00002 0.00000 -0.00034 -0.00034 1.98720 D48 -0.86114 0.00000 0.00000 0.00050 0.00050 -0.86064 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-6.965490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3398 1.5011 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2089 6.8527 1.5525 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 1.0858 1.1 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0708 1.0872 1.1 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 1.4714 1.3325 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0745 1.0897 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 1.3398 1.5011 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0745 1.0897 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 2.21 4.1908 1.5526 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0743 1.0858 1.1 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0709 1.0872 1.1 -DE/DX = -0.0001 ! ! R12 R(5,6) 1.3759 1.3259 1.5617 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0737 1.0983 1.0951 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0708 1.0983 1.0951 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0738 1.0983 1.0951 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0708 1.0983 1.0951 -DE/DX = 0.0 ! ! R17 R(12,13) 2.3486 3.4746 2.2592 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.6328 77.0164 116.2846 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.967 121.1749 108.2032 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.8147 122.5129 108.2007 -DE/DX = 0.0 ! ! A4 A(6,1,7) 103.4227 146.6025 109.5307 -DE/DX = 0.0 ! ! A5 A(6,1,8) 85.8785 54.0227 109.5219 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6533 116.3123 104.4343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.467 127.2785 124.9899 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.9184 117.8715 115.7782 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.2726 114.85 119.2319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4707 127.2785 124.9898 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.2767 114.85 119.2318 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.9148 117.8715 115.7784 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.5894 138.2658 116.2846 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9624 121.1749 108.1994 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.8277 122.5129 108.2048 -DE/DX = 0.0 ! ! A16 A(5,4,11) 103.419 74.5605 109.524 -DE/DX = 0.0 ! ! A17 A(5,4,12) 85.9229 58.7053 109.5282 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.6485 116.3123 104.4342 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1263 106.2055 118.7255 -DE/DX = 0.0 ! ! A20 A(4,5,13) 90.995 75.6262 108.0313 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.7847 86.9364 108.0338 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.7595 122.7159 108.0842 -DE/DX = 0.0 ! ! A23 A(6,5,14) 119.9749 122.718 108.092 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1692 114.5661 105.0588 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1559 45.4311 118.7255 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.008 123.9548 108.0333 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.767 101.5407 108.032 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7474 122.718 108.0898 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.9766 122.7159 108.0862 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.1679 114.5661 105.0586 -DE/DX = 0.0 ! ! A31 A(4,12,13) 83.7965 115.2966 70.5884 -DE/DX = 0.0 ! ! A32 A(5,13,12) 78.8588 95.5027 71.8509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.773 30.4709 0.0507 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 107.7706 -149.5291 -179.9507 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.869 -179.9999 -123.6546 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -5.3255 0.0 56.344 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 33.3676 0.0 123.7424 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -160.0888 180.0 -56.259 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.5038 -158.4146 -0.0952 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 172.6076 -53.8561 123.3271 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -72.1731 76.6137 -123.5113 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 175.4934 73.6048 122.9211 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -62.4028 178.1633 -113.6566 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 52.8165 -51.3669 -0.495 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -70.1285 -10.3134 -123.101 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 51.9752 94.2452 0.3213 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 167.1945 -135.285 113.4829 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0261 0.0004 0.0105 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 166.6214 -179.9996 179.9999 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -166.6537 -179.9996 -179.9881 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -0.0062 0.0005 0.0013 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 58.8 -77.8294 -0.0233 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 171.8582 -179.9999 123.6702 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -33.37 0.0 -123.7267 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -107.7647 102.1705 179.987 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 5.2936 0.0 -56.3195 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) 160.0653 180.0 56.2836 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -50.5901 -80.4744 -0.0261 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -172.6944 159.0916 -123.4389 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 72.085 42.7637 123.3996 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -175.5541 39.3362 -123.0319 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 62.3415 -81.0979 113.5554 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -52.8791 162.5743 0.3938 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 70.0626 174.2503 122.9905 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -52.0417 53.8163 -0.4223 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -167.2623 -62.5116 -113.5839 -DE/DX = 0.0 ! ! D35 D(3,4,12,13) 122.3247 -146.266 127.887 -DE/DX = 0.0 ! ! D36 D(11,4,12,13) -81.6467 33.734 -117.0162 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 0.0479 24.324 0.0845 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -102.6594 -83.0754 -123.3098 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 103.8194 96.926 123.4739 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 102.725 107.3991 123.4711 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 0.0178 -0.0002 0.0768 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) -153.5034 -179.9988 -113.1395 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) -103.725 -72.6004 -123.3123 -DE/DX = 0.0 ! ! D44 D(14,5,6,15) 153.5678 -179.9998 113.2934 -DE/DX = 0.0 ! ! D45 D(14,5,6,16) 0.0465 0.0016 0.0771 -DE/DX = 0.0 ! ! D46 D(6,5,13,12) -91.3562 -112.7632 -129.4389 -DE/DX = 0.0 ! ! D47 D(14,5,13,12) 113.8778 67.2364 115.3373 -DE/DX = 0.0 ! ! D48 D(4,12,13,5) -49.3395 63.5596 -0.2902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900038 -1.293724 -0.027495 2 6 0 1.854798 -2.028066 1.128224 3 6 0 1.877417 -3.422131 1.106201 4 6 0 1.945324 -4.117830 -0.072069 5 6 0 3.829424 -3.348719 -0.933821 6 6 0 3.806405 -1.973191 -0.912603 7 1 0 2.013073 -0.226414 0.018984 8 1 0 1.443132 -1.655801 -0.925701 9 1 0 2.020332 -1.531130 2.066379 10 1 0 2.059557 -3.942881 2.028225 11 1 0 2.093128 -5.181825 -0.059168 12 1 0 1.476066 -3.742834 -0.958611 13 1 0 3.643726 -3.870710 -1.853511 14 1 0 4.415750 -3.885095 -0.216137 15 1 0 3.602555 -1.429752 -1.815981 16 1 0 4.375406 -1.439846 -0.178905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370033 0.000000 3 C 2.411617 1.394423 0.000000 4 C 2.824821 2.411641 1.370010 0.000000 5 C 2.960906 3.145680 2.824431 2.209973 0.000000 6 C 2.208921 2.824315 3.145789 2.961350 1.375884 7 H 1.074284 2.121654 3.378321 3.893071 3.735740 8 H 1.070811 2.127594 2.727114 2.653765 2.925820 9 H 2.110720 1.074468 2.125618 3.357023 3.946853 10 H 3.357003 2.125664 1.074469 2.110661 3.501311 11 H 3.893022 3.378298 2.121589 1.074289 2.672082 12 H 2.654217 2.727407 2.127764 1.070879 2.386260 13 H 3.607720 3.935269 3.475768 2.473696 1.073679 14 H 3.616574 3.437200 2.899319 2.485544 1.070770 15 H 2.473005 3.475770 3.935076 3.607411 2.124173 16 H 2.484296 2.899665 3.438154 3.617778 2.124098 6 7 8 9 10 6 C 0.000000 7 H 2.671165 0.000000 8 H 2.384526 1.805660 0.000000 9 H 3.501401 2.427790 3.049794 0.000000 10 H 3.947104 4.225084 3.786343 2.412372 0.000000 11 H 3.736175 4.956674 3.688660 4.225024 2.427616 12 H 2.926471 3.689075 2.087552 3.786611 3.049864 13 H 2.124229 4.409780 3.257186 4.845057 4.193170 14 H 2.124087 4.383388 3.782815 4.060673 3.254558 15 H 1.073766 2.709533 2.346658 4.193618 4.845058 16 H 1.070763 2.663117 3.033574 3.255151 4.061991 11 12 13 14 15 11 H 0.000000 12 H 1.805674 0.000000 13 H 2.709805 2.348605 0.000000 14 H 2.664718 3.035334 1.810310 0.000000 15 H 4.409401 3.256899 2.441593 3.041299 0.000000 16 H 4.384694 3.783897 3.041178 2.445866 1.810364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426280 -1.412722 0.493730 2 6 0 -1.293276 -0.698385 -0.290509 3 6 0 -1.294616 0.696038 -0.290504 4 6 0 -0.429401 1.412098 0.494091 5 6 0 1.529175 0.689240 -0.230780 6 6 0 1.530365 -0.686643 -0.229928 7 1 0 -0.354143 -2.478589 0.380546 8 1 0 -0.122012 -1.043674 1.451781 9 1 0 -1.828416 -1.207836 -1.070615 10 1 0 -1.830630 1.204535 -1.070634 11 1 0 -0.359246 2.478082 0.380719 12 1 0 -0.124717 1.043876 1.452404 13 1 0 2.036418 1.223095 0.550560 14 1 0 1.422840 1.223557 -1.152598 15 1 0 2.038389 -1.218497 0.552387 16 1 0 1.425706 -1.222307 -1.151147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459209 3.6238408 2.3544656 ********************************************************************** 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 -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79319 -0.71236 -0.67579 -0.63969 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17294 0.26624 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32852 0.33400 0.33555 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39623 0.43799 0.44673 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60229 0.66367 0.83947 0.88184 0.92841 Alpha virt. eigenvalues -- 0.97470 1.00369 1.00716 1.02727 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10661 1.12708 1.18701 Alpha virt. eigenvalues -- 1.20800 1.30187 1.31991 1.32447 1.33319 Alpha virt. eigenvalues -- 1.37296 1.38082 1.39955 1.42614 1.44081 Alpha virt. eigenvalues -- 1.47234 1.52609 1.57270 1.63113 1.67553 Alpha virt. eigenvalues -- 1.78631 1.88032 1.92906 2.21324 2.29873 Alpha virt. eigenvalues -- 2.77321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308201 0.464781 -0.101942 -0.029708 -0.016183 0.057140 2 C 0.464781 5.237749 0.426769 -0.101942 -0.023497 -0.028686 3 C -0.101942 0.426769 5.237687 0.464805 -0.028639 -0.023475 4 C -0.029708 -0.101942 0.464805 5.307866 0.057275 -0.016142 5 C -0.016183 -0.023497 -0.028639 0.057275 5.343331 0.439412 6 C 0.057140 -0.028686 -0.023475 -0.016142 0.439412 5.343792 7 H 0.391028 -0.046088 0.003348 0.000195 0.000409 -0.005151 8 H 0.400335 -0.053660 0.000361 -0.000044 -0.004685 -0.018219 9 H -0.038989 0.406085 -0.038919 0.002421 -0.000030 0.000678 10 H 0.002419 -0.038913 0.406084 -0.038992 0.000680 -0.000030 11 H 0.000195 0.003348 -0.046109 0.391033 -0.005131 0.000407 12 H -0.000051 0.000359 -0.053648 0.400304 -0.018123 -0.004675 13 H 0.001091 0.000116 0.000489 -0.010772 0.392417 -0.049503 14 H 0.000840 0.000717 -0.003421 -0.010030 0.396614 -0.046153 15 H -0.010809 0.000494 0.000116 0.001090 -0.049511 0.392405 16 H -0.010079 -0.003435 0.000715 0.000842 -0.046136 0.396630 7 8 9 10 11 12 1 C 0.391028 0.400335 -0.038989 0.002419 0.000195 -0.000051 2 C -0.046088 -0.053660 0.406085 -0.038913 0.003348 0.000359 3 C 0.003348 0.000361 -0.038919 0.406084 -0.046109 -0.053648 4 C 0.000195 -0.000044 0.002421 -0.038992 0.391033 0.400304 5 C 0.000409 -0.004685 -0.000030 0.000680 -0.005131 -0.018123 6 C -0.005151 -0.018219 0.000678 -0.000030 0.000407 -0.004675 7 H 0.470308 -0.024167 -0.002545 -0.000044 -0.000001 -0.000035 8 H -0.024167 0.464901 0.001903 0.000042 -0.000035 0.004268 9 H -0.002545 0.001903 0.451178 -0.001634 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001634 0.451150 -0.002546 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002546 0.470334 -0.024177 12 H -0.000035 0.004268 0.000042 0.001903 -0.024177 0.464920 13 H -0.000009 0.000160 0.000001 -0.000006 -0.000034 -0.001609 14 H -0.000011 0.000012 0.000006 0.000067 -0.000222 0.000589 15 H -0.000034 -0.001620 -0.000007 0.000001 -0.000009 0.000160 16 H -0.000224 0.000592 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.001091 0.000840 -0.010809 -0.010079 2 C 0.000116 0.000717 0.000494 -0.003435 3 C 0.000489 -0.003421 0.000116 0.000715 4 C -0.010772 -0.010030 0.001090 0.000842 5 C 0.392417 0.396614 -0.049511 -0.046136 6 C -0.049503 -0.046153 0.392405 0.396630 7 H -0.000009 -0.000011 -0.000034 -0.000224 8 H 0.000160 0.000012 -0.001620 0.000592 9 H 0.000001 0.000006 -0.000007 0.000067 10 H -0.000006 0.000067 0.000001 0.000006 11 H -0.000034 -0.000222 -0.000009 -0.000011 12 H -0.001609 0.000589 0.000160 0.000012 13 H 0.478545 -0.024573 -0.002415 0.002163 14 H -0.024573 0.461735 0.002165 -0.002517 15 H -0.002415 0.002165 0.478640 -0.024573 16 H 0.002163 -0.002517 -0.024573 0.461687 Mulliken charges: 1 1 C -0.418270 2 C -0.244196 3 C -0.244223 4 C -0.418202 5 C -0.438203 6 C -0.438431 7 H 0.213019 8 H 0.229857 9 H 0.219787 10 H 0.219813 11 H 0.213000 12 H 0.229761 13 H 0.213940 14 H 0.224181 15 H 0.213905 16 H 0.224260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024607 2 C -0.024409 3 C -0.024409 4 C 0.024559 5 C -0.000082 6 C -0.000266 Electronic spatial extent (au): = 597.