Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8812. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=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=2,75=-5,140=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=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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=202/3(-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 -1.04237 -2.76017 -0.42359 C -1.13595 -1.57264 0.13616 C -0.58699 -0.29695 -0.45361 C 0.50085 0.0419 0.6019 C 0.31891 -1.11946 1.54779 C 1.21647 -2.05656 1.76813 H -1.43844 -3.64055 0.04565 H -1.61885 -1.47091 1.09337 H -0.63253 -1.16367 2.05038 H 2.17682 -2.04603 1.28593 H 1.03135 -2.87122 2.44204 H -0.56843 -2.90116 -1.37774 H -1.33148 0.49052 -0.51629 H -0.16957 -0.43659 -1.44504 H 1.49521 0.08198 0.17027 H 0.3058 1.00052 1.07234 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50085 0.0419 0.6019 C 0.31891 -1.11946 1.54779 C 1.21647 -2.05656 1.76813 C -1.04237 -2.76017 -0.42359 C -1.13595 -1.57264 0.13616 C -0.58699 -0.29695 -0.45361 H 0.3058 1.00052 1.07234 H -0.63253 -1.16367 2.05038 H -1.61885 -1.47091 1.09337 H -0.16957 -0.43659 -1.44504 H -1.33148 0.49052 -0.51629 H 1.49521 0.08198 0.17027 H 1.03135 -2.87122 2.44204 H 2.17682 -2.04603 1.28593 H -0.56843 -2.90116 -1.37774 H -1.43844 -3.64055 0.04565 Iteration 1 RMS(Cart)= 0.07173477 RMS(Int)= 0.62639969 Iteration 2 RMS(Cart)= 0.04808548 RMS(Int)= 0.62386582 Iteration 3 RMS(Cart)= 0.04612048 RMS(Int)= 0.62423992 Iteration 4 RMS(Cart)= 0.04102262 RMS(Int)= 0.62747478 Iteration 5 RMS(Cart)= 0.03684197 RMS(Int)= 0.63280075 Iteration 6 RMS(Cart)= 0.03350553 RMS(Int)= 0.63904369 Iteration 7 RMS(Cart)= 0.03183840 RMS(Int)= 0.64371846 Iteration 8 RMS(Cart)= 0.00316701 RMS(Int)= 0.64572622 Iteration 9 RMS(Cart)= 0.00123579 RMS(Int)= 0.64647582 Iteration 10 RMS(Cart)= 0.00046706 RMS(Int)= 0.64675362 Iteration 11 RMS(Cart)= 0.00017940 RMS(Int)= 0.64685667 Iteration 12 RMS(Cart)= 0.00007072 RMS(Int)= 0.64689501 Iteration 13 RMS(Cart)= 0.00002887 RMS(Int)= 0.64690934 Iteration 14 RMS(Cart)= 0.00001228 RMS(Int)= 0.64691472 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.64691676 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691754 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691784 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691796 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64691801 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691802 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691803 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1820 0.1773 0.9739 2 6.0945 4.5478 -1.5797 -1.5467 0.9791 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6736 -0.1820 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 4.4817 1.5797 1.5467 0.9791 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6736 -0.1820 -0.1777 0.9762 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6645 0.1820 0.1773 0.9739 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 1.1196 1.4264 0.3129 0.3069 0.9808 18 2.1269 2.1094 -0.0797 -0.0175 0.2192 19 2.1262 2.0908 -0.0783 -0.0354 0.4528 20 1.7116 1.7270 0.1145 0.0155 0.1352 21 1.8998 1.9248 0.0302 0.0250 0.8268 22 2.0300 2.0092 -0.0749 -0.0208 0.2779 23 2.1782 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0363 -0.0356 0.9800 25 2.0161 2.0516 0.0363 0.0355 0.9776 26 1.7453 1.4394 -0.3129 -0.3059 0.9777 27 1.9675 2.0945 0.0797 0.1270 1.5934 28 1.9697 2.0756 0.0783 0.1058 1.3525 29 1.9405 1.9078 -0.1145 -0.0327 0.2856 30 1.9603 1.9182 -0.0302 -0.0420 1.3914 31 1.8802 1.9461 0.0749 0.0659 0.8795 32 1.7453 1.4394 -0.3129 -0.3059 0.9777 33 1.9603 1.9182 -0.0302 -0.0420 1.3914 34 1.9405 1.9078 -0.1145 -0.0327 0.2856 35 1.9697 2.0756 0.0783 0.1058 1.3525 36 1.9675 2.0945 0.0797 0.1270 1.5934 37 1.8802 1.9461 0.0749 0.0659 0.8795 38 2.1782 2.1784 0.0000 0.0002 39 2.0161 2.0516 0.0363 0.0355 0.9776 40 2.0888 2.0531 -0.0363 -0.0356 0.9800 41 1.1196 1.4264 0.3129 0.3069 0.9808 42 1.8998 1.9248 0.0302 0.0250 0.8268 43 1.7116 1.7270 0.1145 0.0155 0.1352 44 2.1262 2.0908 -0.0783 -0.0354 0.4528 45 2.1269 2.1094 -0.0797 -0.0175 0.2192 46 2.0300 2.0092 -0.0749 -0.0208 0.2779 47 1.6728 1.8362 0.1639 0.1634 0.9971 48 -1.4494 -1.2930 0.1635 0.1564 0.9564 49 3.1257 -2.7797 -2.6731 -5.9054 2.2092 50 0.0035 0.3742 0.4681 0.3708 0.7921 51 -0.0201 -0.0607 -0.0326 -0.0406 1.2440 52 3.1408 3.0932 -0.0330 -0.0476 1.4432 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0733 -0.0256 -0.0315 1.2315 55 2.1221 2.0965 -0.0201 -0.0256 1.2709 56 -2.1221 -2.0965 0.0201 0.0256 1.2709 57 2.1193 2.1134 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0418 2.0733 0.0256 0.0315 1.2315 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1134 0.0055 0.0059 62 -2.0006 -1.8428 0.1639 0.1578 0.9629 63 2.2206 2.5556 -2.6731 0.3350 -0.1253 64 0.0854 0.0531 -0.0326 -0.0323 0.9914 65 1.1223 1.2865 0.1635 0.1641 1.0037 66 -0.9397 -0.5983 0.4681 0.3414 0.7293 67 -3.0749 -3.1009 -0.0330 -0.0260 0.7893 68 0.0000 0.0000 0.0000 0.0000 69 2.0929 2.0612 -0.0256 -0.0317 1.2408 70 -2.0819 -2.0808 -0.0201 0.0010 -0.0522 71 2.0819 2.0808 0.0201 -0.0010 -0.0522 72 -2.1084 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0929 -2.0612 0.0256 0.0317 1.2408 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1412 0.0055 0.0328 77 2.0006 1.8428 -0.1639 -0.1578 0.9630 78 -1.1223 -1.2865 -0.1635 -0.1641 1.0037 79 -0.0854 -0.0531 0.0326 0.0323 0.9914 80 3.0749 3.1009 0.0330 0.0260 0.7893 81 -2.2206 -2.5556 2.6731 -0.3350 -0.1253 82 0.9397 0.5983 -0.4681 -0.3414 0.7293 83 -1.6728 -1.8362 -0.1639 -0.1634 0.9971 84 0.0202 0.0607 0.0326 0.0406 1.2440 85 -3.1257 2.7797 2.6731 5.9054 2.2092 86 1.4494 1.2930 -0.1635 -0.1564 0.9564 87 -3.1408 -3.0932 0.0330 0.0476 1.4432 88 -0.0035 -0.3742 -0.4681 -0.3708 0.7921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4066 3.2251 1.5532 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4148 1.5088 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.3716 1.5532 3.2251 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4148 1.5088 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.41 1.3162 1.5088 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.7285 64.1466 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 120.8615 121.8623 112.7302 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 119.7944 121.8246 112.8566 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 98.9513 98.0648 111.1824 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 110.2827 108.851 112.3141 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.12 116.3127 107.7302 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 124.8119 124.8019 124.8019 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.6364 119.6774 115.5122 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.5481 115.5122 119.6774 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.4722 100.0 64.1466 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.0057 112.7302 121.8623 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.9212 112.8566 121.8246 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 109.309 111.1824 98.0648 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 109.9048 112.3141 108.851 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 111.5044 107.7302 116.3127 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.4722 100.0 64.1466 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 109.9048 112.3141 108.851 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 109.309 111.1824 98.0648 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.9212 112.8566 121.8246 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.0057 112.7302 121.8623 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 111.5044 107.7302 116.3127 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 124.8119 124.8019 124.8019 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.5481 115.5122 119.6774 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.6364 119.6774 115.5122 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.7285 64.1466 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 110.2827 108.851 112.3141 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 98.9513 98.0648 111.1824 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 119.7944 121.8246 112.8566 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 120.8615 121.8623 112.7302 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.12 116.3127 107.7302 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 105.2081 95.8436 114.6261 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -74.083 -83.0451 -64.3041 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -159.2663 179.0888 -127.2307 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 21.4426 0.2001 53.8391 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -3.48 -1.1545 -4.8934 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 177.2289 179.9568 176.1764 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.7886 -116.9837 -119.9149 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.1224 121.5867 119.2824 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.1224 -121.5867 -119.2824 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 121.089 121.4296 120.8028 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.7886 116.9837 119.9149 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -121.089 -121.4296 -120.8028 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -105.5828 -114.6261 -95.8436 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 146.4275 127.2307 -179.0888 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 3.0401 4.8934 1.1545 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 73.7089 64.3041 83.0451 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -34.2808 -53.8391 -0.2001 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -177.6682 -176.1764 -179.9568 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 118.0963 119.9149 116.9837 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -119.2223 -119.2824 -121.5867 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 119.2223 119.2824 121.5867 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -122.6814 -120.8028 -121.4296 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.0963 -119.9149 -116.9837 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 122.6814 120.8028 121.4296 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 105.5828 114.6261 95.8436 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -73.7089 -64.3041 -83.0451 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -3.0401 -4.8934 -1.1545 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 177.6682 176.1764 179.9568 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -146.4275 -127.2307 179.0888 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 34.2808 53.8391 0.2001 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -105.2081 -95.8436 -114.6261 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 3.48 1.1545 4.8934 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 159.2663 -179.0888 127.2307 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 74.083 83.0451 64.3041 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -177.2289 -179.9568 -176.1764 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -21.4426 -0.2001 -53.8391 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697719 -2.781291 -0.169851 2 6 0 -1.111373 -1.467884 0.133305 3 6 0 -0.913082 -0.345035 -0.704269 4 6 0 0.748004 0.172385 0.907455 5 6 0 0.290077 -1.031339 1.493109 6 6 0 0.987877 -2.256237 1.465655 7 1 0 -1.148493 -3.630825 0.320319 8 1 0 -1.605007 -1.304766 1.076445 9 1 0 -0.666932 -1.012560 1.986644 10 1 0 1.969982 -2.304313 1.019655 11 1 0 0.772372 -3.032485 2.184103 12 1 0 -0.239909 -2.992683 -1.124566 13 1 0 -1.646252 0.446841 -0.728077 14 1 0 -0.454797 -0.489309 -1.671180 15 1 0 1.721215 0.188508 0.440169 16 1 0 0.514819 1.120003 1.368775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409983 0.000000 3 C 2.503463 1.414792 0.000000 4 C 3.460477 2.597513 2.371621 0.000000 5 C 2.608353 2.000925 2.597513 1.414792 0.000000 6 C 2.406615 2.608353 3.460477 2.503463 1.409983 7 H 1.079432 2.171328 3.449872 4.290202 3.194096 8 H 2.134609 1.076939 2.137940 2.783378 1.959519 9 H 2.789235 1.959519 2.783378 2.137940 1.076939 10 H 2.959570 3.313605 3.888796 2.764028 2.160255 11 H 2.786641 3.194096 4.290202 3.449872 2.171328 12 H 1.079702 2.160255 2.764028 3.888796 3.313605 13 H 3.410596 2.166620 1.079432 2.912517 3.296673 14 H 2.750669 2.155195 1.079702 2.921289 3.295657 15 H 3.878540 3.295657 2.921289 1.079702 2.155195 16 H 4.365515 3.296673 2.912517 1.079432 2.166620 6 7 8 9 10 6 C 0.000000 7 H 2.786641 0.000000 8 H 2.789235 2.488109 0.000000 9 H 2.134609 3.140677 1.339340 0.000000 10 H 1.079702 3.460288 3.712528 3.091441 0.000000 11 H 1.079432 2.742522 3.140677 2.488109 1.822208 12 H 2.959570 1.822208 3.091441 3.712528 3.155179 13 H 4.365515 4.239605 2.515179 3.233980 4.868322 14 H 3.878540 3.783703 3.088268 3.701144 4.051466 15 H 2.750669 4.778796 3.701144 3.088268 2.571351 16 H 3.410596 5.141619 3.233980 2.515179 3.737021 11 12 13 14 15 11 H 0.000000 12 H 3.460288 0.000000 13 H 5.141619 3.737021 0.000000 14 H 4.778796 2.571351 1.784765 0.000000 15 H 3.783703 4.051466 3.573705 3.106809 0.000000 16 H 4.239605 4.868322 3.085477 3.573705 1.784765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732164 1.029394 1.203307 2 6 0 -0.382924 0.190655 1.000462 3 6 0 -0.382924 -1.211944 1.185810 4 6 0 -0.382924 -1.211944 -1.185810 5 6 0 -0.382924 0.190655 -1.000462 6 6 0 0.732164 1.029394 -1.203307 7 1 0 0.605411 2.088119 1.371261 8 1 0 -1.299424 0.649349 0.669670 9 1 0 -1.299424 0.649349 -0.669670 10 1 0 1.655468 0.613245 -1.577589 11 1 0 0.605411 2.088119 -1.371261 12 1 0 1.655468 0.613245 1.577589 13 1 0 -1.271988 -1.709278 1.542739 14 1 0 0.512642 -1.690058 1.553404 15 1 0 0.512642 -1.690058 -1.553404 16 1 0 -1.271988 -1.709278 -1.542739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210545 3.9208702 2.3855812 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.6560316910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.440239688 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.65D-02 7.89D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-03 1.80D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.41D-05 1.38D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.83D-09 1.78D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.30D-11 1.86D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.44D-13 1.12D-07. 7 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.79D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 175 with 27 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 -- -11.17381 -11.17355 -11.17309 -11.17240 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11052 -1.01778 -0.92898 -0.88008 Alpha occ. eigenvalues -- -0.81989 -0.71531 -0.66650 -0.61309 -0.60520 Alpha occ. eigenvalues -- -0.56926 -0.54027 -0.53874 -0.51151 -0.49115 Alpha occ. eigenvalues -- -0.45373 -0.27213 -0.24859 Alpha virt. eigenvalues -- 0.10734 0.11271 0.24318 0.29486 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34901 0.35040 0.36259 0.36612 Alpha virt. eigenvalues -- 0.37154 0.39931 0.48482 0.50201 0.54436 Alpha virt. eigenvalues -- 0.58009 0.62538 0.82513 0.85922 0.95222 Alpha virt. eigenvalues -- 0.96849 0.98171 1.02393 1.03004 1.04022 Alpha virt. eigenvalues -- 1.04679 1.07244 1.11023 1.16495 1.23108 Alpha virt. eigenvalues -- 1.23359 1.26078 1.26843 1.31678 1.32260 Alpha virt. eigenvalues -- 1.36000 1.36222 1.36977 1.37552 1.38240 Alpha virt. eigenvalues -- 1.45051 1.45669 1.60612 1.62652 1.73078 Alpha virt. eigenvalues -- 1.77818 1.83153 2.06946 2.13525 2.38695 Alpha virt. eigenvalues -- 3.02371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280811 0.497628 -0.074948 -0.004462 -0.064068 -0.008816 2 C 0.497628 5.854293 0.439579 -0.060036 -0.503001 -0.064068 3 C -0.074948 0.439579 5.259155 0.071847 -0.060036 -0.004462 4 C -0.004462 -0.060036 0.071847 5.259155 0.439579 -0.074948 5 C -0.064068 -0.503001 -0.060036 0.439579 5.854293 0.497628 6 C -0.008816 -0.064068 -0.004462 -0.074948 0.497628 5.280811 7 H 0.391561 -0.049197 0.002067 -0.000028 0.000877 -0.001290 8 H -0.044338 0.420221 -0.044153 0.001357 -0.039439 0.001744 9 H 0.001744 -0.039439 0.001357 -0.044153 0.420221 -0.044338 10 H -0.000456 0.001139 0.000110 0.000304 -0.051938 0.396123 11 H -0.001290 0.000877 -0.000028 0.002067 -0.049197 0.391561 12 H 0.396123 -0.051938 0.000304 0.000110 0.001139 -0.000456 13 H 0.002041 -0.048459 0.390939 -0.002178 0.000393 -0.000015 14 H 0.000058 -0.053775 0.394338 -0.001666 0.001309 0.000178 15 H 0.000178 0.001309 -0.001666 0.394338 -0.053775 0.000058 16 H -0.000015 0.000393 -0.002178 0.390939 -0.048459 0.002041 7 8 9 10 11 12 1 C 0.391561 -0.044338 0.001744 -0.000456 -0.001290 0.396123 2 C -0.049197 0.420221 -0.039439 0.001139 0.000877 -0.051938 3 C 0.002067 -0.044153 0.001357 0.000110 -0.000028 0.000304 4 C -0.000028 0.001357 -0.044153 0.000304 0.002067 0.000110 5 C 0.000877 -0.039439 0.420221 -0.051938 -0.049197 0.001139 6 C -0.001290 0.001744 -0.044338 0.396123 0.391561 -0.000456 7 H 0.464649 -0.000882 0.000127 0.000004 -0.000125 -0.023689 8 H -0.000882 0.481830 -0.020586 -0.000069 0.000127 0.001970 9 H 0.000127 -0.020586 0.481830 0.001970 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465548 -0.023689 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023689 0.464649 0.000004 12 H -0.023689 0.001970 -0.000069 -0.000148 0.000004 0.465548 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002041 0.000058 0.000178 -0.000015 2 C -0.048459 -0.053775 0.001309 0.000393 3 C 0.390939 0.394338 -0.001666 -0.002178 4 C -0.002178 -0.001666 0.394338 0.390939 5 C 0.000393 0.001309 -0.053775 -0.048459 6 C -0.000015 0.000178 0.000058 0.002041 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473313 -0.028536 0.000009 -0.000111 14 H -0.028536 0.476664 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476664 -0.028536 16 H -0.000111 0.000009 -0.028536 0.473313 Mulliken charges: 1 1 C -0.371754 2 C -0.345525 3 C -0.372223 4 C -0.372223 5 C -0.345525 6 C -0.371754 7 H 0.215953 8 H 0.241790 9 H 0.241790 10 H 0.209540 11 H 0.215953 12 H 0.209540 13 H 0.214333 14 H 0.207885 15 H 0.207885 16 H 0.214333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053739 2 C -0.103735 3 C 0.049995 4 C 0.049995 5 C -0.103735 6 C 0.053739 APT charges: 1 1 C -0.993663 2 C -0.367809 3 C -1.069217 4 C -1.069217 5 C -0.367809 6 C -0.993663 7 H 0.555377 8 H 0.363829 9 H 0.363829 10 H 0.463773 11 H 0.555377 12 H 0.463773 13 H 0.581508 14 H 0.466202 15 H 0.466202 16 H 0.581508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025487 2 C -0.003979 3 C -0.021507 4 C -0.021507 5 C -0.003979 6 C 0.025487 Electronic spatial extent (au): = 591.8310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2049 Y= 0.2848 Z= 0.0000 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6280 YY= -36.9707 ZZ= -43.0893 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2680 YY= 1.9253 ZZ= -4.1933 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9248 YYY= 4.8878 ZZZ= 0.0000 XYY= -0.2766 XXY= -1.3219 XXZ= 0.0000 XZZ= 4.3724 YZZ= -4.6356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2895 YYYY= -283.8958 ZZZZ= -412.4413 XXXY= -48.8021 XXXZ= 0.0000 YYYX= -46.5069 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6844 XXZZ= -79.6099 YYZZ= -99.6443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0041 N-N= 2.286560316910D+02 E-N=-9.952613386056D+02 KE= 2.310944135179D+02 Symmetry A' KE= 1.150308757486D+02 Symmetry A" KE= 1.160635377693D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.292 23.962 92.118 0.000 0.000 68.199 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.032190855 0.049425326 -0.006941554 2 6 -0.091990118 -0.061449812 -0.125824271 3 6 -0.002574336 -0.028357259 0.011806910 4 6 -0.002621996 -0.028372105 0.011760666 5 6 0.136824210 0.009824666 0.096190539 6 6 -0.009104629 0.056616565 0.015458634 7 1 0.009312236 0.006356143 0.008004934 8 1 -0.031761781 -0.012296741 -0.041828715 9 1 0.042978116 0.010984350 0.030690188 10 1 -0.006690152 0.000852925 -0.003758059 11 1 -0.009387190 0.000531369 -0.010138814 12 1 0.003190599 0.003930728 0.005829072 13 1 0.009659605 0.004275579 0.015708649 14 1 0.005868185 -0.002529822 0.006636087 15 1 -0.005433421 -0.006050213 -0.004329677 16 1 -0.016078473 -0.003741699 -0.009264588 ------------------------------------------------------------------- Cartesian Forces: Max 0.136824210 RMS 0.038811061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104960850 RMS 0.031766912 Search for a saddle point. Step number 1 out of a maximum of 98 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 --- -0.13817 -0.04704 -0.03419 -0.02175 0.01250 Eigenvalues --- 0.01552 0.01663 0.02424 0.02506 0.02548 Eigenvalues --- 0.02817 0.02836 0.03177 0.03269 0.03450 Eigenvalues --- 0.05653 0.05921 0.06101 0.06135 0.06157 Eigenvalues --- 0.07090 0.07450 0.07574 0.12967 0.13348 Eigenvalues --- 0.13815 0.13856 0.26690 0.35850 0.36406 Eigenvalues --- 0.37761 0.38021 0.38165 0.38257 0.38497 Eigenvalues --- 0.38754 0.38894 0.38913 0.38946 0.41151 Eigenvalues --- 0.45411 0.685181000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 -0.57843 0.57843 -0.16711 0.16711 -0.16667 D42 D36 D20 D35 D17 1 0.16667 0.16352 -0.16352 0.16324 -0.16324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06664 -0.06664 0.01838 -0.13817 2 R2 -0.57843 0.57843 0.00000 -0.04704 3 R3 0.00420 -0.00420 -0.01743 -0.03419 4 R4 0.00349 -0.00349 0.00000 -0.02175 5 R5 -0.06665 0.06665 0.00000 0.01250 6 R6 0.00000 0.00000 -0.00370 0.01552 7 R7 0.57843 -0.57843 0.00000 0.01663 8 R8 -0.00420 0.00420 -0.00706 0.02424 9 R9 -0.00349 0.00349 0.00000 0.02506 10 R10 -0.06665 0.06665 0.00000 0.02548 11 R11 -0.00349 0.00349 0.00000 0.02817 12 R12 -0.00420 0.00420 0.00032 0.02836 13 R13 0.06664 -0.06664 -0.01598 0.03177 14 R14 0.00000 0.00000 0.00000 0.03269 15 R15 0.00349 -0.00349 0.00000 0.03450 16 R16 0.00420 -0.00420 -0.00198 0.05653 17 A1 0.11296 -0.11296 0.00000 0.05921 18 A2 -0.01872 0.01872 0.00710 0.06101 19 A3 -0.02507 0.02507 -0.00140 0.06135 20 A4 0.03635 -0.03635 0.00000 0.06157 21 A5 0.00801 -0.00801 -0.00104 0.07090 22 A6 -0.02087 0.02087 0.00000 0.07450 23 A7 0.00007 -0.00007 -0.00541 0.07574 24 A8 -0.01328 0.01328 -0.00044 0.12967 25 A9 0.01321 -0.01321 0.00000 0.13348 26 A10 -0.11277 0.11277 -0.01661 0.13815 27 A11 0.03857 -0.03857 0.00000 0.13856 28 A12 0.02992 -0.02992 0.00449 0.26690 29 A13 -0.03850 0.03850 0.00000 0.35850 30 A14 -0.00908 0.00908 0.02491 0.36406 31 A15 0.02868 -0.02868 0.00000 0.37761 32 A16 -0.11277 0.11277 0.00000 0.38021 33 A17 -0.00908 0.00908 -0.00017 0.38165 34 A18 -0.03850 0.03850 0.00000 0.38257 35 A19 0.02992 -0.02992 -0.00167 0.38497 36 A20 0.03857 -0.03857 0.00000 0.38754 37 A21 0.02868 -0.02868 -0.00177 0.38894 38 A22 0.00007 -0.00007 0.00000 0.38913 39 A23 0.01321 -0.01321 0.00098 0.38946 40 A24 -0.01328 0.01328 0.00000 0.41151 41 A25 0.11296 -0.11296 -0.02243 0.45411 42 A26 0.00801 -0.00801 0.14135 0.68518 43 A27 0.03635 -0.03635 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01872 0.01872 0.000001000.00000 46 A30 -0.02087 0.02087 0.000001000.00000 47 D1 0.05676 -0.05676 0.000001000.00000 48 D2 0.05632 -0.05632 0.000001000.00000 49 D3 0.16711 -0.16711 0.000001000.00000 50 D4 0.16667 -0.16667 0.000001000.00000 51 D5 -0.01419 0.01419 0.000001000.00000 52 D6 -0.01464 0.01464 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01216 0.01216 0.000001000.00000 55 D9 -0.01075 0.01075 0.000001000.00000 56 D10 0.01075 -0.01075 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01216 -0.01216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00141 -0.00141 0.000001000.00000 62 D16 0.05699 -0.05699 0.000001000.00000 63 D17 0.16324 -0.16324 0.000001000.00000 64 D18 -0.01272 0.01272 0.000001000.00000 65 D19 0.05726 -0.05726 0.000001000.00000 66 D20 0.16352 -0.16352 0.000001000.00000 67 D21 -0.01245 0.01245 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00687 0.00687 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00225 -0.00225 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00687 -0.00687 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05699 0.05699 0.000001000.00000 78 D32 -0.05726 0.05726 0.000001000.00000 79 D33 0.01272 -0.01272 0.000001000.00000 80 D34 0.01245 -0.01245 0.000001000.00000 81 D35 -0.16324 0.16324 0.000001000.00000 82 D36 -0.16352 0.16352 0.000001000.00000 83 D37 -0.05676 0.05676 0.000001000.00000 84 D38 0.01419 -0.01419 0.000001000.00000 85 D39 -0.16711 0.16711 0.000001000.00000 86 D40 -0.05632 0.05632 0.000001000.00000 87 D41 0.01464 -0.01464 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=2.403097434D-03 Lambda=-5.24071566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.07805937 RMS(Int)= 0.00824861 Iteration 2 RMS(Cart)= 0.00836333 RMS(Int)= 0.00351776 Iteration 3 RMS(Cart)= 0.00016987 RMS(Int)= 0.00351655 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00351655 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00351655 ClnCor: largest displacement from symmetrization is 5.29D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.07798 0.00000 -0.03097 -0.03638 2.62810 R2 4.54784 0.10496 0.00000 -0.05280 -0.05271 4.49513 R3 2.03983 -0.00526 0.00000 -0.00382 -0.00382 2.03601 R4 2.04034 -0.00457 0.00000 0.00018 0.00018 2.04052 R5 2.67357 -0.05018 0.00000 -0.02903 -0.03374 2.63983 R6 2.03512 -0.02394 0.00000 -0.01340 -0.01340 2.02172 R7 4.48171 0.08134 0.00000 0.00761 0.00768 4.48939 R8 2.03983 -0.00377 0.00000 -0.00482 -0.00482 2.03501 R9 2.04034 -0.00311 0.00000 -0.00039 -0.00039 2.03995 R10 2.67357 -0.05018 0.00000 0.00394 0.00842 2.68199 R11 2.04034 -0.00311 0.00000 -0.00697 -0.00697 2.03337 R12 2.03983 -0.00377 0.00000 -0.00213 -0.00213 2.03770 R13 2.66448 -0.07798 0.00000 -0.01547 -0.01022 2.65427 R14 2.03512 -0.02394 0.00000 0.01579 0.01579 2.05090 R15 2.04034 -0.00457 0.00000 -0.00617 -0.00617 2.03417 R16 2.03983 -0.00526 0.00000 -0.00166 -0.00166 2.03817 A1 1.42643 0.03633 0.00000 -0.00975 -0.01044 1.41600 A2 2.10943 -0.00263 0.00000 0.02834 0.02713 2.13656 A3 2.09081 -0.00642 0.00000 -0.02834 -0.02684 2.06397 A4 1.72703 0.01321 0.00000 -0.01050 -0.01043 1.71659 A5 1.92480 -0.04796 0.00000 0.02613 0.02677 1.95156 A6 2.00922 0.00780 0.00000 -0.00099 -0.00110 2.00813 A7 2.17838 0.04623 0.00000 0.00764 0.00878 2.18716 A8 2.05314 -0.02356 0.00000 0.00676 0.00611 2.05925 A9 2.05160 -0.02294 0.00000 -0.01459 -0.01522 2.03639 A10 1.43941 0.04235 0.00000 -0.03059 -0.03038 1.40904 A11 2.09449 -0.00826 0.00000 0.03726 0.03425 2.12874 A12 2.07557 -0.00936 0.00000 -0.01993 -0.01819 2.05738 A13 1.90780 0.00814 0.00000 -0.04251 -0.04152 1.86629 A14 1.91820 -0.04764 0.00000 0.01770 0.01732 1.93552 A15 1.94612 0.01423 0.00000 0.01574 0.01549 1.96161 A16 1.43941 0.04235 0.00000 0.09380 0.10869 1.54810 A17 1.91820 -0.04764 0.00000 -0.11245 -0.11559 1.80261 A18 1.90780 0.00814 0.00000 -0.01234 -0.02022 1.88758 A19 2.07557 -0.00936 0.00000 0.00624 0.00592 2.08149 A20 2.09449 -0.00826 0.00000 -0.02068 -0.02227 2.07222 A21 1.94612 0.01423 0.00000 0.03141 0.03072 1.97684 A22 2.17838 0.04623 0.00000 -0.12911 -0.13455 2.04383 A23 2.05160 -0.02294 0.00000 0.07466 0.07175 2.12335 A24 2.05314 -0.02356 0.00000 0.05283 0.05038 2.10352 A25 1.42643 0.03633 0.00000 0.09493 0.11098 1.53741 A26 1.92480 -0.04796 0.00000 -0.12566 -0.12981 1.79499 A27 1.72703 0.01321 0.00000 0.02729 0.02038 1.74741 A28 2.09081 -0.00642 0.00000 0.01231 0.01296 2.10377 A29 2.10943 -0.00263 0.00000 -0.01870 -0.02218 2.08725 A30 2.00922 0.00780 0.00000 0.00669 0.00762 2.01684 D1 1.83623 -0.06547 0.00000 0.01310 0.01400 1.85023 D2 -1.29299 -0.03885 0.00000 0.03192 0.03261 -1.26038 D3 -2.77972 -0.02850 0.00000 -0.00739 -0.00728 -2.78700 D4 0.37424 -0.00188 0.00000 0.01144 0.01133 0.38557 D5 -0.06074 -0.03008 0.00000 -0.01048 -0.01009 -0.07083 D6 3.09323 -0.00346 0.00000 0.00835 0.00852 3.10175 D7 0.00000 0.00000 0.00000 0.10251 0.09814 0.09814 D8 -2.07325 -0.00379 0.00000 0.06160 0.06097 -2.01228 D9 2.09653 -0.00013 0.00000 0.09071 0.09130 2.18783 D10 -2.09653 0.00013 0.00000 0.07389 0.07063 -2.02591 D11 2.11340 -0.00365 0.00000 0.03298 0.03346 2.14686 D12 0.00000 0.00000 0.00000 0.06209 0.06378 0.06378 D13 2.07325 0.00379 0.00000 0.06992 0.06654 2.13979 D14 0.00000 0.00000 0.00000 0.02902 0.02937 0.02937 D15 -2.11340 0.00365 0.00000 0.05812 0.05969 -2.05371 D16 -1.84277 0.06269 0.00000 -0.01038 -0.01101 -1.85378 D17 2.55564 0.02978 0.00000 0.05419 0.05445 2.61009 D18 0.05306 0.03058 0.00000 -0.00755 -0.00763 0.04542 D19 1.28646 0.03608 0.00000 -0.02905 -0.02927 1.25719 D20 -0.59831 0.00318 0.00000 0.03552 0.03619 -0.56212 D21 -3.10090 0.00398 0.00000 -0.02622 -0.02589 -3.12679 D22 0.00000 0.00000 0.00000 -0.08695 -0.08236 -0.08236 D23 2.06117 0.00236 0.00000 -0.05331 -0.05262 2.00855 D24 -2.08082 -0.00548 0.00000 -0.09519 -0.09425 -2.17507 D25 2.08082 0.00548 0.00000 -0.05935 -0.05595 2.02487 D26 -2.14119 0.00784 0.00000 -0.02571 -0.02621 -2.16740 D27 0.00000 0.00000 0.00000 -0.06760 -0.06784 -0.06784 D28 -2.06117 -0.00236 0.00000 -0.05611 -0.05299 -2.11416 D29 0.00000 0.00000 0.00000 -0.02247 -0.02325 -0.02325 D30 2.14119 -0.00784 0.00000 -0.06435 -0.06487 2.07632 D31 1.84277 -0.06269 0.00000 -0.20607 -0.19950 1.64327 D32 -1.28646 -0.03608 0.00000 -0.04681 -0.04355 -1.33001 D33 -0.05306 -0.03058 0.00000 -0.12830 -0.12787 -0.18093 D34 3.10090 -0.00398 0.00000 0.03096 0.02808 3.12898 D35 -2.55564 -0.02978 0.00000 -0.16841 -0.16349 -2.71913 D36 0.59831 -0.00318 0.00000 -0.00915 -0.00753 0.59078 D37 -1.83623 0.06547 0.00000 0.19903 0.19192 -1.64431 D38 0.06074 0.03008 0.00000 0.10735 0.10664 0.16738 D39 2.77972 0.02850 0.00000 0.10984 0.10413 2.88385 D40 1.29299 0.03885 0.00000 0.03979 0.03800 1.33099 D41 -3.09323 0.00346 0.00000 -0.05189 -0.04729 -3.14051 D42 -0.37424 0.00188 0.00000 -0.04940 -0.04979 -0.42404 Item Value Threshold Converged? Maximum Force 0.104961 0.000450 NO RMS Force 0.031767 0.000300 NO Maximum Displacement 0.451202 0.001800 NO RMS Displacement 0.082032 0.001200 NO Predicted change in Energy=-5.118942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676846 -2.768838 -0.183755 2 6 0 -1.090653 -1.471284 0.097754 3 6 0 -0.899838 -0.364649 -0.733142 4 6 0 0.719423 0.125422 0.934698 5 6 0 0.264185 -1.004555 1.662824 6 6 0 0.949233 -2.214084 1.461367 7 1 0 -1.104395 -3.629790 0.302842 8 1 0 -1.571495 -1.290122 1.036129 9 1 0 -0.663673 -0.983687 2.225410 10 1 0 1.870052 -2.234896 0.904254 11 1 0 0.805143 -3.029310 2.152688 12 1 0 -0.224945 -2.964125 -1.144804 13 1 0 -1.591226 0.460780 -0.751123 14 1 0 -0.429042 -0.527662 -1.690788 15 1 0 1.651135 0.065916 0.399738 16 1 0 0.513725 1.109892 1.323599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390729 0.000000 3 C 2.476222 1.396939 0.000000 4 C 3.402535 2.554667 2.375683 0.000000 5 C 2.721781 2.121996 2.739541 1.419246 0.000000 6 C 2.378720 2.563654 3.413992 2.409042 1.404577 7 H 1.077411 2.168270 3.431654 4.222224 3.257978 8 H 2.115447 1.069849 2.106642 2.694876 1.960616 9 H 2.998502 2.224181 3.031833 2.192947 1.085292 10 H 2.820558 3.162170 3.721718 2.626019 2.160550 11 H 2.779047 3.200662 4.281984 3.382777 2.152262 12 H 1.079799 2.126493 2.717024 3.842065 3.458604 13 H 3.404178 2.168879 1.076881 2.879853 3.378890 14 H 2.712089 2.127683 1.079494 2.939161 3.457558 15 H 3.714268 3.157780 2.824229 1.076016 2.159844 16 H 4.328293 3.277071 2.898726 1.078302 2.155975 6 7 8 9 10 6 C 0.000000 7 H 2.750234 0.000000 8 H 2.718198 2.495985 0.000000 9 H 2.167742 3.300358 1.527230 0.000000 10 H 1.076437 3.339875 3.571307 3.119414 0.000000 11 H 1.078554 2.725590 3.149585 2.519381 1.823105 12 H 2.955229 1.819951 3.061365 3.933568 3.019839 13 H 4.301620 4.252130 2.502062 3.436071 4.689071 14 H 3.831415 3.748848 3.053296 3.949635 3.864548 15 H 2.611153 4.610919 3.553755 3.129390 2.365628 16 H 3.355214 5.111246 3.192310 2.565658 3.633604 11 12 13 14 15 11 H 0.000000 12 H 3.455254 0.000000 13 H 5.133753 3.708326 0.000000 14 H 4.749080 2.505217 1.791831 0.000000 15 H 3.656358 3.884126 3.463134 3.008284 0.000000 16 H 4.231466 4.820400 3.025992 3.557656 1.799196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.158721 1.284301 -0.161330 2 6 0 0.991003 0.040326 0.437439 3 6 0 1.271232 -1.189362 -0.163210 4 6 0 -1.102181 -1.257172 -0.241826 5 6 0 -1.128877 -0.040025 0.487625 6 6 0 -1.214320 1.149223 -0.254819 7 1 0 1.241331 2.193924 0.410138 8 1 0 0.590252 0.010331 1.428941 9 1 0 -0.931664 -0.010845 1.554450 10 1 0 -1.410898 1.120591 -1.312767 11 1 0 -1.476258 2.069810 0.242361 12 1 0 1.597656 1.322112 -1.147166 13 1 0 1.590584 -2.043838 0.409117 14 1 0 1.689383 -1.181400 -1.158396 15 1 0 -1.315099 -1.243041 -1.296471 16 1 0 -1.428750 -2.161387 0.246522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4327030 3.8298384 2.4142144 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 228.8594263063 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= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.699716 -0.142717 -0.676568 -0.179678 Ang= -91.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724358. 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) = -231.487905851 A.U. after 16 cycles NFock= 16 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011405977 0.032239516 -0.005534296 2 6 -0.073225446 -0.039084864 -0.095984843 3 6 0.005796482 -0.022122027 0.008030295 4 6 -0.018257221 -0.016922706 0.027813251 5 6 0.116679155 0.011867957 0.040901728 6 6 -0.021322278 0.030513691 0.026573887 7 1 0.006157664 0.006506140 0.007622434 8 1 -0.021751121 -0.008710169 -0.025298400 9 1 0.031465497 0.007611690 0.014793254 10 1 -0.005666289 0.002228721 -0.001782629 11 1 -0.006422104 -0.001709908 -0.009118073 12 1 0.002818715 0.000791920 0.005137660 13 1 0.007535483 0.002926044 0.014911617 14 1 0.004287604 0.000176673 0.004549700 15 1 -0.004369969 -0.005316094 -0.001830177 16 1 -0.012320195 -0.000996583 -0.010785411 ------------------------------------------------------------------- Cartesian Forces: Max 0.116679155 RMS 0.028956365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067935551 RMS 0.022545216 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.13756 -0.04006 -0.02514 -0.01641 0.01251 Eigenvalues --- 0.01493 0.01708 0.02410 0.02506 0.02543 Eigenvalues --- 0.02816 0.02830 0.03129 0.03288 0.03490 Eigenvalues --- 0.05646 0.05916 0.06110 0.06134 0.06181 Eigenvalues --- 0.07077 0.07437 0.07581 0.12851 0.13318 Eigenvalues --- 0.13818 0.14723 0.26670 0.35918 0.36395 Eigenvalues --- 0.37685 0.38019 0.38165 0.38256 0.38499 Eigenvalues --- 0.38755 0.38896 0.38904 0.38946 0.41160 Eigenvalues --- 0.45684 0.690021000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D4 D3 1 0.57449 -0.57295 0.17094 -0.16997 -0.16989 D17 D42 D20 D39 D36 1 -0.16940 0.16895 -0.16892 0.16538 0.16454 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06443 -0.06443 0.00789 -0.13756 2 R2 -0.57449 0.57449 0.00878 -0.04006 3 R3 0.00404 -0.00404 0.01140 -0.02514 4 R4 0.00347 -0.00347 0.00810 -0.01641 5 R5 -0.06647 0.06647 0.00011 0.01251 6 R6 -0.00045 0.00045 -0.00210 0.01493 7 R7 0.57295 -0.57295 0.00132 0.01708 8 R8 -0.00433 0.00433 0.00674 0.02410 9 R9 -0.00348 0.00348 0.00006 0.02506 10 R10 -0.06644 0.06644 0.00008 0.02543 11 R11 -0.00370 0.00370 0.00087 0.02816 12 R12 -0.00424 0.00424 0.00096 0.02830 13 R13 0.06604 -0.06604 -0.01302 0.03129 14 R14 0.00053 -0.00053 -0.00194 0.03288 15 R15 0.00326 -0.00326 0.00106 0.03490 16 R16 0.00411 -0.00411 -0.00092 0.05646 17 A1 0.11040 -0.11040 -0.00017 0.05916 18 A2 -0.01584 0.01584 0.00481 0.06110 19 A3 -0.02757 0.02757 -0.00229 0.06134 20 A4 0.03246 -0.03246 -0.00169 0.06181 21 A5 0.01438 -0.01438 -0.00055 0.07077 22 A6 -0.02160 0.02160 0.00007 0.07437 23 A7 -0.00007 0.00007 -0.00361 0.07581 24 A8 -0.01286 0.01286 0.00002 0.12851 25 A9 0.01292 -0.01292 0.00207 0.13318 26 A10 -0.11123 0.11123 -0.00593 0.13818 27 A11 0.03279 -0.03279 -0.00582 0.14723 28 A12 0.02772 -0.02772 -0.00108 0.26670 29 A13 -0.03607 0.03607 0.00343 0.35918 30 A14 -0.01311 0.01311 0.01803 0.36395 31 A15 0.02784 -0.02784 -0.00038 0.37685 32 A16 -0.10775 0.10775 0.00014 0.38019 33 A17 -0.01570 0.01570 -0.00025 0.38165 34 A18 -0.04044 0.04044 0.00027 0.38256 35 A19 0.02579 -0.02579 -0.00173 0.38499 36 A20 0.04169 -0.04169 0.00038 0.38755 37 A21 0.02731 -0.02731 -0.00171 0.38896 38 A22 -0.00447 0.00447 -0.00022 0.38904 39 A23 0.01539 -0.01539 0.00041 0.38946 40 A24 -0.01169 0.01169 -0.00192 0.41160 41 A25 0.11596 -0.11596 -0.01193 0.45684 42 A26 0.00498 -0.00498 0.10028 0.69002 43 A27 0.03893 -0.03893 0.000001000.00000 44 A28 -0.01956 0.01956 0.000001000.00000 45 A29 -0.02786 0.02786 0.000001000.00000 46 A30 -0.01884 0.01884 0.000001000.00000 47 D1 0.06055 -0.06055 0.000001000.00000 48 D2 0.06063 -0.06063 0.000001000.00000 49 D3 0.16989 -0.16989 0.000001000.00000 50 D4 0.16997 -0.16997 0.000001000.00000 51 D5 -0.01182 0.01182 0.000001000.00000 52 D6 -0.01175 0.01175 0.000001000.00000 53 D7 -0.00056 0.00056 0.000001000.00000 54 D8 -0.00940 0.00940 0.000001000.00000 55 D9 -0.00483 0.00483 0.000001000.00000 56 D10 0.01011 -0.01011 0.000001000.00000 57 D11 0.00128 -0.00128 0.000001000.00000 58 D12 0.00584 -0.00584 0.000001000.00000 59 D13 0.01097 -0.01097 0.000001000.00000 60 D14 0.00213 -0.00213 0.000001000.00000 61 D15 0.00670 -0.00670 0.000001000.00000 62 D16 0.05954 -0.05954 0.000001000.00000 63 D17 0.16940 -0.16940 0.000001000.00000 64 D18 -0.01104 0.01104 0.000001000.00000 65 D19 0.05906 -0.05906 0.000001000.00000 66 D20 0.16892 -0.16892 0.000001000.00000 67 D21 -0.01152 0.01152 0.000001000.00000 68 D22 -0.00621 0.00621 0.000001000.00000 69 D23 -0.00919 0.00919 0.000001000.00000 70 D24 -0.00470 0.00470 0.000001000.00000 71 D25 -0.00022 0.00022 0.000001000.00000 72 D26 -0.00319 0.00319 0.000001000.00000 73 D27 0.00130 -0.00130 0.000001000.00000 74 D28 0.00261 -0.00261 0.000001000.00000 75 D29 -0.00036 0.00036 0.000001000.00000 76 D30 0.00412 -0.00412 0.000001000.00000 77 D31 -0.06963 0.06963 0.000001000.00000 78 D32 -0.06323 0.06323 0.000001000.00000 79 D33 0.00706 -0.00706 0.000001000.00000 80 D34 0.01346 -0.01346 0.000001000.00000 81 D35 -0.17094 0.17094 0.000001000.00000 82 D36 -0.16454 0.16454 0.000001000.00000 83 D37 -0.05627 0.05627 0.000001000.00000 84 D38 0.01686 -0.01686 0.000001000.00000 85 D39 -0.16538 0.16538 0.000001000.00000 86 D40 -0.05984 0.05984 0.000001000.00000 87 D41 0.01329 -0.01329 0.000001000.00000 88 D42 -0.16895 0.16895 0.000001000.00000 RFO step: Lambda0=4.515702038D-04 Lambda=-4.46184974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.08092748 RMS(Int)= 0.00741790 Iteration 2 RMS(Cart)= 0.00766246 RMS(Int)= 0.00276707 Iteration 3 RMS(Cart)= 0.00012566 RMS(Int)= 0.00276628 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00276628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62810 -0.04829 0.00000 -0.00765 -0.00487 2.62323 R2 4.49513 0.06794 0.00000 -0.11059 -0.11051 4.38462 R3 2.03601 -0.00420 0.00000 -0.00131 -0.00131 2.03471 R4 2.04052 -0.00354 0.00000 -0.00436 -0.00436 2.03616 R5 2.63983 -0.03633 0.00000 0.00506 0.00757 2.64740 R6 2.02172 -0.01389 0.00000 0.01070 0.01070 2.03242 R7 4.48939 0.05280 0.00000 -0.10994 -0.11008 4.37931 R8 2.03501 -0.00284 0.00000 -0.00134 -0.00134 2.03367 R9 2.03995 -0.00219 0.00000 -0.00460 -0.00460 2.03535 R10 2.68199 -0.03966 0.00000 0.00033 -0.00210 2.67989 R11 2.03337 -0.00258 0.00000 -0.00168 -0.00168 2.03169 R12 2.03770 -0.00245 0.00000 -0.00247 -0.00247 2.03523 R13 2.65427 -0.04858 0.00000 -0.00242 -0.00513 2.64913 R14 2.05090 -0.01909 0.00000 -0.00788 -0.00788 2.04302 R15 2.03417 -0.00397 0.00000 -0.00162 -0.00162 2.03256 R16 2.03817 -0.00369 0.00000 -0.00213 -0.00213 2.03605 A1 1.41600 0.02659 0.00000 0.06506 0.07743 1.49343 A2 2.13656 -0.00298 0.00000 -0.00429 -0.00662 2.12994 A3 2.06397 -0.00390 0.00000 -0.00192 -0.00263 2.06134 A4 1.71659 0.00735 0.00000 0.02213 0.01586 1.73245 A5 1.95156 -0.03386 0.00000 -0.08477 -0.08718 1.86438 A6 2.00813 0.00606 0.00000 0.00413 0.00546 2.01359 A7 2.18716 0.03500 0.00000 -0.12419 -0.12912 2.05804 A8 2.05925 -0.01850 0.00000 0.05514 0.05199 2.11124 A9 2.03639 -0.01700 0.00000 0.06494 0.06161 2.09800 A10 1.40904 0.03081 0.00000 0.06927 0.08091 1.48995 A11 2.12874 -0.00567 0.00000 -0.00481 -0.00628 2.12246 A12 2.05738 -0.00627 0.00000 -0.00666 -0.00744 2.04994 A13 1.86629 0.00288 0.00000 -0.01213 -0.01872 1.84756 A14 1.93552 -0.03374 0.00000 -0.07532 -0.07725 1.85827 A15 1.96161 0.01057 0.00000 0.02001 0.02029 1.98190 A16 1.54810 0.03237 0.00000 0.04298 0.04688 1.59498 A17 1.80261 -0.03619 0.00000 -0.02919 -0.02973 1.77289 A18 1.88758 0.00366 0.00000 -0.03734 -0.04006 1.84753 A19 2.08149 -0.00580 0.00000 -0.02741 -0.02695 2.05453 A20 2.07222 -0.00438 0.00000 0.02841 0.02771 2.09993 A21 1.97684 0.00941 0.00000 0.01126 0.01082 1.98766 A22 2.04383 0.03093 0.00000 -0.07531 -0.07823 1.96560 A23 2.12335 -0.01802 0.00000 0.02448 0.02288 2.14623 A24 2.10352 -0.01634 0.00000 0.03332 0.03147 2.13499 A25 1.53741 0.03048 0.00000 0.04778 0.05134 1.58875 A26 1.79499 -0.03681 0.00000 -0.02958 -0.02971 1.76528 A27 1.74741 0.00776 0.00000 -0.00617 -0.00913 1.73828 A28 2.10377 -0.00483 0.00000 -0.02893 -0.02862 2.07515 A29 2.08725 -0.00146 0.00000 0.02379 0.02274 2.10999 A30 2.01684 0.00541 0.00000 0.00029 0.00047 2.01731 D1 1.85023 -0.04676 0.00000 -0.17251 -0.16750 1.68272 D2 -1.26038 -0.02624 0.00000 -0.00930 -0.00814 -1.26852 D3 -2.78700 -0.02108 0.00000 -0.10505 -0.10026 -2.88726 D4 0.38557 -0.00055 0.00000 0.05815 0.05911 0.44468 D5 -0.07083 -0.02189 0.00000 -0.10970 -0.10902 -0.17985 D6 3.10175 -0.00136 0.00000 0.05351 0.05035 -3.13109 D7 0.09814 -0.00339 0.00000 -0.04393 -0.04223 0.05591 D8 -2.01228 -0.00231 0.00000 -0.02298 -0.02176 -2.03404 D9 2.18783 0.00130 0.00000 -0.01120 -0.00976 2.17807 D10 -2.02591 -0.00171 0.00000 -0.04248 -0.04339 -2.06929 D11 2.14686 -0.00063 0.00000 -0.02153 -0.02291 2.12394 D12 0.06378 0.00298 0.00000 -0.00976 -0.01091 0.05287 D13 2.13979 0.00127 0.00000 -0.02437 -0.02356 2.11623 D14 0.02937 0.00234 0.00000 -0.00342 -0.00309 0.02628 D15 -2.05371 0.00595 0.00000 0.00835 0.00891 -2.04480 D16 -1.85378 0.04489 0.00000 0.17219 0.16730 -1.68648 D17 2.61009 0.02287 0.00000 0.14471 0.14031 2.75041 D18 0.04542 0.02218 0.00000 0.12178 0.12109 0.16652 D19 1.25719 0.02457 0.00000 0.01081 0.00908 1.26627 D20 -0.56212 0.00255 0.00000 -0.01667 -0.01791 -0.58003 D21 -3.12679 0.00186 0.00000 -0.03960 -0.03713 3.11926 D22 -0.08236 0.00273 0.00000 0.04017 0.03820 -0.04416 D23 2.00855 0.00118 0.00000 0.01980 0.01856 2.02711 D24 -2.17507 -0.00502 0.00000 0.00029 -0.00059 -2.17565 D25 2.02487 0.00470 0.00000 0.05306 0.05284 2.07771 D26 -2.16740 0.00315 0.00000 0.03269 0.03320 -2.13420 D27 -0.06784 -0.00305 0.00000 0.01318 0.01406 -0.05378 D28 -2.11416 -0.00094 0.00000 0.02395 0.02305 -2.09111 D29 -0.02325 -0.00249 0.00000 0.00358 0.00341 -0.01984 D30 2.07632 -0.00869 0.00000 -0.01593 -0.01574 2.06058 D31 1.64327 -0.04913 0.00000 -0.08971 -0.08827 1.55499 D32 -1.33001 -0.02480 0.00000 0.02457 0.02439 -1.30563 D33 -0.18093 -0.02526 0.00000 -0.07735 -0.07673 -0.25766 D34 3.12898 -0.00093 0.00000 0.03693 0.03593 -3.11828 D35 -2.71913 -0.02706 0.00000 -0.10307 -0.10119 -2.82032 D36 0.59078 -0.00273 0.00000 0.01121 0.01147 0.60225 D37 -1.64431 0.05045 0.00000 0.08871 0.08732 -1.55699 D38 0.16738 0.02525 0.00000 0.07965 0.07923 0.24660 D39 2.88385 0.02419 0.00000 0.06681 0.06505 2.94890 D40 1.33099 0.02616 0.00000 -0.02493 -0.02528 1.30571 D41 -3.14051 0.00096 0.00000 -0.03399 -0.03338 3.10929 D42 -0.42404 -0.00009 0.00000 -0.04683 -0.04756 -0.47160 Item Value Threshold Converged? Maximum Force 0.067936 0.000450 NO RMS Force 0.022545 0.000300 NO Maximum Displacement 0.318697 0.001800 NO RMS Displacement 0.083891 0.001200 NO Predicted change in Energy=-3.741839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666991 -2.720725 -0.166316 2 6 0 -1.218363 -1.481578 0.129438 3 6 0 -0.880058 -0.399759 -0.693886 4 6 0 0.710189 0.088504 0.919561 5 6 0 0.270292 -0.989860 1.728716 6 6 0 0.929620 -2.190799 1.431661 7 1 0 -1.046557 -3.632044 0.263515 8 1 0 -1.740142 -1.314743 1.054983 9 1 0 -0.645947 -0.959809 2.301800 10 1 0 1.821754 -2.159325 0.831674 11 1 0 0.831685 -3.049464 2.075057 12 1 0 -0.145613 -2.833952 -1.102443 13 1 0 -1.505669 0.473093 -0.763780 14 1 0 -0.339415 -0.615492 -1.600099 15 1 0 1.623952 -0.040569 0.367952 16 1 0 0.522047 1.105533 1.219858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388152 0.000000 3 C 2.389688 1.400945 0.000000 4 C 3.311725 2.609361 2.317433 0.000000 5 C 2.732314 2.239547 2.746002 1.418137 0.000000 6 C 2.320242 2.610098 3.316732 2.346406 1.401859 7 H 1.076720 2.161480 3.375204 4.166416 3.295761 8 H 2.149420 1.075509 2.153017 2.826935 2.145067 9 H 3.031974 2.306308 3.056566 2.201964 1.081120 10 H 2.739527 3.192928 3.566959 2.509190 2.139945 11 H 2.716220 3.232088 4.197385 3.346158 2.162656 12 H 1.077492 2.120670 2.575194 3.655358 3.404279 13 H 3.355714 2.168207 1.076172 2.809194 3.392169 14 H 2.568082 2.124607 1.077059 2.818858 3.404836 15 H 3.566104 3.195645 2.743462 1.075126 2.141315 16 H 4.239757 3.303208 2.809665 1.076997 2.170942 6 7 8 9 10 6 C 0.000000 7 H 2.710540 0.000000 8 H 2.834959 2.545066 0.000000 9 H 2.180571 3.384662 1.696406 0.000000 10 H 1.075582 3.273975 3.667463 3.112821 0.000000 11 H 1.077429 2.673739 3.265593 2.569332 1.821697 12 H 2.826916 1.820574 3.083019 3.918114 2.840152 13 H 4.224562 4.256556 2.561101 3.491434 4.532863 14 H 3.644669 3.615618 3.082280 3.929037 3.601054 15 H 2.497411 4.476741 3.662329 3.120450 2.177910 16 H 3.328180 5.081313 3.316989 2.607766 3.535424 11 12 13 14 15 11 H 0.000000 12 H 3.331375 0.000000 13 H 5.092212 3.591795 0.000000 14 H 4.560972 2.281839 1.801276 0.000000 15 H 3.548991 3.618896 3.367372 2.838762 0.000000 16 H 4.253379 4.621514 2.906275 3.414117 1.803742 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 1.160292 1.209575 -0.190738 2 6 0 1.063084 0.020561 0.519026 3 6 0 1.202592 -1.179739 -0.189820 4 6 0 -1.114080 -1.197005 -0.246647 5 6 0 -1.176225 -0.010854 0.528140 6 6 0 -1.158151 1.148954 -0.259089 7 1 0 1.294440 2.158449 0.300148 8 1 0 0.716594 0.010590 1.537144 9 1 0 -0.978958 0.008688 1.590931 10 1 0 -1.332721 1.061960 -1.316839 11 1 0 -1.375769 2.112699 0.170668 12 1 0 1.503590 1.165043 -1.211106 13 1 0 1.491552 -2.093541 0.299683 14 1 0 1.532705 -1.116610 -1.213098 15 1 0 -1.304676 -1.115716 -1.301616 16 1 0 -1.411829 -2.140520 0.178851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485835 3.8081113 2.4933450 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 229.7590318408 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= 7.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000640 -0.004544 0.013174 Ang= 1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724614. 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) = -231.520429600 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 -0.018806111 0.017553428 0.010256765 2 6 -0.032340905 -0.027561235 -0.091192887 3 6 -0.005995971 -0.009929142 0.021119978 4 6 -0.023915274 -0.007370048 0.026559999 5 6 0.101329004 0.007262289 0.005521829 6 6 -0.022436739 0.017221687 0.029853996 7 1 0.005532231 0.004116216 0.006377547 8 1 -0.013113580 -0.006284969 -0.020611952 9 1 0.023344545 0.005231421 0.009373807 10 1 -0.004336871 -0.000458787 -0.000347416 11 1 -0.005819656 -0.001053597 -0.006780080 12 1 0.001542204 0.000250248 0.004291110 13 1 0.006625161 0.003432984 0.011365312 14 1 0.002287362 0.000498293 0.003457296 15 1 -0.003609861 -0.001627645 -0.001250832 16 1 -0.010285538 -0.001281141 -0.007994470 ------------------------------------------------------------------- Cartesian Forces: Max 0.101329004 RMS 0.023602432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046622196 RMS 0.017895629 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19619 -0.03312 -0.01906 0.00200 0.01250 Eigenvalues --- 0.01711 0.02185 0.02407 0.02501 0.02541 Eigenvalues --- 0.02817 0.03048 0.03141 0.03269 0.03477 Eigenvalues --- 0.05794 0.05912 0.06116 0.06163 0.06234 Eigenvalues --- 0.07139 0.07432 0.07754 0.12563 0.13149 Eigenvalues --- 0.13906 0.17404 0.30879 0.35922 0.36400 Eigenvalues --- 0.37677 0.38017 0.38165 0.38255 0.38513 Eigenvalues --- 0.38754 0.38897 0.38902 0.38952 0.41142 Eigenvalues --- 0.46249 0.689711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59528 -0.51168 -0.23450 -0.23305 0.20909 R13 D17 D35 A1 A16 1 0.20669 0.11270 -0.11063 0.10898 -0.10855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06379 0.20909 -0.00518 -0.19619 2 R2 -0.57267 -0.51168 0.00556 -0.03312 3 R3 0.00403 -0.00286 -0.00619 -0.01906 4 R4 0.00335 -0.00375 -0.02863 0.00200 5 R5 -0.06566 -0.23305 0.00038 0.01250 6 R6 -0.00007 0.00398 0.00331 0.01711 7 R7 0.56590 0.59528 -0.00902 0.02185 8 R8 -0.00432 0.00091 0.01083 0.02407 9 R9 -0.00359 0.00337 0.00005 0.02501 10 R10 -0.06667 -0.23450 0.00036 0.02541 11 R11 -0.00368 0.00347 0.00293 0.02817 12 R12 -0.00428 0.00088 -0.02024 0.03048 13 R13 0.06656 0.20669 0.00943 0.03141 14 R14 0.00020 0.00227 -0.00221 0.03269 15 R15 0.00326 -0.00367 0.00059 0.03477 16 R16 0.00407 -0.00281 0.00286 0.05794 17 A1 0.10967 0.10898 -0.00037 0.05912 18 A2 -0.02205 -0.02357 0.00269 0.06116 19 A3 -0.02424 -0.03239 0.00291 0.06163 20 A4 0.03187 -0.02589 0.00749 0.06234 21 A5 0.01708 0.02530 -0.00060 0.07139 22 A6 -0.02082 0.00903 -0.00002 0.07432 23 A7 -0.00340 -0.00018 -0.00546 0.07754 24 A8 -0.01307 -0.00895 0.00044 0.12563 25 A9 0.01574 0.00843 0.00168 0.13149 26 A10 -0.10590 -0.10632 0.00503 0.13906 27 A11 0.03473 0.03432 -0.00031 0.17404 28 A12 0.02495 0.03510 -0.00540 0.30879 29 A13 -0.03473 0.01497 0.00560 0.35922 30 A14 -0.02107 -0.02327 0.03036 0.36400 31 A15 0.02698 -0.00603 0.00011 0.37677 32 A16 -0.10403 -0.10855 -0.00016 0.38017 33 A17 -0.02218 -0.02135 -0.00082 0.38165 34 A18 -0.03743 0.01258 0.00055 0.38255 35 A19 0.02352 0.03309 -0.00451 0.38513 36 A20 0.04179 0.03935 0.00037 0.38754 37 A21 0.02602 -0.00552 -0.00314 0.38897 38 A22 -0.00553 0.00442 -0.00016 0.38902 39 A23 0.01664 0.00682 0.00013 0.38952 40 A24 -0.01287 -0.01181 -0.00316 0.41142 41 A25 0.11381 0.10429 -0.00951 0.46249 42 A26 0.01212 0.02828 0.15903 0.68971 43 A27 0.03441 -0.02427 0.000001000.00000 44 A28 -0.02019 -0.03135 0.000001000.00000 45 A29 -0.02984 -0.02337 0.000001000.00000 46 A30 -0.01887 0.00751 0.000001000.00000 47 D1 0.06444 0.06568 0.000001000.00000 48 D2 0.06700 0.06887 0.000001000.00000 49 D3 0.16989 0.10254 0.000001000.00000 50 D4 0.17245 0.10573 0.000001000.00000 51 D5 -0.01165 -0.01874 0.000001000.00000 52 D6 -0.00908 -0.01554 0.000001000.00000 53 D7 -0.00014 -0.00348 0.000001000.00000 54 D8 -0.00799 0.00024 0.000001000.00000 55 D9 -0.00248 -0.00855 0.000001000.00000 56 D10 0.00612 0.00498 0.000001000.00000 57 D11 -0.00174 0.00870 0.000001000.00000 58 D12 0.00377 -0.00008 0.000001000.00000 59 D13 0.00876 -0.00273 0.000001000.00000 60 D14 0.00091 0.00100 0.000001000.00000 61 D15 0.00642 -0.00779 0.000001000.00000 62 D16 0.07204 0.06785 0.000001000.00000 63 D17 0.17511 0.11270 0.000001000.00000 64 D18 -0.00488 -0.01110 0.000001000.00000 65 D19 0.06625 0.06272 0.000001000.00000 66 D20 0.16932 0.10757 0.000001000.00000 67 D21 -0.01068 -0.01623 0.000001000.00000 68 D22 -0.00228 0.00061 0.000001000.00000 69 D23 -0.00681 0.00493 0.000001000.00000 70 D24 -0.00237 -0.00565 0.000001000.00000 71 D25 0.00114 0.00743 0.000001000.00000 72 D26 -0.00339 0.01175 0.000001000.00000 73 D27 0.00105 0.00117 0.000001000.00000 74 D28 0.00375 -0.00371 0.000001000.00000 75 D29 -0.00078 0.00062 0.000001000.00000 76 D30 0.00366 -0.00997 0.000001000.00000 77 D31 -0.07568 -0.06638 0.000001000.00000 78 D32 -0.06649 -0.06223 0.000001000.00000 79 D33 0.00288 0.01224 0.000001000.00000 80 D34 0.01207 0.01639 0.000001000.00000 81 D35 -0.17559 -0.11063 0.000001000.00000 82 D36 -0.16640 -0.10648 0.000001000.00000 83 D37 -0.06168 -0.07053 0.000001000.00000 84 D38 0.01431 0.01698 0.000001000.00000 85 D39 -0.16779 -0.10282 0.000001000.00000 86 D40 -0.06537 -0.07124 0.000001000.00000 87 D41 0.01061 0.01627 0.000001000.00000 88 D42 -0.17149 -0.10353 0.000001000.00000 RFO step: Lambda0=1.365326134D-04 Lambda=-6.05873213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.07081591 RMS(Int)= 0.00473367 Iteration 2 RMS(Cart)= 0.00492626 RMS(Int)= 0.00226872 Iteration 3 RMS(Cart)= 0.00005050 RMS(Int)= 0.00226850 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00226850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 -0.03124 0.00000 0.00963 0.01218 2.63541 R2 4.38462 0.04662 0.00000 -0.07018 -0.07029 4.31433 R3 2.03471 -0.00289 0.00000 -0.00255 -0.00255 2.03216 R4 2.03616 -0.00301 0.00000 -0.00605 -0.00605 2.03012 R5 2.64740 -0.02646 0.00000 0.00281 0.00506 2.65246 R6 2.03242 -0.01235 0.00000 0.01156 0.01156 2.04398 R7 4.37931 0.03263 0.00000 -0.07899 -0.07884 4.30047 R8 2.03367 -0.00181 0.00000 -0.00141 -0.00141 2.03225 R9 2.03535 -0.00186 0.00000 -0.00539 -0.00539 2.02996 R10 2.67989 -0.02982 0.00000 -0.04380 -0.04609 2.63380 R11 2.03169 -0.00223 0.00000 -0.00011 -0.00011 2.03159 R12 2.03523 -0.00164 0.00000 -0.00392 -0.00392 2.03131 R13 2.64913 -0.03378 0.00000 -0.03236 -0.03494 2.61419 R14 2.04302 -0.01467 0.00000 -0.00844 -0.00844 2.03458 R15 2.03256 -0.00342 0.00000 -0.00103 -0.00103 2.03153 R16 2.03605 -0.00268 0.00000 -0.00448 -0.00448 2.03157 A1 1.49343 0.02374 0.00000 0.11579 0.12341 1.61684 A2 2.12994 -0.00329 0.00000 -0.01942 -0.02033 2.10961 A3 2.06134 -0.00186 0.00000 0.01033 0.01244 2.07378 A4 1.73245 0.00470 0.00000 -0.00682 -0.01037 1.72208 A5 1.86438 -0.02792 0.00000 -0.11509 -0.11764 1.74674 A6 2.01359 0.00434 0.00000 0.00976 0.00788 2.02147 A7 2.05804 0.03846 0.00000 -0.06383 -0.07001 1.98803 A8 2.11124 -0.02090 0.00000 0.01373 0.01173 2.12297 A9 2.09800 -0.02025 0.00000 0.02432 0.02180 2.11980 A10 1.48995 0.02702 0.00000 0.11726 0.12467 1.61462 A11 2.12246 -0.00501 0.00000 -0.01949 -0.01853 2.10392 A12 2.04994 -0.00347 0.00000 0.01061 0.01233 2.06226 A13 1.84756 0.00062 0.00000 -0.03782 -0.04243 1.80514 A14 1.85827 -0.02743 0.00000 -0.10506 -0.10759 1.75069 A15 1.98190 0.00744 0.00000 0.02111 0.01764 1.99954 A16 1.59498 0.02551 0.00000 -0.01957 -0.01960 1.57537 A17 1.77289 -0.02753 0.00000 0.01297 0.01293 1.78581 A18 1.84753 0.00117 0.00000 -0.04449 -0.04369 1.80383 A19 2.05453 -0.00363 0.00000 -0.01046 -0.00903 2.04550 A20 2.09993 -0.00285 0.00000 0.03364 0.03117 2.13111 A21 1.98766 0.00610 0.00000 0.00541 0.00504 1.99271 A22 1.96560 0.03800 0.00000 0.07321 0.07666 2.04226 A23 2.14623 -0.02177 0.00000 -0.04398 -0.04562 2.10062 A24 2.13499 -0.02053 0.00000 -0.03320 -0.03484 2.10015 A25 1.58875 0.02390 0.00000 -0.01991 -0.02053 1.56823 A26 1.76528 -0.02807 0.00000 0.02114 0.02122 1.78650 A27 1.73828 0.00475 0.00000 -0.01632 -0.01565 1.72263 A28 2.07515 -0.00308 0.00000 -0.01521 -0.01363 2.06152 A29 2.10999 -0.00107 0.00000 0.02400 0.02242 2.13241 A30 2.01731 0.00344 0.00000 -0.00184 -0.00188 2.01543 D1 1.68272 -0.03808 0.00000 -0.17659 -0.17259 1.51014 D2 -1.26852 -0.02013 0.00000 -0.02641 -0.02528 -1.29380 D3 -2.88726 -0.01782 0.00000 -0.11295 -0.11025 -2.99751 D4 0.44468 0.00012 0.00000 0.03723 0.03705 0.48173 D5 -0.17985 -0.01888 0.00000 -0.10849 -0.10810 -0.28795 D6 -3.13109 -0.00094 0.00000 0.04170 0.03920 -3.09189 D7 0.05591 -0.00317 0.00000 -0.08408 -0.07955 -0.02364 D8 -2.03404 -0.00193 0.00000 -0.06654 -0.06320 -2.09724 D9 2.17807 0.00134 0.00000 -0.06577 -0.06242 2.11564 D10 -2.06929 -0.00329 0.00000 -0.08100 -0.07976 -2.14906 D11 2.12394 -0.00205 0.00000 -0.06346 -0.06341 2.06053 D12 0.05287 0.00122 0.00000 -0.06268 -0.06264 -0.00977 D13 2.11623 -0.00001 0.00000 -0.04681 -0.04742 2.06881 D14 0.02628 0.00123 0.00000 -0.02927 -0.03107 -0.00479 D15 -2.04480 0.00450 0.00000 -0.02850 -0.03029 -2.07509 D16 -1.68648 0.03639 0.00000 0.17908 0.17519 -1.51129 D17 2.75041 0.01944 0.00000 0.15307 0.15045 2.90086 D18 0.16652 0.01918 0.00000 0.12186 0.12158 0.28810 D19 1.26627 0.01845 0.00000 0.02898 0.02707 1.29333 D20 -0.58003 0.00150 0.00000 0.00296 0.00233 -0.57771 D21 3.11926 0.00123 0.00000 -0.02824 -0.02654 3.09272 D22 -0.04416 0.00254 0.00000 0.07660 0.07248 0.02831 D23 2.02711 0.00125 0.00000 0.06280 0.05999 2.08710 D24 -2.17565 -0.00362 0.00000 0.05701 0.05403 -2.12162 D25 2.07771 0.00503 0.00000 0.08653 0.08411 2.16182 D26 -2.13420 0.00374 0.00000 0.07274 0.07162 -2.06257 D27 -0.05378 -0.00113 0.00000 0.06694 0.06566 0.01188 D28 -2.09111 -0.00001 0.00000 0.03784 0.03873 -2.05238 D29 -0.01984 -0.00130 0.00000 0.02405 0.02624 0.00640 D30 2.06058 -0.00617 0.00000 0.01825 0.02028 2.08086 D31 1.55499 -0.03748 0.00000 0.00533 0.00563 1.56063 D32 -1.30563 -0.01882 0.00000 0.02393 0.02427 -1.28136 D33 -0.25766 -0.01949 0.00000 0.00286 0.00281 -0.25485 D34 -3.11828 -0.00082 0.00000 0.02147 0.02144 -3.09683 D35 -2.82032 -0.02073 0.00000 -0.05176 -0.05234 -2.87266 D36 0.60225 -0.00207 0.00000 -0.03316 -0.03370 0.56854 D37 -1.55699 0.03877 0.00000 -0.00163 -0.00179 -1.55877 D38 0.24660 0.01963 0.00000 0.00908 0.00913 0.25573 D39 2.94890 0.01865 0.00000 0.02633 0.02669 2.97559 D40 1.30571 0.01992 0.00000 -0.02224 -0.02241 1.28330 D41 3.10929 0.00079 0.00000 -0.01153 -0.01149 3.09780 D42 -0.47160 -0.00020 0.00000 0.00572 0.00607 -0.46553 Item Value Threshold Converged? Maximum Force 0.046622 0.000450 NO RMS Force 0.017896 0.000300 NO Maximum Displacement 0.367925 0.001800 NO RMS Displacement 0.072800 0.001200 NO Predicted change in Energy=-3.113555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670156 -2.691464 -0.128981 2 6 0 -1.350634 -1.498570 0.113619 3 6 0 -0.881193 -0.412299 -0.641225 4 6 0 0.720506 0.091709 0.894809 5 6 0 0.326933 -0.996437 1.671707 6 6 0 0.942250 -2.208197 1.413385 7 1 0 -1.018851 -3.619979 0.286587 8 1 0 -1.934840 -1.351221 1.011899 9 1 0 -0.592831 -0.961881 2.230297 10 1 0 1.837074 -2.205178 0.817575 11 1 0 0.815970 -3.062443 2.053755 12 1 0 -0.065982 -2.772334 -1.013593 13 1 0 -1.455434 0.494379 -0.709902 14 1 0 -0.267415 -0.618183 -1.498438 15 1 0 1.626012 -0.013313 0.324893 16 1 0 0.489372 1.104419 1.171303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394597 0.000000 3 C 2.345533 1.403621 0.000000 4 C 3.275384 2.725595 2.275712 0.000000 5 C 2.666417 2.343929 2.674030 1.393747 0.000000 6 C 2.283045 2.729520 3.282014 2.368049 1.383368 7 H 1.075372 2.154152 3.342005 4.143902 3.257708 8 H 2.167322 1.081626 2.173607 3.024338 2.382610 9 H 2.926368 2.311412 2.937828 2.149054 1.076653 10 H 2.723719 3.340109 3.568121 2.555069 2.114503 11 H 2.666558 3.302120 4.143253 3.361687 2.157197 12 H 1.074293 2.131528 2.524478 3.530340 3.243305 13 H 3.332226 2.158939 1.075423 2.733488 3.327375 14 H 2.517163 2.132410 1.074209 2.684691 3.247483 15 H 3.556809 3.333324 2.716368 1.075070 2.113776 16 H 4.176599 3.358552 2.732058 1.074921 2.165730 6 7 8 9 10 6 C 0.000000 7 H 2.666218 0.000000 8 H 3.028736 2.551935 0.000000 9 H 2.139421 3.320390 1.853933 0.000000 10 H 1.075040 3.231087 3.872252 3.073436 0.000000 11 H 1.075061 2.607738 3.403042 2.535399 1.818158 12 H 2.687937 1.821244 3.100775 3.752083 2.701197 13 H 4.190603 4.255765 2.569176 3.392572 4.523428 14 H 3.531310 3.572359 3.101523 3.758655 3.508752 15 H 2.543592 4.472674 3.865442 3.074672 2.256447 16 H 3.352183 5.037599 3.454328 2.561684 3.590941 11 12 13 14 15 11 H 0.000000 12 H 3.204782 0.000000 13 H 5.044607 3.562894 0.000000 14 H 4.445920 2.217209 1.808583 0.000000 15 H 3.597544 3.502369 3.289965 2.697308 0.000000 16 H 4.271783 4.484574 2.773689 3.266129 1.804906 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 1.109256 1.188163 -0.236357 2 6 0 1.196683 0.023037 0.525050 3 6 0 1.149584 -1.157022 -0.233496 4 6 0 -1.125349 -1.206281 -0.200078 5 6 0 -1.146951 -0.013983 0.521372 6 6 0 -1.173452 1.161267 -0.207870 7 1 0 1.265567 2.153165 0.211708 8 1 0 0.984459 0.021116 1.585650 9 1 0 -0.869169 -0.002278 1.561507 10 1 0 -1.415949 1.103270 -1.253596 11 1 0 -1.341595 2.117645 0.253459 12 1 0 1.284808 1.129631 -1.294592 13 1 0 1.426224 -2.099560 0.204257 14 1 0 1.324802 -1.087215 -1.291017 15 1 0 -1.371323 -1.152720 -1.245258 16 1 0 -1.346443 -2.154135 0.256153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687180 3.8195351 2.5053499 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 230.1923162393 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= 6.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.000170 -0.024880 -0.000250 Ang= -2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724723. 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) = -231.548463205 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025594327 0.009360713 0.018469435 2 6 0.002939058 -0.019555456 -0.072673948 3 6 -0.016957583 -0.001098479 0.023286262 4 6 -0.015524910 -0.005947917 0.008347498 5 6 0.068041550 0.007108446 0.014033646 6 6 -0.014507204 0.009452625 0.012103676 7 1 0.004682999 0.001471224 0.003955141 8 1 -0.007562836 -0.004917274 -0.018758845 9 1 0.015907043 0.003920313 0.009963272 10 1 -0.001774115 -0.001574770 -0.000668415 11 1 -0.005608422 0.000243918 -0.003612632 12 1 0.000122097 0.000166892 0.002211921 13 1 0.005785449 0.003330336 0.007164500 14 1 0.000624375 -0.000010557 0.001774831 15 1 -0.001506889 0.000212888 -0.001655748 16 1 -0.009066285 -0.002162902 -0.003940594 ------------------------------------------------------------------- Cartesian Forces: Max 0.072673948 RMS 0.017296465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031232077 RMS 0.012774022 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19603 -0.02390 -0.00600 0.01137 0.01250 Eigenvalues --- 0.01791 0.02151 0.02370 0.02500 0.02536 Eigenvalues --- 0.02844 0.03073 0.03137 0.03288 0.03812 Eigenvalues --- 0.05780 0.05908 0.06104 0.06185 0.06443 Eigenvalues --- 0.07101 0.07407 0.07770 0.12229 0.12928 Eigenvalues --- 0.14257 0.17117 0.30779 0.35939 0.36326 Eigenvalues --- 0.37661 0.38016 0.38164 0.38257 0.38509 Eigenvalues --- 0.38754 0.38898 0.38901 0.38951 0.41192 Eigenvalues --- 0.46270 0.687881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60197 -0.51203 -0.23408 -0.23394 0.20867 R1 D35 D17 A10 D36 1 0.20723 -0.11026 0.10737 -0.10636 -0.10615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06601 0.20723 -0.00474 -0.19603 2 R2 -0.57348 -0.51203 0.00309 -0.02390 3 R3 0.00401 -0.00284 -0.01217 -0.00600 4 R4 0.00326 -0.00359 -0.02078 0.01137 5 R5 -0.06660 -0.23394 0.00188 0.01250 6 R6 0.00017 0.00331 0.00639 0.01791 7 R7 0.56551 0.60197 0.01055 0.02151 8 R8 -0.00431 0.00088 -0.00932 0.02370 9 R9 -0.00366 0.00354 0.00097 0.02500 10 R10 -0.06667 -0.23408 0.00011 0.02536 11 R11 -0.00362 0.00346 -0.00455 0.02844 12 R12 -0.00432 0.00096 -0.01211 0.03073 13 R13 0.06452 0.20867 -0.01055 0.03137 14 R14 -0.00001 0.00260 0.00601 0.03288 15 R15 0.00329 -0.00368 -0.01304 0.03812 16 R16 0.00400 -0.00277 -0.00216 0.05780 17 A1 0.11243 0.10059 0.00001 0.05908 18 A2 -0.02957 -0.02386 0.00241 0.06104 19 A3 -0.02014 -0.03000 -0.00168 0.06185 20 A4 0.03512 -0.02082 -0.00742 0.06443 21 A5 0.01288 0.02839 0.00038 0.07101 22 A6 -0.01822 0.00761 -0.00006 0.07407 23 A7 -0.00389 0.00431 0.00459 0.07770 24 A8 -0.01356 -0.01109 -0.00047 0.12229 25 A9 0.01551 0.00700 0.00009 0.12928 26 A10 -0.10357 -0.10636 -0.00064 0.14257 27 A11 0.03825 0.03457 0.00170 0.17117 28 A12 0.02209 0.03178 -0.00338 0.30779 29 A13 -0.03863 0.01193 0.00341 0.35939 30 A14 -0.02116 -0.01989 0.02221 0.36326 31 A15 0.02341 -0.00665 0.00059 0.37661 32 A16 -0.10430 -0.10446 -0.00011 0.38016 33 A17 -0.02163 -0.02230 -0.00043 0.38164 34 A18 -0.03620 0.01346 -0.00056 0.38257 35 A19 0.02249 0.03176 -0.00258 0.38509 36 A20 0.03610 0.03391 -0.00028 0.38754 37 A21 0.02359 -0.00716 -0.00135 0.38898 38 A22 -0.00292 0.00237 -0.00048 0.38901 39 A23 0.01538 0.00709 0.00031 0.38951 40 A24 -0.01397 -0.01009 0.00231 0.41192 41 A25 0.11012 0.10401 -0.00121 0.46270 42 A26 0.01490 0.02623 0.11133 0.68788 43 A27 0.03348 -0.02261 0.000001000.00000 44 A28 -0.02079 -0.03041 0.000001000.00000 45 A29 -0.02585 -0.02285 0.000001000.00000 46 A30 -0.01873 0.00832 0.000001000.00000 47 D1 0.06233 0.07013 0.000001000.00000 48 D2 0.06507 0.06781 0.000001000.00000 49 D3 0.16835 0.10390 0.000001000.00000 50 D4 0.17109 0.10158 0.000001000.00000 51 D5 -0.01371 -0.01529 0.000001000.00000 52 D6 -0.01097 -0.01761 0.000001000.00000 53 D7 0.00034 0.00148 0.000001000.00000 54 D8 -0.00736 0.00386 0.000001000.00000 55 D9 -0.00294 -0.00517 0.000001000.00000 56 D10 0.00199 0.00806 0.000001000.00000 57 D11 -0.00572 0.01045 0.000001000.00000 58 D12 -0.00130 0.00141 0.000001000.00000 59 D13 0.00768 -0.00165 0.000001000.00000 60 D14 -0.00002 0.00073 0.000001000.00000 61 D15 0.00440 -0.00830 0.000001000.00000 62 D16 0.07442 0.06225 0.000001000.00000 63 D17 0.17678 0.10737 0.000001000.00000 64 D18 -0.00407 -0.01470 0.000001000.00000 65 D19 0.06544 0.06067 0.000001000.00000 66 D20 0.16780 0.10579 0.000001000.00000 67 D21 -0.01306 -0.01628 0.000001000.00000 68 D22 0.00099 -0.00008 0.000001000.00000 69 D23 -0.00449 0.00388 0.000001000.00000 70 D24 -0.00086 -0.00758 0.000001000.00000 71 D25 0.00115 0.00560 0.000001000.00000 72 D26 -0.00432 0.00956 0.000001000.00000 73 D27 -0.00069 -0.00190 0.000001000.00000 74 D28 0.00562 -0.00494 0.000001000.00000 75 D29 0.00014 -0.00099 0.000001000.00000 76 D30 0.00377 -0.01245 0.000001000.00000 77 D31 -0.07268 -0.06428 0.000001000.00000 78 D32 -0.06467 -0.06018 0.000001000.00000 79 D33 0.00418 0.01219 0.000001000.00000 80 D34 0.01218 0.01630 0.000001000.00000 81 D35 -0.17747 -0.11026 0.000001000.00000 82 D36 -0.16947 -0.10615 0.000001000.00000 83 D37 -0.06212 -0.06540 0.000001000.00000 84 D38 0.01275 0.01777 0.000001000.00000 85 D39 -0.16933 -0.10248 0.000001000.00000 86 D40 -0.06481 -0.06640 0.000001000.00000 87 D41 0.01005 0.01677 0.000001000.00000 88 D42 -0.17203 -0.10348 0.000001000.00000 RFO step: Lambda0=1.145723514D-04 Lambda=-4.20926629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.07868948 RMS(Int)= 0.00321943 Iteration 2 RMS(Cart)= 0.00373266 RMS(Int)= 0.00116679 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00116677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 -0.02286 0.00000 -0.02786 -0.02827 2.60714 R2 4.31433 0.03073 0.00000 -0.11217 -0.11165 4.20268 R3 2.03216 -0.00126 0.00000 -0.00068 -0.00068 2.03148 R4 2.03012 -0.00177 0.00000 -0.00075 -0.00075 2.02936 R5 2.65246 -0.01856 0.00000 0.01037 0.00944 2.66190 R6 2.04398 -0.01216 0.00000 -0.00303 -0.00303 2.04094 R7 4.30047 0.02040 0.00000 -0.11238 -0.11292 4.18756 R8 2.03225 -0.00074 0.00000 -0.00213 -0.00213 2.03012 R9 2.02996 -0.00106 0.00000 -0.00003 -0.00003 2.02993 R10 2.63380 -0.01466 0.00000 -0.02380 -0.02295 2.61085 R11 2.03159 -0.00041 0.00000 -0.00263 -0.00263 2.02896 R12 2.03131 -0.00110 0.00000 -0.00084 -0.00084 2.03047 R13 2.61419 -0.01794 0.00000 0.03179 0.03232 2.64651 R14 2.03458 -0.00829 0.00000 0.00646 0.00646 2.04104 R15 2.03153 -0.00111 0.00000 -0.00217 -0.00217 2.02936 R16 2.03157 -0.00169 0.00000 -0.00277 -0.00277 2.02880 A1 1.61684 0.01565 0.00000 -0.02843 -0.02943 1.58741 A2 2.10961 -0.00031 0.00000 -0.00776 -0.00820 2.10141 A3 2.07378 -0.00192 0.00000 0.02726 0.02748 2.10126 A4 1.72208 0.00442 0.00000 0.01627 0.01661 1.73869 A5 1.74674 -0.01990 0.00000 -0.01752 -0.01666 1.73008 A6 2.02147 0.00185 0.00000 -0.00684 -0.00701 2.01446 A7 1.98803 0.03123 0.00000 0.01917 0.01941 2.00744 A8 2.12297 -0.01727 0.00000 -0.07876 -0.07915 2.04382 A9 2.11980 -0.01723 0.00000 0.04152 0.04018 2.15998 A10 1.61462 0.01762 0.00000 0.08391 0.08246 1.69708 A11 2.10392 -0.00099 0.00000 0.03208 0.03346 2.13738 A12 2.06226 -0.00267 0.00000 -0.04166 -0.04108 2.02118 A13 1.80514 0.00097 0.00000 -0.06252 -0.06278 1.74236 A14 1.75069 -0.01954 0.00000 -0.01749 -0.01660 1.73409 A15 1.99954 0.00360 0.00000 0.00601 0.00465 2.00419 A16 1.57537 0.01778 0.00000 0.01403 0.01535 1.59073 A17 1.78581 -0.02000 0.00000 -0.05872 -0.05957 1.72624 A18 1.80383 0.00133 0.00000 -0.02481 -0.02496 1.77888 A19 2.04550 -0.00024 0.00000 0.04691 0.04638 2.09188 A20 2.13111 -0.00423 0.00000 -0.01934 -0.01960 2.11151 A21 1.99271 0.00423 0.00000 0.00707 0.00525 1.99795 A22 2.04226 0.02787 0.00000 -0.02312 -0.02517 2.01709 A23 2.10062 -0.01543 0.00000 -0.06026 -0.05993 2.04068 A24 2.10015 -0.01532 0.00000 0.05676 0.05397 2.15412 A25 1.56823 0.01610 0.00000 0.12651 0.12683 1.69505 A26 1.78650 -0.02025 0.00000 -0.06466 -0.06330 1.72321 A27 1.72263 0.00423 0.00000 -0.03274 -0.03510 1.68753 A28 2.06152 0.00003 0.00000 -0.03055 -0.02921 2.03231 A29 2.13241 -0.00300 0.00000 0.00928 0.00936 2.14177 A30 2.01543 0.00248 0.00000 0.00792 0.00593 2.02136 D1 1.51014 -0.02848 0.00000 -0.05648 -0.05596 1.45418 D2 -1.29380 -0.01556 0.00000 -0.01008 -0.01100 -1.30481 D3 -2.99751 -0.01362 0.00000 -0.05628 -0.05575 -3.05326 D4 0.48173 -0.00070 0.00000 -0.00988 -0.01079 0.47094 D5 -0.28795 -0.01417 0.00000 -0.02465 -0.02355 -0.31150 D6 -3.09189 -0.00125 0.00000 0.02175 0.02141 -3.07048 D7 -0.02364 0.00241 0.00000 -0.03987 -0.04170 -0.06535 D8 -2.09724 0.00076 0.00000 -0.03224 -0.03183 -2.12908 D9 2.11564 0.00265 0.00000 -0.01078 -0.01214 2.10350 D10 -2.14906 -0.00119 0.00000 -0.02845 -0.02946 -2.17851 D11 2.06053 -0.00284 0.00000 -0.02082 -0.01958 2.04095 D12 -0.00977 -0.00094 0.00000 0.00065 0.00010 -0.00966 D13 2.06881 0.00096 0.00000 -0.02117 -0.02216 2.04664 D14 -0.00479 -0.00068 0.00000 -0.01354 -0.01229 -0.01708 D15 -2.07509 0.00121 0.00000 0.00793 0.00740 -2.06769 D16 -1.51129 0.02721 0.00000 0.04715 0.05023 -1.46106 D17 2.90086 0.01517 0.00000 0.06083 0.06175 2.96261 D18 0.28810 0.01422 0.00000 0.06700 0.06752 0.35562 D19 1.29333 0.01428 0.00000 -0.02504 -0.02404 1.26929 D20 -0.57771 0.00224 0.00000 -0.01137 -0.01252 -0.59023 D21 3.09272 0.00129 0.00000 -0.00519 -0.00675 3.08597 D22 0.02831 -0.00268 0.00000 -0.08470 -0.08348 -0.05516 D23 2.08710 -0.00090 0.00000 -0.03995 -0.03963 2.04747 D24 -2.12162 -0.00359 0.00000 -0.06461 -0.06341 -2.18504 D25 2.16182 0.00195 0.00000 -0.03773 -0.03831 2.12351 D26 -2.06257 0.00372 0.00000 0.00701 0.00553 -2.05704 D27 0.01188 0.00103 0.00000 -0.01765 -0.01825 -0.00637 D28 -2.05238 -0.00107 0.00000 -0.05877 -0.05793 -2.11032 D29 0.00640 0.00070 0.00000 -0.01403 -0.01409 -0.00768 D30 2.08086 -0.00198 0.00000 -0.03869 -0.03787 2.04299 D31 1.56063 -0.02740 0.00000 -0.10972 -0.10865 1.45197 D32 -1.28136 -0.01450 0.00000 -0.02324 -0.02599 -1.30735 D33 -0.25485 -0.01417 0.00000 -0.05692 -0.05512 -0.30997 D34 -3.09683 -0.00126 0.00000 0.02955 0.02754 -3.06930 D35 -2.87266 -0.01497 0.00000 -0.13375 -0.13201 -3.00467 D36 0.56854 -0.00206 0.00000 -0.04728 -0.04935 0.51919 D37 -1.55877 0.02834 0.00000 0.10272 0.10377 -1.45501 D38 0.25573 0.01409 0.00000 0.09452 0.09522 0.35095 D39 2.97559 0.01337 0.00000 0.05971 0.06025 3.03584 D40 1.28330 0.01542 0.00000 -0.00489 -0.00659 1.27671 D41 3.09780 0.00117 0.00000 -0.01308 -0.01514 3.08266 D42 -0.46553 0.00045 0.00000 -0.04789 -0.05010 -0.51563 Item Value Threshold Converged? Maximum Force 0.031232 0.000450 NO RMS Force 0.012774 0.000300 NO Maximum Displacement 0.328989 0.001800 NO RMS Displacement 0.078052 0.001200 NO Predicted change in Energy=-1.814819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649353 -2.720093 -0.154257 2 6 0 -1.343172 -1.553752 0.094064 3 6 0 -0.852145 -0.414837 -0.573741 4 6 0 0.735270 0.100664 0.883946 5 6 0 0.346487 -0.932625 1.714599 6 6 0 0.860976 -2.194392 1.391236 7 1 0 -0.997118 -3.655545 0.245292 8 1 0 -1.926644 -1.512115 1.001958 9 1 0 -0.559806 -0.787787 2.283991 10 1 0 1.738833 -2.208739 0.772845 11 1 0 0.711534 -3.058180 2.011030 12 1 0 -0.001155 -2.795599 -1.007126 13 1 0 -1.388526 0.515669 -0.597502 14 1 0 -0.241539 -0.605716 -1.436655 15 1 0 1.591181 -0.018878 0.246831 16 1 0 0.495959 1.120934 1.121177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379637 0.000000 3 C 2.351871 1.408616 0.000000 4 C 3.309338 2.771448 2.215959 0.000000 5 C 2.771166 2.422164 2.634639 1.381601 0.000000 6 C 2.223962 2.636540 3.156380 2.353811 1.400470 7 H 1.075011 2.135452 3.345747 4.185469 3.373193 8 H 2.104166 1.080021 2.200317 3.114605 2.451691 9 H 3.112375 2.448703 2.896754 2.103971 1.080071 10 H 2.612362 3.223120 3.427031 2.520480 2.110449 11 H 2.579687 3.187457 4.014150 3.353979 2.176951 12 H 1.073894 2.134435 2.565158 3.536497 3.316521 13 H 3.348581 2.182389 1.074295 2.622485 3.233208 14 H 2.506282 2.110798 1.074195 2.615018 3.222273 15 H 3.532341 3.315057 2.607674 1.073680 2.130385 16 H 4.206181 3.404601 2.654943 1.074477 2.142801 6 7 8 9 10 6 C 0.000000 7 H 2.626913 0.000000 8 H 2.896181 2.455780 0.000000 9 H 2.189560 3.545642 2.009105 0.000000 10 H 1.073893 3.139584 3.738114 3.096193 0.000000 11 H 1.073596 2.528669 3.220020 2.616391 1.819339 12 H 2.618561 1.816589 3.064516 3.895491 2.557393 13 H 4.044721 4.273467 2.638134 3.269369 4.368137 14 H 3.425843 3.563888 3.099672 3.738670 3.372454 15 H 2.564317 4.463703 3.895519 3.060717 2.256986 16 H 3.346275 5.080473 3.579967 2.471840 3.571105 11 12 13 14 15 11 H 0.000000 12 H 3.112257 0.000000 13 H 4.897661 3.613459 0.000000 14 H 4.336988 2.244520 1.810320 0.000000 15 H 3.622642 3.437750 3.142816 2.556828 0.000000 16 H 4.278237 4.485090 2.621352 3.172968 1.806423 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 1.533397 0.619756 -0.249211 2 6 0 1.124530 -0.447369 0.523751 3 6 0 0.504934 -1.494385 -0.186219 4 6 0 -1.532744 -0.625418 -0.243136 5 6 0 -1.124174 0.452728 0.518109 6 6 0 -0.510568 1.494173 -0.189138 7 1 0 2.087973 1.429004 0.190347 8 1 0 0.968914 -0.261533 1.576221 9 1 0 -0.967004 0.275783 1.571931 10 1 0 -0.702325 1.533144 -1.245053 11 1 0 -0.235148 2.424407 0.270662 12 1 0 1.640973 0.511035 -1.312158 13 1 0 0.286271 -2.445413 0.263050 14 1 0 0.709229 -1.529687 -1.240216 15 1 0 -1.638663 -0.519538 -1.306320 16 1 0 -2.122475 -1.414113 0.186605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6307753 3.8424890 2.5331650 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 230.9868145016 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= 7.