Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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=1/1,2,3; 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; ------- DA_TS_2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11035 1.64351 -0.96356 C 0.11035 0.83196 0.10255 C 0.11035 -0.63947 0.10255 C 0.11035 -1.45101 -0.96356 C 2.08965 -0.576 -1.35942 C 2.08965 0.70563 -1.096 H 0.11035 2.72319 -0.8481 H 0.11035 1.26795 -1.98385 H 0.11035 1.28989 1.09131 H 0.11035 -1.09739 1.09131 H 0.11035 -2.5307 -0.8481 H 0.11035 -1.07545 -1.98385 H 2.08965 -1.329 -0.57514 H 2.08965 -0.92914 -2.37106 H 2.08965 1.45862 -1.88028 H 2.08965 1.05876 -0.08436 Add virtual bond connecting atoms C5 and H12 Dist= 4.03D+00. Add virtual bond connecting atoms H13 and C4 Dist= 3.82D+00. Add virtual bond connecting atoms H14 and H12 Dist= 3.82D+00. Add virtual bond connecting atoms H15 and H8 Dist= 3.76D+00. Add virtual bond connecting atoms H16 and C2 Dist= 3.78D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49883 0.04782 -0.11064 C 0.66607 1.3061 -0.05758 C -0.66607 1.3061 0.05758 C -1.49883 0.04782 0.11064 C -0.69811 -1.19225 -0.31896 C 0.69811 -1.19225 0.31896 H 2.38622 0.16392 0.52708 H 1.88939 -0.09043 -1.1318 H 1.1993 2.25473 -0.11335 H -1.1993 2.25473 0.11335 H -1.88939 -0.09043 1.1318 H -2.38622 0.16392 -0.52708 H -1.24442 -2.10612 -0.05523 H -0.59232 -1.19213 -1.41292 H 1.24442 -2.10612 0.05523 H 0.59232 -1.19213 1.41292 Iteration 1 RMS(Cart)= 0.08610731 RMS(Int)= 0.78053754 Iteration 2 RMS(Cart)= 0.07105204 RMS(Int)= 0.77242111 Iteration 3 RMS(Cart)= 0.06806391 RMS(Int)= 0.77750260 Iteration 4 RMS(Cart)= 0.06160393 RMS(Int)= 0.79039383 Iteration 5 RMS(Cart)= 0.03917716 RMS(Int)= 0.80396849 Iteration 6 RMS(Cart)= 0.02195395 RMS(Int)= 0.80950084 Iteration 7 RMS(Cart)= 0.01723776 RMS(Int)= 0.80975652 Iteration 8 RMS(Cart)= 0.00560674 RMS(Int)= 0.81049558 Iteration 9 RMS(Cart)= 0.00192755 RMS(Int)= 0.81087054 Iteration 10 RMS(Cart)= 0.00069855 RMS(Int)= 0.81103703 Iteration 11 RMS(Cart)= 0.00026039 RMS(Int)= 0.81110677 Iteration 12 RMS(Cart)= 0.00009858 RMS(Int)= 0.81113523 Iteration 13 RMS(Cart)= 0.00003771 RMS(Int)= 0.81114668 Iteration 14 RMS(Cart)= 0.00001453 RMS(Int)= 0.81115125 Iteration 15 RMS(Cart)= 0.00000563 RMS(Int)= 0.81115306 Iteration 16 RMS(Cart)= 0.00000219 RMS(Int)= 0.81115377 Iteration 17 RMS(Cart)= 0.00000085 RMS(Int)= 0.81115405 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.81115416 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.81115420 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.81115422 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.81115423 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.81115423 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81115423 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81115423 