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5725 Y= 0.0006 Z= 0.0643 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4368 YY= -35.8799 ZZ= -37.4494 XY= -0.0066 XZ= 3.1314 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8481 YY= 2.7088 ZZ= 1.1393 XY= -0.0066 XZ= 3.1314 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5868 YYY= 0.0036 ZZZ= 0.4218 XYY= 1.5854 XXY= 0.0018 XXZ= -2.4965 XZZ= 1.1470 YZZ= 0.0026 YYZ= -1.1570 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2082 YYYY= -301.8500 ZZZZ= -99.5373 XXXY= -0.0230 XXXZ= 20.6163 YYYX= -0.0277 YYYZ= 0.0210 ZZZX= 4.3644 ZZZY= 0.0041 XXYY= -119.1905 XXZZ= -80.2024 YYZZ= -69.6651 XXYZ= 0.0086 YYXZ= 5.4955 ZZXY= -0.0053 N-N= 2.275551254115D+02 E-N=-9.934106667425D+02 KE= 2.311842487744D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|LKB10|29-Oct-2013|0 ||# opt=(calcfc,qst3) freq hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,1.9000375559,-1.2937235895,-0.0274947437|C,1.8547981,-2.02 80656708,1.128224244|C,1.8774173189,-3.4221313686,1.1062010961|C,1.945 3240445,-4.1178302833,-0.072068617|C,3.8294238134,-3.3487190839,-0.933 8211302|C,3.8064050275,-1.9731914662,-0.9126032173|H,2.0130732862,-0.2 264141138,0.0189837741|H,1.4431323871,-1.6558014618,-0.9257007688|H,2. 020331667,-1.5311297286,2.0663789179|H,2.0595569176,-3.9428809904,2.02 82253129|H,2.0931276311,-5.1818250829,-0.059168043|H,1.4760658426,-3.7 428338488,-0.9586109231|H,3.6437256935,-3.8707098786,-1.8535110089|H,4 .4157504563,-3.8850953881,-0.2161367554|H,3.6025554087,-1.4297520847,- 1.8159810201|H,4.3754064396,-1.43984555,-0.1789046576||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6032084|RMSD=6.320e-009|RMSF=2.621e-005|Di pole=0.1411747,0.0050657,-0.1772225|Quadrupole=-3.3299361,2.0114027,1. 3185333,-0.1156553,1.8569042,0.0411572|PG=C01 [X(C6H10)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:19:17 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9000375559,-1.2937235895,-0.0274947437 C,0,1.8547981,-2.0280656708,1.128224244 C,0,1.8774173189,-3.4221313686,1.1062010961 C,0,1.9453240445,-4.1178302833,-0.072068617 C,0,3.8294238134,-3.3487190839,-0.9338211302 C,0,3.8064050275,-1.9731914662,-0.9126032173 H,0,2.0130732862,-0.2264141138,0.0189837741 H,0,1.4431323871,-1.6558014618,-0.9257007688 H,0,2.020331667,-1.5311297286,2.0663789179 H,0,2.0595569176,-3.9428809904,2.0282253129 H,0,2.0931276311,-5.1818250829,-0.059168043 H,0,1.4760658426,-3.7428338488,-0.9586109231 H,0,3.6437256935,-3.8707098786,-1.8535110089 H,0,4.4157504563,-3.8850953881,-0.2161367554 H,0,3.6025554087,-1.4297520847,-1.8159810201 H,0,4.3754064396,-1.43984555,-0.1789046576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2089 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.21 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0709 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0737 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(12,13) 2.3486 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.6328 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.967 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 120.8147 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 103.4227 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 85.8785 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6533 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.467 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 118.9184 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.2726 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4707 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.2767 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 118.9148 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.5894 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9624 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 120.8277 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 103.419 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 85.9229 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.6485 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1263 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 90.995 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 91.7847 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 119.7595 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 119.9749 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1692 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.1559 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.008 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.767 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7474 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.9766 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 115.1679 calculate D2E/DX2 analytically ! ! A31 A(4,12,13) 83.7965 calculate D2E/DX2 analytically ! ! A32 A(5,13,12) 78.8588 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.773 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 107.7706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.869 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -5.3255 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 33.3676 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -160.0888 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.5038 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 172.6076 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -72.1731 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 175.4934 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -62.4028 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 52.8165 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -70.1285 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 51.9752 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 167.1945 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0261 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 166.6214 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -166.6537 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,10) -0.0062 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 58.8 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 171.8582 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -33.37 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -107.7647 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,11) 5.2936 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,12) 160.0653 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -50.5901 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) -172.6944 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 72.085 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -175.5541 