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976215 0.001288 0.007811 0.216660 Ang= 25.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724729. 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) = -231.561841735 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 -0.011042366 0.001038275 0.016885047 2 6 0.004264478 -0.002093424 -0.057113226 3 6 -0.018148039 -0.006778956 0.017963938 4 6 -0.016975796 0.003516498 0.002139831 5 6 0.054583843 -0.009999852 0.001414352 6 6 -0.015403267 0.014276124 0.018875638 7 1 0.003771609 0.000817710 0.003135234 8 1 -0.008599729 0.003626030 -0.015890239 9 1 0.015161861 -0.004209626 0.009338616 10 1 -0.000121529 -0.002822268 0.000195514 11 1 -0.003197421 0.001229028 -0.000461095 12 1 -0.001181902 0.001018537 0.000114552 13 1 0.001424184 0.000110108 0.005725525 14 1 0.000678083 0.002430901 -0.000081954 15 1 0.000528719 -0.001289775 0.001055522 16 1 -0.005742728 -0.000869309 -0.003297257 ------------------------------------------------------------------- Cartesian Forces: Max 0.057113226 RMS 0.013982803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024716391 RMS 0.010288469 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.19590 -0.01891 0.00724 0.00913 0.01725 Eigenvalues --- 0.02067 0.02320 0.02481 0.02521 0.02619 Eigenvalues --- 0.02849 0.03025 0.03102 0.03709 0.05483 Eigenvalues --- 0.05756 0.06083 0.06169 0.06268 0.06886 Eigenvalues --- 0.07045 0.07678 0.08602 0.11819 0.12906 Eigenvalues --- 0.14346 0.16689 0.30641 0.35942 0.36250 Eigenvalues --- 0.38013 0.38161 0.38195 0.38326 0.38506 Eigenvalues --- 0.38752 0.38898 0.38949 0.39059 0.41130 Eigenvalues --- 0.46125 0.688101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.60509 -0.51527 -0.23745 -0.23079 0.20997 R1 D17 A10 D35 D20 1 0.20598 0.10928 -0.10846 -0.10777 0.10618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06255 0.20598 -0.00285 -0.19590 2 R2 -0.57373 -0.51527 -0.02618 -0.01891 3 R3 0.00406 -0.00286 0.01893 0.00724 4 R4 0.00333 -0.00359 -0.00132 0.00913 5 R5 -0.06915 -0.23745 0.00443 0.01725 6 R6 0.00007 0.00336 0.00817 0.02067 7 R7 0.56634 0.60509 -0.00518 0.02320 8 R8 -0.00427 0.00088 0.00015 0.02481 9 R9 -0.00357 0.00355 -0.00048 0.02521 10 R10 -0.06406 -0.23079 -0.00472 0.02619 11 R11 -0.00359 0.00350 -0.00039 0.02849 12 R12 -0.00426 0.00095 0.00656 0.03025 13 R13 0.06892 0.20997 -0.00420 0.03102 14 R14 0.00007 0.00246 -0.00754 0.03709 15 R15 0.00333 -0.00362 0.00056 0.05483 16 R16 0.00403 -0.00273 -0.00157 0.05756 17 A1 0.10449 0.09487 0.00210 0.06083 18 A2 -0.02820 -0.02323 -0.00161 0.06169 19 A3 -0.01548 -0.02634 -0.00359 0.06268 20 A4 0.03994 -0.01666 0.00180 0.06886 21 A5 0.01287 0.02630 0.00026 0.07045 22 A6 -0.01764 0.00795 -0.00313 0.07678 23 A7 -0.00380 0.00404 0.00239 0.08602 24 A8 -0.01411 -0.00965 -0.00045 0.11819 25 A9 0.01567 0.00531 0.00378 0.12906 26 A10 -0.10787 -0.10846 0.00372 0.14346 27 A11 0.03917 0.03279 0.00288 0.16689 28 A12 0.02504 0.03506 -0.00194 0.30641 29 A13 -0.03502 0.01365 0.00383 0.35942 30 A14 -0.02151 -0.02179 0.01684 0.36250 31 A15 0.02154 -0.00704 0.00042 0.38013 32 A16 -0.10019 -0.09585 -0.00196 0.38161 33 A17 -0.01818 -0.01971 -0.00595 0.38195 34 A18 -0.04097 0.00751 0.00691 0.38326 35 A19 0.01673 0.02524 -0.00052 0.38506 36 A20 0.03269 0.03127 -0.00069 0.38752 37 A21 0.01958 -0.00863 -0.00094 0.38898 38 A22 -0.00059 0.00312 0.00002 0.38949 39 A23 0.01342 0.00756 0.00668 0.39059 40 A24 -0.01387 -0.01108 0.00038 0.41130 41 A25 0.11486 0.10362 0.00204 0.46125 42 A26 0.01559 0.02759 0.08655 0.68810 43 A27 0.03179 -0.02093 0.000001000.00000 44 A28 -0.02333 -0.03210 0.000001000.00000 45 A29 -0.03187 -0.02409 0.000001000.00000 46 A30 -0.01771 0.00707 0.000001000.00000 47 D1 0.06224 0.06670 0.000001000.00000 48 D2 0.06416 0.06614 0.000001000.00000 49 D3 0.16794 0.10120 0.000001000.00000 50 D4 0.16986 0.10064 0.000001000.00000 51 D5 -0.01353 -0.01752 0.000001000.00000 52 D6 -0.01161 -0.01809 0.000001000.00000 53 D7 -0.00156 0.00191 0.000001000.00000 54 D8 -0.00861 0.00396 0.000001000.00000 55 D9 -0.00106 -0.00429 0.000001000.00000 56 D10 0.00067 0.00793 0.000001000.00000 57 D11 -0.00638 0.00999 0.000001000.00000 58 D12 0.00117 0.00173 0.000001000.00000 59 D13 0.00478 -0.00317 0.000001000.00000 60 D14 -0.00227 -0.00112 0.000001000.00000 61 D15 0.00528 -0.00937 0.000001000.00000 62 D16 0.07240 0.06051 0.000001000.00000 63 D17 0.17847 0.10928 0.000001000.00000 64 D18 -0.00300 -0.01299 0.000001000.00000 65 D19 0.06260 0.05742 0.000001000.00000 66 D20 0.16867 0.10618 0.000001000.00000 67 D21 -0.01280 -0.01609 0.000001000.00000 68 D22 0.00038 0.00036 0.000001000.00000 69 D23 -0.00406 0.00524 0.000001000.00000 70 D24 -0.00083 -0.00807 0.000001000.00000 71 D25 -0.00036 0.00613 0.000001000.00000 72 D26 -0.00481 0.01101 0.000001000.00000 73 D27 -0.00158 -0.00230 0.000001000.00000 74 D28 0.00661 -0.00363 0.000001000.00000 75 D29 0.00216 0.00126 0.000001000.00000 76 D30 0.00539 -0.01206 0.000001000.00000 77 D31 -0.07027 -0.06219 0.000001000.00000 78 D32 -0.06434 -0.05857 0.000001000.00000 79 D33 0.00759 0.01378 0.000001000.00000 80 D34 0.01352 0.01740 0.000001000.00000 81 D35 -0.17550 -0.10777 0.000001000.00000 82 D36 -0.16957 -0.10414 0.000001000.00000 83 D37 -0.06331 -0.06363 0.000001000.00000 84 D38 0.01093 0.01608 0.000001000.00000 85 D39 -0.17225 -0.10267 0.000001000.00000 86 D40 -0.06278 -0.06270 0.000001000.00000 87 D41 0.01146 0.01701 0.000001000.00000 88 D42 -0.17171 -0.10175 0.000001000.00000 RFO step: Lambda0=4.136420400D-05 Lambda=-4.66529407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.07108250 RMS(Int)= 0.00261501 Iteration 2 RMS(Cart)= 0.00304863 RMS(Int)= 0.00103354 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00103353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60714 -0.00741 0.00000 0.02448 0.02373 2.63086 R2 4.20268 0.02331 0.00000 -0.12760 -0.12792 4.07476 R3 2.03148 -0.00077 0.00000 -0.00238 -0.00238 2.02909 R4 2.02936 -0.00088 0.00000 -0.00003 -0.00003 2.02933 R5 2.66190 -0.02070 0.00000 -0.03661 -0.03704 2.62486 R6 2.04094 -0.00857 0.00000 -0.00057 -0.00057 2.04037 R7 4.18756 0.01674 0.00000 -0.13286 -0.13253 4.05503 R8 2.03012 -0.00074 0.00000 -0.00065 -0.00065 2.02947 R9 2.02993 0.00002 0.00000 -0.00001 -0.00001 2.02992 R10 2.61085 -0.00250 0.00000 0.03398 0.03448 2.64532 R11 2.02896 -0.00006 0.00000 -0.00092 -0.00092 2.02804 R12 2.03047 -0.00027 0.00000 -0.00101 -0.00101 2.02946 R13 2.64651 -0.02254 0.00000 -0.01663 -0.01596 2.63055 R14 2.04104 -0.00836 0.00000 0.00452 0.00452 2.04556 R15 2.02936 -0.00017 0.00000 -0.00064 -0.00064 2.02872 R16 2.02880 -0.00081 0.00000 0.00067 0.00067 2.02948 A1 1.58741 0.01583 0.00000 0.08657 0.08573 1.67313 A2 2.10141 0.00178 0.00000 0.02338 0.02368 2.12509 A3 2.10126 -0.00482 0.00000 -0.03750 -0.03704 2.06422 A4 1.73869 0.00007 0.00000 -0.03985 -0.04031 1.69838 A5 1.73008 -0.01387 0.00000 -0.02271 -0.02179 1.70829 A6 2.01446 0.00200 0.00000 0.00366 0.00271 2.01718 A7 2.00744 0.02393 0.00000 0.00852 0.00856 2.01599 A8 2.04382 -0.00832 0.00000 0.03056 0.02889 2.07272 A9 2.15998 -0.01817 0.00000 -0.06427 -0.06486 2.09512 A10 1.69708 0.00804 0.00000 -0.01007 -0.01074 1.68633 A11 2.13738 -0.00488 0.00000 -0.00629 -0.00703 2.13035 A12 2.02118 0.00342 0.00000 0.03352 0.03374 2.05493 A13 1.74236 0.00685 0.00000 -0.01081 -0.01063 1.73173 A14 1.73409 -0.01601 0.00000 -0.02700 -0.02644 1.70765 A15 2.00419 0.00147 0.00000 -0.00277 -0.00342 2.00078 A16 1.59073 0.01668 0.00000 0.11584 0.11661 1.70733 A17 1.72624 -0.01356 0.00000 -0.04708 -0.04620 1.68004 A18 1.77888 -0.00159 0.00000 -0.06852 -0.07084 1.70804 A19 2.09188 -0.00435 0.00000 -0.02659 -0.02607 2.06581 A20 2.11151 0.00013 0.00000 0.01479 0.01705 2.12856 A21 1.99795 0.00312 0.00000 0.00928 0.00660 2.00456 A22 2.01709 0.02276 0.00000 -0.02403 -0.02603 1.99106 A23 2.04068 -0.00776 0.00000 0.04496 0.04253 2.08321 A24 2.15412 -0.01756 0.00000 -0.05400 -0.05360 2.10052 A25 1.69505 0.00660 0.00000 0.01730 0.01864 1.71369 A26 1.72321 -0.01584 0.00000 -0.05353 -0.05401 1.66919 A27 1.68753 0.00923 0.00000 0.03044 0.03060 1.71813 A28 2.03231 0.00409 0.00000 0.03537 0.03516 2.06747 A29 2.14177 -0.00506 0.00000 -0.02630 -0.02655 2.11522 A30 2.02136 0.00049 0.00000 -0.00811 -0.00765 2.01371 D1 1.45418 -0.01917 0.00000 -0.05073 -0.05335 1.40083 D2 -1.30481 -0.00859 0.00000 0.02810 0.02733 -1.27748 D3 -3.05326 -0.00930 0.00000 -0.04184 -0.04262 -3.09589 D4 0.47094 0.00128 0.00000 0.03699 0.03805 0.50899 D5 -0.31150 -0.01186 0.00000 -0.07130 -0.07175 -0.38325 D6 -3.07048 -0.00128 0.00000 0.00753 0.00892 -3.06156 D7 -0.06535 0.00557 0.00000 0.05411 0.05296 -0.01239 D8 -2.12908 0.00329 0.00000 0.02529 0.02466 -2.10442 D9 2.10350 0.00398 0.00000 0.03790 0.03768 2.14118 D10 -2.17851 0.00046 0.00000 0.01707 0.01701 -2.16150 D11 2.04095 -0.00182 0.00000 -0.01175 -0.01129 2.02965 D12 -0.00966 -0.00113 0.00000 0.00086 0.00173 -0.00793 D13 2.04664 0.00218 0.00000 0.03034 0.02947 2.07611 D14 -0.01708 -0.00011 0.00000 0.00152 0.00117 -0.01592 D15 -2.06769 0.00059 0.00000 0.01413 0.01419 -2.05350 D16 -1.46106 0.02410 0.00000 0.07861 0.07789 -1.38317 D17 2.96261 0.01162 0.00000 0.10097 0.10045 3.06306 D18 0.35562 0.01099 0.00000 0.05097 0.04993 0.40555 D19 1.26929 0.01607 0.00000 0.01874 0.01949 1.28878 D20 -0.59023 0.00359 0.00000 0.04110 0.04205 -0.54817 D21 3.08597 0.00296 0.00000 -0.00890 -0.00847 3.07750 D22 -0.05516 0.00447 0.00000 0.02680 0.02730 -0.02786 D23 2.04747 0.00169 0.00000 0.01670 0.01613 2.06360 D24 -2.18504 0.00021 0.00000 -0.00812 -0.00596 -2.19100 D25 2.12351 0.00363 0.00000 0.01419 0.01407 2.13757 D26 -2.05704 0.00085 0.00000 0.00409 0.00289 -2.05415 D27 -0.00637 -0.00063 0.00000 -0.02073 -0.01920 -0.02557 D28 -2.11032 0.00256 0.00000 0.00072 0.00076 -2.10956 D29 -0.00768 -0.00021 0.00000 -0.00938 -0.01042 -0.01810 D30 2.04299 -0.00169 0.00000 -0.03420 -0.03251 2.01048 D31 1.45197 -0.01857 0.00000 -0.08362 -0.08461 1.36736 D32 -1.30735 -0.00805 0.00000 0.01346 0.01439 -1.29296 D33 -0.30997 -0.01208 0.00000 -0.09367 -0.09404 -0.40401 D34 -3.06930 -0.00155 0.00000 0.00342 0.00496 -3.06433 D35 -3.00467 -0.00999 0.00000 -0.08934 -0.08926 -3.09392 D36 0.51919 0.00054 0.00000 0.00774 0.00975 0.52894 D37 -1.45501 0.02472 0.00000 0.11100 0.10979 -1.34522 D38 0.35095 0.01119 0.00000 0.06789 0.06668 0.41762 D39 3.03584 0.01031 0.00000 0.06918 0.06779 3.10364 D40 1.27671 0.01666 0.00000 0.03148 0.03317 1.30988 D41 3.08266 0.00314 0.00000 -0.01163 -0.00994 3.07272 D42 -0.51563 0.00226 0.00000 -0.01034 -0.00882 -0.52445 Item Value Threshold Converged? Maximum Force 0.024716 0.000450 NO RMS Force 0.010288 0.000300 NO Maximum Displacement 0.216269 0.001800 NO RMS Displacement 0.070670 0.001200 NO Predicted change in Energy=-1.903590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616733 -2.686423 -0.104568 2 6 0 -1.353055 -1.515180 0.051057 3 6 0 -0.841621 -0.396846 -0.594797 4 6 0 0.668772 0.059550 0.859507 5 6 0 0.377208 -0.966897 1.765577 6 6 0 0.866466 -2.214088 1.387582 7 1 0 -0.942297 -3.618851 0.316771 8 1 0 -1.961414 -1.397671 0.935297 9 1 0 -0.505753 -0.891174 2.387166 10 1 0 1.705228 -2.253271 0.718658 11 1 0 0.738085 -3.075654 2.015751 12 1 0 0.042939 -2.764183 -0.948367 13 1 0 -1.360926 0.543154 -0.604372 14 1 0 -0.192077 -0.558147 -1.435008 15 1 0 1.506839 -0.064720 0.200761 16 1 0 0.389123 1.079410 1.046676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392192 0.000000 3 C 2.352247 1.389015 0.000000 4 C 3.181561 2.687219 2.145830 0.000000 5 C 2.728027 2.496798 2.716960 1.399845 0.000000 6 C 2.156268 2.683476 3.185869 2.342515 1.392027 7 H 1.073750 2.159805 3.349987 4.052251 3.297422 8 H 2.133159 1.079717 2.144009 3.007842 2.518747 9 H 3.073105 2.562168 3.041261 2.148750 1.082463 10 H 2.501365 3.216141 3.414370 2.538350 2.124720 11 H 2.546131 3.266185 4.060351 3.342336 2.153991 12 H 1.073877 2.123124 2.551812 3.410797 3.272226 13 H 3.351685 2.160182 1.073950 2.548821 3.304243 14 H 2.545578 2.114751 1.074188 2.527332 3.276417 15 H 3.387641 3.210177 2.501696 1.073194 2.130408 16 H 4.064309 3.279990 2.527547 1.073942 2.168948 6 7 8 9 10 6 C 0.000000 7 H 2.528165 0.000000 8 H 2.977919 2.520876 0.000000 9 H 2.152267 3.452148 2.117407 0.000000 10 H 1.073554 3.005946 3.771372 3.086692 0.000000 11 H 1.073952 2.450567 3.357127 2.541070 1.814974 12 H 2.537215 1.817064 3.071315 3.864583 2.408984 13 H 4.065900 4.283228 2.549110 3.426064 4.355652 14 H 3.439429 3.605478 3.074687 3.849456 3.333390 15 H 2.537402 4.317820 3.787490 3.084464 2.257727 16 H 3.345326 4.937520 3.416630 2.545764 3.598124 11 12 13 14 15 11 H 0.000000 12 H 3.060431 0.000000 13 H 4.936260 3.609383 0.000000 14 H 4.371588 2.271265 1.808046 0.000000 15 H 3.598736 3.278810 3.040037 2.409465 0.000000 16 H 4.280822 4.344335 2.464995 3.029544 1.809391 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 1.064630 1.192490 -0.218284 2 6 0 1.229791 0.025180 0.522195 3 6 0 1.099799 -1.159342 -0.191509 4 6 0 -1.045418 -1.188644 -0.233585 5 6 0 -1.266507 -0.023225 0.509708 6 6 0 -1.091277 1.153335 -0.213301 7 1 0 1.184656 2.163755 0.223503 8 1 0 1.012649 0.045716 1.579653 9 1 0 -1.103135 -0.037182 1.579681 10 1 0 -1.198593 1.118491 -1.280909 11 1 0 -1.265361 2.113266 0.235698 12 1 0 1.210240 1.145460 -1.281204 13 1 0 1.276206 -2.118350 0.258548 14 1 0 1.266722 -1.124916 -1.252090 15 1 0 -1.142204 -1.138440 -1.301226 16 1 0 -1.187279 -2.166567 0.187001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867022 3.9622099 2.5668137 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 231.8982286409 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= 7.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976194 0.000906 0.005768 -0.216819 Ang= 25.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724799. 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) = -231.575310313 A.U. after 14 cycles NFock= 14 Conv=0.98D-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 -0.014533815 0.006408212 0.014380199 2 6 0.009226459 -0.014947278 -0.038748215 3 6 -0.009197741 0.002634548 0.012262304 4 6 -0.017585511 -0.000230840 0.013661036 5 6 0.041178713 0.004046656 -0.017382998 6 6 -0.013746468 0.003319489 0.016160476 7 1 -0.000460346 0.001182851 0.001078621 8 1 -0.007972827 -0.002393597 -0.013665584 9 1 0.015487777 0.001739759 0.005996669 10 1 0.001303136 -0.000026105 0.002066713 11 1 -0.001706974 -0.000137891 -0.000824404 12 1 -0.001251397 -0.001404183 -0.000711975 13 1 -0.000051131 -0.000313315 0.003563669 14 1 -0.000939001 0.000481079 -0.000958147 15 1 0.001903958 0.000593092 0.001831352 16 1 -0.001654831 -0.000952478 0.001290284 ------------------------------------------------------------------- Cartesian Forces: Max 0.041178713 RMS 0.011237069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022567225 RMS 0.008067475 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19583 0.00392 0.00908 0.01197 0.01698 Eigenvalues --- 0.02119 0.02314 0.02471 0.02508 0.02771 Eigenvalues --- 0.02874 0.03056 0.03652 0.04470 0.05554 Eigenvalues --- 0.05730 0.06066 0.06210 0.06641 0.06891 Eigenvalues --- 0.06975 0.07861 0.09614 0.11348 0.13702 Eigenvalues --- 0.14243 0.16421 0.30474 0.35949 0.36183 Eigenvalues --- 0.38012 0.38162 0.38244 0.38496 0.38642 Eigenvalues --- 0.38765 0.38900 0.38947 0.39842 0.41206 Eigenvalues --- 0.46043 0.691501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60582 -0.52125 -0.23525 -0.23251 0.20860 R13 D35 D17 D20 D36 1 0.20747 -0.11045 0.10847 0.10569 -0.10307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06547 0.20860 -0.00083 -0.19583 2 R2 -0.57339 -0.52125 0.00545 0.00392 3 R3 0.00410 -0.00290 -0.00331 0.00908 4 R4 0.00339 -0.00355 -0.01472 0.01197 5 R5 -0.06592 -0.23525 0.00217 0.01698 6 R6 0.00003 0.00333 -0.00587 0.02119 7 R7 0.56858 0.60582 0.00383 0.02314 8 R8 -0.00421 0.00087 -0.00023 0.02471 9 R9 -0.00351 0.00356 -0.00006 0.02508 10 R10 -0.06676 -0.23251 0.00160 0.02771 11 R11 -0.00352 0.00345 0.00080 0.02874 12 R12 -0.00421 0.00095 0.00022 0.03056 13 R13 0.06639 0.20747 -0.00554 0.03652 14 R14 0.00006 0.00257 -0.01121 0.04470 15 R15 0.00339 -0.00364 -0.00067 0.05554 16 R16 0.00410 -0.00270 0.00113 0.05730 17 A1 0.10699 0.09654 0.00142 0.06066 18 A2 -0.03067 -0.02258 -0.00052 0.06210 19 A3 -0.01934 -0.03005 -0.00454 0.06641 20 A4 0.03712 -0.01733 -0.00028 0.06891 21 A5 0.01568 0.02817 0.00014 0.06975 22 A6 -0.01720 0.00743 -0.00246 0.07861 23 A7 -0.00015 0.00570 -0.00139 0.09614 24 A8 -0.01455 -0.00902 -0.00038 0.11348 25 A9 0.01366 0.00317 0.00156 0.13702 26 A10 -0.10416 -0.10123 0.00215 0.14243 27 A11 0.03530 0.02995 0.00514 0.16421 28 A12 0.02141 0.03160 -0.00165 0.30474 29 A13 -0.03776 0.00868 0.00467 0.35949 30 A14 -0.01898 -0.02015 0.01264 0.36183 31 A15 0.01920 -0.00808 0.00004 0.38012 32 A16 -0.10497 -0.09477 0.00000 0.38162 33 A17 -0.01730 -0.02163 0.00029 0.38244 34 A18 -0.03822 0.00579 -0.00087 0.38496 35 A19 0.01878 0.02690 0.00104 0.38642 36 A20 0.03499 0.03096 0.00082 0.38765 37 A21 0.01703 -0.00904 -0.00002 0.38900 38 A22 -0.00220 0.00047 0.00035 0.38947 39 A23 0.01397 0.00807 -0.00312 0.39842 40 A24 -0.01302 -0.01060 -0.00316 0.41206 41 A25 0.10845 0.09691 0.00357 0.46043 42 A26 0.01476 0.02470 0.07050 0.69150 43 A27 0.03775 -0.01434 0.000001000.00000 44 A28 -0.01910 -0.02795 0.000001000.00000 45 A29 -0.03543 -0.02600 0.000001000.00000 46 A30 -0.01732 0.00605 0.000001000.00000 47 D1 0.06442 0.06411 0.000001000.00000 48 D2 0.06283 0.06345 0.000001000.00000 49 D3 0.17180 0.10121 0.000001000.00000 50 D4 0.17021 0.10056 0.000001000.00000 51 D5 -0.01069 -0.01709 0.000001000.00000 52 D6 -0.01228 -0.01774 0.000001000.00000 53 D7 -0.00155 0.00145 0.000001000.00000 54 D8 -0.00648 0.00568 0.000001000.00000 55 D9 0.00114 -0.00321 0.000001000.00000 56 D10 -0.00121 0.00701 0.000001000.00000 57 D11 -0.00614 0.01124 0.000001000.00000 58 D12 0.00147 0.00234 0.000001000.00000 59 D13 0.00494 -0.00289 0.000001000.00000 60 D14 0.00001 0.00134 0.000001000.00000 61 D15 0.00763 -0.00755 0.000001000.00000 62 D16 0.06921 0.05882 0.000001000.00000 63 D17 0.17574 0.10847 0.000001000.00000 64 D18 -0.00643 -0.01413 0.000001000.00000 65 D19 0.06277 0.05604 0.000001000.00000 66 D20 0.16930 0.10569 0.000001000.00000 67 D21 -0.01287 -0.01691 0.000001000.00000 68 D22 0.00074 0.00126 0.000001000.00000 69 D23 -0.00529 0.00473 0.000001000.00000 70 D24 0.00134 -0.00795 0.000001000.00000 71 D25 -0.00045 0.00690 0.000001000.00000 72 D26 -0.00648 0.01037 0.000001000.00000 73 D27 0.00015 -0.00231 0.000001000.00000 74 D28 0.00587 -0.00451 0.000001000.00000 75 D29 -0.00016 -0.00104 0.000001000.00000 76 D30 0.00647 -0.01373 0.000001000.00000 77 D31 -0.06857 -0.06246 0.000001000.00000 78 D32 -0.06206 -0.05508 0.000001000.00000 79 D33 0.00762 0.01084 0.000001000.00000 80 D34 0.01413 0.01822 0.000001000.00000 81 D35 -0.17582 -0.11045 0.000001000.00000 82 D36 -0.16931 -0.10307 0.000001000.00000 83 D37 -0.06405 -0.05883 0.000001000.00000 84 D38 0.01124 0.01912 0.000001000.00000 85 D39 -0.17089 -0.09790 0.000001000.00000 86 D40 -0.06246 -0.06062 0.000001000.00000 87 D41 0.01284 0.01733 0.000001000.00000 88 D42 -0.16929 -0.09969 0.000001000.00000 RFO step: Lambda0=3.482485591D-06 Lambda=-2.02625671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.06055744 RMS(Int)= 0.00272120 Iteration 2 RMS(Cart)= 0.00352349 RMS(Int)= 0.00120097 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00120094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 -0.01304 0.00000 -0.00130 -0.00056 2.63030 R2 4.07476 0.01898 0.00000 -0.14825 -0.14803 3.92673 R3 2.02909 -0.00046 0.00000 -0.00027 -0.00027 2.02882 R4 2.02933 -0.00011 0.00000 0.00074 0.00074 2.03007 R5 2.62486 -0.00597 0.00000 0.01287 0.01362 2.63848 R6 2.04037 -0.00696 0.00000 0.00800 0.00800 2.04837 R7 4.05503 0.01595 0.00000 -0.14844 -0.14865 3.90638 R8 2.02947 -0.00028 0.00000 0.00010 0.00010 2.02957 R9 2.02992 0.00011 0.00000 0.00001 0.00001 2.02993 R10 2.64532 -0.01333 0.00000 -0.03157 -0.03241 2.61291 R11 2.02804 0.00029 0.00000 0.00460 0.00460 2.03264 R12 2.02946 -0.00025 0.00000 -0.00041 -0.00041 2.02905 R13 2.63055 -0.01028 0.00000 -0.01205 -0.01274 2.61781 R14 2.04556 -0.00907 0.00000 -0.00332 -0.00332 2.04224 R15 2.02872 -0.00027 0.00000 0.00345 0.00345 2.03218 R16 2.02948 -0.00017 0.00000 -0.00072 -0.00072 2.02875 A1 1.67313 0.00824 0.00000 0.10110 0.10010 1.77323 A2 2.12509 -0.00225 0.00000 -0.01329 -0.01525 2.10983 A3 2.06422 0.00015 0.00000 -0.00454 -0.00417 2.06006 A4 1.69838 0.00576 0.00000 0.01784 0.01770 1.71608 A5 1.70829 -0.01127 0.00000 -0.06346 -0.06271 1.64558 A6 2.01718 0.00071 0.00000 -0.00716 -0.00758 2.00959 A7 2.01599 0.02088 0.00000 -0.00326 -0.00812 2.00787 A8 2.07272 -0.01002 0.00000 -0.00803 -0.00845 2.06427 A9 2.09512 -0.01233 0.00000 -0.03056 -0.03020 2.06492 A10 1.68633 0.00787 0.00000 0.10205 0.10119 1.78752 A11 2.13035 -0.00293 0.00000 -0.02150 -0.02028 2.11008 A12 2.05493 0.00048 0.00000 0.00835 0.00885 2.06378 A13 1.73173 0.00435 0.00000 -0.03229 -0.03161 1.70012 A14 1.70765 -0.01067 0.00000 -0.05725 -0.05772 1.64994 A15 2.00078 0.00140 0.00000 0.00494 0.00326 2.00404 A16 1.70733 0.00767 0.00000 0.01673 0.01355 1.72088 A17 1.68004 -0.00978 0.00000 0.02776 0.02828 1.70832 A18 1.70804 0.00540 0.00000 -0.00633 -0.00426 1.70378 A19 2.06581 -0.00091 0.00000 -0.01310 -0.01234 2.05347 A20 2.12856 -0.00205 0.00000 -0.00981 -0.01048 2.11808 A21 2.00456 0.00125 0.00000 0.00670 0.00620 2.01075 A22 1.99106 0.02257 0.00000 0.07187 0.07386 2.06492 A23 2.08321 -0.01107 0.00000 -0.03607 -0.03703 2.04618 A24 2.10052 -0.01273 0.00000 -0.05021 -0.05129 2.04924 A25 1.71369 0.00624 0.00000 0.01634 0.01358 1.72727 A26 1.66919 -0.00913 0.00000 0.02932 0.02989 1.69908 A27 1.71813 0.00479 0.00000 0.00575 0.00741 1.72554 A28 2.06747 -0.00070 0.00000 -0.01435 -0.01367 2.05380 A29 2.11522 -0.00090 0.00000 -0.00342 -0.00438 2.11084 A30 2.01371 0.00054 0.00000 -0.00467 -0.00541 2.00829 D1 1.40083 -0.01812 0.00000 -0.15293 -0.15255 1.24828 D2 -1.27748 -0.01181 0.00000 -0.05359 -0.05287 -1.33035 D3 -3.09589 -0.00634 0.00000 -0.06837 -0.06879 3.11851 D4 0.50899 -0.00003 0.00000 0.03097 0.03088 0.53987 D5 -0.38325 -0.00983 0.00000 -0.13639 -0.13622 -0.51947 D6 -3.06156 -0.00352 0.00000 -0.03705 -0.03655 -3.09811 D7 -0.01239 -0.00097 0.00000 -0.02789 -0.02439 -0.03678 D8 -2.10442 0.00055 0.00000 -0.02286 -0.02034 -2.12476 D9 2.14118 0.00108 0.00000 -0.02546 -0.02309 2.11810 D10 -2.16150 -0.00166 0.00000 -0.04016 -0.04000 -2.20151 D11 2.02965 -0.00014 0.00000 -0.03513 -0.03595 1.99370 D12 -0.00793 0.00039 0.00000 -0.03773 -0.03869 -0.04663 D13 2.07611 -0.00125 0.00000 -0.02305 -0.02254 2.05357 D14 -0.01592 0.00028 0.00000 -0.01802 -0.01849 -0.03441 D15 -2.05350 0.00081 0.00000 -0.02062 -0.02123 -2.07474 D16 -1.38317 0.01667 0.00000 0.14836 0.14784 -1.23533 D17 3.06306 0.00689 0.00000 0.12439 0.12430 -3.09583 D18 0.40555 0.00891 0.00000 0.14185 0.14167 0.54722 D19 1.28878 0.01109 0.00000 0.05417 0.05430 1.34308 D20 -0.54817 0.00131 0.00000 0.03020 0.03076 -0.51741 D21 3.07750 0.00333 0.00000 0.04766 0.04813 3.12563 D22 -0.02786 0.00107 0.00000 0.02714 0.02474 -0.00312 D23 2.06360 -0.00046 0.00000 0.02322 0.02172 2.08532 D24 -2.19100 -0.00018 0.00000 0.03467 0.03328 -2.15772 D25 2.13757 0.00125 0.00000 0.02464 0.02314 2.16071 D26 -2.05415 -0.00028 0.00000 0.02072 0.02012 -2.03404 D27 -0.02557 0.00001 0.00000 0.03217 0.03167 0.00611 D28 -2.10956 0.00106 0.00000 0.00781 0.00792 -2.10164 D29 -0.01810 -0.00047 0.00000 0.00390 0.00490 -0.01321 D30 2.01048 -0.00019 0.00000 0.01534 0.01645 2.02694 D31 1.36736 -0.01692 0.00000 -0.06030 -0.06187 1.30549 D32 -1.29296 -0.01121 0.00000 -0.01783 -0.01842 -1.31138 D33 -0.40401 -0.00975 0.00000 -0.09901 -0.09930 -0.50331 D34 -3.06433 -0.00404 0.00000 -0.05654 -0.05585 -3.12019 D35 -3.09392 -0.00575 0.00000 -0.05960 -0.06113 3.12813 D36 0.52894 -0.00004 0.00000 -0.01713 -0.01768 0.51126 D37 -1.34522 0.01601 0.00000 0.05572 0.05697 -1.28825 D38 0.41762 0.00882 0.00000 0.09574 0.09595 0.51357 D39 3.10364 0.00634 0.00000 0.03895 0.04035 -3.13920 D40 1.30988 0.01088 0.00000 0.01752 0.01782 1.32770 D41 3.07272 0.00368 0.00000 0.05754 0.05681 3.12953 D42 -0.52445 0.00121 0.00000 0.00075 0.00121 -0.52324 Item Value Threshold Converged? Maximum Force 0.022567 0.000450 NO RMS Force 0.008067 0.000300 NO Maximum Displacement 0.216132 0.001800 NO RMS Displacement 0.060691 0.001200 NO Predicted change in Energy=-1.252770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604935 -2.679235 -0.053914 2 6 0 -1.399690 -1.537780 -0.000813 3 6 0 -0.824478 -0.390974 -0.551636 4 6 0 0.652082 0.068488 0.820167 5 6 0 0.435287 -0.966045 1.711557 6 6 0 0.855249 -2.237634 1.356995 7 1 0 -0.946526 -3.608407 0.361521 8 1 0 -2.075786 -1.421454 0.838421 9 1 0 -0.427129 -0.889158 2.358280 10 1 0 1.706129 -2.318764 0.704410 11 1 0 0.706272 -3.071943 2.016000 12 1 0 0.092866 -2.771276 -0.865488 13 1 0 -1.338155 0.551795 -0.523214 14 1 0 -0.143057 -0.508652 -1.373648 15 1 0 1.497085 -0.010696 0.159355 16 1 0 0.335569 1.070741 1.039698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391897 0.000000 3 C 2.352034 1.396223 0.000000 4 C 3.145487 2.732009 2.067166 0.000000 5 C 2.670948 2.574147 2.653254 1.382692 0.000000 6 C 2.077934 2.723636 3.142373 2.376481 1.385287 7 H 1.073607 2.150382 3.346734 4.035525 3.273237 8 H 2.131121 1.083951 2.135397 3.108300 2.697268 9 H 3.009097 2.632851 2.978872 2.108927 1.080705 10 H 2.458863 3.279236 3.420234 2.612162 2.111689 11 H 2.481536 3.294885 4.015413 3.360842 2.144976 12 H 1.074267 2.120589 2.570187 3.349390 3.165007 13 H 3.346253 2.154765 1.074004 2.449347 3.231584 14 H 2.581949 2.126713 1.074192 2.403780 3.172094 15 H 3.403685 3.278559 2.457596 1.075627 2.109369 16 H 4.017817 3.301238 2.452481 1.073725 2.147053 6 7 8 9 10 6 C 0.000000 7 H 2.473132 0.000000 8 H 3.086428 2.507074 0.000000 9 H 2.113162 3.413376 2.304643 0.000000 10 H 1.075382 2.969399 3.889217 3.054480 0.000000 11 H 1.073571 2.399340 3.442477 2.483204 1.813081 12 H 2.409446 1.812919 3.070566 3.769011 2.296076 13 H 4.015859 4.271230 2.508358 3.348032 4.360600 14 H 3.382662 3.642095 3.076020 3.762016 3.318783 15 H 2.608744 4.353807 3.900869 3.051158 2.380748 16 H 3.363940 4.898788 3.473642 2.482251 3.671457 11 12 13 14 15 11 H 0.000000 12 H 2.961358 0.000000 13 H 4.874296 3.634250 0.000000 14 H 4.333767 2.330955 1.809985 0.000000 15 H 3.666572 3.262352 2.969997 2.299593 0.000000 16 H 4.272285 4.295315 2.348053 2.923663 1.814835 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 1.115780 1.093824 -0.226692 2 6 0 1.314329 -0.093733 0.471636 3 6 0 0.927665 -1.250599 -0.207768 4 6 0 -1.134271 -1.104015 -0.197362 5 6 0 -1.253203 0.089768 0.490076 6 6 0 -0.954487 1.265582 -0.178692 7 1 0 1.360614 2.040872 0.215787 8 1 0 1.220918 -0.076203 1.551413 9 1 0 -1.079334 0.065918 1.556437 10 1 0 -1.115177 1.290218 -1.241715 11 1 0 -1.030278 2.215927 0.314922 12 1 0 1.168983 1.063782 -1.299221 13 1 0 1.000329 -2.214912 0.259464 14 1 0 1.006627 -1.261424 -1.278999 15 1 0 -1.286072 -1.084302 -1.262041 16 1 0 -1.341492 -2.044837 0.276766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841009 4.0689173 2.5776373 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 232.9361475353 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= 7.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998756 -0.000657 -0.015977 0.047234 Ang= -5.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724857. 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) = -231.586830577 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012927600 -0.000826454 0.005721959 2 6 0.016417351 -0.000486825 -0.018513895 3 6 -0.013251634 0.000831016 0.006112621 4 6 -0.004071129 0.001196285 0.005336369 5 6 0.017395110 -0.001116165 0.000293490 6 6 -0.002884076 0.003894801 0.008437059 7 1 -0.000781369 -0.000038445 -0.000145760 8 1 -0.004893290 -0.003332839 -0.013490666 9 1 0.011248459 0.002298270 0.006822513 10 1 0.000572781 -0.001370480 0.001020082 11 1 -0.000821636 0.000788262 0.000680413 12 1 -0.002468244 -0.001776308 -0.001925192 13 1 -0.002015737 -0.001124862 -0.001028384 14 1 -0.002493693 -0.000330544 -0.002103983 15 1 0.000303989 0.002112076 0.000557914 16 1 0.000670717 -0.000717790 0.002225462 ------------------------------------------------------------------- Cartesian Forces: Max 0.018513895 RMS 0.006314230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017579009 RMS 0.005284598 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.19567 0.00436 0.00914 0.01251 0.02002 Eigenvalues --- 0.02030 0.02279 0.02485 0.02627 0.02795 Eigenvalues --- 0.02885 0.03057 0.04025 0.04880 0.05540 Eigenvalues --- 0.05694 0.06059 0.06222 0.06797 0.06861 Eigenvalues --- 0.06893 0.07950 0.09500 0.11097 0.13457 Eigenvalues --- 0.14100 0.16230 0.30279 0.35892 0.36021 Eigenvalues --- 0.38010 0.38161 0.38240 0.38487 0.38640 Eigenvalues --- 0.38768 0.38900 0.38946 0.39828 0.41236 Eigenvalues --- 0.45841 0.673071000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60754 -0.52974 -0.23521 -0.23164 0.20842 R13 D35 D17 D20 D36 1 0.20707 -0.10896 0.10865 0.10393 -0.10115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.20842 0.00142 -0.19567 2 R2 -0.57420 -0.52974 0.00673 0.00436 3 R3 0.00415 -0.00288 -0.00108 0.00914 4 R4 0.00345 -0.00350 -0.00781 0.01251 5 R5 -0.06643 -0.23521 0.00336 0.02002 6 R6 0.00000 0.00337 0.00376 0.02030 7 R7 0.57399 0.60754 0.00074 0.02279 8 R8 -0.00416 0.00089 -0.00001 0.02485 9 R9 -0.00345 0.00355 -0.00102 0.02627 10 R10 -0.06486 -0.23164 0.00111 0.02795 11 R11 -0.00345 0.00351 0.00079 0.02885 12 R12 -0.00416 0.00093 0.00015 0.03057 13 R13 0.06523 0.20707 -0.00143 0.04025 14 R14 0.00000 0.00258 -0.00495 0.04880 15 R15 0.00345 -0.00355 -0.00040 0.05540 16 R16 0.00415 -0.00270 0.00042 0.05694 17 A1 0.10710 0.09661 0.00060 0.06059 18 A2 -0.04062 -0.02709 0.00021 0.06222 19 A3 -0.02032 -0.03119 0.00073 0.06797 20 A4 0.04120 -0.01153 0.00067 0.06861 21 A5 0.01401 0.02511 0.00008 0.06893 22 A6 -0.01801 0.00492 -0.00039 0.07950 23 A7 0.00076 0.00504 -0.00046 0.09500 24 A8 -0.01168 -0.00706 0.00014 0.11097 25 A9 0.01087 0.00061 -0.00183 0.13457 26 A10 -0.10760 -0.09767 -0.00168 0.14100 27 A11 0.03983 0.03100 -0.00442 0.16230 28 A12 0.02192 0.03207 -0.00067 0.30279 29 A13 -0.04076 0.00266 0.00665 0.35892 30 A14 -0.01367 -0.01840 0.00711 0.36021 31 A15 0.01782 -0.00769 -0.00005 0.38010 32 A16 -0.10560 -0.09059 -0.00003 0.38161 33 A17 -0.01534 -0.02020 -0.00017 0.38240 34 A18 -0.04089 0.00065 -0.00046 0.38487 35 A19 0.02284 0.02938 -0.00036 0.38640 36 A20 0.03551 0.03071 -0.00106 0.38768 37 A21 0.01929 -0.00737 -0.00028 0.38900 38 A22 -0.00087 0.00174 -0.00037 0.38946 39 A23 0.01279 0.00620 -0.00129 0.39828 40 A24 -0.01197 -0.01034 0.00381 0.41236 41 A25 0.10621 0.09404 0.00909 0.45841 42 A26 0.01559 0.02464 0.04549 0.67307 43 A27 0.04085 -0.00964 0.000001000.00000 44 A28 -0.02373 -0.03135 0.000001000.00000 45 A29 -0.03751 -0.02730 0.000001000.00000 46 A30 -0.02010 0.00420 0.000001000.00000 47 D1 0.06211 0.05459 0.000001000.00000 48 D2 0.05849 0.05670 0.000001000.00000 49 D3 0.17047 0.09617 0.000001000.00000 50 D4 0.16685 0.09828 0.000001000.00000 51 D5 -0.01049 -0.02151 0.000001000.00000 52 D6 -0.01411 -0.01940 0.000001000.00000 53 D7 -0.00009 0.00193 0.000001000.00000 54 D8 -0.00468 0.00586 0.000001000.00000 55 D9 0.00327 -0.00226 0.000001000.00000 56 D10 -0.00472 0.00442 0.000001000.00000 57 D11 -0.00931 0.00835 0.000001000.00000 58 D12 -0.00136 0.00023 0.000001000.00000 59 D13 0.00448 -0.00384 0.000001000.00000 60 D14 -0.00010 0.00009 0.000001000.00000 61 D15 0.00784 -0.00803 0.000001000.00000 62 D16 0.06272 0.05719 0.000001000.00000 63 D17 0.17105 0.10865 0.000001000.00000 64 D18 -0.01022 -0.01198 0.000001000.00000 65 D19 0.05868 0.05248 0.000001000.00000 66 D20 0.16701 0.10393 0.000001000.00000 67 D21 -0.01426 -0.01670 0.000001000.00000 68 D22 0.00135 0.00223 0.000001000.00000 69 D23 -0.00468 0.00547 0.000001000.00000 70 D24 0.00276 -0.00644 0.000001000.00000 71 D25 -0.00333 0.00648 0.000001000.00000 72 D26 -0.00935 0.00973 0.000001000.00000 73 D27 -0.00191 -0.00219 0.000001000.00000 74 D28 0.00619 -0.00432 0.000001000.00000 75 D29 0.00017 -0.00107 0.000001000.00000 76 D30 0.00761 -0.01299 0.000001000.00000 77 D31 -0.06280 -0.05884 0.000001000.00000 78 D32 -0.05912 -0.05103 0.000001000.00000 79 D33 0.00941 0.00854 0.000001000.00000 80 D34 0.01309 0.01635 0.000001000.00000 81 D35 -0.17181 -0.10896 0.000001000.00000 82 D36 -0.16813 -0.10115 0.000001000.00000 83 D37 -0.06336 -0.05244 0.000001000.00000 84 D38 0.00918 0.02146 0.000001000.00000 85 D39 -0.17139 -0.09448 0.000001000.00000 86 D40 -0.05963 -0.05530 0.000001000.00000 87 D41 0.01291 0.01860 0.000001000.00000 88 D42 -0.16766 -0.09734 0.000001000.00000 RFO step: Lambda0=1.034682156D-05 Lambda=-1.07378338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.05503475 RMS(Int)= 0.00344998 Iteration 2 RMS(Cart)= 0.00390628 RMS(Int)= 0.00171681 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00171675 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63030 -0.00487 0.00000 -0.00295 -0.00428 2.62602 R2 3.92673 0.01688 0.00000 -0.12885 -0.12859 3.79813 R3 2.02882 0.00023 0.00000 0.00154 0.00154 2.03037 R4 2.03007 0.00000 0.00000 0.00490 0.00490 2.03497 R5 2.63848 -0.00658 0.00000 -0.00268 -0.00434 2.63414 R6 2.04837 -0.00775 0.00000 -0.00622 -0.00622 2.04215 R7 3.90638 0.01758 0.00000 -0.12460 -0.12485 3.78152 R8 2.02957 -0.00005 0.00000 0.00164 0.00164 2.03122 R9 2.02993 0.00006 0.00000 0.00518 0.00518 2.03511 R10 2.61291 0.00022 0.00000 0.03115 0.03267 2.64558 R11 2.03264 -0.00026 0.00000 -0.00155 -0.00155 2.03109 R12 2.02905 -0.00041 0.00000 0.00172 0.00172 2.03077 R13 2.61781 -0.00295 0.00000 0.01706 0.01853 2.63634 R14 2.04224 -0.00473 0.00000 0.00706 0.00706 2.04930 R15 2.03218 -0.00006 0.00000 -0.00135 -0.00135 2.03083 R16 2.02875 -0.00008 0.00000 0.00212 0.00212 2.03087 A1 1.77323 0.00323 0.00000 0.02433 0.02277 1.79600 A2 2.10983 -0.00028 0.00000 -0.00204 -0.00531 2.10453 A3 2.06006 -0.00130 0.00000 -0.04701 -0.04883 2.01123 A4 1.71608 0.00419 0.00000 0.02800 0.02941 1.74549 A5 1.64558 -0.00434 0.00000 0.08523 0.08609 1.73167 A6 2.00959 -0.00004 0.00000 -0.01605 -0.02056 1.98903 A7 2.00787 0.01273 0.00000 0.02422 0.02597 2.03384 A8 2.06427 -0.00610 0.00000 -0.02185 -0.02300 2.04127 A9 2.06492 -0.00620 0.00000 -0.01757 -0.01878 2.04614 A10 1.78752 0.00217 0.00000 0.02302 0.02097 1.80849 A11 2.11008 -0.00125 0.00000 -0.01974 -0.02307 2.08700 A12 2.06378 -0.00092 0.00000 -0.04981 -0.05188 2.01190 A13 1.70012 0.00615 0.00000 0.03772 0.03965 1.73977 A14 1.64994 -0.00449 0.00000 0.08583 0.08700 1.73693 A15 2.00404 0.00022 0.00000 0.00061 -0.00519 1.99885 A16 1.72088 0.00546 0.00000 0.10157 0.10331 1.82420 A17 1.70832 -0.00768 0.00000 -0.02832 -0.02874 1.67958 A18 1.70378 0.00532 0.00000 0.01749 0.01792 1.72170 A19 2.05347 0.00125 0.00000 0.00345 0.00107 2.05455 A20 2.11808 -0.00310 0.00000 -0.04199 -0.04418 2.07391 A21 2.01075 0.00018 0.00000 -0.00611 -0.00695 2.00381 A22 2.06492 0.00811 0.00000 -0.05112 -0.05471 2.01020 A23 2.04618 -0.00437 0.00000 -0.00213 -0.00229 2.04389 A24 2.04924 -0.00439 0.00000 0.00888 0.00816 2.05740 A25 1.72727 0.00475 0.00000 0.10299 0.10470 1.83197 A26 1.69908 -0.00787 0.00000 -0.03816 -0.03833 1.66075 A27 1.72554 0.00487 0.00000 0.01196 0.01126 1.73680 A28 2.05380 0.00172 0.00000 0.00353 0.00179 2.05559 A29 2.11084 -0.00306 0.00000 -0.03169 -0.03340 2.07743 A30 2.00829 0.00030 0.00000 -0.01166 -0.01222 1.99607 D1 1.24828 -0.00920 0.00000 -0.05873 -0.06070 1.18759 D2 -1.33035 -0.00809 0.00000 -0.02701 -0.02795 -1.35830 D3 3.11851 -0.00192 0.00000 -0.00829 -0.01055 3.10796 D4 0.53987 -0.00081 0.00000 0.02343 0.02220 0.56207 D5 -0.51947 -0.00557 0.00000 -0.15834 -0.15758 -0.67706 D6 -3.09811 -0.00446 0.00000 -0.12662 -0.12484 3.06024 D7 -0.03678 0.00248 0.00000 0.01539 0.01148 -0.02531 D8 -2.12476 0.00157 0.00000 -0.00308 -0.00473 -2.12949 D9 2.11810 0.00207 0.00000 0.01550 0.01462 2.13272 D10 -2.20151 0.00031 0.00000 0.00020 -0.00162 -2.20313 D11 1.99370 -0.00059 0.00000 -0.01827 -0.01783 1.97588 D12 -0.04663 -0.00010 0.00000 0.00031 0.00152 -0.04510 D13 2.05357 0.00057 0.00000 -0.00478 -0.00712 2.04645 D14 -0.03441 -0.00034 0.00000 -0.02325 -0.02332 -0.05773 D15 -2.07474 0.00016 0.00000 -0.00467 -0.00397 -2.07871 D16 -1.23533 0.00987 0.00000 0.07046 0.07223 -1.16311 D17 -3.09583 0.00129 0.00000 0.01605 0.01876 -3.07706 D18 0.54722 0.00554 0.00000 0.16896 0.16784 0.71506 D19 1.34308 0.00880 0.00000 0.03728 0.03801 1.38109 D20 -0.51741 0.00022 0.00000 -0.01713 -0.01545 -0.53287 D21 3.12563 0.00446 0.00000 0.13578 0.13362 -3.02393 D22 -0.00312 -0.00174 0.00000 -0.03324 -0.02968 -0.03280 D23 2.08532 -0.00103 0.00000 -0.01189 -0.01029 2.07503 D24 -2.15772 -0.00135 0.00000 -0.02054 -0.02007 -2.17779 D25 2.16071 -0.00024 0.00000 -0.03398 -0.03250 2.12821 D26 -2.03404 0.00046 0.00000 -0.01263 -0.01311 -2.04715 D27 0.00611 0.00014 0.00000 -0.02128 -0.02289 -0.01678 D28 -2.10164 0.00010 0.00000 -0.01198 -0.00950 -2.11115 D29 -0.01321 0.00080 0.00000 0.00937 0.00988 -0.00333 D30 2.02694 0.00048 0.00000 0.00072 0.00010 2.02704 D31 1.30549 -0.01145 0.00000 -0.14683 -0.14451 1.16098 D32 -1.31138 -0.00881 0.00000 -0.06262 -0.06172 -1.37310 D33 -0.50331 -0.00601 0.00000 -0.17334 -0.17236 -0.67568 D34 -3.12019 -0.00337 0.00000 -0.08914 -0.08957 3.07342 D35 3.12813 -0.00233 0.00000 -0.07090 -0.07086 3.05728 D36 0.51126 0.00031 0.00000 0.01330 0.01193 0.52319 D37 -1.28825 0.01183 0.00000 0.15698 0.15476 -1.13350 D38 0.51357 0.00589 0.00000 0.17285 0.17215 0.68572 D39 -3.13920 0.00378 0.00000 0.08421 0.08379 -3.05541 D40 1.32770 0.00921 0.00000 0.06929 0.06797 1.39567 D41 3.12953 0.00327 0.00000 0.08516 0.08536 -3.06830 D42 -0.52324 0.00115 0.00000 -0.00348 -0.00300 -0.52623 Item Value Threshold Converged? Maximum Force 0.017579 0.000450 NO RMS Force 0.005285 0.000300 NO Maximum Displacement 0.267050 0.001800 NO RMS Displacement 0.055358 0.001200 NO Predicted change in Energy=-7.177087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563756 -2.677860 -0.040178 2 6 0 -1.369007 -1.545383 -0.052070 3 6 0 -0.790748 -0.375335 -0.541597 4 6 0 0.620643 0.054130 0.810410 5 6 0 0.492095 -0.945856 1.781719 6 6 0 0.814532 -2.233919 1.353694 7 1 0 -0.933403 -3.607310 0.352083 8 1 0 -2.084692 -1.444733 0.751354 9 1 0 -0.313368 -0.836790 2.499596 10 1 0 1.656872 -2.346935 0.695970 11 1 0 0.661520 -3.059815 2.024102 12 1 0 0.083634 -2.789835 -0.893390 13 1 0 -1.349257 0.542733 -0.517728 14 1 0 -0.170607 -0.498796 -1.413357 15 1 0 1.453500 -0.010032 0.134063 16 1 0 0.312826 1.054745 1.053020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389631 0.000000 3 C 2.367396 1.393927 0.000000 4 C 3.096784 2.694629 2.001096 0.000000 5 C 2.726530 2.680656 2.714586 1.399979 0.000000 6 C 2.009886 2.686652 3.102158 2.359645 1.395090 7 H 1.074423 2.145841 3.356289 4.003906 3.340544 8 H 2.111959 1.080660 2.118874 3.093367 2.819638 9 H 3.146854 2.850874 3.112826 2.125904 1.084442 10 H 2.362755 3.218383 3.377812 2.617629 2.120985 11 H 2.430730 3.275216 3.987270 3.342361 2.134543 12 H 1.076858 2.089652 2.591932 3.358490 3.274646 13 H 3.349221 2.139499 1.074873 2.425529 3.300596 14 H 2.605476 2.093945 1.076932 2.424240 3.293561 15 H 3.349177 3.218462 2.372048 1.074808 2.124815 16 H 3.986957 3.287926 2.409525 1.074636 2.136714 6 7 8 9 10 6 C 0.000000 7 H 2.438176 0.000000 8 H 3.064495 2.482261 0.000000 9 H 2.130075 3.559780 2.561940 0.000000 10 H 1.074668 2.901091 3.849199 3.068460 0.000000 11 H 1.074692 2.374696 3.430752 2.473528 1.806338 12 H 2.427477 1.803839 3.035807 3.935017 2.279759 13 H 3.986728 4.260559 2.470113 3.475687 4.342816 14 H 3.411411 3.655338 3.040476 3.930117 3.347321 15 H 2.615618 4.322644 3.867586 3.066121 2.412097 16 H 3.340274 4.876388 3.476563 2.462236 3.674965 11 12 13 14 15 11 H 0.000000 12 H 2.986403 0.000000 13 H 4.845872 3.646959 0.000000 14 H 4.366621 2.363021 1.810013 0.000000 15 H 3.674324 3.264889 2.930158 2.295892 0.000000 16 H 4.241956 4.315303 2.343486 2.954693 1.810903 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 1.030792 1.162349 -0.200083 2 6 0 1.322144 -0.018182 0.472624 3 6 0 0.981620 -1.204408 -0.175407 4 6 0 -1.018461 -1.159336 -0.220456 5 6 0 -1.358141 0.021025 0.451337 6 6 0 -0.978726 1.199792 -0.191180 7 1 0 1.237321 2.114654 0.252516 8 1 0 1.238581 -0.001560 1.549920 9 1 0 -1.323315 0.000331 1.535022 10 1 0 -1.079230 1.242124 -1.260300 11 1 0 -1.136634 2.139100 0.306543 12 1 0 1.198150 1.138049 -1.263580 13 1 0 1.130028 -2.143933 0.325212 14 1 0 1.183172 -1.224727 -1.233115 15 1 0 -1.111323 -1.169562 -1.291197 16 1 0 -1.212117 -2.101907 0.257979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144098 4.0720972 2.5712123 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 232.9972913098 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999452 0.000863 0.016258 -0.028813 Ang= 3.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724831. 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) = -231.591593510 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 -0.014970981 -0.003208251 -0.008589450 2 6 0.009961176 0.000914685 0.002957163 3 6 -0.014342799 -0.002742671 -0.004832601 4 6 -0.002332178 0.004881816 0.014646037 5 6 0.002199037 -0.003110173 -0.021835135 6 6 0.002052614 0.000792939 0.017396465 7 1 -0.001169178 0.000705747 0.001050693 8 1 -0.004840218 -0.001933663 -0.008403957 9 1 0.011512079 0.000721682 0.002521591 10 1 0.000810862 -0.000152250 0.000322232 11 1 0.001183970 -0.000618082 0.000277142 12 1 0.004044834 -0.002291307 0.003075210 13 1 -0.000691425 -0.000496438 -0.000901058 14 1 0.003316279 0.004445803 0.001834940 15 1 0.000663986 0.000906824 0.000284988 16 1 0.002601941 0.001183339 0.000195740 ------------------------------------------------------------------- Cartesian Forces: Max 0.021835135 RMS 0.006479520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015009028 RMS 0.004034485 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.19524 0.00897 0.00936 0.01614 0.01960 Eigenvalues --- 0.02046 0.02271 0.02455 0.02743 0.02831 Eigenvalues --- 0.02963 0.03046 0.04136 0.05302 0.05530 Eigenvalues --- 0.05645 0.06002 0.06337 0.06725 0.06729 Eigenvalues --- 0.06828 0.07994 0.09398 0.10720 0.13299 Eigenvalues --- 0.14042 0.15825 0.30018 0.35755 0.35990 Eigenvalues --- 0.38009 0.38159 0.38237 0.38476 0.38639 Eigenvalues --- 0.38775 0.38899 0.38944 0.39803 0.41340 Eigenvalues --- 0.45673 0.664881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61252 -0.53383 -0.23397 -0.23159 0.20718 R13 D35 D17 D20 D36 1 0.20688 -0.10487 0.10465 0.10024 -0.09728 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06424 0.20718 -0.00015 -0.19524 2 R2 -0.57648 -0.53383 -0.00120 0.00897 3 R3 0.00415 -0.00289 -0.00007 0.00936 4 R4 0.00345 -0.00350 0.00604 0.01614 5 R5 -0.06464 -0.23397 0.00006 0.01960 6 R6 0.00000 0.00334 -0.00043 0.02046 7 R7 0.57616 0.61252 -0.00014 0.02271 8 R8 -0.00416 0.00088 -0.00013 0.02455 9 R9 -0.00346 0.00353 0.00031 0.02743 10 R10 -0.06566 -0.23159 -0.00011 0.02831 11 R11 -0.00346 0.00347 0.00072 0.02963 12 R12 -0.00416 0.00092 -0.00032 0.03046 13 R13 0.06598 0.20688 -0.00020 0.04136 14 R14 0.00000 0.00264 -0.00711 0.05302 15 R15 0.00345 -0.00356 -0.00328 0.05530 16 R16 0.00415 -0.00272 0.00255 0.05645 17 A1 0.10537 0.09172 0.00006 0.06002 18 A2 -0.04724 -0.03057 0.00479 0.06337 19 A3 -0.03075 -0.03919 -0.00096 0.06725 20 A4 0.04303 -0.00798 0.00127 0.06729 21 A5 0.01724 0.02821 -0.00112 0.06828 22 A6 -0.02597 0.00023 0.00455 0.07994 23 A7 0.00153 0.00564 -0.00126 0.09398 24 A8 -0.01184 -0.00672 0.00013 0.10720 25 A9 0.01032 -0.00020 0.00060 0.13299 26 A10 -0.10573 -0.09320 -0.00474 0.14042 27 A11 0.04667 0.03547 0.00881 0.15825 28 A12 0.03294 0.04037 -0.00168 0.30018 29 A13 -0.04400 -0.00258 0.00734 0.35755 30 A14 -0.01745 -0.02166 -0.00026 0.35990 31 A15 0.02677 -0.00174 0.00011 0.38009 32 A16 -0.10720 -0.08867 -0.00029 0.38159 33 A17 -0.01323 -0.01934 0.00007 0.38237 34 A18 -0.04535 -0.00571 -0.00037 0.38476 35 A19 0.02726 0.03285 -0.00030 0.38639 36 A20 0.04620 0.03639 0.00113 0.38775 37 A21 0.02248 -0.00400 0.00019 0.38899 38 A22 -0.00144 0.00028 -0.00021 0.38944 39 A23 0.01057 0.00452 -0.00068 0.39803 40 A24 -0.00924 -0.00784 -0.00444 0.41340 41 A25 0.10778 0.09142 0.01206 0.45673 42 A26 0.01358 0.02358 0.03086 0.66488 43 A27 0.04400 -0.00484 0.000001000.00000 44 A28 -0.02739 -0.03421 0.000001000.00000 45 A29 -0.04724 -0.03152 0.000001000.00000 46 A30 -0.02224 0.00155 0.000001000.00000 47 D1 0.06069 0.05164 0.000001000.00000 48 D2 0.05709 0.05379 0.000001000.00000 49 D3 0.16783 0.09299 0.000001000.00000 50 D4 0.16422 0.09513 0.000001000.00000 51 D5 -0.00692 -0.01790 0.000001000.00000 52 D6 -0.01053 -0.01576 0.000001000.00000 53 D7 -0.00144 0.00097 0.000001000.00000 54 D8 -0.00544 0.00492 0.000001000.00000 55 D9 0.00638 -0.00121 0.000001000.00000 56 D10 -0.00655 0.00325 0.000001000.00000 57 D11 -0.01054 0.00720 0.000001000.00000 58 D12 0.00128 0.00107 0.000001000.00000 59 D13 0.00435 -0.00269 0.000001000.00000 60 D14 0.00036 0.00126 0.000001000.00000 61 D15 0.01217 -0.00487 0.000001000.00000 62 D16 0.06179 0.05353 0.000001000.00000 63 D17 0.16768 0.10465 0.000001000.00000 64 D18 -0.00595 -0.00899 0.000001000.00000 65 D19 0.05770 0.04913 0.000001000.00000 66 D20 0.16359 0.10024 0.000001000.00000 67 D21 -0.01004 -0.01340 0.000001000.00000 68 D22 0.00091 0.00182 0.000001000.00000 69 D23 -0.00491 0.00497 0.000001000.00000 70 D24 0.00636 -0.00461 0.000001000.00000 71 D25 -0.00482 0.00527 0.000001000.00000 72 D26 -0.01065 0.00841 0.000001000.00000 73 D27 0.00063 -0.00117 0.000001000.00000 74 D28 0.00635 -0.00329 0.000001000.00000 75 D29 0.00053 -0.00015 0.000001000.00000 76 D30 0.01180 -0.00972 0.000001000.00000 77 D31 -0.06097 -0.05529 0.000001000.00000 78 D32 -0.05742 -0.04770 0.000001000.00000 79 D33 0.00966 0.00897 0.000001000.00000 80 D34 0.01321 0.01656 0.000001000.00000 81 D35 -0.16719 -0.10487 0.000001000.00000 82 D36 -0.16364 -0.09728 0.000001000.00000 83 D37 -0.06142 -0.04929 0.000001000.00000 84 D38 0.00956 0.02092 0.000001000.00000 85 D39 -0.16733 -0.09087 0.000001000.00000 86 D40 -0.05777 -0.05242 0.000001000.00000 87 D41 0.01321 0.01779 0.000001000.00000 88 D42 -0.16368 -0.09400 0.000001000.00000 RFO step: Lambda0=1.169423842D-07 Lambda=-6.10899337D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04896373 RMS(Int)= 0.00139463 Iteration 2 RMS(Cart)= 0.00145755 RMS(Int)= 0.00046953 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00046953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62602 0.00106 0.00000 0.01525 0.01495 2.64097 R2 3.79813 0.01242 0.00000 -0.04384 -0.04379 3.75434 R3 2.03037 0.00018 0.00000 0.00127 0.00127 2.03164 R4 2.03497 0.00023 0.00000 -0.00071 -0.00071 2.03426 R5 2.63414 0.00135 0.00000 0.00701 0.00644 2.64058 R6 2.04215 -0.00322 0.00000 0.01020 0.01020 2.05236 R7 3.78152 0.01104 0.00000 -0.04587 -0.04594 3.73559 R8 2.03122 -0.00008 0.00000 0.00074 0.00074 2.03196 R9 2.03511 -0.00009 0.00000 -0.00166 -0.00166 2.03345 R10 2.64558 -0.00393 0.00000 -0.01285 -0.01231 2.63327 R11 2.03109 0.00028 0.00000 0.00383 0.00383 2.03492 R12 2.03077 0.00040 0.00000 0.00101 0.00101 2.03177 R13 2.63634 -0.00278 0.00000 -0.01075 -0.01040 2.62594 R14 2.04930 -0.00681 0.00000 -0.00119 -0.00119 2.04811 R15 2.03083 0.00045 0.00000 0.00372 0.00372 2.03455 R16 2.03087 0.00048 0.00000 0.00149 0.00149 2.03236 A1 1.79600 0.00096 0.00000 0.04949 0.04861 1.84461 A2 2.10453 -0.00219 0.00000 -0.01327 -0.01351 2.09102 A3 2.01123 0.00375 0.00000 0.03520 0.03640 2.04762 A4 1.74549 0.00383 0.00000 -0.00009 0.00027 1.74576 A5 1.73167 -0.00759 0.00000 -0.07336 -0.07358 1.65809 A6 1.98903 -0.00009 0.00000 -0.01044 -0.01133 1.97770 A7 2.03384 0.01005 0.00000 0.01033 0.00910 2.04294 A8 2.04127 -0.00378 0.00000 0.00093 0.00136 2.04263 A9 2.04614 -0.00470 0.00000 -0.00215 -0.00177 2.04437 A10 1.80849 0.00049 0.00000 0.03830 0.03720 1.84569 A11 2.08700 -0.00196 0.00000 -0.00883 -0.00877 2.07824 A12 2.01190 0.00410 0.00000 0.04177 0.04249 2.05438 A13 1.73977 0.00465 0.00000 0.00056 0.00091 1.74068 A14 1.73693 -0.00754 0.00000 -0.06595 -0.06602 1.67091 A15 1.99885 -0.00087 0.00000 -0.01872 -0.01958 1.97927 A16 1.82420 -0.00085 0.00000 -0.02282 -0.02226 1.80194 A17 1.67958 -0.00252 0.00000 0.04984 0.04949 1.72907 A18 1.72170 0.00467 0.00000 0.00955 0.00945 1.73116 A19 2.05455 -0.00045 0.00000 -0.00430 -0.00412 2.05043 A20 2.07391 0.00061 0.00000 0.00063 0.00040 2.07430 A21 2.00381 -0.00095 0.00000 -0.01639 -0.01695 1.98686 A22 2.01020 0.01501 0.00000 0.08093 0.08111 2.09131 A23 2.04389 -0.00583 0.00000 -0.02189 -0.02258 2.02131 A24 2.05740 -0.00669 0.00000 -0.02657 -0.02765 2.02975 A25 1.83197 -0.00200 0.00000 -0.03626 -0.03606 1.79591 A26 1.66075 -0.00239 0.00000 0.05237 0.05248 1.71323 A27 1.73680 0.00454 0.00000 0.02454 0.02397 1.76077 A28 2.05559 0.00003 0.00000 0.00081 0.00117 2.05676 A29 2.07743 0.00042 0.00000 -0.00886 -0.00870 2.06874 A30 1.99607 -0.00056 0.00000 -0.01356 -0.01469 1.98138 D1 1.18759 -0.00623 0.00000 -0.06365 -0.06367 1.12391 D2 -1.35830 -0.00722 0.00000 -0.07787 -0.07762 -1.43592 D3 3.10796 -0.00177 0.00000 -0.03459 -0.03502 3.07294 D4 0.56207 -0.00276 0.00000 -0.04881 -0.04896 0.51311 D5 -0.67706 0.00067 0.00000 -0.01909 -0.01943 -0.69649 D6 3.06024 -0.00032 0.00000 -0.03331 -0.03337 3.02686 D7 -0.02531 -0.00163 0.00000 -0.02021 -0.01983 -0.04514 D8 -2.12949 -0.00027 0.00000 -0.03060 -0.02966 -2.15915 D9 2.13272 0.00004 0.00000 -0.03311 -0.03307 2.09965 D10 -2.20313 -0.00114 0.00000 -0.02419 -0.02415 -2.22727 D11 1.97588 0.00022 0.00000 -0.03459 -0.03398 1.94190 D12 -0.04510 0.00053 0.00000 -0.03710 -0.03738 -0.08248 D13 2.04645 0.00003 0.00000 0.00720 0.00641 2.05287 D14 -0.05773 0.00140 0.00000 -0.00319 -0.00342 -0.06114 D15 -2.07871 0.00170 0.00000 -0.00570 -0.00682 -2.08553 D16 -1.16311 0.00598 0.00000 0.07444 0.07455 -1.08856 D17 -3.07706 0.00078 0.00000 0.05142 0.05179 -3.02527 D18 0.71506 -0.00096 0.00000 0.03560 0.03581 0.75087 D19 1.38109 0.00731 0.00000 0.08979 0.08960 1.47069 D20 -0.53287 0.00212 0.00000 0.06676 0.06685 -0.46602 D21 -3.02393 0.00038 0.00000 0.05094 0.05086 -2.97307 D22 -0.03280 0.00215 0.00000 0.01137 0.01086 -0.02194 D23 2.07503 0.00050 0.00000 0.01862 0.01790 2.09293 D24 -2.17779 -0.00012 0.00000 0.01475 0.01439 -2.16340 D25 2.12821 0.00208 0.00000 0.01603 0.01582 2.14403 D26 -2.04715 0.00043 0.00000 0.02327 0.02286 -2.02429 D27 -0.01678 -0.00019 0.00000 0.01941 0.01936 0.00257 D28 -2.11115 0.00035 0.00000 -0.02179 -0.02126 -2.13241 D29 -0.00333 -0.00129 0.00000 -0.01455 -0.01422 -0.01754 D30 2.02704 -0.00192 0.00000 -0.01841 -0.01773 2.00931 D31 1.16098 -0.00472 0.00000 0.00252 0.00242 1.16340 D32 -1.37310 -0.00637 0.00000 -0.03955 -0.03993 -1.41304 D33 -0.67568 -0.00098 0.00000 -0.04160 -0.04158 -0.71726 D34 3.07342 -0.00264 0.00000 -0.08367 -0.08393 2.98949 D35 3.05728 0.00074 0.00000 -0.00069 -0.00060 3.05668 D36 0.52319 -0.00092 0.00000 -0.04276 -0.04295 0.48024 D37 -1.13350 0.00479 0.00000 0.00857 0.00824 -1.12526 D38 0.68572 0.00071 0.00000 0.04970 0.04950 0.73522 D39 -3.05541 0.00032 0.00000 0.00736 0.00713 -3.04827 D40 1.39567 0.00686 0.00000 0.05309 0.05288 1.44855 D41 -3.06830 0.00278 0.00000 0.09422 0.09414 -2.97415 D42 -0.52623 0.00239 0.00000 0.05188 0.05177 -0.47447 Item Value Threshold Converged? Maximum Force 0.015009 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.154147 0.001800 NO RMS Displacement 0.048645 0.001200 NO Predicted change in Energy=-3.423450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568197 -2.678492 -0.018127 2 6 0 -1.388673 -1.548548 -0.074472 3 6 0 -0.805440 -0.361524 -0.525424 4 6 0 0.617269 0.066487 0.778569 5 6 0 0.514697 -0.962812 1.712253 6 6 0 0.821426 -2.266149 1.340532 7 1 0 -0.953367 -3.599201 0.381587 8 1 0 -2.164299 -1.463537 0.680976 9 1 0 -0.261971 -0.846720 2.459222 10 1 0 1.689669 -2.421894 0.723245 11 1 0 0.652116 -3.056117 2.050417 12 1 0 0.129492 -2.823196 -0.825039 13 1 0 -1.373858 0.550091 -0.480066 14 1 0 -0.154462 -0.417225 -1.380419 15 1 0 1.465315 0.052842 0.115090 16 1 0 0.301067 1.055004 1.059347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397543 0.000000 3 C 2.383689 1.397335 0.000000 4 C 3.094343 2.712898 1.976788 0.000000 5 C 2.666539 2.675498 2.666741 1.393464 0.000000 6 C 1.986714 2.720610 3.123472 2.408043 1.389585 7 H 1.075097 2.145381 3.365576 4.007712 3.297944 8 H 2.124241 1.086060 2.125166 3.176101 2.913979 9 H 3.096194 2.860354 3.072277 2.105138 1.083814 10 H 2.390279 3.297767 3.468409 2.710192 2.118399 11 H 2.431180 3.309491 4.002531 3.371864 2.124892 12 H 1.076484 2.119647 2.650225 3.340621 3.169742 13 H 3.359497 2.137524 1.075266 2.404708 3.265237 14 H 2.672142 2.123362 1.076053 2.343240 3.210928 15 H 3.407801 3.278053 2.395472 1.076834 2.118054 16 H 3.981904 3.304429 2.396332 1.075168 2.131550 6 7 8 9 10 6 C 0.000000 7 H 2.417952 0.000000 8 H 3.161290 2.473268 0.000000 9 H 2.107129 3.517207 2.676093 0.000000 10 H 1.076636 2.913489 3.971562 3.050194 0.000000 11 H 1.075478 2.378551 3.513384 2.425718 1.800039 12 H 2.340678 1.797419 3.062390 3.853060 2.234363 13 H 4.008123 4.258624 2.455099 3.439010 4.434619 14 H 3.431392 3.723961 3.063260 3.865083 3.441645 15 H 2.700744 4.388446 3.974133 3.047570 2.558223 16 H 3.373410 4.867709 3.544607 2.427595 3.758989 11 12 13 14 15 11 H 0.000000 12 H 2.931832 0.000000 13 H 4.848984 3.709195 0.000000 14 H 4.402835 2.485513 1.798127 0.000000 15 H 3.751321 3.307546 2.943191 2.254150 0.000000 16 H 4.243439 4.315181 2.330258 2.885727 1.803170 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 0.184584 1.527906 -0.211907 2 6 0 1.143219 0.736628 0.426862 3 6 0 1.475399 -0.475827 -0.183181 4 6 0 -0.187971 -1.543883 -0.195245 5 6 0 -1.106223 -0.711842 0.442143 6 6 0 -1.499671 0.475302 -0.163526 7 1 0 -0.150659 2.438802 0.250384 8 1 0 1.164946 0.767311 1.512271 9 1 0 -1.067439 -0.708412 1.525257 10 1 0 -1.699520 0.458004 -1.221310 11 1 0 -2.140920 1.143190 0.383628 12 1 0 0.228043 1.586146 -1.285935 13 1 0 2.126383 -1.159011 0.332258 14 1 0 1.612294 -0.477919 -1.250489 15 1 0 -0.294758 -1.679703 -1.258129 16 1 0 0.165602 -2.418106 0.321191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479385 4.1409650 2.5544887 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 232.9140474793 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956836 0.003865 -0.013636 -0.290281 Ang= 33.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724775. 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) = -231.594546535 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 -0.014573313 -0.002533183 -0.008950500 2 6 0.010594024 -0.001928080 0.001925845 3 6 -0.012525128 -0.001515960 -0.006024969 4 6 0.006430969 0.001154596 0.012950510 5 6 -0.000122763 0.001962656 -0.001195834 6 6 0.007728555 0.005566844 0.013509892 7 1 -0.001689936 0.000674383 0.000095896 8 1 0.000372662 -0.002055778 -0.009570857 9 1 0.007937913 0.000408224 0.001194437 10 1 -0.002069863 -0.000266587 -0.002452313 11 1 0.000017460 0.000369750 0.000215825 12 1 -0.000487691 0.000356363 -0.000299025 13 1 -0.001816000 -0.000976670 -0.001289574 14 1 0.000467820 -0.000663735 0.000360578 15 1 -0.001996012 -0.000497663 -0.002119691 16 1 0.001731302 -0.000055160 0.001649780 ------------------------------------------------------------------- Cartesian Forces: Max 0.014573313 RMS 0.005202235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016054908 RMS 0.003417450 Search for a saddle point. Step number 9 out of a maximum of 98 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 --- -0.19506 0.00681 0.00927 0.01567 0.01967 Eigenvalues --- 0.02167 0.02382 0.02449 0.02733 0.02829 Eigenvalues --- 0.02991 0.03058 0.04142 0.05468 0.05547 Eigenvalues --- 0.05655 0.06001 0.06314 0.06735 0.06775 Eigenvalues --- 0.07052 0.07887 0.09481 0.11065 0.13256 Eigenvalues --- 0.13915 0.17431 0.30045 0.35600 0.36001 Eigenvalues --- 0.38009 0.38159 0.38235 0.38475 0.38642 Eigenvalues --- 0.38777 0.38900 0.38944 0.39838 0.41356 Eigenvalues --- 0.45454 0.655631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61455 -0.53585 -0.23420 -0.23105 0.20779 R13 D35 D17 D20 D36 1 0.20591 -0.10377 0.10353 0.09995 -0.09664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06511 0.20779 0.00018 -0.19506 2 R2 -0.57852 -0.53585 -0.00275 0.00681 3 R3 0.00416 -0.00290 -0.00006 0.00927 4 R4 0.00346 -0.00350 0.00268 0.01567 5 R5 -0.06497 -0.23420 0.00010 0.01967 6 R6 0.00000 0.00330 0.00048 0.02167 7 R7 0.57870 0.61455 -0.00028 0.02382 8 R8 -0.00416 0.00090 -0.00002 0.02449 9 R9 -0.00345 0.00351 0.00027 0.02733 10 R10 -0.06419 -0.23105 -0.00005 0.02829 11 R11 -0.00345 0.00347 -0.00010 0.02991 12 R12 -0.00416 0.00093 0.00014 0.03058 13 R13 0.06416 0.20591 -0.00138 0.04142 14 R14 0.00000 0.00261 0.00041 0.05468 15 R15 0.00346 -0.00354 -0.00085 0.05547 16 R16 0.00416 -0.00272 -0.00091 0.05655 17 A1 0.10775 0.09369 -0.00005 0.06001 18 A2 -0.05061 -0.03224 0.00135 0.06314 19 A3 -0.02724 -0.03629 -0.00036 0.06735 20 A4 0.04512 -0.00579 0.00057 0.06775 21 A5 0.01157 0.02290 -0.00186 0.07052 22 A6 -0.02270 0.00116 -0.00170 0.07887 23 A7 0.00263 0.00645 0.00033 0.09481 24 A8 -0.00968 -0.00535 0.00024 0.11065 25 A9 0.00732 -0.00215 0.00301 0.13256 26 A10 -0.10736 -0.09388 -0.00025 0.13915 27 A11 0.04888 0.03660 -0.00865 0.17431 28 A12 0.02963 0.03786 0.00023 0.30045 29 A13 -0.04618 -0.00501 0.00349 0.35600 30 A14 -0.01136 -0.01687 0.00158 0.36001 31 A15 0.02336 -0.00341 0.00009 0.38009 32 A16 -0.10698 -0.08813 0.00011 0.38159 33 A17 -0.01169 -0.01773 0.00007 0.38235 34 A18 -0.04720 -0.00730 0.00034 0.38475 35 A19 0.03129 0.03577 0.00074 0.38642 36 A20 0.04580 0.03636 -0.00034 0.38777 37 A21 0.02502 -0.00275 -0.00024 0.38900 38 A22 -0.00242 -0.00011 0.00008 0.38944 39 A23 0.01071 0.00490 0.00224 0.39838 40 A24 -0.00844 -0.00742 0.00129 0.41356 41 A25 0.10617 0.08937 0.00445 0.45454 42 A26 0.01232 0.02240 0.02956 0.65563 43 A27 0.04711 -0.00195 0.000001000.00000 44 A28 -0.03142 -0.03691 0.000001000.00000 45 A29 -0.04647 -0.03167 0.000001000.00000 46 A30 -0.02531 0.00007 0.000001000.00000 47 D1 0.05678 0.04752 0.000001000.00000 48 D2 0.05387 0.05002 0.000001000.00000 49 D3 0.16564 0.09130 0.000001000.00000 50 D4 0.16273 0.09380 0.000001000.00000 51 D5 -0.01080 -0.02137 0.000001000.00000 52 D6 -0.01371 -0.01887 0.000001000.00000 53 D7 -0.00053 0.00139 0.000001000.00000 54 D8 -0.00372 0.00564 0.000001000.00000 55 D9 0.00741 -0.00030 0.000001000.00000 56 D10 -0.00951 0.00145 0.000001000.00000 57 D11 -0.01270 0.00571 0.000001000.00000 58 D12 -0.00156 -0.00024 0.000001000.00000 59 D13 0.00315 -0.00409 0.000001000.00000 60 D14 -0.00004 0.00016 0.000001000.00000 61 D15 0.01110 -0.00578 0.000001000.00000 62 D16 0.05707 0.05006 0.000001000.00000 63 D17 0.16536 0.10353 0.000001000.00000 64 D18 -0.01055 -0.01225 0.000001000.00000 65 D19 0.05427 0.04648 0.000001000.00000 66 D20 0.16255 0.09995 0.000001000.00000 67 D21 -0.01335 -0.01583 0.000001000.00000 68 D22 0.00237 0.00303 0.000001000.00000 69 D23 -0.00340 0.00603 0.000001000.00000 70 D24 0.00759 -0.00330 0.000001000.00000 71 D25 -0.00706 0.00409 0.000001000.00000 72 D26 -0.01284 0.00710 0.000001000.00000 73 D27 -0.00185 -0.00224 0.000001000.00000 74 D28 0.00557 -0.00436 0.000001000.00000 75 D29 -0.00021 -0.00135 0.000001000.00000 76 D30 0.01078 -0.01069 0.000001000.00000 77 D31 -0.05762 -0.05246 0.000001000.00000 78 D32 -0.05479 -0.04533 0.000001000.00000 79 D33 0.00996 0.00881 0.000001000.00000 80 D34 0.01279 0.01594 0.000001000.00000 81 D35 -0.16599 -0.10377 0.000001000.00000 82 D36 -0.16316 -0.09664 0.000001000.00000 83 D37 -0.05865 -0.04619 0.000001000.00000 84 D38 0.00942 0.02139 0.000001000.00000 85 D39 -0.16600 -0.08904 0.000001000.00000 86 D40 -0.05552 -0.04951 0.000001000.00000 87 D41 0.01255 0.01807 0.000001000.00000 88 D42 -0.16288 -0.09235 0.000001000.00000 RFO step: Lambda0=1.677927795D-07 Lambda=-3.25607336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03450852 RMS(Int)= 0.00076186 Iteration 2 RMS(Cart)= 0.00075729 RMS(Int)= 0.00014167 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64097 -0.00658 0.00000 -0.01037 -0.01026 2.63071 R2 3.75434 0.01605 0.00000 0.04062 0.04061 3.79495 R3 2.03164 0.00006 0.00000 0.00005 0.00005 2.03168 R4 2.03426 -0.00014 0.00000 0.00067 0.00067 2.03493 R5 2.64058 -0.00274 0.00000 0.00614 0.00617 2.64675 R6 2.05236 -0.00708 0.00000 -0.00741 -0.00741 2.04495 R7 3.73559 0.01568 0.00000 0.03520 0.03520 3.77079 R8 2.03196 0.00008 0.00000 0.00051 0.00051 2.03247 R9 2.03345 0.00003 0.00000 0.00021 0.00021 2.03365 R10 2.63327 -0.00305 0.00000 -0.01149 -0.01151 2.62175 R11 2.03492 -0.00026 0.00000 -0.00188 -0.00188 2.03304 R12 2.03177 -0.00013 0.00000 0.00054 0.00054 2.03231 R13 2.62594 -0.00158 0.00000 0.00079 0.00068 2.62662 R14 2.04811 -0.00482 0.00000 0.00031 0.00031 2.04842 R15 2.03455 -0.00022 0.00000 -0.00250 -0.00250 2.03205 R16 2.03236 -0.00013 0.00000 0.00076 0.00076 2.03312 A1 1.84461 -0.00010 0.00000 0.00907 0.00927 1.85388 A2 2.09102 -0.00061 0.00000 0.01739 0.01738 2.10840 A3 2.04762 -0.00062 0.00000 -0.02692 -0.02720 2.02042 A4 1.74576 0.00318 0.00000 -0.01125 -0.01137 1.73439 A5 1.65809 -0.00210 0.00000 0.02857 0.02874 1.68684 A6 1.97770 0.00063 0.00000 -0.00674 -0.00672 1.97098 A7 2.04294 0.00391 0.00000 -0.01712 -0.01749 2.02545 A8 2.04263 -0.00102 0.00000 0.02480 0.02474 2.06737 A9 2.04437 -0.00185 0.00000 0.01388 0.01370 2.05808 A10 1.84569 0.00072 0.00000 0.02659 0.02665 1.87234 A11 2.07824 -0.00051 0.00000 0.00520 0.00534 2.08358 A12 2.05438 -0.00087 0.00000 -0.00516 -0.00538 2.04900 A13 1.74068 0.00319 0.00000 -0.01431 -0.01451 1.72617 A14 1.67091 -0.00243 0.00000 -0.00060 -0.00058 1.67033 A15 1.97927 0.00045 0.00000 -0.00850 -0.00854 1.97073 A16 1.80194 0.00240 0.00000 -0.00661 -0.00657 1.79537 A17 1.72907 -0.00627 0.00000 -0.01189 -0.01190 1.71717 A18 1.73116 0.00421 0.00000 0.00587 0.00589 1.73704 A19 2.05043 0.00148 0.00000 0.02652 0.02663 2.07705 A20 2.07430 -0.00210 0.00000 -0.01480 -0.01494 2.05937 A21 1.98686 0.00031 0.00000 -0.00422 -0.00421 1.98265 A22 2.09131 0.00020 0.00000 0.00257 0.00241 2.09372 A23 2.02131 0.00042 0.00000 0.01708 0.01658 2.03789 A24 2.02975 -0.00061 0.00000 0.00729 0.00663 2.03638 A25 1.79591 0.00337 0.00000 0.00888 0.00873 1.80463 A26 1.71323 -0.00619 0.00000 -0.02433 -0.02436 1.68887 A27 1.76077 0.00212 0.00000 -0.00638 -0.00639 1.75438 A28 2.05676 0.00096 0.00000 0.03480 0.03495 2.09171 A29 2.06874 -0.00147 0.00000 -0.02425 -0.02428 2.04446 A30 1.98138 0.00081 0.00000 0.00272 0.00254 1.98392 D1 1.12391 -0.00370 0.00000 -0.01452 -0.01456 1.10936 D2 -1.43592 -0.00486 0.00000 -0.05595 -0.05616 -1.49208 D3 3.07294 -0.00005 0.00000 -0.01296 -0.01282 3.06013 D4 0.51311 -0.00122 0.00000 -0.05439 -0.05442 0.45869 D5 -0.69649 -0.00085 0.00000 -0.04300 -0.04278 -0.73927 D6 3.02686 -0.00201 0.00000 -0.08443 -0.08439 2.94248 D7 -0.04514 0.00099 0.00000 -0.02580 -0.02579 -0.07093 D8 -2.15915 0.00112 0.00000 -0.05716 -0.05711 -2.21626 D9 2.09965 0.00149 0.00000 -0.05149 -0.05159 2.04806 D10 -2.22727 0.00023 0.00000 -0.04374 -0.04371 -2.27098 D11 1.94190 0.00036 0.00000 -0.07509 -0.07502 1.86688 D12 -0.08248 0.00073 0.00000 -0.06942 -0.06950 -0.15198 D13 2.05287 -0.00049 0.00000 -0.04151 -0.04136 2.01151 D14 -0.06114 -0.00036 0.00000 -0.07286 -0.07267 -0.13381 D15 -2.08553 0.00001 0.00000 -0.06719 -0.06715 -2.15268 D16 -1.08856 0.00279 0.00000 0.02509 0.02506 -1.06350 D17 -3.02527 -0.00146 0.00000 0.02166 0.02152 -3.00374 D18 0.75087 -0.00009 0.00000 0.03866 0.03859 0.78946 D19 1.47069 0.00424 0.00000 0.07022 0.07022 1.54091 D20 -0.46602 -0.00001 0.00000 0.06680 0.06669 -0.39933 D21 -2.97307 0.00136 0.00000 0.08379 0.08376 -2.88931 D22 -0.02194 -0.00137 0.00000 -0.01442 -0.01460 -0.03654 D23 2.09293 -0.00131 0.00000 0.00760 0.00755 2.10048 D24 -2.16340 -0.00153 0.00000 0.00163 0.00157 -2.16183 D25 2.14403 -0.00019 0.00000 -0.00459 -0.00477 2.13926 D26 -2.02429 -0.00013 0.00000 0.01743 0.01739 -2.00690 D27 0.00257 -0.00035 0.00000 0.01146 0.01140 0.01397 D28 -2.13241 0.00031 0.00000 -0.01623 -0.01639 -2.14880 D29 -0.01754 0.00037 0.00000 0.00578 0.00577 -0.01178 D30 2.00931 0.00015 0.00000 -0.00018 -0.00022 2.00909 D31 1.16340 -0.00593 0.00000 -0.00500 -0.00510 1.15830 D32 -1.41304 -0.00574 0.00000 -0.05659 -0.05683 -1.46986 D33 -0.71726 -0.00051 0.00000 0.00242 0.00246 -0.71480 D34 2.98949 -0.00032 0.00000 -0.04917 -0.04926 2.94023 D35 3.05668 -0.00012 0.00000 -0.00858 -0.00854 3.04814 D36 0.48024 0.00007 0.00000 -0.06017 -0.06027 0.41997 D37 -1.12526 0.00500 0.00000 0.01597 0.01592 -1.10934 D38 0.73522 0.00005 0.00000 0.00610 0.00615 0.74138 D39 -3.04827 0.00083 0.00000 0.02863 0.02869 -3.01959 D40 1.44855 0.00514 0.00000 0.07082 0.07070 1.51925 D41 -2.97415 0.00019 0.00000 0.06096 0.06094 -2.91322 D42 -0.47447 0.00097 0.00000 0.08349 0.08347 -0.39100 Item Value Threshold Converged? Maximum Force 0.016055 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.124452 0.001800 NO RMS Displacement 0.034504 0.001200 NO Predicted change in Energy=-1.795650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568502 -2.678082 -0.028065 2 6 0 -1.404904 -1.566830 -0.087444 3 6 0 -0.811875 -0.372900 -0.517003 4 6 0 0.636102 0.070593 0.782364 5 6 0 0.533767 -0.948154 1.718569 6 6 0 0.825898 -2.257381 1.354519 7 1 0 -0.924370 -3.614804 0.361542 8 1 0 -2.225326 -1.500944 0.615119 9 1 0 -0.196910 -0.814047 2.507955 10 1 0 1.682199 -2.462864 0.737410 11 1 0 0.621646 -3.025580 2.079547 12 1 0 0.109303 -2.798483 -0.856117 13 1 0 -1.371519 0.543907 -0.461874 14 1 0 -0.170354 -0.420975 -1.379712 15 1 0 1.466552 0.069091 0.098418 16 1 0 0.319074 1.056463 1.072462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392112 0.000000 3 C 2.368999 1.400597 0.000000 4 C 3.108550 2.757431 1.995415 0.000000 5 C 2.694137 2.720824 2.671975 1.387371 0.000000 6 C 2.008203 2.744558 3.120283 2.404755 1.389945 7 H 1.075121 2.150977 3.360721 4.024217 3.328469 8 H 2.131761 1.082141 2.133549 3.268864 3.022543 9 H 3.169244 2.960073 3.118199 2.110488 1.083976 10 H 2.387033 3.318654 3.487393 2.741304 2.139139 11 H 2.445248 3.306162 3.979167 3.356961 2.110386 12 H 1.076840 2.097772 2.616681 3.345704 3.198889 13 H 3.348767 2.143950 1.075535 2.408878 3.257405 14 H 2.660827 2.122981 1.076162 2.359361 3.220721 15 H 3.421170 3.309991 2.401110 1.075841 2.128325 16 H 3.993216 3.346512 2.418372 1.075454 2.117082 6 7 8 9 10 6 C 0.000000 7 H 2.427353 0.000000 8 H 3.229377 2.495033 0.000000 9 H 2.111815 3.602850 2.858168 0.000000 10 H 1.075313 2.874447 4.026040 3.063410 0.000000 11 H 1.075879 2.385140 3.546028 2.396758 1.800765 12 H 2.386045 1.793754 3.049366 3.917746 2.264061 13 H 3.996891 4.262961 2.463802 3.470393 4.450186 14 H 3.441064 3.714977 3.060816 3.907578 3.476129 15 H 2.720423 4.399640 4.044991 3.058253 2.620232 16 H 3.364221 4.885928 3.636408 2.413646 3.788936 11 12 13 14 15 11 H 0.000000 12 H 2.988677 0.000000 13 H 4.813810 3.676932 0.000000 14 H 4.402012 2.450491 1.793382 0.000000 15 H 3.770376 3.313041 2.931557 2.259313 0.000000 16 H 4.215311 4.315556 2.339873 2.904396 1.800103 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 1.039568 1.139132 -0.218345 2 6 0 1.385476 -0.043992 0.428601 3 6 0 0.936513 -1.227162 -0.171578 4 6 0 -1.057353 -1.155602 -0.204120 5 6 0 -1.333904 0.044427 0.434823 6 6 0 -0.964791 1.246901 -0.156581 7 1 0 1.279656 2.093658 0.214232 8 1 0 1.491677 -0.030731 1.505436 9 1 0 -1.365929 0.024546 1.518143 10 1 0 -1.116317 1.393396 -1.211037 11 1 0 -1.095502 2.141289 0.426943 12 1 0 1.130921 1.129855 -1.291263 13 1 0 1.061096 -2.161654 0.346089 14 1 0 1.057630 -1.318937 -1.236957 15 1 0 -1.199507 -1.224889 -1.268275 16 1 0 -1.276785 -2.068761 0.319893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734902 4.0453577 2.5232263 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 232.1449539774 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953558 0.000156 0.000679 0.301208 Ang= 35.