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,13) 62.3415 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,14) -52.8791 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 70.0626 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -52.0417 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -167.2623 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,13) 122.3247 calculate D2E/DX2 analytically ! ! D36 D(11,4,12,13) -81.6467 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 0.0479 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -102.6594 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 103.8194 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) 102.725 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) 0.0178 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) -153.5034 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) -103.725 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,15) 153.5678 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,16) 0.0465 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,12) -91.3562 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,12) 113.8778 calculate D2E/DX2 analytically ! ! D48 D(4,12,13,5) -49.3395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900038 -1.293724 -0.027495 2 6 0 1.854798 -2.028066 1.128224 3 6 0 1.877417 -3.422131 1.106201 4 6 0 1.945324 -4.117830 -0.072069 5 6 0 3.829424 -3.348719 -0.933821 6 6 0 3.806405 -1.973191 -0.912603 7 1 0 2.013073 -0.226414 0.018984 8 1 0 1.443132 -1.655801 -0.925701 9 1 0 2.020332 -1.531130 2.066379 10 1 0 2.059557 -3.942881 2.028225 11 1 0 2.093128 -5.181825 -0.059168 12 1 0 1.476066 -3.742834 -0.958611 13 1 0 3.643726 -3.870710 -1.853511 14 1 0 4.415750 -3.885095 -0.216137 15 1 0 3.602555 -1.429752 -1.815981 16 1 0 4.375406 -1.439846 -0.178905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370033 0.000000 3 C 2.411617 1.394423 0.000000 4 C 2.824821 2.411641 1.370010 0.000000 5 C 2.960906 3.145680 2.824431 2.209973 0.000000 6 C 2.208921 2.824315 3.145789 2.961350 1.375884 7 H 1.074284 2.121654 3.378321 3.893071 3.735740 8 H 1.070811 2.127594 2.727114 2.653765 2.925820 9 H 2.110720 1.074468 2.125618 3.357023 3.946853 10 H 3.357003 2.125664 1.074469 2.110661 3.501311 11 H 3.893022 3.378298 2.121589 1.074289 2.672082 12 H 2.654217 2.727407 2.127764 1.070879 2.386260 13 H 3.607720 3.935269 3.475768 2.473696 1.073679 14 H 3.616574 3.437200 2.899319 2.485544 1.070770 15 H 2.473005 3.475770 3.935076 3.607411 2.124173 16 H 2.484296 2.899665 3.438154 3.617778 2.124098 6 7 8 9 10 6 C 0.000000 7 H 2.671165 0.000000 8 H 2.384526 1.805660 0.000000 9 H 3.501401 2.427790 3.049794 0.000000 10 H 3.947104 4.225084 3.786343 2.412372 0.000000 11 H 3.736175 4.956674 3.688660 4.225024 2.427616 12 H 2.926471 3.689075 2.087552 3.786611 3.049864 13 H 2.124229 4.409780 3.257186 4.845057 4.193170 14 H 2.124087 4.383388 3.782815 4.060673 3.254558 15 H 1.073766 2.709533 2.346658 4.193618 4.845058 16 H 1.070763 2.663117 3.033574 3.255151 4.061991 11 12 13 14 15 11 H 0.000000 12 H 1.805674 0.000000 13 H 2.709805 2.348605 0.000000 14 H 2.664718 3.035334 1.810310 0.000000 15 H 4.409401 3.256899 2.441593 3.041299 0.000000 16 H 4.384694 3.783897 3.041178 2.445866 1.810364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426280 -1.412722 0.493730 2 6 0 -1.293276 -0.698385 -0.290509 3 6 0 -1.294616 0.696038 -0.290504 4 6 0 -0.429401 1.412098 0.494091 5 6 0 1.529175 0.689240 -0.230780 6 6 0 1.530365 -0.686643 -0.229928 7 1 0 -0.354143 -2.478589 0.380546 8 1 0 -0.122012 -1.043674 1.451781 9 1 0 -1.828416 -1.207836 -1.070615 10 1 0 -1.830630 1.204535 -1.070634 11 1 0 -0.359246 2.478082 0.380719 12 1 0 -0.124717 1.043876 1.452404 13 1 0 2.036418 1.223095 0.550560 14 1 0 1.422840 1.223557 -1.152598 15 1 0 2.038389 -1.218497 0.552387 16 1 0 1.425706 -1.222307 -1.151147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459209 3.6238408 2.3544656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5551254115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208426 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0018 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=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+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= 2.86D+00 4.56D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-09 1.34D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-10 2.70D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.49D-12 4.60D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.24D-14 5.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79319 -0.71236 -0.67579 -0.63969 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17294 0.26624 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32852 0.33400 0.33555 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39623 0.43799 0.44673 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60229 0.66367 0.83947 0.88184 0.92841 Alpha virt. eigenvalues -- 0.97470 1.00369 1.00716 1.02727 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10661 1.12708 1.18701 Alpha virt. eigenvalues -- 1.20800 1.30187 1.31991 1.32447 1.33319 Alpha virt. eigenvalues -- 1.37296 1.38082 1.39955 1.42614 1.44081 Alpha virt. eigenvalues -- 1.47234 1.52609 1.57270 1.63113 1.67553 Alpha virt. eigenvalues -- 1.78631 1.88032 1.92906 2.21324 2.29873 Alpha virt. eigenvalues -- 2.77321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308201 0.464781 -0.101942 -0.029708 -0.016183 0.057140 2 C 0.464781 5.237749 0.426769 -0.101942 -0.023497 -0.028686 3 C -0.101942 0.426769 5.237687 0.464805 -0.028639 -0.023475 4 C -0.029708 -0.101942 0.464805 5.307866 0.057275 -0.016142 5 C -0.016183 -0.023497 -0.028639 0.057275 5.343331 0.439412 6 C 0.057140 -0.028686 -0.023475 -0.016142 0.439412 5.343792 7 H 0.391028 -0.046088 0.003348 0.000195 0.000409 -0.005151 8 H 0.400335 -0.053660 0.000361 -0.000044 -0.004685 -0.018219 9 H -0.038989 0.406085 -0.038919 0.002421 -0.000030 0.000678 10 H 0.002419 -0.038913 0.406084 -0.038992 0.000680 -0.000030 11 H 0.000195 0.003348 -0.046109 0.391033 -0.005131 0.000407 12 H -0.000051 0.000359 -0.053648 0.400304 -0.018123 -0.004675 13 H 0.001091 0.000116 0.000489 -0.010772 0.392417 -0.049503 14 H 0.000840 0.000717 -0.003421 -0.010030 0.396614 -0.046153 15 H -0.010809 0.000494 0.000116 0.001090 -0.049511 0.392405 16 H -0.010079 -0.003435 0.000715 0.000842 -0.046136 0.396630 7 8 9 10 11 12 1 C 0.391028 0.400335 -0.038989 0.002419 0.000195 -0.000051 2 C -0.046088 -0.053660 0.406085 -0.038913 0.003348 0.000359 3 C 0.003348 0.000361 -0.038919 0.406084 -0.046109 -0.053648 4 C 0.000195 -0.000044 0.002421 -0.038992 0.391033 0.400304 5 C 0.000409 -0.004685 -0.000030 0.000680 -0.005131 -0.018123 6 C -0.005151 -0.018219 0.000678 -0.000030 0.000407 -0.004675 7 H 0.470308 -0.024167 -0.002545 -0.000044 -0.000001 -0.000035 8 H -0.024167 0.464901 