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724733. 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) = -231.596319271 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013077653 -0.007386764 -0.010292678 2 6 0.012305684 0.005024360 0.003672672 3 6 -0.014444532 0.001087225 -0.006887491 4 6 0.001237401 0.006183265 0.009809123 5 6 0.003551262 -0.004271042 -0.002459311 6 6 0.001994261 0.002425693 0.014849217 7 1 -0.003058665 0.001015988 -0.000080237 8 1 0.001773097 -0.001203941 -0.004981412 9 1 0.006102270 0.000041660 -0.001972703 10 1 -0.001392834 0.002133045 -0.002503433 11 1 0.001660271 -0.000953487 -0.000507407 12 1 0.003848005 0.000158888 0.002898096 13 1 -0.003053785 -0.001625249 -0.001901593 14 1 0.002351307 -0.000719881 0.001672415 15 1 -0.001543990 -0.002527011 -0.001634252 16 1 0.001747900 0.000617251 0.000318993 ------------------------------------------------------------------- Cartesian Forces: Max 0.014849217 RMS 0.005288449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010541197 RMS 0.002907469 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19502 0.00293 0.01233 0.01330 0.01975 Eigenvalues --- 0.02193 0.02362 0.02622 0.02819 0.02928 Eigenvalues --- 0.03042 0.03178 0.04303 0.05363 0.05550 Eigenvalues --- 0.05630 0.06036 0.06258 0.06764 0.06806 Eigenvalues --- 0.07318 0.07845 0.09524 0.11290 0.13419 Eigenvalues --- 0.13889 0.17441 0.30002 0.35529 0.36001 Eigenvalues --- 0.38010 0.38159 0.38235 0.38474 0.38646 Eigenvalues --- 0.38777 0.38900 0.38943 0.39884 0.41360 Eigenvalues --- 0.45359 0.646681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61490 -0.53624 -0.23389 -0.23116 0.20692 R13 D17 D35 D20 D36 1 0.20659 0.10386 -0.10298 0.09987 -0.09622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06413 0.20692 -0.00001 -0.19502 2 R2 -0.57912 -0.53624 0.00476 0.00293 3 R3 0.00415 -0.00289 -0.00205 0.01233 4 R4 0.00345 -0.00350 0.00017 0.01330 5 R5 -0.06480 -0.23389 0.00007 0.01975 6 R6 0.00001 0.00332 0.00047 0.02193 7 R7 0.57797 0.61490 -0.00040 0.02362 8 R8 -0.00416 0.00090 0.00003 0.02622 9 R9 -0.00346 0.00350 -0.00007 0.02819 10 R10 -0.06437 -0.23116 0.00003 0.02928 11 R11 -0.00346 0.00347 0.00022 0.03042 12 R12 -0.00416 0.00093 0.00053 0.03178 13 R13 0.06499 0.20659 -0.00212 0.04303 14 R14 0.00001 0.00262 -0.00249 0.05363 15 R15 0.00345 -0.00353 0.00067 0.05550 16 R16 0.00415 -0.00273 0.00058 0.05630 17 A1 0.10755 0.09266 0.00118 0.06036 18 A2 -0.05137 -0.03231 0.00149 0.06258 19 A3 -0.02982 -0.03844 0.00019 0.06764 20 A4 0.04409 -0.00602 0.00153 0.06806 21 A5 0.01297 0.02457 0.00342 0.07318 22 A6 -0.02433 0.00034 -0.00161 0.07845 23 A7 0.00246 0.00659 -0.00069 0.09524 24 A8 -0.01036 -0.00581 -0.00002 0.11290 25 A9 0.00772 -0.00197 -0.00190 0.13419 26 A10 -0.10694 -0.09331 -0.00135 0.13889 27 A11 0.04926 0.03639 0.00289 0.17441 28 A12 0.03150 0.03943 -0.00054 0.30002 29 A13 -0.04515 -0.00471 0.00434 0.35529 30 A14 -0.01230 -0.01771 -0.00039 0.36001 31 A15 0.02349 -0.00313 -0.00006 0.38010 32 A16 -0.10677 -0.08783 -0.00024 0.38159 33 A17 -0.00967 -0.01575 0.00004 0.38235 34 A18 -0.04873 -0.00858 -0.00029 0.38474 35 A19 0.02983 0.03442 -0.00079 0.38646 36 A20 0.04558 0.03645 -0.00038 0.38777 37 A21 0.02411 -0.00327 -0.00017 0.38900 38 A22 -0.00263 -0.00031 -0.00006 0.38943 39 A23 0.01080 0.00513 -0.00282 0.39884 40 A24 -0.00838 -0.00712 0.00101 0.41360 41 A25 0.10772 0.08978 0.00872 0.45359 42 A26 0.00932 0.02011 0.02377 0.64668 43 A27 0.04841 -0.00075 0.000001000.00000 44 A28 -0.03021 -0.03587 0.000001000.00000 45 A29 -0.04552 -0.03106 0.000001000.00000 46 A30 -0.02354 0.00100 0.000001000.00000 47 D1 0.05514 0.04642 0.000001000.00000 48 D2 0.05295 0.04917 0.000001000.00000 49 D3 0.16515 0.09109 0.000001000.00000 50 D4 0.16296 0.09384 0.000001000.00000 51 D5 -0.01013 -0.02020 0.000001000.00000 52 D6 -0.01232 -0.01744 0.000001000.00000 53 D7 -0.00138 0.00083 0.000001000.00000 54 D8 -0.00427 0.00542 0.000001000.00000 55 D9 0.00709 -0.00074 0.000001000.00000 56 D10 -0.00967 0.00142 0.000001000.00000 57 D11 -0.01255 0.00601 0.000001000.00000 58 D12 -0.00119 -0.00015 0.000001000.00000 59 D13 0.00345 -0.00348 0.000001000.00000 60 D14 0.00057 0.00111 0.000001000.00000 61 D15 0.01192 -0.00505 0.000001000.00000 62 D16 0.05848 0.05036 0.000001000.00000 63 D17 0.16624 0.10386 0.000001000.00000 64 D18 -0.00897 -0.01136 0.000001000.00000 65 D19 0.05487 0.04637 0.000001000.00000 66 D20 0.16263 0.09987 0.000001000.00000 67 D21 -0.01258 -0.01535 0.000001000.00000 68 D22 0.00292 0.00344 0.000001000.00000 69 D23 -0.00271 0.00659 0.000001000.00000 70 D24 0.00802 -0.00298 0.000001000.00000 71 D25 -0.00709 0.00418 0.000001000.00000 72 D26 -0.01272 0.00733 0.000001000.00000 73 D27 -0.00200 -0.00224 0.000001000.00000 74 D28 0.00625 -0.00373 0.000001000.00000 75 D29 0.00062 -0.00058 0.000001000.00000 76 D30 0.01134 -0.01015 0.000001000.00000 77 D31 -0.05808 -0.05200 0.000001000.00000 78 D32 -0.05530 -0.04524 0.000001000.00000 79 D33 0.01100 0.01022 0.000001000.00000 80 D34 0.01377 0.01698 0.000001000.00000 81 D35 -0.16573 -0.10298 0.000001000.00000 82 D36 -0.16296 -0.09622 0.000001000.00000 83 D37 -0.05892 -0.04677 0.000001000.00000 84 D38 0.01171 0.02279 0.000001000.00000 85 D39 -0.16511 -0.08875 0.000001000.00000 86 D40 -0.05625 -0.05005 0.000001000.00000 87 D41 0.01438 0.01951 0.000001000.00000 88 D42 -0.16245 -0.09203 0.000001000.00000 RFO step: Lambda0=9.812980706D-10 Lambda=-4.85556273D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07287148 RMS(Int)= 0.00383094 Iteration 2 RMS(Cart)= 0.00394981 RMS(Int)= 0.00133390 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00133386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 -0.00080 0.00000 -0.01411 -0.01338 2.61733 R2 3.79495 0.01054 0.00000 -0.01572 -0.01562 3.77934 R3 2.03168 0.00010 0.00000 -0.00104 -0.00104 2.03064 R4 2.03493 0.00018 0.00000 0.00108 0.00108 2.03602 R5 2.64675 -0.00377 0.00000 -0.02914 -0.02798 2.61877 R6 2.04495 -0.00465 0.00000 0.00642 0.00642 2.05137 R7 3.77079 0.01040 0.00000 -0.01318 -0.01322 3.75756 R8 2.03247 0.00011 0.00000 0.00019 0.00019 2.03266 R9 2.03365 0.00009 0.00000 -0.00012 -0.00012 2.03353 R10 2.62175 0.00142 0.00000 0.01891 0.01773 2.63948 R11 2.03304 -0.00015 0.00000 -0.00135 -0.00135 2.03169 R12 2.03231 0.00014 0.00000 -0.00035 -0.00035 2.03196 R13 2.62662 -0.00265 0.00000 0.00099 0.00021 2.62683 R14 2.04842 -0.00554 0.00000 -0.00662 -0.00662 2.04180 R15 2.03205 -0.00008 0.00000 -0.00252 -0.00252 2.02953 R16 2.03312 0.00002 0.00000 0.00099 0.00099 2.03410 A1 1.85388 -0.00122 0.00000 -0.03217 -0.03069 1.82318 A2 2.10840 -0.00084 0.00000 0.00189 0.00125 2.10964 A3 2.02042 0.00139 0.00000 0.04811 0.04457 2.06500 A4 1.73439 0.00324 0.00000 0.03567 0.03538 1.76977 A5 1.68684 -0.00405 0.00000 -0.09422 -0.09324 1.59359 A6 1.97098 0.00064 0.00000 0.00394 0.00375 1.97473 A7 2.02545 0.00844 0.00000 0.08946 0.08603 2.11149 A8 2.06737 -0.00385 0.00000 -0.01356 -0.02045 2.04692 A9 2.05808 -0.00298 0.00000 0.01250 0.00667 2.06474 A10 1.87234 -0.00233 0.00000 -0.04182 -0.04056 1.83178 A11 2.08358 -0.00079 0.00000 -0.01179 -0.01184 2.07174 A12 2.04900 0.00016 0.00000 0.01914 0.01878 2.06779 A13 1.72617 0.00523 0.00000 0.04448 0.04403 1.77021 A14 1.67033 -0.00266 0.00000 -0.01236 -0.01266 1.65767 A15 1.97073 0.00057 0.00000 0.00027 0.00040 1.97113 A16 1.79537 0.00153 0.00000 0.03690 0.03487 1.83023 A17 1.71717 -0.00441 0.00000 -0.02102 -0.02054 1.69663 A18 1.73704 0.00276 0.00000 -0.04656 -0.04601 1.69103 A19 2.07705 -0.00020 0.00000 0.01028 0.01039 2.08744 A20 2.05937 -0.00029 0.00000 0.00658 0.00755 2.06692 A21 1.98265 0.00054 0.00000 -0.00062 -0.00175 1.98090 A22 2.09372 0.00583 0.00000 0.01971 0.01695 2.11067 A23 2.03789 -0.00315 0.00000 -0.00677 -0.00646 2.03143 A24 2.03638 -0.00247 0.00000 0.01049 0.01128 2.04766 A25 1.80463 0.00042 0.00000 0.02777 0.02648 1.83111 A26 1.68887 -0.00427 0.00000 -0.02708 -0.02740 1.66146 A27 1.75438 0.00311 0.00000 -0.01923 -0.01831 1.73606 A28 2.09171 0.00005 0.00000 0.02805 0.02846 2.12017 A29 2.04446 -0.00007 0.00000 -0.01621 -0.01594 2.02852 A30 1.98392 0.00047 0.00000 -0.00186 -0.00239 1.98153 D1 1.10936 -0.00145 0.00000 0.03862 0.03810 1.14745 D2 -1.49208 -0.00360 0.00000 -0.13062 -0.13059 -1.62267 D3 3.06013 0.00134 0.00000 0.06122 0.06094 3.12107 D4 0.45869 -0.00082 0.00000 -0.10802 -0.10775 0.35094 D5 -0.73927 0.00349 0.00000 0.14880 0.14947 -0.58980 D6 2.94248 0.00133 0.00000 -0.02044 -0.01921 2.92326 D7 -0.07093 0.00055 0.00000 -0.04692 -0.04795 -0.11888 D8 -2.21626 0.00190 0.00000 -0.07537 -0.07604 -2.29230 D9 2.04806 0.00185 0.00000 -0.06207 -0.06322 1.98485 D10 -2.27098 0.00044 0.00000 -0.05278 -0.05298 -2.32397 D11 1.86688 0.00180 0.00000 -0.08123 -0.08108 1.78580 D12 -0.15198 0.00174 0.00000 -0.06792 -0.06825 -0.22024 D13 2.01151 0.00007 0.00000 -0.04198 -0.04078 1.97073 D14 -0.13381 0.00143 0.00000 -0.07043 -0.06887 -0.20269 D15 -2.15268 0.00137 0.00000 -0.05712 -0.05605 -2.20873 D16 -1.06350 0.00249 0.00000 0.03133 0.03048 -1.03302 D17 -3.00374 -0.00205 0.00000 0.01149 0.01015 -2.99360 D18 0.78946 -0.00215 0.00000 -0.00103 -0.00206 0.78740 D19 1.54091 0.00432 0.00000 0.19111 0.19252 1.73343 D20 -0.39933 -0.00021 0.00000 0.17127 0.17218 -0.22715 D21 -2.88931 -0.00032 0.00000 0.15874 0.15997 -2.72934 D22 -0.03654 -0.00040 0.00000 -0.07298 -0.07219 -0.10873 D23 2.10048 -0.00173 0.00000 -0.05778 -0.05758 2.04290 D24 -2.16183 -0.00163 0.00000 -0.07524 -0.07412 -2.23595 D25 2.13926 0.00031 0.00000 -0.08154 -0.08147 2.05779 D26 -2.00690 -0.00102 0.00000 -0.06635 -0.06686 -2.07376 D27 0.01397 -0.00092 0.00000 -0.08381 -0.08339 -0.06942 D28 -2.14880 0.00126 0.00000 -0.07592 -0.07597 -2.22477 D29 -0.01178 -0.00008 0.00000 -0.06073 -0.06136 -0.07314 D30 2.00909 0.00003 0.00000 -0.07819 -0.07789 1.93120 D31 1.15830 -0.00411 0.00000 -0.03091 -0.03113 1.12717 D32 -1.46986 -0.00374 0.00000 -0.08198 -0.08161 -1.55147 D33 -0.71480 0.00033 0.00000 -0.03366 -0.03365 -0.74845 D34 2.94023 0.00071 0.00000 -0.08473 -0.08413 2.85609 D35 3.04814 0.00007 0.00000 -0.06091 -0.06140 2.98674 D36 0.41997 0.00044 0.00000 -0.11198 -0.11188 0.30810 D37 -1.10934 0.00513 0.00000 0.09903 0.09966 -1.00968 D38 0.74138 0.00021 0.00000 0.09593 0.09619 0.83757 D39 -3.01959 0.00114 0.00000 0.11179 0.11233 -2.90726 D40 1.51925 0.00456 0.00000 0.14516 0.14559 1.66484 D41 -2.91322 -0.00036 0.00000 0.14206 0.14212 -2.77110 D42 -0.39100 0.00057 0.00000 0.15792 0.15825 -0.23274 Item Value Threshold Converged? Maximum Force 0.010541 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.259852 0.001800 NO RMS Displacement 0.072743 0.001200 NO Predicted change in Energy=-3.391349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546445 -2.684434 -0.040556 2 6 0 -1.349435 -1.556922 -0.087823 3 6 0 -0.842313 -0.337088 -0.506456 4 6 0 0.642517 0.061301 0.754641 5 6 0 0.575588 -0.948422 1.717400 6 6 0 0.804170 -2.276615 1.376936 7 1 0 -0.936533 -3.625233 0.302120 8 1 0 -2.246345 -1.558867 0.523682 9 1 0 -0.059402 -0.757341 2.570451 10 1 0 1.654065 -2.566197 0.787651 11 1 0 0.518945 -3.011431 2.109963 12 1 0 0.227823 -2.791867 -0.782034 13 1 0 -1.454285 0.540972 -0.399262 14 1 0 -0.225264 -0.313195 -1.387743 15 1 0 1.438688 0.054307 0.032174 16 1 0 0.319010 1.050043 1.026546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385030 0.000000 3 C 2.411354 1.385793 0.000000 4 C 3.095970 2.701160 1.988417 0.000000 5 C 2.713504 2.708286 2.707343 1.396755 0.000000 6 C 1.999940 2.702127 3.165412 2.424713 1.390058 7 H 1.074569 2.144867 3.387413 4.035927 3.384500 8 H 2.115402 1.085537 2.127260 3.320213 3.124246 9 H 3.281502 3.061035 3.202642 2.111879 1.080473 10 H 2.354178 3.287263 3.588250 2.815681 2.155166 11 H 2.422131 3.230589 3.981304 3.360633 2.100791 12 H 1.077415 2.120085 2.692038 3.267094 3.125123 13 H 3.369879 2.123476 1.075635 2.440933 3.289215 14 H 2.746059 2.121417 1.076098 2.341603 3.269066 15 H 3.383303 3.222435 2.376190 1.075126 2.142521 16 H 3.979200 3.289650 2.371265 1.075268 2.130018 6 7 8 9 10 6 C 0.000000 7 H 2.450315 0.000000 8 H 3.247898 2.456536 0.000000 9 H 2.116230 3.760251 3.100714 0.000000 10 H 1.073982 2.840509 4.037028 3.063708 0.000000 11 H 1.076400 2.400721 3.503292 2.372226 1.798678 12 H 2.293209 1.795999 3.057236 3.932041 2.132839 13 H 4.024213 4.256439 2.426626 3.528528 4.552483 14 H 3.543755 3.785649 3.047952 3.986487 3.652428 15 H 2.764814 4.387888 4.052577 3.057106 2.735721 16 H 3.380060 4.894833 3.693282 2.406964 3.862206 11 12 13 14 15 11 H 0.000000 12 H 2.914894 0.000000 13 H 4.775920 3.752841 0.000000 14 H 4.479763 2.591521 1.793652 0.000000 15 H 3.816004 3.198410 2.965177 2.218098 0.000000 16 H 4.208247 4.247298 2.331663 2.825499 1.798318 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 0.274445 1.522786 -0.230299 2 6 0 1.166665 0.674643 0.404449 3 6 0 1.473158 -0.567063 -0.129077 4 6 0 -0.266025 -1.525643 -0.229907 5 6 0 -1.178903 -0.679287 0.403545 6 6 0 -1.480915 0.570159 -0.125545 7 1 0 0.023712 2.477432 0.194535 8 1 0 1.338918 0.836294 1.463971 9 1 0 -1.290996 -0.806245 1.470661 10 1 0 -1.721905 0.695817 -1.164568 11 1 0 -2.010762 1.246065 0.523339 12 1 0 0.241464 1.516694 -1.307191 13 1 0 2.059759 -1.251141 0.458229 14 1 0 1.679004 -0.635991 -1.183052 15 1 0 -0.297506 -1.635967 -1.298894 16 1 0 0.047753 -2.416525 0.283974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5205470 4.0893130 2.5025984 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 232.0354825795 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= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961389 -0.001284 0.003385 -0.275169 Ang= -31.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724650. 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) = -231.596064385 A.U. after 14 cycles NFock= 14 Conv=0.77D-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 -0.003356267 0.000590927 -0.012032931 2 6 -0.013989456 -0.012172759 -0.005292436 3 6 -0.002960806 0.001360197 -0.005624557 4 6 0.001692414 0.003314702 0.011688450 5 6 0.008066070 0.004473546 -0.004277775 6 6 0.001531771 0.002776758 0.020853229 7 1 -0.002651233 0.001734950 0.001106421 8 1 0.006986879 0.001401939 -0.001330970 9 1 -0.000566083 -0.002121894 -0.003853987 10 1 -0.001265736 0.003735596 -0.003354285 11 1 0.005435622 -0.000808561 0.001471363 12 1 -0.003875125 0.000861476 -0.002386213 13 1 -0.002155817 -0.001612908 -0.001369670 14 1 0.002425401 -0.001289885 0.001847344 15 1 -0.000910978 -0.003236877 -0.001162444 16 1 0.005593343 0.000992795 0.003718461 ------------------------------------------------------------------- Cartesian Forces: Max 0.020853229 RMS 0.005612979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018760241 RMS 0.003408895 Search for a saddle point. Step number 11 out of a maximum of 98 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 --- -0.19473 0.00204 0.01306 0.01775 0.01982 Eigenvalues --- 0.02197 0.02410 0.02634 0.02816 0.02921 Eigenvalues --- 0.03046 0.03316 0.04957 0.05370 0.05572 Eigenvalues --- 0.05654 0.06082 0.06313 0.06748 0.06989 Eigenvalues --- 0.07334 0.07871 0.09573 0.11958 0.13797 Eigenvalues --- 0.14160 0.17734 0.30074 0.35469 0.36016 Eigenvalues --- 0.38011 0.38160 0.38233 0.38471 0.38646 Eigenvalues --- 0.38780 0.38900 0.38944 0.39927 0.41316 Eigenvalues --- 0.45306 0.649881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61769 -0.53578 -0.23318 -0.23137 0.20827 R13 D17 D35 D4 D42 1 0.20551 0.10180 -0.09975 0.09806 -0.09796 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06386 0.20827 -0.00328 -0.19473 2 R2 -0.58063 -0.53578 -0.00232 0.00204 3 R3 0.00416 -0.00287 0.00027 0.01306 4 R4 0.00346 -0.00353 -0.00215 0.01775 5 R5 -0.06499 -0.23318 0.00029 0.01982 6 R6 0.00000 0.00281 0.00015 0.02197 7 R7 0.58028 0.61769 0.00087 0.02410 8 R8 -0.00416 0.00090 -0.00119 0.02634 9 R9 -0.00346 0.00350 0.00011 0.02816 10 R10 -0.06344 -0.23137 0.00074 0.02921 11 R11 -0.00346 0.00350 0.00088 0.03046 12 R12 -0.00416 0.00096 -0.00288 0.03316 13 R13 0.06464 0.20551 -0.00792 0.04957 14 R14 0.00000 0.00261 0.00018 0.05370 15 R15 0.00346 -0.00341 -0.00143 0.05572 16 R16 0.00416 -0.00278 -0.00133 0.05654 17 A1 0.10759 0.09546 -0.00187 0.06082 18 A2 -0.05130 -0.03370 -0.00494 0.06313 19 A3 -0.01921 -0.03093 0.00063 0.06748 20 A4 0.04574 -0.00594 -0.00354 0.06989 21 A5 0.00814 0.02248 -0.00062 0.07334 22 A6 -0.01887 0.00288 -0.00068 0.07871 23 A7 0.00808 0.00885 0.00024 0.09573 24 A8 -0.01333 -0.00753 0.00076 0.11958 25 A9 0.00534 -0.00415 -0.00256 0.13797 26 A10 -0.10718 -0.09186 -0.01157 0.14160 27 A11 0.04836 0.03693 -0.01225 0.17734 28 A12 0.03043 0.03721 0.00101 0.30074 29 A13 -0.04811 -0.00887 0.00240 0.35469 30 A14 -0.00909 -0.01377 0.00307 0.36016 31 A15 0.02325 -0.00326 0.00041 0.38011 32 A16 -0.10850 -0.09010 0.00064 0.38160 33 A17 -0.00512 -0.01224 0.00006 0.38233 34 A18 -0.05042 -0.00788 -0.00002 0.38471 35 A19 0.02818 0.03295 0.00058 0.38646 36 A20 0.04487 0.03510 0.00136 0.38780 37 A21 0.02155 -0.00464 -0.00051 0.38900 38 A22 -0.00758 -0.00554 0.00042 0.38944 39 A23 0.01225 0.00726 0.00361 0.39927 40 A24 -0.00487 -0.00487 -0.00472 0.41316 41 A25 0.10774 0.08744 0.00229 0.45306 42 A26 0.00566 0.01832 0.02303 0.64988 43 A27 0.05110 0.00303 0.000001000.00000 44 A28 -0.03117 -0.03797 0.000001000.00000 45 A29 -0.04302 -0.02794 0.000001000.00000 46 A30 -0.02163 0.00198 0.000001000.00000 47 D1 0.05161 0.04176 0.000001000.00000 48 D2 0.05038 0.05117 0.000001000.00000 49 D3 0.16454 0.08865 0.000001000.00000 50 D4 0.16331 0.09806 0.000001000.00000 51 D5 -0.01475 -0.03037 0.000001000.00000 52 D6 -0.01598 -0.02096 0.000001000.00000 53 D7 -0.00211 0.00251 0.000001000.00000 54 D8 -0.00240 0.01061 0.000001000.00000 55 D9 0.00950 0.00389 0.000001000.00000 56 D10 -0.01330 0.00112 0.000001000.00000 57 D11 -0.01358 0.00922 0.000001000.00000 58 D12 -0.00169 0.00250 0.000001000.00000 59 D13 -0.00103 -0.00635 0.000001000.00000 60 D14 -0.00132 0.00175 0.000001000.00000 61 D15 0.01058 -0.00497 0.000001000.00000 62 D16 0.05416 0.04523 0.000001000.00000 63 D17 0.16468 0.10180 0.000001000.00000 64 D18 -0.01154 -0.01371 0.000001000.00000 65 D19 0.05157 0.03507 0.000001000.00000 66 D20 0.16209 0.09164 0.000001000.00000 67 D21 -0.01413 -0.02387 0.000001000.00000 68 D22 0.00704 0.00968 0.000001000.00000 69 D23 0.00023 0.01119 0.000001000.00000 70 D24 0.01151 0.00255 0.000001000.00000 71 D25 -0.00654 0.00787 0.000001000.00000 72 D26 -0.01335 0.00938 0.000001000.00000 73 D27 -0.00207 0.00074 0.000001000.00000 74 D28 0.00613 -0.00079 0.000001000.00000 75 D29 -0.00067 0.00072 0.000001000.00000 76 D30 0.01060 -0.00793 0.000001000.00000 77 D31 -0.05280 -0.04753 0.000001000.00000 78 D32 -0.05129 -0.03909 0.000001000.00000 79 D33 0.01435 0.01374 0.000001000.00000 80 D34 0.01585 0.02218 0.000001000.00000 81 D35 -0.16442 -0.09975 0.000001000.00000 82 D36 -0.16291 -0.09131 0.000001000.00000 83 D37 -0.05666 -0.04803 0.000001000.00000 84 D38 0.01312 0.02013 0.000001000.00000 85 D39 -0.16455 -0.09252 0.000001000.00000 86 D40 -0.05385 -0.05347 0.000001000.00000 87 D41 0.01593 0.01470 0.000001000.00000 88 D42 -0.16173 -0.09796 0.000001000.00000 RFO step: Lambda0=5.526223888D-05 Lambda=-5.73751056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05259944 RMS(Int)= 0.00142618 Iteration 2 RMS(Cart)= 0.00156912 RMS(Int)= 0.00040647 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00040647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61733 -0.00516 0.00000 0.00415 0.00452 2.62185 R2 3.77934 0.01876 0.00000 0.08306 0.08308 3.86242 R3 2.03064 -0.00020 0.00000 -0.00082 -0.00082 2.02982 R4 2.03602 -0.00123 0.00000 -0.00338 -0.00338 2.03264 R5 2.61877 0.00401 0.00000 0.01831 0.01831 2.63708 R6 2.05137 -0.00653 0.00000 -0.01548 -0.01548 2.03589 R7 3.75756 0.01396 0.00000 0.09406 0.09398 3.85155 R8 2.03266 -0.00023 0.00000 0.00032 0.00032 2.03297 R9 2.03353 -0.00015 0.00000 -0.00340 -0.00340 2.03013 R10 2.63948 -0.00604 0.00000 -0.02176 -0.02175 2.61774 R11 2.03169 0.00013 0.00000 0.00281 0.00281 2.03450 R12 2.03196 0.00017 0.00000 -0.00005 -0.00005 2.03191 R13 2.62683 -0.00354 0.00000 -0.00083 -0.00114 2.62569 R14 2.04180 -0.00309 0.00000 -0.00049 -0.00049 2.04131 R15 2.02953 -0.00017 0.00000 0.00086 0.00086 2.03039 R16 2.03410 0.00011 0.00000 -0.00005 -0.00005 2.03405 A1 1.82318 0.00110 0.00000 0.01633 0.01629 1.83947 A2 2.10964 -0.00197 0.00000 0.00458 0.00447 2.11411 A3 2.06500 -0.00134 0.00000 -0.03821 -0.03914 2.02586 A4 1.76977 0.00122 0.00000 -0.03359 -0.03338 1.73639 A5 1.59359 0.00129 0.00000 0.05703 0.05782 1.65141 A6 1.97473 0.00149 0.00000 0.01325 0.01352 1.98825 A7 2.11149 -0.00453 0.00000 -0.06368 -0.06401 2.04748 A8 2.04692 0.00327 0.00000 0.03294 0.03298 2.07990 A9 2.06474 0.00023 0.00000 0.02405 0.02421 2.08895 A10 1.83178 0.00281 0.00000 0.03232 0.03229 1.86407 A11 2.07174 -0.00172 0.00000 -0.01693 -0.01663 2.05511 A12 2.06779 -0.00026 0.00000 0.01576 0.01588 2.08367 A13 1.77021 0.00094 0.00000 -0.00866 -0.00849 1.76172 A14 1.65767 -0.00254 0.00000 -0.04277 -0.04287 1.61480 A15 1.97113 0.00120 0.00000 0.01184 0.01143 1.98256 A16 1.83023 0.00158 0.00000 -0.02815 -0.02824 1.80200 A17 1.69663 -0.00321 0.00000 0.01454 0.01339 1.71001 A18 1.69103 0.00516 0.00000 0.05396 0.05437 1.74540 A19 2.08744 -0.00140 0.00000 -0.02901 -0.02888 2.05856 A20 2.06692 -0.00123 0.00000 0.00374 0.00372 2.07064 A21 1.98090 0.00072 0.00000 0.00504 0.00411 1.98501 A22 2.11067 -0.00042 0.00000 0.00517 0.00477 2.11544 A23 2.03143 0.00120 0.00000 0.00568 0.00552 2.03694 A24 2.04766 -0.00097 0.00000 0.00896 0.00837 2.05603 A25 1.83111 0.00184 0.00000 -0.01166 -0.01282 1.81829 A26 1.66146 -0.00275 0.00000 0.00667 0.00701 1.66848 A27 1.73606 0.00304 0.00000 0.06496 0.06491 1.80097 A28 2.12017 -0.00323 0.00000 -0.02966 -0.02984 2.09033 A29 2.02852 0.00152 0.00000 -0.00229 -0.00259 2.02594 A30 1.98153 0.00052 0.00000 -0.00017 -0.00138 1.98015 D1 1.14745 -0.00303 0.00000 0.02083 0.02057 1.16803 D2 -1.62267 -0.00010 0.00000 0.03476 0.03457 -1.58810 D3 3.12107 -0.00167 0.00000 -0.00738 -0.00751 3.11355 D4 0.35094 0.00125 0.00000 0.00656 0.00649 0.35742 D5 -0.58980 -0.00474 0.00000 -0.04316 -0.04270 -0.63249 D6 2.92326 -0.00181 0.00000 -0.02923 -0.02870 2.89456 D7 -0.11888 -0.00263 0.00000 -0.08105 -0.08145 -0.20033 D8 -2.29230 0.00136 0.00000 -0.04829 -0.04842 -2.34072 D9 1.98485 0.00091 0.00000 -0.06117 -0.06179 1.92305 D10 -2.32397 -0.00147 0.00000 -0.07764 -0.07781 -2.40178 D11 1.78580 0.00252 0.00000 -0.04488 -0.04478 1.74102 D12 -0.22024 0.00207 0.00000 -0.05776 -0.05815 -0.27839 D13 1.97073 -0.00344 0.00000 -0.10055 -0.10007 1.87066 D14 -0.20269 0.00055 0.00000 -0.06779 -0.06704 -0.26973 D15 -2.20873 0.00010 0.00000 -0.08067 -0.08041 -2.28914 D16 -1.03302 0.00129 0.00000 0.02811 0.02807 -1.00495 D17 -2.99360 -0.00098 0.00000 0.02496 0.02496 -2.96864 D18 0.78740 -0.00013 0.00000 0.00315 0.00313 0.79053 D19 1.73343 -0.00106 0.00000 0.01561 0.01567 1.74910 D20 -0.22715 -0.00333 0.00000 0.01246 0.01256 -0.21459 D21 -2.72934 -0.00248 0.00000 -0.00934 -0.00927 -2.73861 D22 -0.10873 0.00115 0.00000 -0.03351 -0.03410 -0.14283 D23 2.04290 -0.00113 0.00000 -0.06831 -0.06908 1.97382 D24 -2.23595 -0.00001 0.00000 -0.04981 -0.04992 -2.28587 D25 2.05779 0.00086 0.00000 -0.04268 -0.04299 2.01480 D26 -2.07376 -0.00143 0.00000 -0.07749 -0.07796 -2.15173 D27 -0.06942 -0.00030 0.00000 -0.05899 -0.05881 -0.12823 D28 -2.22477 0.00162 0.00000 -0.04325 -0.04318 -2.26795 D29 -0.07314 -0.00067 0.00000 -0.07805 -0.07815 -0.15129 D30 1.93120 0.00046 0.00000 -0.05956 -0.05900 1.87220 D31 1.12717 -0.00321 0.00000 0.04047 0.03980 1.16697 D32 -1.55147 -0.00253 0.00000 -0.00796 -0.00842 -1.55989 D33 -0.74845 0.00033 0.00000 0.05485 0.05429 -0.69416 D34 2.85609 0.00101 0.00000 0.00642 0.00607 2.86217 D35 2.98674 0.00356 0.00000 0.08974 0.08934 3.07608 D36 0.30810 0.00424 0.00000 0.04131 0.04112 0.34922 D37 -1.00968 0.00216 0.00000 0.00419 0.00359 -1.00609 D38 0.83757 -0.00144 0.00000 -0.00910 -0.00944 0.82814 D39 -2.90726 -0.00330 0.00000 -0.06571 -0.06554 -2.97280 D40 1.66484 0.00202 0.00000 0.05221 0.05157 1.71641 D41 -2.77110 -0.00157 0.00000 0.03892 0.03855 -2.73254 D42 -0.23274 -0.00343 0.00000 -0.01769 -0.01755 -0.25029 Item Value Threshold Converged? Maximum Force 0.018760 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.207800 0.001800 NO RMS Displacement 0.052714 0.001200 NO Predicted change in Energy=-3.269527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548851 -2.673229 -0.077167 2 6 0 -1.408367 -1.584406 -0.102390 3 6 0 -0.876946 -0.358328 -0.504505 4 6 0 0.672063 0.053772 0.754384 5 6 0 0.568203 -0.934422 1.719576 6 6 0 0.794229 -2.269911 1.409780 7 1 0 -0.886693 -3.640005 0.246833 8 1 0 -2.302473 -1.607200 0.498219 9 1 0 -0.053032 -0.713883 2.575316 10 1 0 1.664179 -2.546176 0.842968 11 1 0 0.536365 -2.983037 2.173676 12 1 0 0.192214 -2.708678 -0.855974 13 1 0 -1.485798 0.518799 -0.372991 14 1 0 -0.244941 -0.316876 -1.372242 15 1 0 1.471658 -0.023115 0.037563 16 1 0 0.428972 1.065704 1.024645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387422 0.000000 3 C 2.376768 1.395482 0.000000 4 C 3.101394 2.783142 2.038150 0.000000 5 C 2.738530 2.765659 2.714199 1.385248 0.000000 6 C 2.043904 2.758261 3.179852 2.417431 1.389457 7 H 1.074136 2.149323 3.366601 4.041202 3.406739 8 H 2.131356 1.077346 2.144123 3.416477 3.191414 9 H 3.334747 3.124876 3.207888 2.104958 1.080213 10 H 2.400061 3.355480 3.613818 2.784219 2.137138 11 H 2.517930 3.304335 4.007393 3.354850 2.098582 12 H 1.075627 2.096124 2.605912 3.233364 3.150050 13 H 3.339824 2.121954 1.075802 2.478627 3.272554 14 H 2.705916 2.138392 1.074298 2.345381 3.256057 15 H 3.334475 3.278988 2.433546 1.076613 2.115627 16 H 4.018675 3.416007 2.464060 1.075239 2.121984 6 7 8 9 10 6 C 0.000000 7 H 2.460712 0.000000 8 H 3.295405 2.489965 0.000000 9 H 2.120742 3.831320 3.189409 0.000000 10 H 1.074436 2.838800 4.090826 3.050761 0.000000 11 H 1.076374 2.483832 3.571986 2.378606 1.798221 12 H 2.385075 1.802108 3.044758 3.976570 2.253773 13 H 4.019167 4.247206 2.438408 3.502119 4.560152 14 H 3.554416 3.751858 3.065452 3.972110 3.677183 15 H 2.718452 4.322904 4.118931 3.040070 2.655480 16 H 3.377583 4.947692 3.857762 2.409115 3.821573 11 12 13 14 15 11 H 0.000000 12 H 3.061453 0.000000 13 H 4.778861 3.669551 0.000000 14 H 4.504708 2.485630 1.799050 0.000000 15 H 3.768141 3.106065 3.034597 2.240661 0.000000 16 H 4.210001 4.223594 2.432866 2.847939 1.801958 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 0.888411 1.258249 -0.267064 2 6 0 1.390381 0.162228 0.419743 3 6 0 1.130843 -1.101109 -0.113166 4 6 0 -0.895066 -1.278970 -0.247762 5 6 0 -1.357212 -0.153324 0.414246 6 6 0 -1.143769 1.120903 -0.097006 7 1 0 1.029852 2.257105 0.101787 8 1 0 1.627197 0.261623 1.466028 9 1 0 -1.521119 -0.248577 1.477694 10 1 0 -1.349361 1.321619 -1.132311 11 1 0 -1.391515 1.940208 0.555637 12 1 0 0.890656 1.185254 -1.340209 13 1 0 1.371391 -1.958461 0.490516 14 1 0 1.262859 -1.266201 -1.166462 15 1 0 -0.972181 -1.300128 -1.321401 16 1 0 -1.029310 -2.240310 0.214778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730089 3.9206184 2.4659824 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 230.7897810322 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978116 0.001884 -0.002434 0.208037 Ang= 24.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724622. 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) = -231.598169545 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.007178432 -0.004433428 -0.004494060 2 6 0.009403866 -0.000266903 -0.006101626 3 6 -0.012361176 0.002471621 0.000567374 4 6 0.005322025 0.003620545 0.008598755 5 6 0.002880672 0.001193795 0.000265908 6 6 0.002070494 0.003403339 0.013594434 7 1 -0.002364610 0.000280902 -0.000229321 8 1 0.003480974 0.001815665 0.001482358 9 1 -0.000856884 -0.002441949 -0.003421600 10 1 -0.002581536 0.001069599 -0.005538193 11 1 0.001371526 -0.002305844 -0.001526816 12 1 0.002669010 -0.001028698 0.001997636 13 1 -0.000658261 0.000239317 -0.002946504 14 1 0.001791571 -0.002291773 0.001071072 15 1 -0.003798246 -0.001541508 -0.003499514 16 1 0.000809008 0.000215322 0.000180096 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594434 RMS 0.004214739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007365622 RMS 0.002029395 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19496 0.00140 0.01306 0.01640 0.01982 Eigenvalues --- 0.02214 0.02388 0.02636 0.02838 0.02925 Eigenvalues --- 0.03119 0.03254 0.05313 0.05392 0.05620 Eigenvalues --- 0.05869 0.06092 0.06517 0.06779 0.07052 Eigenvalues --- 0.07795 0.07866 0.09685 0.11988 0.13841 Eigenvalues --- 0.14650 0.18149 0.30029 0.35544 0.36020 Eigenvalues --- 0.38011 0.38164 0.38234 0.38471 0.38647 Eigenvalues --- 0.38783 0.38903 0.38945 0.39937 0.41325 Eigenvalues --- 0.45421 0.654511000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61913 -0.53328 -0.23239 -0.23225 0.20768 R13 D17 D4 D42 D35 1 0.20591 0.10287 0.09860 -0.09705 -0.09680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06320 0.20768 0.00086 -0.19496 2 R2 -0.57893 -0.53328 -0.00197 0.00140 3 R3 0.00417 -0.00283 0.00047 0.01306 4 R4 0.00346 -0.00348 -0.00280 0.01640 5 R5 -0.06493 -0.23239 0.00029 0.01982 6 R6 0.00000 0.00255 -0.00070 0.02214 7 R7 0.58025 0.61913 0.00166 0.02388 8 R8 -0.00415 0.00092 0.00000 0.02636 9 R9 -0.00345 0.00346 0.00106 0.02838 10 R10 -0.06395 -0.23225 0.00037 0.02925 11 R11 -0.00345 0.00351 -0.00160 0.03119 12 R12 -0.00415 0.00094 0.00037 0.03254 13 R13 0.06572 0.20591 0.00023 0.05313 14 R14 -0.00001 0.00246 0.00084 0.05392 15 R15 0.00347 -0.00330 -0.00048 0.05620 16 R16 0.00417 -0.00278 -0.00231 0.05869 17 A1 0.10766 0.09520 0.00047 0.06092 18 A2 -0.05135 -0.03281 -0.00139 0.06517 19 A3 -0.02402 -0.03623 0.00012 0.06779 20 A4 0.04506 -0.00753 0.00036 0.07052 21 A5 0.01165 0.02751 -0.00485 0.07795 22 A6 -0.02180 0.00195 -0.00042 0.07866 23 A7 0.00973 0.01049 0.00281 0.09685 24 A8 -0.01463 -0.00852 -0.00004 0.11988 25 A9 0.00503 -0.00513 -0.00200 0.13841 26 A10 -0.10663 -0.08951 0.00425 0.14650 27 A11 0.04746 0.03566 0.00376 0.18149 28 A12 0.02956 0.03661 -0.00076 0.30029 29 A13 -0.04684 -0.00835 0.00366 0.35544 30 A14 -0.01070 -0.01704 -0.00049 0.36020 31 A15 0.02169 -0.00362 0.00000 0.38011 32 A16 -0.10829 -0.09105 -0.00062 0.38164 33 A17 -0.00805 -0.01504 -0.00027 0.38234 34 A18 -0.04970 -0.00569 -0.00023 0.38471 35 A19 0.02742 0.03180 -0.00035 0.38647 36 A20 0.04967 0.03909 -0.00051 0.38783 37 A21 0.02442 -0.00268 0.00058 0.38903 38 A22 -0.00931 -0.00649 -0.00031 0.38945 39 A23 0.01417 0.00894 -0.00120 0.39937 40 A24 -0.00480 -0.00477 -0.00173 0.41325 41 A25 0.10719 0.08689 0.00547 0.45421 42 A26 0.00960 0.01984 0.01470 0.65451 43 A27 0.04991 0.00370 0.000001000.00000 44 A28 -0.03242 -0.03864 0.000001000.00000 45 A29 -0.04872 -0.03176 0.000001000.00000 46 A30 -0.02517 -0.00057 0.000001000.00000 47 D1 0.05344 0.04390 0.000001000.00000 48 D2 0.05187 0.05368 0.000001000.00000 49 D3 0.16545 0.08883 0.000001000.00000 50 D4 0.16388 0.09860 0.000001000.00000 51 D5 -0.01181 -0.02820 0.000001000.00000 52 D6 -0.01338 -0.01842 0.000001000.00000 53 D7 -0.00564 -0.00262 0.000001000.00000 54 D8 -0.00430 0.00729 0.000001000.00000 55 D9 0.00813 0.00097 0.000001000.00000 56 D10 -0.01319 -0.00141 0.000001000.00000 57 D11 -0.01185 0.00850 0.000001000.00000 58 D12 0.00058 0.00219 0.000001000.00000 59 D13 -0.00095 -0.00827 0.000001000.00000 60 D14 0.00039 0.00164 0.000001000.00000 61 D15 0.01282 -0.00468 0.000001000.00000 62 D16 0.05781 0.04966 0.000001000.00000 63 D17 0.16478 0.10287 0.000001000.00000 64 D18 -0.01133 -0.01310 0.000001000.00000 65 D19 0.05489 0.03907 0.000001000.00000 66 D20 0.16186 0.09229 0.000001000.00000 67 D21 -0.01425 -0.02369 0.000001000.00000 68 D22 0.00882 0.00926 0.000001000.00000 69 D23 0.00208 0.00999 0.000001000.00000 70 D24 0.01343 0.00185 0.000001000.00000 71 D25 -0.00668 0.00674 0.000001000.00000 72 D26 -0.01342 0.00747 0.000001000.00000 73 D27 -0.00207 -0.00067 0.000001000.00000 74 D28 0.00670 -0.00208 0.000001000.00000 75 D29 -0.00005 -0.00135 0.000001000.00000 76 D30 0.01131 -0.00950 0.000001000.00000 77 D31 -0.05247 -0.04686 0.000001000.00000 78 D32 -0.05173 -0.03977 0.000001000.00000 79 D33 0.01370 0.01518 0.000001000.00000 80 D34 0.01445 0.02227 0.000001000.00000 81 D35 -0.16292 -0.09680 0.000001000.00000 82 D36 -0.16218 -0.08972 0.000001000.00000 83 D37 -0.05908 -0.04845 0.000001000.00000 84 D38 0.00999 0.01718 0.000001000.00000 85 D39 -0.16443 -0.09300 0.000001000.00000 86 D40 -0.05553 -0.05249 0.000001000.00000 87 D41 0.01354 0.01313 0.000001000.00000 88 D42 -0.16088 -0.09705 0.000001000.00000 RFO step: Lambda0=3.798238380D-06 Lambda=-2.78295017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05802547 RMS(Int)= 0.00245100 Iteration 2 RMS(Cart)= 0.00241893 RMS(Int)= 0.00092733 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00092732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62185 -0.00118 0.00000 -0.00533 -0.00538 2.61647 R2 3.86242 0.00460 0.00000 0.01308 0.01297 3.87539 R3 2.02982 0.00042 0.00000 -0.00024 -0.00024 2.02958 R4 2.03264 0.00043 0.00000 0.00311 0.00311 2.03576 R5 2.63708 -0.00278 0.00000 -0.00142 -0.00143 2.63565 R6 2.03589 -0.00210 0.00000 -0.00039 -0.00039 2.03550 R7 3.85155 0.00565 0.00000 0.02058 0.02069 3.87223 R8 2.03297 0.00021 0.00000 -0.00036 -0.00036 2.03261 R9 2.03013 0.00010 0.00000 0.00077 0.00077 2.03090 R10 2.61774 0.00042 0.00000 -0.00814 -0.00809 2.60965 R11 2.03450 -0.00038 0.00000 -0.00116 -0.00116 2.03334 R12 2.03191 0.00007 0.00000 -0.00272 -0.00272 2.02919 R13 2.62569 -0.00029 0.00000 -0.00483 -0.00483 2.62086 R14 2.04131 -0.00272 0.00000 0.00239 0.00239 2.04369 R15 2.03039 0.00056 0.00000 0.00003 0.00003 2.03042 R16 2.03405 0.00012 0.00000 -0.00058 -0.00058 2.03347 A1 1.83947 -0.00202 0.00000 -0.03528 -0.03651 1.80296 A2 2.11411 0.00013 0.00000 0.02270 0.02218 2.13629 A3 2.02586 0.00074 0.00000 -0.00904 -0.00863 2.01722 A4 1.73639 0.00211 0.00000 -0.01699 -0.01599 1.72040 A5 1.65141 -0.00160 0.00000 0.02611 0.02625 1.67766 A6 1.98825 -0.00002 0.00000 0.00277 0.00268 1.99093 A7 2.04748 0.00737 0.00000 0.03127 0.03125 2.07873 A8 2.07990 -0.00266 0.00000 -0.01399 -0.01403 2.06588 A9 2.08895 -0.00457 0.00000 -0.02253 -0.02260 2.06635 A10 1.86407 -0.00195 0.00000 -0.02276 -0.02373 1.84034 A11 2.05511 0.00145 0.00000 0.01492 0.01493 2.07004 A12 2.08367 -0.00158 0.00000 -0.00237 -0.00253 2.08114 A13 1.76172 0.00240 0.00000 0.01290 0.01353 1.77525 A14 1.61480 -0.00047 0.00000 -0.01559 -0.01558 1.59922 A15 1.98256 0.00015 0.00000 0.00237 0.00231 1.98487 A16 1.80200 0.00023 0.00000 -0.02155 -0.02207 1.77993 A17 1.71001 -0.00438 0.00000 -0.09189 -0.09170 1.61831 A18 1.74540 0.00143 0.00000 0.01283 0.01351 1.75890 A19 2.05856 0.00137 0.00000 0.02002 0.01650 2.07506 A20 2.07064 -0.00012 0.00000 0.03395 0.03339 2.10402 A21 1.98501 0.00033 0.00000 0.00502 0.00349 1.98850 A22 2.11544 0.00352 0.00000 0.02665 0.02535 2.14079 A23 2.03694 -0.00075 0.00000 -0.00144 -0.00093 2.03601 A24 2.05603 -0.00308 0.00000 -0.01688 -0.01648 2.03955 A25 1.81829 0.00080 0.00000 -0.00862 -0.00882 1.80947 A26 1.66848 -0.00485 0.00000 -0.12799 -0.12623 1.54224 A27 1.80097 0.00049 0.00000 0.00917 0.00998 1.81095 A28 2.09033 0.00117 0.00000 0.05699 0.05271 2.14303 A29 2.02594 0.00057 0.00000 0.01336 0.01203 2.03796 A30 1.98015 0.00045 0.00000 0.00950 0.00618 1.98633 D1 1.16803 -0.00098 0.00000 0.06012 0.05985 1.22788 D2 -1.58810 -0.00036 0.00000 0.07945 0.07954 -1.50856 D3 3.11355 0.00027 0.00000 0.02368 0.02295 3.13650 D4 0.35742 0.00089 0.00000 0.04301 0.04264 0.40006 D5 -0.63249 0.00177 0.00000 0.05284 0.05268 -0.57981 D6 2.89456 0.00239 0.00000 0.07218 0.07237 2.96694 D7 -0.20033 0.00117 0.00000 -0.07781 -0.07677 -0.27710 D8 -2.34072 0.00146 0.00000 -0.08985 -0.09025 -2.43097 D9 1.92305 0.00237 0.00000 -0.06254 -0.06275 1.86030 D10 -2.40178 0.00087 0.00000 -0.08084 -0.08024 -2.48201 D11 1.74102 0.00116 0.00000 -0.09289 -0.09371 1.64731 D12 -0.27839 0.00207 0.00000 -0.06557 -0.06622 -0.34460 D13 1.87066 0.00089 0.00000 -0.08665 -0.08591 1.78475 D14 -0.26973 0.00118 0.00000 -0.09870 -0.09939 -0.36912 D15 -2.28914 0.00209 0.00000 -0.07138 -0.07189 -2.36103 D16 -1.00495 0.00111 0.00000 0.01301 0.01333 -0.99162 D17 -2.96864 -0.00133 0.00000 0.00450 0.00497 -2.96367 D18 0.79053 -0.00143 0.00000 -0.02190 -0.02177 0.76875 D19 1.74910 0.00095 0.00000 -0.00439 -0.00439 1.74471 D20 -0.21459 -0.00149 0.00000 -0.01289 -0.01275 -0.22734 D21 -2.73861 -0.00159 0.00000 -0.03930 -0.03950 -2.77810 D22 -0.14283 -0.00129 0.00000 -0.07311 -0.07341 -0.21624 D23 1.97382 -0.00134 0.00000 -0.09139 -0.09038 1.88344 D24 -2.28587 -0.00180 0.00000 -0.10734 -0.10691 -2.39278 D25 2.01480 0.00068 0.00000 -0.05976 -0.06037 1.95444 D26 -2.15173 0.00063 0.00000 -0.07804 -0.07733 -2.22906 D27 -0.12823 0.00017 0.00000 -0.09399 -0.09387 -0.22210 D28 -2.26795 0.00104 0.00000 -0.05918 -0.05990 -2.32785 D29 -0.15129 0.00100 0.00000 -0.07746 -0.07687 -0.22816 D30 1.87220 0.00053 0.00000 -0.09341 -0.09340 1.77880 D31 1.16697 -0.00257 0.00000 0.04395 0.04350 1.21046 D32 -1.55989 -0.00096 0.00000 0.02631 0.02592 -1.53397 D33 -0.69416 0.00200 0.00000 0.15975 0.16038 -0.53378 D34 2.86217 0.00361 0.00000 0.14212 0.14281 3.00497 D35 3.07608 -0.00072 0.00000 0.06036 0.05982 3.13590 D36 0.34922 0.00088 0.00000 0.04272 0.04225 0.39147 D37 -1.00609 0.00270 0.00000 0.02726 0.02839 -0.97770 D38 0.82814 -0.00223 0.00000 -0.11150 -0.11296 0.71518 D39 -2.97280 0.00132 0.00000 0.01524 0.01617 -2.95663 D40 1.71641 0.00163 0.00000 0.04875 0.04957 1.76599 D41 -2.73254 -0.00330 0.00000 -0.09001 -0.09178 -2.82432 D42 -0.25029 0.00026 0.00000 0.03673 0.03735 -0.21295 Item Value Threshold Converged? Maximum Force 0.007366 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.161418 0.001800 NO RMS Displacement 0.058707 0.001200 NO Predicted change in Energy=-1.769244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502778 -2.673035 -0.101768 2 6 0 -1.369895 -1.593634 -0.094702 3 6 0 -0.897167 -0.341172 -0.486012 4 6 0 0.689049 0.053811 0.749588 5 6 0 0.550109 -0.923116 1.715706 6 6 0 0.767335 -2.268174 1.456614 7 1 0 -0.809068 -3.659211 0.193414 8 1 0 -2.236479 -1.637528 0.543526 9 1 0 -0.081977 -0.684052 2.560043 10 1 0 1.578760 -2.619476 0.846187 11 1 0 0.465442 -2.963699 2.220172 12 1 0 0.251161 -2.658942 -0.871118 13 1 0 -1.521434 0.519212 -0.321797 14 1 0 -0.275563 -0.264041 -1.359310 15 1 0 1.406054 -0.093239 -0.039117 16 1 0 0.507233 1.085304 0.986264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384574 0.000000 3 C 2.395991 1.394725 0.000000 4 C 3.095310 2.768782 2.049097 0.000000 5 C 2.733861 2.722790 2.698301 1.380969 0.000000 6 C 2.050769 2.725681 3.202764 2.428503 1.386901 7 H 1.074007 2.159663 3.388033 4.042304 3.413349 8 H 2.119999 1.077140 2.129377 3.385528 3.106358 9 H 3.349383 3.087676 3.171837 2.101588 1.081476 10 H 2.287857 3.260704 3.618790 2.819110 2.166061 11 H 2.532458 3.256406 4.007217 3.364221 2.103719 12 H 1.077275 2.089384 2.615152 3.190213 3.129555 13 H 3.358052 2.130413 1.075610 2.500140 3.243920 14 H 2.726956 2.136496 1.074704 2.340717 3.251436 15 H 3.209815 3.155973 2.359239 1.076000 2.121495 16 H 4.040921 3.445114 2.484908 1.073802 2.137212 6 7 8 9 10 6 C 0.000000 7 H 2.452694 0.000000 8 H 3.202240 2.499456 0.000000 9 H 2.109106 3.870551 3.101182 0.000000 10 H 1.074451 2.684937 3.951186 3.072656 0.000000 11 H 1.076065 2.493163 3.445322 2.368960 1.801611 12 H 2.416086 1.804953 3.038561 3.972913 2.170994 13 H 4.021285 4.269910 2.431379 3.438732 4.563634 14 H 3.610209 3.771307 3.058176 3.946544 3.721667 15 H 2.715790 4.204402 3.999043 3.052692 2.682436 16 H 3.396276 4.987152 3.890730 2.440198 3.859169 11 12 13 14 15 11 H 0.000000 12 H 3.113658 0.000000 13 H 4.747626 3.680287 0.000000 14 H 4.544219 2.500264 1.800588 0.000000 15 H 3.772092 2.934081 3.004195 2.144741 0.000000 16 H 4.233049 4.187459 2.479309 2.816952 1.802290 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 0.779673 1.325150 -0.294516 2 6 0 1.337622 0.282640 0.425839 3 6 0 1.224739 -1.017936 -0.065098 4 6 0 -0.785933 -1.345011 -0.286497 5 6 0 -1.327551 -0.273747 0.396231 6 6 0 -1.236898 1.030976 -0.065261 7 1 0 0.831208 2.345636 0.036306 8 1 0 1.499172 0.419221 1.482000 9 1 0 -1.489941 -0.406562 1.457165 10 1 0 -1.361435 1.292097 -1.100032 11 1 0 -1.532939 1.808193 0.617534 12 1 0 0.791678 1.209282 -1.365475 13 1 0 1.510088 -1.835696 0.572697 14 1 0 1.400783 -1.202070 -1.109173 15 1 0 -0.726933 -1.301220 -1.359985 16 1 0 -0.871587 -2.341312 0.104779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327632 3.9789194 2.4824793 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 231.2104132368 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= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999122 -0.001197 0.006964 -0.041295 Ang= -4.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724651. 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) = -231.597705592 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.009010030 0.000414758 -0.007841136 2 6 0.000388968 0.000434598 -0.006350174 3 6 -0.009009810 -0.001873488 -0.000876361 4 6 0.002102369 -0.001412445 -0.001243810 5 6 0.009662188 0.000644718 0.007757889 6 6 -0.001333872 0.001540394 0.003190855 7 1 -0.003730618 0.001283622 0.000084699 8 1 0.001780675 0.000623164 0.000516816 9 1 0.002287341 -0.001109785 -0.002648741 10 1 0.003160800 0.005941647 0.002394529 11 1 0.001540534 -0.001290429 -0.001099561 12 1 0.002165871 -0.002042443 0.002893729 13 1 -0.001383760 -0.000957930 -0.002057278 14 1 0.000253011 -0.001770911 0.000430343 15 1 0.002306714 -0.000059267 0.003205316 16 1 -0.001180382 -0.000366204 0.001642883 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662188 RMS 0.003481720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011855444 RMS 0.002373610 Search for a saddle point. Step number 13 out of a maximum of 98 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 --- -0.19492 0.00033 0.01314 0.01667 0.01995 Eigenvalues --- 0.02220 0.02367 0.02662 0.02855 0.02926 Eigenvalues --- 0.03201 0.04199 0.05359 0.05592 0.05681 Eigenvalues --- 0.05959 0.06169 0.06623 0.06937 0.07112 Eigenvalues --- 0.07854 0.07958 0.09620 0.12056 0.13711 Eigenvalues --- 0.14808 0.18682 0.30105 0.35596 0.36013 Eigenvalues --- 0.38011 0.38165 0.38232 0.38474 0.38641 Eigenvalues --- 0.38779 0.38906 0.38945 0.39891 0.41152 Eigenvalues --- 0.45454 0.662041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.61812 -0.53274 -0.23330 -0.23190 0.20735 R13 D17 D4 D42 D35 1 0.20667 0.10403 0.09990 -0.09868 -0.09784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06154 0.20735 0.00015 -0.19492 2 R2 -0.57946 -0.53274 -0.00098 0.00033 3 R3 0.00416 -0.00283 -0.00036 0.01314 4 R4 0.00346 -0.00346 -0.00046 0.01667 5 R5 -0.06501 -0.23190 0.00061 0.01995 6 R6 0.00000 0.00257 -0.00028 0.02220 7 R7 0.57951 0.61812 -0.00092 0.02367 8 R8 -0.00417 0.00092 0.00072 0.02662 9 R9 -0.00346 0.00347 0.00017 0.02855 10 R10 -0.06492 -0.23330 0.00025 0.02926 11 R11 -0.00346 0.00354 0.00001 0.03201 12 R12 -0.00417 0.00093 0.00655 0.04199 13 R13 0.06728 0.20667 -0.00087 0.05359 14 R14 0.00000 0.00255 0.00315 0.05592 15 R15 0.00345 -0.00327 -0.00372 0.05681 16 R16 0.00416 -0.00277 0.00263 0.05959 17 A1 0.10796 0.09592 -0.00329 0.06169 18 A2 -0.04789 -0.03127 0.00289 0.06623 19 A3 -0.02291 -0.03532 -0.00473 0.06937 20 A4 0.04428 -0.00874 0.00269 0.07112 21 A5 0.01105 0.02755 0.00094 0.07854 22 A6 -0.02112 0.00310 0.00342 0.07958 23 A7 0.01315 0.01465 0.00189 0.09620 24 A8 -0.01656 -0.01076 0.00029 0.12056 25 A9 0.00340 -0.00695 0.00163 0.13711 26 A10 -0.10499 -0.08881 -0.00278 0.14808 27 A11 0.04463 0.03387 -0.00929 0.18682 28 A12 0.02870 0.03576 -0.00010 0.30105 29 A13 -0.04562 -0.00740 0.00241 0.35596 30 A14 -0.01232 -0.01763 -0.00161 0.36013 31 A15 0.02056 -0.00435 0.00026 0.38011 32 A16 -0.10832 -0.09315 -0.00011 0.38165 33 A17 -0.00546 -0.01248 0.00023 0.38232 34 A18 -0.04833 -0.00370 -0.00068 0.38474 35 A19 0.01561 0.02256 -0.00012 0.38641 36 A20 0.04951 0.03957 -0.00024 0.38779 37 A21 0.01816 -0.00616 -0.00081 0.38906 38 A22 -0.01359 -0.01027 -0.00007 0.38945 39 A23 0.01553 0.01066 -0.00144 0.39891 40 A24 -0.00216 -0.00265 -0.00099 0.41152 41 A25 0.10736 0.08708 -0.00175 0.45454 42 A26 0.00480 0.01535 0.01551 0.66204 43 A27 0.04897 0.00316 0.000001000.00000 44 A28 -0.02078 -0.02948 0.000001000.00000 45 A29 -0.04524 -0.02943 0.000001000.00000 46 A30 -0.01664 0.00393 0.000001000.00000 47 D1 0.05092 0.04354 0.000001000.00000 48 D2 0.05023 0.05336 0.000001000.00000 49 D3 0.16631 0.09008 0.000001000.00000 50 D4 0.16561 0.09990 0.000001000.00000 51 D5 -0.01305 -0.02860 0.000001000.00000 52 D6 -0.01375 -0.01877 0.000001000.00000 53 D7 -0.01112 -0.00704 0.000001000.00000 54 D8 -0.00443 0.00834 0.000001000.00000 55 D9 0.00769 0.00012 0.000001000.00000 56 D10 -0.01584 -0.00408 0.000001000.00000 57 D11 -0.00915 0.01131 0.000001000.00000 58 D12 0.00297 0.00308 0.000001000.00000 59 D13 -0.00496 -0.01161 0.000001000.00000 60 D14 0.00172 0.00377 0.000001000.00000 61 D15 0.01384 -0.00445 0.000001000.00000 62 D16 0.05934 0.04972 0.000001000.00000 63 D17 0.16746 0.10403 0.000001000.00000 64 D18 -0.00982 -0.01305 0.000001000.00000 65 D19 0.05541 0.03901 0.000001000.00000 66 D20 0.16353 0.09332 0.000001000.00000 67 D21 -0.01375 -0.02376 0.000001000.00000 68 D22 0.01066 0.01052 0.000001000.00000 69 D23 0.00598 0.01384 0.000001000.00000 70 D24 0.01655 0.00409 0.000001000.00000 71 D25 -0.00699 0.00608 0.000001000.00000 72 D26 -0.01168 0.00940 0.000001000.00000 73 D27 -0.00111 -0.00035 0.000001000.00000 74 D28 0.00543 -0.00359 0.000001000.00000 75 D29 0.00074 -0.00027 0.000001000.00000 76 D30 0.01131 -0.01002 0.000001000.00000 77 D31 -0.04985 -0.04489 0.000001000.00000 78 D32 -0.04914 -0.03816 0.000001000.00000 79 D33 0.01645 0.01850 0.000001000.00000 80 D34 0.01716 0.02523 0.000001000.00000 81 D35 -0.16461 -0.09784 0.000001000.00000 82 D36 -0.16390 -0.09111 0.000001000.00000 83 D37 -0.05681 -0.04810 0.000001000.00000 84 D38 0.01525 0.02038 0.000001000.00000 85 D39 -0.16498 -0.09475 0.000001000.00000 86 D40 -0.05378 -0.05203 0.000001000.00000 87 D41 0.01827 0.01645 0.000001000.00000 88 D42 -0.16195 -0.09868 0.000001000.00000 RFO step: Lambda0=1.083580644D-07 Lambda=-3.59500778D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04581167 RMS(Int)= 0.00127667 Iteration 2 RMS(Cart)= 0.00122805 RMS(Int)= 0.00030107 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00030106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61647 -0.00282 0.00000 -0.00627 -0.00620 2.61027 R2 3.87539 0.01186 0.00000 0.10168 0.10166 3.97706 R3 2.02958 -0.00009 0.00000 -0.00047 -0.00047 2.02910 R4 2.03576 -0.00058 0.00000 -0.00271 -0.00271 2.03304 R5 2.63565 -0.00440 0.00000 -0.01034 -0.01026 2.62539 R6 2.03550 -0.00115 0.00000 0.00024 0.00024 2.03574 R7 3.87223 0.01095 0.00000 0.09769 0.09771 3.96994 R8 2.03261 -0.00028 0.00000 -0.00048 -0.00048 2.03213 R9 2.03090 -0.00033 0.00000 -0.00205 -0.00205 2.02885 R10 2.60965 -0.00109 0.00000 0.00453 0.00447 2.61412 R11 2.03334 -0.00080 0.00000 -0.00127 -0.00127 2.03207 R12 2.02919 0.00021 0.00000 -0.00015 -0.00015 2.02904 R13 2.62086 -0.00363 0.00000 -0.00177 -0.00186 2.61901 R14 2.04369 -0.00365 0.00000 -0.01538 -0.01538 2.02831 R15 2.03042 -0.00092 0.00000 -0.00169 -0.00169 2.02873 R16 2.03347 -0.00038 0.00000 -0.00122 -0.00122 2.03225 A1 1.80296 0.00224 0.00000 -0.00026 -0.00035 1.80261 A2 2.13629 -0.00150 0.00000 -0.00245 -0.00257 2.13372 A3 2.01722 0.00088 0.00000 0.02146 0.02090 2.03813 A4 1.72040 0.00128 0.00000 0.01255 0.01276 1.73317 A5 1.67766 -0.00359 0.00000 -0.05729 -0.05714 1.62052 A6 1.99093 0.00051 0.00000 0.00371 0.00349 1.99442 A7 2.07873 -0.00123 0.00000 -0.01340 -0.01368 2.06505 A8 2.06588 0.00058 0.00000 0.00963 0.00974 2.07562 A9 2.06635 0.00030 0.00000 0.00971 0.00976 2.07611 A10 1.84034 0.00055 0.00000 -0.01364 -0.01408 1.82627 A11 2.07004 -0.00053 0.00000 -0.00287 -0.00270 2.06734 A12 2.08114 -0.00103 0.00000 -0.00352 -0.00353 2.07760 A13 1.77525 0.00213 0.00000 0.01634 0.01646 1.79170 A14 1.59922 -0.00088 0.00000 0.00253 0.00266 1.60188 A15 1.98487 0.00054 0.00000 0.00423 0.00413 1.98900 A16 1.77993 0.00232 0.00000 0.00034 -0.00015 1.77977 A17 1.61831 0.00116 0.00000 0.05727 0.05788 1.67619 A18 1.75890 -0.00045 0.00000 -0.03730 -0.03681 1.72209 A19 2.07506 -0.00134 0.00000 -0.03475 -0.03505 2.04002 A20 2.10402 -0.00113 0.00000 0.01384 0.01364 2.11767 A21 1.98850 0.00096 0.00000 0.01132 0.01179 2.00029 A22 2.14079 -0.00245 0.00000 -0.03375 -0.03407 2.10672 A23 2.03601 0.00114 0.00000 0.01759 0.01754 2.05356 A24 2.03955 0.00045 0.00000 0.00860 0.00864 2.04820 A25 1.80947 0.00053 0.00000 -0.01235 -0.01271 1.79676 A26 1.54224 0.00255 0.00000 0.08162 0.08240 1.62464 A27 1.81095 -0.00005 0.00000 -0.04497 -0.04437 1.76658 A28 2.14303 -0.00266 0.00000 -0.03748 -0.03787 2.10517 A29 2.03796 0.00035 0.00000 0.01979 0.01913 2.05709 A30 1.98633 0.00072 0.00000 0.00398 0.00482 1.99115 D1 1.22788 -0.00196 0.00000 0.03017 0.02986 1.25773 D2 -1.50856 -0.00111 0.00000 0.01199 0.01175 -1.49681 D3 3.13650 0.00066 0.00000 0.04482 0.04465 -3.10203 D4 0.40006 0.00151 0.00000 0.02664 0.02655 0.42661 D5 -0.57981 0.00068 0.00000 0.08937 0.08950 -0.49031 D6 2.96694 0.00153 0.00000 0.07120 0.07139 3.03833 D7 -0.27710 0.00078 0.00000 -0.02248 -0.02254 -0.29964 D8 -2.43097 0.00278 0.00000 -0.00431 -0.00484 -2.43582 D9 1.86030 0.00139 0.00000 -0.02576 -0.02526 1.83504 D10 -2.48201 0.00108 0.00000 -0.02480 -0.02483 -2.50684 D11 1.64731 0.00308 0.00000 -0.00663 -0.00713 1.64017 D12 -0.34460 0.00169 0.00000 -0.02807 -0.02755 -0.37215 D13 1.78475 0.00110 0.00000 -0.01851 -0.01840 1.76635 D14 -0.36912 0.00310 0.00000 -0.00034 -0.00070 -0.36982 D15 -2.36103 0.00170 0.00000 -0.02178 -0.02112 -2.38215 D16 -0.99162 0.00172 0.00000 0.00683 0.00681 -0.98481 D17 -2.96367 -0.00107 0.00000 -0.00251 -0.00245 -2.96612 D18 0.76875 0.00060 0.00000 0.00002 -0.00002 0.76874 D19 1.74471 0.00094 0.00000 0.02499 0.02492 1.76962 D20 -0.22734 -0.00185 0.00000 0.01565 0.01565 -0.21169 D21 -2.77810 -0.00018 0.00000 0.01818 0.01809 -2.76002 D22 -0.21624 -0.00046 0.00000 -0.04820 -0.04827 -0.26452 D23 1.88344 -0.00112 0.00000 -0.06854 -0.06821 1.81523 D24 -2.39278 0.00007 0.00000 -0.04887 -0.04911 -2.44189 D25 1.95444 0.00021 0.00000 -0.04965 -0.04980 1.90464 D26 -2.22906 -0.00046 0.00000 -0.06999 -0.06974 -2.29880 D27 -0.22210 0.00073 0.00000 -0.05032 -0.05064 -0.27274 D28 -2.32785 0.00082 0.00000 -0.04262 -0.04268 -2.37053 D29 -0.22816 0.00016 0.00000 -0.06296 -0.06262 -0.29079 D30 1.77880 0.00135 0.00000 -0.04329 -0.04352 1.73528 D31 1.21046 -0.00167 0.00000 0.04718 0.04685 1.25731 D32 -1.53397 0.00061 0.00000 0.06601 0.06591 -1.46806 D33 -0.53378 -0.00401 0.00000 -0.00998 -0.00982 -0.54360 D34 3.00497 -0.00173 0.00000 0.00885 0.00924 3.01422 D35 3.13590 -0.00109 0.00000 0.00719 0.00687 -3.14042 D36 0.39147 0.00119 0.00000 0.02603 0.02593 0.41740 D37 -0.97770 0.00146 0.00000 -0.01057 -0.01025 -0.98794 D38 0.71518 0.00409 0.00000 0.06952 0.06925 0.78443 D39 -2.95663 0.00100 0.00000 0.04280 0.04318 -2.91345 D40 1.76599 -0.00068 0.00000 -0.02757 -0.02733 1.73866 D41 -2.82432 0.00195 0.00000 0.05253 0.05217 -2.77215 D42 -0.21295 -0.00114 0.00000 0.02580 0.02610 -0.18685 Item Value Threshold Converged? Maximum Force 0.011855 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.148709 0.001800 NO RMS Displacement 0.045915 0.001200 NO Predicted change in Energy=-1.991951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518761 -2.655397 -0.128365 2 6 0 -1.398799 -1.591371 -0.091520 3 6 0 -0.939469 -0.342125 -0.489697 4 6 0 0.720688 0.030591 0.742508 5 6 0 0.559283 -0.918137 1.736224 6 6 0 0.784577 -2.260677 1.476225 7 1 0 -0.815956 -3.654065 0.131034 8 1 0 -2.259478 -1.649186 0.553761 9 1 0 -0.092097 -0.676806 2.554462 10 1 0 1.651216 -2.572898 0.924881 11 1 0 0.444985 -2.977202 2.202723 12 1 0 0.273398 -2.604256 -0.854518 13 1 0 -1.563831 0.514641 -0.309370 14 1 0 -0.340113 -0.265825 -1.377172 15 1 0 1.465218 -0.171658 -0.006558 16 1 0 0.549921 1.073379 0.933074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381295 0.000000 3 C 2.378819 1.389296 0.000000 4 C 3.083697 2.796175 2.100802 0.000000 5 C 2.767118 2.761880 2.744589 1.383332 0.000000 6 C 2.104568 2.770005 3.243150 2.406726 1.385918 7 H 1.073756 2.154981 3.371870 4.038796 3.457343 8 H 2.123170 1.077265 2.130643 3.426175 3.142939 9 H 3.360718 3.089518 3.177570 2.108129 1.073335 10 H 2.413490 3.361407 3.699868 2.770794 2.142156 11 H 2.542899 3.253248 4.013660 3.354856 2.114340 12 H 1.075839 2.098653 2.592562 3.113355 3.104299 13 H 3.342764 2.123671 1.075358 2.561206 3.277944 14 H 2.702126 2.128565 1.073621 2.388766 3.305701 15 H 3.181189 3.197717 2.458658 1.075327 2.101247 16 H 4.021505 3.456617 2.499242 1.073724 2.147388 6 7 8 9 10 6 C 0.000000 7 H 2.512524 0.000000 8 H 3.239002 2.506391 0.000000 9 H 2.107083 3.906539 3.105780 0.000000 10 H 1.073557 2.808211 4.035406 3.047924 0.000000 11 H 1.075421 2.517938 3.434651 2.388305 1.803145 12 H 2.410749 1.805576 3.051372 3.933166 2.250694 13 H 4.050402 4.258096 2.431269 3.433231 4.625234 14 H 3.658720 3.739155 3.053875 3.960828 3.819348 15 H 2.650644 4.165314 4.046036 3.039609 2.582271 16 H 3.386149 4.985742 3.930517 2.470675 3.808971 11 12 13 14 15 11 H 0.000000 12 H 3.084680 0.000000 13 H 4.747517 3.660617 0.000000 14 H 4.558902 2.473423 1.801892 0.000000 15 H 3.713875 2.838486 3.120550 2.268627 0.000000 16 H 4.246201 4.098409 2.514717 2.814758 1.808534 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 0.776159 1.321257 -0.318741 2 6 0 1.354949 0.310414 0.423671 3 6 0 1.274636 -0.990122 -0.058302 4 6 0 -0.782408 -1.339534 -0.302943 5 6 0 -1.338172 -0.302021 0.423902 6 6 0 -1.286052 1.000052 -0.047967 7 1 0 0.831398 2.352314 -0.024086 8 1 0 1.521705 0.467071 1.476358 9 1 0 -1.449022 -0.438803 1.482699 10 1 0 -1.513883 1.219348 -1.073895 11 1 0 -1.533259 1.792631 0.635580 12 1 0 0.715051 1.167779 -1.381822 13 1 0 1.575213 -1.795410 0.587886 14 1 0 1.463521 -1.172689 -1.099289 15 1 0 -0.787431 -1.240433 -1.373682 16 1 0 -0.817968 -2.352082 0.052536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848097 3.8283766 2.4521387 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 230.1801826122 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000764 -0.005588 -0.009325 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724575. 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) = -231.598325265 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.003109996 -0.003448224 -0.001963481 2 6 0.005392995 -0.001566601 -0.004212469 3 6 -0.004763216 0.002358200 0.001577852 4 6 0.000785593 0.000541579 0.003642475 5 6 0.004144028 -0.000319230 -0.002917319 6 6 -0.003112290 0.000257770 0.005623692 7 1 -0.002108482 0.001013707 0.001743229 8 1 0.001533263 -0.000099140 -0.000808084 9 1 -0.001533712 0.001055188 0.001191160 10 1 -0.001454720 0.001487826 -0.004086258 11 1 0.003171389 -0.000271063 0.001081914 12 1 -0.000273640 -0.001794615 -0.000269492 13 1 0.000062813 0.000356292 -0.001260891 14 1 0.002694123 -0.000702336 0.001061086 15 1 -0.001162844 0.001520789 -0.002399444 16 1 -0.000265304 -0.000390142 0.001996030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623692 RMS 0.002341284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006013544 RMS 0.001640450 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19497 0.00466 0.01348 0.01698 0.02032 Eigenvalues --- 0.02219 0.02391 0.02718 0.02875 0.02936 Eigenvalues --- 0.03233 0.04643 0.05358 0.05613 0.05754 Eigenvalues --- 0.05935 0.06332 0.06777 0.07095 0.07218 Eigenvalues --- 0.07856 0.08185 0.09729 0.11997 0.13989 Eigenvalues --- 0.15068 0.19237 0.30086 0.35782 0.36224 Eigenvalues --- 0.38011 0.38166 0.38235 0.38475 0.38645 Eigenvalues --- 0.38780 0.38909 0.38949 0.39948 0.41156 Eigenvalues --- 0.45668 0.670231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.61296 -0.53520 -0.23283 -0.23220 0.20921 R13 D17 D42 D35 D4 1 0.20518 0.10378 -0.10151 -0.10010 0.09917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06417 0.20921 -0.00101 -0.19497 2 R2 -0.57878 -0.53520 0.00141 0.00466 3 R3 0.00415 -0.00282 0.00162 0.01348 4 R4 0.00345 -0.00340 0.00076 0.01698 5 R5 -0.06593 -0.23220 -0.00074 0.02032 6 R6 0.00000 0.00252 -0.00002 0.02219 7 R7 0.57724 0.61296 0.00039 0.02391 8 R8 -0.00417 0.00091 -0.00070 0.02718 9 R9 -0.00347 0.00361 -0.00078 0.02875 10 R10 -0.06415 -0.23283 -0.00104 0.02936 11 R11 -0.00347 0.00359 0.00148 0.03233 12 R12 -0.00418 0.00095 -0.00227 0.04643 13 R13 0.06573 0.20518 -0.00069 0.05358 14 R14 -0.00001 0.00333 0.00016 0.05613 15 R15 0.00344 -0.00322 -0.00065 0.05754 16 R16 0.00415 -0.00273 0.00076 0.05935 17 A1 0.10839 0.09792 0.00137 0.06332 18 A2 -0.04937 -0.03295 0.00163 0.06777 19 A3 -0.01628 -0.03046 0.00088 0.07095 20 A4 0.04352 -0.01041 -0.00281 0.07218 21 A5 0.01009 0.02839 0.00034 0.07856 22 A6 -0.01830 0.00424 -0.00265 0.08185 23 A7 0.01716 0.01920 0.00135 0.09729 24 A8 -0.01871 -0.01295 -0.00020 0.11997 25 A9 0.00156 -0.00926 -0.00261 0.13989 26 A10 -0.10497 -0.08863 -0.00359 0.15068 27 A11 0.04560 0.03499 0.00463 0.19237 28 A12 0.02798 0.03527 -0.00045 0.30086 29 A13 -0.04560 -0.00783 0.00313 0.35782 30 A14 -0.01301 -0.01818 0.00498 0.36224 31 A15 0.02110 -0.00417 0.00018 0.38011 32 A16 -0.10728 -0.09209 0.00033 0.38166 33 A17 -0.01030 -0.01968 -0.00039 0.38235 34 A18 -0.04596 0.00027 0.00006 0.38475 35 A19 0.01980 0.02792 0.00041 0.38645 36 A20 0.04709 0.03674 -0.00027 0.38780 37 A21 0.02033 -0.00580 0.00046 0.38909 38 A22 -0.01718 -0.01218 0.00060 0.38949 39 A23 0.01848 0.01222 0.00179 0.39948 40 A24 -0.00179 -0.00243 0.00139 0.41156 41 A25 0.10670 0.08578 0.00418 0.45668 42 A26 0.00963 0.01711 0.00985 0.67023 43 A27 0.04665 0.00356 0.000001000.00000 44 A28 -0.02782 -0.03391 0.000001000.00000 45 A29 -0.04049 -0.02670 0.000001000.00000 46 A30 -0.01986 0.00268 0.000001000.00000 47 D1 0.05188 0.04367 0.000001000.00000 48 D2 0.05144 0.05406 0.000001000.00000 49 D3 0.16589 0.08877 0.000001000.00000 50 D4 0.16545 0.09917 0.000001000.00000 51 D5 -0.01467 -0.03376 0.000001000.00000 52 D6 -0.01510 -0.02337 0.000001000.00000 53 D7 -0.01035 -0.00514 0.000001000.00000 54 D8 -0.00653 0.00715 0.000001000.00000 55 D9 0.00443 -0.00034 0.000001000.00000 56 D10 -0.01532 -0.00177 0.000001000.00000 57 D11 -0.01150 0.01052 0.000001000.00000 58 D12 -0.00053 0.00303 0.000001000.00000 59 D13 -0.00442 -0.01053 0.000001000.00000 60 D14 -0.00060 0.00176 0.000001000.00000 61 D15 0.01036 -0.00574 0.000001000.00000 62 D16 0.06051 0.04975 0.000001000.00000 63 D17 0.16777 0.10378 0.000001000.00000 64 D18 -0.00916 -0.01342 0.000001000.00000 65 D19 0.05637 0.03852 0.000001000.00000 66 D20 0.16363 0.09255 0.000001000.00000 67 D21 -0.01330 -0.02465 0.000001000.00000 68 D22 0.01236 0.01398 0.000001000.00000 69 D23 0.00436 0.01530 0.000001000.00000 70 D24 0.01416 0.00502 0.000001000.00000 71 D25 -0.00486 0.00987 0.000001000.00000 72 D26 -0.01287 0.01119 0.000001000.00000 73 D27 -0.00306 0.00092 0.000001000.00000 74 D28 0.00720 -0.00031 0.000001000.00000 75 D29 -0.00081 0.00101 0.000001000.00000 76 D30 0.00900 -0.00926 0.000001000.00000 77 D31 -0.05348 -0.05059 0.000001000.00000 78 D32 -0.05203 -0.04386 0.000001000.00000 79 D33 0.01310 0.01557 0.000001000.00000 80 D34 0.01455 0.02230 0.000001000.00000 81 D35 -0.16692 -0.10010 0.000001000.00000 82 D36 -0.16547 -0.09337 0.000001000.00000 83 D37 -0.05898 -0.04997 0.000001000.00000 84 D38 0.01229 0.01459 0.000001000.00000 85 D39 -0.16699 -0.09818 0.000001000.00000 86 D40 -0.05575 -0.05331 0.000001000.00000 87 D41 0.01551 0.01126 0.000001000.00000 88 D42 -0.16377 -0.10151 0.000001000.00000 RFO step: Lambda0=5.264149545D-06 Lambda=-1.64514991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03484237 RMS(Int)= 0.00061096 Iteration 2 RMS(Cart)= 0.00069444 RMS(Int)= 0.00013527 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61027 -0.00171 0.00000 0.00116 0.00121 2.61148 R2 3.97706 0.00292 0.00000 -0.05545 -0.05544 3.92161 R3 2.02910 0.00006 0.00000 0.00060 0.00060 2.02971 R4 2.03304 -0.00010 0.00000 0.00025 0.00025 2.03329 R5 2.62539 0.00166 0.00000 0.00476 0.00477 2.63016 R6 2.03574 -0.00170 0.00000 0.00104 0.00104 2.03677 R7 3.96994 0.00103 0.00000 -0.06156 -0.06158 3.90836 R8 2.03213 0.00004 0.00000 -0.00011 -0.00011 2.03202 R9 2.02885 0.00058 0.00000 0.00140 0.00140 2.03025 R10 2.61412 -0.00125 0.00000 0.00062 0.00062 2.61474 R11 2.03207 0.00058 0.00000 0.00055 0.00055 2.03262 R12 2.02904 0.00002 0.00000 0.00109 0.00109 2.03014 R13 2.61901 0.00056 0.00000 0.00628 0.00624 2.62525 R14 2.02831 0.00208 0.00000 0.00909 0.00909 2.03740 R15 2.02873 0.00049 0.00000 0.00147 0.00147 2.03020 R16 2.03225 -0.00009 0.00000 0.00036 0.00036 2.03261 A1 1.80261 -0.00208 0.00000 0.00315 0.00284 1.80545 A2 2.13372 -0.00020 0.00000 -0.00993 -0.00993 2.12379 A3 2.03813 0.00012 0.00000 0.00023 0.00011 2.03824 A4 1.73317 0.00215 0.00000 0.00232 0.00250 1.73567 A5 1.62052 -0.00028 0.00000 0.01959 0.01961 1.64013 A6 1.99442 0.00022 0.00000 -0.00214 -0.00229 1.99213 A7 2.06505 0.00601 0.00000 0.00952 0.00929 2.07434 A8 2.07562 -0.00267 0.00000 -0.00603 -0.00596 2.06967 A9 2.07611 -0.00339 0.00000 -0.00739 -0.00732 2.06880 A10 1.82627 -0.00039 0.00000 0.01195 0.01154 1.83781 A11 2.06734 0.00025 0.00000 0.00206 0.00220 2.06954 A12 2.07760 0.00028 0.00000 0.00495 0.00495 2.08255 A13 1.79170 0.00081 0.00000 -0.01621 -0.01604 1.77567 A14 1.60188 -0.00171 0.00000 -0.00268 -0.00263 1.59924 A15 1.98900 0.00017 0.00000 -0.00363 -0.00373 1.98528 A16 1.77977 0.00014 0.00000 0.01054 0.01019 1.78996 A17 1.67619 -0.00329 0.00000 -0.00719 -0.00727 1.66892 A18 1.72209 0.00239 0.00000 0.00929 0.00962 1.73172 A19 2.04002 0.00192 0.00000 0.01757 0.01761 2.05763 A20 2.11767 -0.00159 0.00000 -0.01909 -0.01910 2.09857 A21 2.00029 0.00000 0.00000 -0.00520 -0.00521 1.99508 A22 2.10672 0.00383 0.00000 0.00532 0.00510 2.11182 A23 2.05356 -0.00210 0.00000 -0.00758 -0.00748 2.04608 A24 2.04820 -0.00175 0.00000 -0.00081 -0.00077 2.04743 A25 1.79676 0.00148 0.00000 0.01742 0.01695 1.81371 A26 1.62464 -0.00373 0.00000 -0.00937 -0.00913 1.61552 A27 1.76658 0.00227 0.00000 0.02325 0.02349 1.79007 A28 2.10517 0.00054 0.00000 -0.00337 -0.00339 2.10178 A29 2.05709 -0.00110 0.00000 -0.01154 -0.01188 2.04522 A30 1.99115 0.00056 0.00000 -0.00171 -0.00182 1.98932 D1 1.25773 -0.00273 0.00000 -0.03381 -0.03394 1.22379 D2 -1.49681 -0.00186 0.00000 -0.02132 -0.02136 -1.51817 D3 -3.10203 -0.00165 0.00000 -0.03327 -0.03341 -3.13544 D4 0.42661 -0.00078 0.00000 -0.02078 -0.02083 0.40578 D5 -0.49031 -0.00128 0.00000 -0.05851 -0.05851 -0.54882 D6 3.03833 -0.00041 0.00000 -0.04602 -0.04594 2.99239 D7 -0.29964 0.00116 0.00000 0.04203 0.04190 -0.25774 D8 -2.43582 0.00143 0.00000 0.04478 0.04477 -2.39105 D9 1.83504 0.00142 0.00000 0.04527 0.04538 1.88042 D10 -2.50684 0.00128 0.00000 0.05076 0.05066 -2.45618 D11 1.64017 0.00154 0.00000 0.05351 0.05353 1.69370 D12 -0.37215 0.00153 0.00000 0.05400 0.05414 -0.31802 D13 1.76635 0.00082 0.00000 0.04864 0.04852 1.81487 D14 -0.36982 0.00109 0.00000 0.05139 0.05139 -0.31844 D15 -2.38215 0.00108 0.00000 0.05188 0.05199 -2.33016 D16 -0.98481 0.00092 0.00000 -0.01169 -0.01159 -0.99640 D17 -2.96612 0.00006 0.00000 -0.00090 -0.00080 -2.96692 D18 0.76874 -0.00127 0.00000 -0.00576 -0.00576 0.76298 D19 1.76962 0.00022 0.00000 -0.02388 -0.02386 1.74577 D20 -0.21169 -0.00065 0.00000 -0.01309 -0.01306 -0.22475 D21 -2.76002 -0.00197 0.00000 -0.01795 -0.01802 -2.77804 D22 -0.26452 -0.00045 0.00000 0.04232 0.04235 -0.22217 D23 1.81523 0.00060 0.00000 0.06111 0.06109 1.87632 D24 -2.44189 0.00034 0.00000 0.05595 0.05591 -2.38598 D25 1.90464 0.00003 0.00000 0.04240 0.04239 1.94703 D26 -2.29880 0.00109 0.00000 0.06120 0.06113 -2.23767 D27 -0.27274 0.00082 0.00000 0.05604 0.05596 -0.21678 D28 -2.37053 -0.00012 0.00000 0.03569 0.03575 -2.33478 D29 -0.29079 0.00093 0.00000 0.05449 0.05449 -0.23629 D30 1.73528 0.00067 0.00000 0.04932 0.04932 1.78460 D31 1.25731 -0.00316 0.00000 -0.04154 -0.04167 1.21564 D32 -1.46806 -0.00263 0.00000 -0.03313 -0.03316 -1.50121 D33 -0.54360 -0.00004 0.00000 -0.04505 -0.04514 -0.58874 D34 3.01422 0.00049 0.00000 -0.03664 -0.03663 2.97759 D35 -3.14042 -0.00076 0.00000 -0.03055 -0.03076 3.11201 D36 0.41740 -0.00023 0.00000 -0.02214 -0.02224 0.39516 D37 -0.98794 0.00206 0.00000 -0.00106 -0.00105 -0.98900 D38 0.78443 -0.00132 0.00000 -0.00230 -0.00237 0.78207 D39 -2.91345 -0.00117 0.00000 -0.03550 -0.03526 -2.94871 D40 1.73866 0.00144 0.00000 -0.01101 -0.01112 1.72754 D41 -2.77215 -0.00194 0.00000 -0.01225 -0.01243 -2.78457 D42 -0.18685 -0.00179 0.00000 -0.04545 -0.04532 -0.23217 Item Value Threshold Converged? Maximum Force 0.006014 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.120699 0.001800 NO RMS Displacement 0.034751 0.001200 NO Predicted change in Energy=-8.866030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526399 -2.670995 -0.110197 2 6 0 -1.387891 -1.590528 -0.097353 3 6 0 -0.909346 -0.345271 -0.494200 4 6 0 0.697205 0.043444 0.748946 5 6 0 0.558767 -0.922142 1.730266 6 6 0 0.780690 -2.264487 1.449560 7 1 0 -0.848872 -3.653128 0.181459 8 1 0 -2.253824 -1.629038 0.543242 9 1 0 -0.086690 -0.690935 2.562331 10 1 0 1.636754 -2.565744 0.874590 11 1 0 0.482637 -2.978527 2.196721 12 1 0 0.246670 -2.665816 -0.858559 13 1 0 -1.527200 0.519352 -0.330040 14 1 0 -0.289236 -0.274202 -1.368651 15 1 0 1.451302 -0.107787 -0.002996 16 1 0 0.496216 1.074813 0.972572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381934 0.000000 3 C 2.388116 1.391818 0.000000 4 C 3.098954 2.780956 2.068217 0.000000 5 C 2.761046 2.752528 2.726974 1.383659 0.000000 6 C 2.075228 2.747709 3.212136 2.413374 1.389221 7 H 1.074075 2.150022 3.376698 4.046855 3.440717 8 H 2.120531 1.077814 2.128841 3.398247 3.133591 9 H 3.355053 3.094561 3.184121 2.107646 1.078148 10 H 2.379099 3.323281 3.645095 2.776041 2.143750 11 H 2.536652 3.269281 4.014065 3.357738 2.109999 12 H 1.075969 2.099398 2.618026 3.182317 3.136849 13 H 3.350858 2.127239 1.075297 2.517673 3.267113 14 H 2.717456 2.134468 1.074361 2.357579 3.277533 15 H 3.239264 3.204441 2.422879 1.075616 2.112816 16 H 4.031031 3.434915 2.478642 1.074303 2.136784 6 7 8 9 10 6 C 0.000000 7 H 2.488348 0.000000 8 H 3.230090 2.490324 0.000000 9 H 2.113450 3.876087 3.106964 0.000000 10 H 1.074333 2.800208 4.015445 3.055100 0.000000 11 H 1.075611 2.507844 3.470351 2.385557 1.802888 12 H 2.402844 1.804615 3.048348 3.964060 2.223994 13 H 4.030272 4.258092 2.430264 3.450459 4.580344 14 H 3.612241 3.759411 3.057862 3.958194 3.740686 15 H 2.685329 4.230161 4.042343 3.047357 2.616506 16 H 3.385169 4.978810 3.880445 2.446422 3.816293 11 12 13 14 15 11 H 0.000000 12 H 3.080294 0.000000 13 H 4.760160 3.683917 0.000000 14 H 4.541039 2.503439 1.800276 0.000000 15 H 3.744091 2.954088 3.061329 2.218599 0.000000 16 H 4.234182 4.172244 2.469726 2.813912 1.806230 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 0.838725 1.295813 -0.294519 2 6 0 1.362092 0.236143 0.421672 3 6 0 1.202339 -1.054221 -0.074915 4 6 0 -0.839354 -1.309462 -0.284341 5 6 0 -1.350679 -0.229930 0.413994 6 6 0 -1.211246 1.065304 -0.068563 7 1 0 0.940381 2.310216 0.043549 8 1 0 1.536522 0.363488 1.477627 9 1 0 -1.487451 -0.349820 1.476690 10 1 0 -1.398482 1.283286 -1.103753 11 1 0 -1.464737 1.868744 0.600141 12 1 0 0.808153 1.189633 -1.364799 13 1 0 1.462920 -1.884398 0.556881 14 1 0 1.363705 -1.239166 -1.120863 15 1 0 -0.841990 -1.260598 -1.358843 16 1 0 -0.930281 -2.303274 0.113400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606859 3.8970552 2.4626970 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 230.5904238263 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.000418 0.002014 0.026060 Ang= -3.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724606. 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) = -231.599383619 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.004124387 -0.002944766 -0.003266731 2 6 0.002948608 0.001351381 -0.004751016 3 6 -0.005887230 0.000684303 0.000244514 4 6 0.001799922 0.001473975 0.004700789 5 6 0.003631201 -0.001819619 -0.000855657 6 6 0.000156145 0.003076852 0.007843091 7 1 -0.002114579 0.000956667 0.000894753 8 1 0.001943394 0.000141914 -0.000485986 9 1 0.000517650 -0.000282653 -0.001311695 10 1 -0.001024086 0.001940879 -0.002544032 11 1 0.002000909 -0.001236885 -0.000389708 12 1 0.000547804 -0.001301977 0.000695346 13 1 -0.000959529 -0.000357498 -0.001722052 14 1 0.001171806 -0.001657377 0.000616009 15 1 -0.000940760 0.000161691 -0.000939518 16 1 0.000333133 -0.000186886 0.001271892 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843091 RMS 0.002346050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005323930 RMS 0.001351830 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19497 0.00220 0.01305 0.01690 0.02034 Eigenvalues --- 0.02206 0.02385 0.02708 0.02883 0.02979 Eigenvalues --- 0.03542 0.04709 0.05258 0.05561 0.05716 Eigenvalues --- 0.05928 0.06399 0.06738 0.07075 0.07125 Eigenvalues --- 0.07849 0.08237 0.09665 0.11965 0.13950 Eigenvalues --- 0.15081 0.19238 0.30081 0.35627 0.36212 Eigenvalues --- 0.38011 0.38166 0.38236 0.38472 0.38647 Eigenvalues --- 0.38781 0.38910 0.38949 0.39953 0.41223 Eigenvalues --- 0.45658 0.646521000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.61433 -0.53552 -0.23253 -0.23244 0.20831 R13 D17 D42 D35 D4 1 0.20574 0.10379 -0.10133 -0.09945 0.09866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06313 0.20831 0.00016 -0.19497 2 R2 -0.57913 -0.53552 0.00195 0.00220 3 R3 0.00416 -0.00281 0.00098 0.01305 4 R4 0.00346 -0.00343 0.00017 0.01690 5 R5 -0.06566 -0.23244 -0.00018 0.02034 6 R6 0.00000 0.00249 -0.00019 0.02206 7 R7 0.57888 0.61433 0.00008 0.02385 8 R8 -0.00416 0.00090 -0.00019 0.02708 9 R9 -0.00346 0.00361 0.00004 0.02883 10 R10 -0.06391 -0.23253 -0.00016 0.02979 11 R11 -0.00346 0.00357 -0.00009 0.03542 12 R12 -0.00416 0.00097 0.00008 0.04709 13 R13 0.06620 0.20574 -0.00084 0.05258 14 R14 0.00000 0.00329 -0.00040 0.05561 15 R15 0.00345 -0.00319 0.00031 0.05716 16 R16 0.00416 -0.00276 0.00019 0.05928 17 A1 0.10766 0.09609 0.00033 0.06399 18 A2 -0.04912 -0.03283 0.00051 0.06738 19 A3 -0.01950 -0.03258 0.00037 0.07075 20 A4 0.04495 -0.00838 -0.00036 0.07125 21 A5 0.01018 0.02791 -0.00017 0.07849 22 A6 -0.01971 0.00350 -0.00013 0.08237 23 A7 0.01366 0.01639 -0.00046 0.09665 24 A8 -0.01666 -0.01149 0.00000 0.11965 25 A9 0.00304 -0.00830 0.00018 0.13950 26 A10 -0.10577 -0.08927 -0.00038 0.15081 27 A11 0.04540 0.03492 -0.00012 0.19238 28 A12 0.02771 0.03517 -0.00052 0.30081 29 A13 -0.04567 -0.00793 0.00258 0.35627 30 A14 -0.01162 -0.01757 0.00143 0.36212 31 A15 0.02040 -0.00462 -0.00001 0.38011 32 A16 -0.10787 -0.09149 -0.00002 0.38166 33 A17 -0.00810 -0.01773 -0.00018 0.38236 34 A18 -0.04787 -0.00208 -0.00024 0.38472 35 A19 0.02096 0.02872 -0.00039 0.38647 36 A20 0.04786 0.03695 -0.00003 0.38781 37 A21 0.02063 -0.00529 0.00004 0.38910 38 A22 -0.01361 -0.00925 0.00007 0.38949 39 A23 0.01612 0.01017 -0.00122 0.39953 40 A24 -0.00274 -0.00347 0.00012 0.41223 41 A25 0.10726 0.08735 0.00211 0.45658 42 A26 0.00913 0.01640 0.01177 0.64652 43 A27 0.04792 0.00453 0.000001000.00000 44 A28 -0.02795 -0.03454 0.000001000.00000 45 A29 -0.04510 -0.02964 0.000001000.00000 46 A30 -0.02103 0.00177 0.000001000.00000 47 D1 0.05198 0.04231 0.000001000.00000 48 D2 0.05119 0.05345 0.000001000.00000 49 D3 0.16569 0.08752 0.000001000.00000 50 D4 0.16491 0.09866 0.000001000.00000 51 D5 -0.01391 -0.03331 0.000001000.00000 52 D6 -0.01470 -0.02217 0.000001000.00000 53 D7 -0.00924 -0.00374 0.000001000.00000 54 D8 -0.00523 0.00903 0.000001000.00000 55 D9 0.00671 0.00211 0.000001000.00000 56 D10 -0.01492 -0.00070 0.000001000.00000 57 D11 -0.01091 0.01207 0.000001000.00000 58 D12 0.00103 0.00515 0.000001000.00000 59 D13 -0.00390 -0.00904 0.000001000.00000 60 D14 0.00012 0.00373 0.000001000.00000 61 D15 0.01206 -0.00319 0.000001000.00000 62 D16 0.05892 0.04915 0.000001000.00000 63 D17 0.16705 0.10379 0.000001000.00000 64 D18 -0.01046 -0.01426 0.000001000.00000 65 D19 0.05517 0.03728 0.000001000.00000 66 D20 0.16331 0.09192 0.000001000.00000 67 D21 -0.01420 -0.02613 0.000001000.00000 68 D22 0.01096 0.01263 0.000001000.00000 69 D23 0.00419 0.01498 0.000001000.00000 70 D24 0.01461 0.00510 0.000001000.00000 71 D25 -0.00586 0.00909 0.000001000.00000 72 D26 -0.01263 0.01144 0.000001000.00000 73 D27 -0.00221 0.00156 0.000001000.00000 74 D28 0.00654 -0.00092 0.000001000.00000 75 D29 -0.00023 0.00144 0.000001000.00000 76 D30 0.01019 -0.00845 0.000001000.00000 77 D31 -0.05219 -0.04966 0.000001000.00000 78 D32 -0.05123 -0.04244 0.000001000.00000 79 D33 0.01439 0.01579 0.000001000.00000 80 D34 0.01535 0.02302 0.000001000.00000 81 D35 -0.16514 -0.09945 0.000001000.00000 82 D36 -0.16418 -0.09222 0.000001000.00000 83 D37 -0.05845 -0.04858 0.000001000.00000 84 D38 0.01193 0.01528 0.000001000.00000 85 D39 -0.16584 -0.09728 0.000001000.00000 86 D40 -0.05502 -0.05263 0.000001000.00000 87 D41 0.01536 0.01123 0.000001000.00000 88 D42 -0.16241 -0.10133 0.000001000.00000 RFO step: Lambda0=1.309847085D-07 Lambda=-1.41520627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06599384 RMS(Int)= 0.00192740 Iteration 2 RMS(Cart)= 0.00236276 RMS(Int)= 0.00056154 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00056154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00076 0.00000 0.01875 0.01895 2.63043 R2 3.92161 0.00532 0.00000 -0.04580 -0.04601 3.87560 R3 2.02971 0.00000 0.00000 0.00069 0.00069 2.03040 R4 2.03329 -0.00010 0.00000 -0.00079 -0.00079 2.03250 R5 2.63016 -0.00173 0.00000 -0.00230 -0.00232 2.62784 R6 2.03677 -0.00186 0.00000 0.00249 0.00249 2.03927 R7 3.90836 0.00517 0.00000 -0.03862 -0.03845 3.86991 R8 2.03202 0.00000 0.00000 0.00043 0.00043 2.03245 R9 2.03025 0.00007 0.00000 0.00187 0.00187 2.03211 R10 2.61474 -0.00097 0.00000 0.00679 0.00695 2.62168 R11 2.03262 -0.00003 0.00000 -0.00012 -0.00012 2.03250 R12 2.03014 0.00002 0.00000 0.00047 0.00047 2.03061 R13 2.62525 -0.00215 0.00000 -0.01912 -0.01938 2.60587 R14 2.03740 -0.00138 0.00000 0.00082 0.00082 2.03823 R15 2.03020 0.00000 0.00000 0.00110 0.00110 2.03130 R16 2.03261 0.00000 0.00000 -0.00064 -0.00064 2.03197 A1 1.80545 -0.00026 0.00000 0.04202 0.04079 1.84624 A2 2.12379 -0.00037 0.00000 -0.02342 -0.02338 2.10041 A3 2.03824 0.00008 0.00000 0.00919 0.00914 2.04738 A4 1.73567 0.00132 0.00000 -0.00559 -0.00430 1.73137 A5 1.64013 -0.00117 0.00000 -0.00882 -0.00919 1.63094 A6 1.99213 0.00033 0.00000 -0.00088 -0.00110 1.99104 A7 2.07434 0.00341 0.00000 -0.01209 -0.01343 2.06091 A8 2.06967 -0.00160 0.00000 -0.00408 -0.00371 2.06595 A9 2.06880 -0.00190 0.00000 0.00126 0.00116 2.06996 A10 1.83781 -0.00065 0.00000 0.00881 0.00723 1.84504 A11 2.06954 -0.00022 0.00000 -0.00233 -0.00221 2.06733 A12 2.08255 -0.00045 0.00000 -0.03233 -0.03300 2.04955 A13 1.77567 0.00193 0.00000 0.00454 0.00509 1.78076 A14 1.59924 -0.00077 0.00000 0.04515 0.04623 1.64548 A15 1.98528 0.00042 0.00000 0.00225 0.00127 1.98654 A16 1.78996 0.00089 0.00000 0.01375 0.01216 1.80212 A17 1.66892 -0.00219 0.00000 0.01140 0.01149 1.68041 A18 1.73172 0.00139 0.00000 0.00177 0.00271 1.73442 A19 2.05763 0.00025 0.00000 0.01087 0.01097 2.06860 A20 2.09857 -0.00062 0.00000 -0.02225 -0.02223 2.07634 A21 1.99508 0.00027 0.00000 -0.00260 -0.00281 1.99227 A22 2.11182 0.00218 0.00000 0.00779 0.00694 2.11876 A23 2.04608 -0.00112 0.00000 -0.00953 -0.00921 2.03687 A24 2.04743 -0.00121 0.00000 -0.00193 -0.00165 2.04578 A25 1.81371 0.00058 0.00000 -0.01411 -0.01616 1.79755 A26 1.61552 -0.00227 0.00000 0.02150 0.02212 1.63764 A27 1.79007 0.00107 0.00000 -0.03714 -0.03582 1.75425 A28 2.10178 0.00003 0.00000 -0.00679 -0.00665 2.09513 A29 2.04522 -0.00002 0.00000 0.02922 0.02916 2.07437 A30 1.98932 0.00031 0.00000 -0.00696 -0.00706 1.98226 D1 1.22379 -0.00186 0.00000 -0.06247 -0.06322 1.16057 D2 -1.51817 -0.00117 0.00000 -0.02239 -0.02283 -1.54101 D3 -3.13544 -0.00055 0.00000 -0.04952 -0.05029 3.09746 D4 0.40578 0.00014 0.00000 -0.00945 -0.00990 0.39588 D5 -0.54882 -0.00036 0.00000 -0.07902 -0.07933 -0.62815 D6 2.99239 0.00033 0.00000 -0.03895 -0.03894 2.95346 D7 -0.25774 0.00097 0.00000 0.09935 0.09922 -0.15852 D8 -2.39105 0.00155 0.00000 0.10253 0.10268 -2.28837 D9 1.88042 0.00167 0.00000 0.10973 0.11003 1.99045 D10 -2.45618 0.00093 0.00000 0.11141 0.11106 -2.34512 D11 1.69370 0.00150 0.00000 0.11459 0.11452 1.80822 D12 -0.31802 0.00162 0.00000 0.12179 0.12187 -0.19614 D13 1.81487 0.00064 0.00000 0.11509 0.11477 1.92964 D14 -0.31844 0.00121 0.00000 0.11828 0.11823 -0.20021 D15 -2.33016 0.00133 0.00000 0.12548 0.12558 -2.20457 D16 -0.99640 0.00125 0.00000 -0.01716 -0.01700 -1.01340 D17 -2.96692 -0.00059 0.00000 -0.02785 -0.02735 -2.99427 D18 0.76298 -0.00026 0.00000 0.03051 0.02993 0.79291 D19 1.74577 0.00063 0.00000 -0.05844 -0.05862 1.68715 D20 -0.22475 -0.00121 0.00000 -0.06913 -0.06897 -0.29372 D21 -2.77804 -0.00088 0.00000 -0.01077 -0.01168 -2.78972 D22 -0.22217 0.00012 0.00000 0.09739 0.09726 -0.12491 D23 1.87632 -0.00009 0.00000 0.11578 0.11578 1.99210 D24 -2.38598 -0.00005 0.00000 0.11603 0.11608 -2.26990 D25 1.94703 0.00049 0.00000 0.10077 0.10043 2.04746 D26 -2.23767 0.00028 0.00000 0.11916 0.11894 -2.11872 D27 -0.21678 0.00033 0.00000 0.11941 0.11924 -0.09754 D28 -2.33478 0.00098 0.00000 0.11458 0.11439 -2.22039 D29 -0.23629 0.00077 0.00000 0.13296 0.13290 -0.10339 D30 1.78460 0.00082 0.00000 0.13322 0.13320 1.91780 D31 1.21564 -0.00220 0.00000 -0.02399 -0.02452 1.19112 D32 -1.50121 -0.00150 0.00000 -0.01388 -0.01396 -1.51517 D33 -0.58874 -0.00023 0.00000 -0.04957 -0.04974 -0.63848 D34 2.97759 0.00047 0.00000 -0.03946 -0.03918 2.93841 D35 3.11201 -0.00014 0.00000 -0.02193 -0.02261 3.08940 D36 0.39516 0.00057 0.00000 -0.01182 -0.01204 0.38311 D37 -0.98900 0.00179 0.00000 -0.05822 -0.05775 -1.04675 D38 0.78207 -0.00059 0.00000 -0.04373 -0.04376 0.73830 D39 -2.94871 0.00011 0.00000 -0.01756 -0.01668 -2.96539 D40 1.72754 0.00110 0.00000 -0.07010 -0.07011 1.65743 D41 -2.78457 -0.00127 0.00000 -0.05561 -0.05613 -2.84070 D42 -0.23217 -0.00057 0.00000 -0.02944 -0.02905 -0.26121 Item Value Threshold Converged? Maximum Force 0.005324 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.203282 0.001800 NO RMS Displacement 0.065815 0.001200 NO Predicted change in Energy=-9.340886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547662 -2.667409 -0.062538 2 6 0 -1.397570 -1.565800 -0.103524 3 6 0 -0.870059 -0.347042 -0.515961 4 6 0 0.669186 0.055816 0.773301 5 6 0 0.556960 -0.946643 1.725759 6 6 0 0.816291 -2.264920 1.415209 7 1 0 -0.906604 -3.617137 0.289031 8 1 0 -2.264110 -1.562496 0.539612 9 1 0 -0.107745 -0.756456 2.553609 10 1 0 1.662636 -2.516963 0.802333 11 1 0 0.561172 -3.026334 2.130310 12 1 0 0.204994 -2.738637 -0.827553 13 1 0 -1.479496 0.533908 -0.419695 14 1 0 -0.244040 -0.348652 -1.390302 15 1 0 1.455808 -0.015151 0.043229 16 1 0 0.411021 1.062924 1.044870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391964 0.000000 3 C 2.386134 1.390591 0.000000 4 C 3.097628 2.769466 2.047868 0.000000 5 C 2.716473 2.747693 2.724190 1.387334 0.000000 6 C 2.050878 2.774256 3.201788 2.412364 1.378965 7 H 1.074441 2.145491 3.367918 4.025943 3.367156 8 H 2.128288 1.079133 2.129541 3.358239 3.121643 9 H 3.269479 3.062523 3.189201 2.105446 1.078583 10 H 2.378246 3.330187 3.586223 2.758075 2.130995 11 H 2.483328 3.310565 4.028620 3.369391 2.118678 12 H 1.075553 2.113758 2.640559 3.253794 3.139191 13 H 3.353253 2.124959 1.075524 2.503726 3.307893 14 H 2.689196 2.113735 1.075348 2.383013 3.272465 15 H 3.325590 3.250817 2.415056 1.075554 2.122855 16 H 4.007593 3.391165 2.462795 1.074553 2.126797 6 7 8 9 10 6 C 0.000000 7 H 2.462749 0.000000 8 H 3.278558 2.475311 0.000000 9 H 2.103630 3.734968 3.058725 0.000000 10 H 1.074916 2.841629 4.049613 3.049689 0.000000 11 H 1.075271 2.427698 3.557438 2.403951 1.798946 12 H 2.372357 1.803933 3.057601 3.931807 2.197815 13 H 4.058441 4.249903 2.435323 3.519556 4.546884 14 H 3.559112 3.733918 3.046091 3.967280 3.625553 15 H 2.711599 4.314592 4.059367 3.048973 2.622609 16 H 3.372823 4.920406 3.782121 2.419825 3.800125 11 12 13 14 15 11 H 0.000000 12 H 2.993090 0.000000 13 H 4.831374 3.703161 0.000000 14 H 4.495893 2.496066 1.802037 0.000000 15 H 3.771406 3.120924 3.021882 2.248491 0.000000 16 H 4.233528 4.242673 2.449257 2.889933 1.804747 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 0.685554 1.375186 -0.253190 2 6 0 1.347951 0.350058 0.416069 3 6 0 1.290073 -0.929552 -0.125219 4 6 0 -0.701109 -1.394692 -0.237493 5 6 0 -1.312320 -0.337510 0.420902 6 6 0 -1.312451 0.935407 -0.109408 7 1 0 0.672330 2.369444 0.153873 8 1 0 1.516373 0.455116 1.476788 9 1 0 -1.412660 -0.425995 1.491155 10 1 0 -1.493751 1.081150 -1.158853 11 1 0 -1.649606 1.752543 0.502818 12 1 0 0.682060 1.341069 -1.328195 13 1 0 1.679337 -1.748576 0.453077 14 1 0 1.455201 -1.027810 -1.183260 15 1 0 -0.753299 -1.430144 -1.311194 16 1 0 -0.682174 -2.360178 0.233826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697478 3.9335499 2.4699531 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 230.9771796590 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998772 0.000612 -0.003295 -0.049432 Ang= 5.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724608. 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) = -231.599652982 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 -0.013346237 -0.001444368 -0.006703395 2 6 0.009350418 -0.007170968 0.001513823 3 6 -0.007448746 0.001121031 -0.004205195 4 6 0.000851861 0.002531844 0.005099720 5 6 0.002278790 0.005436875 0.002125310 6 6 0.002224090 -0.003595089 0.004797928 7 1 -0.001601073 0.000211819 -0.000567617 8 1 0.002383779 -0.000222676 -0.001270799 9 1 0.000841536 -0.000389114 -0.001079717 10 1 -0.001198327 0.001881753 -0.002248477 11 1 0.002097417 0.001126976 0.001654733 12 1 0.000205368 -0.000140655 0.000378591 13 1 0.000062567 0.000152053 -0.001174338 14 1 0.003248990 0.001086850 0.002147796 15 1 -0.001098558 -0.000870564 -0.001107397 16 1 0.001148124 0.000284233 0.000639034 ------------------------------------------------------------------- Cartesian Forces: Max 0.013346237 RMS 0.003558204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008928560 RMS 0.002052082 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19595 -0.00194 0.00909 0.01550 0.01939 Eigenvalues --- 0.02063 0.02281 0.02709 0.02894 0.03049 Eigenvalues --- 0.04116 0.04599 0.05223 0.05693 0.05796 Eigenvalues --- 0.06057 0.06250 0.06852 0.06975 0.07140 Eigenvalues --- 0.07814 0.08269 0.09687 0.11830 0.13980 Eigenvalues --- 0.15319 0.19328 0.30063 0.34807 0.36162 Eigenvalues --- 0.38012 0.38165 0.38238 0.38469 0.38663 Eigenvalues --- 0.38785 0.38911 0.38949 0.40093 0.41372 Eigenvalues --- 0.44698 0.547601000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60243 -0.54501 -0.23204 -0.23099 0.20889 R13 D17 D35 D20 D42 1 0.20691 0.10622 -0.10572 0.10250 -0.09913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06421 0.20889 -0.00348 -0.19595 2 R2 -0.58031 -0.54501 0.00438 -0.00194 3 R3 0.00414 -0.00283 -0.00406 0.00909 4 R4 0.00344 -0.00313 -0.00164 0.01550 5 R5 -0.06500 -0.23204 0.00083 0.01939 6 R6 0.00001 0.00318 0.00011 0.02063 7 R7 0.57797 0.60243 0.00061 0.02281 8 R8 -0.00417 0.00103 0.00007 0.02709 9 R9 -0.00347 0.00344 0.00014 0.02894 10 R10 -0.06422 -0.23099 0.00048 0.03049 11 R11 -0.00347 0.00374 0.00064 0.04116 12 R12 -0.00418 0.00113 0.00115 0.04599 13 R13 0.06475 0.20691 -0.00120 0.05223 14 R14 0.00001 0.00414 -0.00013 0.05693 15 R15 0.00344 -0.00319 -0.00099 0.05796 16 R16 0.00415 -0.00224 0.00139 0.06057 17 A1 0.10971 0.09478 -0.00012 0.06250 18 A2 -0.05061 -0.03042 -0.00128 0.06852 19 A3 -0.02279 -0.03697 -0.00114 0.06975 20 A4 0.04514 -0.00671 -0.00120 0.07140 21 A5 0.00939 0.02896 -0.00013 0.07814 22 A6 -0.02045 0.00125 -0.00159 0.08269 23 A7 0.00939 0.01068 0.00082 0.09687 24 A8 -0.01401 -0.00754 -0.00004 0.11830 25 A9 0.00454 -0.00389 0.00429 0.13980 26 A10 -0.10608 -0.08915 -0.00320 0.15319 27 A11 0.04980 0.03671 -0.00094 0.19328 28 A12 0.03054 0.04212 0.00069 0.30063 29 A13 -0.04678 -0.01096 0.00531 0.34807 30 A14 -0.01296 -0.02020 0.00069 0.36162 31 A15 0.02411 -0.00365 0.00035 0.38012 32 A16 -0.10737 -0.08903 0.00002 0.38165 33 A17 -0.00903 -0.01279 0.00028 0.38238 34 A18 -0.04838 -0.00563 -0.00007 0.38469 35 A19 0.02504 0.03132 0.00201 0.38663 36 A20 0.04713 0.03579 -0.00014 0.38785 37 A21 0.02193 -0.00591 -0.00021 0.38911 38 A22 -0.00967 -0.00661 0.00025 0.38949 39 A23 0.01429 0.00790 -0.00643 0.40093 40 A24 -0.00516 -0.00432 0.00052 0.41372 41 A25 0.10705 0.09070 0.00818 0.44698 42 A26 0.00861 0.02143 -0.01155 0.54760 43 A27 0.04658 0.00697 0.000001000.00000 44 A28 -0.02648 -0.03181 0.000001000.00000 45 A29 -0.04220 -0.03526 0.000001000.00000 46 A30 -0.01992 0.00217 0.000001000.00000 47 D1 0.05281 0.04541 0.000001000.00000 48 D2 0.05184 0.04821 0.000001000.00000 49 D3 0.16426 0.09053 0.000001000.00000 50 D4 0.16329 0.09332 0.000001000.00000 51 D5 -0.01409 -0.03033 0.000001000.00000 52 D6 -0.01506 -0.02754 0.000001000.00000 53 D7 -0.00544 -0.00598 0.000001000.00000 54 D8 -0.00424 0.00045 0.000001000.00000 55 D9 0.00681 -0.00795 0.000001000.00000 56 D10 -0.01363 -0.00679 0.000001000.00000 57 D11 -0.01243 -0.00036 0.000001000.00000 58 D12 -0.00138 -0.00876 0.000001000.00000 59 D13 -0.00108 -0.01311 0.000001000.00000 60 D14 0.00012 -0.00668 0.000001000.00000 61 D15 0.01117 -0.01508 0.000001000.00000 62 D16 0.05829 0.04874 0.000001000.00000 63 D17 0.16587 0.10622 0.000001000.00000 64 D18 -0.00841 -0.01168 0.000001000.00000 65 D19 0.05452 0.04502 0.000001000.00000 66 D20 0.16211 0.10250 0.000001000.00000 67 D21 -0.01218 -0.01540 0.000001000.00000 68 D22 0.00694 0.00758 0.000001000.00000 69 D23 0.00125 0.01226 0.000001000.00000 70 D24 0.01201 0.00200 0.000001000.00000 71 D25 -0.00737 0.00355 0.000001000.00000 72 D26 -0.01305 0.00824 0.000001000.00000 73 D27 -0.00230 -0.00203 0.000001000.00000 74 D28 0.00553 -0.00775 0.000001000.00000 75 D29 -0.00015 -0.00306 0.000001000.00000 76 D30 0.01060 -0.01333 0.000001000.00000 77 D31 -0.05597 -0.05530 0.000001000.00000 78 D32 -0.05362 -0.04679 0.000001000.00000 79 D33 0.01223 0.00354 0.000001000.00000 80 D34 0.01459 0.01206 0.000001000.00000 81 D35 -0.16594 -0.10572 0.000001000.00000 82 D36 -0.16359 -0.09720 0.000001000.00000 83 D37 -0.05610 -0.03986 0.000001000.00000 84 D38 0.01347 0.03281 0.000001000.00000 85 D39 -0.16610 -0.09346 0.000001000.00000 86 D40 -0.05387 -0.04553 0.000001000.00000 87 D41 0.01570 0.02714 0.000001000.00000 88 D42 -0.16386 -0.09913 0.000001000.00000 RFO step: Lambda0=6.186644932D-05 Lambda=-6.44833220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.09613130 RMS(Int)= 0.00882165 Iteration 2 RMS(Cart)= 0.00883398 RMS(Int)= 0.00169588 Iteration 3 RMS(Cart)= 0.00007220 RMS(Int)= 0.00169435 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00169435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 -0.00739 0.00000 -0.04511 -0.04326 2.58717 R2 3.87560 0.00893 0.00000 0.11908 0.11972 3.99531 R3 2.03040 0.00016 0.00000 -0.00052 -0.00052 2.02988 R4 2.03250 -0.00012 0.00000 -0.00221 -0.00221 2.03029 R5 2.62784 0.00329 0.00000 -0.00343 -0.00288 2.62496 R6 2.03927 -0.00267 0.00000 0.00433 0.00433 2.04360 R7 3.86991 0.00399 0.00000 0.10232 0.10161 3.97152 R8 2.03245 -0.00002 0.00000 -0.00510 -0.00510 2.02735 R9 2.03211 0.00014 0.00000 -0.00059 -0.00059 2.03153 R10 2.62168 -0.00122 0.00000 -0.02511 -0.02582 2.59586 R11 2.03250 0.00001 0.00000 -0.00207 -0.00207 2.03043 R12 2.03061 0.00015 0.00000 -0.00149 -0.00149 2.02912 R13 2.60587 0.00404 0.00000 0.04588 0.04433 2.65019 R14 2.03823 -0.00142 0.00000 0.00161 0.00161 2.03983 R15 2.03130 -0.00010 0.00000 -0.00085 -0.00085 2.03045 R16 2.03197 -0.00020 0.00000 -0.00623 -0.00623 2.02573 A1 1.84624 -0.00250 0.00000 -0.09044 -0.09010 1.75614 A2 2.10041 0.00014 0.00000 -0.00887 -0.00918 2.09123 A3 2.04738 -0.00015 0.00000 0.01731 0.01825 2.06563 A4 1.73137 0.00321 0.00000 0.02752 0.02537 1.75673 A5 1.63094 -0.00077 0.00000 0.04589 0.04677 1.67771 A6 1.99104 0.00008 0.00000 0.00558 0.00453 1.99557 A7 2.06091 0.00533 0.00000 0.07263 0.07175 2.13266 A8 2.06595 -0.00191 0.00000 -0.03099 -0.03132 2.03463 A9 2.06996 -0.00290 0.00000 -0.06697 -0.06644 2.00351 A10 1.84504 0.00026 0.00000 -0.03502 -0.03322 1.81182 A11 2.06733 0.00092 0.00000 0.05112 0.04646 2.11378 A12 2.04955 0.00042 0.00000 0.05065 0.04498 2.09453 A13 1.78076 -0.00017 0.00000 -0.08201 -0.08049 1.70027 A14 1.64548 -0.00220 0.00000 -0.06414 -0.06331 1.58217 A15 1.98654 -0.00014 0.00000 0.00835 0.00058 1.98713 A16 1.80212 -0.00004 0.00000 -0.03763 -0.03890 1.76322 A17 1.68041 -0.00310 0.00000 -0.02090 -0.02325 1.65716 A18 1.73442 0.00292 0.00000 -0.01500 -0.01178 1.72265 A19 2.06860 0.00096 0.00000 -0.01493 -0.01531 2.05329 A20 2.07634 -0.00100 0.00000 0.03997 0.03842 2.11476 A21 1.99227 0.00016 0.00000 0.01626 0.01547 2.00774 A22 2.11876 0.00172 0.00000 -0.03991 -0.04085 2.07791 A23 2.03687 -0.00032 0.00000 0.02833 0.02858 2.06545 A24 2.04578 -0.00160 0.00000 -0.00863 -0.00985 2.03593 A25 1.79755 0.00158 0.00000 0.01703 0.01226 1.80981 A26 1.63764 -0.00244 0.00000 -0.01568 -0.01330 1.62434 A27 1.75425 0.00205 0.00000 0.00414 0.00449 1.75874 A28 2.09513 -0.00008 0.00000 -0.06571 -0.06508 2.03004 A29 2.07437 -0.00155 0.00000 0.02152 0.02209 2.09646 A30 1.98226 0.00101 0.00000 0.04050 0.04022 2.02249 D1 1.16057 -0.00219 0.00000 0.00699 0.00764 1.16821 D2 -1.54101 -0.00271 0.00000 0.08479 0.08528 -1.45572 D3 3.09746 0.00014 0.00000 -0.02915 -0.02823 3.06923 D4 0.39588 -0.00038 0.00000 0.04865 0.04941 0.44530 D5 -0.62815 0.00027 0.00000 -0.00138 -0.00090 -0.62905 D6 2.95346 -0.00025 0.00000 0.07642 0.07674 3.03020 D7 -0.15852 0.00118 0.00000 0.13382 0.13445 -0.02408 D8 -2.28837 0.00168 0.00000 0.20395 0.20426 -2.08411 D9 1.99045 0.00088 0.00000 0.16529 0.16530 2.15575 D10 -2.34512 0.00054 0.00000 0.16704 0.16780 -2.17731 D11 1.80822 0.00103 0.00000 0.23717 0.23761 2.04584 D12 -0.19614 0.00024 0.00000 0.19851 0.19865 0.00251 D13 1.92964 0.00016 0.00000 0.14792 0.14768 2.07732 D14 -0.20021 0.00066 0.00000 0.21806 0.21749 0.01729 D15 -2.20457 -0.00013 0.00000 0.17939 0.17853 -2.02604 D16 -1.01340 -0.00085 0.00000 -0.12789 -0.12742 -1.14082 D17 -2.99427 -0.00132 0.00000 -0.02731 -0.02584 -3.02012 D18 0.79291 -0.00317 0.00000 -0.20497 -0.20682 0.58609 D19 1.68715 -0.00007 0.00000 -0.19657 -0.19560 1.49155 D20 -0.29372 -0.00054 0.00000 -0.09598 -0.09402 -0.38775 D21 -2.78972 -0.00239 0.00000 -0.27364 -0.27500 -3.06473 D22 -0.12491 -0.00101 0.00000 0.03448 0.03239 -0.09251 D23 1.99210 -0.00106 0.00000 0.00122 -0.00018 1.99192 D24 -2.26990 -0.00105 0.00000 0.01005 0.00832 -2.26158 D25 2.04746 0.00006 0.00000 0.03659 0.03559 2.08305 D26 -2.11872 0.00001 0.00000 0.00333 0.00302 -2.11570 D27 -0.09754 0.00003 0.00000 0.01216 0.01152 -0.08602 D28 -2.22039 -0.00072 0.00000 0.01272 0.01277 -2.20762 D29 -0.10339 -0.00077 0.00000 -0.02054 -0.01980 -0.12319 D30 1.91780 -0.00075 0.00000 -0.01171 -0.01130 1.90649 D31 1.19112 -0.00384 0.00000 0.02700 0.02342 1.21454 D32 -1.51517 -0.00291 0.00000 0.07923 0.07741 -1.43776 D33 -0.63848 -0.00046 0.00000 0.08142 0.07958 -0.55890 D34 2.93841 0.00047 0.00000 0.13364 0.13357 3.07198 D35 3.08940 -0.00074 0.00000 0.00110 -0.00152 3.08788 D36 0.38311 0.00020 0.00000 0.05332 0.05247 0.43558 D37 -1.04675 0.00160 0.00000 -0.13465 -0.13626 -1.18301 D38 0.73830 -0.00037 0.00000 -0.16649 -0.16755 0.57076 D39 -2.96539 -0.00129 0.00000 -0.16070 -0.16062 -3.12602 D40 1.65743 0.00097 0.00000 -0.17843 -0.18004 1.47739 D41 -2.84070 -0.00100 0.00000 -0.21027 -0.21132 -3.05203 D42 -0.26121 -0.00192 0.00000 -0.20448 -0.20440 -0.46562 Item Value Threshold Converged? Maximum Force 0.008929 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.328628 0.001800 NO RMS Displacement 0.099764 0.001200 NO Predicted change in Energy=-5.775434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609278 -2.731962 -0.080391 2 6 0 -1.356320 -1.584797 -0.097576 3 6 0 -0.846216 -0.376265 -0.554473 4 6 0 0.663453 0.087361 0.832189 5 6 0 0.498576 -0.923328 1.747770 6 6 0 0.834279 -2.234982 1.382181 7 1 0 -1.019399 -3.630158 0.342548 8 1 0 -2.124027 -1.496002 0.658876 9 1 0 -0.264884 -0.811445 2.502610 10 1 0 1.652610 -2.343060 0.694335 11 1 0 0.698967 -3.038787 2.078394 12 1 0 0.089501 -2.897782 -0.879463 13 1 0 -1.406506 0.533593 -0.458619 14 1 0 -0.130450 -0.363629 -1.356487 15 1 0 1.468735 -0.005321 0.126930 16 1 0 0.371739 1.095572 1.058864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369071 0.000000 3 C 2.414581 1.389068 0.000000 4 C 3.225094 2.782096 2.101638 0.000000 5 C 2.800120 2.698792 2.721776 1.373669 0.000000 6 C 2.114229 2.722342 3.166942 2.392687 1.402422 7 H 1.074166 2.119134 3.379713 4.109950 3.406732 8 H 2.090114 1.081424 2.087781 3.210471 2.896842 9 H 3.237112 2.924085 3.142147 2.111864 1.079432 10 H 2.422310 3.202459 3.416422 2.627619 2.111198 11 H 2.542833 3.327632 4.050753 3.365574 2.150496 12 H 1.074385 2.103729 2.709102 3.488589 3.311821 13 H 3.382673 2.149523 1.072825 2.479928 3.258851 14 H 2.732526 2.139828 1.075038 2.371493 3.216418 15 H 3.434486 3.244393 2.441497 1.074458 2.100255 16 H 4.112216 3.392333 2.500515 1.073764 2.136970 6 7 8 9 10 6 C 0.000000 7 H 2.542337 0.000000 8 H 3.133822 2.423817 0.000000 9 H 2.118957 3.630470 2.706361 0.000000 10 H 1.074467 2.986639 3.870627 3.048359 0.000000 11 H 1.071973 2.513098 3.516321 2.463742 1.819091 12 H 2.471645 1.805365 3.038286 3.989588 2.286453 13 H 4.009323 4.257763 2.425467 3.446927 4.354610 14 H 3.454412 3.787765 3.052590 3.887318 3.362041 15 H 2.636205 4.401903 3.925944 3.049447 2.412630 16 H 3.378027 4.978042 3.620096 2.475158 3.687507 11 12 13 14 15 11 H 0.000000 12 H 3.023284 0.000000 13 H 4.861209 3.766893 0.000000 14 H 4.432021 2.588023 1.799859 0.000000 15 H 3.688180 3.358786 2.983338 2.210499 0.000000 16 H 4.270767 4.447881 2.404315 2.866249 1.812145 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 1.398760 0.820176 -0.206091 2 6 0 1.291908 -0.394129 0.417127 3 6 0 0.611265 -1.461787 -0.154137 4 6 0 -1.385119 -0.808052 -0.217106 5 6 0 -1.290073 0.390706 0.446905 6 6 0 -0.616777 1.457338 -0.166084 7 1 0 1.876075 1.639451 0.298679 8 1 0 1.295318 -0.384907 1.498506 9 1 0 -1.300297 0.380858 1.526243 10 1 0 -0.681996 1.509093 -1.237319 11 1 0 -0.520066 2.395915 0.342686 12 1 0 1.503269 0.837493 -1.275241 13 1 0 0.442822 -2.368705 0.393660 14 1 0 0.614926 -1.592689 -1.221169 15 1 0 -1.439925 -0.780791 -1.289819 16 1 0 -1.849911 -1.661231 0.240085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478738 3.8946503 2.4561836 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 230.5637622273 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960729 -0.000502 0.006475 0.277414 Ang= -32.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724631. 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) = -231.597589411 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.005683744 -0.008388885 -0.000459200 2 6 -0.007371546 0.024370342 0.002336632 3 6 0.001392698 -0.003954405 -0.002898546 4 6 -0.000492803 0.003454452 0.002044870 5 6 0.002064461 -0.021839598 -0.001509974 6 6 -0.001217861 0.015277904 0.003793661 7 1 0.000224603 0.000511783 0.000978141 8 1 -0.003493909 -0.003407580 -0.006869970 9 1 0.006921461 0.002964619 0.002958660 10 1 0.001528939 -0.003583555 0.001347122 11 1 -0.000714812 -0.001073036 0.000037345 12 1 0.002722423 -0.000418616 0.001024096 13 1 -0.004457309 -0.002338171 -0.000733313 14 1 -0.002907958 -0.002785891 -0.002720564 15 1 -0.000035789 0.001705473 -0.000631679 16 1 0.000153657 -0.000494836 0.001302717 ------------------------------------------------------------------- Cartesian Forces: Max 0.024370342 RMS 0.006040714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013881590 RMS 0.003411047 Search for a saddle point. Step number 17 out of a maximum of 98 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 --- -0.19615 0.00252 0.01260 0.01843 0.01977 Eigenvalues --- 0.02063 0.02289 0.02741 0.02907 0.03084 Eigenvalues --- 0.04340 0.04603 0.05254 0.05748 0.05840 Eigenvalues --- 0.06062 0.06307 0.06895 0.07008 0.07275 Eigenvalues --- 0.07846 0.08305 0.09659 0.11571 0.14417 Eigenvalues --- 0.15710 0.19675 0.30229 0.35066 0.36179 Eigenvalues --- 0.38013 0.38166 0.38242 0.38476 0.38707 Eigenvalues --- 0.38784 0.38912 0.38950 0.40934 0.41376 Eigenvalues --- 0.45017 0.552381000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.60134 -0.53928 -0.23494 -0.22944 0.20900 R1 D17 D35 D42 D20 1 0.20746 0.11035 -0.10883 -0.10603 0.10377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06489 0.20746 0.00414 -0.19615 2 R2 -0.57631 -0.53928 -0.00063 0.00252 3 R3 0.00419 -0.00283 0.00190 0.01260 4 R4 0.00349 -0.00326 0.00373 0.01843 5 R5 -0.06702 -0.23494 0.00332 0.01977 6 R6 -0.00003 0.00341 0.00011 0.02063 7 R7 0.57954 0.60134 -0.00084 0.02289 8 R8 -0.00412 0.00088 -0.00124 0.02741 9 R9 -0.00343 0.00343 0.00029 0.02907 10 R10 -0.06232 -0.22944 0.00164 0.03084 11 R11 -0.00342 0.00370 0.00642 0.04340 12 R12 -0.00412 0.00108 0.00130 0.04603 13 R13 0.06535 0.20900 -0.00303 0.05254 14 R14 -0.00001 0.00430 0.00020 0.05748 15 R15 0.00349 -0.00325 0.00022 0.05840 16 R16 0.00420 -0.00246 -0.00089 0.06062 17 A1 0.10596 0.09218 0.00359 0.06307 18 A2 -0.04454 -0.02874 0.00105 0.06895 19 A3 -0.02296 -0.03581 0.00155 0.07008 20 A4 0.04758 -0.00526 0.00474 0.07275 21 A5 0.01007 0.02871 -0.00220 0.07846 22 A6 -0.02122 0.00183 -0.00200 0.08305 23 A7 0.00023 0.00409 -0.00002 0.09659 24 A8 -0.00919 -0.00419 0.00018 0.11571 25 A9 0.00927 -0.00239 -0.01219 0.14417 26 A10 -0.11112 -0.09605 0.01094 0.15710 27 A11 0.04035 0.03290 -0.00866 0.19675 28 A12 0.01753 0.03268 -0.00043 0.30229 29 A13 -0.04178 -0.00814 0.00273 0.35066 30 A14 -0.00598 -0.01631 0.00197 0.36179 31 A15 0.01429 -0.01147 0.00060 0.38013 32 A16 -0.10660 -0.08859 0.00004 0.38166 33 A17 -0.01138 -0.01638 -0.00041 0.38242 34 A18 -0.04393 -0.00225 0.00018 0.38476 35 A19 0.02172 0.02900 -0.00366 0.38707 36 A20 0.03973 0.03139 0.00060 0.38784 37 A21 0.01876 -0.00764 0.00054 0.38912 38 A22 0.00033 0.00084 -0.00010 0.38950 39 A23 0.01061 0.00558 0.02056 0.40934 40 A24 -0.01001 -0.00979 0.00160 0.41376 41 A25 0.10720 0.09590 0.00346 0.45017 42 A26 0.01566 0.02628 -0.00810 0.55238 43 A27 0.04332 0.00208 0.000001000.00000 44 A28 -0.02408 -0.03269 0.000001000.00000 45 A29 -0.04600 -0.03704 0.000001000.00000 46 A30 -0.02082 0.00271 0.000001000.00000 47 D1 0.05645 0.04558 0.000001000.00000 48 D2 0.05325 0.05174 0.000001000.00000 49 D3 0.16785 0.08960 0.000001000.00000 50 D4 0.16465 0.09575 0.000001000.00000 51 D5 -0.01141 -0.03197 0.000001000.00000 52 D6 -0.01461 -0.02582 0.000001000.00000 53 D7 -0.00391 -0.00176 0.000001000.00000 54 D8 -0.00390 0.00619 0.000001000.00000 55 D9 0.00695 -0.00326 0.000001000.00000 56 D10 -0.00954 -0.00117 0.000001000.00000 57 D11 -0.00953 0.00678 0.000001000.00000 58 D12 0.00133 -0.00266 0.000001000.00000 59 D13 -0.00023 -0.00949 0.000001000.00000 60 D14 -0.00021 -0.00154 0.000001000.00000 61 D15 0.01064 -0.01099 0.000001000.00000 62 D16 0.05465 0.04663 0.000001000.00000 63 D17 0.16787 0.11035 0.000001000.00000 64 D18 -0.01585 -0.02178 0.000001000.00000 65 D19 0.05283 0.04004 0.000001000.00000 66 D20 0.16605 0.10377 0.000001000.00000 67 D21 -0.01767 -0.02836 0.000001000.00000 68 D22 0.00147 0.00259 0.000001000.00000 69 D23 -0.00136 0.00974 0.000001000.00000 70 D24 0.00790 -0.00198 0.000001000.00000 71 D25 -0.00763 0.00347 0.000001000.00000 72 D26 -0.01046 0.01063 0.000001000.00000 73 D27 -0.00120 -0.00110 0.000001000.00000 74 D28 0.00297 -0.01111 0.000001000.00000 75 D29 0.00014 -0.00395 0.000001000.00000 76 D30 0.00940 -0.01568 0.000001000.00000 77 D31 -0.05453 -0.05687 0.000001000.00000 78 D32 -0.05381 -0.04677 0.000001000.00000 79 D33 0.01339 0.00431 0.000001000.00000 80 D34 0.01410 0.01442 0.000001000.00000 81 D35 -0.16711 -0.10883 0.000001000.00000 82 D36 -0.16639 -0.09873 0.000001000.00000 83 D37 -0.06075 -0.04688 0.000001000.00000 84 D38 0.00809 0.02522 0.000001000.00000 85 D39 -0.16962 -0.10026 0.000001000.00000 86 D40 -0.05585 -0.05266 0.000001000.00000 87 D41 0.01299 0.01945 0.000001000.00000 88 D42 -0.16471 -0.10603 0.000001000.00000 RFO step: Lambda0=8.721339619D-05 Lambda=-6.33601078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04254053 RMS(Int)= 0.00117782 Iteration 2 RMS(Cart)= 0.00114753 RMS(Int)= 0.00042978 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00042978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58717 0.01388 0.00000 0.03463 0.03499 2.62215 R2 3.99531 0.00207 0.00000 -0.02876 -0.02867 3.96665 R3 2.02988 -0.00013 0.00000 0.00031 0.00031 2.03019 R4 2.03029 0.00107 0.00000 0.00041 0.00041 2.03070 R5 2.62496 -0.00886 0.00000 -0.00759 -0.00750 2.61746 R6 2.04360 -0.00260 0.00000 -0.00219 -0.00219 2.04140 R7 3.97152 0.00923 0.00000 -0.01171 -0.01181 3.95971 R8 2.02735 0.00028 0.00000 0.00301 0.00301 2.03036 R9 2.03153 0.00006 0.00000 -0.00036 -0.00036 2.03117 R10 2.59586 0.00624 0.00000 0.02390 0.02379 2.61965 R11 2.03043 0.00024 0.00000 0.00087 0.00087 2.03130 R12 2.02912 -0.00023 0.00000 0.00001 0.00001 2.02913 R13 2.65019 -0.01274 0.00000 -0.03746 -0.03778 2.61242 R14 2.03983 -0.00252 0.00000 -0.00007 -0.00007 2.03976 R15 2.03045 0.00066 0.00000 0.00126 0.00126 2.03171 R16 2.02573 0.00092 0.00000 0.00344 0.00344 2.02917 A1 1.75614 0.00467 0.00000 0.05658 0.05707 1.81321 A2 2.09123 -0.00076 0.00000 -0.01044 -0.01033 2.08090 A3 2.06563 0.00048 0.00000 0.01332 0.01407 2.07970 A4 1.75673 -0.00146 0.00000 -0.01950 -0.01984 1.73689 A5 1.67771 -0.00400 0.00000 -0.05380 -0.05415 1.62355 A6 1.99557 0.00056 0.00000 0.00431 0.00336 1.99892 A7 2.13266 -0.00208 0.00000 -0.03484 -0.03503 2.09762 A8 2.03463 -0.00132 0.00000 0.00679 0.00676 2.04139 A9 2.00351 0.00375 0.00000 0.04270 0.04280 2.04631 A10 1.81182 -0.00271 0.00000 0.00078 0.00141 1.81323 A11 2.11378 -0.00442 0.00000 -0.03204 -0.03275 2.08103 A12 2.09453 0.00111 0.00000 -0.01576 -0.01681 2.07772 A13 1.70027 0.00731 0.00000 0.05061 0.05072 1.75098 A14 1.58217 0.00020 0.00000 0.03240 0.03239 1.61456 A15 1.98713 0.00149 0.00000 0.01294 0.01078 1.99790 A16 1.76322 0.00462 0.00000 0.02767 0.02768 1.79090 A17 1.65716 -0.00260 0.00000 -0.01494 -0.01533 1.64184 A18 1.72265 -0.00039 0.00000 0.01469 0.01521 1.73786 A19 2.05329 -0.00119 0.00000 0.00900 0.00923 2.06252 A20 2.11476 0.00013 0.00000 -0.01841 -0.01904 2.09571 A21 2.00774 0.00013 0.00000 -0.00445 -0.00447 2.00327 A22 2.07791 0.00090 0.00000 0.01226 0.01219 2.09010 A23 2.06545 -0.00275 0.00000 -0.01505 -0.01551 2.04994 A24 2.03593 0.00230 0.00000 0.02182 0.02139 2.05732 A25 1.80981 -0.00023 0.00000 -0.02004 -0.02045 1.78936 A26 1.62434 -0.00264 0.00000 0.00205 0.00261 1.62695 A27 1.75874 0.00255 0.00000 0.00372 0.00374 1.76248 A28 2.03004 0.00260 0.00000 0.02580 0.02589 2.05593 A29 2.09646 -0.00119 0.00000 0.00262 0.00258 2.09904 A30 2.02249 -0.00128 0.00000 -0.02071 -0.02081 2.00167 D1 1.16821 -0.00039 0.00000 -0.01873 -0.01836 1.14985 D2 -1.45572 -0.00225 0.00000 -0.06311 -0.06277 -1.51849 D3 3.06923 0.00066 0.00000 -0.00869 -0.00856 3.06067 D4 0.44530 -0.00120 0.00000 -0.05308 -0.05297 0.39232 D5 -0.62905 0.00139 0.00000 0.00675 0.00659 -0.62247 D6 3.03020 -0.00047 0.00000 -0.03764 -0.03783 2.99237 D7 -0.02408 0.00095 0.00000 -0.01711 -0.01670 -0.04078 D8 -2.08411 -0.00093 0.00000 -0.04092 -0.04062 -2.12473 D9 2.15575 0.00063 0.00000 -0.02067 -0.02040 2.13535 D10 -2.17731 0.00065 0.00000 -0.01882 -0.01836 -2.19567 D11 2.04584 -0.00122 0.00000 -0.04263 -0.04227 2.00356 D12 0.00251 0.00033 0.00000 -0.02237 -0.02205 -0.01954 D13 2.07732 0.00142 0.00000 -0.00503 -0.00554 2.07179 D14 0.01729 -0.00045 0.00000 -0.02884 -0.02945 -0.01217 D15 -2.02604 0.00111 0.00000 -0.00858 -0.00923 -2.03527 D16 -1.14082 0.00511 0.00000 0.05074 0.05046 -1.09036 D17 -3.02012 -0.00012 0.00000 0.00126 0.00143 -3.01869 D18 0.58609 0.00403 0.00000 0.08488 0.08438 0.67047 D19 1.49155 0.00560 0.00000 0.08515 0.08515 1.57670 D20 -0.38775 0.00037 0.00000 0.03566 0.03611 -0.35164 D21 -3.06473 0.00452 0.00000 0.11928 0.11906 -2.94566 D22 -0.09251 0.00362 0.00000 0.01801 0.01766 -0.07485 D23 1.99192 0.00264 0.00000 0.02909 0.02873 2.02066 D24 -2.26158 0.00215 0.00000 0.02386 0.02334 -2.23824 D25 2.08305 0.00079 0.00000 0.00332 0.00298 2.08602 D26 -2.11570 -0.00018 0.00000 0.01440 0.01405 -2.10165 D27 -0.08602 -0.00068 0.00000 0.00917 0.00866 -0.07736 D28 -2.20762 0.00285 0.00000 0.02478 0.02513 -2.18249 D29 -0.12319 0.00187 0.00000 0.03586 0.03620 -0.08699 D30 1.90649 0.00138 0.00000 0.03063 0.03081 1.93731 D31 1.21454 -0.00092 0.00000 -0.00400 -0.00456 1.20998 D32 -1.43776 -0.00255 0.00000 -0.05177 -0.05179 -1.48955 D33 -0.55890 -0.00017 0.00000 -0.00519 -0.00566 -0.56457 D34 3.07198 -0.00179 0.00000 -0.05296 -0.05289 3.01909 D35 3.08788 0.00185 0.00000 0.02609 0.02547 3.11335 D36 0.43558 0.00022 0.00000 -0.02168 -0.02176 0.41382 D37 -1.18301 0.00471 0.00000 0.03420 0.03377 -1.14924 D38 0.57076 0.00239 0.00000 0.03436 0.03390 0.60466 D39 -3.12602 0.00226 0.00000 0.04264 0.04246 -3.08356 D40 1.47739 0.00493 0.00000 0.07109 0.07106 1.54846 D41 -3.05203 0.00261 0.00000 0.07125 0.07119 -2.98084 D42 -0.46562 0.00248 0.00000 0.07952 0.07975 -0.38586 Item Value Threshold Converged? Maximum Force 0.013882 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.159901 0.001800 NO RMS Displacement 0.042559 0.001200 NO Predicted change in Energy=-3.446728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593648 -2.696237 -0.064984 2 6 0 -1.385269 -1.557598 -0.112166 3 6 0 -0.855218 -0.358984 -0.560352 4 6 0 0.659688 0.069455 0.822452 5 6 0 0.521496 -0.952314 1.749059 6 6 0 0.846708 -2.248396 1.394765 7 1 0 -0.997492 -3.598849 0.355001 8 1 0 -2.208643 -1.504245 0.585098 9 1 0 -0.196989 -0.811084 2.542105 10 1 0 1.667629 -2.391471 0.715406 11 1 0 0.692672 -3.053816 2.088018 12 1 0 0.146135 -2.851600 -0.828757 13 1 0 -1.444261 0.536343 -0.484215 14 1 0 -0.165182 -0.369237 -1.384395 15 1 0 1.449092 -0.006761 0.096863 16 1 0 0.384065 1.073802 1.083793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387584 0.000000 3 C 2.403448 1.385099 0.000000 4 C 3.163454 2.775366 2.095386 0.000000 5 C 2.752375 2.732449 2.753318 1.386257 0.000000 6 C 2.099060 2.780245 3.207634 2.394776 1.382432 7 H 1.074331 2.129630 3.369695 4.052309 3.354829 8 H 2.109896 1.080263 2.110791 3.280272 3.018790 9 H 3.241613 3.002407 3.203576 2.113398 1.079393 10 H 2.411486 3.271148 3.481856 2.661496 2.110268 11 H 2.533357 3.375991 4.083129 3.370098 2.135534 12 H 1.074600 2.129118 2.699609 3.394523 3.223868 13 H 3.368809 2.127554 1.074420 2.520310 3.326832 14 H 2.709125 2.125883 1.074849 2.396462 3.260374 15 H 3.381163 3.237651 2.421949 1.074917 2.117606 16 H 4.060641 3.388971 2.508368 1.073770 2.136963 6 7 8 9 10 6 C 0.000000 7 H 2.511157 0.000000 8 H 3.247228 2.430473 0.000000 9 H 2.114606 3.632611 2.890865 0.000000 10 H 1.075132 2.947970 3.978647 3.051434 0.000000 11 H 1.073791 2.481343 3.616291 2.455104 1.809228 12 H 2.408051 1.807636 3.059303 3.955269 2.216101 13 H 4.066187 4.243077 2.427284 3.539754 4.437910 14 H 3.504125 3.761467 3.056612 3.951410 3.443515 15 H 2.659388 4.353793 3.982443 3.055442 2.473297 16 H 3.368641 4.926816 3.690143 2.452976 3.713673 11 12 13 14 15 11 H 0.000000 12 H 2.974420 0.000000 13 H 4.906333 3.758488 0.000000 14 H 4.472195 2.562768 1.807330 0.000000 15 H 3.717716 3.263063 3.000684 2.220674 0.000000 16 H 4.259217 4.373013 2.467851 2.911355 1.809953 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 0.919749 1.285316 -0.213863 2 6 0 1.373383 0.135213 0.416113 3 6 0 1.158052 -1.105689 -0.160336 4 6 0 -0.929336 -1.281455 -0.210937 5 6 0 -1.345766 -0.132650 0.443693 6 6 0 -1.170360 1.100527 -0.155994 7 1 0 1.028119 2.232364 0.281661 8 1 0 1.468995 0.171048 1.491540 9 1 0 -1.401946 -0.166481 1.521092 10 1 0 -1.265473 1.156021 -1.225472 11 1 0 -1.440832 1.999336 0.365557 12 1 0 0.942281 1.338102 -1.286930 13 1 0 1.412585 -1.991835 0.391332 14 1 0 1.239628 -1.206660 -1.227318 15 1 0 -0.978351 -1.299842 -1.284579 16 1 0 -1.039336 -2.239628 0.261065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493264 3.8758244 2.4473975 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 230.2692949532 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978776 -0.000327 -0.003750 -0.204896 Ang= -23.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724561. 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) = -231.601048997 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -0.007511138 -0.001081009 -0.000315467 2 6 0.007026006 -0.002228385 0.002237169 3 6 -0.003250867 0.001082424 -0.001136334 4 6 -0.001747354 -0.000233735 0.005424018 5 6 0.001812050 0.002236930 -0.003580806 6 6 0.000735156 0.001337457 0.002003041 7 1 -0.000179743 -0.000389509 -0.000854714 8 1 -0.000191098 -0.000955343 -0.004634250 9 1 0.004898237 0.000439625 0.000905110 10 1 -0.000066411 -0.001065748 0.000424372 11 1 -0.000694075 0.000287369 0.000263431 12 1 -0.000492238 0.000654077 -0.000556493 13 1 -0.000493931 -0.000239941 -0.001232663 14 1 -0.000113569 -0.000522126 0.000127761 15 1 0.000363596 0.000677411 0.000465434 16 1 -0.000094624 0.000000503 0.000460390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511138 RMS 0.002256754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004552773 RMS 0.001472202 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19617 0.00181 0.01113 0.01442 0.01926 Eigenvalues --- 0.02086 0.02290 0.02742 0.02897 0.03160 Eigenvalues --- 0.03871 0.04509 0.05136 0.05725 0.05808 Eigenvalues --- 0.06043 0.06225 0.06923 0.07029 0.07420 Eigenvalues --- 0.07845 0.08199 0.09675 0.11740 0.14724 Eigenvalues --- 0.15927 0.19372 0.30161 0.33245 0.36145 Eigenvalues --- 0.38013 0.38166 0.38241 0.38473 0.38719 Eigenvalues --- 0.38788 0.38912 0.38950 0.41100 0.41503 Eigenvalues --- 0.42741 0.503811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59501 -0.54700 -0.23321 -0.22933 0.20945 R13 D42 D35 D17 D4 1 0.20805 -0.11055 -0.10998 0.10767 0.10031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.20945 -0.00030 -0.19617 2 R2 -0.57848 -0.54700 -0.00278 0.00181 3 R3 0.00416 -0.00281 -0.00442 0.01113 4 R4 0.00345 -0.00307 -0.00057 0.01442 5 R5 -0.06563 -0.23321 0.00106 0.01926 6 R6 0.00000 0.00398 0.00035 0.02086 7 R7 0.57835 0.59501 0.00035 0.02290 8 R8 -0.00416 0.00094 0.00011 0.02742 9 R9 -0.00346 0.00358 -0.00015 0.02897 10 R10 -0.06378 -0.22933 0.00052 0.03160 11 R11 -0.00346 0.00380 -0.00228 0.03871 12 R12 -0.00416 0.00115 0.00011 0.04509 13 R13 0.06406 0.20805 0.00037 0.05136 14 R14 0.00000 0.00487 0.00005 0.05725 15 R15 0.00345 -0.00313 -0.00036 0.05808 16 R16 0.00416 -0.00234 -0.00027 0.06043 17 A1 0.10902 0.09410 0.00079 0.06225 18 A2 -0.04629 -0.02838 0.00053 0.06923 19 A3 -0.02140 -0.03603 -0.00059 0.07029 20 A4 0.04650 -0.00566 -0.00051 0.07420 21 A5 0.00816 0.02996 -0.00013 0.07845 22 A6 -0.01886 0.00192 -0.00009 0.08199 23 A7 0.00388 0.00494 0.00005 0.09675 24 A8 -0.01101 -0.00560 0.00001 0.11740 25 A9 0.00729 -0.00328 -0.00048 0.14724 26 A10 -0.10830 -0.09233 0.00149 0.15927 27 A11 0.04553 0.03647 0.00071 0.19372 28 A12 0.02285 0.03662 -0.00074 0.30161 29 A13 -0.04599 -0.01252 0.00522 0.33245 30 A14 -0.00925 -0.01709 0.00035 0.36145 31 A15 0.01909 -0.00836 -0.00002 0.38013 32 A16 -0.10704 -0.08900 -0.00017 0.38166 33 A17 -0.01134 -0.01266 0.00002 0.38241 34 A18 -0.04499 -0.00385 -0.00023 0.38473 35 A19 0.02251 0.02933 0.00032 0.38719 36 A20 0.04370 0.03302 0.00035 0.38788 37 A21 0.01952 -0.00724 -0.00015 0.38912 38 A22 -0.00388 -0.00306 -0.00008 0.38950 39 A23 0.01226 0.00598 0.00067 0.41100 40 A24 -0.00852 -0.00843 -0.00100 0.41503 41 A25 0.10619 0.09321 -0.00788 0.42741 42 A26 0.01282 0.02697 -0.00771 0.50381 43 A27 0.04422 0.00440 0.000001000.00000 44 A28 -0.02357 -0.03187 0.000001000.00000 45 A29 -0.04384 -0.03713 0.000001000.00000 46 A30 -0.01992 0.00304 0.000001000.00000 47 D1 0.05572 0.04639 0.000001000.00000 48 D2 0.05351 0.05629 0.000001000.00000 49 D3 0.16607 0.09042 0.000001000.00000 50 D4 0.16386 0.10031 0.000001000.00000 51 D5 -0.01384 -0.03477 0.000001000.00000 52 D6 -0.01605 -0.02488 0.000001000.00000 53 D7 -0.00351 -0.00168 0.000001000.00000 54 D8 -0.00277 0.00611 0.000001000.00000 55 D9 0.00771 -0.00427 0.000001000.00000 56 D10 -0.01159 -0.00266 0.000001000.00000 57 D11 -0.01085 0.00513 0.000001000.00000 58 D12 -0.00037 -0.00525 0.000001000.00000 59 D13 -0.00045 -0.01016 0.000001000.00000 60 D14 0.00029 -0.00237 0.000001000.00000 61 D15 0.01077 -0.01275 0.000001000.00000 62 D16 0.05634 0.04571 0.000001000.00000 63 D17 0.16654 0.10767 0.000001000.00000 64 D18 -0.01294 -0.01825 0.000001000.00000 65 D19 0.05375 0.03518 0.000001000.00000 66 D20 0.16395 0.09714 0.000001000.00000 67 D21 -0.01553 -0.02877 0.000001000.00000 68 D22 0.00195 0.00525 0.000001000.00000 69 D23 -0.00056 0.01330 0.000001000.00000 70 D24 0.00970 0.00243 0.000001000.00000 71 D25 -0.00897 0.00457 0.000001000.00000 72 D26 -0.01147 0.01262 0.000001000.00000 73 D27 -0.00121 0.00175 0.000001000.00000 74 D28 0.00233 -0.00950 0.000001000.00000 75 D29 -0.00017 -0.00145 0.000001000.00000 76 D30 0.01009 -0.01232 0.000001000.00000 77 D31 -0.05723 -0.05824 0.000001000.00000 78 D32 -0.05481 -0.04279 0.000001000.00000 79 D33 0.01205 -0.00040 0.000001000.00000 80 D34 0.01447 0.01504 0.000001000.00000 81 D35 -0.16758 -0.10998 0.000001000.00000 82 D36 -0.16516 -0.09454 0.000001000.00000 83 D37 -0.05768 -0.04414 0.000001000.00000 84 D38 0.01107 0.03106 0.000001000.00000 85 D39 -0.16789 -0.09863 0.000001000.00000 86 D40 -0.05493 -0.05606 0.000001000.00000 87 D41 0.01382 0.01914 0.000001000.00000 88 D42 -0.16515 -0.11055 0.000001000.00000 RFO step: Lambda0=4.736863867D-07 Lambda=-3.42863577D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06228503 RMS(Int)= 0.00274707 Iteration 2 RMS(Cart)= 0.00282434 RMS(Int)= 0.00084619 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00084619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62215 -0.00383 0.00000 -0.03000 -0.02970 2.59245 R2 3.96665 0.00455 0.00000 0.05041 0.05028 4.01693 R3 2.03019 0.00006 0.00000 -0.00066 -0.00066 2.02953 R4 2.03070 -0.00004 0.00000 -0.00107 -0.00107 2.02963 R5 2.61746 0.00050 0.00000 0.01109 0.01103 2.62848 R6 2.04140 -0.00289 0.00000 -0.00901 -0.00901 2.03240 R7 3.95971 0.00416 0.00000 0.07226 0.07234 4.03205 R8 2.03036 -0.00002 0.00000 -0.00023 -0.00023 2.03013 R9 2.03117 -0.00017 0.00000 -0.00119 -0.00119 2.02998 R10 2.61965 -0.00302 0.00000 -0.03573 -0.03556 2.58408 R11 2.03130 -0.00010 0.00000 -0.00064 -0.00064 2.03066 R12 2.02913 0.00014 0.00000 -0.00040 -0.00040 2.02873 R13 2.61242 0.00067 0.00000 0.01135 0.01104 2.62345 R14 2.03976 -0.00254 0.00000 -0.00770 -0.00770 2.03206 R15 2.03171 -0.00018 0.00000 -0.00240 -0.00240 2.02931 R16 2.02917 0.00005 0.00000 -0.00081 -0.00081 2.02836 A1 1.81321 -0.00092 0.00000 -0.02002 -0.02010 1.79311 A2 2.08090 0.00023 0.00000 0.01770 0.01758 2.09848 A3 2.07970 -0.00055 0.00000 -0.01936 -0.01927 2.06043 A4 1.73689 0.00230 0.00000 0.01352 0.01392 1.75080 A5 1.62355 -0.00081 0.00000 -0.00016 -0.00082 1.62273 A6 1.99892 0.00004 0.00000 0.00512 0.00513 2.00405 A7 2.09762 0.00393 0.00000 0.03156 0.02866 2.12628 A8 2.04139 -0.00125 0.00000 0.03176 0.02898 2.07037 A9 2.04631 -0.00200 0.00000 -0.00412 -0.00792 2.03839 A10 1.81323 -0.00013 0.00000 0.00719 0.00674 1.81997 A11 2.08103 -0.00012 0.00000 -0.01064 -0.01062 2.07042 A12 2.07772 -0.00029 0.00000 -0.00395 -0.00408 2.07365 A13 1.75098 0.00139 0.00000 0.01997 0.01994 1.77093 A14 1.61456 -0.00049 0.00000 -0.00374 -0.00329 1.61127 A15 1.99790 0.00000 0.00000 0.00252 0.00239 2.00029 A16 1.79090 0.00044 0.00000 -0.02025 -0.02035 1.77055 A17 1.64184 -0.00175 0.00000 -0.00458 -0.00479 1.63704 A18 1.73786 0.00193 0.00000 -0.00707 -0.00661 1.73125 A19 2.06252 0.00003 0.00000 -0.00403 -0.00414 2.05838 A20 2.09571 -0.00038 0.00000 0.02353 0.02326 2.11897 A21 2.00327 -0.00001 0.00000 -0.00351 -0.00367 1.99960 A22 2.09010 0.00265 0.00000 0.04105 0.03836 2.12846 A23 2.04994 -0.00087 0.00000 0.02149 0.01992 2.06985 A24 2.05732 -0.00168 0.00000 -0.01671 -0.01908 2.03824 A25 1.78936 0.00116 0.00000 0.01581 0.01496 1.80432 A26 1.62695 -0.00157 0.00000 -0.02837 -0.02816 1.59879 A27 1.76248 0.00056 0.00000 -0.03856 -0.03833 1.72416 A28 2.05593 0.00065 0.00000 0.03155 0.03127 2.08720 A29 2.09904 -0.00076 0.00000 0.00212 0.00231 2.10134 A30 2.00167 0.00000 0.00000 -0.00746 -0.00876 1.99292 D1 1.14985 -0.00212 0.00000 0.01663 0.01704 1.16690 D2 -1.51849 -0.00306 0.00000 -0.11609 -0.11724 -1.63573 D3 3.06067 0.00020 0.00000 0.02784 0.02841 3.08908 D4 0.39232 -0.00074 0.00000 -0.10489 -0.10587 0.28645 D5 -0.62247 -0.00037 0.00000 0.03634 0.03680 -0.58567 D6 2.99237 -0.00131 0.00000 -0.09639 -0.09748 2.89489 D7 -0.04078 0.00069 0.00000 -0.07076 -0.07120 -0.11198 D8 -2.12473 0.00024 0.00000 -0.09850 -0.09834 -2.22308 D9 2.13535 0.00053 0.00000 -0.07787 -0.07844 2.05691 D10 -2.19567 -0.00016 0.00000 -0.08831 -0.08857 -2.28424 D11 2.00356 -0.00061 0.00000 -0.11605 -0.11571 1.88785 D12 -0.01954 -0.00032 0.00000 -0.09542 -0.09581 -0.11535 D13 2.07179 -0.00035 0.00000 -0.09539 -0.09563 1.97616 D14 -0.01217 -0.00079 0.00000 -0.12313 -0.12278 -0.13494 D15 -2.03527 -0.00050 0.00000 -0.10249 -0.10287 -2.13814 D16 -1.09036 0.00049 0.00000 0.02709 0.02721 -1.06315 D17 -3.01869 -0.00109 0.00000 0.00241 0.00295 -3.01574 D18 0.67047 -0.00028 0.00000 0.02560 0.02591 0.69637 D19 1.57670 0.00164 0.00000 0.16963 0.16865 1.74535 D20 -0.35164 0.00006 0.00000 0.14495 0.14439 -0.20724 D21 -2.94566 0.00086 0.00000 0.16814 0.16735 -2.77831 D22 -0.07485 0.00013 0.00000 -0.05464 -0.05483 -0.12968 D23 2.02066 -0.00026 0.00000 -0.06451 -0.06460 1.95605 D24 -2.23824 -0.00035 0.00000 -0.07027 -0.07044 -2.30868 D25 2.08602 0.00053 0.00000 -0.05519 -0.05529 2.03074 D26 -2.10165 0.00014 0.00000 -0.06506 -0.06506 -2.16672 D27 -0.07736 0.00005 0.00000 -0.07083 -0.07090 -0.14826 D28 -2.18249 0.00061 0.00000 -0.05074 -0.05084 -2.23333 D29 -0.08699 0.00022 0.00000 -0.06061 -0.06061 -0.14760 D30 1.93731 0.00013 0.00000 -0.06638 -0.06645 1.87086 D31 1.20998 -0.00337 0.00000 -0.00145 -0.00096 1.20902 D32 -1.48955 -0.00317 0.00000 -0.10837 -0.10920 -1.59875 D33 -0.56457 -0.00158 0.00000 0.01734 0.01793 -0.54663 D34 3.01909 -0.00138 0.00000 -0.08958 -0.09031 2.92878 D35 3.11335 -0.00085 0.00000 -0.01388 -0.01348 3.09987 D36 0.41382 -0.00065 0.00000 -0.12080 -0.12173 0.29209 D37 -1.14924 0.00179 0.00000 0.04000 0.04045 -1.10878 D38 0.60466 0.00083 0.00000 0.02597 0.02630 0.63096 D39 -3.08356 0.00062 0.00000 0.07585 0.07657 -3.00699 D40 1.54846 0.00180 0.00000 0.15694 0.15623 1.70469 D41 -2.98084 0.00084 0.00000 0.14291 0.14209 -2.83875 D42 -0.38586 0.00063 0.00000 0.19279 0.19235 -0.19351 Item Value Threshold Converged? Maximum Force 0.004553 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.241946 0.001800 NO RMS Displacement 0.062222 0.001200 NO Predicted change in Energy=-2.358428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584091 -2.707362 -0.085744 2 6 0 -1.373327 -1.585621 -0.114458 3 6 0 -0.884285 -0.355391 -0.541154 4 6 0 0.694794 0.085428 0.824396 5 6 0 0.551163 -0.920704 1.739248 6 6 0 0.835001 -2.243366 1.427317 7 1 0 -0.973971 -3.633329 0.293745 8 1 0 -2.270248 -1.571382 0.478859 9 1 0 -0.068957 -0.748359 2.600677 10 1 0 1.654080 -2.469252 0.770607 11 1 0 0.597945 -3.027798 2.120557 12 1 0 0.172148 -2.812372 -0.841140 13 1 0 -1.508562 0.512196 -0.433029 14 1 0 -0.220843 -0.326670 -1.385525 15 1 0 1.463098 -0.016804 0.080101 16 1 0 0.436837 1.099796 1.063234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371867 0.000000 3 C 2.414391 1.390934 0.000000 4 C 3.203682 2.819747 2.133668 0.000000 5 C 2.794914 2.753544 2.753239 1.367438 0.000000 6 C 2.125669 2.772438 3.224171 2.409659 1.388272 7 H 1.073980 2.125847 3.383782 4.110416 3.431304 8 H 2.110059 1.075497 2.107120 3.414072 3.157898 9 H 3.364508 3.126395 3.269601 2.105633 1.075319 10 H 2.408203 3.275567 3.554212 2.729380 2.133705 11 H 2.523421 3.310753 4.052589 3.373661 2.141829 12 H 1.074034 2.102732 2.691246 3.382960 3.221873 13 H 3.367611 2.126173 1.074299 2.572552 3.318804 14 H 2.736618 2.128096 1.074218 2.427337 3.273084 15 H 3.384906 3.247206 2.451695 1.074579 2.097959 16 H 4.105715 3.446029 2.537123 1.073559 2.133656 6 7 8 9 10 6 C 0.000000 7 H 2.547423 0.000000 8 H 3.315676 2.442586 0.000000 9 H 2.104509 3.803161 3.166254 0.000000 10 H 1.073864 2.913610 4.036290 3.046225 0.000000 11 H 1.073364 2.484921 3.611489 2.423038 1.802709 12 H 2.430852 1.809841 3.041012 4.020496 2.216209 13 H 4.067714 4.242566 2.398542 3.586758 4.509997 14 H 3.563792 3.784330 3.037318 4.011322 3.571400 15 H 2.677140 4.366258 4.063692 3.039025 2.554951 16 H 3.386418 4.998497 3.847726 2.456672 3.782251 11 12 13 14 15 11 H 0.000000 12 H 2.999894 0.000000 13 H 4.846621 3.747546 0.000000 14 H 4.501014 2.574785 1.808083 0.000000 15 H 3.738721 3.214100 3.061684 2.253826 0.000000 16 H 4.263910 4.359102 2.523619 2.909256 1.807363 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 1.117318 1.140267 -0.234651 2 6 0 1.384765 -0.044196 0.403737 3 6 0 0.991199 -1.268400 -0.126479 4 6 0 -1.135867 -1.137170 -0.230926 5 6 0 -1.367375 0.041796 0.422013 6 6 0 -1.001543 1.266205 -0.120473 7 1 0 1.390250 2.073766 0.220894 8 1 0 1.616530 -0.022684 1.453745 9 1 0 -1.549363 0.016204 1.481511 10 1 0 -1.079594 1.421185 -1.180225 11 1 0 -1.081267 2.164047 0.462308 12 1 0 1.115720 1.146082 -1.308669 13 1 0 1.121614 -2.153013 0.468980 14 1 0 1.077119 -1.425473 -1.185672 15 1 0 -1.153998 -1.129617 -1.305325 16 1 0 -1.387984 -2.081511 0.213131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374919 3.8007358 2.4001317 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 229.3694035904 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= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997284 -0.000312 0.000173 0.073655 Ang= -8.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724519. 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) = -231.601008529 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.002308458 -0.004542352 -0.001349588 2 6 -0.006179394 0.013790989 -0.006278962 3 6 -0.003988113 -0.006483309 -0.001111897 4 6 -0.000117061 0.005490529 -0.008768564 5 6 0.006317983 -0.014638314 0.013671615 6 6 -0.002559488 0.002766743 -0.002206976 7 1 -0.000485001 0.000157045 -0.000434192 8 1 0.001604012 -0.001169870 0.003697388 9 1 -0.002795213 0.001328478 -0.001306299 10 1 -0.000056087 0.001185880 -0.001067746 11 1 0.002180151 0.002174804 0.003476370 12 1 0.001915813 -0.000799036 0.000988847 13 1 -0.000175299 0.000091177 -0.001412782 14 1 0.002913077 0.000604393 0.001828832 15 1 -0.001063998 0.000731828 -0.002013541 16 1 0.000180162 -0.000688984 0.002287497 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638314 RMS 0.004579018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010363528 RMS 0.002149084 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19597 0.00382 0.01003 0.01496 0.01893 Eigenvalues --- 0.02101 0.02295 0.02743 0.02894 0.03247 Eigenvalues --- 0.03852 0.04723 0.05170 0.05725 0.05801 Eigenvalues --- 0.06108 0.06269 0.06965 0.07055 0.07414 Eigenvalues --- 0.07845 0.08295 0.09743 0.12390 0.15033 Eigenvalues --- 0.16229 0.19578 0.30200 0.33007 0.36142 Eigenvalues --- 0.38014 0.38167 0.38242 0.38471 0.38725 Eigenvalues --- 0.38791 0.38912 0.38950 0.41154 0.41859 Eigenvalues --- 0.42860 0.503011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59246 -0.54991 -0.23408 -0.22761 0.20989 R13 D42 D35 D17 D4 1 0.20838 -0.11482 -0.10968 0.10757 0.10392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.20989 -0.00109 -0.19597 2 R2 -0.57895 -0.54991 0.00068 0.00382 3 R3 0.00416 -0.00279 0.00159 0.01003 4 R4 0.00346 -0.00294 -0.00093 0.01496 5 R5 -0.06638 -0.23408 0.00295 0.01893 6 R6 0.00000 0.00394 0.00084 0.02101 7 R7 0.57901 0.59246 -0.00090 0.02295 8 R8 -0.00416 0.00099 0.00030 0.02743 9 R9 -0.00345 0.00362 -0.00006 0.02894 10 R10 -0.06289 -0.22761 -0.00187 0.03247 11 R11 -0.00345 0.00388 0.00037 0.03852 12 R12 -0.00416 0.00120 0.00396 0.04723 13 R13 0.06520 0.20838 0.00206 0.05170 14 R14 0.00000 0.00487 -0.00027 0.05725 15 R15 0.00346 -0.00306 0.00027 0.05801 16 R16 0.00416 -0.00225 0.00251 0.06108 17 A1 0.10855 0.09557 0.00204 0.06269 18 A2 -0.04737 -0.02952 -0.00065 0.06965 19 A3 -0.01913 -0.03420 0.00141 0.07055 20 A4 0.04692 -0.00531 0.00089 0.07414 21 A5 0.00826 0.02955 -0.00010 0.07845 22 A6 -0.01893 0.00152 -0.00406 0.08295 23 A7 0.00591 0.00658 0.00147 0.09743 24 A8 -0.01305 -0.00788 0.00006 0.12390 25 A9 0.00706 -0.00259 0.00491 0.15033 26 A10 -0.10973 -0.09298 -0.00505 0.16229 27 A11 0.04720 0.03766 0.00738 0.19578 28 A12 0.02477 0.03798 0.00088 0.30200 29 A13 -0.04654 -0.01283 0.00479 0.33007 30 A14 -0.00884 -0.01663 0.00055 0.36142 31 A15 0.02015 -0.00781 -0.00031 0.38014 32 A16 -0.10667 -0.08806 0.00035 0.38167 33 A17 -0.00964 -0.01053 -0.00024 0.38242 34 A18 -0.04513 -0.00337 0.00013 0.38471 35 A19 0.01918 0.02703 -0.00112 0.38725 36 A20 0.04259 0.03140 -0.00099 0.38791 37 A21 0.01799 -0.00824 0.00011 0.38912 38 A22 -0.00588 -0.00529 0.00038 0.38950 39 A23 0.01376 0.00700 0.00328 0.41154 40 A24 -0.00776 -0.00652 0.01049 0.41859 41 A25 0.10748 0.09385 -0.00893 0.42860 42 A26 0.00919 0.02462 0.00190 0.50301 43 A27 0.04394 0.00635 0.000001000.00000 44 A28 -0.02210 -0.03061 0.000001000.00000 45 A29 -0.03950 -0.03510 0.000001000.00000 46 A30 -0.01632 0.00580 0.000001000.00000 47 D1 0.05217 0.04284 0.000001000.00000 48 D2 0.05120 0.05669 0.000001000.00000 49 D3 0.16537 0.09007 0.000001000.00000 50 D4 0.16440 0.10392 0.000001000.00000 51 D5 -0.01462 -0.03656 0.000001000.00000 52 D6 -0.01560 -0.02271 0.000001000.00000 53 D7 -0.00457 -0.00205 0.000001000.00000 54 D8 -0.00308 0.00617 0.000001000.00000 55 D9 0.00734 -0.00488 0.000001000.00000 56 D10 -0.01237 -0.00362 0.000001000.00000 57 D11 -0.01088 0.00460 0.000001000.00000 58 D12 -0.00046 -0.00646 0.000001000.00000 59 D13 -0.00167 -0.01113 0.000001000.00000 60 D14 -0.00018 -0.00291 0.000001000.00000 61 D15 0.01025 -0.01397 0.000001000.00000 62 D16 0.05548 0.04603 0.000001000.00000 63 D17 0.16573 0.10757 0.000001000.00000 64 D18 -0.01286 -0.01665 0.000001000.00000 65 D19 0.05274 0.03141 0.000001000.00000 66 D20 0.16299 0.09294 0.000001000.00000 67 D21 -0.01560 -0.03128 0.000001000.00000 68 D22 0.00483 0.00816 0.000001000.00000 69 D23 0.00178 0.01657 0.000001000.00000 70 D24 0.01135 0.00540 0.000001000.00000 71 D25 -0.00872 0.00584 0.000001000.00000 72 D26 -0.01176 0.01425 0.000001000.00000 73 D27 -0.00220 0.00308 0.000001000.00000 74 D28 0.00325 -0.00810 0.000001000.00000 75 D29 0.00021 0.00031 0.000001000.00000 76 D30 0.00977 -0.01086 0.000001000.00000 77 D31 -0.05298 -0.05599 0.000001000.00000 78 D32 -0.05205 -0.03819 0.000001000.00000 79 D33 0.01405 -0.00105 0.000001000.00000 80 D34 0.01499 0.01675 0.000001000.00000 81 D35 -0.16716 -0.10968 0.000001000.00000 82 D36 -0.16623 -0.09188 0.000001000.00000 83 D37 -0.05697 -0.04195 0.000001000.00000 84 D38 0.01285 0.03508 0.000001000.00000 85 D39 -0.16910 -0.09977 0.000001000.00000 86 D40 -0.05400 -0.05700 0.000001000.00000 87 D41 0.01582 0.02003 0.000001000.00000 88 D42 -0.16613 -0.11482 0.000001000.00000 RFO step: Lambda0=6.073553138D-06 Lambda=-2.83952862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02776054 RMS(Int)= 0.00080859 Iteration 2 RMS(Cart)= 0.00067247 RMS(Int)= 0.00035160 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00035160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 0.00769 0.00000 0.02116 0.02116 2.61362 R2 4.01693 0.00283 0.00000 0.05123 0.05123 4.06816 R3 2.02953 -0.00011 0.00000 -0.00080 -0.00080 2.02873 R4 2.02963 0.00073 0.00000 0.00086 0.00086 2.03049 R5 2.62848 -0.00565 0.00000 -0.02965 -0.02966 2.59883 R6 2.03240 0.00069 0.00000 0.00314 0.00314 2.03554 R7 4.03205 0.00116 0.00000 0.03957 0.03958 4.07162 R8 2.03013 0.00003 0.00000 -0.00107 -0.00107 2.02907 R9 2.02998 0.00038 0.00000 -0.00140 -0.00140 2.02858 R10 2.58408 0.01036 0.00000 0.03218 0.03218 2.61627 R11 2.03066 0.00056 0.00000 -0.00033 -0.00033 2.03033 R12 2.02873 -0.00019 0.00000 -0.00066 -0.00066 2.02807 R13 2.62345 -0.00625 0.00000 -0.01757 -0.01758 2.60588 R14 2.03206 0.00078 0.00000 0.00415 0.00415 2.03621 R15 2.02931 0.00036 0.00000 -0.00032 -0.00032 2.02899 R16 2.02836 0.00017 0.00000 0.00083 0.00083 2.02919 A1 1.79311 0.00172 0.00000 0.00641 0.00651 1.79961 A2 2.09848 0.00004 0.00000 -0.01025 -0.01023 2.08825 A3 2.06043 0.00015 0.00000 0.01783 0.01774 2.07817 A4 1.75080 -0.00073 0.00000 -0.00491 -0.00485 1.74596 A5 1.62273 -0.00131 0.00000 -0.02251 -0.02261 1.60011 A6 2.00405 -0.00009 0.00000 0.00323 0.00307 2.00713 A7 2.12628 -0.00106 0.00000 0.00463 0.00433 2.13061 A8 2.07037 -0.00187 0.00000 -0.02365 -0.02346 2.04691 A9 2.03839 0.00256 0.00000 0.01900 0.01911 2.05750 A10 1.81997 -0.00018 0.00000 -0.01942 -0.01921 1.80076 A11 2.07042 -0.00080 0.00000 0.01762 0.01678 2.08720 A12 2.07365 0.00172 0.00000 0.03189 0.02995 2.10360 A13 1.77093 0.00156 0.00000 -0.00951 -0.00925 1.76168 A14 1.61127 -0.00292 0.00000 -0.06112 -0.06043 1.55084 A15 2.00029 -0.00007 0.00000 -0.00116 -0.00291 1.99738 A16 1.77055 0.00272 0.00000 0.02027 0.02000 1.79055 A17 1.63704 -0.00222 0.00000 -0.04909 -0.04885 1.58819 A18 1.73125 0.00000 0.00000 0.01433 0.01453 1.74578 A19 2.05838 0.00063 0.00000 0.00621 0.00645 2.06484 A20 2.11897 -0.00141 0.00000 -0.01441 -0.01466 2.10432 A21 1.99960 0.00048 0.00000 0.01430 0.01434 2.01394 A22 2.12846 -0.00230 0.00000 -0.02536 -0.02518 2.10328 A23 2.06985 -0.00112 0.00000 -0.00691 -0.00703 2.06283 A24 2.03824 0.00291 0.00000 0.03430 0.03425 2.07249 A25 1.80432 0.00036 0.00000 -0.00933 -0.00938 1.79494 A26 1.59879 -0.00193 0.00000 -0.01408 -0.01439 1.58440 A27 1.72416 0.00421 0.00000 0.05074 0.05094 1.77510 A28 2.08720 0.00080 0.00000 -0.01519 -0.01538 2.07182 A29 2.10134 -0.00300 0.00000 -0.01461 -0.01485 2.08650 A30 1.99292 0.00106 0.00000 0.01788 0.01778 2.01070 D1 1.16690 0.00022 0.00000 0.00939 0.00920 1.17610 D2 -1.63573 0.00101 0.00000 0.00601 0.00585 -1.62988 D3 3.08908 0.00054 0.00000 0.00313 0.00308 3.09216 D4 0.28645 0.00133 0.00000 -0.00025 -0.00027 0.28618 D5 -0.58567 0.00072 0.00000 0.02635 0.02632 -0.55935 D6 2.89489 0.00151 0.00000 0.02298 0.02297 2.91786 D7 -0.11198 0.00144 0.00000 0.02727 0.02740 -0.08458 D8 -2.22308 0.00111 0.00000 0.04889 0.04895 -2.17413 D9 2.05691 -0.00004 0.00000 0.02810 0.02825 2.08516 D10 -2.28424 0.00104 0.00000 0.03801 0.03808 -2.24616 D11 1.88785 0.00071 0.00000 0.05963 0.05963 1.94747 D12 -0.11535 -0.00044 0.00000 0.03884 0.03893 -0.07642 D13 1.97616 0.00154 0.00000 0.04054 0.04052 2.01668 D14 -0.13494 0.00121 0.00000 0.06216 0.06207 -0.07287 D15 -2.13814 0.00006 0.00000 0.04137 0.04138 -2.09676 D16 -1.06315 0.00211 0.00000 -0.00563 -0.00553 -1.06868 D17 -3.01574 0.00069 0.00000 0.01090 0.01122 -3.00452 D18 0.69637 -0.00088 0.00000 -0.07905 -0.07974 0.61663 D19 1.74535 0.00053 0.00000 -0.01010 -0.00998 1.73537 D20 -0.20724 -0.00088 0.00000 0.00643 0.00676 -0.20048 D21 -2.77831 -0.00245 0.00000 -0.08352 -0.08420 -2.86251 D22 -0.12968 0.00073 0.00000 0.00040 0.00076 -0.12892 D23 1.95605 0.00130 0.00000 -0.00255 -0.00228 1.95377 D24 -2.30868 0.00133 0.00000 0.00388 0.00407 -2.30460 D25 2.03074 0.00045 0.00000 0.00774 0.00761 2.03834 D26 -2.16672 0.00102 0.00000 0.00479 0.00456 -2.16215 D27 -0.14826 0.00105 0.00000 0.01122 0.01092 -0.13734 D28 -2.23333 -0.00012 0.00000 -0.00976 -0.00986 -2.24319 D29 -0.14760 0.00046 0.00000 -0.01271 -0.01290 -0.16050 D30 1.87086 0.00048 0.00000 -0.00628 -0.00655 1.86431 D31 1.20902 -0.00075 0.00000 0.01153 0.01168 1.22071 D32 -1.59875 0.00046 0.00000 -0.00211 -0.00191 -1.60066 D33 -0.54663 0.00009 0.00000 0.05548 0.05553 -0.49110 D34 2.92878 0.00130 0.00000 0.04184 0.04194 2.97072 D35 3.09987 0.00059 0.00000 0.03776 0.03760 3.13747 D36 0.29209 0.00180 0.00000 0.02411 0.02401 0.31610 D37 -1.10878 0.00333 0.00000 -0.00469 -0.00460 -1.11339 D38 0.63096 0.00151 0.00000 -0.03247 -0.03233 0.59863 D39 -3.00699 -0.00081 0.00000 -0.05469 -0.05451 -3.06150 D40 1.70469 0.00143 0.00000 0.00152 0.00155 1.70624 D41 -2.83875 -0.00039 0.00000 -0.02625 -0.02618 -2.86492 D42 -0.19351 -0.00270 0.00000 -0.04847 -0.04836 -0.24187 Item Value Threshold Converged? Maximum Force 0.010364 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.121670 0.001800 NO RMS Displacement 0.027743 0.001200 NO Predicted change in Energy=-1.515957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594133 -2.703107 -0.095659 2 6 0 -1.384392 -1.568615 -0.131629 3 6 0 -0.902357 -0.356340 -0.566735 4 6 0 0.685876 0.069057 0.825708 5 6 0 0.544428 -0.940514 1.762463 6 6 0 0.847476 -2.245639 1.436311 7 1 0 -0.996974 -3.618776 0.293954 8 1 0 -2.276039 -1.568688 0.472719 9 1 0 -0.073827 -0.752010 2.624589 10 1 0 1.654499 -2.432445 0.753200 11 1 0 0.662330 -3.026442 2.149839 12 1 0 0.179330 -2.824137 -0.831620 13 1 0 -1.507796 0.524019 -0.460336 14 1 0 -0.186145 -0.309050 -1.364958 15 1 0 1.421801 -0.052863 0.052472 16 1 0 0.446708 1.084560 1.077372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383067 0.000000 3 C 2.413345 1.375241 0.000000 4 C 3.189394 2.807931 2.154610 0.000000 5 C 2.802797 2.775328 2.803500 1.384468 0.000000 6 C 2.152776 2.810344 3.262447 2.399327 1.378972 7 H 1.073559 2.129406 3.375386 4.088381 3.421334 8 H 2.106838 1.077159 2.106480 3.402904 3.164345 9 H 3.387808 3.159298 3.320778 2.118318 1.077513 10 H 2.418711 3.280851 3.548233 2.683468 2.115827 11 H 2.593358 3.394028 4.117945 3.366896 2.124866 12 H 1.074491 2.124040 2.707440 3.372521 3.226546 13 H 3.373738 2.121884 1.073735 2.583234 3.361148 14 H 2.740271 2.131525 1.073479 2.387971 3.273110 15 H 3.333126 3.194702 2.424299 1.074405 2.117021 16 H 4.099484 3.442957 2.568902 1.073211 2.140052 6 7 8 9 10 6 C 0.000000 7 H 2.567583 0.000000 8 H 3.338131 2.422978 0.000000 9 H 2.119370 3.808203 3.185474 0.000000 10 H 1.073696 2.940850 4.034089 3.051732 0.000000 11 H 1.073804 2.558996 3.683991 2.437285 1.813238 12 H 2.434049 1.811646 3.050621 4.037720 2.200273 13 H 4.100680 4.241773 2.416653 3.633356 4.495938 14 H 3.558913 3.789950 3.054735 4.015634 3.519001 15 H 2.655773 4.315614 4.018502 3.056387 2.491501 16 H 3.373377 4.981900 3.849504 2.457199 3.732716 11 12 13 14 15 11 H 0.000000 12 H 3.027097 0.000000 13 H 4.912049 3.767544 0.000000 14 H 4.523044 2.596860 1.805300 0.000000 15 H 3.717246 3.163118 3.029572 2.158757 0.000000 16 H 4.254059 4.358171 2.549282 2.882296 1.815202 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 0.950340 1.282572 -0.229607 2 6 0 1.386816 0.135193 0.407483 3 6 0 1.190776 -1.116582 -0.127229 4 6 0 -0.955407 -1.274838 -0.233048 5 6 0 -1.375197 -0.135255 0.431691 6 6 0 -1.193280 1.110485 -0.130982 7 1 0 1.083449 2.236562 0.244433 8 1 0 1.597420 0.205461 1.461513 9 1 0 -1.561586 -0.203278 1.490779 10 1 0 -1.265019 1.210056 -1.197642 11 1 0 -1.456758 1.988043 0.428950 12 1 0 0.930517 1.308004 -1.303614 13 1 0 1.430624 -1.985687 0.455898 14 1 0 1.232841 -1.268652 -1.189049 15 1 0 -0.922663 -1.255398 -1.306778 16 1 0 -1.093105 -2.244558 0.205661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5498061 3.7353209 2.3819398 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 228.7782177744 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= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997434 0.000070 0.001813 -0.071571 Ang= 8.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724505. 