0.001903 0.000042 -0.000035 0.004268 9 H -0.002545 0.001903 0.451178 -0.001634 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001634 0.451150 -0.002546 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002546 0.470334 -0.024177 12 H -0.000035 0.004268 0.000042 0.001903 -0.024177 0.464920 13 H -0.000009 0.000160 0.000001 -0.000006 -0.000034 -0.001609 14 H -0.000011 0.000012 0.000006 0.000067 -0.000222 0.000589 15 H -0.000034 -0.001620 -0.000007 0.000001 -0.000009 0.000160 16 H -0.000224 0.000592 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.001091 0.000840 -0.010809 -0.010079 2 C 0.000116 0.000717 0.000494 -0.003435 3 C 0.000489 -0.003421 0.000116 0.000715 4 C -0.010772 -0.010030 0.001090 0.000842 5 C 0.392417 0.396614 -0.049511 -0.046136 6 C -0.049503 -0.046153 0.392405 0.396630 7 H -0.000009 -0.000011 -0.000034 -0.000224 8 H 0.000160 0.000012 -0.001620 0.000592 9 H 0.000001 0.000006 -0.000007 0.000067 10 H -0.000006 0.000067 0.000001 0.000006 11 H -0.000034 -0.000222 -0.000009 -0.000011 12 H -0.001609 0.000589 0.000160 0.000012 13 H 0.478545 -0.024573 -0.002415 0.002163 14 H -0.024573 0.461735 0.002165 -0.002517 15 H -0.002415 0.002165 0.478640 -0.024573 16 H 0.002163 -0.002517 -0.024573 0.461687 Mulliken charges: 1 1 C -0.418270 2 C -0.244196 3 C -0.244222 4 C -0.418202 5 C -0.438203 6 C -0.438431 7 H 0.213019 8 H 0.229857 9 H 0.219787 10 H 0.219813 11 H 0.213000 12 H 0.229761 13 H 0.213940 14 H 0.224181 15 H 0.213905 16 H 0.224260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024607 2 C -0.024409 3 C -0.024409 4 C 0.024559 5 C -0.000083 6 C -0.000266 APT charges: 1 1 C 0.065813 2 C -0.109262 3 C -0.109039 4 C 0.065685 5 C -0.047961 6 C -0.048136 7 H 0.016427 8 H 0.012534 9 H 0.029502 10 H 0.029488 11 H 0.016360 12 H 0.012547 13 H 0.023943 14 H 0.009084 15 H 0.023845 16 H 0.009169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094775 2 C -0.079760 3 C -0.079551 4 C 0.094592 5 C -0.014934 6 C -0.015122 Electronic spatial extent (au): = 597.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5725 Y= 0.0006 Z= 0.0643 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4368 YY= -35.8799 ZZ= -37.4494 XY= -0.0066 XZ= 3.1314 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8481 YY= 2.7088 ZZ= 1.1393 XY= -0.0066 XZ= 3.1314 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5868 YYY= 0.0036 ZZZ= 0.4218 XYY= 1.5854 XXY= 0.0018 XXZ= -2.4965 XZZ= 1.1470 YZZ= 0.0026 YYZ= -1.1570 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2082 YYYY= -301.8500 ZZZZ= -99.5373 XXXY= -0.0230 XXXZ= 20.6163 YYYX= -0.0277 YYYZ= 0.0210 ZZZX= 4.3644 ZZZY= 0.0041 XXYY= -119.1905 XXZZ= -80.2024 YYZZ= -69.6651 XXYZ= 0.0086 YYXZ= 5.4955 ZZXY= -0.0053 N-N= 2.275551254115D+02 E-N=-9.934106673999D+02 KE= 2.311842490023D+02 Exact polarizability: 65.875 -0.009 73.831 7.840 0.009 45.328 Approx polarizability: 63.474 -0.007 72.908 9.108 0.009 42.208 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 --- -818.5260 -3.8715 -1.6339 -0.0008 0.0003 0.0004 Low frequencies --- 2.4880 166.3167 284.4389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8812470 2.3432471 1.2187059 Diagonal vibrational hyperpolarizability: 62.9113818 -0.0247950 4.2382745 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 -- -818.5260 166.3165 284.4389 Red. masses -- 7.0066 2.0102 4.4046 Frc consts -- 2.7658 0.0328 0.2100 IR Inten -- 9.3050 0.6924 1.1438 Raman Activ -- 185.7611 0.1520 5.9164 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 2 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 5 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 6 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 7 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 8 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 9 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.12 10 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 11 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 12 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 13 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 14 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.10 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.4435 427.0121 476.4436 Red. masses -- 2.7561 2.5598 2.6377 Frc consts -- 0.1709 0.2750 0.3528 IR Inten -- 0.5635 0.2506 2.9878 Raman Activ -- 10.2515 8.2681 7.0952 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7660 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 -0.04 -0.03 0.03 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 -0.05 -0.07 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 -0.05 0.07 4 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 0.04 -0.03 -0.03 5 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 0.08 -0.06 6 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 0.08 0.06 7 1 -0.03 0.03 0.28 0.04 0.20 0.33 0.14 -0.01 -0.05 8 1 -0.13 0.14 0.15 0.00 0.47 -0.06 -0.30 -0.06 0.13 9 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 0.21 -0.02 -0.21 10 1 0.37 0.03 -0.22 -0.16 0.12 0.07 -0.21 -0.02 0.21 11 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 -0.14 -0.01 0.05 12 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 0.30 -0.05 -0.13 13 1 0.00 0.00 -0.15 0.05 0.01 0.01 0.29 0.01 -0.05 14 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 0.33 0.07 -0.09 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 -0.29 0.01 0.05 16 1 -0.26 0.00 -0.05 0.09 -0.01 -0.01 -0.33 0.06 0.09 7 8 9 A A A Frequencies -- 567.5374 668.9182 730.5934 Red. masses -- 2.6457 2.0085 1.1031 Frc consts -- 0.5021 0.5295 0.3469 IR Inten -- 0.5539 0.2287 4.0791 Raman Activ -- 6.5023 1.1958 15.1238 Depolar (P) -- 0.7500 0.7500 0.6006 Depolar (U) -- 0.8571 0.8571 0.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 4 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.12 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 6 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 7 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 8 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 9 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 10 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 11 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 12 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 13 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 14 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.6244 867.8987 896.4988 Red. masses -- 1.2067 1.2977 1.4423 Frc consts -- 0.4433 0.5759 0.6830 IR Inten -- 45.8498 0.7430 1.1260 Raman Activ -- 9.6637 107.6001 4.5558 Depolar (P) -- 0.6656 0.2146 0.7496 Depolar (U) -- 0.7992 0.3534 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 2 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 3 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 5 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 6 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 7 