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) = -231.601841303 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625932 0.000811563 0.002123481 2 6 -0.001943452 -0.006419196 -0.002297574 3 6 0.003050354 0.005823610 0.000962081 4 6 -0.003023800 -0.003514422 0.005579051 5 6 0.006011850 0.008761828 -0.002811478 6 6 -0.003866256 -0.002957155 -0.001372626 7 1 -0.000174583 -0.000414824 -0.000758925 8 1 0.001692692 0.000941568 0.001163352 9 1 -0.000052074 -0.000714230 -0.001902531 10 1 -0.000075547 -0.000689435 0.000226630 11 1 0.000740109 -0.000545891 -0.000318900 12 1 -0.000360212 -0.000031172 0.000056098 13 1 -0.001264245 -0.000373155 -0.001542499 14 1 -0.000843024 -0.002115209 -0.000669133 15 1 0.000949968 0.001381147 0.001408511 16 1 -0.000215850 0.000054973 0.000154464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008761828 RMS 0.002602989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005932407 RMS 0.001225207 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19563 0.00203 0.01404 0.01673 0.01726 Eigenvalues --- 0.02143 0.02327 0.02835 0.02892 0.03305 Eigenvalues --- 0.03882 0.05028 0.05262 0.05726 0.05805 Eigenvalues --- 0.06117 0.06475 0.06984 0.07168 0.07419 Eigenvalues --- 0.07849 0.08439 0.09730 0.12390 0.15319 Eigenvalues --- 0.16395 0.19719 0.30262 0.33078 0.36142 Eigenvalues --- 0.38015 0.38171 0.38242 0.38474 0.38727 Eigenvalues --- 0.38796 0.38912 0.38952 0.41117 0.42020 Eigenvalues --- 0.44773 0.504331000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60034 -0.53809 -0.23862 -0.22352 0.21228 R13 D42 D17 D39 D35 1 0.20430 -0.11458 0.11132 -0.10514 -0.10330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06535 0.21228 0.00223 -0.19563 2 R2 -0.57835 -0.53809 0.00082 0.00203 3 R3 0.00417 -0.00298 0.00024 0.01404 4 R4 0.00347 -0.00288 -0.00133 0.01673 5 R5 -0.06571 -0.23862 0.00134 0.01726 6 R6 0.00000 0.00423 -0.00061 0.02143 7 R7 0.57931 0.60034 -0.00049 0.02327 8 R8 -0.00415 0.00068 -0.00116 0.02835 9 R9 -0.00344 0.00329 -0.00052 0.02892 10 R10 -0.06357 -0.22352 -0.00071 0.03305 11 R11 -0.00344 0.00381 -0.00098 0.03882 12 R12 -0.00415 0.00106 0.00134 0.05028 13 R13 0.06449 0.20430 0.00132 0.05262 14 R14 0.00000 0.00561 -0.00016 0.05726 15 R15 0.00347 -0.00325 -0.00046 0.05805 16 R16 0.00417 -0.00219 -0.00010 0.06117 17 A1 0.10892 0.09652 -0.00171 0.06475 18 A2 -0.04642 -0.03027 0.00037 0.06984 19 A3 -0.01767 -0.03039 -0.00164 0.07168 20 A4 0.04691 -0.00609 0.00027 0.07419 21 A5 0.00764 0.02481 -0.00025 0.07849 22 A6 -0.01743 0.00327 0.00141 0.08439 23 A7 0.00676 0.00877 -0.00038 0.09730 24 A8 -0.01342 -0.01072 0.00005 0.12390 25 A9 0.00684 -0.00009 -0.00221 0.15319 26 A10 -0.10843 -0.09481 0.00219 0.16395 27 A11 0.04281 0.03805 -0.00145 0.19719 28 A12 0.01724 0.03666 -0.00146 0.30262 29 A13 -0.04528 -0.01422 0.00189 0.33078 30 A14 -0.00672 -0.02552 -0.00021 0.36142 31 A15 0.01506 -0.01237 0.00014 0.38015 32 A16 -0.10856 -0.08688 -0.00034 0.38171 33 A17 -0.00968 -0.01982 -0.00009 0.38242 34 A18 -0.04440 -0.00065 -0.00024 0.38474 35 A19 0.01677 0.02626 0.00015 0.38727 36 A20 0.04430 0.03059 0.00038 0.38796 37 A21 0.01666 -0.00598 -0.00006 0.38912 38 A22 -0.00687 -0.00943 -0.00023 0.38952 39 A23 0.01435 0.00749 0.00107 0.41117 40 A24 -0.00745 -0.00116 -0.00069 0.42020 41 A25 0.10613 0.09112 0.00890 0.44773 42 A26 0.01188 0.02344 -0.00294 0.50433 43 A27 0.04519 0.01399 0.000001000.00000 44 A28 -0.02145 -0.03201 0.000001000.00000 45 A29 -0.04337 -0.03944 0.000001000.00000 46 A30 -0.01818 0.00681 0.000001000.00000 47 D1 0.05431 0.04676 0.000001000.00000 48 D2 0.05260 0.05384 0.000001000.00000 49 D3 0.16631 0.09200 0.000001000.00000 50 D4 0.16460 0.09909 0.000001000.00000 51 D5 -0.01458 -0.03093 0.000001000.00000 52 D6 -0.01629 -0.02384 0.000001000.00000 53 D7 -0.00556 -0.00109 0.000001000.00000 54 D8 -0.00203 0.01245 0.000001000.00000 55 D9 0.00859 -0.00172 0.000001000.00000 56 D10 -0.01385 -0.00127 0.000001000.00000 57 D11 -0.01032 0.01227 0.000001000.00000 58 D12 0.00030 -0.00191 0.000001000.00000 59 D13 -0.00318 -0.00913 0.000001000.00000 60 D14 0.00036 0.00441 0.000001000.00000 61 D15 0.01098 -0.00976 0.000001000.00000 62 D16 0.05469 0.04535 0.000001000.00000 63 D17 0.16649 0.11132 0.000001000.00000 64 D18 -0.01542 -0.03297 0.000001000.00000 65 D19 0.05271 0.03630 0.000001000.00000 66 D20 0.16451 0.10227 0.000001000.00000 67 D21 -0.01740 -0.04202 0.000001000.00000 68 D22 0.00407 0.00509 0.000001000.00000 69 D23 0.00307 0.01435 0.000001000.00000 70 D24 0.01340 0.00412 0.000001000.00000 71 D25 -0.01017 0.00382 0.000001000.00000 72 D26 -0.01117 0.01309 0.000001000.00000 73 D27 -0.00084 0.00285 0.000001000.00000 74 D28 0.00081 -0.01495 0.000001000.00000 75 D29 -0.00019 -0.00568 0.000001000.00000 76 D30 0.01014 -0.01592 0.000001000.00000 77 D31 -0.05442 -0.05473 0.000001000.00000 78 D32 -0.05325 -0.04381 0.000001000.00000 79 D33 0.01439 0.01065 0.000001000.00000 80 D34 0.01556 0.02157 0.000001000.00000 81 D35 -0.16668 -0.10330 0.000001000.00000 82 D36 -0.16551 -0.09238 0.000001000.00000 83 D37 -0.05798 -0.04250 0.000001000.00000 84 D38 0.01159 0.02867 0.000001000.00000 85 D39 -0.16802 -0.10514 0.000001000.00000 86 D40 -0.05522 -0.05194 0.000001000.00000 87 D41 0.01434 0.01924 0.000001000.00000 88 D42 -0.16527 -0.11458 0.000001000.00000 RFO step: Lambda0=2.533448799D-05 Lambda=-1.01257931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03809817 RMS(Int)= 0.00063267 Iteration 2 RMS(Cart)= 0.00077945 RMS(Int)= 0.00017929 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 -0.00165 0.00000 -0.00553 -0.00545 2.60817 R2 4.06816 -0.00076 0.00000 -0.00640 -0.00638 4.06177 R3 2.02873 0.00014 0.00000 0.00081 0.00081 2.02955 R4 2.03049 -0.00029 0.00000 -0.00138 -0.00138 2.02912 R5 2.59883 0.00409 0.00000 0.01899 0.01893 2.61776 R6 2.03554 -0.00075 0.00000 0.00072 0.00072 2.03626 R7 4.07162 0.00202 0.00000 -0.00622 -0.00625 4.06537 R8 2.02907 0.00025 0.00000 0.00078 0.00078 2.02985 R9 2.02858 -0.00016 0.00000 0.00054 0.00054 2.02912 R10 2.61627 -0.00593 0.00000 -0.01321 -0.01315 2.60312 R11 2.03033 -0.00052 0.00000 -0.00074 -0.00074 2.02959 R12 2.02807 0.00014 0.00000 0.00006 0.00006 2.02814 R13 2.60588 0.00408 0.00000 0.00605 0.00598 2.61186 R14 2.03621 -0.00162 0.00000 -0.00162 -0.00162 2.03458 R15 2.02899 -0.00008 0.00000 0.00086 0.00086 2.02985 R16 2.02919 0.00006 0.00000 -0.00077 -0.00077 2.02843 A1 1.79961 -0.00081 0.00000 -0.00370 -0.00404 1.79557 A2 2.08825 -0.00014 0.00000 -0.00502 -0.00507 2.08317 A3 2.07817 0.00021 0.00000 0.01388 0.01395 2.09212 A4 1.74596 0.00115 0.00000 -0.00364 -0.00342 1.74254 A5 1.60011 -0.00004 0.00000 -0.00562 -0.00557 1.59454 A6 2.00713 -0.00021 0.00000 -0.00225 -0.00231 2.00481 A7 2.13061 0.00168 0.00000 0.00064 0.00031 2.13092 A8 2.04691 -0.00025 0.00000 -0.00010 -0.00020 2.04671 A9 2.05750 -0.00162 0.00000 -0.01009 -0.01018 2.04731 A10 1.80076 -0.00041 0.00000 0.00212 0.00170 1.80246 A11 2.08720 -0.00039 0.00000 -0.01437 -0.01447 2.07273 A12 2.10360 -0.00095 0.00000 -0.01766 -0.01805 2.08555 A13 1.76168 0.00084 0.00000 0.01187 0.01213 1.77381 A14 1.55084 0.00162 0.00000 0.03338 0.03366 1.58451 A15 1.99738 0.00045 0.00000 0.01150 0.01079 2.00818 A16 1.79055 -0.00036 0.00000 -0.00833 -0.00868 1.78187 A17 1.58819 0.00048 0.00000 0.01573 0.01570 1.60389 A18 1.74578 0.00076 0.00000 -0.00049 -0.00018 1.74560 A19 2.06484 -0.00035 0.00000 -0.00584 -0.00575 2.05908 A20 2.10432 0.00025 0.00000 0.00739 0.00740 2.11171 A21 2.01394 -0.00033 0.00000 -0.00478 -0.00483 2.00911 A22 2.10328 0.00246 0.00000 0.00207 0.00175 2.10503 A23 2.06283 -0.00078 0.00000 0.00289 0.00301 2.06584 A24 2.07249 -0.00194 0.00000 -0.00924 -0.00918 2.06331 A25 1.79494 0.00071 0.00000 -0.00272 -0.00326 1.79167 A26 1.58440 0.00014 0.00000 0.00625 0.00649 1.59089 A27 1.77510 -0.00073 0.00000 -0.01670 -0.01645 1.75865 A28 2.07182 -0.00015 0.00000 -0.00621 -0.00626 2.06556 A29 2.08650 0.00053 0.00000 0.01707 0.01719 2.10368 A30 2.01070 -0.00050 0.00000 -0.00502 -0.00507 2.00562 D1 1.17610 -0.00117 0.00000 -0.02621 -0.02650 1.14960 D2 -1.62988 -0.00020 0.00000 0.00793 0.00783 -1.62205 D3 3.09216 -0.00037 0.00000 -0.03552 -0.03573 3.05643 D4 0.28618 0.00061 0.00000 -0.00138 -0.00140 0.28478 D5 -0.55935 -0.00071 0.00000 -0.02186 -0.02193 -0.58128 D6 2.91786 0.00026 0.00000 0.01229 0.01240 2.93026 D7 -0.08458 -0.00043 0.00000 0.05370 0.05357 -0.03101 D8 -2.17413 -0.00043 0.00000 0.05883 0.05878 -2.11535 D9 2.08516 0.00014 0.00000 0.06445 0.06439 2.14955 D10 -2.24616 -0.00045 0.00000 0.06199 0.06191 -2.18426 D11 1.94747 -0.00044 0.00000 0.06713 0.06712 2.01460 D12 -0.07642 0.00012 0.00000 0.07274 0.07273 -0.00369 D13 2.01668 -0.00036 0.00000 0.06590 0.06581 2.08249 D14 -0.07287 -0.00036 0.00000 0.07104 0.07103 -0.00184 D15 -2.09676 0.00021 0.00000 0.07665 0.07663 -2.02013 D16 -1.06868 -0.00051 0.00000 -0.02944 -0.02934 -1.09802 D17 -3.00452 -0.00109 0.00000 -0.03893 -0.03874 -3.04326 D18 0.61663 0.00090 0.00000 0.00657 0.00632 0.62296 D19 1.73537 -0.00123 0.00000 -0.06194 -0.06185 1.67352 D20 -0.20048 -0.00181 0.00000 -0.07143 -0.07125 -0.27173 D21 -2.86251 0.00018 0.00000 -0.02593 -0.02619 -2.88870 D22 -0.12892 0.00055 0.00000 0.04724 0.04727 -0.08165 D23 1.95377 0.00026 0.00000 0.04417 0.04416 1.99793 D24 -2.30460 0.00010 0.00000 0.04246 0.04248 -2.26212 D25 2.03834 0.00030 0.00000 0.03719 0.03706 2.07540 D26 -2.16215 0.00001 0.00000 0.03412 0.03395 -2.12820 D27 -0.13734 -0.00014 0.00000 0.03242 0.03227 -0.10507 D28 -2.24319 0.00115 0.00000 0.05652 0.05659 -2.18660 D29 -0.16050 0.00086 0.00000 0.05345 0.05348 -0.10702 D30 1.86431 0.00071 0.00000 0.05174 0.05180 1.91611 D31 1.22071 -0.00183 0.00000 -0.00871 -0.00902 1.21169 D32 -1.60066 -0.00057 0.00000 0.00790 0.00775 -1.59291 D33 -0.49110 -0.00209 0.00000 -0.02063 -0.02074 -0.51184 D34 2.97072 -0.00083 0.00000 -0.00403 -0.00396 2.96675 D35 3.13747 -0.00102 0.00000 -0.01189 -0.01212 3.12535 D36 0.31610 0.00023 0.00000 0.00472 0.00466 0.32076 D37 -1.11339 -0.00018 0.00000 -0.04734 -0.04738 -1.16076 D38 0.59863 0.00036 0.00000 -0.04346 -0.04355 0.55508 D39 -3.06150 -0.00002 0.00000 -0.03272 -0.03259 -3.09410 D40 1.70624 -0.00123 0.00000 -0.06184 -0.06193 1.64431 D41 -2.86492 -0.00069 0.00000 -0.05796 -0.05811 -2.92303 D42 -0.24187 -0.00107 0.00000 -0.04722 -0.04715 -0.28902 Item Value Threshold Converged? Maximum Force 0.005932 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.098438 0.001800 NO RMS Displacement 0.038171 0.001200 NO Predicted change in Energy=-5.419912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613813 -2.711822 -0.081366 2 6 0 -1.381754 -1.565986 -0.128602 3 6 0 -0.873523 -0.357296 -0.575490 4 6 0 0.676875 0.083647 0.849267 5 6 0 0.534359 -0.942112 1.757586 6 6 0 0.859773 -2.239775 1.410489 7 1 0 -1.027836 -3.605891 0.346045 8 1 0 -2.257490 -1.532414 0.498337 9 1 0 -0.111285 -0.788560 2.605378 10 1 0 1.654965 -2.394962 0.705230 11 1 0 0.707391 -3.044405 2.104413 12 1 0 0.148670 -2.875370 -0.819496 13 1 0 -1.489025 0.520131 -0.504268 14 1 0 -0.159571 -0.348152 -1.377459 15 1 0 1.440946 -0.009198 0.100213 16 1 0 0.412100 1.091173 1.107414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380183 0.000000 3 C 2.419794 1.385258 0.000000 4 C 3.216613 2.813445 2.151302 0.000000 5 C 2.798556 2.760147 2.787002 1.377510 0.000000 6 C 2.149399 2.801292 3.239159 2.397229 1.382136 7 H 1.073990 2.124091 3.380297 4.095359 3.395382 8 H 2.104456 1.077541 2.109354 3.368279 3.119068 9 H 3.342165 3.113379 3.299230 2.113260 1.076655 10 H 2.422082 3.256399 3.490784 2.668503 2.115179 11 H 2.575620 3.396558 4.111170 3.370613 2.137724 12 H 1.073762 2.129324 2.728573 3.437958 3.244625 13 H 3.374962 2.122385 1.074149 2.591082 3.368712 14 H 2.733703 2.129904 1.073762 2.417521 3.265399 15 H 3.399880 3.231653 2.436085 1.074014 2.106920 16 H 4.114422 3.436007 2.565747 1.073245 2.138204 6 7 8 9 10 6 C 0.000000 7 H 2.561715 0.000000 8 H 3.324111 2.415482 0.000000 9 H 2.115831 3.725856 3.098247 0.000000 10 H 1.074152 2.965262 4.011745 3.051349 0.000000 11 H 1.073397 2.533404 3.695419 2.451537 1.810355 12 H 2.425383 1.810059 3.054476 4.018970 2.196476 13 H 4.098809 4.237899 2.410124 3.644275 4.454810 14 H 3.519937 3.786451 3.053253 4.007404 3.437959 15 H 2.651426 4.369384 4.019592 3.048390 2.470571 16 H 3.374533 4.971469 3.792215 2.459923 3.722848 11 12 13 14 15 11 H 0.000000 12 H 2.981608 0.000000 13 H 4.933091 3.782968 0.000000 14 H 4.488300 2.606370 1.812133 0.000000 15 H 3.710445 3.275788 3.038144 2.204554 0.000000 16 H 4.264294 4.417674 2.556929 2.927979 1.812124 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 1.049428 1.219510 -0.207187 2 6 0 1.389893 0.030936 0.406229 3 6 0 1.090853 -1.199382 -0.155760 4 6 0 -1.059798 -1.209021 -0.207766 5 6 0 -1.369364 -0.031898 0.437280 6 6 0 -1.099096 1.187305 -0.155001 7 1 0 1.231551 2.146621 0.303451 8 1 0 1.573203 0.058008 1.467719 9 1 0 -1.522695 -0.057476 1.502654 10 1 0 -1.147725 1.256073 -1.225847 11 1 0 -1.300700 2.103552 0.366561 12 1 0 1.047895 1.286979 -1.278826 13 1 0 1.297824 -2.089450 0.408808 14 1 0 1.131897 -1.317422 -1.222224 15 1 0 -1.069361 -1.212622 -1.281732 16 1 0 -1.253386 -2.158958 0.252666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366729 3.7577138 2.3876422 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 228.8917135806 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999295 -0.000162 -0.001039 0.037539 Ang= -4.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724533. 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) = -231.602243040 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798199 -0.000701351 0.002869417 2 6 0.001077328 0.002324187 -0.003186404 3 6 -0.002012424 -0.003002542 0.001724581 4 6 -0.003421825 0.000542709 -0.002024807 5 6 0.005774440 -0.002278317 0.003071501 6 6 -0.002538614 0.001230903 -0.000808654 7 1 -0.000204201 -0.000484426 -0.001272503 8 1 0.001029776 0.000093169 -0.000176489 9 1 0.000502228 0.000031229 -0.000599374 10 1 0.000397996 -0.000536818 0.000657803 11 1 -0.000291921 0.000528786 0.000610252 12 1 -0.000484556 0.000781446 -0.000700341 13 1 0.000794696 0.000555073 -0.000983834 14 1 0.000045525 -0.000299128 -0.000033922 15 1 0.000519920 0.001512540 -0.000003609 16 1 -0.000390169 -0.000297460 0.000856382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774440 RMS 0.001625940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808888 RMS 0.000714377 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 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 --- -0.19563 0.00011 0.01491 0.01718 0.01954 Eigenvalues --- 0.02219 0.02383 0.02878 0.02925 0.03292 Eigenvalues --- 0.03962 0.05044 0.05290 0.05737 0.05818 Eigenvalues --- 0.06121 0.06494 0.07003 0.07175 0.07464 Eigenvalues --- 0.07858 0.08430 0.09748 0.12289 0.15347 Eigenvalues --- 0.16392 0.19733 0.30287 0.33133 0.36146 Eigenvalues --- 0.38015 0.38171 0.38243 0.38476 0.38728 Eigenvalues --- 0.38798 0.38913 0.38953 0.41162 0.42103 Eigenvalues --- 0.44934 0.505891000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60025 -0.53838 -0.23878 -0.22315 0.21248 R13 D42 D17 D39 D35 1 0.20439 -0.11364 0.11057 -0.10563 -0.10325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06553 0.21248 -0.00024 -0.19563 2 R2 -0.57911 -0.53838 0.00058 0.00011 3 R3 0.00415 -0.00297 -0.00052 0.01491 4 R4 0.00345 -0.00289 0.00016 0.01718 5 R5 -0.06607 -0.23878 -0.00095 0.01954 6 R6 0.00000 0.00441 0.00070 0.02219 7 R7 0.57844 0.60025 -0.00088 0.02383 8 R8 -0.00417 0.00071 0.00034 0.02878 9 R9 -0.00346 0.00329 0.00069 0.02925 10 R10 -0.06344 -0.22315 0.00004 0.03292 11 R11 -0.00346 0.00379 0.00062 0.03962 12 R12 -0.00417 0.00104 -0.00022 0.05044 13 R13 0.06402 0.20439 -0.00075 0.05290 14 R14 0.00000 0.00586 0.00027 0.05737 15 R15 0.00345 -0.00324 -0.00028 0.05818 16 R16 0.00415 -0.00219 -0.00014 0.06121 17 A1 0.10950 0.09644 0.00029 0.06494 18 A2 -0.04456 -0.02896 -0.00042 0.07003 19 A3 -0.01760 -0.03005 -0.00015 0.07175 20 A4 0.04692 -0.00641 -0.00069 0.07464 21 A5 0.00616 0.02364 -0.00020 0.07858 22 A6 -0.01663 0.00381 -0.00035 0.08430 23 A7 0.00287 0.00447 0.00002 0.09748 24 A8 -0.01121 -0.00849 -0.00002 0.12289 25 A9 0.00830 0.00196 0.00096 0.15347 26 A10 -0.10900 -0.09653 -0.00057 0.16392 27 A11 0.04639 0.04060 0.00083 0.19733 28 A12 0.01978 0.03900 -0.00029 0.30287 29 A13 -0.04688 -0.01432 0.00294 0.33133 30 A14 -0.00814 -0.02633 -0.00005 0.36146 31 A15 0.01798 -0.00981 -0.00007 0.38015 32 A16 -0.10678 -0.08590 0.00012 0.38171 33 A17 -0.01143 -0.02076 -0.00002 0.38243 34 A18 -0.04399 -0.00056 -0.00022 0.38476 35 A19 0.01876 0.02783 -0.00008 0.38728 36 A20 0.04275 0.02956 -0.00016 0.38798 37 A21 0.01732 -0.00571 -0.00009 0.38913 38 A22 -0.00298 -0.00590 0.00009 0.38953 39 A23 0.01244 0.00586 0.00060 0.41162 40 A24 -0.00953 -0.00272 0.00390 0.42103 41 A25 0.10684 0.09190 -0.00178 0.44934 42 A26 0.01150 0.02346 -0.00314 0.50589 43 A27 0.04374 0.01235 0.000001000.00000 44 A28 -0.02037 -0.03099 0.000001000.00000 45 A29 -0.04275 -0.03909 0.000001000.00000 46 A30 -0.01753 0.00738 0.000001000.00000 47 D1 0.05370 0.04747 0.000001000.00000 48 D2 0.05223 0.05347 0.000001000.00000 49 D3 0.16578 0.09206 0.000001000.00000 50 D4 0.16431 0.09806 0.000001000.00000 51 D5 -0.01571 -0.03076 0.000001000.00000 52 D6 -0.01718 -0.02476 0.000001000.00000 53 D7 -0.00355 -0.00013 0.000001000.00000 54 D8 -0.00155 0.01190 0.000001000.00000 55 D9 0.00891 -0.00223 0.000001000.00000 56 D10 -0.01257 -0.00073 0.000001000.00000 57 D11 -0.01057 0.01130 0.000001000.00000 58 D12 -0.00011 -0.00283 0.000001000.00000 59 D13 -0.00197 -0.00873 0.000001000.00000 60 D14 0.00004 0.00330 0.000001000.00000 61 D15 0.01049 -0.01083 0.000001000.00000 62 D16 0.05572 0.04609 0.000001000.00000 63 D17 0.16615 0.11057 0.000001000.00000 64 D18 -0.01383 -0.03137 0.000001000.00000 65 D19 0.05329 0.03800 0.000001000.00000 66 D20 0.16372 0.10248 0.000001000.00000 67 D21 -0.01627 -0.03946 0.000001000.00000 68 D22 0.00147 0.00264 0.000001000.00000 69 D23 0.00106 0.01244 0.000001000.00000 70 D24 0.01095 0.00212 0.000001000.00000 71 D25 -0.01101 0.00247 0.000001000.00000 72 D26 -0.01142 0.01227 0.000001000.00000 73 D27 -0.00153 0.00195 0.000001000.00000 74 D28 0.00016 -0.01544 0.000001000.00000 75 D29 -0.00025 -0.00565 0.000001000.00000 76 D30 0.00964 -0.01596 0.000001000.00000 77 D31 -0.05602 -0.05425 0.000001000.00000 78 D32 -0.05403 -0.04461 0.000001000.00000 79 D33 0.01266 0.01075 0.000001000.00000 80 D34 0.01466 0.02039 0.000001000.00000 81 D35 -0.16827 -0.10325 0.000001000.00000 82 D36 -0.16628 -0.09361 0.000001000.00000 83 D37 -0.05647 -0.04252 0.000001000.00000 84 D38 0.01259 0.02872 0.000001000.00000 85 D39 -0.16782 -0.10563 0.000001000.00000 86 D40 -0.05432 -0.05053 0.000001000.00000 87 D41 0.01474 0.02072 0.000001000.00000 88 D42 -0.16567 -0.11364 0.000001000.00000 RFO step: Lambda0=3.065259678D-07 Lambda=-6.96836964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09251655 RMS(Int)= 0.00365707 Iteration 2 RMS(Cart)= 0.00454332 RMS(Int)= 0.00122296 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00122296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60817 -0.00029 0.00000 0.01297 0.01294 2.62111 R2 4.06177 0.00128 0.00000 0.00941 0.00921 4.07099 R3 2.02955 -0.00002 0.00000 -0.00003 -0.00003 2.02952 R4 2.02912 0.00002 0.00000 0.00001 0.00001 2.02912 R5 2.61776 -0.00281 0.00000 -0.02873 -0.02874 2.58902 R6 2.03626 -0.00094 0.00000 -0.00079 -0.00079 2.03547 R7 4.06537 0.00045 0.00000 -0.01473 -0.01453 4.05085 R8 2.02985 -0.00007 0.00000 -0.00215 -0.00215 2.02769 R9 2.02912 0.00005 0.00000 0.00054 0.00054 2.02966 R10 2.60312 0.00174 0.00000 0.02158 0.02167 2.62479 R11 2.02959 0.00024 0.00000 0.00075 0.00075 2.03034 R12 2.02814 0.00002 0.00000 0.00099 0.00099 2.02913 R13 2.61186 -0.00145 0.00000 -0.01832 -0.01839 2.59347 R14 2.03458 -0.00077 0.00000 0.00009 0.00009 2.03467 R15 2.02985 -0.00006 0.00000 -0.00008 -0.00008 2.02977 R16 2.02843 0.00004 0.00000 -0.00082 -0.00082 2.02760 A1 1.79557 0.00006 0.00000 0.01436 0.01033 1.80590 A2 2.08317 0.00027 0.00000 -0.02584 -0.02610 2.05707 A3 2.09212 -0.00086 0.00000 -0.01315 -0.01349 2.07863 A4 1.74254 0.00077 0.00000 0.03115 0.03357 1.77611 A5 1.59454 0.00024 0.00000 0.02910 0.03009 1.62463 A6 2.00481 0.00006 0.00000 0.00453 0.00277 2.00758 A7 2.13092 0.00152 0.00000 0.01186 0.01009 2.14100 A8 2.04671 -0.00082 0.00000 -0.00183 -0.00111 2.04561 A9 2.04731 -0.00075 0.00000 -0.00715 -0.00651 2.04080 A10 1.80246 0.00014 0.00000 -0.01789 -0.02130 1.78116 A11 2.07273 0.00016 0.00000 0.04246 0.04116 2.11389 A12 2.08555 0.00017 0.00000 0.00220 0.00224 2.08779 A13 1.77381 0.00006 0.00000 -0.07602 -0.07334 1.70047 A14 1.58451 -0.00024 0.00000 0.03583 0.03697 1.62147 A15 2.00818 -0.00033 0.00000 -0.01659 -0.01674 1.99144 A16 1.78187 0.00053 0.00000 0.01217 0.00847 1.79034 A17 1.60389 -0.00047 0.00000 -0.00679 -0.00605 1.59784 A18 1.74560 0.00057 0.00000 0.01360 0.01558 1.76118 A19 2.05908 0.00024 0.00000 0.02093 0.02111 2.08019 A20 2.11171 -0.00042 0.00000 -0.02444 -0.02389 2.08782 A21 2.00911 -0.00013 0.00000 -0.00503 -0.00529 2.00383 A22 2.10503 0.00072 0.00000 0.00427 0.00211 2.10715 A23 2.06584 -0.00068 0.00000 -0.00200 -0.00119 2.06465 A24 2.06331 -0.00040 0.00000 0.00251 0.00341 2.06671 A25 1.79167 0.00031 0.00000 -0.03316 -0.03694 1.75473 A26 1.59089 -0.00048 0.00000 0.04977 0.05072 1.64161 A27 1.75865 0.00082 0.00000 -0.04877 -0.04595 1.71270 A28 2.06556 0.00041 0.00000 -0.01061 -0.01020 2.05537 A29 2.10368 -0.00076 0.00000 0.03406 0.03333 2.13701 A30 2.00562 0.00004 0.00000 -0.00731 -0.00704 1.99858 D1 1.14960 -0.00049 0.00000 -0.05637 -0.05781 1.09179 D2 -1.62205 -0.00016 0.00000 -0.06351 -0.06397 -1.68602 D3 3.05643 0.00061 0.00000 -0.01973 -0.02156 3.03487 D4 0.28478 0.00094 0.00000 -0.02687 -0.02771 0.25707 D5 -0.58128 -0.00055 0.00000 -0.09585 -0.09565 -0.67693 D6 2.93026 -0.00022 0.00000 -0.10299 -0.10180 2.82845 D7 -0.03101 0.00062 0.00000 0.15440 0.15339 0.12238 D8 -2.11535 0.00028 0.00000 0.15696 0.15689 -1.95846 D9 2.14955 0.00025 0.00000 0.15901 0.15961 2.30916 D10 -2.18426 0.00001 0.00000 0.16525 0.16451 -2.01974 D11 2.01460 -0.00033 0.00000 0.16780 0.16801 2.18261 D12 -0.00369 -0.00037 0.00000 0.16986 0.17073 0.16704 D13 2.08249 -0.00019 0.00000 0.15130 0.15015 2.23264 D14 -0.00184 -0.00053 0.00000 0.15386 0.15365 0.15181 D15 -2.02013 -0.00056 0.00000 0.15591 0.15636 -1.86376 D16 -1.09802 0.00046 0.00000 -0.06976 -0.06897 -1.16699 D17 -3.04326 0.00021 0.00000 0.01630 0.01821 -3.02506 D18 0.62296 0.00031 0.00000 -0.03714 -0.03716 0.58580 D19 1.67352 0.00011 0.00000 -0.06155 -0.06176 1.61175 D20 -0.27173 -0.00013 0.00000 0.02451 0.02542 -0.24631 D21 -2.88870 -0.00003 0.00000 -0.02893 -0.02995 -2.91865 D22 -0.08165 0.00043 0.00000 0.14047 0.13996 0.05831 D23 1.99793 0.00064 0.00000 0.16225 0.16156 2.15949 D24 -2.26212 0.00048 0.00000 0.15733 0.15673 -2.10540 D25 2.07540 0.00069 0.00000 0.14819 0.14900 2.22440 D26 -2.12820 0.00090 0.00000 0.16998 0.17060 -1.95760 D27 -0.10507 0.00073 0.00000 0.16506 0.16577 0.06070 D28 -2.18660 0.00030 0.00000 0.13085 0.13090 -2.05570 D29 -0.10702 0.00051 0.00000 0.15264 0.15250 0.04548 D30 1.91611 0.00035 0.00000 0.14772 0.14767 2.06378 D31 1.21169 -0.00166 0.00000 -0.03648 -0.03757 1.17411 D32 -1.59291 -0.00040 0.00000 -0.05284 -0.05295 -1.64586 D33 -0.51184 -0.00148 0.00000 -0.04172 -0.04187 -0.55371 D34 2.96675 -0.00022 0.00000 -0.05808 -0.05725 2.90950 D35 3.12535 -0.00076 0.00000 -0.02162 -0.02295 3.10240 D36 0.32076 0.00050 0.00000 -0.03798 -0.03833 0.28243 D37 -1.16076 0.00175 0.00000 -0.08465 -0.08359 -1.24435 D38 0.55508 0.00149 0.00000 -0.04850 -0.04839 0.50669 D39 -3.09410 0.00085 0.00000 -0.01574 -0.01393 -3.10802 D40 1.64431 0.00044 0.00000 -0.06917 -0.06905 1.57526 D41 -2.92303 0.00018 0.00000 -0.03302 -0.03386 -2.95689 D42 -0.28902 -0.00046 0.00000 -0.00025 0.00060 -0.28842 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.257822 0.001800 NO RMS Displacement 0.092836 0.001200 NO Predicted change in Energy=-5.537637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651688 -2.723225 -0.021542 2 6 0 -1.370850 -1.542104 -0.129300 3 6 0 -0.824826 -0.386074 -0.621736 4 6 0 0.622239 0.101744 0.882632 5 6 0 0.524436 -0.973519 1.756421 6 6 0 0.917924 -2.229962 1.369106 7 1 0 -1.123424 -3.555301 0.466858 8 1 0 -2.250316 -1.443301 0.484683 9 1 0 -0.126117 -0.880550 2.609311 10 1 0 1.697370 -2.305774 0.633970 11 1 0 0.826477 -3.085085 2.010703 12 1 0 0.040559 -2.985868 -0.799221 13 1 0 -1.368463 0.538677 -0.596383 14 1 0 -0.082700 -0.437458 -1.396454 15 1 0 1.414495 0.116862 0.157057 16 1 0 0.275667 1.069947 1.191587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387030 0.000000 3 C 2.419191 1.370051 0.000000 4 C 3.228138 2.774644 2.143615 0.000000 5 C 2.757878 2.733375 2.796646 1.388980 0.000000 6 C 2.154273 2.820790 3.224989 2.400196 1.372404 7 H 1.073973 2.114139 3.364253 4.073596 3.323253 8 H 2.109521 1.077125 2.091390 3.285894 3.088245 9 H 3.254699 3.080098 3.342509 2.122818 1.076701 10 H 2.474275 3.252652 3.409329 2.648374 2.100136 11 H 2.538885 3.433460 4.115969 3.386759 2.148161 12 H 1.073765 2.127281 2.745783 3.563753 3.288615 13 H 3.388837 2.132563 1.073009 2.518192 3.377202 14 H 2.727428 2.117841 1.074048 2.445795 3.255242 15 H 3.516690 3.254584 2.423638 1.074410 2.130517 16 H 4.088989 3.358359 2.572785 1.073770 2.134638 6 7 8 9 10 6 C 0.000000 7 H 2.595703 0.000000 8 H 3.382127 2.393897 0.000000 9 H 2.109276 3.569176 3.056625 0.000000 10 H 1.074108 3.089680 4.043559 3.042752 0.000000 11 H 1.072961 2.531141 3.806684 2.475024 1.805872 12 H 2.458212 1.811647 3.045657 4.009768 2.293815 13 H 4.093418 4.236883 2.423759 3.719422 4.359358 14 H 3.444219 3.778357 3.041209 4.030431 3.283577 15 H 2.687606 4.474571 3.996534 3.062983 2.485283 16 H 3.366513 4.886267 3.632729 2.444547 3.705087 11 12 13 14 15 11 H 0.000000 12 H 2.919449 0.000000 13 H 4.974567 3.801172 0.000000 14 H 4.409677 2.620358 1.801705 0.000000 15 H 3.746229 3.525493 2.913838 2.227613 0.000000 16 H 4.270672 4.524183 2.486412 3.016398 1.809849 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 1.008871 1.261935 -0.140198 2 6 0 1.378032 0.039899 0.402206 3 6 0 1.122965 -1.153211 -0.221067 4 6 0 -1.016910 -1.251446 -0.141234 5 6 0 -1.354012 -0.036185 0.440802 6 6 0 -1.140455 1.144061 -0.226211 7 1 0 1.156142 2.141621 0.458035 8 1 0 1.559702 0.006872 1.463386 9 1 0 -1.496587 -0.003289 1.507514 10 1 0 -1.172625 1.125036 -1.299668 11 1 0 -1.362354 2.099406 0.208900 12 1 0 1.100924 1.412274 -1.199394 13 1 0 1.323060 -2.087657 0.266910 14 1 0 1.139876 -1.206097 -1.293679 15 1 0 -1.080996 -1.356885 -1.208536 16 1 0 -1.158087 -2.161600 0.410737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5296264 3.7858384 2.3989690 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 229.1721478635 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000833 -0.000042 -0.013085 Ang= 1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724519. 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) = -231.600860145 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.006009521 0.003666428 -0.003327401 2 6 -0.005857374 -0.009514112 0.000446741 3 6 0.006357799 0.008742135 -0.001447277 4 6 -0.002533695 -0.005418898 0.005797922 5 6 0.008940737 0.012210076 0.001847660 6 6 -0.003782392 -0.006082404 -0.006120231 7 1 0.001612245 -0.001588038 -0.000506255 8 1 0.001348658 -0.000206644 0.001659032 9 1 -0.000185253 0.000285913 -0.001337856 10 1 -0.000425524 -0.001645985 -0.001483125 11 1 -0.000328996 0.002379016 0.003097326 12 1 0.003277738 0.000560122 0.001747699 13 1 -0.004010519 -0.001832951 -0.001875082 14 1 0.001576876 -0.000885035 0.000663960 15 1 0.000261043 -0.000583108 0.000851522 16 1 -0.000241822 -0.000086514 -0.000014636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210076 RMS 0.004003964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007736376 RMS 0.001932225 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.19566 0.00126 0.01496 0.01731 0.01961 Eigenvalues --- 0.02221 0.02395 0.02887 0.03040 0.03294 Eigenvalues --- 0.04191 0.05160 0.05367 0.05759 0.05845 Eigenvalues --- 0.06140 0.06507 0.07055 0.07183 0.07481 Eigenvalues --- 0.07893 0.08475 0.09784 0.12347 0.15376 Eigenvalues --- 0.16418 0.19858 0.30317 0.33216 0.36148 Eigenvalues --- 0.38016 0.38171 0.38243 0.38485 0.38729 Eigenvalues --- 0.38798 0.38916 0.38953 0.41222 0.42202 Eigenvalues --- 0.45166 0.506221000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59926 -0.53751 -0.23966 -0.22257 0.21241 R13 D42 D17 D39 D20 1 0.20455 -0.11519 0.11325 -0.10738 0.10530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06632 0.21241 0.00146 -0.19566 2 R2 -0.57862 -0.53751 -0.00064 0.00126 3 R3 0.00415 -0.00298 -0.00036 0.01496 4 R4 0.00345 -0.00292 0.00085 0.01731 5 R5 -0.06564 -0.23966 0.00026 0.01961 6 R6 0.00000 0.00438 0.00001 0.02221 7 R7 0.57811 0.59926 0.00020 0.02395 8 R8 -0.00417 0.00067 0.00009 0.02887 9 R9 -0.00346 0.00329 -0.00270 0.03040 10 R10 -0.06428 -0.22257 -0.00043 0.03294 11 R11 -0.00346 0.00381 -0.00516 0.04191 12 R12 -0.00417 0.00106 0.00376 0.05160 13 R13 0.06310 0.20455 0.00385 0.05367 14 R14 0.00000 0.00593 -0.00186 0.05759 15 R15 0.00345 -0.00327 -0.00197 0.05845 16 R16 0.00415 -0.00220 0.00143 0.06140 17 A1 0.11024 0.09618 -0.00075 0.06507 18 A2 -0.04787 -0.03106 0.00256 0.07055 19 A3 -0.02398 -0.03557 0.00157 0.07183 20 A4 0.04793 -0.00522 0.00263 0.07481 21 A5 0.00807 0.02629 -0.00183 0.07893 22 A6 -0.02079 0.00114 -0.00409 0.08475 23 A7 -0.00334 -0.00196 0.00174 0.09784 24 A8 -0.00831 -0.00559 0.00005 0.12347 25 A9 0.01154 0.00535 -0.00179 0.15376 26 A10 -0.10893 -0.09796 0.00315 0.16418 27 A11 0.04041 0.03684 0.00477 0.19858 28 A12 0.01748 0.03744 -0.00039 0.30317 29 A13 -0.04525 -0.01270 0.00337 0.33216 30 A14 -0.00581 -0.02434 0.00037 0.36148 31 A15 0.01542 -0.01323 0.00040 0.38016 32 A16 -0.10626 -0.08566 -0.00029 0.38171 33 A17 -0.01148 -0.02033 -0.00005 0.38243 34 A18 -0.04463 -0.00101 0.00136 0.38485 35 A19 0.02145 0.03015 0.00025 0.38729 36 A20 0.04233 0.02885 0.00018 0.38798 37 A21 0.01793 -0.00530 0.00102 0.38916 38 A22 0.00312 0.00075 0.00030 0.38953 39 A23 0.00965 0.00283 0.00170 0.41222 40 A24 -0.01285 -0.00595 0.00181 0.42202 41 A25 0.10675 0.09269 0.01157 0.45166 42 A26 0.01057 0.02349 -0.00471 0.50622 43 A27 0.04247 0.00948 0.000001000.00000 44 A28 -0.01913 -0.03031 0.000001000.00000 45 A29 -0.03825 -0.03593 0.000001000.00000 46 A30 -0.01667 0.00876 0.000001000.00000 47 D1 0.05522 0.04781 0.000001000.00000 48 D2 0.05323 0.05366 0.000001000.00000 49 D3 0.16448 0.09061 0.000001000.00000 50 D4 0.16249 0.09645 0.000001000.00000 51 D5 -0.01379 -0.03024 0.000001000.00000 52 D6 -0.01578 -0.02440 0.000001000.00000 53 D7 0.00274 0.00661 0.000001000.00000 54 D8 0.00006 0.01483 0.000001000.00000 55 D9 0.00882 -0.00001 0.000001000.00000 56 D10 -0.00874 0.00447 0.000001000.00000 57 D11 -0.01142 0.01269 0.000001000.00000 58 D12 -0.00266 -0.00215 0.000001000.00000 59 D13 0.00284 -0.00267 0.000001000.00000 60 D14 0.00016 0.00555 0.000001000.00000 61 D15 0.00892 -0.00929 0.000001000.00000 62 D16 0.05324 0.04451 0.000001000.00000 63 D17 0.16836 0.11325 0.000001000.00000 64 D18 -0.01532 -0.03300 0.000001000.00000 65 D19 0.05138 0.03655 0.000001000.00000 66 D20 0.16649 0.10530 0.000001000.00000 67 D21 -0.01719 -0.04095 0.000001000.00000 68 D22 -0.00546 -0.00086 0.000001000.00000 69 D23 -0.00361 0.01094 0.000001000.00000 70 D24 0.00672 0.00078 0.000001000.00000 71 D25 -0.01095 0.00443 0.000001000.00000 72 D26 -0.00909 0.01623 0.000001000.00000 73 D27 0.00123 0.00606 0.000001000.00000 74 D28 -0.00152 -0.01454 0.000001000.00000 75 D29 0.00034 -0.00274 0.000001000.00000 76 D30 0.01066 -0.01291 0.000001000.00000 77 D31 -0.05879 -0.05589 0.000001000.00000 78 D32 -0.05617 -0.04651 0.000001000.00000 79 D33 0.01196 0.01025 0.000001000.00000 80 D34 0.01458 0.01963 0.000001000.00000 81 D35 -0.16822 -0.10328 0.000001000.00000 82 D36 -0.16560 -0.09390 0.000001000.00000 83 D37 -0.05418 -0.04270 0.000001000.00000 84 D38 0.01343 0.02878 0.000001000.00000 85 D39 -0.16920 -0.10738 0.000001000.00000 86 D40 -0.05275 -0.05051 0.000001000.00000 87 D41 0.01485 0.02098 0.000001000.00000 88 D42 -0.16777 -0.11519 0.000001000.00000 RFO step: Lambda0=1.092524420D-05 Lambda=-2.71980362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03395585 RMS(Int)= 0.00085751 Iteration 2 RMS(Cart)= 0.00082368 RMS(Int)= 0.00039054 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00039054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62111 -0.00301 0.00000 -0.01169 -0.01181 2.60929 R2 4.07099 0.00032 0.00000 -0.02872 -0.02874 4.04224 R3 2.02952 0.00029 0.00000 0.00080 0.00080 2.03031 R4 2.02912 0.00071 0.00000 -0.00003 -0.00003 2.02909 R5 2.58902 0.00748 0.00000 0.02768 0.02776 2.61678 R6 2.03547 -0.00017 0.00000 0.00316 0.00316 2.03863 R7 4.05085 0.00299 0.00000 -0.00483 -0.00482 4.04602 R8 2.02769 0.00041 0.00000 0.00180 0.00180 2.02949 R9 2.02966 0.00065 0.00000 0.00107 0.00107 2.03073 R10 2.62479 -0.00774 0.00000 -0.01761 -0.01767 2.60712 R11 2.03034 -0.00039 0.00000 -0.00061 -0.00061 2.02974 R12 2.02913 0.00000 0.00000 -0.00012 -0.00012 2.02901 R13 2.59347 0.00493 0.00000 0.01779 0.01791 2.61138 R14 2.03467 -0.00092 0.00000 0.00105 0.00105 2.03572 R15 2.02977 0.00082 0.00000 0.00091 0.00091 2.03068 R16 2.02760 -0.00002 0.00000 0.00039 0.00039 2.02799 A1 1.80590 0.00024 0.00000 0.00453 0.00424 1.81014 A2 2.05707 -0.00023 0.00000 0.01629 0.01594 2.07301 A3 2.07863 0.00208 0.00000 0.02650 0.02581 2.10445 A4 1.77611 0.00095 0.00000 -0.02265 -0.02247 1.75364 A5 1.62463 -0.00384 0.00000 -0.05386 -0.05345 1.57118 A6 2.00758 -0.00043 0.00000 -0.00446 -0.00624 2.00134 A7 2.14100 -0.00118 0.00000 -0.02161 -0.02175 2.11926 A8 2.04561 0.00013 0.00000 0.00724 0.00720 2.05280 A9 2.04080 0.00068 0.00000 0.01035 0.01042 2.05122 A10 1.78116 0.00078 0.00000 0.02508 0.02508 1.80624 A11 2.11389 -0.00167 0.00000 -0.02932 -0.03098 2.08291 A12 2.08779 -0.00035 0.00000 -0.00776 -0.00782 2.07997 A13 1.70047 0.00274 0.00000 0.05664 0.05738 1.75785 A14 1.62147 -0.00133 0.00000 -0.02720 -0.02703 1.59444 A15 1.99144 0.00108 0.00000 0.01283 0.01272 2.00416 A16 1.79034 0.00158 0.00000 -0.00019 -0.00054 1.78980 A17 1.59784 -0.00209 0.00000 -0.00120 -0.00106 1.59679 A18 1.76118 0.00123 0.00000 0.00313 0.00321 1.76439 A19 2.08019 -0.00020 0.00000 -0.01008 -0.01017 2.07003 A20 2.08782 -0.00065 0.00000 0.00612 0.00628 2.09410 A21 2.00383 0.00045 0.00000 0.00276 0.00274 2.00656 A22 2.10715 -0.00026 0.00000 -0.01266 -0.01292 2.09423 A23 2.06465 -0.00015 0.00000 0.00591 0.00591 2.07056 A24 2.06671 -0.00016 0.00000 0.00190 0.00198 2.06869 A25 1.75473 0.00308 0.00000 0.03169 0.03161 1.78634 A26 1.64161 -0.00258 0.00000 -0.03635 -0.03628 1.60533 A27 1.71270 0.00075 0.00000 0.02394 0.02447 1.73717 A28 2.05537 0.00027 0.00000 0.00461 0.00491 2.06028 A29 2.13701 -0.00181 0.00000 -0.02389 -0.02456 2.11246 A30 1.99858 0.00090 0.00000 0.00961 0.00975 2.00833 D1 1.09179 -0.00277 0.00000 -0.00382 -0.00388 1.08791 D2 -1.68602 -0.00178 0.00000 0.00630 0.00631 -1.67970 D3 3.03487 -0.00156 0.00000 -0.02096 -0.02122 3.01366 D4 0.25707 -0.00057 0.00000 -0.01084 -0.01103 0.24604 D5 -0.67693 0.00094 0.00000 0.04850 0.04890 -0.62803 D6 2.82845 0.00193 0.00000 0.05863 0.05909 2.88754 D7 0.12238 -0.00116 0.00000 -0.04397 -0.04434 0.07804 D8 -1.95846 -0.00136 0.00000 -0.04541 -0.04543 -2.00389 D9 2.30916 -0.00189 0.00000 -0.05175 -0.05147 2.25769 D10 -2.01974 -0.00140 0.00000 -0.05428 -0.05420 -2.07394 D11 2.18261 -0.00160 0.00000 -0.05573 -0.05529 2.12732 D12 0.16704 -0.00213 0.00000 -0.06206 -0.06133 0.10571 D13 2.23264 -0.00012 0.00000 -0.03201 -0.03262 2.20002 D14 0.15181 -0.00032 0.00000 -0.03346 -0.03371 0.11810 D15 -1.86376 -0.00085 0.00000 -0.03979 -0.03975 -1.90351 D16 -1.16699 0.00116 0.00000 0.03020 0.03017 -1.13682 D17 -3.02506 -0.00209 0.00000 -0.04536 -0.04465 -3.06971 D18 0.58580 -0.00006 0.00000 0.01070 0.01066 0.59646 D19 1.61175 0.00007 0.00000 0.01952 0.01937 1.63112 D20 -0.24631 -0.00318 0.00000 -0.05604 -0.05545 -0.30176 D21 -2.91865 -0.00116 0.00000 0.00002 -0.00014 -2.91878 D22 0.05831 -0.00008 0.00000 -0.03642 -0.03679 0.02152 D23 2.15949 -0.00061 0.00000 -0.04724 -0.04771 2.11178 D24 -2.10540 -0.00047 0.00000 -0.04430 -0.04475 -2.15015 D25 2.22440 -0.00068 0.00000 -0.04050 -0.03979 2.18461 D26 -1.95760 -0.00121 0.00000 -0.05132 -0.05071 -2.00831 D27 0.06070 -0.00106 0.00000 -0.04838 -0.04775 0.01295 D28 -2.05570 0.00051 0.00000 -0.02545 -0.02539 -2.08109 D29 0.04548 -0.00001 0.00000 -0.03627 -0.03631 0.00917 D30 2.06378 0.00013 0.00000 -0.03333 -0.03335 2.03043 D31 1.17411 -0.00418 0.00000 -0.01102 -0.01101 1.16310 D32 -1.64586 -0.00215 0.00000 0.00550 0.00558 -1.64028 D33 -0.55371 -0.00258 0.00000 -0.00631 -0.00627 -0.55998 D34 2.90950 -0.00055 0.00000 0.01021 0.01032 2.91983 D35 3.10240 -0.00186 0.00000 -0.00452 -0.00456 3.09784 D36 0.28243 0.00017 0.00000 0.01201 0.01203 0.29446 D37 -1.24435 0.00190 0.00000 0.03139 0.03131 -1.21304 D38 0.50669 0.00072 0.00000 0.00837 0.00841 0.51509 D39 -3.10802 -0.00056 0.00000 -0.01204 -0.01168 -3.11970 D40 1.57526 -0.00013 0.00000 0.01557 0.01545 1.59070 D41 -2.95689 -0.00131 0.00000 -0.00746 -0.00746 -2.96435 D42 -0.28842 -0.00259 0.00000 -0.02786 -0.02754 -0.31596 Item Value Threshold Converged? Maximum Force 0.007736 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.106618 0.001800 NO RMS Displacement 0.033875 0.001200 NO Predicted change in Energy=-1.448303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648976 -2.716407 -0.042235 2 6 0 -1.389578 -1.554477 -0.131558 3 6 0 -0.831198 -0.376528 -0.598628 4 6 0 0.642656 0.098263 0.880048 5 6 0 0.532741 -0.956660 1.762333 6 6 0 0.888703 -2.230874 1.363251 7 1 0 -1.086828 -3.573353 0.435524 8 1 0 -2.276257 -1.478484 0.478216 9 1 0 -0.108253 -0.846755 2.621127 10 1 0 1.654677 -2.330865 0.616241 11 1 0 0.791149 -3.066737 2.029213 12 1 0 0.096979 -2.946684 -0.779432 13 1 0 -1.417939 0.522960 -0.591796 14 1 0 -0.082100 -0.420836 -1.367841 15 1 0 1.426721 0.075394 0.146299 16 1 0 0.328285 1.081054 1.176927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380779 0.000000 3 C 2.412014 1.384740 0.000000 4 C 3.231298 2.808001 2.141064 0.000000 5 C 2.783816 2.763968 2.787655 1.379627 0.000000 6 C 2.139063 2.807585 3.200879 2.391423 1.381882 7 H 1.074395 2.118749 3.369645 4.082827 3.351195 8 H 2.109826 1.078796 2.112368 3.341804 3.132368 9 H 3.298709 3.117682 3.333255 2.118556 1.077256 10 H 2.426737 3.229469 3.387464 2.644701 2.112039 11 H 2.547075 3.422197 4.095703 3.370438 2.142527 12 H 1.073749 2.137249 2.738596 3.510462 3.257400 13 H 3.374436 2.127996 1.073960 2.567634 3.396520 14 H 2.710761 2.126743 1.074616 2.418210 3.234676 15 H 3.483994 3.265765 2.420195 1.074090 2.115633 16 H 4.106350 3.407229 2.573236 1.073706 2.129972 6 7 8 9 10 6 C 0.000000 7 H 2.562352 0.000000 8 H 3.371402 2.409365 0.000000 9 H 2.119425 3.628885 3.113100 0.000000 10 H 1.074587 3.015342 4.024655 3.054517 0.000000 11 H 1.073167 2.514618 3.786439 2.467307 1.812092 12 H 2.393805 1.808378 3.060971 4.001953 2.180266 13 H 4.089793 4.236130 2.426400 3.730184 4.364016 14 H 3.417245 3.768284 3.056284 4.011728 3.255947 15 H 2.662575 4.440150 4.029485 3.054714 2.462294 16 H 3.364172 4.920948 3.717940 2.448005 3.703360 11 12 13 14 15 11 H 0.000000 12 H 2.895648 0.000000 13 H 4.963434 3.790595 0.000000 14 H 4.393556 2.599655 1.810376 0.000000 15 H 3.717835 3.429015 2.972741 2.194403 0.000000 16 H 4.259672 4.483695 2.547381 2.983275 1.811107 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 1.115233 1.167761 -0.159479 2 6 0 1.394406 -0.060400 0.406415 3 6 0 1.011121 -1.241550 -0.206352 4 6 0 -1.127769 -1.158229 -0.157744 5 6 0 -1.366675 0.060360 0.443369 6 6 0 -1.022400 1.230377 -0.206347 7 1 0 1.324375 2.057192 0.405760 8 1 0 1.589937 -0.089527 1.466943 9 1 0 -1.517733 0.089252 1.509589 10 1 0 -1.035849 1.234394 -1.280843 11 1 0 -1.182324 2.186523 0.253977 12 1 0 1.142800 1.297115 -1.225051 13 1 0 1.186053 -2.175222 0.294692 14 1 0 1.009943 -1.298573 -1.279453 15 1 0 -1.182564 -1.222967 -1.228480 16 1 0 -1.358139 -2.068105 0.363696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515033 3.7679714 2.3981987 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 229.1339391458 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.000506 -0.000929 0.041354 Ang= -4.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724533. 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) = -231.602083884 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349188 -0.002633484 0.003244146 2 6 0.002350589 0.002613131 -0.003275161 3 6 -0.002746293 -0.000710689 0.001071707 4 6 -0.004145053 0.001921116 -0.000368721 5 6 0.007645930 -0.003296567 0.000650861 6 6 -0.003761019 0.001216502 0.001542158 7 1 -0.000044391 -0.001008191 -0.001843198 8 1 0.002143636 -0.000032826 -0.000571755 9 1 0.000802323 -0.000170308 -0.001283885 10 1 0.000599182 -0.000702873 0.001256621 11 1 -0.000028669 0.000678432 0.001095880 12 1 -0.001234767 0.001605753 -0.001275368 13 1 0.000155191 0.000205931 -0.000716442 14 1 -0.000516525 -0.000397542 0.000123367 15 1 0.000234051 0.000578262 0.000525185 16 1 -0.000104997 0.000133354 -0.000175394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645930 RMS 0.001955479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890731 RMS 0.001071483 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.19578 -0.00320 0.01509 0.01725 0.01960 Eigenvalues --- 0.02214 0.02387 0.02835 0.03069 0.03270 Eigenvalues --- 0.04401 0.05209 0.05640 0.05808 0.05869 Eigenvalues --- 0.06108 0.06504 0.07071 0.07284 0.07724 Eigenvalues --- 0.07861 0.08913 0.09800 0.12256 0.15366 Eigenvalues --- 0.16555 0.19968 0.30257 0.33301 0.36149 Eigenvalues --- 0.38016 0.38171 0.38242 0.38515 0.38730 Eigenvalues --- 0.38798 0.38925 0.38954 0.41224 0.42838 Eigenvalues --- 0.45427 0.507041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60039 -0.53566 -0.24033 -0.22194 0.21253 R13 D17 D42 D20 D39 1 0.20373 0.11435 -0.11165 0.10712 -0.10516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06595 0.21253 -0.00081 -0.19578 2 R2 -0.57927 -0.53566 -0.00196 -0.00320 3 R3 0.00414 -0.00299 0.00018 0.01509 4 R4 0.00344 -0.00280 0.00006 0.01725 5 R5 -0.06602 -0.24033 0.00005 0.01960 6 R6 0.00001 0.00435 0.00018 0.02214 7 R7 0.57792 0.60039 -0.00020 0.02387 8 R8 -0.00418 0.00058 -0.00060 0.02835 9 R9 -0.00347 0.00329 0.00017 0.03069 10 R10 -0.06380 -0.22194 -0.00038 0.03270 11 R11 -0.00347 0.00383 0.00034 0.04401 12 R12 -0.00418 0.00105 -0.00007 0.05209 13 R13 0.06329 0.20373 -0.00055 0.05640 14 R14 0.00000 0.00589 -0.00040 0.05808 15 R15 0.00344 -0.00320 -0.00050 0.05869 16 R16 0.00414 -0.00224 0.00053 0.06108 17 A1 0.10960 0.09440 0.00004 0.06504 18 A2 -0.04457 -0.02979 -0.00003 0.07071 19 A3 -0.01831 -0.03218 0.00057 0.07284 20 A4 0.04655 -0.00401 -0.00120 0.07724 21 A5 0.00594 0.02789 0.00006 0.07861 22 A6 -0.01621 0.00418 0.00174 0.08913 23 A7 -0.00312 -0.00035 -0.00055 0.09800 24 A8 -0.00823 -0.00587 0.00004 0.12256 25 A9 0.01112 0.00421 0.00042 0.15366 26 A10 -0.10906 -0.09901 -0.00168 0.16555 27 A11 0.04739 0.04381 -0.00125 0.19968 28 A12 0.01868 0.03907 -0.00039 0.30257 29 A13 -0.04668 -0.01859 0.00439 0.33301 30 A14 -0.00800 -0.02433 0.00051 0.36149 31 A15 0.01786 -0.01095 -0.00008 0.38016 32 A16 -0.10562 -0.08422 -0.00021 0.38171 33 A17 -0.01255 -0.02137 -0.00013 0.38242 34 A18 -0.04446 -0.00161 -0.00092 0.38515 35 A19 0.02119 0.03048 -0.00027 0.38730 36 A20 0.04285 0.02859 -0.00007 0.38798 37 A21 0.01816 -0.00512 -0.00044 0.38925 38 A22 0.00293 0.00049 -0.00024 0.38954 39 A23 0.00962 0.00286 0.00176 0.41224 40 A24 -0.01265 -0.00550 -0.00628 0.42838 41 A25 0.10758 0.09060 -0.00252 0.45427 42 A26 0.01102 0.02602 -0.00391 0.50704 43 A27 0.04328 0.00914 0.000001000.00000 44 A28 -0.01913 -0.03042 0.000001000.00000 45 A29 -0.04207 -0.03680 0.000001000.00000 46 A30 -0.01713 0.00726 0.000001000.00000 47 D1 0.05452 0.04813 0.000001000.00000 48 D2 0.05288 0.05330 0.000001000.00000 49 D3 0.16529 0.09321 0.000001000.00000 50 D4 0.16364 0.09837 0.000001000.00000 51 D5 -0.01592 -0.03459 0.000001000.00000 52 D6 -0.01756 -0.02942 0.000001000.00000 53 D7 0.00136 0.00759 0.000001000.00000 54 D8 0.00074 0.01737 0.000001000.00000 55 D9 0.01081 0.00357 0.000001000.00000 56 D10 -0.01076 0.00593 0.000001000.00000 57 D11 -0.01139 0.01571 0.000001000.00000 58 D12 -0.00132 0.00192 0.000001000.00000 59 D13 0.00051 -0.00369 0.000001000.00000 60 D14 -0.00011 0.00609 0.000001000.00000 61 D15 0.00996 -0.00770 0.000001000.00000 62 D16 0.05537 0.04335 0.000001000.00000 63 D17 0.16644 0.11435 0.000001000.00000 64 D18 -0.01392 -0.03252 0.000001000.00000 65 D19 0.05304 0.03613 0.000001000.00000 66 D20 0.16412 0.10712 0.000001000.00000 67 D21 -0.01624 -0.03974 0.000001000.00000 68 D22 -0.00314 0.00251 0.000001000.00000 69 D23 -0.00118 0.01506 0.000001000.00000 70 D24 0.00907 0.00469 0.000001000.00000 71 D25 -0.01295 0.00438 0.000001000.00000 72 D26 -0.01100 0.01692 0.000001000.00000 73 D27 -0.00074 0.00655 0.000001000.00000 74 D28 -0.00189 -0.01440 0.000001000.00000 75 D29 0.00007 -0.00185 0.000001000.00000 76 D30 0.01033 -0.01222 0.000001000.00000 77 D31 -0.05888 -0.05432 0.000001000.00000 78 D32 -0.05607 -0.04622 0.000001000.00000 79 D33 0.01126 0.01083 0.000001000.00000 80 D34 0.01406 0.01893 0.000001000.00000 81 D35 -0.16863 -0.10237 0.000001000.00000 82 D36 -0.16583 -0.09427 0.000001000.00000 83 D37 -0.05544 -0.04536 0.000001000.00000 84 D38 0.01340 0.02789 0.000001000.00000 85 D39 -0.16764 -0.10516 0.000001000.00000 86 D40 -0.05397 -0.05184 0.000001000.00000 87 D41 0.01486 0.02140 0.000001000.00000 88 D42 -0.16618 -0.11165 0.000001000.00000 RFO step: Lambda0=3.345963983D-06 Lambda=-4.19258796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09677209 RMS(Int)= 0.00383391 Iteration 2 RMS(Cart)= 0.00508352 RMS(Int)= 0.00115240 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00115239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60929 0.00074 0.00000 0.01034 0.01032 2.61961 R2 4.04224 0.00243 0.00000 -0.00136 -0.00156 4.04069 R3 2.03031 0.00000 0.00000 -0.00211 -0.00211 2.02820 R4 2.02909 -0.00033 0.00000 0.00022 0.00022 2.02931 R5 2.61678 -0.00239 0.00000 -0.01834 -0.01791 2.59887 R6 2.03863 -0.00209 0.00000 -0.00890 -0.00890 2.02973 R7 4.04602 0.00070 0.00000 -0.00596 -0.00573 4.04029 R8 2.02949 0.00008 0.00000 0.00058 0.00058 2.03007 R9 2.03073 -0.00043 0.00000 -0.00222 -0.00222 2.02851 R10 2.60712 0.00222 0.00000 0.01051 0.01015 2.61727 R11 2.02974 -0.00020 0.00000 0.00009 0.00009 2.02983 R12 2.02901 0.00010 0.00000 -0.00109 -0.00109 2.02792 R13 2.61138 -0.00230 0.00000 -0.00763 -0.00773 2.60365 R14 2.03572 -0.00152 0.00000 -0.00300 -0.00300 2.03271 R15 2.03068 -0.00038 0.00000 -0.00205 -0.00205 2.02862 R16 2.02799 0.00015 0.00000 0.00175 0.00175 2.02974 A1 1.81014 -0.00092 0.00000 -0.01249 -0.01641 1.79373 A2 2.07301 0.00057 0.00000 0.02490 0.02570 2.09871 A3 2.10445 -0.00133 0.00000 -0.04564 -0.04571 2.05874 A4 1.75364 0.00112 0.00000 -0.01262 -0.01063 1.74300 A5 1.57118 0.00127 0.00000 0.05697 0.05837 1.62956 A6 2.00134 0.00007 0.00000 0.00502 0.00454 2.00588 A7 2.11926 0.00389 0.00000 0.02872 0.02654 2.14579 A8 2.05280 -0.00207 0.00000 -0.02014 -0.01929 2.03351 A9 2.05122 -0.00176 0.00000 -0.00832 -0.00730 2.04393 A10 1.80624 -0.00076 0.00000 -0.00909 -0.01210 1.79413 A11 2.08291 0.00024 0.00000 -0.00179 -0.00134 2.08157 A12 2.07997 -0.00015 0.00000 -0.00443 -0.00420 2.07577 A13 1.75785 0.00065 0.00000 0.02417 0.02588 1.78372 A14 1.59444 0.00028 0.00000 0.00507 0.00550 1.59993 A15 2.00416 -0.00017 0.00000 -0.00374 -0.00413 2.00003 A16 1.78980 0.00032 0.00000 0.00260 -0.00125 1.78855 A17 1.59679 -0.00022 0.00000 0.02187 0.02286 1.61965 A18 1.76439 0.00019 0.00000 -0.04751 -0.04530 1.71909 A19 2.07003 -0.00026 0.00000 -0.01184 -0.01176 2.05827 A20 2.09410 0.00026 0.00000 0.02388 0.02426 2.11836 A21 2.00656 -0.00017 0.00000 -0.00119 -0.00130 2.00527 A22 2.09423 0.00315 0.00000 0.03371 0.03188 2.12611 A23 2.07056 -0.00182 0.00000 -0.02332 -0.02268 2.04788 A24 2.06869 -0.00163 0.00000 -0.01526 -0.01450 2.05419 A25 1.78634 -0.00011 0.00000 0.00766 0.00334 1.78968 A26 1.60533 -0.00026 0.00000 -0.00553 -0.00467 1.60065 A27 1.73717 0.00147 0.00000 0.05636 0.05907 1.79624 A28 2.06028 0.00009 0.00000 0.00482 0.00513 2.06541 A29 2.11246 -0.00055 0.00000 -0.02637 -0.02681 2.08564 A30 2.00833 -0.00005 0.00000 -0.00603 -0.00696 2.00137 D1 1.08791 -0.00011 0.00000 0.09188 0.09091 1.17882 D2 -1.67970 0.00010 0.00000 0.09327 0.09314 -1.58657 D3 3.01366 0.00090 0.00000 0.07944 0.07820 3.09185 D4 0.24604 0.00112 0.00000 0.08083 0.08042 0.32646 D5 -0.62803 -0.00062 0.00000 0.04614 0.04643 -0.58160 D6 2.88754 -0.00040 0.00000 0.04753 0.04866 2.93619 D7 0.07804 0.00021 0.00000 -0.15866 -0.15825 -0.08021 D8 -2.00389 0.00021 0.00000 -0.16341 -0.16284 -2.16672 D9 2.25769 0.00014 0.00000 -0.16287 -0.16236 2.09533 D10 -2.07394 -0.00052 0.00000 -0.17602 -0.17593 -2.24987 D11 2.12732 -0.00052 0.00000 -0.18076 -0.18051 1.94680 D12 0.10571 -0.00060 0.00000 -0.18023 -0.18004 -0.07433 D13 2.20002 -0.00095 0.00000 -0.19168 -0.19175 2.00827 D14 0.11810 -0.00095 0.00000 -0.19643 -0.19634 -0.07824 D15 -1.90351 -0.00102 0.00000 -0.19589 -0.19586 -2.09938 D16 -1.13682 0.00049 0.00000 0.05604 0.05742 -1.07940 D17 -3.06971 0.00010 0.00000 0.03322 0.03438 -3.03533 D18 0.59646 0.00032 0.00000 0.05511 0.05531 0.65177 D19 1.63112 0.00021 0.00000 0.05222 0.05279 1.68391 D20 -0.30176 -0.00018 0.00000 0.02940 0.02974 -0.27202 D21 -2.91878 0.00004 0.00000 0.05129 0.05068 -2.86811 D22 0.02152 0.00033 0.00000 -0.13426 -0.13410 -0.11258 D23 2.11178 0.00005 0.00000 -0.14020 -0.14020 1.97158 D24 -2.15015 -0.00016 0.00000 -0.14225 -0.14238 -2.29253 D25 2.18461 0.00057 0.00000 -0.12971 -0.12960 2.05501 D26 -2.00831 0.00029 0.00000 -0.13564 -0.13570 -2.14401 D27 0.01295 0.00008 0.00000 -0.13770 -0.13789 -0.12494 D28 -2.08109 0.00053 0.00000 -0.12959 -0.12928 -2.21037 D29 0.00917 0.00025 0.00000 -0.13553 -0.13538 -0.12621 D30 2.03043 0.00005 0.00000 -0.13758 -0.13756 1.89287 D31 1.16310 -0.00148 0.00000 0.05099 0.04975 1.21286 D32 -1.64028 -0.00015 0.00000 0.07015 0.06998 -1.57030 D33 -0.55998 -0.00133 0.00000 0.02732 0.02724 -0.53273 D34 2.91983 0.00001 0.00000 0.04648 0.04747 2.96730 D35 3.09784 -0.00090 0.00000 0.00475 0.00326 3.10111 D36 0.29446 0.00043 0.00000 0.02391 0.02349 0.31795 D37 -1.21304 0.00217 0.00000 0.09892 0.10038 -1.11265 D38 0.51509 0.00184 0.00000 0.09830 0.09839 0.61349 D39 -3.11970 0.00067 0.00000 0.03477 0.03675 -3.08295 D40 1.59070 0.00081 0.00000 0.07822 0.07856 1.66927 D41 -2.96435 0.00047 0.00000 0.07760 0.07657 -2.88778 D42 -0.31596 -0.00070 0.00000 0.01407 0.01493 -0.30103 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.274290 0.001800 NO RMS Displacement 0.096844 0.001200 NO Predicted change in Energy=-2.618359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592199 -2.705324 -0.089116 2 6 0 -1.367583 -1.556815 -0.126074 3 6 0 -0.887822 -0.344253 -0.562964 4 6 0 0.680537 0.073713 0.828699 5 6 0 0.544116 -0.951390 1.749988 6 6 0 0.842578 -2.258330 1.431963 7 1 0 -0.997222 -3.618709 0.302806 8 1 0 -2.230532 -1.540150 0.513223 9 1 0 -0.103658 -0.776861 2.590812 10 1 0 1.659646 -2.445776 0.761389 11 1 0 0.671836 -3.031485 2.157739 12 1 0 0.157331 -2.831350 -0.847736 13 1 0 -1.508009 0.528480 -0.474912 14 1 0 -0.202764 -0.323976 -1.389138 15 1 0 1.443285 -0.022253 0.078511 16 1 0 0.411242 1.083487 1.072499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386239 0.000000 3 C 2.426228 1.375264 0.000000 4 C 3.191439 2.786576 2.138030 0.000000 5 C 2.783846 2.746041 2.787258 1.384999 0.000000 6 C 2.138239 2.793638 3.261550 2.414251 1.377792 7 H 1.073275 2.138343 3.388745 4.089672 3.403623 8 H 2.098709 1.074085 2.095523 3.343411 3.094333 9 H 3.337612 3.096337 3.278470 2.107956 1.075666 10 H 2.421060 3.277493 3.558076 2.703888 2.110669 11 H 2.598561 3.398482 4.129888 3.377673 2.123526 12 H 1.073863 2.114379 2.712765 3.394639 3.229864 13 H 3.383051 2.118930 1.074266 2.587653 3.369186 14 H 2.740900 2.114716 1.073443 2.420161 3.287186 15 H 3.371967 3.209005 2.439105 1.074139 2.113205 16 H 4.087950 3.401764 2.529970 1.073128 2.148808 6 7 8 9 10 6 C 0.000000 7 H 2.551566 0.000000 8 H 3.286924 2.426054 0.000000 9 H 2.105479 3.756265 3.069622 0.000000 10 H 1.073502 2.940241 4.001904 3.039952 0.000000 11 H 1.074091 2.563467 3.654073 2.423277 1.807931 12 H 2.448457 1.810158 3.036659 4.014057 2.234928 13 H 4.114333 4.250286 2.403680 3.615906 4.517597 14 H 3.576741 3.788021 3.034781 4.006860 3.548996 15 H 2.681925 4.352112 3.998739 3.045344 2.527172 16 H 3.388659 4.968587 3.765001 2.455869 3.756461 11 12 13 14 15 11 H 0.000000 12 H 3.055756 0.000000 13 H 4.935172 3.768397 0.000000 14 H 4.547072 2.590311 1.807251 0.000000 15 H 3.738155 3.225312 3.052821 2.225872 0.000000 16 H 4.263643 4.367806 2.527062 2.901313 1.809913 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 0.876075 1.335454 -0.222984 2 6 0 1.361843 0.199106 0.405029 3 6 0 1.237850 -1.061838 -0.129757 4 6 0 -0.881233 -1.328591 -0.227237 5 6 0 -1.354996 -0.199989 0.420859 6 6 0 -1.241986 1.056678 -0.132607 7 1 0 0.956067 2.293210 0.254744 8 1 0 1.519983 0.267733 1.465190 9 1 0 -1.502731 -0.266507 1.484253 10 1 0 -1.332653 1.154398 -1.197801 11 1 0 -1.573157 1.912295 0.425888 12 1 0 0.890381 1.362471 -1.296412 13 1 0 1.547112 -1.911214 0.450730 14 1 0 1.334050 -1.187403 -1.191481 15 1 0 -0.884494 -1.330562 -1.301369 16 1 0 -0.939873 -2.299334 0.226440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5203817 3.7941325 2.3925196 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 229.1286242101 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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995786 -0.000307 0.002919 -0.091657 Ang= -10.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724519. 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) = -231.601840069 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 -0.001454455 0.005566022 -0.001493090 2 6 -0.004217545 -0.010379984 0.001901769 3 6 0.002667620 0.000580622 -0.003950543 4 6 -0.001465162 -0.005413971 0.002000739 5 6 0.002481898 0.011380554 0.001812315 6 6 0.001412075 -0.000861414 -0.003072473 7 1 -0.001185252 0.000315746 -0.000306834 8 1 -0.001724679 0.000390129 0.001580908 9 1 -0.000274688 0.000077137 0.000525261 10 1 0.000006354 -0.001242295 -0.001140333 11 1 -0.001267545 -0.000408558 -0.000949095 12 1 0.001952801 -0.001109158 0.000677759 13 1 0.000388246 -0.000011538 0.000105385 14 1 0.001973861 0.000703945 0.000326103 15 1 0.000144366 0.001013381 -0.000759899 16 1 0.000562105 -0.000600616 0.002742029 ------------------------------------------------------------------- Cartesian Forces: Max 0.011380554 RMS 0.002912673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743233 RMS 0.001739825 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 18 19 20 21 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 --- -0.19362 0.00326 0.00774 0.01428 0.01980 Eigenvalues --- 0.02050 0.02339 0.03033 0.03223 0.03898 Eigenvalues --- 0.04334 0.05319 0.05643 0.05779 0.05909 Eigenvalues --- 0.06208 0.06525 0.07065 0.07262 0.07544 Eigenvalues --- 0.07860 0.09452 0.10196 0.12263 0.15449 Eigenvalues --- 0.17220 0.20677 0.30293 0.31274 0.36156 Eigenvalues --- 0.38016 0.38174 0.38244 0.38534 0.38732 Eigenvalues --- 0.38801 0.38933 0.38963 0.40819 0.41649 Eigenvalues --- 0.46273 0.502171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59979 -0.54144 -0.23743 -0.22358 0.21129 R13 D17 D20 A1 D42 1 0.20363 0.12140 0.11711 0.10057 -0.09678 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.21129 0.00128 -0.19362 2 R2 -0.57832 -0.54144 0.00110 0.00326 3 R3 0.00418 -0.00273 0.00099 0.00774 4 R4 0.00348 -0.00268 0.00010 0.01428 5 R5 -0.06511 -0.23743 -0.00001 0.01980 6 R6 0.00001 0.00487 -0.00004 0.02050 7 R7 0.58019 0.59979 -0.00008 0.02339 8 R8 -0.00414 0.00043 -0.00014 0.03033 9 R9 -0.00343 0.00310 0.00016 0.03223 10 R10 -0.06394 -0.22358 0.00116 0.03898 11 R11 -0.00343 0.00411 0.00050 0.04334 12 R12 -0.00413 0.00144 -0.00112 0.05319 13 R13 0.06448 0.20363 0.00055 0.05643 14 R14 0.00001 0.00573 0.00058 0.05779 15 R15 0.00348 -0.00329 0.00005 0.05909 16 R16 0.00418 -0.00217 -0.00084 0.06208 17 A1 0.10897 0.10057 -0.00035 0.06525 18 A2 -0.04632 -0.03433 -0.00002 0.07065 19 A3 -0.02030 -0.03075 -0.00058 0.07262 20 A4 0.04648 -0.00237 0.00064 0.07544 21 A5 0.00876 0.02289 -0.00008 0.07860 22 A6 -0.01894 0.00234 0.00248 0.09452 23 A7 0.00588 0.00310 0.00414 0.10196 24 A8 -0.01249 -0.00586 -0.00012 0.12263 25 A9 0.00701 0.00177 0.00086 0.15449 26 A10 -0.10839 -0.09120 -0.00439 0.17220 27 A11 0.04626 0.04229 0.00801 0.20677 28 A12 0.02172 0.04588 0.00063 0.30293 29 A13 -0.04674 -0.02383 -0.00030 0.31274 30 A14 -0.00838 -0.03255 -0.00104 0.36156 31 A15 0.01920 -0.01044 0.00017 0.38016 32 A16 -0.10937 -0.08709 0.00042 0.38174 33 A17 -0.00850 -0.02250 0.00026 0.38244 34 A18 -0.04399 0.00964 0.00209 0.38534 35 A19 0.01888 0.03061 0.00061 0.38732 36 A20 0.04237 0.02292 0.00033 0.38801 37 A21 0.01696 -0.00561 0.00108 0.38933 38 A22 -0.00571 -0.01048 0.00116 0.38963 39 A23 0.01326 0.00828 0.00406 0.40819 40 A24 -0.00747 -0.00064 0.00286 0.41649 41 A25 0.10548 0.09293 0.00931 0.46273 42 A26 0.01200 0.02406 -0.00543 0.50217 43 A27 0.04611 0.00159 0.000001000.00000 44 A28 -0.02258 -0.02944 0.000001000.00000 45 A29 -0.04617 -0.03879 0.000001000.00000 46 A30 -0.01999 0.00445 0.000001000.00000 47 D1 0.05408 0.04152 0.000001000.00000 48 D2 0.05164 0.04427 0.000001000.00000 49 D3 0.16726 0.09356 0.000001000.00000 50 D4 0.16483 0.09631 0.000001000.00000 51 D5 -0.01314 -0.03399 0.000001000.00000 52 D6 -0.01558 -0.03124 0.000001000.00000 53 D7 -0.00531 -0.00043 0.000001000.00000 54 D8 -0.00209 0.00863 0.000001000.00000 55 D9 0.00875 -0.00269 0.000001000.00000 56 D10 -0.01297 0.00113 0.000001000.00000 57 D11 -0.00975 0.01019 0.000001000.00000 58 D12 0.00109 -0.00113 0.000001000.00000 59 D13 -0.00248 -0.00600 0.000001000.00000 60 D14 0.00074 0.00306 0.000001000.00000 61 D15 0.01158 -0.00826 0.000001000.00000 62 D16 0.05307 0.04828 0.000001000.00000 63 D17 0.16470 0.12140 0.000001000.00000 64 D18 -0.01461 -0.03009 0.000001000.00000 65 D19 0.05163 0.04400 0.000001000.00000 66 D20 0.16325 0.11711 0.000001000.00000 67 D21 -0.01606 -0.03437 0.000001000.00000 68 D22 0.00456 0.00746 0.000001000.00000 69 D23 0.00201 0.01720 0.000001000.00000 70 D24 0.01214 0.00845 0.000001000.00000 71 D25 -0.00902 0.00630 0.000001000.00000 72 D26 -0.01156 0.01604 0.000001000.00000 73 D27 -0.00144 0.00729 0.000001000.00000 74 D28 0.00231 -0.01597 0.000001000.00000 75 D29 -0.00023 -0.00623 0.000001000.00000 76 D30 0.00990 -0.01498 0.000001000.00000 77 D31 -0.05226 -0.05646 0.000001000.00000 78 D32 -0.05116 -0.04757 0.000001000.00000 79 D33 0.01488 0.01055 0.000001000.00000 80 D34 0.01598 0.01943 0.000001000.00000 81 D35 -0.16698 -0.09671 0.000001000.00000 82 D36 -0.16589 -0.08783 0.000001000.00000 83 D37 -0.05738 -0.04046 0.000001000.00000 84 D38 0.01102 0.03273 0.000001000.00000 85 D39 -0.16731 -0.08960 0.000001000.00000 86 D40 -0.05443 -0.04764 0.000001000.00000 87 D41 0.01397 0.02555 0.000001000.00000 88 D42 -0.16436 -0.09678 0.000001000.00000 RFO step: Lambda0=8.422787977D-06 Lambda=-1.44625709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03496508 RMS(Int)= 0.00054616 Iteration 2 RMS(Cart)= 0.00076845 RMS(Int)= 0.00012202 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61961 -0.00508 0.00000 -0.00808 -0.00802 2.61160 R2 4.04069 0.00032 0.00000 -0.02123 -0.02120 4.01948 R3 2.02820 0.00007 0.00000 0.00135 0.00135 2.02955 R4 2.02931 0.00101 0.00000 0.00159 0.00159 2.03090 R5 2.59887 0.00554 0.00000 0.01730 0.01736 2.61623 R6 2.02973 0.00233 0.00000 0.00679 0.00679 2.03652 R7 4.04029 0.00226 0.00000 -0.02385 -0.02388 4.01641 R8 2.03007 -0.00022 0.00000 -0.00037 -0.00037 2.02970 R9 2.02851 0.00102 0.00000 0.00218 0.00218 2.03070 R10 2.61727 -0.00674 0.00000 -0.00749 -0.00756 2.60971 R11 2.02983 0.00054 0.00000 0.00066 0.00066 2.03049 R12 2.02792 -0.00008 0.00000 0.00115 0.00115 2.02907 R13 2.60365 0.00462 0.00000 0.00963 0.00957 2.61322 R14 2.03271 0.00059 0.00000 0.00425 0.00425 2.03697 R15 2.02862 0.00093 0.00000 0.00206 0.00206 2.03068 R16 2.02974 -0.00015 0.00000 -0.00017 -0.00017 2.02957 A1 1.79373 0.00086 0.00000 0.01030 0.01016 1.80389 A2 2.09871 -0.00166 0.00000 -0.01309 -0.01327 2.08545 A3 2.05874 0.00176 0.00000 0.01122 0.01126 2.06999 A4 1.74300 0.00153 0.00000 0.02308 0.02327 1.76627 A5 1.62956 -0.00257 0.00000 -0.02488 -0.02481 1.60475 A6 2.00588 -0.00001 0.00000 -0.00288 -0.00273 2.00315 A7 2.14579 -0.00420 0.00000 -0.03011 -0.03036 2.11543 A8 2.03351 0.00250 0.00000 0.01489 0.01474 2.04825 A9 2.04393 0.00134 0.00000 0.00515 0.00504 2.04897 A10 1.79413 0.00200 0.00000 0.01954 0.01924 1.81337 A11 2.08157 -0.00065 0.00000 -0.00014 -0.00006 2.08152 A12 2.07577 0.00088 0.00000 0.00084 0.00089 2.07666 A13 1.78372 -0.00109 0.00000 -0.00909 -0.00899 1.77473 A14 1.59993 -0.00163 0.00000 -0.00929 -0.00922 1.59071 A15 2.00003 0.00012 0.00000 -0.00199 -0.00209 1.99794 A16 1.78855 0.00085 0.00000 0.00505 0.00464 1.79319 A17 1.61965 -0.00193 0.00000 -0.00931 -0.00918 1.61047 A18 1.71909 0.00248 0.00000 0.02647 0.02684 1.74593 A19 2.05827 0.00103 0.00000 0.01114 0.01114 2.06941 A20 2.11836 -0.00203 0.00000 -0.02101 -0.02110 2.09726 A21 2.00527 0.00035 0.00000 -0.00040 -0.00046 2.00481 A22 2.12611 -0.00342 0.00000 -0.01905 -0.01934 2.10677 A23 2.04788 0.00179 0.00000 0.00891 0.00894 2.05682 A24 2.05419 0.00121 0.00000 0.00470 0.00476 2.05895 A25 1.78968 0.00266 0.00000 0.01278 0.01246 1.80214 A26 1.60065 -0.00141 0.00000 -0.00141 -0.00141 1.59924 A27 1.79624 -0.00217 0.00000 -0.02352 -0.02334 1.77290 A28 2.06541 0.00044 0.00000 0.00328 0.00329 2.06870 A29 2.08564 -0.00009 0.00000 0.00643 0.00653 2.09218 A30 2.00137 0.00007 0.00000 -0.00376 -0.00390 1.99747 D1 1.17882 -0.00219 0.00000 -0.03618 -0.03625 1.14257 D2 -1.58657 -0.00150 0.00000 -0.00759 -0.00753 -1.59410 D3 3.09185 -0.00044 0.00000 -0.00619 -0.00636 3.08549 D4 0.32646 0.00025 0.00000 0.02240 0.02236 0.34882 D5 -0.58160 -0.00024 0.00000 -0.01658 -0.01663 -0.59823 D6 2.93619 0.00045 0.00000 0.01201 0.01208 2.94828 D7 -0.08021 -0.00075 0.00000 0.04328 0.04342 -0.03679 D8 -2.16672 -0.00125 0.00000 0.03821 0.03836 -2.12837 D9 2.09533 -0.00063 0.00000 0.04587 0.04592 2.14125 D10 -2.24987 0.00015 0.00000 0.04469 0.04458 -2.20529 D11 1.94680 -0.00035 0.00000 0.03961 0.03952 1.98632 D12 -0.07433 0.00027 0.00000 0.04728 0.04708 -0.02725 D13 2.00827 0.00050 0.00000 0.04970 0.04977 2.05804 D14 -0.07824 0.00000 0.00000 0.04463 0.04470 -0.03354 D15 -2.09938 0.00062 0.00000 0.05229 0.05227 -2.04710 D16 -1.07940 -0.00013 0.00000 -0.01888 -0.01888 -1.09828 D17 -3.03533 0.00013 0.00000 -0.02117 -0.02116 -3.05649 D18 0.65177 -0.00059 0.00000 -0.01797 -0.01804 0.63374 D19 1.68391 -0.00060 0.00000 -0.04574 -0.04567 1.63823 D20 -0.27202 -0.00034 0.00000 -0.04803 -0.04796 -0.31998 D21 -2.86811 -0.00106 0.00000 -0.04483 -0.04483 -2.91294 D22 -0.11258 0.00008 0.00000 0.05144 0.05150 -0.06108 D23 1.97158 0.00076 0.00000 0.06132 0.06131 2.03290 D24 -2.29253 0.00106 0.00000 0.06249 0.06242 -2.23011 D25 2.05501 -0.00027 0.00000 0.05558 0.05560 2.11061 D26 -2.14401 0.00041 0.00000 0.06546 0.06541 -2.07860 D27 -0.12494 0.00071 0.00000 0.06662 0.06652 -0.05842 D28 -2.21037 -0.00070 0.00000 0.04993 0.05003 -2.16034 D29 -0.12621 -0.00003 0.00000 0.05981 0.05985 -0.06636 D30 1.89287 0.00028 0.00000 0.06097 0.06095 1.95382 D31 1.21286 -0.00279 0.00000 -0.03398 -0.03403 1.17883 D32 -1.57030 -0.00180 0.00000 -0.01813 -0.01806 -1.58836 D33 -0.53273 -0.00133 0.00000 -0.02949 -0.02949 -0.56222 D34 2.96730 -0.00035 0.00000 -0.01364 -0.01352 2.95378 D35 3.10111 0.00003 0.00000 -0.00641 -0.00666 3.09445 D36 0.31795 0.00102 0.00000 0.00944 0.00932 0.32727 D37 -1.11265 0.00012 0.00000 -0.02155 -0.02140 -1.13405 D38 0.61349 0.00013 0.00000 -0.01476 -0.01473 0.59876 D39 -3.08295 0.00098 0.00000 -0.00439 -0.00428 -3.08723 D40 1.66927 -0.00076 0.00000 -0.03665 -0.03658 1.63269 D41 -2.88778 -0.00075 0.00000 -0.02987 -0.02992 -2.91769 D42 -0.30103 0.00010 0.00000 -0.01950 -0.01946 -0.32049 Item Value Threshold Converged? Maximum Force 0.006743 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.106523 0.001800 NO RMS Displacement 0.034962 0.001200 NO Predicted change in Energy=-7.721110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610667 -2.708077 -0.071040 2 6 0 -1.385176 -1.564666 -0.122629 3 6 0 -0.861509 -0.363104 -0.568407 4 6 0 0.664614 0.083235 0.841921 5 6 0 0.543811 -0.944154 1.756820 6 6 0 0.851525 -2.244988 1.402647 7 1 0 -1.029701 -3.612878 0.327961 8 1 0 -2.247261 -1.520963 0.522575 9 1 0 -0.105809 -0.790850 2.603221 10 1 0 1.651774 -2.411316 0.705020 11 1 0 0.705145 -3.040615 2.109066 12 1 0 0.141772 -2.854223 -0.824343 13 1 0 -1.466783 0.522947 -0.521674 14 1 0 -0.146960 -0.372302 -1.370963 15 1 0 1.433784 0.017889 0.094505 16 1 0 0.382222 1.083074 1.113010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381997 0.000000 3 C 2.410227 1.384448 0.000000 4 C 3.201760 2.801353 2.125393 0.000000 5 C 2.790218 2.763758 2.778349 1.381000 0.000000 6 C 2.127019 2.791440 3.218855 2.402076 1.382858 7 H 1.073991 2.127103 3.375321 4.098306 3.411696 8 H 2.107145 1.077678 2.109784 3.339828 3.105826 9 H 3.329010 3.108992 3.288354 2.111813 1.077916 10 H 2.410181 3.259583 3.483300 2.686264 2.118119 11 H 2.568034 3.395339 4.097845 3.371311 2.131960 12 H 1.074704 2.118237 2.697730 3.417376 3.236109 13 H 3.372762 2.126976 1.074070 2.568189 3.374375 14 H 2.713055 2.124441 1.074598 2.400630 3.253799 15 H 3.411462 3.240087 2.419293 1.074487 2.116806 16 H 4.093974 3.414825 2.542727 1.073737 2.133132 6 7 8 9 10 6 C 0.000000 7 H 2.562242 0.000000 8 H 3.301699 2.428258 0.000000 9 H 2.114801 3.740886 3.073755 0.000000 10 H 1.074591 2.962470 4.003559 3.052568 0.000000 11 H 1.074001 2.551374 3.680081 2.441982 1.806507 12 H 2.415450 1.809892 3.049467 4.008366 2.194361 13 H 4.091335 4.244758 2.424287 3.652846 4.454220 14 H 3.492397 3.763895 3.052240 3.996375 3.420925 15 H 2.677848 4.393828 4.012655 3.052549 2.514217 16 H 3.373444 4.966064 3.747506 2.443459 3.740184 11 12 13 14 15 11 H 0.000000 12 H 2.992827 0.000000 13 H 4.933258 3.752910 0.000000 14 H 4.467279 2.557751 1.806846 0.000000 15 H 3.734142 3.280641 3.007997 2.190570 0.000000 16 H 4.254552 4.394708 2.530761 2.927161 1.810456 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 1.045444 1.212244 -0.203067 2 6 0 1.388260 0.023781 0.413332 3 6 0 1.073873 -1.197396 -0.158143 4 6 0 -1.051002 -1.207710 -0.203929 5 6 0 -1.375048 -0.023656 0.428663 6 6 0 -1.081010 1.193734 -0.157681 7 1 0 1.256509 2.143165 0.289166 8 1 0 1.546935 0.046423 1.479024 9 1 0 -1.525335 -0.047646 1.495781 10 1 0 -1.135124 1.274318 -1.227878 11 1 0 -1.293373 2.105876 0.368034 12 1 0 1.058628 1.257448 -1.276739 13 1 0 1.284156 -2.100443 0.383996 14 1 0 1.118803 -1.299111 -1.226972 15 1 0 -1.070341 -1.238568 -1.277799 16 1 0 -1.243961 -2.147443 0.278336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446890 3.7935040 2.4033892 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 229.3163215565 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997842 0.000268 -0.000932 0.065652 Ang= 7.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724547. 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) = -231.602511940 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001856228 -0.000547819 -0.000788946 2 6 0.002118441 0.001974759 0.000429179 3 6 -0.002025372 -0.001281382 -0.001389448 4 6 -0.002419034 0.000707906 0.001044267 5 6 0.002853350 -0.000442226 0.000020714 6 6 -0.000058866 0.000100834 0.001212527 7 1 0.000576520 -0.000172290 0.000384885 8 1 0.000004499 -0.000287376 -0.001603428 9 1 0.001443362 -0.000150465 -0.000793282 10 1 -0.000028402 0.000045558 0.000192462 11 1 -0.000768285 0.000106496 0.000008856 12 1 -0.000272704 -0.000349806 0.000091923 13 1 0.000256348 0.000325652 0.000157069 14 1 -0.000341338 -0.000472366 -0.000002496 15 1 0.000227361 0.000471675 0.000487803 16 1 0.000290347 -0.000029150 0.000547915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853350 RMS 0.000979568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873985 RMS 0.000571515 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19382 0.00157 0.00960 0.01618 0.01871 Eigenvalues --- 0.01986 0.02343 0.03144 0.03471 0.03919 Eigenvalues --- 0.04214 0.05051 0.05645 0.05771 0.05936 Eigenvalues --- 0.06196 0.06468 0.07046 0.07232 0.07616 Eigenvalues --- 0.07856 0.09415 0.10171 0.12115 0.15425 Eigenvalues --- 0.17185 0.19970 0.28075 0.30303 0.36158 Eigenvalues --- 0.38016 0.38174 0.38243 0.38535 0.38729 Eigenvalues --- 0.38801 0.38933 0.38963 0.39740 0.41490 Eigenvalues --- 0.46451 0.494011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59736 -0.54274 -0.23738 -0.22286 0.21054 R13 D17 D20 D42 D4 1 0.20481 0.12127 0.11102 -0.10391 0.10206 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06500 0.21054 0.00058 -0.19382 2 R2 -0.57862 -0.54274 0.00076 0.00157 3 R3 0.00417 -0.00268 -0.00072 0.00960 4 R4 0.00346 -0.00261 -0.00172 0.01618 5 R5 -0.06554 -0.23738 0.00004 0.01871 6 R6 0.00000 0.00493 -0.00017 0.01986 7 R7 0.57943 0.59736 -0.00010 0.02343 8 R8 -0.00415 0.00042 -0.00006 0.03144 9 R9 -0.00345 0.00314 -0.00087 0.03471 10 R10 -0.06370 -0.22286 0.00045 0.03919 11 R11 -0.00345 0.00404 0.00007 0.04214 12 R12 -0.00415 0.00147 -0.00023 0.05051 13 R13 0.06454 0.20481 0.00007 0.05645 14 R14 0.00000 0.00580 -0.00017 0.05771 15 R15 0.00346 -0.00321 0.00049 0.05936 16 R16 0.00417 -0.00220 -0.00003 0.06196 17 A1 0.10837 0.09747 -0.00040 0.06468 18 A2 -0.04781 -0.03493 0.00032 0.07046 19 A3 -0.02014 -0.03085 0.00056 0.07232 20 A4 0.04660 -0.00069 -0.00001 0.07616 21 A5 0.00907 0.02512 -0.00021 0.07856 22 A6 -0.01899 0.00144 0.00000 0.09415 23 A7 0.00253 -0.00057 -0.00049 0.10171 24 A8 -0.01072 -0.00488 0.00006 0.12115 25 A9 0.00833 0.00211 0.00047 0.15425 26 A10 -0.10891 -0.09141 0.00137 0.17185 27 A11 0.04760 0.04400 0.00037 0.19970 28 A12 0.02127 0.04614 0.00329 0.28075 29 A13 -0.04588 -0.02473 -0.00027 0.30303 30 A14 -0.00880 -0.03384 -0.00033 0.36158 31 A15 0.01882 -0.01103 -0.00002 0.38016 32 A16 -0.10775 -0.08542 -0.00018 0.38174 33 A17 -0.00968 -0.02193 -0.00017 0.38243 34 A18 -0.04528 0.00806 -0.00047 0.38535 35 A19 0.02009 0.03105 -0.00025 0.38729 36 A20 0.04394 0.02356 -0.00004 0.38801 37 A21 0.01802 -0.00460 -0.00012 0.38933 38 A22 -0.00234 -0.00827 -0.00016 0.38963 39 A23 0.01162 0.00634 -0.00260 0.39740 40 A24 -0.00917 -0.00253 0.00042 0.41490 41 A25 0.10691 0.09447 -0.00059 0.46451 42 A26 0.01128 0.02416 -0.00112 0.49401 43 A27 0.04481 0.00122 0.000001000.00000 44 A28 -0.02202 -0.03007 0.000001000.00000 45 A29 -0.04571 -0.03871 0.000001000.00000 46 A30 -0.01899 0.00566 0.000001000.00000 47 D1 0.05497 0.04263 0.000001000.00000 48 D2 0.05280 0.05132 0.000001000.00000 49 D3 0.16601 0.09336 0.000001000.00000 50 D4 0.16383 0.10206 0.000001000.00000 51 D5 -0.01344 -0.03477 0.000001000.00000 52 D6 -0.01561 -0.02607 0.000001000.00000 53 D7 -0.00247 0.00330 0.000001000.00000 54 D8 -0.00075 0.01179 0.000001000.00000 55 D9 0.01031 0.00000 0.000001000.00000 56 D10 -0.01287 0.00303 0.000001000.00000 57 D11 -0.01115 0.01152 0.000001000.00000 58 D12 -0.00008 -0.00027 0.000001000.00000 59 D13 -0.00169 -0.00429 0.000001000.00000 60 D14 0.00003 0.00420 0.000001000.00000 61 D15 0.01110 -0.00759 0.000001000.00000 62 D16 0.05488 0.04766 0.000001000.00000 63 D17 0.16547 0.12127 0.000001000.00000 64 D18 -0.01387 -0.03197 0.000001000.00000 65 D19 0.05283 0.03741 0.000001000.00000 66 D20 0.16342 0.11102 0.000001000.00000 67 D21 -0.01593 -0.04222 0.000001000.00000 68 D22 0.00208 0.00671 0.000001000.00000 69 D23 0.00124 0.01772 0.000001000.00000 70 D24 0.01174 0.00932 0.000001000.00000 71 D25 -0.01100 0.00632 0.000001000.00000 72 D26 -0.01184 0.01733 0.000001000.00000 73 D27 -0.00134 0.00893 0.000001000.00000 74 D28 0.00076 -0.01604 0.000001000.00000 75 D29 -0.00008 -0.00503 0.000001000.00000 76 D30 0.01042 -0.01342 0.000001000.00000 77 D31 -0.05491 -0.05749 0.000001000.00000 78 D32 -0.05334 -0.04380 0.000001000.00000 79 D33 0.01378 0.00896 0.000001000.00000 80 D34 0.01535 0.02264 0.000001000.00000 81 D35 -0.16665 -0.09660 0.000001000.00000 82 D36 -0.16507 -0.08292 0.000001000.00000 83 D37 -0.05727 -0.04185 0.000001000.00000 84 D38 0.01188 0.03259 0.000001000.00000 85 D39 -0.16748 -0.09205 0.000001000.00000 86 D40 -0.05452 -0.05371 0.000001000.00000 87 D41 0.01463 0.02073 0.000001000.00000 88 D42 -0.16472 -0.10391 0.000001000.00000 RFO step: Lambda0=1.749526859D-06 Lambda=-6.06753323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04555149 RMS(Int)= 0.00095106 Iteration 2 RMS(Cart)= 0.00118376 RMS(Int)= 0.00028547 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 0.00026 0.00000 -0.00025 -0.00018 2.61141 R2 4.01948 0.00122 0.00000 0.00363 0.00376 4.02324 R3 2.02955 0.00006 0.00000 -0.00036 -0.00036 2.02918 R4 2.03090 -0.00021 0.00000 -0.00080 -0.00080 2.03010 R5 2.61623 -0.00129 0.00000 -0.00780 -0.00780 2.60843 R6 2.03652 -0.00098 0.00000 -0.00527 -0.00527 2.03124 R7 4.01641 0.00187 0.00000 0.00809 0.00796 4.02437 R8 2.02970 0.00013 0.00000 -0.00051 -0.00051 2.02919 R9 2.03070 -0.00022 0.00000 0.00003 0.00003 2.03072 R10 2.60971 -0.00014 0.00000 0.00637 0.00631 2.61603 R11 2.03049 -0.00021 0.00000 -0.00091 -0.00091 2.02958 R12 2.02907 0.00003 0.00000 0.00116 0.00116 2.03022 R13 2.61322 -0.00050 0.00000 -0.00346 -0.00347 2.60976 R14 2.03697 -0.00151 0.00000 -0.00339 -0.00339 2.03358 R15 2.03068 -0.00015 0.00000 -0.00083 -0.00083 2.02985 R16 2.02957 0.00003 0.00000 0.00024 0.00024 2.02980 A1 1.80389 -0.00013 0.00000 0.00525 0.00465 1.80854 A2 2.08545 0.00041 0.00000 0.01882 0.01888 2.10433 A3 2.06999 -0.00002 0.00000 0.00298 0.00295 2.07294 A4 1.76627 -0.00018 0.00000 -0.02505 -0.02466 1.74161 A5 1.60475 -0.00006 0.00000 -0.00937 -0.00927 1.59548 A6 2.00315 -0.00022 0.00000 -0.00781 -0.00820 1.99495 A7 2.11543 0.00171 0.00000 0.00383 0.00331 2.11874 A8 2.04825 -0.00072 0.00000 0.00066 0.00084 2.04908 A9 2.04897 -0.00083 0.00000 0.00001 0.00019 2.04915 A10 1.81337 -0.00054 0.00000 -0.00876 -0.00980 1.80357 A11 2.08152 0.00005 0.00000 0.02113 0.02124 2.10276 A12 2.07666 0.00003 0.00000 -0.01681 -0.01672 2.05993 A13 1.77473 0.00016 0.00000 -0.01876 -0.01810 1.75664 A14 1.59071 0.00022 0.00000 0.02286 0.02315 1.61386 A15 1.99794 0.00003 0.00000 -0.00247 -0.00242 1.99552 A16 1.79319 0.00030 0.00000 0.01110 0.00997 1.80316 A17 1.61047 -0.00030 0.00000 -0.00013 0.00012 1.61059 A18 1.74593 0.00074 0.00000 0.02506 0.02583 1.77175 A19 2.06941 -0.00029 0.00000 0.00591 0.00587 2.07528 A20 2.09726 -0.00007 0.00000 -0.02242 -0.02254 2.07472 A21 2.00481 -0.00002 0.00000 -0.00081 -0.00113 2.00369 A22 2.10677 0.00151 0.00000 0.01562 0.01511 2.12188 A23 2.05682 -0.00079 0.00000 -0.00500 -0.00483 2.05199 A24 2.05895 -0.00085 0.00000 -0.00627 -0.00611 2.05284 A25 1.80214 0.00003 0.00000 -0.00241 -0.00319 1.79895 A26 1.59924 -0.00042 0.00000 0.00254 0.00268 1.60193 A27 1.77290 0.00021 0.00000 -0.00528 -0.00491 1.76800 A28 2.06870 0.00020 0.00000 0.00616 0.00622 2.07492 A29 2.09218 -0.00029 0.00000 -0.00599 -0.00590 2.08627 A30 1.99747 0.00019 0.00000 0.00314 0.00309 2.00056 D1 1.14257 -0.00025 0.00000 -0.01898 -0.01925 1.12332 D2 -1.59410 -0.00047 0.00000 -0.03125 -0.03132 -1.62542 D3 3.08549 -0.00037 0.00000 -0.03749 -0.03778 3.04771 D4 0.34882 -0.00058 0.00000 -0.04977 -0.04985 0.29897 D5 -0.59823 -0.00009 0.00000 -0.01197 -0.01199 -0.61022 D6 2.94828 -0.00030 0.00000 -0.02425 -0.02406 2.92422 D7 -0.03679 0.00029 0.00000 0.05636 0.05638 0.01959 D8 -2.12837 0.00020 0.00000 0.04963 0.04968 -2.07869 D9 2.14125 0.00008 0.00000 0.04646 0.04649 2.18774 D10 -2.20529 -0.00003 0.00000 0.04406 0.04414 -2.16115 D11 1.98632 -0.00012 0.00000 0.03733 0.03744 2.02375 D12 -0.02725 -0.00025 0.00000 0.03416 0.03425 0.00700 D13 2.05804 0.00023 0.00000 0.05764 0.05753 2.11557 D14 -0.03354 0.00014 0.00000 0.05091 0.05083 0.01729 D15 -2.04710 0.00002 0.00000 0.04774 0.04764 -1.99947 D16 -1.09828 0.00017 0.00000 -0.04263 -0.04239 -1.14067 D17 -3.05649 0.00032 0.00000 -0.02350 -0.02311 -3.07960 D18 0.63374 0.00011 0.00000 -0.02636 -0.02637 0.60736 D19 1.63823 0.00041 0.00000 -0.03020 -0.03018 1.60806 D20 -0.31998 0.00056 0.00000 -0.01107 -0.01089 -0.33087 D21 -2.91294 0.00035 0.00000 -0.01393 -0.01416 -2.92709 D22 -0.06108 0.00056 0.00000 0.08191 0.08188 0.02080 D23 2.03290 0.00022 0.00000 0.08998 0.08984 2.12274 D24 -2.23011 0.00023 0.00000 0.09236 0.09223 -2.13788 D25 2.11061 0.00045 0.00000 0.09345 0.09358 2.20419 D26 -2.07860 0.00012 0.00000 0.10152 0.10154 -1.97706 D27 -0.05842 0.00013 0.00000 0.10390 0.10393 0.04551 D28 -2.16034 0.00055 0.00000 0.09411 0.09417 -2.06617 D29 -0.06636 0.00021 0.00000 0.10218 0.10213 0.03577 D30 1.95382 0.00023 0.00000 0.10456 0.10452 2.05834 D31 1.17883 -0.00120 0.00000 -0.05204 -0.05228 1.12654 D32 -1.58836 -0.00064 0.00000 -0.06348 -0.06349 -1.65184 D33 -0.56222 -0.00093 0.00000 -0.06036 -0.06033 -0.62255 D34 2.95378 -0.00037 0.00000 -0.07181 -0.07153 2.88225 D35 3.09445 -0.00011 0.00000 -0.02326 -0.02378 3.07067 D36 0.32727 0.00046 0.00000 -0.03470 -0.03498 0.29228 D37 -1.13405 0.00105 0.00000 -0.01049 -0.01016 -1.14421 D38 0.59876 0.00063 0.00000 -0.00689 -0.00683 0.59193 D39 -3.08723 0.00091 0.00000 0.00074 0.00103 -3.08620 D40 1.63269 0.00050 0.00000 0.00124 0.00132 1.63401 D41 -2.91769 0.00008 0.00000 0.00484 0.00465 -2.91304 D42 -0.32049 0.00035 0.00000 0.01247 0.01251 -0.30798 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.152886 0.001800 NO RMS Displacement 0.045481 0.001200 NO Predicted change in Energy=-3.503323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637499 -2.711334 -0.054971 2 6 0 -1.386406 -1.552219 -0.127340 3 6 0 -0.842849 -0.373009 -0.595635 4 6 0 0.636012 0.099272 0.862153 5 6 0 0.553041 -0.956269 1.753977 6 6 0 0.867462 -2.247298 1.377665 7 1 0 -1.046273 -3.598693 0.390606 8 1 0 -2.250138 -1.480769 0.508461 9 1 0 -0.070163 -0.827325 2.621752 10 1 0 1.648653 -2.401960 0.656816 11 1 0 0.742606 -3.049203 2.081304 12 1 0 0.102346 -2.896986 -0.811437 13 1 0 -1.420633 0.532089 -0.592570 14 1 0 -0.114377 -0.430660 -1.383542 15 1 0 1.420632 0.098793 0.128764 16 1 0 0.318370 1.074580 1.181689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381899 0.000000 3 C 2.408785 1.380322 0.000000 4 C 3.219076 2.792256 2.129607 0.000000 5 C 2.787459 2.766941 2.794526 1.384341 0.000000 6 C 2.129009 2.797873 3.214348 2.413652 1.381024 7 H 1.073798 2.138227 3.379214 4.089913 3.376239 8 H 2.105314 1.074886 2.103954 3.309303 3.111948 9 H 3.322078 3.132965 3.339913 2.110320 1.076124 10 H 2.414300 3.247852 3.448602 2.706246 2.119941 11 H 2.565641 3.413467 4.103862 3.377956 2.126840 12 H 1.074281 2.119616 2.703780 3.473222 3.248208 13 H 3.379660 2.135872 1.073800 2.556040 3.408355 14 H 2.690768 2.110449 1.074613 2.426326 3.250498 15 H 3.488047 3.266633 2.422952 1.074006 2.123013 16 H 4.095871 3.394096 2.569596 1.074348 2.122954 6 7 8 9 10 6 C 0.000000 7 H 2.542230 0.000000 8 H 3.326035 2.439013 0.000000 9 H 2.107894 3.689348 3.105685 0.000000 10 H 1.074153 2.960686 4.008886 3.048734 0.000000 11 H 1.074126 2.522000 3.726974 2.426813 1.808041 12 H 2.408249 1.804612 3.046635 4.012486 2.189037 13 H 4.103925 4.262645 2.439661 3.742144 4.426074 14 H 3.447963 3.748662 3.040375 4.025131 3.340264 15 H 2.714755 4.452593 4.014192 3.048795 2.566047 16 H 3.372653 4.932296 3.685143 2.417019 3.759186 11 12 13 14 15 11 H 0.000000 12 H 2.966657 0.000000 13 H 4.965366 3.758448 0.000000 14 H 4.426776 2.541071 1.805222 0.000000 15 H 3.765901 3.405371 2.963251 2.218929 0.000000 16 H 4.242036 4.448883 2.542917 3.005566 1.809915 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 1.053873 1.215798 -0.167951 2 6 0 1.385520 0.009022 0.418008 3 6 0 1.077492 -1.192796 -0.187005 4 6 0 -1.051898 -1.218985 -0.171640 5 6 0 -1.381360 -0.008991 0.414679 6 6 0 -1.074921 1.194492 -0.189433 7 1 0 1.221920 2.139970 0.352344 8 1 0 1.542024 0.001860 1.481416 9 1 0 -1.563651 -0.002692 1.475233 10 1 0 -1.098172 1.257685 -1.261473 11 1 0 -1.299714 2.114085 0.318075 12 1 0 1.090370 1.298131 -1.238451 13 1 0 1.290915 -2.121878 0.307267 14 1 0 1.116633 -1.242714 -1.259744 15 1 0 -1.101246 -1.308277 -1.240789 16 1 0 -1.251314 -2.127402 0.366166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359123 3.7880241 2.3938790 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 229.1662405424 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000104 0.002036 0.001038 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724547. 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) = -231.602602362 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000858258 -0.000430074 -0.000740483 2 6 -0.001098487 -0.002575416 0.001590904 3 6 0.002245086 0.000960726 -0.002276099 4 6 -0.001087218 -0.000826741 0.002726533 5 6 0.003180029 0.000797616 -0.000907937 6 6 0.000538824 0.001275968 0.001902572 7 1 -0.002116204 0.000703102 -0.000769192 8 1 -0.001300136 -0.000171850 0.000352884 9 1 -0.000543554 -0.000166063 -0.000328174 10 1 0.000010029 0.000140757 -0.000181236 11 1 -0.000347790 -0.000158681 -0.000276532 12 1 -0.000001506 0.000231294 -0.000307340 13 1 -0.001021624 -0.000719438 0.000701541 14 1 0.000924502 0.000893181 0.000285091 15 1 -0.000488902 -0.000274803 -0.000821283 16 1 0.000248692 0.000320425 -0.000951249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180029 RMS 0.001150214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148639 RMS 0.000639331 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19394 0.00231 0.00863 0.01574 0.01904 Eigenvalues --- 0.01979 0.02379 0.03148 0.03765 0.03917 Eigenvalues --- 0.04193 0.05093 0.05641 0.05787 0.06063 Eigenvalues --- 0.06192 0.06468 0.07060 0.07223 0.07638 Eigenvalues --- 0.07868 0.09417 0.10197 0.12189 0.15499 Eigenvalues --- 0.17205 0.19950 0.27964 0.30313 0.36168 Eigenvalues --- 0.38016 0.38175 0.38244 0.38537 0.38729 Eigenvalues --- 0.38801 0.38933 0.38964 0.39761 0.41527 Eigenvalues --- 0.46453 0.493861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59693 -0.54202 -0.23650 -0.22358 0.21007 R13 D17 D20 D4 D42 1 0.20534 0.12576 0.11448 0.10527 -0.10449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.21007 -0.00157 -0.19394 2 R2 -0.57968 -0.54202 0.00000 0.00231 3 R3 0.00415 -0.00262 -0.00035 0.00863 4 R4 0.00345 -0.00260 -0.00095 0.01574 5 R5 -0.06433 -0.23650 -0.00030 0.01904 6 R6 0.00000 0.00512 -0.00016 0.01979 7 R7 0.57874 0.59693 0.00044 0.02379 8 R8 -0.00417 0.00043 -0.00008 0.03148 9 R9 -0.00347 0.00307 0.00202 0.03765 10 R10 -0.06507 -0.22358 -0.00198 0.03917 11 R11 -0.00347 0.00407 -0.00002 0.04193 12 R12 -0.00417 0.00139 -0.00083 0.05093 13 R13 0.06462 0.20534 0.00019 0.05641 14 R14 0.00000 0.00594 -0.00055 0.05787 15 R15 0.00345 -0.00316 -0.00134 0.06063 16 R16 0.00415 -0.00228 0.00026 0.06192 17 A1 0.10825 0.09516 0.00001 0.06468 18 A2 -0.04392 -0.03357 -0.00037 0.07060 19 A3 -0.02043 -0.03086 -0.00018 0.07223 20 A4 0.04439 -0.00064 0.00013 0.07638 21 A5 0.00895 0.02780 -0.00027 0.07868 22 A6 -0.01726 0.00326 -0.00054 0.09417 23 A7 -0.00117 -0.00354 0.00135 0.10197 24 A8 -0.00941 -0.00407 -0.00005 0.12189 25 A9 0.01047 0.00393 0.00213 0.15499 26 A10 -0.10734 -0.09092 -0.00019 0.17205 27 A11 0.04635 0.04199 0.00194 0.19950 28 A12 0.02145 0.04798 0.00125 0.27964 29 A13 -0.04522 -0.02444 0.00088 0.30313 30 A14 -0.01034 -0.03557 -0.00052 0.36168 31 A15 0.01905 -0.01094 0.00007 0.38016 32 A16 -0.10821 -0.08756 0.00026 0.38175 33 A17 -0.00932 -0.02021 0.00017 0.38244 34 A18 -0.04699 0.00482 0.00038 0.38537 35 A19 0.02236 0.03190 0.00000 0.38729 36 A20 0.04672 0.02710 0.00010 0.38801 37 A21 0.01962 -0.00338 0.00007 0.38933 38 A22 0.00113 -0.00611 0.00039 0.38964 39 A23 0.00940 0.00481 0.00079 0.39761 40 A24 -0.01063 -0.00310 -0.00119 0.41527 41 A25 0.10862 0.09507 0.00172 0.46453 42 A26 0.00850 0.02316 -0.00160 0.49386 43 A27 0.04628 0.00076 0.000001000.00000 44 A28 -0.02027 -0.02972 0.000001000.00000 45 A29 -0.04672 -0.03818 0.000001000.00000 46 A30 -0.01867 0.00603 0.000001000.00000 47 D1 0.05434 0.04408 0.000001000.00000 48 D2 0.05239 0.05364 0.000001000.00000 49 D3 0.16699 0.09571 0.000001000.00000 50 D4 0.16503 0.10527 0.000001000.00000 51 D5 -0.01397 -0.03536 0.000001000.00000 52 D6 -0.01593 -0.02580 0.000001000.00000 53 D7 0.00055 0.00472 0.000001000.00000 54 D8 0.00061 0.01273 0.000001000.00000 55 D9 0.01177 0.00096 0.000001000.00000 56 D10 -0.01086 0.00567 0.000001000.00000 57 D11 -0.01081 0.01368 0.000001000.00000 58 D12 0.00036 0.00191 0.000001000.00000 59 D13 0.00017 -0.00319 0.000001000.00000 60 D14 0.00022 0.00481 0.000001000.00000 61 D15 0.01139 -0.00695 0.000001000.00000 62 D16 0.05505 0.04959 0.000001000.00000 63 D17 0.16708 0.12576 0.000001000.00000 64 D18 -0.01257 -0.02934 0.000001000.00000 65 D19 0.05273 0.03831 0.000001000.00000 66 D20 0.16476 0.11448 0.000001000.00000 67 D21 -0.01489 -0.04061 0.000001000.00000 68 D22 -0.00081 -0.00002 0.000001000.00000 69 D23 -0.00028 0.01105 0.000001000.00000 70 D24 0.01092 0.00329 0.000001000.00000 71 D25 -0.01139 -0.00012 0.000001000.00000 72 D26 -0.01086 0.01095 0.000001000.00000 73 D27 0.00034 0.00319 0.000001000.00000 74 D28 -0.00037 -0.02281 0.000001000.00000 75 D29 0.00016 -0.01174 0.000001000.00000 76 D30 0.01136 -0.01950 0.000001000.00000 77 D31 -0.05602 -0.05099 0.000001000.00000 78 D32 -0.05358 -0.03681 0.000001000.00000 79 D33 0.01281 0.01511 0.000001000.00000 80 D34 0.01525 0.02929 0.000001000.00000 81 D35 -0.16619 -0.09227 0.000001000.00000 82 D36 -0.16375 -0.07809 0.000001000.00000 83 D37 -0.05404 -0.04248 0.000001000.00000 84 D38 0.01437 0.03216 0.000001000.00000 85 D39 -0.16542 -0.09187 0.000001000.00000 86 D40 -0.05250 -0.05509 0.000001000.00000 87 D41 0.01591 0.01954 0.000001000.00000 88 D42 -0.16388 -0.10449 0.000001000.00000 RFO step: Lambda0=1.263654776D-05 Lambda=-4.38603560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01449829 RMS(Int)= 0.00022887 Iteration 2 RMS(Cart)= 0.00020159 RMS(Int)= 0.00009833 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00116 0.00000 0.00263 0.00263 2.61404 R2 4.02324 0.00215 0.00000 0.01482 0.01482 4.03806 R3 2.02918 -0.00009 0.00000 0.00032 0.00032 2.02950 R4 2.03010 0.00018 0.00000 0.00002 0.00002 2.03011 R5 2.60843 0.00213 0.00000 0.00499 0.00498 2.61341 R6 2.03124 0.00124 0.00000 0.00552 0.00552 2.03676 R7 4.02437 -0.00005 0.00000 0.00995 0.00996 4.03433 R8 2.02919 -0.00005 0.00000 0.00032 0.00032 2.02951 R9 2.03072 0.00037 0.00000 -0.00012 -0.00012 2.03060 R10 2.61603 -0.00120 0.00000 -0.00841 -0.00840 2.60763 R11 2.02958 0.00020 0.00000 0.00014 0.00014 2.02971 R12 2.03022 -0.00007 0.00000 -0.00082 -0.00082 2.02940 R13 2.60976 -0.00059 0.00000 -0.00086 -0.00086 2.60890 R14 2.03358 0.00003 0.00000 -0.00032 -0.00032 2.03326 R15 2.02985 0.00011 0.00000 0.00023 0.00023 2.03008 R16 2.02980 -0.00002 0.00000 -0.00023 -0.00023 2.02958 A1 1.80854 -0.00010 0.00000 0.00026 0.00029 1.80883 A2 2.10433 -0.00151 0.00000 -0.02093 -0.02123 2.08310 A3 2.07294 0.00034 0.00000 -0.00605 -0.00617 2.06677 A4 1.74161 0.00185 0.00000 0.03829 0.03847 1.78008 A5 1.59548 -0.00039 0.00000 -0.00176 -0.00176 1.59373 A6 1.99495 0.00057 0.00000 0.00974 0.00938 2.00434 A7 2.11874 -0.00067 0.00000 -0.00442 -0.00445 2.11429 A8 2.04908 0.00030 0.00000 0.00529 0.00523 2.05431 A9 2.04915 0.00040 0.00000 0.00608 0.00600 2.05516 A10 1.80357 0.00060 0.00000 0.00572 0.00569 1.80926 A11 2.10276 -0.00106 0.00000 -0.01482 -0.01487 2.08789 A12 2.05993 0.00084 0.00000 0.00923 0.00926 2.06919 A13 1.75664 0.00030 0.00000 0.01489 0.01499 1.77162 A14 1.61386 -0.00103 0.00000 -0.02251 -0.02244 1.59142 A15 1.99552 0.00031 0.00000 0.00669 0.00677 2.00229 A16 1.80316 0.00031 0.00000 0.00073 0.00077 1.80393 A17 1.61059 -0.00100 0.00000 -0.02253 -0.02249 1.58810 A18 1.77175 -0.00013 0.00000 -0.01777 -0.01774 1.75402 A19 2.07528 0.00018 0.00000 0.01149 0.01129 2.08657 A20 2.07472 0.00040 0.00000 0.01377 0.01363 2.08835 A21 2.00369 -0.00019 0.00000 -0.00521 -0.00574 1.99795 A22 2.12188 0.00044 0.00000 0.00441 0.00433 2.12621 A23 2.05199 -0.00029 0.00000 -0.00135 -0.00134 2.05066 A24 2.05284 -0.00034 0.00000 -0.00017 -0.00015 2.05270 A25 1.79895 0.00040 0.00000 0.00388 0.00385 1.80280 A26 1.60193 -0.00029 0.00000 0.00007 0.00007 1.60200 A27 1.76800 -0.00033 0.00000 -0.00443 -0.00442 1.76358 A28 2.07492 -0.00023 0.00000 -0.00012 -0.00014 2.07478 A29 2.08627 0.00022 0.00000 0.00054 0.00057 2.08684 A30 2.00056 0.00010 0.00000 -0.00029 -0.00030 2.00027 D1 1.12332 -0.00074 0.00000 -0.00566 -0.00563 1.11770 D2 -1.62542 -0.00093 0.00000 -0.02685 -0.02679 -1.65221 D3 3.04771 0.00079 0.00000 0.03262 0.03245 3.08016 D4 0.29897 0.00060 0.00000 0.01143 0.01128 0.31025 D5 -0.61022 -0.00032 0.00000 -0.00170 -0.00165 -0.61188 D6 2.92422 -0.00051 0.00000 -0.02288 -0.02282 2.90140 D7 0.01959 -0.00061 0.00000 -0.00556 -0.00552 0.01407 D8 -2.07869 -0.00036 0.00000 -0.00612 -0.00606 -2.08475 D9 2.18774 -0.00035 0.00000 -0.00526 -0.00521 2.18254 D10 -2.16115 0.00031 0.00000 0.00136 0.00133 -2.15982 D11 2.02375 0.00057 0.00000 0.00080 0.00079 2.02454 D12 0.00700 0.00058 0.00000 0.00166 0.00165 0.00865 D13 2.11557 -0.00039 0.00000 -0.01234 -0.01242 2.10315 D14 0.01729 -0.00014 0.00000 -0.01290 -0.01296 0.00433 D15 -1.99947 -0.00013 0.00000 -0.01204 -0.01210 -2.01157 D16 -1.14067 0.00014 0.00000 0.00389 0.00386 -1.13681 D17 -3.07960 -0.00016 0.00000 -0.01182 -0.01176 -3.09136 D18 0.60736 -0.00045 0.00000 -0.01626 -0.01627 0.59109 D19 1.60806 0.00030 0.00000 0.02491 0.02487 1.63293 D20 -0.33087 0.00001 0.00000 0.00920 0.00924 -0.32163 D21 -2.92709 -0.00028 0.00000 0.00476 0.00474 -2.92236 D22 0.02080 0.00048 0.00000 0.00286 0.00285 0.02365 D23 2.12274 0.00043 0.00000 0.00828 0.00818 2.13092 D24 -2.13788 -0.00003 0.00000 -0.00516 -0.00507 -2.14294 D25 2.20419 -0.00032 0.00000 -0.00491 -0.00485 2.19933 D26 -1.97706 -0.00038 0.00000 0.00052 0.00048 -1.97658 D27 0.04551 -0.00084 0.00000 -0.01293 -0.01277 0.03274 D28 -2.06617 -0.00020 0.00000 -0.00115 -0.00118 -2.06735 D29 0.03577 -0.00025 0.00000 0.00428 0.00415 0.03992 D30 2.05834 -0.00071 0.00000 -0.00917 -0.00910 2.04924 D31 1.12654 -0.00084 0.00000 -0.00646 -0.00646 1.12009 D32 -1.65184 -0.00018 0.00000 -0.01532 -0.01531 -1.66716 D33 -0.62255 0.00011 0.00000 0.01605 0.01614 -0.60641 D34 2.88225 0.00076 0.00000 0.00718 0.00728 2.88953 D35 3.07067 -0.00059 0.00000 -0.02143 -0.02150 3.04917 D36 0.29228 0.00006 0.00000 -0.03029 -0.03036 0.26193 D37 -1.14421 0.00054 0.00000 0.00587 0.00589 -1.13832 D38 0.59193 0.00036 0.00000 0.00824 0.00824 0.60016 D39 -3.08620 0.00057 0.00000 0.00841 0.00842 -3.07778 D40 1.63401 -0.00010 0.00000 0.01450 0.01453 1.64853 D41 -2.91304 -0.00029 0.00000 0.01687 0.01687 -2.89617 D42 -0.30798 -0.00007 0.00000 0.01704 0.01705 -0.29093 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.055290 0.001800 NO RMS Displacement 0.014491 0.001200 NO Predicted change in Energy=-2.159289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637373 -2.714552 -0.053359 2 6 0 -1.389548 -1.555907 -0.125915 3 6 0 -0.840530 -0.374780 -0.590765 4 6 0 0.643659 0.100082 0.868474 5 6 0 0.565282 -0.952631 1.757162 6 6 0 0.873305 -2.245420 1.383267 7 1 0 -1.075531 -3.601307 0.365078 8 1 0 -2.270620 -1.491014 0.491472 9 1 0 -0.045113 -0.818862 2.633061 10 1 0 1.654712 -2.405106 0.663571 11 1 0 0.743387 -3.045956 2.087363 12 1 0 0.103326 -2.891520 -0.811084 13 1 0 -1.432774 0.521128 -0.593368 14 1 0 -0.096245 -0.423741 -1.364261 15 1 0 1.409854 0.101988 0.115754 16 1 0 0.314991 1.076608 1.171241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383289 0.000000 3 C 2.409276 1.382957 0.000000 4 C 3.226916 2.804468 2.134875 0.000000 5 C 2.797986 2.780518 2.796960 1.379897 0.000000 6 C 2.136850 2.805986 3.214549 2.412287 1.380571 7 H 1.073968 2.126815 3.373328 4.112092 3.412572 8 H 2.112198 1.077806 2.112433 3.341667 3.151851 9 H 3.340848 3.156373 3.350068 2.105382 1.075953 10 H 2.421446 3.257598 3.452799 2.709277 2.119548 11 H 2.568856 3.415883 4.100774 3.375381 2.126679 12 H 1.074290 2.117071 2.696922 3.473119 3.250935 13 H 3.375484 2.129426 1.073969 2.574070 3.418945 14 H 2.694271 2.118474 1.074548 2.409763 3.234289 15 H 3.486063 3.262464 2.406388 1.074079 2.125969 16 H 4.096283 3.393848 2.558597 1.073915 2.126914 6 7 8 9 10 6 C 0.000000 7 H 2.583234 0.000000 8 H 3.353906 2.428487 0.000000 9 H 2.107259 3.734636 3.160866 0.000000 10 H 1.074272 2.995701 4.034032 3.047042 0.000000 11 H 1.074006 2.565763 3.748193 2.424761 1.807869 12 H 2.413605 1.810209 3.048555 4.022447 2.194995 13 H 4.108390 4.247436 2.434661 3.759125 4.435686 14 H 3.436197 3.747871 3.051347 4.017128 3.332231 15 H 2.721176 4.466955 4.027990 3.049874 2.577902 16 H 3.375283 4.946346 3.706771 2.420620 3.764958 11 12 13 14 15 11 H 0.000000 12 H 2.972292 0.000000 13 H 4.964482 3.748756 0.000000 14 H 4.415281 2.536882 1.809243 0.000000 15 H 3.773722 3.395163 2.959572 2.176044 0.000000 16 H 4.244801 4.440772 2.545012 2.974715 1.806284 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 1.084309 1.193393 -0.171018 2 6 0 1.392393 -0.020492 0.416395 3 6 0 1.047943 -1.215546 -0.188396 4 6 0 -1.086729 -1.193984 -0.168342 5 6 0 -1.387821 0.020497 0.413459 6 6 0 -1.052346 1.217992 -0.186073 7 1 0 1.314263 2.103853 0.350125 8 1 0 1.578379 -0.030562 1.477984 9 1 0 -1.581905 0.029790 1.471722 10 1 0 -1.077518 1.286549 -1.257860 11 1 0 -1.251117 2.140970 0.325875 12 1 0 1.117326 1.265938 -1.242348 13 1 0 1.257523 -2.143022 0.310877 14 1 0 1.059471 -1.270212 -1.261490 15 1 0 -1.116344 -1.290981 -1.237622 16 1 0 -1.286572 -2.103488 0.366595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405824 3.7614098 2.3832623 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 228.9022202710 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000146 -0.001201 0.011469 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724519. 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) = -231.602680789 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337608 0.000980339 -0.000649591 2 6 0.001432399 0.000772492 -0.000212136 3 6 -0.002117357 -0.001718157 -0.000570210 4 6 -0.001555992 0.001801079 -0.001236569 5 6 0.002079973 0.000856289 0.001452385 6 6 -0.000274296 -0.001333550 0.000213773 7 1 0.000861620 -0.000262681 0.000532353 8 1 0.000998418 0.000073381 -0.000748047 9 1 -0.001180026 -0.000352272 -0.000505005 10 1 -0.000325643 -0.000010347 -0.000397665 11 1 0.000098285 -0.000014714 0.000027381 12 1 0.000161093 -0.000529185 0.000328995 13 1 0.000454728 0.000352324 0.000534902 14 1 -0.000537286 0.000137964 -0.000135388 15 1 0.000338582 -0.000894788 0.000512580 16 1 0.000903109 0.000141828 0.000852241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117357 RMS 0.000897786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423177 RMS 0.000436739 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19403 0.00262 0.00915 0.01407 0.01898 Eigenvalues --- 0.01971 0.02415 0.03147 0.03832 0.04145 Eigenvalues --- 0.05073 0.05259 0.05645 0.05842 0.06176 Eigenvalues --- 0.06276 0.06493 0.07110 0.07495 0.07660 Eigenvalues --- 0.08028 0.09408 0.10281 0.12254 0.15493 Eigenvalues --- 0.17219 0.19986 0.28051 0.30325 0.36228 Eigenvalues --- 0.38016 0.38184 0.38244 0.38546 0.38730 Eigenvalues --- 0.38802 0.38934 0.38968 0.39846 0.42055 Eigenvalues --- 0.46552 0.493901000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59854 -0.53656 -0.23471 -0.22524 0.21030 R13 D17 D20 D4 D3 1 0.20447 0.11895 0.11539 0.10606 0.10417 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.21030 0.00091 -0.19403 2 R2 -0.57914 -0.53656 -0.00026 0.00262 3 R3 0.00417 -0.00256 -0.00048 0.00915 4 R4 0.00346 -0.00258 0.00006 0.01407 5 R5 -0.06451 -0.23471 -0.00014 0.01898 6 R6 0.00000 0.00660 -0.00001 0.01971 7 R7 0.57979 0.59854 -0.00022 0.02415 8 R8 -0.00415 0.00050 0.00005 0.03147 9 R9 -0.00345 0.00304 -0.00007 0.03832 10 R10 -0.06462 -0.22524 -0.00004 0.04145 11 R11 -0.00345 0.00403 0.00041 0.05073 12 R12 -0.00415 0.00118 -0.00135 0.05259 13 R13 0.06455 0.20447 -0.00017 0.05645 14 R14 0.00000 0.00573 0.00040 0.05842 15 R15 0.00346 -0.00316 0.00027 0.06176 16 R16 0.00417 -0.00228 0.00081 0.06276 17 A1 0.10795 0.09521 -0.00049 0.06493 18 A2 -0.04781 -0.04099 0.00030 0.07110 19 A3 -0.02137 -0.03439 0.00116 0.07495 20 A4 0.04626 0.01187 0.00051 0.07660 21 A5 0.01005 0.02710 -0.00138 0.08028 22 A6 -0.01932 0.00385 -0.00010 0.09408 23 A7 -0.00120 -0.00542 -0.00064 0.10281 24 A8 -0.00923 -0.00188 -0.00001 0.12254 25 A9 0.01049 0.00622 -0.00023 0.15493 26 A10 -0.10860 -0.08938 0.00038 0.17219 27 A11 0.04771 0.03930 -0.00021 0.19986 28 A12 0.02022 0.04842 0.00134 0.28051 29 A13 -0.04597 -0.01994 -0.00034 0.30325 30 A14 -0.00910 -0.04128 0.00064 0.36228 31 A15 0.01868 -0.00923 -0.00001 0.38016 32 A16 -0.10820 -0.08588 -0.00023 0.38184 33 A17 -0.00793 -0.02643 0.00006 0.38244 34 A18 -0.04591 0.00016 -0.00019 0.38546 35 A19 0.01988 0.03414 0.00008 0.38730 36 A20 0.04429 0.02855 0.00009 0.38802 37 A21 0.01720 -0.00668 0.00005 0.38934 38 A22 0.00126 -0.00417 -0.00012 0.38968 39 A23 0.00951 0.00448 -0.00069 0.39846 40 A24 -0.01070 -0.00304 0.00222 0.42055 41 A25 0.10795 0.09620 -0.00058 0.46552 42 A26 0.00900 0.02268 0.00000 0.49390 43 A27 0.04640 0.00061 0.000001000.00000 44 A28 -0.02066 -0.02903 0.000001000.00000 45 A29 -0.04636 -0.03877 0.000001000.00000 46 A30 -0.01859 0.00569 0.000001000.00000 47 D1 0.05537 0.04215 0.000001000.00000 48 D2 0.05303 0.04405 0.000001000.00000 49 D3 0.16602 0.10417 0.000001000.00000 50 D4 0.16368 0.10606 0.000001000.00000 51 D5 -0.01278 -0.03439 0.000001000.00000 52 D6 -0.01512 -0.03250 0.000001000.00000 53 D7 0.00129 0.00388 0.000001000.00000 54 D8 0.00142 0.01078 0.000001000.00000 55 D9 0.01251 -0.00038 0.000001000.00000 56 D10 -0.01175 0.00383 0.000001000.00000 57 D11 -0.01162 0.01073 0.000001000.00000 58 D12 -0.00054 -0.00043 0.000001000.00000 59 D13 -0.00025 -0.00835 0.000001000.00000 60 D14 -0.00012 -0.00145 0.000001000.00000 61 D15 0.01097 -0.01261 0.000001000.00000 62 D16 0.05410 0.04973 0.000001000.00000 63 D17 0.16542 0.11895 0.000001000.00000 64 D18 -0.01399 -0.03583 0.000001000.00000 65 D19 0.05241 0.04617 0.000001000.00000 66 D20 0.16372 0.11539 0.000001000.00000 67 D21 -0.01568 -0.03938 0.000001000.00000 68 D22 -0.00028 0.00351 0.000001000.00000 69 D23 0.00067 0.01760 0.000001000.00000 70 D24 0.01170 0.00516 0.000001000.00000 71 D25 -0.01251 0.00128 0.000001000.00000 72 D26 -0.01156 0.01537 0.000001000.00000 73 D27 -0.00054 0.00293 0.000001000.00000 74 D28 -0.00099 -0.02032 0.000001000.00000 75 D29 -0.00004 -0.00623 0.000001000.00000 76 D30 0.01099 -0.01867 0.000001000.00000 77 D31 -0.05456 -0.05477 0.000001000.00000 78 D32 -0.05271 -0.04552 0.000001000.00000 79 D33 0.01451 0.01808 0.000001000.00000 80 D34 0.01636 0.02732 0.000001000.00000 81 D35 -0.16630 -0.10108 0.000001000.00000 82 D36 -0.16445 -0.09184 0.000001000.00000 83 D37 -0.05503 -0.03899 0.000001000.00000 84 D38 0.01349 0.03598 0.000001000.00000 85 D39 -0.16632 -0.08872 0.000001000.00000 86 D40 -0.05298 -0.04679 0.000001000.00000 87 D41 0.01555 0.02818 0.000001000.00000 88 D42 -0.16426 -0.09652 0.000001000.00000 RFO step: Lambda0=4.239732623D-06 Lambda=-1.83112245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01418265 RMS(Int)= 0.00010395 Iteration 2 RMS(Cart)= 0.00012328 RMS(Int)= 0.00003140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00025 0.00000 -0.00275 -0.00276 2.61128 R2 4.03806 -0.00035 0.00000 0.00016 0.00017 4.03823 R3 2.02950 0.00007 0.00000 -0.00013 -0.00013 2.02937 R4 2.03011 -0.00003 0.00000 0.00000 0.00000 2.03012 R5 2.61341 -0.00142 0.00000 -0.00214 -0.00214 2.61127 R6 2.03676 -0.00124 0.00000 -0.00234 -0.00234 2.03442 R7 4.03433 0.00107 0.00000 0.00253 0.00253 4.03686 R8 2.02951 0.00004 0.00000 -0.00010 -0.00010 2.02941 R9 2.03060 -0.00028 0.00000 -0.00043 -0.00043 2.03017 R10 2.60763 0.00075 0.00000 0.00361 0.00361 2.61123 R11 2.02971 -0.00012 0.00000 0.00014 0.00014 2.02985 R12 2.02940 0.00009 0.00000 0.00017 0.00017 2.02958 R13 2.60890 0.00097 0.00000 0.00146 0.00146 2.61037 R14 2.03326 0.00021 0.00000 0.00086 0.00086 2.03411 R15 2.03008 0.00003 0.00000 -0.00009 -0.00009 2.02999 R16 2.02958 0.00002 0.00000 0.00005 0.00005 2.02962 A1 1.80883 0.00002 0.00000 -0.00293 -0.00298 1.80585 A2 2.08310 0.00056 0.00000 0.00716 0.00708 2.09018 A3 2.06677 0.00016 0.00000 0.00477 0.00474 2.07151 A4 1.78008 -0.00087 0.00000 -0.01583 -0.01577 1.76431 A5 1.59373 0.00006 0.00000 0.00060 0.00062 1.59435 A6 2.00434 -0.00033 0.00000 -0.00246 -0.00254 2.00180 A7 2.11429 0.00108 0.00000 0.00528 0.00525 2.11954 A8 2.05431 -0.00044 0.00000 -0.00267 -0.00266 2.05165 A9 2.05516 -0.00061 0.00000 -0.00272 -0.00271 2.05245 A10 1.80926 -0.00027 0.00000 -0.00248 -0.00257 1.80669 A11 2.08789 0.00051 0.00000 0.00253 0.00253 2.09041 A12 2.06919 -0.00022 0.00000 0.00075 0.00076 2.06995 A13 1.77162 -0.00050 0.00000 -0.00549 -0.00544 1.76619 A14 1.59142 0.00045 0.00000 0.00466 0.00468 1.59610 A15 2.00229 -0.00013 0.00000 -0.00152 -0.00152 2.00077 A16 1.80393 -0.00029 0.00000 -0.00171 -0.00180 1.80213 A17 1.58810 0.00037 0.00000 0.01006 0.01010 1.59821 A18 1.75402 0.00090 0.00000 0.00758 0.00762 1.76164 A19 2.08657 -0.00045 0.00000 -0.01032 -0.01035 2.07622 A20 2.08835 -0.00032 0.00000 -0.00200 -0.00200 2.08635 A21 1.99795 0.00032 0.00000 0.00480 0.00469 2.00264 A22 2.12621 0.00038 0.00000 -0.00347 -0.00352 2.12268 A23 2.05066 -0.00017 0.00000 0.00209 0.00211 2.05277 A24 2.05270 -0.00035 0.00000 0.00066 0.00069 2.05338 A25 1.80280 -0.00015 0.00000 -0.00024 -0.00029 1.80251 A26 1.60200 -0.00030 0.00000 -0.00668 -0.00668 1.59531 A27 1.76358 0.00017 0.00000 0.00334 0.00337 1.76695 A28 2.07478 0.00019 0.00000 0.00115 0.00115 2.07593 A29 2.08684 -0.00007 0.00000 0.00052 0.00052 2.08736 A30 2.00027 0.00003 0.00000 0.00004 0.00004 2.00030 D1 1.11770 0.00037 0.00000 0.01260 0.01258 1.13028 D2 -1.65221 0.00041 0.00000 0.01357 0.01357 -1.63864 D3 3.08016 -0.00043 0.00000 -0.00571 -0.00577 3.07439 D4 0.31025 -0.00039 0.00000 -0.00474 -0.00478 0.30547 D5 -0.61188 0.00023 0.00000 0.01202 0.01203 -0.59985 D6 2.90140 0.00027 0.00000 0.01299 0.01302 2.91442 D7 0.01407 0.00016 0.00000 -0.01613 -0.01611 -0.00204 D8 -2.08475 0.00008 0.00000 -0.01534 -0.01532 -2.10007 D9 2.18254 0.00010 0.00000 -0.01426 -0.01423 2.16830 D10 -2.15982 -0.00009 0.00000 -0.01588 -0.01589 -2.17571 D11 2.02454 -0.00017 0.00000 -0.01509 -0.01510 2.00944 D12 0.00865 -0.00016 0.00000 -0.01401 -0.01402 -0.00537 D13 2.10315 0.00035 0.00000 -0.01147 -0.01148 2.09167 D14 0.00433 0.00027 0.00000 -0.01068 -0.01069 -0.00636 D15 -2.01157 0.00028 0.00000 -0.00960 -0.00961 -2.02117 D16 -1.13681 -0.00014 0.00000 0.00796 0.00798 -1.12883 D17 -3.09136 0.00043 0.00000 0.01534 0.01537 -3.07599 D18 0.59109 0.00016 0.00000 0.01227 0.01227 0.60336 D19 1.63293 -0.00014 0.00000 0.00699 0.00700 1.63993 D20 -0.32163 0.00043 0.00000 0.01437 0.01439 -0.30724 D21 -2.92236 0.00016 0.00000 0.01130 0.01129 -2.91107 D22 0.02365 -0.00018 0.00000 -0.02508 -0.02508 -0.00143 D23 2.13092 -0.00059 0.00000 -0.03321 -0.03324 2.09768 D24 -2.14294 -0.00010 0.00000 -0.02536 -0.02533 -2.16828 D25 2.19933 0.00005 0.00000 -0.02570 -0.02568 2.17365 D26 -1.97658 -0.00036 0.00000 -0.03383 -0.03384 -2.01042 D27 0.03274 0.00014 0.00000 -0.02597 -0.02594 0.00680 D28 -2.06735 -0.00004 0.00000 -0.02682 -0.02681 -2.09416 D29 0.03992 -0.00045 0.00000 -0.03495 -0.03497 0.00495 D30 2.04924 0.00005 0.00000 -0.02710 -0.02707 2.02217 D31 1.12009 -0.00032 0.00000 0.01499 0.01497 1.13506 D32 -1.66716 0.00023 0.00000 0.01710 0.01710 -1.65006 D33 -0.60641 -0.00044 0.00000 0.00740 0.00742 -0.59899 D34 2.88953 0.00011 0.00000 0.00951 0.00955 2.89908 D35 3.04917 0.00045 0.00000 0.02228 0.02225 3.07142 D36 0.26193 0.00100 0.00000 0.02439 0.02437 0.28630 D37 -1.13832 0.00035 0.00000 0.00490 0.00494 -1.13338 D38 0.60016 -0.00004 0.00000 -0.00281 -0.00280 0.59736 D39 -3.07778 0.00027 0.00000 0.00068 0.00070 -3.07708 D40 1.64853 -0.00017 0.00000 0.00306 0.00309 1.65162 D41 -2.89617 -0.00056 0.00000 -0.00465 -0.00465 -2.90083 D42 -0.29093 -0.00025 0.00000 -0.00116 -0.00115 -0.29209 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.046237 0.001800 NO RMS Displacement 0.014192 0.001200 NO Predicted change in Energy=-9.080187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630507 -2.712750 -0.061551 2 6 0 -1.386574 -1.557961 -0.126985 3 6 0 -0.850769 -0.370825 -0.588567 4 6 0 0.647928 0.097117 0.860000 5 6 0 0.559337 -0.950091 1.757157 6 6 0 0.866375 -2.245963 1.390332 7 1 0 -1.055263 -3.604824 0.359212 8 1 0 -2.263273 -1.500851 0.495221 9 1 0 -0.057992 -0.810333 2.627802 10 1 0 1.649992 -2.411801 0.674506 11 1 0 0.729282 -3.043721 2.096257 12 1 0 0.116711 -2.883299 -0.814333 13 1 0 -1.443944 0.524246 -0.571483 14 1 0 -0.118735 -0.408016 -1.374004 15 1 0 1.418787 0.077520 0.112207 16 1 0 0.339426 1.080561 1.161919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381830 0.000000 3 C 2.410576 1.381824 0.000000 4 C 3.221646 2.802253 2.136213 0.000000 5 C 2.798284 2.775980 2.797565 1.381805 0.000000 6 C 2.136939 2.802030 3.221920 2.412260 1.381346 7 H 1.073897 2.129742 3.376219 4.105608 3.407168 8 H 2.108226 1.076570 2.108726 3.340907 3.140533 9 H 3.343589 3.148481 3.341660 2.108771 1.076407 10 H 2.415166 3.254560 3.466229 2.707990 2.120909 11 H 2.571907 3.409858 4.104780 3.376361 2.127711 12 H 1.074292 2.118687 2.701762 3.459547 3.247425 13 H 3.376367 2.129896 1.073918 2.570507 3.407252 14 H 2.701156 2.117746 1.074322 2.415306 3.249276 15 H 3.466325 3.256081 2.417226 1.074152 2.121438 16 H 4.102055 3.406193 2.566571 1.074006 2.127491 6 7 8 9 10 6 C 0.000000 7 H 2.569514 0.000000 8 H 3.339328 2.429915 0.000000 9 H 2.108749 3.735001 3.144517 0.000000 10 H 1.074227 2.973402 4.021892 3.049143 0.000000 11 H 1.074031 2.552795 3.728156 2.427007 1.807873 12 H 2.414278 1.808682 3.048019 4.021941 2.188584 13 H 4.106135 4.250469 2.431086 3.733281 4.443568 14 H 3.462664 3.755091 3.047513 4.022437 3.367482 15 H 2.708752 4.443152 4.024366 3.049160 2.562490 16 H 3.375739 4.954022 3.725885 2.425332 3.761881 11 12 13 14 15 11 H 0.000000 12 H 2.978677 0.000000 13 H 4.956827 3.755793 0.000000 14 H 4.439457 2.548665 1.808129 0.000000 15 H 3.762183 3.364570 2.976949 2.192839 0.000000 16 H 4.246725 4.434790 2.548446 2.976017 1.809145 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 1.066107 1.206855 -0.179390 2 6 0 1.389677 0.002403 0.415633 3 6 0 1.069535 -1.203718 -0.177848 4 6 0 -1.066673 -1.207737 -0.179785 5 6 0 -1.386298 -0.002376 0.415472 6 6 0 -1.070830 1.204519 -0.177826 7 1 0 1.271996 2.127325 0.334029 8 1 0 1.569349 0.003778 1.477103 9 1 0 -1.575158 -0.003806 1.475180 10 1 0 -1.098032 1.280013 -1.249051 11 1 0 -1.280783 2.121399 0.340627 12 1 0 1.090547 1.275594 -1.251203 13 1 0 1.279300 -2.123137 0.335928 14 1 0 1.097818 -1.273060 -1.249557 15 1 0 -1.095000 -1.282475 -1.250959 16 1 0 -1.269141 -2.125310 0.340364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375289 3.7654063 2.3844816 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 228.9238001721 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000098 0.000477 -0.007435 Ang= -0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724547. 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) = -231.602777404 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473632 0.000173057 -0.000335677 2 6 -0.000010883 -0.000374771 -0.000168758 3 6 -0.000111797 -0.000269534 -0.000523557 4 6 -0.001131561 -0.000023634 0.000552911 5 6 0.002377492 0.000450292 0.000386026 6 6 -0.000252279 0.000013002 0.000626358 7 1 -0.000095447 0.000057216 0.000041558 8 1 0.000226442 0.000045941 -0.000042689 9 1 -0.000627434 -0.000235454 -0.000628788 10 1 -0.000070578 0.000207591 -0.000083903 11 1 -0.000078405 -0.000009570 -0.000037157 12 1 -0.000044580 -0.000174036 0.000021392 13 1 -0.000072861 -0.000044265 0.000212611 14 1 0.000072989 0.000240590 0.000009395 15 1 -0.000074319 -0.000143172 -0.000049217 16 1 0.000366854 0.000086746 0.000019496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377492 RMS 0.000461842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590452 RMS 0.000174027 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19332 0.00295 0.01052 0.01772 0.01889 Eigenvalues --- 0.01993 0.02444 0.03150 0.03859 0.04191 Eigenvalues --- 0.05043 0.05266 0.05645 0.05849 0.06187 Eigenvalues --- 0.06268 0.06497 0.07118 0.07523 0.07662 Eigenvalues --- 0.08072 0.09401 0.10282 0.12249 0.15426 Eigenvalues --- 0.17243 0.19949 0.27991 0.30337 0.36248 Eigenvalues --- 0.38016 0.38186 0.38245 0.38548 0.38732 Eigenvalues --- 0.38802 0.38935 0.38968 0.39872 0.42254 Eigenvalues --- 0.46616 0.493591000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59564 -0.53814 -0.23368 -0.22602 0.21145 R13 D17 D20 D4 D3 1 0.20306 0.11998 0.11157 0.11024 0.10346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.21145 -0.00014 -0.19332 2 R2 -0.57935 -0.53814 -0.00014 0.00295 3 R3 0.00416 -0.00254 0.00012 0.01052 4 R4 0.00346 -0.00264 0.00013 0.01772 5 R5 -0.06466 -0.23368 0.00003 0.01889 6 R6 0.00000 0.00724 -0.00008 0.01993 7 R7 0.57940 0.59564 0.00014 0.02444 8 R8 -0.00416 0.00055 -0.00003 0.03150 9 R9 -0.00346 0.00327 -0.00010 0.03859 10 R10 -0.06459 -0.22602 0.00001 0.04191 11 R11 -0.00346 0.00407 -0.00022 0.05043 12 R12 -0.00416 0.00109 0.00001 0.05266 13 R13 0.06464 0.20306 -0.00004 0.05645 14 R14 0.00000 0.00504 -0.00013 0.05849 15 R15 0.00346 -0.00319 -0.00006 0.06187 16 R16 0.00416 -0.00233 -0.00008 0.06268 17 A1 0.10818 0.09594 -0.00001 0.06497 18 A2 -0.04635 -0.04155 -0.00013 0.07118 19 A3 -0.02039 -0.03370 0.00006 0.07523 20 A4 0.04585 0.01254 0.00019 0.07662 21 A5 0.00922 0.02784 -0.00012 0.08072 22 A6 -0.01833 0.00510 -0.00012 0.09401 23 A7 0.00004 -0.00476 0.00008 0.10282 24 A8 -0.00994 -0.00291 -0.00002 0.12249 25 A9 0.00991 0.00505 0.00054 0.15426 26 A10 -0.10819 -0.08910 0.00023 0.17243 27 A11 0.04667 0.03780 0.00044 0.19949 28 A12 0.02068 0.04916 0.00102 0.27991 29 A13 -0.04582 -0.02015 0.00007 0.30337 30 A14 -0.00933 -0.04034 0.00007 0.36248 31 A15 0.01857 -0.00943 0.00002 0.38016 32 A16 -0.10819 -0.08646 0.00003 0.38186 33 A17 -0.00885 -0.02660 0.00002 0.38245 34 A18 -0.04623 -0.00160 -0.00003 0.38548 35 A19 0.02051 0.03533 -0.00003 0.38732 36 A20 0.04565 0.03037 0.00001 0.38802 37 A21 0.01827 -0.00679 -0.00001 0.38935 38 A22 0.00000 -0.00580 0.00004 0.38968 39 A23 0.01012 0.00470 -0.00046 0.39872 40 A24 -0.01010 -0.00263 0.00008 0.42254 41 A25 0.10807 0.09520 0.00016 0.46616 42 A26 0.00901 0.02556 -0.00074 0.49359 43 A27 0.04605 -0.00103 0.000001000.00000 44 A28 -0.02044 -0.03039 0.000001000.00000 45 A29 -0.04617 -0.03724 0.000001000.00000 46 A30 -0.01835 0.00581 0.000001000.00000 47 D1 0.05474 0.03989 0.000001000.00000 48 D2 0.05269 0.04667 0.000001000.00000 49 D3 0.16625 0.10346 0.000001000.00000 50 D4 0.16421 0.11024 0.000001000.00000 51 D5 -0.01359 -0.03888 0.000001000.00000 52 D6 -0.01563 -0.03210 0.000001000.00000 53 D7 -0.00006 0.00542 0.000001000.00000 54 D8 0.00071 0.01393 0.000001000.00000 55 D9 0.01186 0.00217 0.000001000.00000 56 D10 -0.01196 0.00733 0.000001000.00000 57 D11 -0.01119 0.01584 0.000001000.00000 58 D12 -0.00004 0.00408 0.000001000.00000 59 D13 -0.00074 -0.00575 0.000001000.00000 60 D14 0.00003 0.00276 0.000001000.00000 61 D15 0.01118 -0.00901 0.000001000.00000 62 D16 0.05466 0.04984 0.000001000.00000 63 D17 0.16613 0.11998 0.000001000.00000 64 D18 -0.01354 -0.03439 0.000001000.00000 65 D19 0.05264 0.04143 0.000001000.00000 66 D20 0.16412 0.11157 0.000001000.00000 67 D21 -0.01555 -0.04279 0.000001000.00000 68 D22 0.00022 0.00496 0.000001000.00000 69 D23 0.00071 0.01943 0.000001000.00000 70 D24 0.01176 0.00622 0.000001000.00000 71 D25 -0.01179 0.00191 0.000001000.00000 72 D26 -0.01129 0.01638 0.000001000.00000 73 D27 -0.00024 0.00317 0.000001000.00000 74 D28 -0.00049 -0.01957 0.000001000.00000 75 D29 0.00001 -0.00510 0.000001000.00000 76 D30 0.01106 -0.01831 0.000001000.00000 77 D31 -0.05482 -0.05348 0.000001000.00000 78 D32 -0.05288 -0.04122 0.000001000.00000 79 D33 0.01381 0.01835 0.000001000.00000 80 D34 0.01575 0.03061 0.000001000.00000 81 D35 -0.16619 -0.10147 0.000001000.00000 82 D36 -0.16425 -0.08922 0.000001000.00000 83 D37 -0.05496 -0.04256 0.000001000.00000 84 D38 0.01369 0.03480 0.000001000.00000 85 D39 -0.16620 -0.09042 0.000001000.00000 86 D40 -0.05296 -0.05339 0.000001000.00000 87 D41 0.01569 0.02397 0.000001000.00000 88 D42 -0.16420 -0.10125 0.000001000.00000 RFO step: Lambda0=1.059859583D-07 Lambda=-2.10884075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582443 RMS(Int)= 0.00001641 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00033 0.00000 -0.00051 -0.00051 2.61077 R2 4.03823 0.00059 0.00000 0.00194 0.00194 4.04017 R3 2.02937 0.00001 0.00000 -0.00002 -0.00002 2.02935 R4 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03002 R5 2.61127 0.00004 0.00000 0.00022 0.00022 2.61149 R6 2.03442 -0.00021 0.00000 -0.00011 -0.00011 2.03431 R7 4.03686 0.00038 0.00000 0.00279 0.00279 4.03965 R8 2.02941 0.00001 0.00000 0.00010 0.00010 2.02951 R9 2.03017 0.00003 0.00000 -0.00002 -0.00002 2.03015 R10 2.61123 -0.00033 0.00000 -0.00110 -0.00110 2.61013 R11 2.02985 -0.00002 0.00000 0.00009 0.00009 2.02995 R12 2.02958 -0.00002 0.00000 -0.00018 -0.00018 2.02939 R13 2.61037 -0.00021 0.00000 0.00006 0.00006 2.61043 R14 2.03411 -0.00018 0.00000 -0.00041 -0.00041 2.03371 R15 2.02999 -0.00003 0.00000 -0.00004 -0.00004 2.02996 R16 2.02962 -0.00001 0.00000 -0.00010 -0.00010 2.02952 A1 1.80585 -0.00008 0.00000 -0.00139 -0.00140 1.80445 A2 2.09018 -0.00007 0.00000 0.00056 0.00056 2.09073 A3 2.07151 0.00009 0.00000 0.00066 0.00066 2.07218 A4 1.76431 0.00010 0.00000 -0.00265 -0.00264 1.76167 A5 1.59435 0.00000 0.00000 0.00210 0.00210 1.59645 A6 2.00180 -0.00003 0.00000 -0.00016 -0.00016 2.00164 A7 2.11954 0.00031 0.00000 0.00169 0.00169 2.12122 A8 2.05165 -0.00012 0.00000 -0.00028 -0.00027 2.05137 A9 2.05245 -0.00022 0.00000 -0.00140 -0.00140 2.05105 A10 1.80669 -0.00005 0.00000 -0.00103 -0.00105 1.80564 A11 2.09041 -0.00011 0.00000 -0.00260 -0.00260 2.08781 A12 2.06995 0.00019 0.00000 0.00292 0.00292 2.07287 A13 1.76619 -0.00002 0.00000 0.00144 0.00144 1.76763 A14 1.59610 -0.00005 0.00000 -0.00156 -0.00156 1.59454 A15 2.00077 0.00000 0.00000 0.00044 0.00044 2.00121 A16 1.80213 0.00010 0.00000 0.00012 0.00011 1.80224 A17 1.59821 -0.00018 0.00000 -0.00221 -0.00221 1.59600 A18 1.76164 0.00020 0.00000 -0.00101 -0.00100 1.76063 A19 2.07622 -0.00006 0.00000 -0.00057 -0.00057 2.07566 A20 2.08635 0.00000 0.00000 0.00277 0.00277 2.08912 A21 2.00264 -0.00002 0.00000 -0.00082 -0.00082 2.00182 A22 2.12268 0.00039 0.00000 0.00000 -0.00001 2.12267 A23 2.05277 -0.00025 0.00000 -0.00120 -0.00121 2.05156 A24 2.05338 -0.00029 0.00000 -0.00092 -0.00093 2.05246 A25 1.80251 0.00008 0.00000 0.00077 0.00076 1.80327 A26 1.59531 -0.00009 0.00000 0.00151 0.00151 1.59683 A27 1.76695 -0.00004 0.00000 -0.00027 -0.00027 1.76669 A28 2.07593 -0.00008 0.00000 -0.00195 -0.00195 2.07398 A29 2.08736 0.00001 0.00000 0.00022 0.00022 2.08758 A30 2.00030 0.00009 0.00000 0.00069 0.00069 2.00099 D1 1.13028 -0.00013 0.00000 0.00477 0.00476 1.13504 D2 -1.63864 -0.00001 0.00000 0.00505 0.00504 -1.63360 D3 3.07439 -0.00010 0.00000 0.00075 0.00074 3.07513 D4 0.30547 0.00002 0.00000 0.00103 0.00103 0.30650 D5 -0.59985 -0.00012 0.00000 0.00288 0.00288 -0.59697 D6 2.91442 0.00000 0.00000 0.00316 0.00316 2.91758 D7 -0.00204 -0.00006 0.00000 -0.00780 -0.00779 -0.00983 D8 -2.10007 0.00004 0.00000 -0.00633 -0.00633 -2.10640 D9 2.16830 -0.00003 0.00000 -0.00736 -0.00736 2.16095 D10 -2.17571 0.00001 0.00000 -0.00673 -0.00673 -2.18244 D11 2.00944 0.00011 0.00000 -0.00526 -0.00527 2.00417 D12 -0.00537 0.00004 0.00000 -0.00629 -0.00629 -0.01166 D13 2.09167 0.00002 0.00000 -0.00673 -0.00673 2.08495 D14 -0.00636 0.00012 0.00000 -0.00526 -0.00526 -0.01163 D15 -2.02117 0.00005 0.00000 -0.00629 -0.00629 -2.02746 D16 -1.12883 0.00002 0.00000 0.00324 0.00324 -1.12558 D17 -3.07599 0.00014 0.00000 0.00344 0.00344 -3.07255 D18 0.60336 -0.00001 0.00000 0.00174 0.00174 0.60510 D19 1.63993 -0.00007 0.00000 0.00319 0.00319 1.64312 D20 -0.30724 0.00004 0.00000 0.00339 0.00339 -0.30385 D21 -2.91107 -0.00010 0.00000 0.00169 0.00169 -2.90938 D22 -0.00143 0.00014 0.00000 -0.00888 -0.00888 -0.01030 D23 2.09768 0.00005 0.00000 -0.01009 -0.01009 2.08760 D24 -2.16828 0.00001 0.00000 -0.01155 -0.01155 -2.17983 D25 2.17365 -0.00001 0.00000 -0.01156 -0.01156 2.16209 D26 -2.01042 -0.00010 0.00000 -0.01277 -0.01277 -2.02320 D27 0.00680 -0.00014 0.00000 -0.01423 -0.01423 -0.00744 D28 -2.09416 -0.00003 0.00000 -0.01129 -0.01130 -2.10546 D29 0.00495 -0.00012 0.00000 -0.01251 -0.01251 -0.00756 D30 2.02217 -0.00016 0.00000 -0.01397 -0.01397 2.00821 D31 1.13506 -0.00040 0.00000 0.00380 0.00380 1.13886 D32 -1.65006 0.00013 0.00000 0.01073 0.01073 -1.63933 D33 -0.59899 -0.00023 0.00000 0.00655 0.00655 -0.59244 D34 2.89908 0.00030 0.00000 0.01348 0.01348 2.91256 D35 3.07142 -0.00008 0.00000 0.00393 0.00393 3.07534 D36 0.28630 0.00045 0.00000 0.01086 0.01086 0.29716 D37 -1.13338 0.00033 0.00000 0.00404 0.00405 -1.12933 D38 0.59736 0.00024 0.00000 0.00566 0.00566 0.60302 D39 -3.07708 0.00031 0.00000 0.00374 0.00374 -3.07334 D40 1.65162 -0.00020 0.00000 -0.00294 -0.00294 1.64868 D41 -2.90083 -0.00028 0.00000 -0.00132 -0.00133 -2.90215 D42 -0.29209 -0.00021 0.00000 -0.00324 -0.00324 -0.29533 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.017521 0.001800 NO RMS Displacement 0.005825 0.001200 NO Predicted change in Energy=-1.052978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627714 -2.712508 -0.064639 2 6 0 -1.385405 -1.558934 -0.126902 3 6 0 -0.854046 -0.369080 -0.586977 4 6 0 0.651147 0.095266 0.858186 5 6 0 0.559904 -0.949139 1.757448 6 6 0 0.864418 -2.246565 1.393901 7 1 0 -1.050232 -3.606382 0.354527 8 1 0 -2.260956 -1.504324 0.497039 9 1 0 -0.062958 -0.807203 2.623521 10 1 0 1.651910 -2.413988 0.682744 11 1 0 0.722085 -3.042893 2.100322 12 1 0 0.120539 -2.880009 -0.817005 13 1 0 -1.450942 0.523408 -0.562724 14 1 0 -0.124447 -0.399113 -1.374965 15 1 0 1.418782 0.068740 0.107225 16 1 0 0.348698 1.081733 1.155990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381558 0.000000 3 C 2.411579 1.381942 0.000000 4 C 3.220354 2.802556 2.137690 0.000000 5 C 2.799983 2.776121 2.798580 1.381224 0.000000 6 C 2.137967 2.801318 3.225205 2.411772 1.381379 7 H 1.073887 2.129826 3.377135 4.104943 3.409056 8 H 2.107764 1.076511 2.107905 3.342074 3.139126 9 H 3.342954 3.143055 3.335426 2.107322 1.076190 10 H 2.417515 3.257595 3.474716 2.707150 2.119728 11 H 2.572580 3.406489 4.105488 3.375792 2.127832 12 H 1.074241 2.118808 2.703237 3.455441 3.247939 13 H 3.375936 2.128471 1.073969 2.573143 3.405156 14 H 2.705924 2.119637 1.074310 2.415144 3.253133 15 H 3.457314 3.250785 2.416474 1.074202 2.120610 16 H 4.103605 3.409699 2.566979 1.073909 2.128568 6 7 8 9 10 6 C 0.000000 7 H 2.568129 0.000000 8 H 3.335154 2.429982 0.000000 9 H 2.108021 3.736101 3.136734 0.000000 10 H 1.074206 2.971717 4.021504 3.047810 0.000000 11 H 1.073977 2.550770 3.719710 2.426590 1.808209 12 H 2.417171 1.808539 3.048072 4.020873 2.193518 13 H 4.106339 4.249363 2.427121 3.721449 4.450525 14 H 3.472399 3.759627 3.048042 4.019728 3.383687 15 H 2.706195 4.434379 4.020816 3.048701 2.559202 16 H 3.376408 4.957597 3.732586 2.427177 3.760637 11 12 13 14 15 11 H 0.000000 12 H 2.983151 0.000000 13 H 4.953015 3.757321 0.000000 14 H 4.447899 2.554640 1.808416 0.000000 15 H 3.760330 3.351829 2.981756 2.190281 0.000000 16 H 4.247789 4.431723 2.550374 2.970270 1.808630 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 1.059700 1.212016 -0.183348 2 6 0 1.389180 0.011125 0.414988 3 6 0 1.077300 -1.199481 -0.174018 4 6 0 -1.060332 -1.212060 -0.183363 5 6 0 -1.386852 -0.010982 0.415450 6 6 0 -1.078210 1.199628 -0.173932 7 1 0 1.260338 2.135236 0.327184 8 1 0 1.567337 0.016436 1.476641 9 1 0 -1.569219 -0.017004 1.476059 10 1 0 -1.111341 1.277812 -1.244777 11 1 0 -1.290250 2.113606 0.348667 12 1 0 1.082151 1.278069 -1.255322 13 1 0 1.290434 -2.113973 0.347217 14 1 0 1.107945 -1.276420 -1.245131 15 1 0 -1.082308 -1.281204 -1.255112 16 1 0 -1.259802 -2.134033 0.329918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368865 3.7641895 2.3837176 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 228.9111477043 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000023 -0.000015 -0.002750 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602789010 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109293 0.000038832 0.000010846 2 6 0.000021957 0.000010778 -0.000348041 3 6 -0.000389930 -0.000441836 -0.000319680 4 6 -0.000701736 0.000208421 0.000076689 5 6 0.001490961 0.000378347 0.000370909 6 6 -0.000062584 -0.000012746 0.000264442 7 1 -0.000180399 0.000076242 -0.000012571 8 1 0.000158418 -0.000020769 -0.000029886 9 1 -0.000411471 -0.000112491 -0.000225886 10 1 -0.000127954 -0.000031738 -0.000191817 11 1 -0.000044263 -0.000015120 -0.000021725 12 1 0.000023430 -0.000130257 -0.000011379 13 1 0.000072235 0.000041108 0.000118815 14 1 0.000004603 0.000071264 0.000043503 15 1 0.000099090 -0.000076845 0.000122289 16 1 0.000156935 0.000016811 0.000153493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490961 RMS 0.000295232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427640 RMS 0.000123543 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19355 0.00378 0.01063 0.01839 0.01881 Eigenvalues --- 0.02010 0.02540 0.03190 0.03885 0.04192 Eigenvalues --- 0.04972 0.05313 0.05646 0.05833 0.06188 Eigenvalues --- 0.06244 0.06493 0.07127 0.07523 0.07661 Eigenvalues --- 0.08087 0.09380 0.10275 0.12236 0.15201 Eigenvalues --- 0.17240 0.19775 0.27522 0.30342 0.36245 Eigenvalues --- 0.38016 0.38186 0.38244 0.38550 0.38733 Eigenvalues --- 0.38802 0.38936 0.38968 0.39834 0.42262 Eigenvalues --- 0.46644 0.491691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59604 -0.53718 -0.23358 -0.22621 0.21134 R13 D17 D20 D4 D3 1 0.20324 0.12105 0.11214 0.11205 0.10475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.21134 0.00016 -0.19355 2 R2 -0.57938 -0.53718 -0.00009 0.00378 3 R3 0.00416 -0.00251 0.00001 0.01063 4 R4 0.00346 -0.00259 -0.00001 0.01839 5 R5 -0.06470 -0.23358 0.00004 0.01881 6 R6 0.00000 0.00718 0.00000 0.02010 7 R7 0.57938 0.59604 -0.00013 0.02540 8 R8 -0.00416 0.00059 -0.00014 0.03190 9 R9 -0.00346 0.00319 0.00006 0.03885 10 R10 -0.06455 -0.22621 -0.00006 0.04192 11 R11 -0.00346 0.00408 -0.00013 0.04972 12 R12 -0.00416 0.00106 0.00012 0.05313 13 R13 0.06465 0.20324 0.00003 0.05646 14 R14 0.00000 0.00516 -0.00003 0.05833 15 R15 0.00346 -0.00312 0.00013 0.06188 16 R16 0.00416 -0.00235 -0.00009 0.06244 17 A1 0.10827 0.09574 0.00002 0.06493 18 A2 -0.04616 -0.04208 0.00005 0.07127 19 A3 -0.02027 -0.03339 0.00012 0.07523 20 A4 0.04592 0.01296 0.00003 0.07661 21 A5 0.00900 0.02812 -0.00020 0.08087 22 A6 -0.01825 0.00539 -0.00009 0.09380 23 A7 0.00054 -0.00393 0.00010 0.10275 24 A8 -0.01018 -0.00337 0.00004 0.12236 25 A9 0.00965 0.00455 0.00027 0.15201 26 A10 -0.10815 -0.08892 0.00015 0.17240 27 A11 0.04646 0.03669 0.00046 0.19775 28 A12 0.02067 0.05001 0.00074 0.27522 29 A13 -0.04599 -0.01985 -0.00006 0.30342 30 A14 -0.00919 -0.04097 0.00011 0.36245 31 A15 0.01849 -0.00926 0.00000 0.38016 32 A16 -0.10816 -0.08646 -0.00005 0.38186 33 A17 -0.00884 -0.02705 0.00003 0.38244 34 A18 -0.04604 -0.00176 0.00001 0.38550 35 A19 0.02013 0.03464 0.00001 0.38733 36 A20 0.04569 0.03121 0.00000 0.38802 37 A21 0.01807 -0.00702 0.00005 0.38936 38 A22 -0.00054 -0.00634 0.00002 0.38968 39 A23 0.01031 0.00453 -0.00017 0.39834 40 A24 -0.00978 -0.00282 0.00032 0.42262 41 A25 0.10810 0.09549 0.00004 0.46644 42 A26 0.00915 0.02554 -0.00034 0.49169 43 A27 0.04603 -0.00119 0.000001000.00000 44 A28 -0.02075 -0.03077 0.000001000.00000 45 A29 -0.04613 -0.03716 0.000001000.00000 46 A30 -0.01848 0.00581 0.000001000.00000 47 D1 0.05455 0.04105 0.000001000.00000 48 D2 0.05258 0.04835 0.000001000.00000 49 D3 0.16624 0.10475 0.000001000.00000 50 D4 0.16427 0.11205 0.000001000.00000 51 D5 -0.01375 -0.03817 0.000001000.00000 52 D6 -0.01572 -0.03087 0.000001000.00000 53 D7 -0.00044 0.00230 0.000001000.00000 54 D8 0.00042 0.01097 0.000001000.00000 55 D9 0.01159 -0.00079 0.000001000.00000 56 D10 -0.01199 0.00512 0.000001000.00000 57 D11 -0.01113 0.01379 0.000001000.00000 58 D12 0.00005 0.00204 0.000001000.00000 59 D13 -0.00084 -0.00833 0.000001000.00000 60 D14 0.00002 0.00034 0.000001000.00000 61 D15 0.01119 -0.01141 0.000001000.00000 62 D16 0.05483 0.05122 0.000001000.00000 63 D17 0.16614 0.12105 0.000001000.00000 64 D18 -0.01356 -0.03378 0.000001000.00000 65 D19 0.05276 0.04231 0.000001000.00000 66 D20 0.16407 0.11214 0.000001000.00000 67 D21 -0.01563 -0.04269 0.000001000.00000 68 D22 0.00050 0.00216 0.000001000.00000 69 D23 0.00092 0.01605 0.000001000.00000 70 D24 0.01196 0.00256 0.000001000.00000 71 D25 -0.01169 -0.00187 0.000001000.00000 72 D26 -0.01128 0.01203 0.000001000.00000 73 D27 -0.00024 -0.00146 0.000001000.00000 74 D28 -0.00042 -0.02330 0.000001000.00000 75 D29 -0.00001 -0.00941 0.000001000.00000 76 D30 0.01103 -0.02289 0.000001000.00000 77 D31 -0.05473 -0.05242 0.000001000.00000 78 D32 -0.05278 -0.03760 0.000001000.00000 79 D33 0.01385 0.02007 0.000001000.00000 80 D34 0.01580 0.03489 0.000001000.00000 81 D35 -0.16630 -0.10053 0.000001000.00000 82 D36 -0.16435 -0.08570 0.000001000.00000 83 D37 -0.05490 -0.04088 0.000001000.00000 84 D38 0.01358 0.03626 0.000001000.00000 85 D39 -0.16621 -0.08881 0.000001000.00000 86 D40 -0.05287 -0.05425 0.000001000.00000 87 D41 0.01562 0.02289 0.000001000.00000 88 D42 -0.16417 -0.10218 0.000001000.00000 RFO step: Lambda0=1.395737972D-07 Lambda=-9.98655553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285869 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00014 0.00000 -0.00005 -0.00005 2.61072 R2 4.04017 0.00030 0.00000 0.00333 0.00333 4.04350 R3 2.02935 0.00000 0.00000 0.00003 0.00003 2.02938 R4 2.03002 0.00004 0.00000 0.00009 0.00009 2.03011 R5 2.61149 -0.00020 0.00000 -0.00048 -0.00048 2.61101 R6 2.03431 -0.00015 0.00000 -0.00002 -0.00002 2.03429 R7 4.03965 0.00043 0.00000 0.00194 0.00194 4.04158 R8 2.02951 0.00000 0.00000 -0.00004 -0.00004 2.02947 R9 2.03015 -0.00003 0.00000 -0.00021 -0.00021 2.02994 R10 2.61013 -0.00010 0.00000 0.00046 0.00046 2.61060 R11 2.02995 -0.00001 0.00000 0.00012 0.00012 2.03007 R12 2.02939 0.00001 0.00000 0.00000 0.00000 2.02940 R13 2.61043 0.00013 0.00000 0.00010 0.00010 2.61052 R14 2.03371 0.00004 0.00000 0.00031 0.00031 2.03401 R15 2.02996 0.00004 0.00000 0.00001 0.00001 2.02997 R16 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A1 1.80445 0.00000 0.00000 -0.00085 -0.00085 1.80360 A2 2.09073 -0.00012 0.00000 -0.00205 -0.00205 2.08869 A3 2.07218 0.00007 0.00000 0.00087 0.00087 2.07304 A4 1.76167 0.00014 0.00000 0.00212 0.00212 1.76379 A5 1.59645 -0.00005 0.00000 -0.00033 -0.00033 1.59612 A6 2.00164 0.00001 0.00000 0.00083 0.00083 2.00247 A7 2.12122 0.00023 0.00000 0.00084 0.00084 2.12206 A8 2.05137 -0.00015 0.00000 -0.00112 -0.00112 2.05025 A9 2.05105 -0.00010 0.00000 0.00066 0.00066 2.05171 A10 1.80564 0.00004 0.00000 -0.00016 -0.00016 1.80548 A11 2.08781 0.00000 0.00000 -0.00021 -0.00021 2.08760 A12 2.07287 0.00006 0.00000 0.00101 0.00101 2.07388 A13 1.76763 -0.00010 0.00000 -0.00139 -0.00139 1.76623 A14 1.59454 -0.00005 0.00000 -0.00038 -0.00038 1.59416 A15 2.00121 -0.00001 0.00000 0.00023 0.00023 2.00144 A16 1.80224 0.00002 0.00000 0.00048 0.00048 1.80272 A17 1.59600 -0.00001 0.00000 0.00352 0.00352 1.59952 A18 1.76063 0.00022 0.00000 0.00085 0.00086 1.76149 A19 2.07566 -0.00011 0.00000 -0.00317 -0.00317 2.07248 A20 2.08912 -0.00005 0.00000 0.00017 0.00016 2.08929 A21 2.00182 0.00004 0.00000 0.00057 0.00057 2.00239 A22 2.12267 0.00020 0.00000 0.00041 0.00040 2.12307 A23 2.05156 -0.00011 0.00000 -0.00040 -0.00040 2.05116 A24 2.05246 -0.00019 0.00000 -0.00126 -0.00126 2.05119 A25 1.80327 0.00008 0.00000 0.00062 0.00062 1.80388 A26 1.59683 -0.00021 0.00000 -0.00521 -0.00520 1.59163 A27 1.76669 -0.00001 0.00000 -0.00011 -0.00011 1.76658 A28 2.07398 0.00010 0.00000 0.00264 0.00264 2.07662 A29 2.08758 -0.00006 0.00000 -0.00044 -0.00044 2.08714 A30 2.00099 0.00003 0.00000 0.00015 0.00015 2.00114 D1 1.13504 -0.00013 0.00000 0.00241 0.00240 1.13744 D2 -1.63360 -0.00005 0.00000 0.00116 0.00116 -1.63244 D3 3.07513 -0.00001 0.00000 0.00347 0.00347 3.07861 D4 0.30650 0.00007 0.00000 0.00222 0.00222 0.30872 D5 -0.59697 -0.00009 0.00000 0.00301 0.00301 -0.59396 D6 2.91758 -0.00001 0.00000 0.00177 0.00177 2.91935 D7 -0.00983 0.00002 0.00000 -0.00404 -0.00404 -0.01387 D8 -2.10640 -0.00003 0.00000 -0.00539 -0.00539 -2.11179 D9 2.16095 -0.00001 0.00000 -0.00432 -0.00432 2.15662 D10 -2.18244 0.00010 0.00000 -0.00233 -0.00233 -2.18477 D11 2.00417 0.00005 0.00000 -0.00369 -0.00368 2.00049 D12 -0.01166 0.00007 0.00000 -0.00262 -0.00262 -0.01428 D13 2.08495 0.00008 0.00000 -0.00337 -0.00337 2.08158 D14 -0.01163 0.00003 0.00000 -0.00472 -0.00472 -0.01635 D15 -2.02746 0.00005 0.00000 -0.00366 -0.00366 -2.03112 D16 -1.12558 0.00004 0.00000 0.00107 0.00107 -1.12452 D17 -3.07255 0.00014 0.00000 0.00302 0.00302 -3.06953 D18 0.60510 0.00003 0.00000 0.00086 0.00085 0.60595 D19 1.64312 -0.00005 0.00000 0.00195 0.00195 1.64507 D20 -0.30385 0.00005 0.00000 0.00390 0.00390 -0.29995 D21 -2.90938 -0.00006 0.00000 0.00174 0.00174 -2.90764 D22 -0.01030 0.00008 0.00000 -0.00341 -0.00341 -0.01372 D23 2.08760 -0.00003 0.00000 -0.00562 -0.00562 2.08198 D24 -2.17983 0.00004 0.00000 -0.00414 -0.00414 -2.18397 D25 2.16209 0.00006 0.00000 -0.00430 -0.00430 2.15779 D26 -2.02320 -0.00005 0.00000 -0.00651 -0.00651 -2.02971 D27 -0.00744 0.00001 0.00000 -0.00503 -0.00503 -0.01246 D28 -2.10546 0.00003 0.00000 -0.00432 -0.00433 -2.10978 D29 -0.00756 -0.00008 0.00000 -0.00653 -0.00653 -0.01409 D30 2.00821 -0.00002 0.00000 -0.00505 -0.00505 2.00315 D31 1.13886 -0.00033 0.00000 0.00036 0.00035 1.13921 D32 -1.63933 0.00002 0.00000 0.00449 0.00449 -1.63484 D33 -0.59244 -0.00030 0.00000 -0.00307 -0.00307 -0.59551 D34 2.91256 0.00005 0.00000 0.00106 0.00106 2.91362 D35 3.07534 -0.00007 0.00000 0.00184 0.00183 3.07718 D36 0.29716 0.00028 0.00000 0.00597 0.00597 0.30312 D37 -1.12933 0.00023 0.00000 0.00340 0.00340 -1.12593 D38 0.60302 0.00007 0.00000 -0.00155 -0.00155 0.60147 D39 -3.07334 0.00022 0.00000 0.00331 0.00331 -3.07003 D40 1.64868 -0.00010 0.00000 -0.00056 -0.00056 1.64812 D41 -2.90215 -0.00027 0.00000 -0.00551 -0.00551 -2.90766 D42 -0.29533 -0.00012 0.00000 -0.00065 -0.00065 -0.29598 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008192 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-4.924374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626146 -2.712714 -0.066196 2 6 0 -1.384923 -1.559810 -0.127074 3 6 0 -0.856195 -0.368917 -0.586722 4 6 0 0.652027 0.095614 0.856737 5 6 0 0.561278 -0.947637 1.757763 6 6 0 0.864488 -2.245976 1.396199 7 1 0 -1.050419 -3.607014 0.350320 8 1 0 -2.260331 -1.507928 0.497280 9 1 0 -0.063708 -0.805134 2.622413 10 1 0 1.649629 -2.417949 0.683520 11 1 0 0.719392 -3.041005 2.103529 12 1 0 0.123710 -2.878583 -0.817395 13 1 0 -1.453756 0.522983 -0.558389 14 1 0 -0.128056 -0.395955 -1.376014 15 1 0 1.421645 0.065967 0.107836 16 1 0 0.352147 1.083067 1.153881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.411899 1.381686 0.000000 4 C 3.220596 2.803120 2.138714 0.000000 5 C 2.802195 2.777601 2.800136 1.381469 0.000000 6 C 2.139727 2.801971 3.227395 2.412302 1.381430 7 H 1.073902 2.128577 3.376543 4.106608 3.413319 8 H 2.107030 1.076498 2.108081 3.344007 3.140736 9 H 3.344221 3.142424 3.334197 2.107423 1.076352 10 H 2.414148 3.256067 3.477241 2.709836 2.121396 11 H 2.574092 3.405535 4.106091 3.376004 2.127614 12 H 1.074288 2.119358 2.704043 3.453648 3.248301 13 H 3.375933 2.128097 1.073949 2.572848 3.404063 14 H 2.707598 2.119935 1.074197 2.415646 3.255778 15 H 3.456125 3.251947 2.420763 1.074264 2.118934 16 H 4.105313 3.412193 2.568666 1.073911 2.128889 6 7 8 9 10 6 C 0.000000 7 H 2.571605 0.000000 8 H 3.334256 2.427271 0.000000 9 H 2.107410 3.739858 3.136122 0.000000 10 H 1.074212 2.969033 4.018782 3.048935 0.000000 11 H 1.073982 2.554670 3.716061 2.425202 1.808304 12 H 2.418459 1.809073 3.048067 4.020771 2.189374 13 H 4.106313 4.247976 2.426849 3.716669 4.452237 14 H 3.477483 3.760569 3.048329 4.019824 3.389735 15 H 2.704696 4.434037 4.023153 3.047652 2.559927 16 H 3.376942 4.960822 3.737569 2.427925 3.763218 11 12 13 14 15 11 H 0.000000 12 H 2.985467 0.000000 13 H 4.950796 3.758475 0.000000 14 H 4.452154 2.557125 1.808435 0.000000 15 H 3.758885 3.348293 2.986746 2.194711 0.000000 16 H 4.247901 4.430889 2.550852 2.969590 1.809013 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 1.060825 1.211384 -0.185112 2 6 0 1.389302 0.011003 0.414741 3 6 0 1.077879 -1.200420 -0.172223 4 6 0 -1.060767 -1.211647 -0.185066 5 6 0 -1.388211 -0.011115 0.414900 6 6 0 -1.078835 1.200552 -0.172039 7 1 0 1.265251 2.134063 0.324926 8 1 0 1.567573 0.018768 1.476348 9 1 0 -1.568332 -0.018205 1.476051 10 1 0 -1.108167 1.282824 -1.242695 11 1 0 -1.289176 2.113302 0.353396 12 1 0 1.081149 1.276389 -1.257239 13 1 0 1.288088 -2.113764 0.352162 14 1 0 1.109827 -1.280535 -1.242952 15 1 0 -1.084836 -1.276957 -1.257073 16 1 0 -1.262545 -2.134426 0.325865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361007 3.7607704 2.3819732 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 228.8653312387 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000046 0.000237 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602792125 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628045 0.000221699 -0.000127278 2 6 0.000129254 -0.000468752 -0.000258319 3 6 0.000068658 0.000091575 0.000047751 4 6 -0.000353102 -0.000061410 0.000114372 5 6 0.000889629 0.000016075 0.000206316 6 6 -0.000163183 -0.000015486 0.000186769 7 1 0.000083309 -0.000009429 0.000098465 8 1 0.000140123 0.000077561 -0.000049431 9 1 -0.000189302 -0.000072458 -0.000180988 10 1 0.000050903 0.000212406 0.000067634 11 1 0.000007297 -0.000024544 -0.000035018 12 1 -0.000052959 -0.000111729 0.000022518 13 1 0.000014850 0.000021474 -0.000012962 14 1 0.000048065 0.000023295 -0.000007640 15 1 -0.000107958 0.000109301 -0.000141786 16 1 0.000062461 -0.000009577 0.000069597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889629 RMS 0.000207204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345192 RMS 0.000095199 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19418 0.00084 0.01080 0.01805 0.01877 Eigenvalues --- 0.02125 0.02725 0.03465 0.03984 0.04263 Eigenvalues --- 0.04831 0.05353 0.05659 0.05818 0.06220 Eigenvalues --- 0.06301 0.06514 0.07186 0.07469 0.07668 Eigenvalues --- 0.08074 0.09316 0.10249 0.12243 0.14776 Eigenvalues --- 0.17059 0.19151 0.26266 0.30382 0.36235 Eigenvalues --- 0.38016 0.38192 0.38244 0.38552 0.38733 Eigenvalues --- 0.38802 0.38936 0.38967 0.39709 0.42192 Eigenvalues --- 0.46698 0.489081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59174 -0.54039 -0.23279 -0.22623 0.21130 R13 D17 D4 D35 D20 1 0.20291 0.11401 0.10773 -0.10388 0.10260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.21130 -0.00030 -0.19418 2 R2 -0.57948 -0.54039 -0.00003 0.00084 3 R3 0.00416 -0.00254 -0.00001 0.01080 4 R4 0.00346 -0.00258 -0.00001 0.01805 5 R5 -0.06471 -0.23279 -0.00003 0.01877 6 R6 0.00000 0.00712 0.00000 0.02125 7 R7 0.57937 0.59174 -0.00008 0.02725 8 R8 -0.00416 0.00060 0.00012 0.03465 9 R9 -0.00346 0.00339 -0.00020 0.03984 10 R10 -0.06453 -0.22623 -0.00012 0.04263 11 R11 -0.00346 0.00375 0.00010 0.04831 12 R12 -0.00416 0.00112 -0.00009 0.05353 13 R13 0.06467 0.20291 -0.00008 0.05659 14 R14 0.00000 0.00483 0.00004 0.05818 15 R15 0.00346 -0.00296 0.00004 0.06220 16 R16 0.00416 -0.00233 0.00009 0.06301 17 A1 0.10829 0.09715 -0.00006 0.06514 18 A2 -0.04630 -0.03983 -0.00017 0.07186 19 A3 -0.02020 -0.03381 0.00001 0.07469 20 A4 0.04612 0.01078 -0.00018 0.07668 21 A5 0.00890 0.02730 0.00008 0.08074 22 A6 -0.01832 0.00409 -0.00008 0.09316 23 A7 0.00076 -0.00516 0.00001 0.10249 24 A8 -0.01029 -0.00241 -0.00007 0.12243 25 A9 0.00953 0.00394 0.00017 0.14776 26 A10 -0.10812 -0.08816 0.00011 0.17059 27 A11 0.04620 0.03750 0.00024 0.19151 28 A12 0.02067 0.04750 0.00047 0.26266 29 A13 -0.04603 -0.01801 0.00019 0.30382 30 A14 -0.00913 -0.03999 0.00007 0.36235 31 A15 0.01838 -0.00979 0.00000 0.38016 32 A16 -0.10821 -0.08703 0.00007 0.38192 33 A17 -0.00898 -0.03234 0.00000 0.38244 34 A18 -0.04613 -0.00199 -0.00004 0.38552 35 A19 0.02042 0.03937 0.00001 0.38733 36 A20 0.04605 0.03034 0.00001 0.38802 37 A21 0.01838 -0.00723 -0.00003 0.38936 38 A22 -0.00075 -0.00721 0.00005 0.38967 39 A23 0.01034 0.00541 -0.00018 0.39709 40 A24 -0.00961 -0.00060 0.00011 0.42192 41 A25 0.10810 0.09394 0.00008 0.46698 42 A26 0.00894 0.03261 -0.00031 0.48908 43 A27 0.04603 -0.00089 0.000001000.00000 44 A28 -0.02038 -0.03396 0.000001000.00000 45 A29 -0.04594 -0.03614 0.000001000.00000 46 A30 -0.01816 0.00567 0.000001000.00000 47 D1 0.05448 0.03482 0.000001000.00000 48 D2 0.05257 0.04493 0.000001000.00000 49 D3 0.16605 0.09762 0.000001000.00000 50 D4 0.16414 0.10773 0.000001000.00000 51 D5 -0.01385 -0.04426 0.000001000.00000 52 D6 -0.01576 -0.03415 0.000001000.00000 53 D7 -0.00062 0.01292 0.000001000.00000 54 D8 0.00048 0.02366 0.000001000.00000 55 D9 0.01167 0.01046 0.000001000.00000 56 D10 -0.01221 0.01352 0.000001000.00000 57 D11 -0.01111 0.02426 0.000001000.00000 58 D12 0.00008 0.01107 0.000001000.00000 59 D13 -0.00105 0.00177 0.000001000.00000 60 D14 0.00005 0.01251 0.000001000.00000 61 D15 0.01123 -0.00069 0.000001000.00000 62 D16 0.05489 0.04746 0.000001000.00000 63 D17 0.16626 0.11401 0.000001000.00000 64 D18 -0.01354 -0.03690 0.000001000.00000 65 D19 0.05277 0.03605 0.000001000.00000 66 D20 0.16414 0.10260 0.000001000.00000 67 D21 -0.01566 -0.04831 0.000001000.00000 68 D22 0.00066 0.01197 0.000001000.00000 69 D23 0.00094 0.02882 0.000001000.00000 70 D24 0.01201 0.01380 0.000001000.00000 71 D25 -0.01155 0.01014 0.000001000.00000 72 D26 -0.01128 0.02699 0.000001000.00000 73 D27 -0.00020 0.01196 0.000001000.00000 74 D28 -0.00032 -0.01130 0.000001000.00000 75 D29 -0.00005 0.00555 0.000001000.00000 76 D30 0.01103 -0.00948 0.000001000.00000 77 D31 -0.05460 -0.05463 0.000001000.00000 78 D32 -0.05264 -0.04728 0.000001000.00000 79 D33 0.01371 0.02255 0.000001000.00000 80 D34 0.01567 0.02990 0.000001000.00000 81 D35 -0.16624 -0.10388 0.000001000.00000 82 D36 -0.16427 -0.09652 0.000001000.00000 83 D37 -0.05486 -0.04832 0.000001000.00000 84 D38 0.01376 0.03552 0.000001000.00000 85 D39 -0.16619 -0.09597 0.000001000.00000 86 D40 -0.05282 -0.05447 0.000001000.00000 87 D41 0.01579 0.02937 0.000001000.00000 88 D42 -0.16416 -0.10212 0.000001000.00000 RFO step: Lambda0=4.498746961D-07 Lambda=-6.62452946D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400623 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00035 0.00000 -0.00122 -0.00122 2.60950 R2 4.04350 0.00034 0.00000 0.00036 0.00035 4.04385 R3 2.02938 0.00001 0.00000 -0.00004 -0.00004 2.02934 R4 2.03011 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R5 2.61101 0.00015 0.00000 0.00030 0.00030 2.61130 R6 2.03429 -0.00014 0.00000 -0.00042 -0.00042 2.03387 R7 4.04158 0.00003 0.00000 0.00315 0.00315 4.04474 R8 2.02947 0.00001 0.00000 0.00008 0.00008 2.02955 R9 2.02994 0.00004 0.00000 0.00008 0.00008 2.03002 R10 2.61060 0.00000 0.00000 -0.00072 -0.00072 2.60988 R11 2.03007 0.00002 0.00000 0.00009 0.00009 2.03015 R12 2.02940 -0.00001 0.00000 -0.00005 -0.00005 2.02935 R13 2.61052 -0.00015 0.00000 0.00074 0.00074 2.61127 R14 2.03401 -0.00005 0.00000 0.00001 0.00001 2.03402 R15 2.02997 -0.00004 0.00000 -0.00004 -0.00004 2.02993 R16 2.02953 -0.00001 0.00000 -0.00007 -0.00007 2.02947 A1 1.80360 -0.00004 0.00000 -0.00060 -0.00060 1.80300 A2 2.08869 0.00010 0.00000 0.00274 0.00273 2.09142 A3 2.07304 -0.00002 0.00000 -0.00023 -0.00023 2.07282 A4 1.76379 -0.00003 0.00000 -0.00371 -0.00370 1.76009 A5 1.59612 0.00000 0.00000 0.00108 0.00108 1.59720 A6 