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 8 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 9 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 10 1 0.37 -0.04 -0.28 -0.04 0.04 0.07 0.09 -0.01 -0.12 11 1 0.36 -0.11 -0.29 0.24 -0.04 -0.03 0.44 -0.11 -0.32 12 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.12 0.18 13 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.06 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.00 -0.02 0.03 13 14 15 A A A Frequencies -- 966.4447 1045.3273 1090.3590 Red. masses -- 1.0262 1.7378 1.2146 Frc consts -- 0.5647 1.1188 0.8508 IR Inten -- 0.4569 16.8849 18.7318 Raman Activ -- 7.3676 11.2989 6.5187 Depolar (P) -- 0.6251 0.0497 0.1015 Depolar (U) -- 0.7693 0.0946 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 3 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 5 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 7 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 8 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 9 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 10 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 11 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 12 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 13 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.08 0.03 0.02 14 1 -0.10 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 15 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 16 1 -0.09 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1098.0129 1115.8615 1145.9440 Red. masses -- 1.1651 1.1512 1.2013 Frc consts -- 0.8276 0.8445 0.9294 IR Inten -- 16.0015 0.6103 12.5258 Raman Activ -- 1.8833 0.4096 0.8693 Depolar (P) -- 0.7498 0.7499 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 2 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 3 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 5 6 0.05 -0.01 -0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 6 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 7 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 8 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 9 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 10 1 0.03 0.04 0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 11 1 0.27 -0.04 -0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 12 1 0.30 -0.07 -0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 13 1 -0.44 0.08 0.21 0.28 0.07 -0.16 -0.08 -0.03 0.04 14 1 -0.13 0.11 0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 15 1 0.44 0.08 -0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 16 1 0.12 0.11 -0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.2727 1176.7412 1213.3855 Red. masses -- 1.2805 1.2088 1.4724 Frc consts -- 1.0439 0.9862 1.2773 IR Inten -- 13.4409 46.4367 1.0058 Raman Activ -- 0.8887 1.1877 12.8701 Depolar (P) -- 0.6681 0.5604 0.1320 Depolar (U) -- 0.8010 0.7183 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.07 0.00 -0.06 -0.07 0.01 -0.04 2 6 0.01 0.02 0.00 0.00 0.01 0.03 0.07 0.08 0.05 3 6 -0.01 0.01 0.03 0.01 -0.02 0.02 0.07 -0.08 0.05 4 6 0.08 -0.02 -0.05 0.01 0.02 -0.02 -0.07 -0.01 -0.04 5 6 0.09 -0.01 -0.04 0.01 0.02 -0.01 -0.02 -0.01 0.01 6 6 -0.04 -0.02 0.02 0.08 0.00 -0.03 -0.02 0.01 0.01 7 1 0.18 0.00 0.00 -0.24 -0.05 0.20 0.28 0.04 0.01 8 1 0.13 0.09 -0.09 -0.56 -0.02 0.17 -0.17 0.26 -0.11 9 1 0.00 0.10 -0.04 -0.06 0.11 0.00 -0.17 0.46 -0.02 10 1 -0.05 -0.04 0.02 -0.03 -0.14 -0.03 -0.17 -0.46 -0.02 11 1 -0.31 0.04 0.17 0.01 0.03 0.11 0.28 -0.04 0.01 12 1 -0.55 0.06 0.19 -0.20 -0.06 0.02 -0.17 -0.26 -0.11 13 1 -0.41 0.14 0.17 -0.10 0.05 0.04 0.14 -0.06 -0.06 14 1 -0.38 0.13 0.11 -0.16 0.09 0.06 0.12 -0.06 -0.04 15 1 0.14 0.04 -0.06 -0.39 -0.14 0.16 0.14 0.06 -0.06 16 1 0.07 0.00 -0.01 -0.39 -0.16 0.12 0.12 0.06 -0.05 22 23 24 A A A Frequencies -- 1230.9564 1349.8803 1387.0454 Red. masses -- 1.5181 1.8531 1.5025 Frc consts -- 1.3553 1.9895 1.7031 IR Inten -- 0.4114 0.6899 0.0016 Raman Activ -- 5.5528 41.3767 1.6261 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 2 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 5 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 6 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 7 1 0.39 -0.12 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 8 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 9 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 10 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 11 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 12 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 13 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.09 0.35 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 15 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.35 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 25 26 27 A A A Frequencies -- 1401.3906 1438.6658 1597.4734 Red. masses -- 1.4786 1.5599 1.2301 Frc consts -- 1.7109 1.9023 1.8495 IR Inten -- 0.0234 0.4896 2.9587 Raman Activ -- 4.8435 5.4928 5.3698 Depolar (P) -- 0.7500 0.3047 0.7500 Depolar (U) -- 0.8571 0.4670 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 2 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 4 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 5 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 7 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 8 1 -0.21 0.21 -0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 9 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 10 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 11 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 12 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 13 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 14 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 15 1 0.17 0.33 0.02 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.0873 1634.1480 1690.4520 Red. masses -- 1.1065 1.8251 1.2488 Frc consts -- 1.7387 2.8715 2.1026 IR Inten -- 2.7761 7.5392 3.6996 Raman Activ -- 4.4673 11.7784 12.2677 Depolar (P) -- 0.7500 0.4575 0.5183 Depolar (U) -- 0.8571 0.6278 0.