2.00247 -0.00004 0.00000 -0.00097 -0.00097 2.00150 A7 2.12206 0.00020 0.00000 0.00179 0.00178 2.12384 A8 2.05025 -0.00002 0.00000 0.00086 0.00086 2.05111 A9 2.05171 -0.00020 0.00000 -0.00263 -0.00263 2.04908 A10 1.80548 0.00000 0.00000 -0.00077 -0.00077 1.80471 A11 2.08760 -0.00003 0.00000 -0.00175 -0.00175 2.08585 A12 2.07388 0.00006 0.00000 0.00238 0.00238 2.07626 A13 1.76623 -0.00001 0.00000 0.00020 0.00020 1.76643 A14 1.59416 -0.00002 0.00000 -0.00080 -0.00080 1.59336 A15 2.00144 -0.00001 0.00000 0.00020 0.00020 2.00163 A16 1.80272 0.00005 0.00000 0.00064 0.00064 1.80336 A17 1.59952 -0.00017 0.00000 -0.00519 -0.00518 1.59433 A18 1.76149 0.00009 0.00000 0.00026 0.00026 1.76175 A19 2.07248 0.00009 0.00000 0.00228 0.00228 2.07476 A20 2.08929 -0.00005 0.00000 0.00080 0.00080 2.09008 A21 2.00239 -0.00003 0.00000 -0.00105 -0.00106 2.00133 A22 2.12307 0.00015 0.00000 0.00054 0.00053 2.12360 A23 2.05116 -0.00010 0.00000 -0.00162 -0.00163 2.04953 A24 2.05119 -0.00011 0.00000 -0.00115 -0.00116 2.05004 A25 1.80388 0.00003 0.00000 0.00158 0.00157 1.80546 A26 1.59163 0.00006 0.00000 0.00416 0.00417 1.59579 A27 1.76658 -0.00001 0.00000 -0.00015 -0.00015 1.76643 A28 2.07662 -0.00010 0.00000 -0.00283 -0.00284 2.07378 A29 2.08714 0.00001 0.00000 -0.00039 -0.00039 2.08675 A30 2.00114 0.00004 0.00000 0.00041 0.00041 2.00154 D1 1.13744 -0.00012 0.00000 0.00257 0.00257 1.14001 D2 -1.63244 -0.00002 0.00000 0.00307 0.00307 -1.62937 D3 3.07861 -0.00015 0.00000 -0.00116 -0.00116 3.07745 D4 0.30872 -0.00004 0.00000 -0.00066 -0.00066 0.30806 D5 -0.59396 -0.00009 0.00000 0.00172 0.00172 -0.59224 D6 2.91935 0.00001 0.00000 0.00222 0.00222 2.92156 D7 -0.01387 0.00005 0.00000 -0.00508 -0.00508 -0.01895 D8 -2.11179 0.00013 0.00000 -0.00358 -0.00358 -2.11538 D9 2.15662 0.00007 0.00000 -0.00494 -0.00494 2.15168 D10 -2.18477 -0.00002 0.00000 -0.00630 -0.00630 -2.19107 D11 2.00049 0.00005 0.00000 -0.00480 -0.00481 1.99568 D12 -0.01428 0.00000 0.00000 -0.00616 -0.00616 -0.02045 D13 2.08158 0.00003 0.00000 -0.00510 -0.00510 2.07647 D14 -0.01635 0.00010 0.00000 -0.00360 -0.00361 -0.01995 D15 -2.03112 0.00005 0.00000 -0.00496 -0.00497 -2.03608 D16 -1.12452 0.00002 0.00000 0.00226 0.00226 -1.12226 D17 -3.06953 0.00005 0.00000 0.00340 0.00340 -3.06614 D18 0.60595 0.00002 0.00000 0.00163 0.00163 0.60759 D19 1.64507 -0.00005 0.00000 0.00247 0.00247 1.64754 D20 -0.29995 -0.00002 0.00000 0.00361 0.00360 -0.29634 D21 -2.90764 -0.00005 0.00000 0.00184 0.00184 -2.90580 D22 -0.01372 0.00005 0.00000 -0.00496 -0.00496 -0.01867 D23 2.08198 0.00010 0.00000 -0.00398 -0.00398 2.07800 D24 -2.18397 0.00005 0.00000 -0.00620 -0.00620 -2.19017 D25 2.15779 0.00001 0.00000 -0.00712 -0.00712 2.15067 D26 -2.02971 0.00006 0.00000 -0.00614 -0.00614 -2.03584 D27 -0.01246 0.00001 0.00000 -0.00836 -0.00836 -0.02083 D28 -2.10978 -0.00001 0.00000 -0.00708 -0.00708 -2.11686 D29 -0.01409 0.00005 0.00000 -0.00609 -0.00609 -0.02018 D30 2.00315 -0.00001 0.00000 -0.00832 -0.00832 1.99483 D31 1.13921 -0.00019 0.00000 -0.00032 -0.00033 1.13889 D32 -1.63484 0.00000 0.00000 0.00676 0.00675 -1.62809 D33 -0.59551 -0.00005 0.00000 0.00470 0.00470 -0.59081 D34 2.91362 0.00015 0.00000 0.01178 0.01178 2.92540 D35 3.07718 -0.00007 0.00000 0.00083 0.00083 3.07801 D36 0.30312 0.00013 0.00000 0.00791 0.00791 0.31103 D37 -1.12593 0.00012 0.00000 0.00460 0.00461 -1.12133 D38 0.60147 0.00018 0.00000 0.00957 0.00957 0.61104 D39 -3.07003 0.00011 0.00000 0.00387 0.00388 -3.06615 D40 1.64812 -0.00007 0.00000 -0.00257 -0.00257 1.64555 D41 -2.90766 -0.00001 0.00000 0.00239 0.00239 -2.90527 D42 -0.29598 -0.00009 0.00000 -0.00330 -0.00330 -0.29928 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.013718 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-3.087670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625035 -2.712754 -0.068112 2 6 0 -1.384025 -1.560695 -0.127635 3 6 0 -0.858181 -0.367927 -0.586202 4 6 0 0.654304 0.094484 0.855951 5 6 0 0.562988 -0.947207 1.758141 6 6 0 0.862494 -2.247248 1.398107 7 1 0 -1.045808 -3.608719 0.348318 8 1 0 -2.258903 -1.508716 0.497071 9 1 0 -0.065667 -0.803151 2.619873 10 1 0 1.652308 -2.419784 0.690779 11 1 0 0.713302 -3.040871 2.106111 12 1 0 0.125547 -2.876658 -0.818960 13 1 0 -1.457957 0.522349 -0.552482 14 1 0 -0.131631 -0.389710 -1.377175 15 1 0 1.418882 0.062241 0.101945 16 1 0 0.358163 1.083375 1.151961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380887 0.000000 3 C 2.412672 1.381843 0.000000 4 C 3.220432 2.803898 2.140383 0.000000 5 C 2.804238 2.779097 2.802005 1.381089 0.000000 6 C 2.139915 2.801088 3.229559 2.412671 1.381823 7 H 1.073880 2.129631 3.378057 4.106310 3.414597 8 H 2.106814 1.076277 2.106396 3.344521 3.141442 9 H 3.344359 3.140182 3.331128 2.106069 1.076356 10 H 2.418272 3.259932 3.484731 2.710135 2.119990 11 H 2.574111 3.402840 4.106426 3.375919 2.127699 12 H 1.074249 2.118607 2.704742 3.451462 3.248936 13 H 3.375538 2.127212 1.073992 2.574567 3.403350 14 H 2.711757 2.121567 1.074238 2.416400 3.259372 15 H 3.450668 3.246985 2.417355 1.074311 2.120029 16 H 4.106805 3.415214 2.570405 1.073885 2.129007 6 7 8 9 10 6 C 0.000000 7 H 2.568517 0.000000 8 H 3.331729 2.429762 0.000000 9 H 2.107039 3.740568 3.132793 0.000000 10 H 1.074192 2.968279 4.020590 3.047350 0.000000 11 H 1.073948 2.550834 3.710864 2.424487 1.808492 12 H 2.419635 1.808459 3.047755 4.020145 2.195233 13 H 4.106088 4.248180 2.422457 3.709347 4.458204 14 H 3.484383 3.764980 3.047993 4.018915 3.402951 15 H 2.706167 4.428470 4.018723 3.048401 2.561573 16 H 3.377571 4.963137 3.741236 2.427628 3.762927 11 12 13 14 15 11 H 0.000000 12 H 2.988053 0.000000 13 H 4.947627 3.759221 0.000000 14 H 4.458233 2.561769 1.808621 0.000000 15 H 3.760828 3.340345 2.985996 2.190010 0.000000 16 H 4.248050 4.429504 2.553070 2.967559 1.808418 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 1.057188 1.214600 -0.187074 2 6 0 1.389183 0.016606 0.414122 3 6 0 1.083057 -1.197870 -0.169680 4 6 0 -1.057191 -1.214511 -0.187083 5 6 0 -1.389719 -0.016336 0.413922 6 6 0 -1.082592 1.197964 -0.169673 7 1 0 1.256200 2.140001 0.320120 8 1 0 1.566576 0.025249 1.475644 9 1 0 -1.565793 -0.026279 1.475732 10 1 0 -1.118801 1.281983 -1.239962 11 1 0 -1.294143 2.108507 0.359025 12 1 0 1.076343 1.277673 -1.259299 13 1 0 1.294607 -2.107817 0.360134 14 1 0 1.116667 -1.283705 -1.239956 15 1 0 -1.073252 -1.279112 -1.259329 16 1 0 -1.257965 -2.139216 0.320695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350014 3.7590546 2.3805030 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 228.8384894345 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000069 0.000097 -0.001689 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602787178 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484742 -0.000253401 0.000221294 2 6 -0.000179695 0.000562889 -0.000342188 3 6 -0.000258328 -0.000245495 0.000088806 4 6 -0.000015171 0.000130866 -0.000126085 5 6 -0.000072491 -0.000062405 -0.000041811 6 6 0.000122871 0.000195758 0.000005019 7 1 -0.000216782 0.000114646 0.000002398 8 1 -0.000003189 -0.000118318 0.000109091 9 1 0.000049664 0.000033722 0.000049623 10 1 -0.000127224 -0.000108842 -0.000199192 11 1 0.000041845 -0.000045747 -0.000026247 12 1 0.000014163 -0.000106624 -0.000045001 13 1 0.000081744 0.000045144 -0.000101330 14 1 0.000017772 -0.000105900 0.000087976 15 1 0.000164437 0.000007455 0.000225962 16 1 -0.000104359 -0.000043747 0.000091686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562889 RMS 0.000168476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294796 RMS 0.000083380 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19416 0.00187 0.01108 0.01741 0.01884 Eigenvalues --- 0.02221 0.02702 0.03513 0.03860 0.04343 Eigenvalues --- 0.04759 0.05409 0.05656 0.05795 0.06238 Eigenvalues --- 0.06309 0.06530 0.07136 0.07403 0.07647 Eigenvalues --- 0.08147 0.09248 0.10244 0.12243 0.14157 Eigenvalues --- 0.16802 0.18611 0.25129 0.30395 0.36222 Eigenvalues --- 0.38016 0.38196 0.38243 0.38553 0.38733 Eigenvalues --- 0.38802 0.38938 0.38964 0.39569 0.42152 Eigenvalues --- 0.46761 0.486361000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58906 -0.54443 -0.23190 -0.22708 0.21074 R13 D17 D4 D20 D35 1 0.20352 0.11947 0.11146 0.10552 -0.10226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.21074 0.00027 -0.19416 2 R2 -0.57942 -0.54443 0.00019 0.00187 3 R3 0.00416 -0.00249 0.00000 0.01108 4 R4 0.00346 -0.00247 0.00001 0.01741 5 R5 -0.06468 -0.23190 0.00003 0.01884 6 R6 0.00000 0.00681 -0.00002 0.02221 7 R7 0.57950 0.58906 0.00004 0.02702 8 R8 -0.00416 0.00072 -0.00012 0.03513 9 R9 -0.00346 0.00346 -0.00023 0.03860 10 R10 -0.06453 -0.22708 0.00021 0.04343 11 R11 -0.00346 0.00384 0.00000 0.04759 12 R12 -0.00416 0.00108 0.00015 0.05409 13 R13 0.06472 0.20352 0.00008 0.05656 14 R14 0.00000 0.00487 0.00002 0.05795 15 R15 0.00346 -0.00290 0.00013 0.06238 16 R16 0.00416 -0.00236 0.00012 0.06309 17 A1 0.10821 0.09733 0.00011 0.06530 18 A2 -0.04600 -0.03877 -0.00020 0.07136 19 A3 -0.02008 -0.03479 -0.00008 0.07403 20 A4 0.04602 0.00906 0.00016 0.07647 21 A5 0.00885 0.02997 -0.00029 0.08147 22 A6 -0.01815 0.00384 0.00001 0.09248 23 A7 0.00110 -0.00489 -0.00014 0.10244 24 A8 -0.01045 -0.00187 0.00013 0.12243 25 A9 0.00937 0.00225 0.00007 0.14157 26 A10 -0.10814 -0.08663 0.00011 0.16802 27 A11 0.04594 0.03550 0.00006 0.18611 28 A12 0.02070 0.04846 0.00003 0.25129 29 A13 -0.04616 -0.01792 -0.00022 0.30395 30 A14 -0.00893 -0.03914 -0.00002 0.36222 31 A15 0.01830 -0.01017 0.00000 0.38016 32 A16 -0.10825 -0.08815 -0.00010 0.38196 33 A17 -0.00869 -0.03098 0.00001 0.38243 34 A18 -0.04608 -0.00409 0.00003 0.38553 35 A19 0.01987 0.03897 -0.00002 0.38733 36 A20 0.04611 0.03186 -0.00001 0.38802 37 A21 0.01806 -0.00788 0.00006 0.38938 38 A22 -0.00110 -0.00759 -0.00006 0.38964 39 A23 0.01041 0.00531 0.00001 0.39569 40 A24 -0.00932 -0.00141 -0.00006 0.42152 41 A25 0.10817 0.09469 -0.00015 0.46761 42 A26 0.00907 0.03539 0.00008 0.48636 43 A27 0.04613 -0.00282 0.000001000.00000 44 A28 -0.02093 -0.03507 0.000001000.00000 45 A29 -0.04616 -0.03603 0.000001000.00000 46 A30 -0.01849 0.00516 0.000001000.00000 47 D1 0.05441 0.03678 0.000001000.00000 48 D2 0.05248 0.04991 0.000001000.00000 49 D3 0.16627 0.09832 0.000001000.00000 50 D4 0.16433 0.11146 0.000001000.00000 51 D5 -0.01384 -0.04524 0.000001000.00000 52 D6 -0.01578 -0.03210 0.000001000.00000 53 D7 -0.00080 0.00450 0.000001000.00000 54 D8 0.00024 0.01487 0.000001000.00000 55 D9 0.01149 0.00172 0.000001000.00000 56 D10 -0.01211 0.00499 0.000001000.00000 57 D11 -0.01106 0.01536 0.000001000.00000 58 D12 0.00018 0.00221 0.000001000.00000 59 D13 -0.00104 -0.00678 0.000001000.00000 60 D14 0.00001 0.00359 0.000001000.00000 61 D15 0.01125 -0.00956 0.000001000.00000 62 D16 0.05485 0.05338 0.000001000.00000 63 D17 0.16616 0.11947 0.000001000.00000 64 D18 -0.01369 -0.02905 0.000001000.00000 65 D19 0.05276 0.03943 0.000001000.00000 66 D20 0.16408 0.10552 0.000001000.00000 67 D21 -0.01577 -0.04300 0.000001000.00000 68 D22 0.00078 0.00270 0.000001000.00000 69 D23 0.00114 0.01984 0.000001000.00000 70 D24 0.01226 0.00429 0.000001000.00000 71 D25 -0.01157 -0.00056 0.000001000.00000 72 D26 -0.01121 0.01657 0.000001000.00000 73 D27 -0.00010 0.00103 0.000001000.00000 74 D28 -0.00036 -0.02216 0.000001000.00000 75 D29 0.00000 -0.00502 0.000001000.00000 76 D30 0.01112 -0.02057 0.000001000.00000 77 D31 -0.05437 -0.05020 0.000001000.00000 78 D32 -0.05248 -0.03894 0.000001000.00000 79 D33 0.01400 0.02640 0.000001000.00000 80 D34 0.01589 0.03767 0.000001000.00000 81 D35 -0.16612 -0.10226 0.000001000.00000 82 D36 -0.16423 -0.09099 0.000001000.00000 83 D37 -0.05483 -0.04478 0.000001000.00000 84 D38 0.01353 0.04212 0.000001000.00000 85 D39 -0.16622 -0.09058 0.000001000.00000 86 D40 -0.05269 -0.05468 0.000001000.00000 87 D41 0.01566 0.03222 0.000001000.00000 88 D42 -0.16408 -0.10048 0.000001000.00000 RFO step: Lambda0=3.782522015D-07 Lambda=-2.61600352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242580 RMS(Int)= 0.00006698 Iteration 2 RMS(Cart)= 0.00008662 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 0.00029 0.00000 0.00015 0.00015 2.60964 R2 4.04385 -0.00010 0.00000 0.00289 0.00289 4.04675 R3 2.02934 -0.00001 0.00000 -0.00006 -0.00006 2.02928 R4 2.03004 0.00006 0.00000 -0.00021 -0.00021 2.02982 R5 2.61130 -0.00026 0.00000 -0.00018 -0.00018 2.61113 R6 2.03387 0.00006 0.00000 0.00035 0.00035 2.03422 R7 4.04474 0.00015 0.00000 0.00080 0.00080 4.04554 R8 2.02955 -0.00001 0.00000 -0.00020 -0.00020 2.02935 R9 2.03002 -0.00005 0.00000 0.00008 0.00008 2.03010 R10 2.60988 -0.00007 0.00000 0.00046 0.00046 2.61034 R11 2.03015 -0.00004 0.00000 -0.00028 -0.00028 2.02988 R12 2.02935 0.00001 0.00000 0.00010 0.00010 2.02944 R13 2.61127 0.00005 0.00000 -0.00080 -0.00080 2.61046 R14 2.03402 0.00002 0.00000 0.00002 0.00002 2.03404 R15 2.02993 0.00006 0.00000 -0.00002 -0.00002 2.02990 R16 2.02947 0.00001 0.00000 -0.00002 -0.00002 2.02945 A1 1.80300 0.00003 0.00000 0.00018 0.00013 1.80313 A2 2.09142 -0.00013 0.00000 0.00008 0.00008 2.09150 A3 2.07282 0.00004 0.00000 0.00012 0.00012 2.07294 A4 1.76009 0.00012 0.00000 0.00285 0.00288 1.76298 A5 1.59720 -0.00002 0.00000 -0.00438 -0.00438 1.59283 A6 2.00150 0.00004 0.00000 0.00039 0.00039 2.00189 A7 2.12384 -0.00002 0.00000 -0.00197 -0.00201 2.12183 A8 2.05111 -0.00012 0.00000 0.00161 0.00163 2.05274 A9 2.04908 0.00013 0.00000 0.00149 0.00150 2.05058 A10 1.80471 0.00003 0.00000 -0.00154 -0.00161 1.80310 A11 2.08585 0.00004 0.00000 0.00347 0.00349 2.08934 A12 2.07626 -0.00003 0.00000 -0.00396 -0.00396 2.07231 A13 1.76643 -0.00001 0.00000 -0.00091 -0.00088 1.76555 A14 1.59336 -0.00004 0.00000 0.00139 0.00140 1.59477 A15 2.00163 0.00000 0.00000 0.00091 0.00091 2.00254 A16 1.80336 -0.00002 0.00000 -0.00023 -0.00029 1.80307 A17 1.59433 0.00016 0.00000 -0.00382 -0.00380 1.59053 A18 1.76175 0.00001 0.00000 0.00189 0.00192 1.76367 A19 2.07476 -0.00014 0.00000 0.00363 0.00363 2.07839 A20 2.09008 0.00002 0.00000 -0.00265 -0.00264 2.08744 A21 2.00133 0.00005 0.00000 0.00022 0.00021 2.00155 A22 2.12360 0.00000 0.00000 0.00009 0.00004 2.12364 A23 2.04953 0.00002 0.00000 0.00154 0.00153 2.05107 A24 2.05004 -0.00002 0.00000 0.00220 0.00220 2.05223 A25 1.80546 0.00002 0.00000 -0.00271 -0.00276 1.80270 A26 1.59579 -0.00016 0.00000 0.00137 0.00138 1.59717 A27 1.76643 0.00000 0.00000 0.00079 0.00082 1.76725 A28 2.07378 0.00015 0.00000 -0.00078 -0.00078 2.07301 A29 2.08675 -0.00005 0.00000 0.00111 0.00112 2.08787 A30 2.00154 -0.00002 0.00000 -0.00002 -0.00002 2.00152 D1 1.14001 -0.00006 0.00000 -0.00551 -0.00554 1.13448 D2 -1.62937 -0.00004 0.00000 -0.00926 -0.00927 -1.63864 D3 3.07745 0.00004 0.00000 -0.00179 -0.00181 3.07563 D4 0.30806 0.00005 0.00000 -0.00554 -0.00554 0.30252 D5 -0.59224 -0.00007 0.00000 -0.00045 -0.00046 -0.59270 D6 2.92156 -0.00005 0.00000 -0.00420 -0.00419 2.91738 D7 -0.01895 0.00006 0.00000 0.01785 0.01785 -0.00110 D8 -2.11538 -0.00005 0.00000 0.01871 0.01872 -2.09666 D9 2.15168 0.00001 0.00000 0.01832 0.01832 2.17000 D10 -2.19107 0.00015 0.00000 0.01650 0.01650 -2.17458 D11 1.99568 0.00004 0.00000 0.01737 0.01737 2.01305 D12 -0.02045 0.00010 0.00000 0.01697 0.01697 -0.00348 D13 2.07647 0.00010 0.00000 0.01674 0.01674 2.09321 D14 -0.01995 -0.00001 0.00000 0.01761 0.01761 -0.00235 D15 -2.03608 0.00005 0.00000 0.01721 0.01721 -2.01887 D16 -1.12226 0.00004 0.00000 -0.01252 -0.01251 -1.13477 D17 -3.06614 0.00002 0.00000 -0.01197 -0.01195 -3.07809 D18 0.60759 0.00000 0.00000 -0.01310 -0.01310 0.59449 D19 1.64754 -0.00003 0.00000 -0.00876 -0.00876 1.63878 D20 -0.29634 -0.00005 0.00000 -0.00820 -0.00820 -0.30454 D21 -2.90580 -0.00007 0.00000 -0.00933 -0.00935 -2.91515 D22 -0.01867 0.00006 0.00000 0.02003 0.02003 0.00136 D23 2.07800 -0.00004 0.00000 0.02267 0.02267 2.10067 D24 -2.19017 0.00005 0.00000 0.02225 0.02225 -2.16792 D25 2.15067 0.00011 0.00000 0.02286 0.02286 2.17353 D26 -2.03584 0.00001 0.00000 0.02550 0.02550 -2.01034 D27 -0.02083 0.00010 0.00000 0.02509 0.02508 0.00426 D28 -2.11686 0.00010 0.00000 0.02401 0.02401 -2.09285 D29 -0.02018 0.00000 0.00000 0.02665 0.02665 0.00647 D30 1.99483 0.00009 0.00000 0.02623 0.02623 2.02107 D31 1.13889 -0.00002 0.00000 -0.00616 -0.00618 1.13271 D32 -1.62809 -0.00004 0.00000 -0.01814 -0.01814 -1.64623 D33 -0.59081 -0.00016 0.00000 -0.00268 -0.00267 -0.59348 D34 2.92540 -0.00017 0.00000 -0.01465 -0.01463 2.91077 D35 3.07801 -0.00001 0.00000 -0.00523 -0.00525 3.07276 D36 0.31103 -0.00003 0.00000 -0.01721 -0.01721 0.29382 D37 -1.12133 -0.00002 0.00000 -0.01151 -0.01149 -1.13282 D38 0.61104 -0.00015 0.00000 -0.01176 -0.01176 0.59928 D39 -3.06615 0.00000 0.00000 -0.01113 -0.01111 -3.07726 D40 1.64555 0.00000 0.00000 0.00033 0.00034 1.64589 D41 -2.90527 -0.00013 0.00000 0.00008 0.00007 -2.90520 D42 -0.29928 0.00002 0.00000 0.00071 0.00072 -0.29856 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.039354 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-1.310318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632918 -2.713831 -0.063189 2 6 0 -1.385498 -1.557687 -0.126546 3 6 0 -0.851241 -0.371286 -0.591573 4 6 0 0.648392 0.097389 0.862562 5 6 0 0.561030 -0.950362 1.758476 6 6 0 0.867671 -2.246270 1.391255 7 1 0 -1.057435 -3.605129 0.359337 8 1 0 -2.261491 -1.497812 0.496207 9 1 0 -0.060405 -0.812049 2.626380 10 1 0 1.652235 -2.409082 0.675846 11 1 0 0.731557 -3.044338 2.096879 12 1 0 0.115157 -2.885579 -0.814623 13 1 0 -1.445188 0.523212 -0.573307 14 1 0 -0.117046 -0.407475 -1.374981 15 1 0 1.414490 0.078249 0.109862 16 1 0 0.341472 1.081059 1.165105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380964 0.000000 3 C 2.411301 1.381748 0.000000 4 C 3.225171 2.802555 2.140808 0.000000 5 C 2.802463 2.776891 2.802243 1.381331 0.000000 6 C 2.141446 2.802613 3.225187 2.412538 1.381397 7 H 1.073850 2.129725 3.377053 4.107520 3.409517 8 H 2.108050 1.076462 2.107400 3.338608 3.140008 9 H 3.343400 3.144908 3.342890 2.107255 1.076369 10 H 2.420944 3.255231 3.467904 2.706467 2.119122 11 H 2.576222 3.411110 4.108312 3.376522 2.127987 12 H 1.074135 2.118658 2.702840 3.463435 3.250339 13 H 3.376159 2.129154 1.073886 2.574125 3.410798 14 H 2.702998 2.119091 1.074281 2.418136 3.251625 15 H 3.466632 3.251477 2.414047 1.074165 2.122348 16 H 4.106012 3.407898 2.572506 1.073936 2.127667 6 7 8 9 10 6 C 0.000000 7 H 2.572428 0.000000 8 H 3.339604 2.430899 0.000000 9 H 2.108043 3.732940 3.138899 0.000000 10 H 1.074178 2.978761 4.022429 3.047660 0.000000 11 H 1.073938 2.556175 3.729910 2.427074 1.808461 12 H 2.416794 1.808565 3.048381 4.021299 2.193435 13 H 4.108388 4.250103 2.427910 3.733435 4.444407 14 H 3.464520 3.757284 3.047757 4.022160 3.367889 15 H 2.710050 4.442963 4.018217 3.049723 2.561967 16 H 3.376263 4.956467 3.724704 2.425013 3.760127 11 12 13 14 15 11 H 0.000000 12 H 2.980268 0.000000 13 H 4.959387 3.756695 0.000000 14 H 4.441506 2.551258 1.809094 0.000000 15 H 3.763665 3.365592 2.973628 2.187758 0.000000 16 H 4.247266 4.439004 2.554491 2.979599 1.808462 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 1.068122 1.208231 -0.178346 2 6 0 1.388442 0.003642 0.416147 3 6 0 1.073510 -1.203065 -0.178753 4 6 0 -1.067291 -1.208739 -0.178685 5 6 0 -1.388440 -0.003268 0.414425 6 6 0 -1.073320 1.203792 -0.178840 7 1 0 1.271200 2.128634 0.336213 8 1 0 1.566000 0.002841 1.477864 9 1 0 -1.572889 -0.004312 1.474872 10 1 0 -1.101550 1.276348 -1.250194 11 1 0 -1.284962 2.120843 0.338428 12 1 0 1.091884 1.278387 -1.249924 13 1 0 1.283786 -2.121450 0.336596 14 1 0 1.099408 -1.272860 -1.250451 15 1 0 -1.088313 -1.285585 -1.249891 16 1 0 -1.270697 -2.126398 0.340801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363010 3.7579877 2.3810545 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 228.8416294617 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000004 0.000137 0.003744 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724547. 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) = -231.602789060 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465457 -0.000122463 0.000345318 2 6 -0.000398050 0.000386871 -0.000729734 3 6 -0.000193821 -0.000496420 0.000162802 4 6 -0.000788219 0.000190955 -0.000083289 5 6 0.001322667 0.000248478 0.000219838 6 6 -0.000012003 0.000288896 0.000366692 7 1 -0.000181856 0.000103099 0.000033835 8 1 0.000157209 -0.000124610 0.000009183 9 1 -0.000306631 -0.000127044 -0.000303910 10 1 -0.000157450 -0.000145470 -0.000234085 11 1 -0.000154391 -0.000072772 -0.000090638 12 1 -0.000061583 -0.000156365 -0.000138256 13 1 0.000044913 0.000022768 0.000119694 14 1 -0.000098888 0.000159002 -0.000042787 15 1 0.000249369 -0.000203578 0.000345606 16 1 0.000113279 0.000048653 0.000019731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322667 RMS 0.000323067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366317 RMS 0.000130675 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19492 0.00366 0.01036 0.01616 0.01833 Eigenvalues --- 0.02068 0.02686 0.03225 0.03816 0.04377 Eigenvalues --- 0.04628 0.05416 0.05679 0.05787 0.06265 Eigenvalues --- 0.06295 0.06544 0.07046 0.07366 0.07662 Eigenvalues --- 0.08218 0.09300 0.10292 0.12288 0.13751 Eigenvalues --- 0.16737 0.18550 0.24680 0.30415 0.36215 Eigenvalues --- 0.38015 0.38198 0.38243 0.38553 0.38733 Eigenvalues --- 0.38802 0.38938 0.38965 0.39500 0.42139 Eigenvalues --- 0.46786 0.485401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59628 -0.53566 -0.23205 -0.22744 0.20983 R13 D17 D20 D4 D42 1 0.20383 0.11546 0.10921 0.10669 -0.10217 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.20983 0.00022 -0.19492 2 R2 -0.57936 -0.53566 -0.00009 0.00366 3 R3 0.00416 -0.00256 0.00014 0.01036 4 R4 0.00346 -0.00260 -0.00017 0.01616 5 R5 -0.06456 -0.23205 0.00000 0.01833 6 R6 0.00000 0.00649 -0.00007 0.02068 7 R7 0.57938 0.59628 -0.00010 0.02686 8 R8 -0.00416 0.00066 -0.00019 0.03225 9 R9 -0.00346 0.00327 -0.00010 0.03816 10 R10 -0.06470 -0.22744 0.00018 0.04377 11 R11 -0.00346 0.00376 0.00032 0.04628 12 R12 -0.00416 0.00100 0.00018 0.05416 13 R13 0.06468 0.20383 0.00007 0.05679 14 R14 0.00000 0.00478 -0.00015 0.05787 15 R15 0.00346 -0.00283 -0.00024 0.06265 16 R16 0.00416 -0.00248 0.00017 0.06295 17 A1 0.10812 0.09447 0.00011 0.06544 18 A2 -0.04585 -0.03795 -0.00003 0.07046 19 A3 -0.02009 -0.03350 -0.00023 0.07366 20 A4 0.04574 0.00881 0.00007 0.07662 21 A5 0.00914 0.02827 -0.00046 0.08218 22 A6 -0.01805 0.00436 0.00006 0.09300 23 A7 0.00001 -0.00529 -0.00016 0.10292 24 A8 -0.01001 0.00017 0.00018 0.12288 25 A9 0.01000 0.00303 0.00056 0.13751 26 A10 -0.10813 -0.08966 0.00019 0.16737 27 A11 0.04613 0.03497 0.00021 0.18550 28 A12 0.02035 0.04976 0.00037 0.24680 29 A13 -0.04592 -0.01790 -0.00024 0.30415 30 A14 -0.00921 -0.04087 0.00003 0.36215 31 A15 0.01832 -0.00856 0.00002 0.38015 32 A16 -0.10820 -0.08747 -0.00011 0.38198 33 A17 -0.00866 -0.03753 0.00004 0.38243 34 A18 -0.04608 -0.00244 0.00002 0.38553 35 A19 0.01988 0.04033 -0.00004 0.38733 36 A20 0.04581 0.03287 -0.00001 0.38802 37 A21 0.01789 -0.00860 0.00009 0.38938 38 A22 0.00000 -0.00578 -0.00004 0.38965 39 A23 0.01001 0.00412 -0.00024 0.39500 40 A24 -0.01000 -0.00225 -0.00002 0.42139 41 A25 0.10826 0.09489 -0.00016 0.46786 42 A26 0.00902 0.03571 -0.00013 0.48540 43 A27 0.04610 -0.00304 0.000001000.00000 44 A28 -0.02053 -0.03651 0.000001000.00000 45 A29 -0.04643 -0.03529 0.000001000.00000 46 A30 -0.01851 0.00576 0.000001000.00000 47 D1 0.05475 0.04130 0.000001000.00000 48 D2 0.05273 0.04699 0.000001000.00000 49 D3 0.16642 0.10100 0.000001000.00000 50 D4 0.16440 0.10669 0.000001000.00000 51 D5 -0.01368 -0.03736 0.000001000.00000 52 D6 -0.01570 -0.03167 0.000001000.00000 53 D7 0.00007 0.00632 0.000001000.00000 54 D8 0.00075 0.01818 0.000001000.00000 55 D9 0.01192 0.00432 0.000001000.00000 56 D10 -0.01179 0.00676 0.000001000.00000 57 D11 -0.01112 0.01861 0.000001000.00000 58 D12 0.00006 0.00475 0.000001000.00000 59 D13 -0.00070 -0.00514 0.000001000.00000 60 D14 -0.00002 0.00672 0.000001000.00000 61 D15 0.01115 -0.00714 0.000001000.00000 62 D16 0.05478 0.04661 0.000001000.00000 63 D17 0.16625 0.11546 0.000001000.00000 64 D18 -0.01362 -0.03876 0.000001000.00000 65 D19 0.05277 0.04036 0.000001000.00000 66 D20 0.16424 0.10921 0.000001000.00000 67 D21 -0.01563 -0.04502 0.000001000.00000 68 D22 0.00004 0.00649 0.000001000.00000 69 D23 0.00082 0.02364 0.000001000.00000 70 D24 0.01193 0.00608 0.000001000.00000 71 D25 -0.01188 0.00151 0.000001000.00000 72 D26 -0.01109 0.01866 0.000001000.00000 73 D27 0.00001 0.00110 0.000001000.00000 74 D28 -0.00074 -0.01884 0.000001000.00000 75 D29 0.00004 -0.00169 0.000001000.00000 76 D30 0.01115 -0.01926 0.000001000.00000 77 D31 -0.05479 -0.05281 0.000001000.00000 78 D32 -0.05281 -0.04028 0.000001000.00000 79 D33 0.01396 0.03116 0.000001000.00000 80 D34 0.01594 0.04370 0.000001000.00000 81 D35 -0.16623 -0.10158 0.000001000.00000 82 D36 -0.16425 -0.08904 0.000001000.00000 83 D37 -0.05468 -0.04475 0.000001000.00000 84 D38 0.01369 0.04209 0.000001000.00000 85 D39 -0.16611 -0.09089 0.000001000.00000 86 D40 -0.05270 -0.05603 0.000001000.00000 87 D41 0.01567 0.03081 0.000001000.00000 88 D42 -0.16413 -0.10217 0.000001000.00000 RFO step: Lambda0=2.424336670D-07 Lambda=-2.15507901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00368960 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60964 0.00021 0.00000 0.00088 0.00088 2.61052 R2 4.04675 0.00010 0.00000 0.00064 0.00064 4.04739 R3 2.02928 0.00000 0.00000 0.00007 0.00007 2.02935 R4 2.02982 0.00008 0.00000 0.00015 0.00015 2.02997 R5 2.61113 -0.00031 0.00000 -0.00065 -0.00065 2.61047 R6 2.03422 -0.00013 0.00000 0.00002 0.00002 2.03424 R7 4.04554 0.00030 0.00000 0.00055 0.00055 4.04609 R8 2.02935 0.00000 0.00000 0.00005 0.00005 2.02940 R9 2.03010 -0.00004 0.00000 -0.00016 -0.00016 2.02994 R10 2.61034 -0.00018 0.00000 0.00028 0.00028 2.61062 R11 2.02988 -0.00006 0.00000 0.00015 0.00015 2.03003 R12 2.02944 0.00002 0.00000 -0.00005 -0.00005 2.02939 R13 2.61046 -0.00004 0.00000 -0.00024 -0.00024 2.61022 R14 2.03404 -0.00008 0.00000 -0.00013 -0.00013 2.03391 R15 2.02990 0.00006 0.00000 0.00009 0.00009 2.03000 R16 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02943 A1 1.80313 0.00001 0.00000 -0.00034 -0.00034 1.80279 A2 2.09150 -0.00017 0.00000 -0.00263 -0.00263 2.08888 A3 2.07294 0.00007 0.00000 0.00116 0.00116 2.07410 A4 1.76298 0.00011 0.00000 0.00027 0.00027 1.76325 A5 1.59283 0.00004 0.00000 0.00204 0.00204 1.59486 A6 2.00189 0.00002 0.00000 0.00067 0.00067 2.00256 A7 2.12183 0.00012 0.00000 0.00110 0.00110 2.12293 A8 2.05274 -0.00021 0.00000 -0.00225 -0.00225 2.05049 A9 2.05058 0.00005 0.00000 0.00086 0.00086 2.05144 A10 1.80310 0.00007 0.00000 0.00019 0.00019 1.80329 A11 2.08934 0.00000 0.00000 -0.00109 -0.00109 2.08825 A12 2.07231 0.00005 0.00000 0.00202 0.00202 2.07432 A13 1.76555 -0.00008 0.00000 -0.00044 -0.00044 1.76511 A14 1.59477 -0.00001 0.00000 -0.00082 -0.00082 1.59395 A15 2.00254 -0.00004 0.00000 -0.00033 -0.00033 2.00221 A16 1.80307 -0.00001 0.00000 0.00047 0.00047 1.80354 A17 1.59053 0.00022 0.00000 0.00529 0.00530 1.59582 A18 1.76367 0.00007 0.00000 -0.00070 -0.00070 1.76297 A19 2.07839 -0.00025 0.00000 -0.00452 -0.00453 2.07386 A20 2.08744 0.00006 0.00000 0.00166 0.00166 2.08910 A21 2.00155 0.00006 0.00000 0.00027 0.00027 2.00181 A22 2.12364 0.00022 0.00000 -0.00016 -0.00017 2.12348 A23 2.05107 -0.00011 0.00000 -0.00084 -0.00085 2.05022 A24 2.05223 -0.00020 0.00000 -0.00147 -0.00148 2.05075 A25 1.80270 0.00006 0.00000 0.00086 0.00086 1.80356 A26 1.59717 -0.00022 0.00000 -0.00399 -0.00399 1.59318 A27 1.76725 -0.00012 0.00000 -0.00251 -0.00251 1.76474 A28 2.07301 0.00014 0.00000 0.00207 0.00207 2.07508 A29 2.08787 0.00000 0.00000 0.00078 0.00078 2.08865 A30 2.00152 0.00000 0.00000 -0.00006 -0.00007 2.00145 D1 1.13448 -0.00014 0.00000 0.00135 0.00135 1.13583 D2 -1.63864 0.00000 0.00000 0.00209 0.00209 -1.63655 D3 3.07563 -0.00007 0.00000 0.00021 0.00021 3.07584 D4 0.30252 0.00007 0.00000 0.00094 0.00094 0.30346 D5 -0.59270 -0.00022 0.00000 -0.00124 -0.00124 -0.59394 D6 2.91738 -0.00008 0.00000 -0.00051 -0.00051 2.91687 D7 -0.00110 -0.00002 0.00000 -0.00408 -0.00407 -0.00517 D8 -2.09666 -0.00011 0.00000 -0.00523 -0.00522 -2.10188 D9 2.17000 -0.00005 0.00000 -0.00393 -0.00393 2.16607 D10 -2.17458 0.00011 0.00000 -0.00116 -0.00116 -2.17574 D11 2.01305 0.00002 0.00000 -0.00231 -0.00231 2.01074 D12 -0.00348 0.00008 0.00000 -0.00101 -0.00101 -0.00449 D13 2.09321 0.00007 0.00000 -0.00234 -0.00234 2.09087 D14 -0.00235 -0.00002 0.00000 -0.00349 -0.00349 -0.00583 D15 -2.01887 0.00004 0.00000 -0.00219 -0.00219 -2.02106 D16 -1.13477 0.00013 0.00000 0.00327 0.00327 -1.13149 D17 -3.07809 0.00018 0.00000 0.00421 0.00421 -3.07388 D18 0.59449 0.00017 0.00000 0.00307 0.00307 0.59756 D19 1.63878 -0.00007 0.00000 0.00192 0.00191 1.64070 D20 -0.30454 -0.00002 0.00000 0.00285 0.00285 -0.30169 D21 -2.91515 -0.00003 0.00000 0.00172 0.00171 -2.91344 D22 0.00136 0.00009 0.00000 -0.00527 -0.00527 -0.00391 D23 2.10067 -0.00012 0.00000 -0.00838 -0.00838 2.09229 D24 -2.16792 0.00000 0.00000 -0.00699 -0.00699 -2.17491 D25 2.17353 0.00007 0.00000 -0.00658 -0.00658 2.16695 D26 -2.01034 -0.00013 0.00000 -0.00969 -0.00969 -2.02004 D27 0.00426 -0.00001 0.00000 -0.00830 -0.00830 -0.00404 D28 -2.09285 0.00002 0.00000 -0.00716 -0.00716 -2.10001 D29 0.00647 -0.00018 0.00000 -0.01028 -0.01028 -0.00381 D30 2.02107 -0.00006 0.00000 -0.00889 -0.00889 2.01218 D31 1.13271 -0.00019 0.00000 0.00156 0.00155 1.13426 D32 -1.64623 0.00012 0.00000 0.00952 0.00952 -1.63671 D33 -0.59348 -0.00037 0.00000 -0.00354 -0.00354 -0.59702 D34 2.91077 -0.00005 0.00000 0.00443 0.00443 2.91520 D35 3.07276 -0.00008 0.00000 0.00180 0.00179 3.07455 D36 0.29382 0.00023 0.00000 0.00976 0.00976 0.30358 D37 -1.13282 0.00017 0.00000 0.00314 0.00314 -1.12968 D38 0.59928 -0.00001 0.00000 -0.00040 -0.00041 0.59887 D39 -3.07726 0.00027 0.00000 0.00529 0.00529 -3.07198 D40 1.64589 -0.00013 0.00000 -0.00471 -0.00471 1.64118 D41 -2.90520 -0.00031 0.00000 -0.00825 -0.00825 -2.91345 D42 -0.29856 -0.00002 0.00000 -0.00256 -0.00256 -0.30112 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.011746 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-1.066929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630150 -2.713849 -0.064210 2 6 0 -1.384693 -1.558393 -0.126866 3 6 0 -0.853540 -0.370422 -0.590412 4 6 0 0.649755 0.097300 0.860672 5 6 0 0.562243 -0.948845 1.758678 6 6 0 0.867579 -2.245482 1.393421 7 1 0 -1.055947 -3.604831 0.357785 8 1 0 -2.260120 -1.502277 0.497048 9 1 0 -0.064523 -0.810399 2.622632 10 1 0 1.650893 -2.412270 0.677483 11 1 0 0.727087 -3.043436 2.098299 12 1 0 0.117969 -2.885507 -0.815734 13 1 0 -1.449300 0.522781 -0.567091 14 1 0 -0.121254 -0.401542 -1.375705 15 1 0 1.418940 0.073491 0.111148 16 1 0 0.345844 1.082689 1.160544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412144 1.381403 0.000000 4 C 3.224301 2.802772 2.141099 0.000000 5 C 2.803561 2.778018 2.803076 1.381482 0.000000 6 C 2.141786 2.802873 3.227025 2.412445 1.381271 7 H 1.073887 2.128584 3.376603 4.107078 3.411056 8 H 2.107065 1.076471 2.107637 3.340395 3.140657 9 H 3.340984 3.140395 3.337631 2.106801 1.076299 10 H 2.417481 3.254362 3.471150 2.708094 2.120319 11 H 2.574328 3.408274 4.107622 3.376673 2.128339 12 H 1.074214 2.119850 2.705596 3.462697 3.252020 13 H 3.376340 2.128205 1.073912 2.574020 3.408987 14 H 2.706613 2.119949 1.074195 2.417577 3.254391 15 H 3.463926 3.252700 2.419382 1.074244 2.119777 16 H 4.106858 3.409912 2.572139 1.073907 2.128785 6 7 8 9 10 6 C 0.000000 7 H 2.573000 0.000000 8 H 3.337415 2.426965 0.000000 9 H 2.106949 3.731126 3.133280 0.000000 10 H 1.074228 2.975129 4.019536 3.048319 0.000000 11 H 1.073929 2.554166 3.723249 2.426525 1.808455 12 H 2.419073 1.809048 3.048283 4.020166 2.191690 13 H 4.107897 4.248212 2.427073 3.724152 4.446874 14 H 3.470729 3.760280 3.048536 4.019587 3.376257 15 H 2.706631 4.440265 4.020877 3.047864 2.559988 16 H 3.376857 4.958053 3.730057 2.426909 3.761813 11 12 13 14 15 11 H 0.000000 12 H 2.981201 0.000000 13 H 4.955691 3.759599 0.000000 14 H 4.446121 2.557514 1.808850 0.000000 15 H 3.760673 3.362634 2.981388 2.192849 0.000000 16 H 4.248487 4.438939 2.553578 2.975513 1.808659 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 1.066464 1.209155 -0.180849 2 6 0 1.388734 0.005282 0.415114 3 6 0 1.075177 -1.202970 -0.176564 4 6 0 -1.065908 -1.209338 -0.180669 5 6 0 -1.389264 -0.005304 0.414508 6 6 0 -1.075309 1.203085 -0.176370 7 1 0 1.270336 2.129038 0.334403 8 1 0 1.566236 0.008324 1.476846 9 1 0 -1.567001 -0.008139 1.476026 10 1 0 -1.101812 1.279487 -1.247550 11 1 0 -1.283795 2.119242 0.343740 12 1 0 1.089873 1.279445 -1.252505 13 1 0 1.284273 -2.119142 0.343237 14 1 0 1.102320 -1.278034 -1.247790 15 1 0 -1.090523 -1.280472 -1.252272 16 1 0 -1.269271 -2.129211 0.334844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354012 3.7572012 2.3803242 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 228.8239965793 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000137 -0.000441 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799625 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217554 0.000252692 0.000218563 2 6 -0.000035016 -0.000453253 -0.000480728 3 6 0.000113514 0.000075045 0.000319233 4 6 -0.000189521 -0.000040437 -0.000053950 5 6 0.000388497 0.000119064 0.000040415 6 6 -0.000057723 -0.000047259 -0.000031491 7 1 0.000013131 -0.000006472 0.000014941 8 1 0.000129808 0.000064245 -0.000039161 9 1 -0.000061314 -0.000044317 -0.000005404 10 1 0.000031698 0.000066490 0.000035834 11 1 -0.000038463 0.000026674 0.000015454 12 1 -0.000052221 -0.000071258 -0.000027424 13 1 0.000039085 0.000031192 0.000014882 14 1 -0.000059828 0.000012152 -0.000068638 15 1 -0.000003370 0.000036933 -0.000016225 16 1 -0.000000721 -0.000021491 0.000063700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480728 RMS 0.000143949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255788 RMS 0.000059080 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19513 0.00359 0.00910 0.01661 0.01853 Eigenvalues --- 0.02311 0.02757 0.03367 0.03778 0.04576 Eigenvalues --- 0.04616 0.05410 0.05671 0.05780 0.06283 Eigenvalues --- 0.06325 0.06546 0.07032 0.07347 0.07693 Eigenvalues --- 0.08242 0.09280 0.10305 0.12283 0.13406 Eigenvalues --- 0.16653 0.18352 0.24278 0.30434 0.36217 Eigenvalues --- 0.38015 0.38201 0.38243 0.38554 0.38734 Eigenvalues --- 0.38802 0.38938 0.38966 0.39461 0.42135 Eigenvalues --- 0.46814 0.484311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58642 -0.54544 -0.23081 -0.22735 0.21036 R13 D17 D4 D35 D20 1 0.20393 0.11421 0.11081 -0.10262 0.10186 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.21036 -0.00014 -0.19513 2 R2 -0.57949 -0.54544 0.00001 0.00359 3 R3 0.00416 -0.00258 0.00003 0.00910 4 R4 0.00346 -0.00245 -0.00006 0.01661 5 R5 -0.06463 -0.23081 -0.00001 0.01853 6 R6 0.00000 0.00669 -0.00008 0.02311 7 R7 0.57933 0.58642 0.00003 0.02757 8 R8 -0.00416 0.00073 0.00000 0.03367 9 R9 -0.00346 0.00358 0.00006 0.03778 10 R10 -0.06463 -0.22735 -0.00006 0.04576 11 R11 -0.00346 0.00354 0.00008 0.04616 12 R12 -0.00416 0.00113 0.00000 0.05410 13 R13 0.06465 0.20393 -0.00003 0.05671 14 R14 0.00000 0.00469 0.00000 0.05780 15 R15 0.00346 -0.00278 -0.00001 0.06283 16 R16 0.00416 -0.00230 -0.00001 0.06325 17 A1 0.10826 0.09722 0.00001 0.06546 18 A2 -0.04594 -0.03508 -0.00007 0.07032 19 A3 -0.02019 -0.03629 -0.00002 0.07347 20 A4 0.04603 0.00730 0.00006 0.07693 21 A5 0.00890 0.02892 0.00002 0.08242 22 A6 -0.01818 0.00286 -0.00007 0.09280 23 A7 0.00025 -0.00821 0.00001 0.10305 24 A8 -0.01009 0.00122 0.00003 0.12283 25 A9 0.00983 0.00281 0.00015 0.13406 26 A10 -0.10808 -0.08643 0.00010 0.16653 27 A11 0.04599 0.03581 0.00021 0.18352 28 A12 0.02035 0.04629 0.00027 0.24278 29 A13 -0.04604 -0.01556 0.00008 0.30434 30 A14 -0.00908 -0.03900 0.00009 0.36217 31 A15 0.01823 -0.01007 0.00000 0.38015 32 A16 -0.10818 -0.08888 0.00002 0.38201 33 A17 -0.00896 -0.03778 0.00000 0.38243 34 A18 -0.04606 -0.00419 -0.00001 0.38554 35 A19 0.02030 0.04406 0.00001 0.38734 36 A20 0.04605 0.03121 0.00000 0.38802 37 A21 0.01824 -0.00813 0.00000 0.38938 38 A22 -0.00026 -0.00689 0.00003 0.38966 39 A23 0.01005 0.00582 -0.00007 0.39461 40 A24 -0.00981 0.00043 0.00013 0.42135 41 A25 0.10821 0.09392 0.00008 0.46814 42 A26 0.00887 0.04076 -0.00022 0.48431 43 A27 0.04600 0.00003 0.000001000.00000 44 A28 -0.02025 -0.03749 0.000001000.00000 45 A29 -0.04600 -0.03643 0.000001000.00000 46 A30 -0.01816 0.00510 0.000001000.00000 47 D1 0.05457 0.03803 0.000001000.00000 48 D2 0.05264 0.05005 0.000001000.00000 49 D3 0.16616 0.09879 0.000001000.00000 50 D4 0.16423 0.11081 0.000001000.00000 51 D5 -0.01385 -0.04233 0.000001000.00000 52 D6 -0.01579 -0.03031 0.000001000.00000 53 D7 -0.00019 0.00484 0.000001000.00000 54 D8 0.00064 0.01681 0.000001000.00000 55 D9 0.01180 0.00227 0.000001000.00000 56 D10 -0.01193 0.00178 0.000001000.00000 57 D11 -0.01109 0.01375 0.000001000.00000 58 D12 0.00007 -0.00079 0.000001000.00000 59 D13 -0.00082 -0.00860 0.000001000.00000 60 D14 0.00001 0.00336 0.000001000.00000 61 D15 0.01118 -0.01117 0.000001000.00000 62 D16 0.05489 0.05111 0.000001000.00000 63 D17 0.16632 0.11421 0.000001000.00000 64 D18 -0.01361 -0.03152 0.000001000.00000 65 D19 0.05281 0.03876 0.000001000.00000 66 D20 0.16424 0.10186 0.000001000.00000 67 D21 -0.01569 -0.04387 0.000001000.00000 68 D22 0.00025 0.00455 0.000001000.00000 69 D23 0.00081 0.02474 0.000001000.00000 70 D24 0.01192 0.00729 0.000001000.00000 71 D25 -0.01171 0.00288 0.000001000.00000 72 D26 -0.01116 0.02307 0.000001000.00000 73 D27 -0.00004 0.00562 0.000001000.00000 74 D28 -0.00059 -0.01825 0.000001000.00000 75 D29 -0.00003 0.00194 0.000001000.00000 76 D30 0.01108 -0.01551 0.000001000.00000 77 D31 -0.05473 -0.04971 0.000001000.00000 78 D32 -0.05268 -0.04798 0.000001000.00000 79 D33 0.01369 0.03362 0.000001000.00000 80 D34 0.01574 0.03535 0.000001000.00000 81 D35 -0.16630 -0.10262 0.000001000.00000 82 D36 -0.16426 -0.10089 0.000001000.00000 83 D37 -0.05461 -0.04642 0.000001000.00000 84 D38 0.01385 0.04574 0.000001000.00000 85 D39 -0.16616 -0.09520 0.000001000.00000 86 D40 -0.05264 -0.04707 0.000001000.00000 87 D41 0.01581 0.04510 0.000001000.00000 88 D42 -0.16419 -0.09584 0.000001000.00000 RFO step: Lambda0=1.007566398D-07 Lambda=-2.14940801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075826 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00026 0.00000 -0.00021 -0.00021 2.61031 R2 4.04739 0.00013 0.00000 -0.00135 -0.00135 4.04604 R3 2.02935 0.00001 0.00000 0.00004 0.00004 2.02939 R4 2.02997 -0.00001 0.00000 0.00000 0.00000 2.02997 R5 2.61047 0.00007 0.00000 0.00015 0.00015 2.61063 R6 2.03424 -0.00012 0.00000 -0.00017 -0.00017 2.03407 R7 4.04609 -0.00002 0.00000 -0.00087 -0.00087 4.04522 R8 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 R9 2.02994 0.00001 0.00000 0.00004 0.00004 2.02998 R10 2.61062 -0.00006 0.00000 -0.00012 -0.00012 2.61050 R11 2.03003 0.00001 0.00000 0.00004 0.00004 2.03006 R12 2.02939 0.00000 0.00000 0.00001 0.00001 2.02940 R13 2.61022 -0.00003 0.00000 0.00033 0.00033 2.61055 R14 2.03391 0.00003 0.00000 0.00017 0.00017 2.03408 R15 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 A1 1.80279 -0.00001 0.00000 0.00047 0.00047 1.80325 A2 2.08888 0.00002 0.00000 -0.00032 -0.00032 2.08856 A3 2.07410 -0.00001 0.00000 0.00032 0.00032 2.07442 A4 1.76325 0.00003 0.00000 0.00022 0.00022 1.76347 A5 1.59486 -0.00001 0.00000 -0.00011 -0.00011 1.59475 A6 2.00256 -0.00002 0.00000 -0.00030 -0.00030 2.00226 A7 2.12293 0.00013 0.00000 0.00018 0.00018 2.12311 A8 2.05049 -0.00002 0.00000 0.00018 0.00018 2.05068 A9 2.05144 -0.00014 0.00000 -0.00073 -0.00073 2.05071 A10 1.80329 0.00005 0.00000 0.00030 0.00030 1.80359 A11 2.08825 0.00001 0.00000 -0.00019 -0.00019 2.08806 A12 2.07432 -0.00001 0.00000 0.00001 0.00001 2.07433 A13 1.76511 -0.00004 0.00000 -0.00084 -0.00084 1.76427 A14 1.59395 0.00002 0.00000 0.00118 0.00118 1.59513 A15 2.00221 -0.00002 0.00000 -0.00012 -0.00012 2.00209 A16 1.80354 0.00000 0.00000 0.00031 0.00031 1.80384 A17 1.59582 -0.00004 0.00000 -0.00055 -0.00055 1.59527 A18 1.76297 0.00007 0.00000 0.00050 0.00050 1.76347 A19 2.07386 0.00004 0.00000 0.00023 0.00023 2.07410 A20 2.08910 -0.00005 0.00000 -0.00026 -0.00026 2.08884 A21 2.00181 0.00001 0.00000 -0.00012 -0.00012 2.00170 A22 2.12348 0.00008 0.00000 0.00006 0.00006 2.12354 A23 2.05022 -0.00002 0.00000 -0.00008 -0.00008 2.05013 A24 2.05075 -0.00009 0.00000 -0.00063 -0.00063 2.05013 A25 1.80356 0.00003 0.00000 0.00032 0.00032 1.80388 A26 1.59318 0.00002 0.00000 0.00104 0.00104 1.59422 A27 1.76474 0.00000 0.00000 0.00034 0.00034 1.76508 A28 2.07508 -0.00002 0.00000 -0.00065 -0.00065 2.07442 A29 2.08865 -0.00004 0.00000 -0.00041 -0.00041 2.08824 A30 2.00145 0.00003 0.00000 0.00023 0.00023 2.00168 D1 1.13583 -0.00014 0.00000 -0.00137 -0.00137 1.13446 D2 -1.63655 -0.00001 0.00000 -0.00010 -0.00010 -1.63665 D3 3.07584 -0.00010 0.00000 -0.00091 -0.00091 3.07492 D4 0.30346 0.00004 0.00000 0.00035 0.00035 0.30381 D5 -0.59394 -0.00013 0.00000 -0.00162 -0.00162 -0.59556 D6 2.91687 0.00000 0.00000 -0.00036 -0.00036 2.91651 D7 -0.00517 0.00004 0.00000 0.00107 0.00107 -0.00410 D8 -2.10188 0.00004 0.00000 0.00140 0.00140 -2.10048 D9 2.16607 0.00001 0.00000 0.00089 0.00089 2.16696 D10 -2.17574 0.00001 0.00000 0.00114 0.00114 -2.17460 D11 2.01074 0.00001 0.00000 0.00147 0.00147 2.01221 D12 -0.00449 -0.00002 0.00000 0.00096 0.00096 -0.00353 D13 2.09087 0.00003 0.00000 0.00145 0.00145 2.09232 D14 -0.00583 0.00004 0.00000 0.00178 0.00178 -0.00405 D15 -2.02106 0.00000 0.00000 0.00127 0.00127 -2.01980 D16 -1.13149 0.00007 0.00000 0.00039 0.00039 -1.13110 D17 -3.07388 0.00008 0.00000 0.00132 0.00132 -3.07256 D18 0.59756 0.00012 0.00000 0.00197 0.00197 0.59954 D19 1.64070 -0.00004 0.00000 -0.00069 -0.00069 1.64001 D20 -0.30169 -0.00003 0.00000 0.00024 0.00024 -0.30145 D21 -2.91344 0.00001 0.00000 0.00090 0.00090 -2.91254 D22 -0.00391 -0.00001 0.00000 0.00089 0.00089 -0.00302 D23 2.09229 0.00001 0.00000 0.00102 0.00102 2.09331 D24 -2.17491 0.00002 0.00000 0.00084 0.00084 -2.17406 D25 2.16695 0.00000 0.00000 0.00044 0.00044 2.16739 D26 -2.02004 0.00002 0.00000 0.00058 0.00058 -2.01946 D27 -0.00404 0.00003 0.00000 0.00040 0.00040 -0.00365 D28 -2.10001 -0.00002 0.00000 0.00049 0.00049 -2.09952 D29 -0.00381 0.00000 0.00000 0.00062 0.00062 -0.00319 D30 2.01218 0.00001 0.00000 0.00044 0.00044 2.01262 D31 1.13426 -0.00011 0.00000 -0.00125 -0.00125 1.13301 D32 -1.63671 -0.00002 0.00000 0.00084 0.00084 -1.63587 D33 -0.59702 -0.00007 0.00000 -0.00086 -0.00086 -0.59788 D34 2.91520 0.00003 0.00000 0.00123 0.00123 2.91643 D35 3.07455 -0.00005 0.00000 -0.00053 -0.00053 3.07402 D36 0.30358 0.00004 0.00000 0.00156 0.00156 0.30515 D37 -1.12968 0.00006 0.00000 0.00018 0.00018 -1.12950 D38 0.59887 0.00009 0.00000 0.00139 0.00139 0.60027 D39 -3.07198 0.00005 0.00000 -0.00027 -0.00027 -3.07225 D40 1.64118 -0.00002 0.00000 -0.00180 -0.00180 1.63938 D41 -2.91345 0.00001 0.00000 -0.00059 -0.00059 -2.91405 D42 -0.30112 -0.00003 0.00000 -0.00226 -0.00226 -0.30337 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.024406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630308 -2.713959 -0.063646 2 6 0 -1.384528 -1.558481 -0.127291 3 6 0 -0.852893 -0.370508 -0.590521 4 6 0 0.649366 0.097447 0.860883 5 6 0 0.562577 -0.948914 1.758607 6 6 0 0.867615 -2.245636 1.392751 7 1 0 -1.056701 -3.604407 0.358931 8 1 0 -2.259881 -1.501434 0.496489 9 1 0 -0.065111 -0.811359 2.622146 10 1 0 1.651334 -2.411657 0.677058 11 1 0 0.727759 -3.043427 2.097936 12 1 0 0.117597 -2.886914 -0.815086 13 1 0 -1.448420 0.522856 -0.566698 14 1 0 -0.121183 -0.401619 -1.376382 15 1 0 1.418373 0.074457 0.111122 16 1 0 0.345188 1.082563 1.161393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381314 0.000000 3 C 2.412240 1.381484 0.000000 4 C 3.224333 2.802733 2.140640 0.000000 5 C 2.803384 2.778381 2.802948 1.381417 0.000000 6 C 2.141072 2.802652 3.226395 2.412583 1.381444 7 H 1.073909 2.128308 3.376551 4.106866 3.410689 8 H 2.107006 1.076381 2.107178 3.339599 3.140778 9 H 3.339582 3.139817 3.337092 2.106764 1.076389 10 H 2.417833 3.254434 3.470476 2.708013 2.120084 11 H 2.573971 3.408585 4.107403 3.376616 2.128242 12 H 1.074215 2.119947 2.706396 3.463822 3.252345 13 H 3.376291 2.128174 1.073927 2.572871 3.408410 14 H 2.707286 2.120047 1.074218 2.418298 3.255029 15 H 3.464520 3.252626 2.418460 1.074262 2.119877 16 H 4.106810 3.409946 2.572162 1.073910 2.128572 6 7 8 9 10 6 C 0.000000 7 H 2.572554 0.000000 8 H 3.337416 2.426738 0.000000 9 H 2.106784 3.729143 3.132353 0.000000 10 H 1.074241 2.976123 4.019789 3.048032 0.000000 11 H 1.073925 2.554043 3.724025 2.426018 1.808595 12 H 2.418328 1.808891 3.048308 4.019437 2.191966 13 H 4.107068 4.247885 2.426229 3.723225 4.445983 14 H 3.470766 3.760898 3.048158 4.019858 3.376193 15 H 2.707164 4.440882 4.020135 3.048054 2.560335 16 H 3.376887 4.957512 3.729011 2.426744 3.761671 11 12 13 14 15 11 H 0.000000 12 H 2.980351 0.000000 13 H 4.955240 3.760403 0.000000 14 H 4.446429 2.559053 1.808812 0.000000 15 H 3.761060 3.364460 2.979765 2.193068 0.000000 16 H 4.248207 4.440159 2.552763 2.976676 1.808610 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 1.067207 1.208463 -0.180275 2 6 0 1.388930 0.004129 0.414790 3 6 0 1.073837 -1.203766 -0.176989 4 6 0 -1.066795 -1.208634 -0.180129 5 6 0 -1.389439 -0.004112 0.414298 6 6 0 -1.073857 1.203937 -0.176815 7 1 0 1.271735 2.127741 0.335840 8 1 0 1.566267 0.006116 1.476461 9 1 0 -1.566062 -0.006090 1.476095 10 1 0 -1.100908 1.279686 -1.248041 11 1 0 -1.282287 2.120236 0.343057 12 1 0 1.091055 1.279975 -1.251842 13 1 0 1.281641 -2.120127 0.343030 14 1 0 1.101712 -1.279054 -1.248203 15 1 0 -1.091353 -1.280629 -1.251694 16 1 0 -1.271101 -2.127950 0.336011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353158 3.7580184 2.3804699 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 228.8309192019 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000002 0.000413 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801028 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112697 0.000056639 0.000217509 2 6 -0.000013082 -0.000136313 -0.000431637 3 6 0.000002876 0.000031718 0.000252379 4 6 -0.000091864 -0.000008546 -0.000096799 5 6 0.000158148 -0.000054175 0.000033188 6 6 0.000018086 0.000111427 0.000024854 7 1 0.000019877 -0.000009095 0.000009916 8 1 0.000070007 0.000003121 0.000016576 9 1 0.000034491 0.000006637 -0.000006881 10 1 0.000006438 0.000000854 0.000014287 11 1 -0.000048705 -0.000011053 -0.000019258 12 1 -0.000055078 -0.000039416 -0.000045220 13 1 0.000016465 0.000011423 -0.000027665 14 1 0.000000108 0.000023633 -0.000004445 15 1 0.000022115 0.000028594 0.000028281 16 1 -0.000027186 -0.000015448 0.000034914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431637 RMS 0.000093108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108256 RMS 0.000036432 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19468 0.00112 0.00942 0.01567 0.01830 Eigenvalues --- 0.02083 0.02885 0.03559 0.04044 0.04494 Eigenvalues --- 0.04747 0.05404 0.05663 0.05798 0.06302 Eigenvalues --- 0.06366 0.06562 0.06973 0.07328 0.07670 Eigenvalues --- 0.08283 0.09243 0.10324 0.12282 0.12826 Eigenvalues --- 0.16344 0.17918 0.23497 0.30424 0.36200 Eigenvalues --- 0.38016 0.38203 0.38243 0.38554 0.38735 Eigenvalues --- 0.38802 0.38937 0.38963 0.39381 0.42111 Eigenvalues --- 0.46842 0.482141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59157 -0.53939 -0.23140 -0.22783 0.21081 R13 D36 D4 D17 D3 1 0.20240 -0.11750 0.11058 0.10633 0.10374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.21081 -0.00009 -0.19468 2 R2 -0.57946 -0.53939 0.00007 0.00112 3 R3 0.00416 -0.00283 -0.00003 0.00942 4 R4 0.00346 -0.00249 -0.00008 0.01567 5 R5 -0.06461 -0.23140 -0.00003 0.01830 6 R6 0.00000 0.00702 -0.00003 0.02083 7 R7 0.57941 0.59157 -0.00001 0.02885 8 R8 -0.00416 0.00059 0.00000 0.03559 9 R9 -0.00346 0.00348 0.00001 0.04044 10 R10 -0.06463 -0.22783 -0.00005 0.04494 11 R11 -0.00346 0.00322 0.00004 0.04747 12 R12 -0.00416 0.00108 0.00001 0.05404 13 R13 0.06465 0.20240 -0.00001 0.05663 14 R14 0.00000 0.00401 0.00000 0.05798 15 R15 0.00346 -0.00300 0.00002 0.06302 16 R16 0.00416 -0.00230 -0.00002 0.06366 17 A1 0.10821 0.09495 -0.00001 0.06562 18 A2 -0.04598 -0.03202 -0.00003 0.06973 19 A3 -0.02024 -0.03927 -0.00002 0.07328 20 A4 0.04607 0.00538 -0.00004 0.07670 21 A5 0.00891 0.02986 0.00000 0.08283 22 A6 -0.01819 0.00429 -0.00003 0.09243 23 A7 0.00021 -0.00984 -0.00005 0.10324 24 A8 -0.01005 0.00128 -0.00001 0.12282 25 A9 0.00983 0.00587 0.00013 0.12826 26 A10 -0.10814 -0.08763 0.00014 0.16344 27 A11 0.04597 0.03759 0.00009 0.17918 28 A12 0.02045 0.04551 0.00016 0.23497 29 A13 -0.04608 -0.01003 0.00003 0.30424 30 A14 -0.00900 -0.04645 -0.00002 0.36200 31 A15 0.01827 -0.00960 0.00000 0.38016 32 A16 -0.10821 -0.09278 0.00000 0.38203 33 A17 -0.00891 -0.03689 0.00000 0.38243 34 A18 -0.04608 -0.00834 -0.00001 0.38554 35 A19 0.02030 0.04547 0.00000 0.38735 36 A20 0.04610 0.03254 0.00000 0.38802 37 A21 0.01824 -0.00706 0.00001 0.38937 38 A22 -0.00022 -0.00770 0.00001 0.38963 39 A23 0.01000 0.00784 -0.00007 0.39381 40 A24 -0.00980 0.00580 0.00002 0.42111 41 A25 0.10820 0.09064 -0.00001 0.46842 42 A26 0.00892 0.03806 -0.00008 0.48214 43 A27 0.04607 -0.00119 0.000001000.00000 44 A28 -0.02037 -0.03555 0.000001000.00000 45 A29 -0.04611 -0.03368 0.000001000.00000 46 A30 -0.01826 0.00374 0.000001000.00000 47 D1 0.05464 0.04554 0.000001000.00000 48 D2 0.05266 0.05237 0.000001000.00000 49 D3 0.16619 0.10374 0.000001000.00000 50 D4 0.16422 0.11058 0.000001000.00000 51 D5 -0.01380 -0.03364 0.000001000.00000 52 D6 -0.01578 -0.02681 0.000001000.00000 53 D7 -0.00015 -0.00140 0.000001000.00000 54 D8 0.00065 0.00971 0.000001000.00000 55 D9 0.01183 -0.00271 0.000001000.00000 56 D10 -0.01192 -0.00618 0.000001000.00000 57 D11 -0.01112 0.00493 0.000001000.00000 58 D12 0.00006 -0.00749 0.000001000.00000 59 D13 -0.00080 -0.01802 0.000001000.00000 60 D14 0.00001 -0.00691 0.000001000.00000 61 D15 0.01118 -0.01933 0.000001000.00000 62 D16 0.05477 0.05016 0.000001000.00000 63 D17 0.16625 0.10633 0.000001000.00000 64 D18 -0.01368 -0.04231 0.000001000.00000 65 D19 0.05273 0.04239 0.000001000.00000 66 D20 0.16421 0.09856 0.000001000.00000 67 D21 -0.01572 -0.05008 0.000001000.00000 68 D22 0.00016 -0.00299 0.000001000.00000 69 D23 0.00077 0.01831 0.000001000.00000 70 D24 0.01191 0.00165 0.000001000.00000 71 D25 -0.01175 -0.00077 0.000001000.00000 72 D26 -0.01114 0.02053 0.000001000.00000 73 D27 0.00000 0.00387 0.000001000.00000 74 D28 -0.00061 -0.02246 0.000001000.00000 75 D29 0.00000 -0.00116 0.000001000.00000 76 D30 0.01114 -0.01781 0.000001000.00000 77 D31 -0.05464 -0.03807 0.000001000.00000 78 D32 -0.05262 -0.05733 0.000001000.00000 79 D33 0.01376 0.04609 0.000001000.00000 80 D34 0.01577 0.02683 0.000001000.00000 81 D35 -0.16622 -0.09824 0.000001000.00000 82 D36 -0.16421 -0.11750 0.000001000.00000 83 D37 -0.05464 -0.05119 0.000001000.00000 84 D38 0.01376 0.03638 0.000001000.00000 85 D39 -0.16617 -0.09742 0.000001000.00000 86 D40 -0.05263 -0.03152 0.000001000.00000 87 D41 0.01577 0.05605 0.000001000.00000 88 D42 -0.16416 -0.07775 0.000001000.00000 RFO step: Lambda0=4.273820514D-08 Lambda=-5.71679815D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802083 RMS(Int)= 0.00002767 Iteration 2 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00008 0.00000 0.00093 0.00093 2.61124 R2 4.04604 0.00008 0.00000 -0.00507 -0.00507 4.04097 R3 2.02939 0.00000 0.00000 0.00009 0.00009 2.02949 R4 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R5 2.61063 0.00001 0.00000 -0.00047 -0.00047 2.61016 R6 2.03407 -0.00005 0.00000 0.00009 0.00009 2.03415 R7 4.04522 -0.00001 0.00000 -0.00192 -0.00192 4.04330 R8 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R9 2.02998 0.00000 0.00000 0.00011 0.00011 2.03009 R10 2.61050 0.00000 0.00000 0.00081 0.00081 2.61131 R11 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03003 R12 2.02940 0.00000 0.00000 0.00009 0.00009 2.02948 R13 2.61055 -0.00007 0.00000 -0.00040 -0.00040 2.61015 R14 2.03408 -0.00002 0.00000 -0.00019 -0.00019 2.03389 R15 2.03002 0.00000 0.00000 0.00009 0.00009 2.03011 R16 2.02942 0.00000 0.00000 -0.00003 -0.00003 2.02939 A1 1.80325 -0.00001 0.00000 0.00194 0.00191 1.80517 A2 2.08856 0.00003 0.00000 -0.00095 -0.00095 2.08761 A3 2.07442 -0.00003 0.00000 0.00007 0.00006 2.07449 A4 1.76347 0.00002 0.00000 0.00046 0.00047 1.76394 A5 1.59475 0.00001 0.00000 0.00148 0.00149 1.59624 A6 2.00226 -0.00001 0.00000 -0.00110 -0.00110 2.00115 A7 2.12311 0.00010 0.00000 0.00103 0.00101 2.12412 A8 2.05068 -0.00006 0.00000 -0.00137 -0.00137 2.04931 A9 2.05071 -0.00007 0.00000 -0.00076 -0.00075 2.04996 A10 1.80359 0.00003 0.00000 0.00011 0.00009 1.80368 A11 2.08806 0.00000 0.00000 -0.00004 -0.00004 2.08803 A12 2.07433 0.00001 0.00000 0.00073 0.00073 2.07506 A13 1.76427 0.00001 0.00000 0.00053 0.00054 1.76481 A14 1.59513 -0.00003 0.00000 -0.00091 -0.00090 1.59422 A15 2.00209 -0.00002 0.00000 -0.00058 -0.00058 2.00151 A16 1.80384 0.00000 0.00000 0.00126 0.00123 1.80508 A17 1.59527 0.00000 0.00000 -0.00015 -0.00015 1.59512 A18 1.76347 0.00003 0.00000 0.00121 0.00123 1.76470 A19 2.07410 0.00001 0.00000 0.00032 0.00032 2.07442 A20 2.08884 -0.00003 0.00000 -0.00140 -0.00140 2.08744 A21 2.00170 0.00001 0.00000 -0.00007 -0.00007 2.00163 A22 2.12354 0.00006 0.00000 -0.00056 -0.00057 2.12296 A23 2.05013 -0.00004 0.00000 -0.00133 -0.00133 2.04881 A24 2.05013 -0.00003 0.00000 0.00060 0.00060 2.05073 A25 1.80388 0.00002 0.00000 0.00066 0.00063 1.80451 A26 1.59422 -0.00001 0.00000 0.00278 0.00279 1.59701 A27 1.76508 -0.00003 0.00000 -0.00418 -0.00416 1.76091 A28 2.07442 0.00002 0.00000 -0.00155 -0.00155 2.07287 A29 2.08824 -0.00001 0.00000 0.00254 0.00254 2.09078 A30 2.00168 0.00001 0.00000 -0.00071 -0.00071 2.00097 D1 1.13446 -0.00011 0.00000 -0.00892 -0.00893 1.12553 D2 -1.63665 -0.00002 0.00000 -0.00540 -0.00540 -1.64205 D3 3.07492 -0.00007 0.00000 -0.00744 -0.00745 3.06748 D4 0.30381 0.00002 0.00000 -0.00391 -0.00392 0.29989 D5 -0.59556 -0.00011 0.00000 -0.01186 -0.01186 -0.60742 D6 2.91651 -0.00002 0.00000 -0.00834 -0.00833 2.90818 D7 -0.00410 0.00004 0.00000 0.01361 0.01362 0.00951 D8 -2.10048 0.00003 0.00000 0.01432 0.01432 -2.08616 D9 2.16696 0.00003 0.00000 0.01491 0.01492 2.18188 D10 -2.17460 0.00001 0.00000 0.01369 0.01370 -2.16090 D11 2.01221 -0.00001 0.00000 0.01440 0.01440 2.02661 D12 -0.00353 -0.00001 0.00000 0.01499 0.01500 0.01146 D13 2.09232 0.00002 0.00000 0.01443 0.01443 2.10676 D14 -0.00405 0.00000 0.00000 0.01514 0.01514 0.01108 D15 -2.01980 0.00000 0.00000 0.01573 0.01573 -2.00406 D16 -1.13110 0.00007 0.00000 -0.00239 -0.00238 -1.13348 D17 -3.07256 0.00004 0.00000 -0.00311 -0.00310 -3.07566 D18 0.59954 0.00006 0.00000 -0.00316 -0.00316 0.59638 D19 1.64001 -0.00001 0.00000 -0.00604 -0.00604 1.63397 D20 -0.30145 -0.00005 0.00000 -0.00676 -0.00676 -0.30821 D21 -2.91254 -0.00003 0.00000 -0.00681 -0.00682 -2.91936 D22 -0.00302 -0.00001 0.00000 0.01120 0.01120 0.00818 D23 2.09331 0.00000 0.00000 0.01170 0.01170 2.10501 D24 -2.17406 0.00001 0.00000 0.01174 0.01174 -2.16233 D25 2.16739 0.00001 0.00000 0.01143 0.01143 2.17882 D26 -2.01946 0.00002 0.00000 0.01192 0.01192 -2.00753 D27 -0.00365 0.00003 0.00000 0.01196 0.01196 0.00831 D28 -2.09952 -0.00002 0.00000 0.01069 0.01069 -2.08884 D29 -0.00319 -0.00001 0.00000 0.01118 0.01118 0.00800 D30 2.01262 0.00001 0.00000 0.01122 0.01122 2.02384 D31 1.13301 -0.00006 0.00000 -0.00702 -0.00703 1.12598 D32 -1.63587 -0.00002 0.00000 -0.00325 -0.00326 -1.63912 D33 -0.59788 -0.00006 0.00000 -0.00769 -0.00769 -0.60557 D34 2.91643 -0.00002 0.00000 -0.00392 -0.00392 2.91251 D35 3.07402 -0.00004 0.00000 -0.00530 -0.00531 3.06872 D36 0.30515 0.00000 0.00000 -0.00153 -0.00153 0.30361 D37 -1.12950 0.00003 0.00000 -0.00491 -0.00490 -1.13440 D38 0.60027 0.00004 0.00000 -0.00172 -0.00172 0.59854 D39 -3.07225 0.00006 0.00000 -0.00138 -0.00137 -3.07361 D40 1.63938 0.00000 0.00000 -0.00907 -0.00907 1.63031 D41 -2.91405 0.00000 0.00000 -0.00588 -0.00589 -2.91994 D42 -0.30337 0.00002 0.00000 -0.00554 -0.00554 -0.30891 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.024926 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-2.857103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633665 -2.715138 -0.058059 2 6 0 -1.384156 -1.557048 -0.128643 3 6 0 -0.848101 -0.371897 -0.593267 4 6 0 0.645532 0.099479 0.864419 5 6 0 0.563358 -0.950495 1.759013 6 6 0 0.870534 -2.244798 1.387233 7 1 0 -1.063229 -3.600467 0.372121 8 1 0 -2.259804 -1.495133 0.494337 9 1 0 -0.065543 -0.817391 2.622241 10 1 0 1.651976 -2.404321 0.667514 11 1 0 0.736543 -3.047346 2.088118 12 1 0 0.109235 -2.898315 -0.812058 13 1 0 -1.442690 0.522281 -0.577089 14 1 0 -0.111154 -0.406430 -1.374157 15 1 0 1.417035 0.084623 0.117048 16 1 0 0.334911 1.081403 1.168921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381807 0.000000 3 C 2.413133 1.381237 0.000000 4 C 3.226358 2.801766 2.139622 0.000000 5 C 2.801532 2.779202 2.803607 1.381846 0.000000 6 C 2.138389 2.802590 3.222397 2.412384 1.381230 7 H 1.073958 2.128219 3.376673 4.105097 3.404644 8 H 2.106629 1.076428 2.106526 3.334776 3.141064 9 H 3.332899 3.138980 3.339214 2.106233 1.076288 10 H 2.418103 3.251129 3.459870 2.705682 2.118978 11 H 2.567862 3.410629 4.105966 3.377607 2.129574 12 H 1.074229 2.120441 2.710562 3.476343 3.257397 13 H 3.377099 2.127943 1.073942 2.572426 3.413308 14 H 2.708370 2.120321 1.074278 2.416555 3.250804 15 H 3.474867 3.256090 2.417395 1.074244 2.120444 16 H 4.105770 3.405920 2.572335 1.073957 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.570550 0.000000 8 H 3.340401 2.424698 0.000000 9 H 2.106888 3.715363 3.130829 0.000000 10 H 1.074288 2.981670 4.019781 3.047815 0.000000 11 H 1.073908 2.547503 3.731970 2.429265 1.808208 12 H 2.417342 1.808306 3.047611 4.019353 2.193904 13 H 4.106859 4.247593 2.426024 3.731885 4.437453 14 H 3.459564 3.762686 3.048482 4.017731 3.356876 15 H 2.708917 4.449344 4.019593 3.047566 2.559893 16 H 3.376117 4.950716 3.718353 2.424442 3.759833 11 12 13 14 15 11 H 0.000000 12 H 2.970985 0.000000 13 H 4.959297 3.763530 0.000000 14 H 4.436257 2.563984 1.808538 0.000000 15 H 3.762634 3.386960 2.975130 2.190933 0.000000 16 H 4.248859 4.451221 2.553632 2.979911 1.808591 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 1.073738 1.203743 -0.174328 2 6 0 1.389498 -0.006283 0.413486 3 6 0 1.065091 -1.209361 -0.182482 4 6 0 -1.074508 -1.203419 -0.174250 5 6 0 -1.389675 0.006410 0.414377 6 6 0 -1.064630 1.208931 -0.182351 7 1 0 1.280138 2.118168 0.349707 8 1 0 1.566783 -0.010269 1.475207 9 1 0 -1.563982 0.009766 1.476452 10 1 0 -1.088599 1.277357 -1.254190 11 1 0 -1.267257 2.130784 0.329906 12 1 0 1.105276 1.283906 -1.245098 13 1 0 1.271572 -2.129378 0.331607 14 1 0 1.085935 -1.279989 -1.254233 15 1 0 -1.104978 -1.282468 -1.245147 16 1 0 -1.281975 -2.118006 0.349076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347491 3.7610114 2.3811020 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 228.8542541720 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000023 -0.000121 0.003157 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724547. 