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.18 -0.01 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.02 0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 -0.01 -0.02 -0.08 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 -0.02 0.08 0.01 7 1 0.01 0.00 0.00 0.26 -0.06 0.33 0.13 0.00 0.31 8 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 9 1 0.01 -0.01 0.00 0.20 -0.31 0.16 -0.01 0.02 0.01 10 1 0.00 -0.01 0.00 0.20 0.31 0.16 -0.01 -0.02 0.01 11 1 -0.01 0.00 0.00 0.26 0.06 0.33 0.13 0.00 0.31 12 1 0.01 0.00 0.00 0.07 0.16 0.00 0.04 0.34 0.09 13 1 -0.01 -0.38 0.31 -0.05 -0.15 0.14 0.02 0.25 -0.25 14 1 -0.19 -0.40 -0.24 -0.13 -0.15 -0.07 0.17 0.26 0.18 15 1 0.01 -0.38 -0.30 -0.05 0.15 0.14 0.02 -0.25 -0.25 16 1 0.19 -0.40 0.24 -0.13 0.15 -0.08 0.17 -0.26 0.18 31 32 33 A A A Frequencies -- 1724.8235 1736.3386 3315.8101 Red. masses -- 1.8401 2.0128 1.0602 Frc consts -- 3.2254 3.5753 6.8681 IR Inten -- 2.7547 2.7250 1.6878 Raman Activ -- 16.6116 9.1983 6.8818 Depolar (P) -- 0.7300 0.7500 0.7469 Depolar (U) -- 0.8439 0.8571 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 0.08 -0.08 0.09 0.01 -0.02 0.01 2 6 0.04 -0.11 0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 3 6 0.04 0.11 0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 4 6 -0.05 -0.07 -0.05 -0.08 -0.09 -0.09 -0.01 -0.02 -0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 7 1 0.10 0.05 0.26 -0.16 -0.07 -0.34 -0.02 0.31 0.04 8 1 0.07 -0.39 0.09 -0.07 0.39 -0.05 -0.06 -0.07 -0.17 9 1 -0.08 0.12 -0.04 0.10 -0.36 0.05 -0.16 -0.15 -0.22 10 1 -0.07 -0.12 -0.04 -0.10 -0.36 -0.05 0.16 -0.15 0.22 11 1 0.10 -0.05 0.26 0.16 -0.07 0.34 0.02 0.31 -0.04 12 1 0.07 0.38 0.09 0.07 0.39 0.05 0.06 -0.07 0.17 13 1 0.04 -0.22 0.21 0.02 0.00 -0.01 -0.20 -0.21 -0.32 14 1 -0.11 -0.23 -0.19 0.01 0.00 0.00 0.04 -0.13 0.24 15 1 0.04 0.22 0.21 -0.02 0.00 0.01 0.21 -0.22 0.33 16 1 -0.11 0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.13 -0.24 34 35 36 A A A Frequencies -- 3319.4001 3323.4817 3331.6282 Red. masses -- 1.0699 1.0625 1.0704 Frc consts -- 6.9453 6.9145 7.0002 IR Inten -- 0.9086 11.1849 32.1044 Raman Activ -- 74.0991 77.7246 8.0073 Depolar (P) -- 0.7499 0.5641 0.7457 Depolar (U) -- 0.8571 0.7213 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.02 -0.02 -0.03 0.01 0.01 0.02 -0.02 -0.01 -0.02 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 6 0.00 0.01 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 -0.19 -0.02 -0.04 0.53 0.07 -0.03 0.46 0.06 8 1 0.01 0.02 0.03 -0.10 -0.12 -0.28 -0.11 -0.13 -0.31 9 1 0.25 0.24 0.36 -0.14 -0.13 -0.19 0.18 0.16 0.26 10 1 -0.26 0.24 -0.37 -0.12 0.12 -0.18 -0.19 0.17 -0.27 11 1 -0.01 -0.20 0.02 -0.04 -0.54 0.07 0.03 0.44 -0.06 12 1 -0.02 0.02 -0.04 -0.10 0.13 -0.29 0.11 -0.13 0.31 13 1 -0.17 -0.18 -0.27 0.07 0.07 0.11 0.07 0.07 0.10 14 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.09 15 1 0.18 -0.19 0.29 0.06 -0.07 0.10 -0.07 0.07 -0.11 16 1 -0.03 -0.12 -0.21 -0.01 -0.04 -0.08 0.01 0.06 0.10 37 38 39 A A A Frequencies -- 3335.1246 3348.0546 3395.7966 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9821 7.1997 7.5522 IR Inten -- 12.8758 14.2203 0.5658 Raman Activ -- 126.5126 227.6941 56.7142 Depolar (P) -- 0.0862 0.1191 0.7499 Depolar (U) -- 0.1586 0.2128 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 7 1 0.01 -0.12 -0.01 -0.01 0.19 0.02 -0.01 0.14 0.01 8 1 0.01 0.01 0.03 -0.07 -0.09 -0.21 0.06 0.07 0.17 9 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.03 10 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.03 11 1 0.01 0.13 -0.01 -0.01 -0.18 0.02 0.01 0.15 -0.01 12 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 -0.06 0.07 -0.18 13 1 0.26 0.28 0.42 -0.03 -0.03 -0.04 0.16 0.17 0.24 14 1 -0.05 0.19 -0.35 0.00 -0.02 0.04 0.06 -0.28 0.48 15 1 0.25 -0.27 0.41 -0.03 0.03 -0.04 -0.16 0.17 -0.24 16 1 -0.05 -0.18 -0.33 0.00 0.02 0.04 -0.06 -0.29 -0.49 40 41 42 A A A Frequencies -- 3407.9251 3408.6858 3425.8256 Red. masses -- 1.1123 1.1120 1.1150 Frc consts -- 7.6109 7.6123 7.7101 IR Inten -- 12.0650 5.7951 20.0514 Raman Activ -- 22.5287 74.0957 37.7866 Depolar (P) -- 0.7350 0.7142 0.6942 Depolar (U) -- 0.8473 0.8333 0.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.01 -0.06 -0.06 0.00 0.01 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.06 -0.06 -0.01 0.03 -0.03 0.00 -0.01 0.01 5 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 -0.01 0.06 6 6 0.01 0.00 0.03 0.00 0.00 0.01 0.02 0.01 0.06 7 1 0.02 -0.21 -0.02 -0.04 0.47 0.04 0.01 -0.08 -0.01 8 1 -0.10 -0.12 -0.29 0.22 0.25 0.63 -0.04 -0.05 -0.12 9 1 -0.02 -0.02 -0.03 0.06 0.06 0.09 -0.01 -0.01 -0.01 10 1 0.06 -0.05 0.08 0.04 -0.03 0.05 -0.01 0.01 -0.01 11 1 -0.04 -0.46 0.04 -0.02 -0.24 0.02 0.01 0.08 -0.01 12 1 0.21 -0.24 0.62 0.11 -0.12 0.31 -0.04 0.04 -0.12 13 1 0.06 0.06 0.09 -0.05 -0.06 -0.08 -0.18 -0.20 -0.28 14 1 0.01 -0.07 0.12 -0.02 0.10 -0.16 -0.06 0.29 -0.48 15 1 -0.08 0.08 -0.12 -0.01 0.01 -0.01 -0.18 0.20 -0.28 16 1 -0.02 -0.12 -0.20 -0.01 -0.04 -0.06 -0.06 -0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.93192 498.01890 766.51841 X 0.99975 -0.00026 0.02224 Y 0.00026 1.00000 0.00002 Z -0.02224 -0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21337 0.17392 0.11300 Rotational constants (GHZ): 4.44592 3.62384 2.35447 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.29 409.24 466.80 614.37 685.50 (Kelvin) 816.56 962.42 1051.16 1136.09 1248.71 1289.86 1390.50 1503.99 1568.78 1579.79 1605.47 1648.76 1692.39 1693.07 1745.79 1771.07 1942.17 1995.65 2016.29 2069.92 2298.41 2349.65 2351.17 2432.18 2481.63 2498.20 4770.71 4775.87 4781.74 4793.46 4798.49 4817.10 4885.79 4903.24 4904.33 4928.99 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157560 Thermal correction to Enthalpy= 0.158504 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451337 Sum of electronic and thermal Energies= -231.445648 Sum of electronic and thermal Enthalpies= -231.444704 Sum of electronic and thermal Free Energies= -231.480277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.702 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.741 9.200 Vibration 1 0.624 1.884 2.477 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285629D-56 -56.544197 -130.197826 Total V=0 0.205064D+14 13.311889 30.651756 Vib (Bot) 0.693503D-69 -69.158952 -159.244372 Vib (Bot) 1 0.121314D+01 0.083912 0.193215 Vib (Bot) 2 0.674341D+00 -0.171120 -0.394019 Vib (Bot) 3 0.577853D+00 -0.238182 -0.548435 Vib (Bot) 4 0.408991D+00 -0.388286 -0.894062 Vib (Bot) 5 0.352100D+00 -0.453334 -1.043840 Vib (Bot) 6 0.271840D+00 -0.565686 -1.302540 Vib (V=0) 0.497891D+01 0.697134 1.605210 Vib (V=0) 1 0.181214D+01 0.258192 0.594510 Vib (V=0) 2 0.133949D+01 0.126938 0.292286 Vib (V=0) 3 0.126414D+01 0.101796 0.234394 Vib (V=0) 4 0.114597D+01 0.059172 0.136249 Vib (V=0) 5 0.111153D+01 0.045923 0.105742 Vib (V=0) 6 0.106912D+01 0.029026 0.066836 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140915D+06 5.148957 11.855912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039039 -0.000019265 -0.000049364 2 6 0.000042184 0.000005261 0.000017486 3 6 -0.000004314 0.000001004 -0.000011943 4 6 0.000022996 -0.000008309 -0.000066190 5 6 -0.000068142 0.000011609 0.000051876 6 6 0.000001169 0.000006894 -0.000017888 7 1 -0.000005693 0.000002982 0.000005829 8 1 -0.000026797 0.000027902 0.000028179 9 1 -0.000004353 0.000005339 -0.000000350 10 1 0.000000494 0.000003454 0.000002382 11 1 -0.000010117 -0.000003008 0.000005450 12 1 0.000050097 -0.000007798 0.000051480 13 1 -0.000007573 -0.000024067 -0.000052747 14 1 0.000003368 -0.000015833 0.000018763 15 1 0.000030038 0.000002538 -0.000003645 16 1 0.000015682 0.000011298 0.000020682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068142 RMS 0.000026210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055994 RMS 0.000015298 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06717 0.00214 0.00984 0.01359 0.01559 Eigenvalues --- 0.01836 0.02129 0.02505 0.02765 0.02851 Eigenvalues --- 0.03211 0.03368 0.03901 0.03991 0.04913 Eigenvalues --- 0.05693 0.05829 0.06150 0.06524 0.06635 Eigenvalues --- 0.07212 0.07294 0.08660 0.08957 0.14282 Eigenvalues --- 0.14744 0.15094 0.20060 0.35304 0.37818 Eigenvalues --- 0.38780 0.39334 0.39359 0.39617 0.39665 Eigenvalues --- 0.39723 0.40456 0.40566 0.40692 0.50585 Eigenvalues --- 0.50988 0.55720 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D5 D44 1 -0.58866 -0.51989 0.17959 0.16417 -0.16242 D22 R12 D6 D25 R5 1 -0.15017 0.14757 0.14540 -0.13769 -0.13515 Angle between quadratic step and forces= 63.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046404 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00001 0.00000 -0.00004 -0.00004 2.58895 R2 4.17426 0.00003 0.00000 0.00121 0.00121 4.17547 R3 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R4 2.02354 -0.00002 0.00000 -0.00005 -0.00005 2.02349 R5 2.63508 0.00001 0.00000 0.00005 0.00005 2.63513 R6 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R7 2.58894 0.00001 0.00000 0.00000 0.00000 2.58895 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17624 -0.00005 0.00000 -0.00078 -0.00078 4.17547 R10 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R11 2.02367 -0.00005 0.00000 -0.00018 -0.00018 2.02349 R12 2.60004 0.00003 0.00000 -0.00001 -0.00001 2.60004 R13 2.02896 0.00006 0.00000 0.00016 0.00016 2.02912 R14 2.02346 0.00002 0.00000 0.00005 0.00005 2.02351 R15 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 R16 2.02345 0.00003 0.00000 0.00006 0.00006 2.02351 R17 4.43822 -0.00001 0.00000 -0.00083 -0.00083 4.43739 A1 1.77383 -0.00004 0.00000 -0.00066 -0.00066 1.77317 A2 2.09382 0.00000 0.00000 -0.00009 -0.00009 2.09373 A3 2.10861 0.00000 0.00000 0.00016 0.00016 2.10878 A4 1.80507 0.00002 0.00000 0.00011 0.00011 1.80517 A5 1.49886 0.00004 0.00000 0.00049 0.00049 1.49935 A6 2.00108 -0.00001 0.00000 -0.00001 -0.00001 2.00107 A7 2.12000 0.00001 0.00000 0.00009 0.00009 2.12008 A8 2.07552 -0.00001 0.00000 -0.00005 -0.00005 2.07547 A9 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 A10 2.12006 0.00001 0.00000 0.00002 0.00002 2.12008 A11 2.06432 -0.00001 0.00000 -0.00005 -0.00005 2.06427 A12 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A13 1.77307 -0.00002 0.00000 0.00010 0.00010 1.77317 A14 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A15 2.10884 -0.00001 0.00000 -0.00007 -0.00007 2.10877 A16 1.80500 0.00001 0.00000 0.00017 0.00017 1.80517 A17 1.49964 0.00001 0.00000 -0.00028 -0.00028 1.49935 A18 2.00099 0.00001 0.00000 0.00007 0.00007 2.00107 A19 1.90461 0.00002 0.00000 0.00027 0.00027 1.90489 A20 1.58816 0.00000 0.00000 0.00038 0.00038 1.58854 A21 1.60195 -0.00001 0.00000 -0.00041 -0.00041 1.60154 A22 2.09020 0.00000 0.00000 -0.00009 -0.00009 2.09010 A23 2.09396 0.00000 0.00000 0.00002 0.00002 2.09397 A24 2.01008 0.00000 0.00000 -0.00004 -0.00004 2.01004 A25 1.90513 0.00000 0.00000 -0.00024 -0.00024 1.90489 A26 1.58839 0.00001 0.00000 0.00015 0.00015 1.58854 A27 1.60164 0.00000 0.00000 -0.00010 -0.00010 1.60154 A28 2.08999 0.00000 0.00000 0.00012 0.00012 2.09010 A29 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09397 A30 2.01006 0.00000 0.00000 -0.00001 -0.00001 2.01004 A31 1.46253 0.00001 0.00000 0.00045 0.00045 1.46298 A32 1.37635 -0.00002 0.00000 -0.00030 -0.00030 1.37604 D1 -1.02578 -0.00002 0.00000 -0.00042 -0.00042 -1.02620 D2 1.88095 -0.00001 0.00000 -0.00012 -0.00012 1.88083 D3 -2.99968 -0.00001 0.00000 -0.00004 -0.00004 -2.99972 D4 -0.09295 0.00001 0.00000 0.00026 0.00026 -0.09269 D5 0.58237 0.00001 0.00000 -0.00020 -0.00020 0.58217 D6 -2.79408 0.00002 0.00000 0.00010 0.00010 -2.79398 D7 0.88146 0.00001 0.00000 0.00086 0.00086 0.88231 D8 3.01257 0.00001 0.00000 0.00099 0.00099 3.01356 D9 -1.25966 0.00001 0.00000 0.00098 0.00098 -1.25868 D10 3.06294 -0.00001 0.00000 0.00052 0.00052 3.06346 D11 -1.08913 0.00000 0.00000 0.00065 0.00065 -1.08848 D12 0.92182 0.00000 0.00000 0.00064 0.00064 0.92246 D13 -1.22397 0.00000 0.00000 0.00062 0.00062 -1.22335 D14 0.90714 0.00000 0.00000 0.00075 0.00075 0.90789 D15 2.91809 0.00000 0.00000 0.00074 0.00074 2.91884 D16 -0.00046 0.00002 0.00000 0.00046 0.00046 0.00000 D17 2.90809 0.00002 0.00000 0.00039 0.00039 2.90849 D18 -2.90866 0.00001 0.00000 0.00017 0.00017 -2.90849 D19 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D20 1.02625 0.00001 0.00000 -0.00005 -0.00005 1.02620 D21 2.99949 0.00001 0.00000 0.00023 0.00023 2.99972 D22 -0.58242 0.00001 0.00000 0.00024 0.00024 -0.58217 D23 -1.88085 0.00001 0.00000 0.00002 0.00002 -1.88083 D24 0.09239 0.00001 0.00000 0.00030 0.00030 0.09269 D25 2.79367 0.00001 0.00000 0.00031 0.00031 2.79398 D26 -0.88296 0.00000 0.00000 0.00065 0.00065 -0.88231 D27 -3.01409 0.00000 0.00000 0.00053 0.00053 -3.01356 D28 1.25812 0.00000 0.00000 0.00056 0.00056 1.25868 D29 -3.06400 0.00000 0.00000 0.00054 0.00054 -3.06346 D30 1.08806 0.00000 0.00000 0.00042 0.00042 1.08848 D31 -0.92291 0.00000 0.00000 0.00045 0.00045 -0.92246 D32 1.22282 -0.00001 0.00000 0.00053 0.00053 1.22335 D33 -0.90830 -0.00001 0.00000 0.00041 0.00041 -0.90789 D34 -2.91928 -0.00001 0.00000 0.00044 0.00044 -2.91884 D35 2.13497 -0.00001 0.00000 -0.00010 -0.00010 2.13487 D36 -1.42500 0.00000 0.00000 -0.00010 -0.00010 -1.42511 D37 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D38 -1.79174 -0.00002 0.00000 -0.00092 -0.00092 -1.79266 D39 1.81199 -0.00001 0.00000 -0.00113 -0.00113 1.81086 D40 1.79289 0.00001 0.00000 -0.00023 -0.00023 1.79266 D41 0.00031 -0.00001 0.00000 -0.00031 -0.00031 0.00000 D42 -2.67914 0.00001 0.00000 -0.00052 -0.00052 -2.67966 D43 -1.81034 0.00000 0.00000 -0.00051 -0.00051 -1.81086 D44 2.68026 -0.00001 0.00000 -0.00060 -0.00060 2.67967 D45 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D46 -1.59447 -0.00002 0.00000 -0.00061 -0.00061 -1.59507 D47 1.98754 -0.00002 0.00000 -0.00035 -0.00035 1.98720 D48 -0.86114 0.00000 0.00000 0.00039 0.00039 -0.86075 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.428646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|LKB10|29-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.9000375559,-1.2937235895,-0.0274947437|C,1.8 547981,-2.0280656708,1.128224244|C,1.8774173189,-3.4221313686,1.106201 0961|C,1.9453240445,-4.1178302833,-0.072068617|C,3.8294238134,-3.34871 90839,-0.9338211302|C,3.8064050275,-1.9731914662,-0.9126032173|H,2.013 0732862,-0.2264141138,0.0189837741|H,1.4431323871,-1.6558014618,-0.925 7007688|H,2.020331667,-1.5311297286,2.0663789179|H,2.0595569176,-3.942 8809904,2.0282253129|H,2.0931276311,-5.1818250829,-0.059168043|H,1.476 0658426,-3.7428338488,-0.9586109231|H,3.6437256935,-3.8707098786,-1.85 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:19:22 2013.