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) = -231.602797278 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057350 0.000100991 -0.000009256 2 6 0.000009035 -0.000205545 0.000021676 3 6 -0.000107485 -0.000027035 -0.000082449 4 6 0.000179073 -0.000164139 0.000379970 5 6 -0.000275472 0.000534685 -0.000255464 6 6 0.000078321 -0.000334396 -0.000275203 7 1 -0.000079866 -0.000001989 -0.000093161 8 1 0.000013856 0.000071522 -0.000048656 9 1 0.000072668 -0.000093215 0.000153978 10 1 0.000041224 -0.000053444 0.000009391 11 1 -0.000027506 0.000171978 0.000177256 12 1 0.000112121 0.000055082 0.000054995 13 1 0.000072670 0.000048620 0.000106922 14 1 -0.000126752 -0.000092248 -0.000077278 15 1 -0.000046913 -0.000017028 -0.000044272 16 1 0.000027676 0.000006161 -0.000018449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534685 RMS 0.000151398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304133 RMS 0.000071485 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19462 0.00269 0.00908 0.01664 0.01756 Eigenvalues --- 0.01972 0.02969 0.03683 0.03917 0.04605 Eigenvalues --- 0.04794 0.05403 0.05653 0.05818 0.06320 Eigenvalues --- 0.06383 0.06564 0.06988 0.07317 0.07661 Eigenvalues --- 0.08289 0.09209 0.10246 0.12272 0.12601 Eigenvalues --- 0.16133 0.17793 0.23348 0.30433 0.36197 Eigenvalues --- 0.38016 0.38204 0.38243 0.38555 0.38735 Eigenvalues --- 0.38802 0.38935 0.38963 0.39359 0.42110 Eigenvalues --- 0.46873 0.481501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59191 -0.53936 -0.23218 -0.22699 0.21111 R13 D17 D4 D36 D20 1 0.20196 0.11153 0.10984 -0.10676 0.10101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 0.21111 0.00022 -0.19462 2 R2 -0.57945 -0.53936 -0.00011 0.00269 3 R3 0.00416 -0.00276 0.00002 0.00908 4 R4 0.00346 -0.00248 0.00011 0.01664 5 R5 -0.06459 -0.23218 -0.00003 0.01756 6 R6 0.00000 0.00709 -0.00002 0.01972 7 R7 0.57951 0.59191 0.00017 0.02969 8 R8 -0.00416 0.00056 0.00007 0.03683 9 R9 -0.00346 0.00347 0.00017 0.03917 10 R10 -0.06461 -0.22699 -0.00002 0.04605 11 R11 -0.00346 0.00332 0.00024 0.04794 12 R12 -0.00416 0.00105 0.00003 0.05403 13 R13 0.06452 0.20196 -0.00002 0.05653 14 R14 0.00000 0.00403 -0.00007 0.05818 15 R15 0.00346 -0.00288 -0.00005 0.06320 16 R16 0.00416 -0.00243 0.00013 0.06383 17 A1 0.10823 0.09460 0.00014 0.06564 18 A2 -0.04607 -0.03383 0.00007 0.06988 19 A3 -0.02071 -0.03831 -0.00004 0.07317 20 A4 0.04614 0.00473 -0.00009 0.07661 21 A5 0.00889 0.03243 -0.00016 0.08289 22 A6 -0.01836 0.00393 -0.00008 0.09209 23 A7 -0.00053 -0.00839 0.00011 0.10246 24 A8 -0.00959 0.00033 -0.00006 0.12272 25 A9 0.01013 0.00450 -0.00001 0.12601 26 A10 -0.10821 -0.08948 0.00003 0.16133 27 A11 0.04627 0.03792 0.00018 0.17793 28 A12 0.02013 0.04795 -0.00001 0.23348 29 A13 -0.04620 -0.01387 -0.00016 0.30433 30 A14 -0.00876 -0.04542 -0.00006 0.36197 31 A15 0.01823 -0.00993 -0.00002 0.38016 32 A16 -0.10817 -0.09236 -0.00005 0.38204 33 A17 -0.00898 -0.03678 0.00000 0.38243 34 A18 -0.04610 -0.00770 0.00004 0.38555 35 A19 0.02067 0.04456 0.00002 0.38735 36 A20 0.04603 0.03285 -0.00001 0.38802 37 A21 0.01835 -0.00676 0.00002 0.38935 38 A22 0.00053 -0.00908 -0.00003 0.38963 39 A23 0.00961 0.00699 0.00004 0.39359 40 A24 -0.01013 0.00581 0.00010 0.42110 41 A25 0.10816 0.08940 0.00017 0.46873 42 A26 0.00894 0.04106 -0.00018 0.48150 43 A27 0.04600 -0.00482 0.000001000.00000 44 A28 -0.02036 -0.03806 0.000001000.00000 45 A29 -0.04603 -0.03023 0.000001000.00000 46 A30 -0.01824 0.00377 0.000001000.00000 47 D1 0.05469 0.04395 0.000001000.00000 48 D2 0.05260 0.05362 0.000001000.00000 49 D3 0.16622 0.10018 0.000001000.00000 50 D4 0.16413 0.10984 0.000001000.00000 51 D5 -0.01367 -0.03841 0.000001000.00000 52 D6 -0.01576 -0.02875 0.000001000.00000 53 D7 0.00035 0.00474 0.000001000.00000 54 D8 0.00078 0.01743 0.000001000.00000 55 D9 0.01191 0.00488 0.000001000.00000 56 D10 -0.01164 0.00221 0.000001000.00000 57 D11 -0.01122 0.01490 0.000001000.00000 58 D12 -0.00008 0.00235 0.000001000.00000 59 D13 -0.00044 -0.00982 0.000001000.00000 60 D14 -0.00001 0.00287 0.000001000.00000 61 D15 0.01112 -0.00968 0.000001000.00000 62 D16 0.05448 0.04943 0.000001000.00000 63 D17 0.16604 0.11153 0.000001000.00000 64 D18 -0.01391 -0.04220 0.000001000.00000 65 D19 0.05255 0.03891 0.000001000.00000 66 D20 0.16411 0.10101 0.000001000.00000 67 D21 -0.01584 -0.05272 0.000001000.00000 68 D22 -0.00034 -0.00329 0.000001000.00000 69 D23 0.00055 0.01705 0.000001000.00000 70 D24 0.01176 0.00076 0.000001000.00000 71 D25 -0.01211 -0.00313 0.000001000.00000 72 D26 -0.01121 0.01721 0.000001000.00000 73 D27 0.00000 0.00092 0.000001000.00000 74 D28 -0.00093 -0.02538 0.000001000.00000 75 D29 -0.00004 -0.00503 0.000001000.00000 76 D30 0.01117 -0.02133 0.000001000.00000 77 D31 -0.05473 -0.03548 0.000001000.00000 78 D32 -0.05267 -0.04795 0.000001000.00000 79 D33 0.01367 0.04861 0.000001000.00000 80 D34 0.01573 0.03615 0.000001000.00000 81 D35 -0.16618 -0.09430 0.000001000.00000 82 D36 -0.16412 -0.10676 0.000001000.00000 83 D37 -0.05452 -0.05578 0.000001000.00000 84 D38 0.01374 0.03360 0.000001000.00000 85 D39 -0.16627 -0.09846 0.000001000.00000 86 D40 -0.05253 -0.04307 0.000001000.00000 87 D41 0.01573 0.04632 0.000001000.00000 88 D42 -0.16428 -0.08575 0.000001000.00000 RFO step: Lambda0=2.564264744D-07 Lambda=-1.02001696D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524565 RMS(Int)= 0.00001207 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 -0.00007 0.00000 -0.00067 -0.00067 2.61057 R2 4.04097 0.00000 0.00000 0.00311 0.00311 4.04408 R3 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 R4 2.03000 0.00003 0.00000 0.00001 0.00001 2.03001 R5 2.61016 -0.00007 0.00000 0.00035 0.00035 2.61051 R6 2.03415 -0.00004 0.00000 -0.00015 -0.00015 2.03400 R7 4.04330 0.00013 0.00000 0.00070 0.00070 4.04400 R8 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R9 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R10 2.61131 -0.00030 0.00000 -0.00074 -0.00074 2.61057 R11 2.03003 0.00000 0.00000 0.00002 0.00002 2.03004 R12 2.02948 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R13 2.61015 0.00023 0.00000 0.00044 0.00044 2.61059 R14 2.03389 0.00007 0.00000 0.00020 0.00020 2.03409 R15 2.03011 0.00003 0.00000 -0.00005 -0.00005 2.03005 R16 2.02939 -0.00001 0.00000 0.00004 0.00004 2.02943 A1 1.80517 0.00000 0.00000 -0.00092 -0.00093 1.80423 A2 2.08761 -0.00009 0.00000 0.00034 0.00035 2.08796 A3 2.07449 0.00007 0.00000 0.00009 0.00009 2.07458 A4 1.76394 0.00009 0.00000 0.00024 0.00025 1.76419 A5 1.59624 -0.00009 0.00000 -0.00137 -0.00136 1.59487 A6 2.00115 0.00002 0.00000 0.00061 0.00061 2.00176 A7 2.12412 -0.00001 0.00000 -0.00062 -0.00063 2.12349 A8 2.04931 0.00005 0.00000 0.00088 0.00089 2.05020 A9 2.04996 -0.00005 0.00000 0.00031 0.00032 2.05027 A10 1.80368 0.00003 0.00000 0.00041 0.00041 1.80409 A11 2.08803 0.00007 0.00000 0.00024 0.00024 2.08827 A12 2.07506 -0.00010 0.00000 -0.00086 -0.00087 2.07420 A13 1.76481 -0.00010 0.00000 -0.00100 -0.00099 1.76382 A14 1.59422 0.00010 0.00000 0.00129 0.00129 1.59551 A15 2.00151 0.00002 0.00000 0.00027 0.00027 2.00177 A16 1.80508 -0.00001 0.00000 -0.00060 -0.00061 1.80447 A17 1.59512 -0.00006 0.00000 -0.00014 -0.00014 1.59498 A18 1.76470 0.00003 0.00000 -0.00052 -0.00052 1.76418 A19 2.07442 0.00002 0.00000 -0.00007 -0.00007 2.07435 A20 2.08744 0.00000 0.00000 0.00074 0.00074 2.08818 A21 2.00163 -0.00001 0.00000 -0.00004 -0.00004 2.00158 A22 2.12296 -0.00002 0.00000 0.00075 0.00075 2.12371 A23 2.04881 0.00015 0.00000 0.00111 0.00111 2.04991 A24 2.05073 -0.00011 0.00000 -0.00098 -0.00098 2.04975 A25 1.80451 0.00002 0.00000 -0.00022 -0.00023 1.80429 A26 1.59701 -0.00002 0.00000 -0.00178 -0.00177 1.59523 A27 1.76091 0.00012 0.00000 0.00330 0.00331 1.76422 A28 2.07287 0.00004 0.00000 0.00133 0.00133 2.07420 A29 2.09078 -0.00014 0.00000 -0.00257 -0.00257 2.08821 A30 2.00097 0.00005 0.00000 0.00069 0.00069 2.00166 D1 1.12553 -0.00002 0.00000 0.00500 0.00499 1.13053 D2 -1.64205 0.00000 0.00000 0.00319 0.00319 -1.63886 D3 3.06748 0.00005 0.00000 0.00481 0.00481 3.07229 D4 0.29989 0.00007 0.00000 0.00301 0.00300 0.30290 D5 -0.60742 0.00006 0.00000 0.00714 0.00714 -0.60028 D6 2.90818 0.00008 0.00000 0.00533 0.00534 2.91352 D7 0.00951 -0.00003 0.00000 -0.00887 -0.00887 0.00064 D8 -2.08616 -0.00007 0.00000 -0.00970 -0.00970 -2.09586 D9 2.18188 -0.00013 0.00000 -0.01040 -0.01040 2.17147 D10 -2.16090 0.00003 0.00000 -0.00898 -0.00898 -2.16988 D11 2.02661 -0.00001 0.00000 -0.00981 -0.00981 2.01680 D12 0.01146 -0.00007 0.00000 -0.01051 -0.01051 0.00095 D13 2.10676 0.00002 0.00000 -0.00932 -0.00932 2.09743 D14 0.01108 -0.00002 0.00000 -0.01015 -0.01016 0.00093 D15 -2.00406 -0.00008 0.00000 -0.01086 -0.01086 -2.01492 D16 -1.13348 0.00000 0.00000 0.00209 0.00210 -1.13139 D17 -3.07566 0.00007 0.00000 0.00293 0.00293 -3.07273 D18 0.59638 0.00010 0.00000 0.00358 0.00358 0.59996 D19 1.63397 0.00000 0.00000 0.00402 0.00402 1.63799 D20 -0.30821 0.00007 0.00000 0.00485 0.00485 -0.30335 D21 -2.91936 0.00010 0.00000 0.00551 0.00550 -2.91385 D22 0.00818 -0.00005 0.00000 -0.00697 -0.00697 0.00121 D23 2.10501 -0.00004 0.00000 -0.00718 -0.00719 2.09782 D24 -2.16233 -0.00006 0.00000 -0.00732 -0.00732 -2.16965 D25 2.17882 0.00000 0.00000 -0.00696 -0.00696 2.17186 D26 -2.00753 0.00000 0.00000 -0.00717 -0.00717 -2.01471 D27 0.00831 -0.00001 0.00000 -0.00731 -0.00731 0.00100 D28 -2.08884 0.00003 0.00000 -0.00651 -0.00651 -2.09534 D29 0.00800 0.00003 0.00000 -0.00672 -0.00672 0.00127 D30 2.02384 0.00001 0.00000 -0.00686 -0.00686 2.01698 D31 1.12598 -0.00002 0.00000 0.00378 0.00377 1.12975 D32 -1.63912 -0.00006 0.00000 0.00137 0.00137 -1.63776 D33 -0.60557 0.00005 0.00000 0.00433 0.00433 -0.60125 D34 2.91251 0.00001 0.00000 0.00192 0.00192 2.91443 D35 3.06872 0.00001 0.00000 0.00305 0.00305 3.07177 D36 0.30361 -0.00002 0.00000 0.00065 0.00065 0.30426 D37 -1.13440 -0.00001 0.00000 0.00380 0.00381 -1.13059 D38 0.59854 -0.00001 0.00000 0.00200 0.00200 0.60054 D39 -3.07361 -0.00010 0.00000 0.00107 0.00107 -3.07254 D40 1.63031 0.00008 0.00000 0.00664 0.00664 1.63695 D41 -2.91994 0.00009 0.00000 0.00484 0.00484 -2.91510 D42 -0.30891 -0.00001 0.00000 0.00391 0.00391 -0.30500 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.016814 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-4.982322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631516 -2.714432 -0.061674 2 6 0 -1.384480 -1.558131 -0.128192 3 6 0 -0.851078 -0.371003 -0.591378 4 6 0 0.647804 0.098328 0.862119 5 6 0 0.563250 -0.949356 1.758570 6 6 0 0.868649 -2.245436 1.390668 7 1 0 -1.059498 -3.603046 0.363224 8 1 0 -2.260121 -1.499353 0.494962 9 1 0 -0.064237 -0.813732 2.622566 10 1 0 1.651584 -2.409810 0.673713 11 1 0 0.730723 -3.044124 2.095225 12 1 0 0.114921 -2.891185 -0.813719 13 1 0 -1.445932 0.522874 -0.569886 14 1 0 -0.118004 -0.403466 -1.375944 15 1 0 1.417493 0.078720 0.112978 16 1 0 0.341225 1.082161 1.164459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381453 0.000000 3 C 2.412562 1.381424 0.000000 4 C 3.225163 2.802633 2.139994 0.000000 5 C 2.802900 2.779232 2.803047 1.381455 0.000000 6 C 2.140035 2.802841 3.224821 2.412751 1.381464 7 H 1.073937 2.128093 3.376508 4.106574 3.409160 8 H 2.106802 1.076347 2.106825 3.338176 3.141756 9 H 3.337605 3.140675 3.338347 2.106664 1.076394 10 H 2.417879 3.253628 3.467061 2.708105 2.119980 11 H 2.572277 3.409669 4.106764 3.376749 2.128247 12 H 1.074235 2.120185 2.708119 3.468369 3.253977 13 H 3.376640 2.128251 1.073931 2.571888 3.409689 14 H 2.707687 2.119930 1.074242 2.418095 3.253811 15 H 3.468521 3.253997 2.417598 1.074252 2.120058 16 H 4.106550 3.408834 2.572205 1.073931 2.128222 6 7 8 9 10 6 C 0.000000 7 H 2.572256 0.000000 8 H 3.338882 2.425773 0.000000 9 H 2.106567 3.724976 3.133478 0.000000 10 H 1.074259 2.978285 4.020240 3.047874 0.000000 11 H 1.073931 2.552864 3.727239 2.425839 1.808601 12 H 2.417523 1.808646 3.048060 4.019448 2.192147 13 H 4.106652 4.247733 2.426150 3.726572 4.443172 14 H 3.467057 3.761440 3.047938 4.019862 3.370156 15 H 2.708398 4.444492 4.020084 3.047955 2.561641 16 H 3.376722 4.955318 3.725513 2.425879 3.761880 11 12 13 14 15 11 H 0.000000 12 H 2.977341 0.000000 13 H 4.956220 3.761850 0.000000 14 H 4.443246 2.561074 1.808654 0.000000 15 H 3.762062 3.372802 2.977041 2.192519 0.000000 16 H 4.247854 4.444309 2.552388 2.978528 1.808552 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 1.070228 1.206238 -0.178025 2 6 0 1.389478 -0.000322 0.414177 3 6 0 1.069851 -1.206323 -0.178894 4 6 0 -1.070142 -1.206331 -0.177909 5 6 0 -1.389755 0.000300 0.413960 6 6 0 -1.069807 1.206420 -0.178787 7 1 0 1.276521 2.123511 0.341009 8 1 0 1.567138 -0.000697 1.475760 9 1 0 -1.566340 0.000800 1.475770 10 1 0 -1.095670 1.280313 -1.250189 11 1 0 -1.276342 2.124208 0.339224 12 1 0 1.096477 1.281121 -1.249325 13 1 0 1.276099 -2.124222 0.339036 14 1 0 1.095904 -1.279953 -1.250294 15 1 0 -1.096615 -1.281328 -1.249213 16 1 0 -1.276288 -2.123646 0.341094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350989 3.7588951 2.3804155 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 228.8357022020 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000026 0.000094 -0.001752 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802313 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042408 0.000006271 0.000088359 2 6 0.000009360 -0.000056602 -0.000182302 3 6 -0.000033966 0.000014743 0.000071340 4 6 0.000026956 -0.000000172 -0.000020182 5 6 -0.000034953 -0.000032949 -0.000004983 6 6 0.000035719 0.000045119 0.000012579 7 1 0.000015285 -0.000010410 -0.000005759 8 1 0.000021865 0.000011848 0.000031517 9 1 0.000039481 0.000016267 0.000007851 10 1 0.000002286 -0.000011207 0.000010266 11 1 -0.000025274 -0.000003449 -0.000007744 12 1 -0.000015719 0.000006530 -0.000014084 13 1 -0.000004081 -0.000002495 -0.000004132 14 1 0.000009968 0.000017458 0.000004993 15 1 0.000005809 0.000002090 0.000006440 16 1 -0.000010326 -0.000003040 0.000005841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182302 RMS 0.000036961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037007 RMS 0.000013019 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19468 0.00217 0.00993 0.01648 0.01746 Eigenvalues --- 0.02009 0.02964 0.03695 0.04014 0.04499 Eigenvalues --- 0.04809 0.05387 0.05663 0.05830 0.06305 Eigenvalues --- 0.06398 0.06581 0.07004 0.07296 0.07661 Eigenvalues --- 0.08289 0.09205 0.10232 0.12285 0.12427 Eigenvalues --- 0.15986 0.17758 0.23250 0.30446 0.36196 Eigenvalues --- 0.38016 0.38205 0.38243 0.38556 0.38735 Eigenvalues --- 0.38802 0.38934 0.38964 0.39345 0.42117 Eigenvalues --- 0.46899 0.481201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59171 -0.53976 -0.23168 -0.22693 0.21103 R13 D4 D36 D17 D3 1 0.20201 0.11075 -0.10948 0.10681 0.10174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.21103 -0.00001 -0.19468 2 R2 -0.57947 -0.53976 -0.00001 0.00217 3 R3 0.00416 -0.00283 0.00000 0.00993 4 R4 0.00346 -0.00253 -0.00002 0.01648 5 R5 -0.06459 -0.23168 0.00000 0.01746 6 R6 0.00000 0.00724 0.00001 0.02009 7 R7 0.57948 0.59171 -0.00001 0.02964 8 R8 -0.00416 0.00055 0.00001 0.03695 9 R9 -0.00346 0.00353 -0.00001 0.04014 10 R10 -0.06462 -0.22693 0.00003 0.04499 11 R11 -0.00346 0.00325 -0.00002 0.04809 12 R12 -0.00416 0.00109 0.00000 0.05387 13 R13 0.06461 0.20201 0.00000 0.05663 14 R14 0.00000 0.00391 0.00001 0.05830 15 R15 0.00346 -0.00288 0.00001 0.06305 16 R16 0.00416 -0.00239 0.00002 0.06398 17 A1 0.10818 0.09413 -0.00001 0.06581 18 A2 -0.04607 -0.03177 -0.00001 0.07004 19 A3 -0.02042 -0.03891 0.00000 0.07296 20 A4 0.04613 0.00385 0.00002 0.07661 21 A5 0.00891 0.03155 -0.00001 0.08289 22 A6 -0.01827 0.00379 -0.00001 0.09205 23 A7 -0.00005 -0.00941 -0.00002 0.10232 24 A8 -0.00988 0.00121 0.00000 0.12285 25 A9 0.00992 0.00484 0.00005 0.12427 26 A10 -0.10820 -0.08980 0.00006 0.15986 27 A11 0.04607 0.03762 0.00002 0.17758 28 A12 0.02042 0.04709 0.00005 0.23250 29 A13 -0.04612 -0.01189 0.00001 0.30446 30 A14 -0.00890 -0.04557 0.00001 0.36196 31 A15 0.01828 -0.00943 0.00000 0.38016 32 A16 -0.10821 -0.09251 0.00000 0.38205 33 A17 -0.00889 -0.03829 0.00000 0.38243 34 A18 -0.04612 -0.00718 -0.00001 0.38556 35 A19 0.02042 0.04579 0.00000 0.38735 36 A20 0.04612 0.03240 0.00000 0.38802 37 A21 0.01828 -0.00713 0.00000 0.38934 38 A22 0.00005 -0.00928 0.00001 0.38964 39 A23 0.00985 0.00680 -0.00002 0.39345 40 A24 -0.00990 0.00665 0.00000 0.42117 41 A25 0.10820 0.08966 -0.00001 0.46899 42 A26 0.00889 0.04161 -0.00002 0.48120 43 A27 0.04613 -0.00347 0.000001000.00000 44 A28 -0.02041 -0.03856 0.000001000.00000 45 A29 -0.04614 -0.03038 0.000001000.00000 46 A30 -0.01829 0.00314 0.000001000.00000 47 D1 0.05466 0.04592 0.000001000.00000 48 D2 0.05264 0.05493 0.000001000.00000 49 D3 0.16618 0.10174 0.000001000.00000 50 D4 0.16416 0.11075 0.000001000.00000 51 D5 -0.01375 -0.03492 0.000001000.00000 52 D6 -0.01576 -0.02591 0.000001000.00000 53 D7 0.00005 0.00366 0.000001000.00000 54 D8 0.00074 0.01688 0.000001000.00000 55 D9 0.01191 0.00456 0.000001000.00000 56 D10 -0.01186 -0.00056 0.000001000.00000 57 D11 -0.01117 0.01266 0.000001000.00000 58 D12 0.00000 0.00034 0.000001000.00000 59 D13 -0.00069 -0.01212 0.000001000.00000 60 D14 0.00000 0.00110 0.000001000.00000 61 D15 0.01117 -0.01122 0.000001000.00000 62 D16 0.05461 0.04678 0.000001000.00000 63 D17 0.16617 0.10681 0.000001000.00000 64 D18 -0.01376 -0.04539 0.000001000.00000 65 D19 0.05261 0.03703 0.000001000.00000 66 D20 0.16417 0.09706 0.000001000.00000 67 D21 -0.01576 -0.05514 0.000001000.00000 68 D22 -0.00004 -0.00084 0.000001000.00000 69 D23 0.00069 0.02040 0.000001000.00000 70 D24 0.01187 0.00347 0.000001000.00000 71 D25 -0.01188 -0.00023 0.000001000.00000 72 D26 -0.01116 0.02101 0.000001000.00000 73 D27 0.00002 0.00408 0.000001000.00000 74 D28 -0.00072 -0.02175 0.000001000.00000 75 D29 0.00000 -0.00051 0.000001000.00000 76 D30 0.01119 -0.01744 0.000001000.00000 77 D31 -0.05461 -0.03684 0.000001000.00000 78 D32 -0.05259 -0.05093 0.000001000.00000 79 D33 0.01376 0.04873 0.000001000.00000 80 D34 0.01578 0.03464 0.000001000.00000 81 D35 -0.16616 -0.09539 0.000001000.00000 82 D36 -0.16415 -0.10948 0.000001000.00000 83 D37 -0.05460 -0.05528 0.000001000.00000 84 D38 0.01376 0.03491 0.000001000.00000 85 D39 -0.16616 -0.09953 0.000001000.00000 86 D40 -0.05259 -0.04116 0.000001000.00000 87 D41 0.01577 0.04903 0.000001000.00000 88 D42 -0.16415 -0.08541 0.000001000.00000 RFO step: Lambda0=7.213879633D-10 Lambda=-2.41782585D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087148 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00002 0.00000 -0.00002 -0.00002 2.61054 R2 4.04408 0.00002 0.00000 -0.00039 -0.00039 4.04370 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.61051 0.00000 0.00000 0.00006 0.00006 2.61057 R6 2.03400 0.00000 0.00000 0.00002 0.00002 2.03402 R7 4.04400 0.00002 0.00000 -0.00012 -0.00012 4.04389 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61057 0.00000 0.00000 0.00008 0.00008 2.61065 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61059 -0.00002 0.00000 -0.00003 -0.00003 2.61056 R14 2.03409 -0.00001 0.00000 -0.00002 -0.00002 2.03407 R15 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03004 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80423 0.00000 0.00000 0.00008 0.00008 1.80431 A2 2.08796 0.00001 0.00000 0.00026 0.00026 2.08822 A3 2.07458 -0.00002 0.00000 -0.00028 -0.00028 2.07430 A4 1.76419 0.00000 0.00000 -0.00033 -0.00033 1.76386 A5 1.59487 0.00000 0.00000 0.00042 0.00042 1.59529 A6 2.00176 0.00000 0.00000 -0.00007 -0.00007 2.00169 A7 2.12349 0.00004 0.00000 0.00011 0.00011 2.12360 A8 2.05020 -0.00002 0.00000 -0.00008 -0.00008 2.05012 A9 2.05027 -0.00003 0.00000 -0.00017 -0.00017 2.05010 A10 1.80409 0.00001 0.00000 0.00018 0.00018 1.80427 A11 2.08827 0.00000 0.00000 -0.00028 -0.00028 2.08799 A12 2.07420 0.00000 0.00000 0.00027 0.00027 2.07447 A13 1.76382 0.00001 0.00000 0.00045 0.00045 1.76427 A14 1.59551 -0.00002 0.00000 -0.00047 -0.00047 1.59504 A15 2.00177 0.00000 0.00000 -0.00007 -0.00007 2.00170 A16 1.80447 0.00000 0.00000 -0.00004 -0.00004 1.80443 A17 1.59498 0.00000 0.00000 0.00030 0.00030 1.59528 A18 1.76418 0.00001 0.00000 -0.00017 -0.00017 1.76401 A19 2.07435 0.00001 0.00000 -0.00007 -0.00007 2.07428 A20 2.08818 -0.00001 0.00000 -0.00004 -0.00004 2.08814 A21 2.00158 0.00000 0.00000 0.00007 0.00007 2.00166 A22 2.12371 0.00002 0.00000 0.00002 0.00002 2.12373 A23 2.04991 -0.00002 0.00000 -0.00019 -0.00019 2.04972 A24 2.04975 0.00000 0.00000 0.00020 0.00020 2.04994 A25 1.80429 0.00001 0.00000 0.00019 0.00019 1.80447 A26 1.59523 0.00000 0.00000 -0.00011 -0.00011 1.59513 A27 1.76422 -0.00001 0.00000 -0.00017 -0.00017 1.76405 A28 2.07420 0.00001 0.00000 0.00009 0.00009 2.07429 A29 2.08821 0.00000 0.00000 0.00006 0.00006 2.08826 A30 2.00166 0.00000 0.00000 -0.00011 -0.00011 2.00154 D1 1.13053 -0.00003 0.00000 0.00031 0.00031 1.13083 D2 -1.63886 0.00000 0.00000 0.00078 0.00078 -1.63809 D3 3.07229 -0.00002 0.00000 0.00008 0.00008 3.07236 D4 0.30290 0.00001 0.00000 0.00054 0.00054 0.30344 D5 -0.60028 -0.00003 0.00000 -0.00014 -0.00014 -0.60042 D6 2.91352 0.00000 0.00000 0.00032 0.00032 2.91384 D7 0.00064 0.00001 0.00000 -0.00128 -0.00128 -0.00064 D8 -2.09586 0.00001 0.00000 -0.00138 -0.00138 -2.09724 D9 2.17147 0.00001 0.00000 -0.00122 -0.00122 2.17026 D10 -2.16988 0.00000 0.00000 -0.00146 -0.00146 -2.17134 D11 2.01680 -0.00001 0.00000 -0.00156 -0.00156 2.01524 D12 0.00095 -0.00001 0.00000 -0.00139 -0.00139 -0.00045 D13 2.09743 0.00000 0.00000 -0.00144 -0.00144 2.09599 D14 0.00093 -0.00001 0.00000 -0.00154 -0.00154 -0.00061 D15 -2.01492 -0.00001 0.00000 -0.00138 -0.00138 -2.01630 D16 -1.13139 0.00003 0.00000 0.00103 0.00103 -1.13036 D17 -3.07273 0.00002 0.00000 0.00047 0.00047 -3.07226 D18 0.59996 0.00001 0.00000 0.00066 0.00066 0.60062 D19 1.63799 0.00000 0.00000 0.00058 0.00058 1.63857 D20 -0.30335 -0.00002 0.00000 0.00002 0.00002 -0.30333 D21 -2.91385 -0.00002 0.00000 0.00021 0.00021 -2.91364 D22 0.00121 -0.00002 0.00000 -0.00146 -0.00146 -0.00026 D23 2.09782 -0.00001 0.00000 -0.00146 -0.00146 2.09637 D24 -2.16965 0.00000 0.00000 -0.00133 -0.00133 -2.17098 D25 2.17186 -0.00001 0.00000 -0.00151 -0.00151 2.17035 D26 -2.01471 0.00000 0.00000 -0.00150 -0.00150 -2.01621 D27 0.00100 0.00000 0.00000 -0.00138 -0.00138 -0.00038 D28 -2.09534 -0.00002 0.00000 -0.00164 -0.00164 -2.09698 D29 0.00127 -0.00001 0.00000 -0.00163 -0.00163 -0.00036 D30 2.01698 0.00000 0.00000 -0.00151 -0.00151 2.01548 D31 1.12975 -0.00001 0.00000 0.00050 0.00050 1.13025 D32 -1.63776 -0.00001 0.00000 0.00038 0.00038 -1.63738 D33 -0.60125 -0.00001 0.00000 0.00019 0.00019 -0.60106 D34 2.91443 -0.00001 0.00000 0.00007 0.00007 2.91450 D35 3.07177 -0.00001 0.00000 0.00024 0.00024 3.07201 D36 0.30426 -0.00001 0.00000 0.00013 0.00012 0.30439 D37 -1.13059 0.00000 0.00000 0.00077 0.00077 -1.12982 D38 0.60054 0.00001 0.00000 0.00079 0.00079 0.60133 D39 -3.07254 0.00002 0.00000 0.00083 0.00083 -3.07171 D40 1.63695 0.00001 0.00000 0.00081 0.00081 1.63776 D41 -2.91510 0.00001 0.00000 0.00083 0.00083 -2.91427 D42 -0.30500 0.00002 0.00000 0.00087 0.00087 -0.30413 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.205797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630981 -2.714348 -0.061987 2 6 0 -1.384440 -1.558373 -0.128319 3 6 0 -0.851581 -0.370768 -0.590996 4 6 0 0.648230 0.098108 0.861599 5 6 0 0.563308 -0.949205 1.758512 6 6 0 0.868174 -2.245548 1.391161 7 1 0 -1.058452 -3.603437 0.362421 8 1 0 -2.260000 -1.500078 0.495012 9 1 0 -0.064041 -0.812749 2.622468 10 1 0 1.651486 -2.410681 0.674806 11 1 0 0.729259 -3.044017 2.095777 12 1 0 0.115550 -2.890334 -0.814126 13 1 0 -1.447014 0.522715 -0.568800 14 1 0 -0.118758 -0.402232 -1.375841 15 1 0 1.417793 0.077738 0.112343 16 1 0 0.342250 1.082216 1.163659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.412651 1.381454 0.000000 4 C 3.224795 2.802787 2.139932 0.000000 5 C 2.802904 2.779377 2.802979 1.381496 0.000000 6 C 2.139831 2.802730 3.225106 2.412786 1.381447 7 H 1.073933 2.128233 3.376677 4.106504 3.409417 8 H 2.106752 1.076358 2.106751 3.338621 3.141809 9 H 3.338232 3.141056 3.337951 2.106573 1.076385 10 H 2.417589 3.253965 3.468263 2.708401 2.120015 11 H 2.571941 3.409027 4.106588 3.376790 2.128268 12 H 1.074241 2.120005 2.708015 3.467360 3.253758 13 H 3.376588 2.128114 1.073939 2.572232 3.409446 14 H 2.708222 2.120124 1.074245 2.417591 3.254007 15 H 3.467508 3.253811 2.417830 1.074256 2.120054 16 H 4.106493 3.409307 2.572005 1.073933 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571780 0.000000 8 H 3.338305 2.425988 0.000000 9 H 2.106668 3.726204 3.133804 0.000000 10 H 1.074250 2.977250 4.020106 3.047918 0.000000 11 H 1.073934 2.552133 3.725838 2.425960 1.808529 12 H 2.417743 1.808607 3.047933 4.019800 2.192279 13 H 4.106680 4.247738 2.425765 3.725623 4.444330 14 H 3.468162 3.761953 3.047996 4.019700 3.372355 15 H 2.708342 4.443577 4.020212 3.047872 2.561876 16 H 3.376739 4.955733 3.726532 2.425714 3.762101 11 12 13 14 15 11 H 0.000000 12 H 2.977884 0.000000 13 H 4.955574 3.761741 0.000000 14 H 4.444130 2.561460 1.808620 0.000000 15 H 3.762107 3.370999 2.978099 2.192270 0.000000 16 H 4.247872 4.443442 2.552630 2.977444 1.808599 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 1.069352 1.206735 -0.178623 2 6 0 1.389583 0.000681 0.414051 3 6 0 1.070573 -1.205916 -0.178211 4 6 0 -1.069359 -1.206813 -0.178550 5 6 0 -1.389794 -0.000648 0.413916 6 6 0 -1.070479 1.205972 -0.178117 7 1 0 1.275202 2.124535 0.339643 8 1 0 1.567175 0.000943 1.475656 9 1 0 -1.566628 -0.001031 1.475676 10 1 0 -1.096893 1.280731 -1.249437 11 1 0 -1.276931 2.123362 0.340638 12 1 0 1.095385 1.280854 -1.249988 13 1 0 1.277359 -2.123203 0.340603 14 1 0 1.096810 -1.280605 -1.249535 15 1 0 -1.095460 -1.281144 -1.249914 16 1 0 -1.275270 -2.124509 0.339877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350003 3.7590439 2.3803836 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 228.8357994817 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000004 -0.000289 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802420 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020068 0.000002916 0.000042755 2 6 0.000001978 -0.000026297 -0.000119737 3 6 -0.000028717 0.000000835 0.000045547 4 6 0.000028362 -0.000030195 0.000036145 5 6 -0.000042685 0.000046336 -0.000021524 6 6 0.000033036 -0.000003748 -0.000015421 7 1 -0.000008518 0.000000813 -0.000005859 8 1 0.000016127 0.000006369 0.000020869 9 1 0.000023397 -0.000009970 0.000008403 10 1 0.000002916 -0.000001186 -0.000001638 11 1 -0.000006975 0.000012986 0.000012735 12 1 0.000003781 -0.000004681 -0.000000234 13 1 0.000013418 0.000008176 0.000000150 14 1 -0.000007064 -0.000006892 -0.000001936 15 1 -0.000005030 0.000006564 -0.000002013 16 1 -0.000003957 -0.000002026 0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119737 RMS 0.000025578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041023 RMS 0.000009972 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19490 0.00271 0.00994 0.01624 0.01713 Eigenvalues --- 0.02016 0.02996 0.03691 0.04040 0.04381 Eigenvalues --- 0.04863 0.05384 0.05666 0.05847 0.06306 Eigenvalues --- 0.06394 0.06594 0.07016 0.07286 0.07655 Eigenvalues --- 0.08334 0.09183 0.10216 0.12183 0.12308 Eigenvalues --- 0.15728 0.17717 0.23108 0.30460 0.36195 Eigenvalues --- 0.38016 0.38207 0.38243 0.38556 0.38735 Eigenvalues --- 0.38802 0.38933 0.38964 0.39330 0.42124 Eigenvalues --- 0.46923 0.480881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59163 -0.53939 -0.23147 -0.22724 0.21098 R13 D4 D36 D17 D3 1 0.20219 0.11281 -0.10712 0.10659 0.10265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.21098 0.00001 -0.19490 2 R2 -0.57948 -0.53939 0.00000 0.00271 3 R3 0.00416 -0.00284 0.00000 0.00994 4 R4 0.00346 -0.00250 -0.00001 0.01624 5 R5 -0.06460 -0.23147 0.00000 0.01713 6 R6 0.00000 0.00731 0.00000 0.02016 7 R7 0.57948 0.59163 0.00001 0.02996 8 R8 -0.00416 0.00056 0.00001 0.03691 9 R9 -0.00346 0.00347 0.00001 0.04040 10 R10 -0.06461 -0.22724 0.00002 0.04381 11 R11 -0.00346 0.00321 0.00002 0.04863 12 R12 -0.00416 0.00108 0.00001 0.05384 13 R13 0.06461 0.20219 -0.00001 0.05666 14 R14 0.00000 0.00392 -0.00001 0.05847 15 R15 0.00346 -0.00281 -0.00001 0.06306 16 R16 0.00416 -0.00240 0.00001 0.06394 17 A1 0.10820 0.09357 0.00002 0.06594 18 A2 -0.04609 -0.03138 0.00001 0.07016 19 A3 -0.02042 -0.03894 -0.00001 0.07286 20 A4 0.04613 0.00352 0.00000 0.07655 21 A5 0.00890 0.03179 0.00002 0.08334 22 A6 -0.01828 0.00374 -0.00001 0.09183 23 A7 0.00003 -0.00944 0.00000 0.10216 24 A8 -0.00990 0.00130 0.00003 0.12183 25 A9 0.00988 0.00442 0.00001 0.12308 26 A10 -0.10819 -0.08996 -0.00004 0.15728 27 A11 0.04610 0.03699 0.00003 0.17717 28 A12 0.02042 0.04728 0.00003 0.23108 29 A13 -0.04614 -0.01131 -0.00002 0.30460 30 A14 -0.00890 -0.04583 0.00000 0.36195 31 A15 0.01828 -0.00901 0.00000 0.38016 32 A16 -0.10821 -0.09259 -0.00001 0.38207 33 A17 -0.00888 -0.03918 0.00000 0.38243 34 A18 -0.04614 -0.00729 0.00000 0.38556 35 A19 0.02043 0.04612 0.00000 0.38735 36 A20 0.04612 0.03277 0.00000 0.38802 37 A21 0.01829 -0.00731 0.00001 0.38933 38 A22 -0.00002 -0.00966 0.00000 0.38964 39 A23 0.00989 0.00675 -0.00001 0.39330 40 A24 -0.00986 0.00666 0.00000 0.42124 41 A25 0.10820 0.08976 0.00001 0.46923 42 A26 0.00889 0.04224 -0.00003 0.48088 43 A27 0.04612 -0.00327 0.000001000.00000 44 A28 -0.02043 -0.03908 0.000001000.00000 45 A29 -0.04611 -0.03020 0.000001000.00000 46 A30 -0.01828 0.00300 0.000001000.00000 47 D1 0.05462 0.04742 0.000001000.00000 48 D2 0.05261 0.05758 0.000001000.00000 49 D3 0.16617 0.10265 0.000001000.00000 50 D4 0.16416 0.11281 0.000001000.00000 51 D5 -0.01375 -0.03332 0.000001000.00000 52 D6 -0.01577 -0.02316 0.000001000.00000 53 D7 -0.00002 0.00169 0.000001000.00000 54 D8 0.00070 0.01523 0.000001000.00000 55 D9 0.01188 0.00290 0.000001000.00000 56 D10 -0.01188 -0.00258 0.000001000.00000 57 D11 -0.01117 0.01097 0.000001000.00000 58 D12 0.00001 -0.00137 0.000001000.00000 59 D13 -0.00071 -0.01410 0.000001000.00000 60 D14 0.00000 -0.00055 0.000001000.00000 61 D15 0.01118 -0.01289 0.000001000.00000 62 D16 0.05462 0.04690 0.000001000.00000 63 D17 0.16616 0.10659 0.000001000.00000 64 D18 -0.01376 -0.04565 0.000001000.00000 65 D19 0.05262 0.03610 0.000001000.00000 66 D20 0.16415 0.09579 0.000001000.00000 67 D21 -0.01577 -0.05644 0.000001000.00000 68 D22 0.00003 -0.00269 0.000001000.00000 69 D23 0.00072 0.01859 0.000001000.00000 70 D24 0.01190 0.00126 0.000001000.00000 71 D25 -0.01187 -0.00265 0.000001000.00000 72 D26 -0.01118 0.01863 0.000001000.00000 73 D27 0.00000 0.00130 0.000001000.00000 74 D28 -0.00070 -0.02373 0.000001000.00000 75 D29 -0.00001 -0.00245 0.000001000.00000 76 D30 0.01117 -0.01978 0.000001000.00000 77 D31 -0.05460 -0.03569 0.000001000.00000 78 D32 -0.05259 -0.04857 0.000001000.00000 79 D33 0.01376 0.05087 0.000001000.00000 80 D34 0.01577 0.03800 0.000001000.00000 81 D35 -0.16615 -0.09424 0.000001000.00000 82 D36 -0.16414 -0.10712 0.000001000.00000 83 D37 -0.05461 -0.05467 0.000001000.00000 84 D38 0.01375 0.03618 0.000001000.00000 85 D39 -0.16617 -0.09933 0.000001000.00000 86 D40 -0.05259 -0.04177 0.000001000.00000 87 D41 0.01577 0.04907 0.000001000.00000 88 D42 -0.16415 -0.08644 0.000001000.00000 RFO step: Lambda0=6.656920432D-10 Lambda=-8.28838988D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013066 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00001 0.00000 0.00002 0.00002 2.61056 R2 4.04370 0.00002 0.00000 0.00006 0.00006 4.04375 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61057 -0.00001 0.00000 -0.00001 -0.00001 2.61056 R6 2.03402 0.00000 0.00000 -0.00001 -0.00001 2.03401 R7 4.04389 0.00002 0.00000 -0.00016 -0.00016 4.04373 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61065 -0.00004 0.00000 -0.00010 -0.00010 2.61055 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00001 0.00000 0.00004 0.00004 2.61060 R14 2.03407 -0.00001 0.00000 0.00000 0.00000 2.03407 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80431 -0.00001 0.00000 0.00008 0.00008 1.80439 A2 2.08822 0.00000 0.00000 -0.00012 -0.00012 2.08810 A3 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A4 1.76386 0.00002 0.00000 0.00017 0.00017 1.76403 A5 1.59529 -0.00001 0.00000 -0.00011 -0.00011 1.59518 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12360 0.00002 0.00000 0.00006 0.00006 2.12365 A8 2.05012 -0.00001 0.00000 -0.00013 -0.00013 2.04999 A9 2.05010 -0.00001 0.00000 -0.00005 -0.00005 2.05005 A10 1.80427 0.00001 0.00000 0.00016 0.00016 1.80443 A11 2.08799 0.00001 0.00000 0.00010 0.00010 2.08809 A12 2.07447 -0.00001 0.00000 -0.00011 -0.00011 2.07436 A13 1.76427 -0.00001 0.00000 -0.00019 -0.00019 1.76408 A14 1.59504 0.00000 0.00000 0.00017 0.00017 1.59521 A15 2.00170 0.00000 0.00000 -0.00006 -0.00006 2.00164 A16 1.80443 0.00000 0.00000 0.00001 0.00001 1.80444 A17 1.59528 -0.00001 0.00000 -0.00005 -0.00005 1.59523 A18 1.76401 0.00000 0.00000 0.00000 0.00000 1.76401 A19 2.07428 0.00001 0.00000 0.00002 0.00002 2.07430 A20 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A21 2.00166 0.00000 0.00000 -0.00003 -0.00003 2.00162 A22 2.12373 0.00001 0.00000 0.00005 0.00005 2.12378 A23 2.04972 0.00001 0.00000 0.00016 0.00016 2.04988 A24 2.04994 -0.00002 0.00000 -0.00014 -0.00014 2.04981 A25 1.80447 0.00000 0.00000 -0.00001 -0.00001 1.80446 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59513 A27 1.76405 0.00001 0.00000 0.00017 0.00017 1.76422 A28 2.07429 0.00001 0.00000 0.00009 0.00009 2.07438 A29 2.08826 -0.00002 0.00000 -0.00024 -0.00024 2.08803 A30 2.00154 0.00001 0.00000 0.00008 0.00008 2.00163 D1 1.13083 -0.00003 0.00000 -0.00033 -0.00033 1.13050 D2 -1.63809 0.00000 0.00000 0.00007 0.00007 -1.63802 D3 3.07236 -0.00001 0.00000 -0.00013 -0.00013 3.07223 D4 0.30344 0.00001 0.00000 0.00027 0.00027 0.30371 D5 -0.60042 -0.00001 0.00000 -0.00028 -0.00028 -0.60070 D6 2.91384 0.00001 0.00000 0.00012 0.00012 2.91396 D7 -0.00064 0.00001 0.00000 0.00009 0.00009 -0.00055 D8 -2.09724 0.00000 0.00000 0.00000 0.00000 -2.09724 D9 2.17026 0.00000 0.00000 -0.00010 -0.00010 2.17015 D10 -2.17134 0.00001 0.00000 0.00012 0.00012 -2.17122 D11 2.01524 0.00000 0.00000 0.00003 0.00003 2.01527 D12 -0.00045 -0.00001 0.00000 -0.00007 -0.00007 -0.00052 D13 2.09599 0.00001 0.00000 0.00016 0.00016 2.09615 D14 -0.00061 0.00000 0.00000 0.00008 0.00008 -0.00054 D15 -2.01630 -0.00001 0.00000 -0.00003 -0.00003 -2.01633 D16 -1.13036 0.00002 0.00000 0.00027 0.00027 -1.13009 D17 -3.07226 0.00002 0.00000 0.00035 0.00035 -3.07191 D18 0.60062 0.00002 0.00000 0.00053 0.00053 0.60114 D19 1.63857 -0.00001 0.00000 -0.00015 -0.00015 1.63842 D20 -0.30333 -0.00001 0.00000 -0.00007 -0.00007 -0.30340 D21 -2.91364 -0.00001 0.00000 0.00011 0.00011 -2.91353 D22 -0.00026 -0.00001 0.00000 -0.00005 -0.00005 -0.00031 D23 2.09637 0.00000 0.00000 -0.00005 -0.00005 2.09632 D24 -2.17098 -0.00001 0.00000 -0.00009 -0.00009 -2.17108 D25 2.17035 0.00000 0.00000 0.00004 0.00004 2.17039 D26 -2.01621 0.00001 0.00000 0.00005 0.00005 -2.01616 D27 -0.00038 0.00001 0.00000 0.00000 0.00000 -0.00038 D28 -2.09698 0.00000 0.00000 -0.00001 -0.00001 -2.09699 D29 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D30 2.01548 0.00000 0.00000 -0.00005 -0.00005 2.01543 D31 1.13025 0.00000 0.00000 -0.00001 -0.00001 1.13024 D32 -1.63738 -0.00001 0.00000 -0.00021 -0.00021 -1.63759 D33 -0.60106 0.00000 0.00000 0.00004 0.00004 -0.60102 D34 2.91450 0.00000 0.00000 -0.00016 -0.00016 2.91435 D35 3.07201 0.00000 0.00000 0.00001 0.00001 3.07202 D36 0.30439 -0.00001 0.00000 -0.00019 -0.00019 0.30420 D37 -1.12982 0.00000 0.00000 0.00000 0.00000 -1.12982 D38 0.60133 0.00000 0.00000 0.00001 0.00001 0.60135 D39 -3.07171 -0.00001 0.00000 -0.00009 -0.00009 -3.07181 D40 1.63776 0.00001 0.00000 0.00025 0.00025 1.63802 D41 -2.91427 0.00001 0.00000 0.00027 0.00027 -2.91400 D42 -0.30413 0.00000 0.00000 0.00017 0.00017 -0.30397 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.110944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 3.2251 1.5532 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5532 3.2251 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3793 64.1466 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.646 121.8623 112.7302 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8486 121.8246 112.8566 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0619 98.0648 111.1824 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4036 108.851 112.3141 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6885 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6731 124.8019 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 119.6774 115.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4621 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.377 100.0 64.1466 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.633 112.7302 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8583 112.8566 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0852 111.1824 98.0648 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3888 112.3141 108.851 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.689 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3862 100.0 64.1466 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4029 112.3141 108.851 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0705 111.1824 98.0648 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8474 112.8566 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6415 112.7302 121.8623 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6865 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.681 124.8019 124.8019 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4404 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4531 119.6774 115.5122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3888 64.1466 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.394 108.851 112.3141 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0723 98.0648 111.1824 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8483 121.8246 112.8566 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6486 121.8623 112.7302 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.68 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.792 95.8436 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8556 -83.0451 -64.3041 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0334 179.0888 -127.2307 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3858 0.2001 53.8391 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4015 -1.1545 -4.8934 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.951 179.9568 176.1764 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0367 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1632 -116.9837 -119.9149 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3465 121.5867 119.2824 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4087 -121.5867 -119.2824 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4647 121.4296 120.8028 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0256 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0914 116.9837 119.9149 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0352 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5255 -121.4296 -120.8028 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7649 -114.6261 -95.8436 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0275 127.2307 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4129 4.8934 1.1545 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8829 64.3041 83.0451 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3797 -53.8391 -0.2001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9394 -176.1764 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0147 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1131 119.9149 116.9837 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3882 -119.2824 -121.5867 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3519 119.2824 121.5867 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5203 -120.8028 -121.4296 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0215 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1482 -119.9149 -116.9837 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0204 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4783 120.8028 121.4296 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7584 114.6261 95.8436 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8148 -64.3041 -83.0451 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.438 -4.8934 -1.1545 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9888 176.1764 179.9568 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0132 -127.2307 179.0888 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4401 53.8391 0.2001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7338 -95.8436 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4539 1.1545 4.8934 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9961 -179.0888 127.2307 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8368 83.0451 64.3041 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9756 -179.9568 -176.1764 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4256 -0.2001 -53.8391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630981 -2.714348 -0.061987 2 6 0 -1.384440 -1.558373 -0.128319 3 6 0 -0.851581 -0.370768 -0.590996 4 6 0 0.648230 0.098108 0.861599 5 6 0 0.563308 -0.949205 1.758512 6 6 0 0.868174 -2.245548 1.391161 7 1 0 -1.058452 -3.603437 0.362421 8 1 0 -2.260000 -1.500078 0.495012 9 1 0 -0.064041 -0.812749 2.622468 10 1 0 1.651486 -2.410681 0.674806 11 1 0 0.729259 -3.044017 2.095777 12 1 0 0.115550 -2.890334 -0.814126 13 1 0 -1.447014 0.522715 -0.568800 14 1 0 -0.118758 -0.402232 -1.375841 15 1 0 1.417793 0.077738 0.112343 16 1 0 0.342250 1.082216 1.163659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.412651 1.381454 0.000000 4 C 3.224795 2.802787 2.139932 0.000000 5 C 2.802904 2.779377 2.802979 1.381496 0.000000 6 C 2.139831 2.802730 3.225106 2.412786 1.381447 7 H 1.073933 2.128233 3.376677 4.106504 3.409417 8 H 2.106752 1.076358 2.106751 3.338621 3.141809 9 H 3.338232 3.141056 3.337951 2.106573 1.076385 10 H 2.417589 3.253965 3.468263 2.708401 2.120015 11 H 2.571941 3.409027 4.106588 3.376790 2.128268 12 H 1.074241 2.120005 2.708015 3.467360 3.253758 13 H 3.376588 2.128114 1.073939 2.572232 3.409446 14 H 2.708222 2.120124 1.074245 2.417591 3.254007 15 H 3.467508 3.253811 2.417830 1.074256 2.120054 16 H 4.106493 3.409307 2.572005 1.073933 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571780 0.000000 8 H 3.338305 2.425988 0.000000 9 H 2.106668 3.726204 3.133804 0.000000 10 H 1.074250 2.977250 4.020106 3.047918 0.000000 11 H 1.073934 2.552133 3.725838 2.425960 1.808529 12 H 2.417743 1.808607 3.047933 4.019800 2.192279 13 H 4.106680 4.247738 2.425765 3.725623 4.444330 14 H 3.468162 3.761953 3.047996 4.019700 3.372355 15 H 2.708342 4.443577 4.020212 3.047872 2.561876 16 H 3.376739 4.955733 3.726532 2.425714 3.762101 11 12 13 14 15 11 H 0.000000 12 H 2.977884 0.000000 13 H 4.955574 3.761741 0.000000 14 H 4.444130 2.561460 1.808620 0.000000 15 H 3.762107 3.370999 2.978099 2.192270 0.000000 16 H 4.247872 4.443442 2.552630 2.977444 1.808599 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 1.069352 1.206735 -0.178623 2 6 0 1.389583 0.000681 0.414051 3 6 0 1.070573 -1.205916 -0.178211 4 6 0 -1.069359 -1.206813 -0.178550 5 6 0 -1.389794 -0.000648 0.413916 6 6 0 -1.070479 1.205972 -0.178117 7 1 0 1.275202 2.124535 0.339643 8 1 0 1.567175 0.000943 1.475656 9 1 0 -1.566628 -0.001031 1.475676 10 1 0 -1.096893 1.280731 -1.249437 11 1 0 -1.276931 2.123362 0.340638 12 1 0 1.095385 1.280854 -1.249988 13 1 0 1.277359 -2.123203 0.340603 14 1 0 1.096810 -1.280605 -1.249535 15 1 0 -1.095460 -1.281144 -1.249914 16 1 0 -1.275270 -2.124509 0.339877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350003 3.7590439 2.3803836 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52289 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31350 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00489 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12985 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25784 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40834 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47397 1.61232 1.78596 Alpha virt. eigenvalues -- 1.84858 1.86664 1.97390 2.11078 2.63470 Alpha virt. eigenvalues -- 2.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342216 0.439210 -0.105846 -0.020016 -0.033014 0.081150 2 C 0.439210 5.282079 0.439225 -0.033010 -0.086082 -0.033011 3 C -0.105846 0.439225 5.342154 0.081163 -0.032998 -0.020007 4 C -0.020016 -0.033010 0.081163 5.342146 0.439260 -0.105812 5 C -0.033014 -0.086082 -0.032998 0.439260 5.282008 0.439235 6 C 0.081150 -0.033011 -0.020007 -0.105812 0.439235 5.342195 7 H 0.392455 -0.044217 0.003247 0.000120 0.000417 -0.009500 8 H -0.043437 0.407755 -0.043437 0.000474 -0.000294 0.000474 9 H 0.000475 -0.000292 0.000474 -0.043492 0.407753 -0.043474 10 H -0.016287 -0.000074 0.000332 0.000906 -0.054309 0.395179 11 H -0.009498 0.000417 0.000120 0.003246 -0.044208 0.392457 12 H 0.395211 -0.054318 0.000910 0.000333 -0.000075 -0.016286 13 H 0.003248 -0.044240 0.392461 -0.009485 0.000417 0.000120 14 H 0.000911 -0.054295 0.395204 -0.016289 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016282 0.395175 -0.054311 0.000910 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044217 0.003247 7 8 9 10 11 12 1 C 0.392455 -0.043437 0.000475 -0.016287 -0.009498 0.395211 2 C -0.044217 0.407755 -0.000292 -0.000074 0.000417 -0.054318 3 C 0.003247 -0.043437 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043492 0.000906 0.003246 0.000333 5 C 0.000417 -0.000294 0.407753 -0.054309 -0.044208 -0.000075 6 C -0.009500 0.000474 -0.043474 0.395179 0.392457 -0.016286 7 H 0.468316 -0.002366 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002366 0.469643 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469811 0.002375 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477456 -0.023492 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023492 0.468327 0.000227 12 H -0.023479 0.002372 -0.000006 -0.001576 0.000227 0.477407 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002375 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000911 0.000333 0.000120 2 C -0.044240 -0.054295 -0.000074 0.000417 3 C 0.392461 0.395204 -0.016282 -0.009498 4 C -0.009485 -0.016289 0.395175 0.392457 5 C 0.000417 -0.000076 -0.054311 -0.044217 6 C 0.000120 0.000332 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023479 0.000227 -0.000081 14 H -0.023479 0.477381 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477473 -0.023486 16 H -0.000081 0.000226 -0.023486 0.468328 Mulliken charges: 1 1 C -0.427231 2 C -0.219489 3 C -0.427223 4 C -0.427177 5 C -0.219505 6 C -0.427209 7 H 0.214961 8 H 0.208797 9 H 0.208719 10 H 0.217626 11 H 0.214954 12 H 0.217638 13 H 0.214935 14 H 0.217651 15 H 0.217599 16 H 0.214957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005367 2 C -0.010693 3 C 0.005363 4 C 0.005378 5 C -0.010787 6 C 0.005371 Electronic spatial extent (au): = 587.7677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7152 ZZ= -36.1429 XY= -0.0040 XZ= 0.0016 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1788 ZZ= 2.7510 XY= -0.0040 XZ= 0.0016 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0105 YYY= 0.0029 ZZZ= -1.4124 XYY= 0.0004 XXY= -0.0018 XXZ= 2.2466 XZZ= 0.0036 YZZ= -0.0008 YYZ= 1.4207 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1413 YYYY= -307.7574 ZZZZ= -89.1454 XXXY= -0.0284 XXXZ= 0.0116 YYYX= -0.0078 YYYZ= 0.0002 ZZZX= 0.0041 ZZZY= -0.0001 XXYY= -116.4641 XXZZ= -75.9929 YYZZ= -68.2332 XXYZ= -0.0019 YYXZ= 0.0002 ZZXY= -0.0032 N-N= 2.288357994817D+02 E-N=-9.960172399476D+02 KE= 2.312135963277D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|JO1213|07-Dec-2015| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.630981446,-2.7143478573,-0.061 9866615|C,-1.3844400283,-1.5583732257,-0.1283186401|C,-0.8515813278,-0 .3707676468,-0.5909961995|C,0.6482300934,0.0981080227,0.8615988152|C,0 .5633076731,-0.9492047505,1.758512427|C,0.8681738316,-2.2455481707,1.3 911611453|H,-1.0584518088,-3.6034365059,0.3624210148|H,-2.2600004183,- 1.5000778625,0.4950120741|H,-0.0640406347,-0.8127494153,2.6224677196|H ,1.651486316,-2.4106807803,0.6748057394|H,0.729258811,-3.0440169247,2. 0957771476|H,0.115550158,-2.8903339063,-0.814126254|H,-1.4470138105,0. 5227152662,-0.5687995843|H,-0.1187575497,-0.4022316277,-1.3758405211|H ,1.4177926793,0.0777384267,0.1123431256|H,0.3422500651,1.0822158252,1. 1636590656||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=9. 726e-009|RMSF=2.558e-005|Dipole=0.0437073,-0.0058935,-0.0440424|Quadru pole=-1.1201476,2.0354102,-0.9152627,-1.0192458,-3.064106,-1.0281849|P G=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:37:17 2015. 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=2,75=-5,116=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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.630981446,-2.7143478573,-0.0619866615 C,0,-1.3844400283,-1.5583732257,-0.1283186401 C,0,-0.8515813278,-0.3707676468,-0.5909961995 C,0,0.6482300934,0.0981080227,0.8615988152 C,0,0.5633076731,-0.9492047505,1.758512427 C,0,0.8681738316,-2.2455481707,1.3911611453 H,0,-1.0584518088,-3.6034365059,0.3624210148 H,0,-2.2600004183,-1.5000778625,0.4950120741 H,0,-0.0640406347,-0.8127494153,2.6224677196 H,0,1.651486316,-2.4106807803,0.6748057394 H,0,0.729258811,-3.0440169247,2.0957771476 H,0,0.115550158,-2.8903339063,-0.814126254 H,0,-1.4470138105,0.5227152662,-0.5687995843 H,0,-0.1187575497,-0.4022316277,-1.3758405211 H,0,1.4177926793,0.0777384267,0.1123431256 H,0,0.3422500651,1.0822158252,1.1636590656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3793 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.646 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8486 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0619 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4036 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6885 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6731 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4621 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.377 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.633 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8583 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0852 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3888 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.689 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3862 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4029 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0705 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8474 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6415 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6865 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.681 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4404 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4531 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3888 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.394 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0723 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8483 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6486 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.68 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.792 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0334 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3858 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4015 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.951 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0367 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1632 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3465 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4087 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4647 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0256 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0914 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0352 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5255 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7649 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0275 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4129 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8829 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3797 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9394 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0147 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1131 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3882 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3519 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5203 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0215 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1482 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0204 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4783 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7584 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8148 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.438 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9888 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0132 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4401 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7338 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4539 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9961 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8368 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9756 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630981 -2.714348 -0.061987 2 6 0 -1.384440 -1.558373 -0.128319 3 6 0 -0.851581 -0.370768 -0.590996 4 6 0 0.648230 0.098108 0.861599 5 6 0 0.563308 -0.949205 1.758512 6 6 0 0.868174 -2.245548 1.391161 7 1 0 -1.058452 -3.603437 0.362421 8 1 0 -2.260000 -1.500078 0.495012 9 1 0 -0.064041 -0.812749 2.622468 10 1 0 1.651486 -2.410681 0.674806 11 1 0 0.729259 -3.044017 2.095777 12 1 0 0.115550 -2.890334 -0.814126 13 1 0 -1.447014 0.522715 -0.568800 14 1 0 -0.118758 -0.402232 -1.375841 15 1 0 1.417793 0.077738 0.112343 16 1 0 0.342250 1.082216 1.163659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.412651 1.381454 0.000000 4 C 3.224795 2.802787 2.139932 0.000000 5 C 2.802904 2.779377 2.802979 1.381496 0.000000 6 C 2.139831 2.802730 3.225106 2.412786 1.381447 7 H 1.073933 2.128233 3.376677 4.106504 3.409417 8 H 2.106752 1.076358 2.106751 3.338621 3.141809 9 H 3.338232 3.141056 3.337951 2.106573 1.076385 10 H 2.417589 3.253965 3.468263 2.708401 2.120015 11 H 2.571941 3.409027 4.106588 3.376790 2.128268 12 H 1.074241 2.120005 2.708015 3.467360 3.253758 13 H 3.376588 2.128114 1.073939 2.572232 3.409446 14 H 2.708222 2.120124 1.074245 2.417591 3.254007 15 H 3.467508 3.253811 2.417830 1.074256 2.120054 16 H 4.106493 3.409307 2.572005 1.073933 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571780 0.000000 8 H 3.338305 2.425988 0.000000 9 H 2.106668 3.726204 3.133804 0.000000 10 H 1.074250 2.977250 4.020106 3.047918 0.000000 11 H 1.073934 2.552133 3.725838 2.425960 1.808529 12 H 2.417743 1.808607 3.047933 4.019800 2.192279 13 H 4.106680 4.247738 2.425765 3.725623 4.444330 14 H 3.468162 3.761953 3.047996 4.019700 3.372355 15 H 2.708342 4.443577 4.020212 3.047872 2.561876 16 H 3.376739 4.955733 3.726532 2.425714 3.762101 11 12 13 14 15 11 H 0.000000 12 H 2.977884 0.000000 13 H 4.955574 3.761741 0.000000 14 H 4.444130 2.561460 1.808620 0.000000 15 H 3.762107 3.370999 2.978099 2.192270 0.000000 16 H 4.247872 4.443442 2.552630 2.977444 1.808599 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 1.069352 1.206735 -0.178623 2 6 0 1.389583 0.000681 0.414051 3 6 0 1.070573 -1.205916 -0.178211 4 6 0 -1.069359 -1.206813 -0.178550 5 6 0 -1.389794 -0.000648 0.413916 6 6 0 -1.070479 1.205972 -0.178117 7 1 0 1.275202 2.124535 0.339643 8 1 0 1.567175 0.000943 1.475656 9 1 0 -1.566628 -0.001031 1.475676 10 1 0 -1.096893 1.280731 -1.249437 11 1 0 -1.276931 2.123362 0.340638 12 1 0 1.095385 1.280854 -1.249988 13 1 0 1.277359 -2.123203 0.340603 14 1 0 1.096810 -1.280605 -1.249535 15 1 0 -1.095460 -1.281144 -1.249914 16 1 0 -1.275270 -2.124509 0.339877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350003 3.7590439 2.3803836 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 228.8357994817 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\boat_2.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=4724547. 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) = -231.602802420 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.76D-12 3.71D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-14 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.74D-16 Solved reduced A of dimension 31 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= 1.63D+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=4700843. 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= 4.62D-02 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52289 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31350 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00489 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12985 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25784 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40834 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47397 1.61232 1.78596 Alpha virt. eigenvalues -- 1.84858 1.86664 1.97390 2.11078 2.63470 Alpha virt. eigenvalues -- 2.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342216 0.439210 -0.105846 -0.020016 -0.033014 0.081150 2 C 0.439210 5.282079 0.439225 -0.033010 -0.086082 -0.033011 3 C -0.105846 0.439225 5.342154 0.081163 -0.032998 -0.020007 4 C -0.020016 -0.033010 0.081163 5.342146 0.439260 -0.105812 5 C -0.033014 -0.086082 -0.032998 0.439260 5.282007 0.439235 6 C 0.081150 -0.033011 -0.020007 -0.105812 0.439235 5.342194 7 H 0.392455 -0.044217 0.003247 0.000120 0.000417 -0.009500 8 H -0.043437 0.407755 -0.043437 0.000474 -0.000294 0.000474 9 H 0.000475 -0.000292 0.000474 -0.043492 0.407753 -0.043474 10 H -0.016287 -0.000074 0.000332 0.000906 -0.054309 0.395179 11 H -0.009498 0.000417 0.000120 0.003246 -0.044208 0.392457 12 H 0.395211 -0.054318 0.000910 0.000333 -0.000075 -0.016286 13 H 0.003248 -0.044240 0.392461 -0.009485 0.000417 0.000120 14 H 0.000911 -0.054295 0.395204 -0.016289 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016282 0.395175 -0.054311 0.000910 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044217 0.003247 7 8 9 10 11 12 1 C 0.392455 -0.043437 0.000475 -0.016287 -0.009498 0.395211 2 C -0.044217 0.407755 -0.000292 -0.000074 0.000417 -0.054318 3 C 0.003247 -0.043437 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043492 0.000906 0.003246 0.000333 5 C 0.000417 -0.000294 0.407753 -0.054309 -0.044208 -0.000075 6 C -0.009500 0.000474 -0.043474 0.395179 0.392457 -0.016286 7 H 0.468316 -0.002366 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002366 0.469643 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469811 0.002375 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477456 -0.023492 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023492 0.468327 0.000227 12 H -0.023479 0.002372 -0.000006 -0.001576 0.000227 0.477407 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002375 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000911 0.000333 0.000120 2 C -0.044240 -0.054295 -0.000074 0.000417 3 C 0.392461 0.395204 -0.016282 -0.009498 4 C -0.009485 -0.016289 0.395175 0.392457 5 C 0.000417 -0.000076 -0.054311 -0.044217 6 C 0.000120 0.000332 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023479 0.000227 -0.000081 14 H -0.023479 0.477381 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477473 -0.023486 16 H -0.000081 0.000226 -0.023486 0.468328 Mulliken charges: 1 1 C -0.427231 2 C -0.219490 3 C -0.427223 4 C -0.427177 5 C -0.219505 6 C -0.427209 7 H 0.214961 8 H 0.208797 9 H 0.208719 10 H 0.217626 11 H 0.214954 12 H 0.217638 13 H 0.214934 14 H 0.217651 15 H 0.217598 16 H 0.214957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005367 2 C -0.010693 3 C 0.005363 4 C 0.005378 5 C -0.010787 6 C 0.005371 APT charges: 1 1 C 0.064274 2 C -0.168823 3 C 0.064279 4 C 0.064510 5 C -0.169037 6 C 0.064466 7 H 0.004973 8 H 0.022935 9 H 0.022884 10 H 0.003673 11 H 0.004926 12 H 0.003700 13 H 0.004927 14 H 0.003725 15 H 0.003654 16 H 0.004934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072947 2 C -0.145888 3 C 0.072931 4 C 0.073098 5 C -0.146153 6 C 0.073066 Electronic spatial extent (au): = 587.7677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7152 ZZ= -36.1429 XY= -0.0040 XZ= 0.0016 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1788 ZZ= 2.7510 XY= -0.0040 XZ= 0.0016 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0105 YYY= 0.0029 ZZZ= -1.4124 XYY= 0.0004 XXY= -0.0018 XXZ= 2.2466 XZZ= 0.0036 YZZ= -0.0008 YYZ= 1.4207 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1413 YYYY= -307.7574 ZZZZ= -89.1454 XXXY= -0.0284 XXXZ= 0.0116 YYYX= -0.0078 YYYZ= 0.0002 ZZZX= 0.0041 ZZZY= -0.0001 XXYY= -116.4641 XXZZ= -75.9929 YYZZ= -68.2332 XXYZ= -0.0019 YYXZ= 0.0002 ZZXY= -0.0032 N-N= 2.288357994817D+02 E-N=-9.960172393591D+02 KE= 2.312135961300D+02 Exact polarizability: 63.741 -0.007 74.235 0.000 0.000 50.335 Approx polarizability: 59.553 -0.009 74.156 0.000 0.000 47.597 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 --- -840.0718 -2.5255 -1.4566 0.0007 0.0007 0.0010 Low frequencies --- 3.7189 155.3216 382.0890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2479818 1.1574558 0.3270807 Diagonal vibrational hyperpolarizability: -0.0410262 0.0042478 0.5234339 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 -- -840.0718 155.3216 382.0890 Red. masses -- 8.4538 2.2249 5.3927 Frc consts -- 3.5151 0.0316 0.4639 IR Inten -- 1.6211 0.0000 0.0610 Raman Activ -- 27.0240 0.1939 42.0616 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2501 441.8969 459.3140 Red. masses -- 4.5464 2.1411 2.1516 Frc consts -- 0.4185 0.2463 0.2674 IR Inten -- 0.0000 12.2137 0.0162 Raman Activ -- 21.0793 18.1832 1.7816 Depolar (P) -- 0.7500 0.7500 0.1191 Depolar (U) -- 0.8571 0.8571 0.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.12 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.17 0.23 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.16 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.19 0.18 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.11 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.19 -0.18 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.17 -0.23 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.16 7 8 9 A A A Frequencies -- 459.8358 494.2576 858.5289 Red. masses -- 1.7195 1.8142 1.4369 Frc consts -- 0.2142 0.2611 0.6240 IR Inten -- 2.7626 0.0412 0.1261 Raman Activ -- 0.6444 8.1967 5.1420 Depolar (P) -- 0.7359 0.1992 0.7301 Depolar (U) -- 0.8479 0.3323 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.10 0.00 0.11 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.16 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.10 0.35 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.10 -0.35 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4507 872.1079 886.0787 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5562 0.6533 0.5034 IR Inten -- 15.9099 71.8681 7.3983 Raman Activ -- 1.1356 6.2432 0.6250 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2628 1085.2471 1105.8154 Red. masses -- 1.2296 1.0423 1.8282 Frc consts -- 0.6975 0.7232 1.3172 IR Inten -- 0.0000 0.0000 2.6502 Raman Activ -- 0.7799 3.8317 7.1509 Depolar (P) -- 0.7500 0.7500 0.0476 Depolar (U) -- 0.8571 0.8571 0.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2998 1131.1219 1160.7088 Red. masses -- 1.0766 1.9133 1.2594 Frc consts -- 0.7947 1.4423 0.9997 IR Inten -- 0.2042 26.4544 0.1531 Raman Activ -- 0.0001 0.1135 19.2942 Depolar (P) -- 0.7401 0.7500 0.3202 Depolar (U) -- 0.8506 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5754 1188.2279 1198.1934 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5121 0.0000 0.0000 Raman Activ -- 2.9784 5.4168 6.9372 Depolar (P) -- 0.7500 0.1495 0.7500 Depolar (U) -- 0.8571 0.2601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5132 1396.4911 1403.1238 Red. masses -- 1.2707 1.4488 2.0929 Frc consts -- 1.1116 1.6647 2.4277 IR Inten -- 20.3748 3.5375 2.1048 Raman Activ -- 3.2410 7.0449 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6790 1423.5251 1582.9815 Red. masses -- 1.8758 1.3469 1.3353 Frc consts -- 2.2212 1.6081 1.9714 IR Inten -- 0.1060 0.0001 10.4153 Raman Activ -- 9.9382 8.8589 0.0174 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7410 1671.4428 1687.0638 Red. masses -- 1.1984 1.2690 1.4919 Frc consts -- 1.8069 2.0888 2.5017 IR Inten -- 0.0000 0.5770 0.4402 Raman Activ -- 9.3352 3.5422 22.8452 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.04 0.19 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.08 -0.25 -0.04 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.04 0.19 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.25 -0.04 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.11 -0.34 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.40 0.07 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.40 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.11 -0.34 31 32 33 A A A Frequencies -- 1687.1665 1747.5240 3302.0146 Red. masses -- 1.2502 2.8538 1.0709 Frc consts -- 2.0967 5.1348 6.8794 IR Inten -- 8.0892 0.0000 0.3881 Raman Activ -- 11.1163 22.2026 20.6282 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.00 0.17 -0.38 -0.01 0.00 0.20 0.04 0.21 0.12 8 1 0.00 -0.05 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.52 9 1 0.00 -0.05 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.55 10 1 -0.08 0.38 0.07 -0.01 0.30 0.08 0.00 -0.01 0.18 11 1 0.00 0.17 -0.38 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.08 0.38 0.07 -0.01 -0.30 -0.07 0.00 0.01 -0.18 13 1 -0.02 -0.14 -0.27 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.05 -0.25 0.05 0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.05 -0.25 0.05 0.01 0.30 -0.07 0.00 0.01 0.20 16 1 0.02 -0.14 -0.27 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8390 3307.3170 3308.9602 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9700 6.9381 IR Inten -- 0.0009 27.4367 31.0922 Raman Activ -- 26.9725 77.3728 2.3903 Depolar (P) -- 0.7500 0.7014 0.7495 Depolar (U) -- 0.8571 0.8245 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.04 -0.16 -0.10 0.03 0.16 0.09 8 1 0.00 0.00 -0.01 0.11 0.00 0.63 0.08 0.00 0.44 9 1 0.00 0.00 0.01 -0.11 0.00 0.65 0.06 0.00 -0.38 10 1 0.00 -0.02 0.39 0.00 0.00 0.04 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.14 -0.08 0.03 -0.18 -0.11 12 1 0.00 0.02 -0.39 0.00 0.00 0.08 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.15 -0.04 0.16 -0.10 0.03 -0.16 0.09 14 1 0.00 0.02 0.39 0.00 0.00 0.08 0.00 -0.02 -0.34 15 1 0.00 -0.02 -0.39 0.00 0.00 0.04 0.00 0.02 0.35 16 1 -0.05 -0.26 0.15 0.03 0.14 -0.08 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.4751 3324.6118 3379.7714 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9234 1.1102 0.0001 Raman Activ -- 0.2742 361.8897 23.5108 Depolar (P) -- 0.7332 0.0785 0.7500 Depolar (U) -- 0.8461 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8731 3396.8114 3403.6384 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5796 12.5649 40.0950 Raman Activ -- 36.0584 92.0245 97.8118 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - 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 -- 397.95834 480.10644 758.17243 X 1.00000 -0.00021 0.00001 Y 0.00021 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18041 0.11424 Rotational constants (GHZ): 4.53500 3.75904 2.38038 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.1 (Joules/Mol) 95.30261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.74 568.68 635.79 660.85 (Kelvin) 661.60 711.13 1235.23 1245.19 1254.77 1274.87 1411.82 1561.43 1591.02 1610.42 1627.43 1670.00 1672.68 1709.59 1723.93 1753.17 2009.24 2018.78 2039.72 2048.13 2277.55 2301.67 2404.83 2427.31 2427.45 2514.29 4750.86 4752.04 4758.49 4760.85 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.939 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257329D-56 -56.589512 -130.302166 Total V=0 0.185227D+14 13.267705 30.550020 Vib (Bot) 0.646209D-69 -69.189627 -159.315004 Vib (Bot) 1 0.130344D+01 0.115091 0.265007 Vib (Bot) 2 0.472511D+00 -0.325588 -0.749695 Vib (Bot) 3 0.452508D+00 -0.344374 -0.792950 Vib (Bot) 4 0.390611D+00 -0.408255 -0.940043 Vib (Bot) 5 0.370519D+00 -0.431190 -0.992851 Vib (Bot) 6 0.369939D+00 -0.431870 -0.994417 Vib (Bot) 7 0.334216D+00 -0.475973 -1.095968 Vib (V=0) 0.465146D+01 0.667590 1.537182 Vib (V=0) 1 0.189605D+01 0.277850 0.639773 Vib (V=0) 2 0.118794D+01 0.074796 0.172224 Vib (V=0) 3 0.117436D+01 0.069802 0.160725 Vib (V=0) 4 0.113449D+01 0.054801 0.126183 Vib (V=0) 5 0.112232D+01 0.050117 0.115399 Vib (V=0) 6 0.112198D+01 0.049984 0.115092 Vib (V=0) 7 0.110142D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136244D+06 5.134318 11.822204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020045 0.000002906 0.000042768 2 6 0.000001975 -0.000026276 -0.000119752 3 6 -0.000028732 0.000000821 0.000045537 4 6 0.000028379 -0.000030197 0.000036167 5 6 -0.000042688 0.000046360 -0.000021535 6 6 0.000033032 -0.000003767 -0.000015433 7 1 -0.000008519 0.000000813 -0.000005861 8 1 0.000016124 0.000006369 0.000020872 9 1 0.000023397 -0.000009970 0.000008403 10 1 0.000002914 -0.000001186 -0.000001633 11 1 -0.000006972 0.000012987 0.000012736 12 1 0.000003775 -0.000004681 -0.000000233 13 1 0.000013419 0.000008175 0.000000152 14 1 -0.000007065 -0.000006891 -0.000001931 15 1 -0.000005036 0.000006564 -0.000002011 16 1 -0.000003959 -0.000002028 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119752 RMS 0.000025581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041036 RMS 0.000009973 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 --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10156 0.13075 0.13196 Eigenvalues --- 0.14244 0.16303 0.22104 0.38559 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48017 Eigenvalues --- 0.48499 0.57775 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R1 R5 1 0.55522 -0.55517 -0.15002 0.14999 -0.14999 R13 D41 D21 D6 D34 1 0.14998 0.11745 -0.11744 -0.11741 0.11738 Angle between quadratic step and forces= 58.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031815 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00001 0.00000 0.00001 0.00001 2.61055 R2 4.04370 0.00002 0.00000 0.00029 0.00029 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R6 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R7 4.04389 0.00002 0.00000 0.00010 0.00010 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61065 -0.00004 0.00000 -0.00010 -0.00010 2.61055 R11 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00001 0.00000 0.00000 0.00000 2.61055 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80431 -0.00001 0.00000 0.00011 0.00011 1.80442 A2 2.08822 0.00000 0.00000 -0.00012 -0.00012 2.08810 A3 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A4 1.76386 0.00002 0.00000 0.00020 0.00020 1.76406 A5 1.59529 -0.00001 0.00000 -0.00017 -0.00017 1.59512 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12360 0.00002 0.00000 0.00019 0.00019 2.12379 A8 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A9 2.05010 -0.00001 0.00000 -0.00021 -0.00021 2.04989 A10 1.80427 0.00001 0.00000 0.00015 0.00015 1.80442 A11 2.08799 0.00001 0.00000 0.00011 0.00011 2.08810 A12 2.07447 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A13 1.76427 -0.00001 0.00000 -0.00021 -0.00021 1.76406 A14 1.59504 0.00000 0.00000 0.00009 0.00009 1.59512 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59528 -0.00001 0.00000 -0.00016 -0.00016 1.59512 A18 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A19 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A20 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12373 0.00001 0.00000 0.00006 0.00006 2.12379 A23 2.04972 0.00001 0.00000 0.00017 0.00017 2.04989 A24 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A25 1.80447 0.00000 0.00000 -0.00006 -0.00006 1.80442 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76405 0.00001 0.00000 0.00001 0.00001 1.76406 A28 2.07429 0.00001 0.00000 0.00009 0.00009 2.07439 A29 2.08826 -0.00002 0.00000 -0.00016 -0.00016 2.08810 A30 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 D1 1.13083 -0.00003 0.00000 -0.00068 -0.00068 1.13015 D2 -1.63809 0.00000 0.00000 0.00008 0.00008 -1.63801 D3 3.07236 -0.00001 0.00000 -0.00042 -0.00042 3.07194 D4 0.30344 0.00001 0.00000 0.00035 0.00035 0.30379 D5 -0.60042 -0.00001 0.00000 -0.00058 -0.00058 -0.60100 D6 2.91384 0.00001 0.00000 0.00019 0.00019 2.91404 D7 -0.00064 0.00001 0.00000 0.00064 0.00064 0.00000 D8 -2.09724 0.00000 0.00000 0.00055 0.00055 -2.09669 D9 2.17026 0.00000 0.00000 0.00044 0.00044 2.17070 D10 -2.17134 0.00001 0.00000 0.00064 0.00064 -2.17070 D11 2.01524 0.00000 0.00000 0.00056 0.00056 2.01580 D12 -0.00045 -0.00001 0.00000 0.00045 0.00045 0.00000 D13 2.09599 0.00001 0.00000 0.00070 0.00070 2.09669 D14 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D15 -2.01630 -0.00001 0.00000 0.00050 0.00050 -2.01580 D16 -1.13036 0.00002 0.00000 0.00021 0.00021 -1.13015 D17 -3.07226 0.00002 0.00000 0.00032 0.00032 -3.07194 D18 0.60062 0.00002 0.00000 0.00038 0.00038 0.60100 D19 1.63857 -0.00001 0.00000 -0.00056 -0.00056 1.63801 D20 -0.30333 -0.00001 0.00000 -0.00046 -0.00046 -0.30379 D21 -2.91364 -0.00001 0.00000 -0.00039 -0.00039 -2.91404 D22 -0.00026 -0.00001 0.00000 0.00026 0.00026 0.00000 D23 2.09637 0.00000 0.00000 0.00032 0.00032 2.09669 D24 -2.17098 -0.00001 0.00000 0.00028 0.00028 -2.17070 D25 2.17035 0.00000 0.00000 0.00035 0.00035 2.17070 D26 -2.01621 0.00001 0.00000 0.00041 0.00041 -2.01580 D27 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D28 -2.09698 0.00000 0.00000 0.00029 0.00029 -2.09669 D29 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D30 2.01548 0.00000 0.00000 0.00032 0.00032 2.01580 D31 1.13025 0.00000 0.00000 -0.00010 -0.00010 1.13015 D32 -1.63738 -0.00001 0.00000 -0.00063 -0.00063 -1.63801 D33 -0.60106 0.00000 0.00000 0.00006 0.00006 -0.60100 D34 2.91450 0.00000 0.00000 -0.00047 -0.00047 2.91404 D35 3.07201 0.00000 0.00000 -0.00007 -0.00007 3.07194 D36 0.30439 -0.00001 0.00000 -0.00060 -0.00060 0.30379 D37 -1.12982 0.00000 0.00000 -0.00033 -0.00033 -1.13015 D38 0.60133 0.00000 0.00000 -0.00034 -0.00034 0.60100 D39 -3.07171 -0.00001 0.00000 -0.00023 -0.00023 -3.07194 D40 1.63776 0.00001 0.00000 0.00024 0.00024 1.63801 D41 -2.91427 0.00001 0.00000 0.00024 0.00024 -2.91403 D42 -0.30413 0.00000 0.00000 0.00034 0.00034 -0.30379 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-7.033098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3793 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.646 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8486 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0619 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4036 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6731 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4621 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.377 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.633 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8583 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0852 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3888 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.689 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3862 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4029 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0705 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8474 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6415 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6865 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.681 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4404 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4531 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3888 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.394 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0723 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8483 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6486 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.68 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.792 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0334 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3858 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4015 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.951 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0367 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1632 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3465 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4087 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4647 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0256 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0914 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0352 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5255 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7649 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0275 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4129 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8829 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3797 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9394 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0147 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1131 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3882 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3519 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5203 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0215 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1482 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0204 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4783 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7584 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8148 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.438 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9888 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0132 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4401 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7338 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4539 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9961 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8368 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9756 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.630981446,-2.7143478573,-0.0619866615|C,-1 .3844400283,-1.5583732257,-0.1283186401|C,-0.8515813278,-0.3707676468, -0.5909961995|C,0.6482300934,0.0981080227,0.8615988152|C,0.5633076731, -0.9492047505,1.758512427|C,0.8681738316,-2.2455481707,1.3911611453|H, -1.0584518088,-3.6034365059,0.3624210148|H,-2.2600004183,-1.5000778625 ,0.4950120741|H,-0.0640406347,-0.8127494153,2.6224677196|H,1.651486316 ,-2.4106807803,0.6748057394|H,0.729258811,-3.0440169247,2.0957771476|H ,0.115550158,-2.8903339063,-0.814126254|H,-1.4470138105,0.5227152662,- 0.5687995843|H,-0.1187575497,-0.4022316277,-1.3758405211|H,1.417792679 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:37:24 2015.