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81115423 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81115423 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5319 2.6889 0.1606 0.1570 0.9775 2 4.1466 3.5347 -0.6207 -0.6119 0.9859 3 2.0519 2.0643 0.0124 0.0124 1.0000 4 2.0545 2.0600 0.0140 0.0055 0.3908 5 2.7806 2.6283 -0.1269 -0.1523 1.1997 6 2.0591 2.0591 0.0000 0.0000 7 3.7814 4.5701 0.8493 0.7888 0.9288 8 2.5319 2.7148 0.1606 0.1829 1.1385 9 2.0591 2.0591 0.0000 0.0000 10 4.1574 3.6302 -0.6261 -0.5272 0.8420 11 2.0519 2.0672 0.0153 0.0153 1.0000 12 2.0545 1.9759 0.0111 -0.0786 -7.1085 13 3.8187 4.0068 0.1460 0.1881 1.2885 14 2.4726 2.7039 0.2141 0.2314 1.0804 15 4.0340 4.1585 0.0384 0.1245 3.2401 16 2.0546 1.9555 0.0091 -0.0991 17 2.0248 2.0366 0.0260 0.0118 0.4526 18 2.0546 2.0506 0.0091 -0.0040 19 2.0248 2.0597 0.0260 0.0349 1.3390 20 3.7628 4.1743 0.4114 0.4116 1.0005 21 3.8213 4.1393 0.3731 0.3181 0.8526 22 1.3583 1.6291 0.2985 0.2707 0.9069 23 2.1149 2.0358 -0.1002 -0.0791 0.7894 24 2.1383 2.1691 -0.1142 0.0309 -0.2704 25 2.0169 2.0102 -0.0476 -0.0067 0.1404 26 1.3651 1.5893 0.2776 0.2243 0.8080 27 2.0300 1.9390 -0.0956 -0.0910 0.9519 28 2.2214 2.2690 -0.0326 0.0476 -1.4592 29 2.0572 1.9699 -0.0077 -0.0873 30 1.4273 1.1397 -0.3063 -0.2877 0.9390 31 2.0045 2.0441 0.0403 0.0396 0.9813 32 1.6844 1.5871 -0.0913 -0.0973 1.0652 33 1.6079 2.0362 0.4355 0.4283 0.9834 34 2.2214 2.3331 -0.0326 0.1117 -3.4241 35 2.0045 1.9607 0.0403 -0.0438 -1.0873 36 2.0572 1.9854 -0.0077 -0.0718 37 1.4729 1.7392 0.2412 0.2663 1.1041 38 2.1149 2.0411 -0.1025 -0.0738 0.7200 39 2.1383 2.1368 -0.1119 -0.0015 0.0134 40 1.3801 1.9889 0.5255 0.6088 1.1586 41 1.9983 1.9495 -0.0391 -0.0488 1.2501 42 1.2595 1.5855 0.3310 0.3259 0.9846 43 2.0300 1.9310 -0.0956 -0.0991 1.0360 44 1.6104 1.4410 -0.0259 -0.1694 6.5489 45 1.7310 1.7843 -0.0024 0.0533 46 1.9320 1.9964 0.0023 0.0645 47 1.1535 1.5040 0.3850 0.3504 0.9102 48 1.6096 1.8084 0.1478 0.1988 1.3454 49 1.8630 2.2503 0.2746 0.3873 1.4104 50 2.1331 2.0436 -0.1007 -0.0895 0.8884 51 2.1094 2.0019 -0.1032 -0.1074 1.0412 52 1.6198 1.7063 0.0538 0.0865 1.6080 53 2.0407 2.0329 -0.0892 -0.0078 0.0876 54 2.0162 1.9945 -0.0398 -0.0217 0.5443 55 1.3156 1.6137 0.3040 0.2982 0.9809 56 1.3716 1.6470 0.2668 0.2754 1.0324 57 2.1331 2.0089 -0.1007 -0.1243 1.2336 58 2.1094 2.0807 -0.1032 -0.0287 0.2781 59 2.0407 2.0213 -0.0892 -0.0194 0.2174 60 1.4888 1.3152 -0.1886 -0.1736 0.9202 61 1.3759 1.0611 -0.3251 -0.3148 0.9684 62 1.7769 1.5567 -0.3342 -0.2203 0.6591 63 1.4738 1.1290 -0.3743 -0.3448 0.9210 64 1.5420 1.2974 -0.2146 -0.2446 1.1400 65 1.6217 1.3405 -0.2913 -0.2811 0.9650 66 -1.1752 -0.7523 0.4670 0.4229 0.9056 67 1.9664 2.3674 0.4647 0.4011 0.8631 68 3.1416 -2.8536 -2.7612 -5.9952 2.1713 69 0.0000 0.2661 0.3781 0.2661 0.7038 70 -1.5368 -1.6539 -0.0524 -0.1171 2.2347 71 0.0000 0.8808 0.9466 0.8808 0.9304 72 3.1416 -2.2827 -2.1973 -5.4243 2.4686 73 1.6048 2.0805 0.5138 0.4757 0.9258 74 1.1724 1.1144 -0.2010 -0.0579 0.2882 75 -3.0325 -3.0914 2.9744 -0.0589 -0.0198 76 -0.9030 -1.0646 -0.2120 -0.1616 0.7620 77 -3.0350 -3.0467 2.9704 -0.0117 -0.0039 78 -0.9567 -0.9694 -0.1374 -0.0127 0.0924 79 1.1728 1.0574 -0.1822 -0.1154 0.6331 80 -1.0504 -1.0573 -0.1539 -0.0069 0.0450 81 1.0280 1.0201 -0.1202 -0.0079 0.0658 82 -3.1258 3.0469 2.9766 6.1726 2.0737 83 -1.6430 -2.1010 -0.4272 -0.4580 1.0721 84 1.4986 1.6054 0.1150 0.1068 0.9281 85 0.0000 0.0156 -0.0150 0.0156 -1.0387 86 3.1416 3.0531 -0.0126 -0.0885 7.0361 87 3.1416 -3.1034 -0.0126 -6.2450 496.6063 88 0.0000 -0.0658 -0.0102 -0.0658 6.4792 89 -1.4766 -0.9943 0.4666 0.4823 1.0338 90 1.6649 2.0432 0.4690 0.3783 0.8066 91 -0.9876 -0.8652 0.0930 0.1223 1.3161 92 1.2261 1.4813 0.2580 0.2552 0.9890 93 -3.0446 -2.6863 0.4341 0.3583 0.8256 94 1.1291 0.4403 -0.6851 -0.6887 1.0053 95 3.1416 2.5430 -0.6241 -0.5986 0.9591 96 0.0000 -1.2565 -1.1904 -1.2565 1.0555 97 1.6405 0.9051 -0.8594 -0.7354 0.8557 98 -2.0125 -2.5961 2.4541 -0.5836 -0.2378 99 0.0000 -0.4935 -0.6265 -0.4935 0.7877 100 3.1416 1.9903 -1.1927 -1.1513 0.9653 101 -1.5011 -2.1314 2.2798 -0.6303 -0.2765 102 -0.6884 0.0812 0.7294 0.7697 1.0551 103 1.3558 2.1422 0.7802 0.7864 1.0079 104 -2.8577 -2.1107 0.7653 0.7470 0.9761 105 -2.8141 -2.0868 0.7280 0.7273 0.9991 106 -0.7699 -0.0258 0.7787 0.7440 0.9554 107 1.2998 2.0045 0.7638 0.7047 0.9226 108 1.5245 2.2301 0.6907 0.7056 1.0216 109 -2.7144 -1.9920 0.7415 0.7224 0.9742 110 -0.6447 0.0383 0.7266 0.6830 0.9401 111 1.2379 1.7803 0.4608 0.5424 1.1771 112 1.5690 1.7620 0.1180 0.1930 1.6353 113 -1.9037 -1.9830 -0.0830 -0.0793 0.9549 114 -1.5726 -2.0013 -0.4258 -0.4287 1.0068 115 -0.2079 -0.4720 -0.1304 -0.2641 2.0261 116 0.1232 -0.4904 -0.4731 -0.6135 1.2968 117 -1.7106 -1.1371 0.6937 0.5735 0.8267 118 2.4550 3.1174 -2.4339 0.6624 -0.2721 119 0.4110 1.2046 0.8096 0.7936 0.9803 120 -0.3074 -0.8249 -0.3744 -0.5175 1.3819 121 -1.8484 -2.6621 2.4671 -0.8137 -0.3298 122 1.2932 1.1013 -0.1254 -0.1919 1.5310 123 -1.3181 -2.1583 -0.8561 -0.8402 0.9814 124 1.8235 1.6051 -0.3070 -0.2184 0.7114 125 -1.6006 -2.5458 2.3432 -0.9451 -0.4033 126 3.1416 1.9002 -1.0985 -1.2414 1.1301 127 0.0000 -0.6196 -0.5493 -0.6196 1.1280 128 1.5409 1.2615 -0.2492 -0.2794 1.1213 129 0.0000 -0.5757 -0.5493 -0.5757 1.0481 130 3.1416 -3.0955 -0.0001 -6.2371 131 -1.7910 -1.1821 0.7288 0.6089 0.8354 132 0.3889 1.1654 0.8211 0.7765 0.9457 133 1.7493 2.0159 0.1997 0.2667 1.3355 134 -0.2025 -0.4529 -0.1338 -0.2504 1.8722 135 -1.3923 -1.8031 -0.3370 -0.4108 1.2189 136 1.4655 1.6134 0.1697 0.1479 0.8719 137 -1.6761 -2.1284 -0.3671 -0.4522 1.2320 138 -1.4324 -1.5562 -0.0556 -0.1238 2.2280 139 1.7092 2.2115 0.4718 0.5023 1.0646 140 1.1133 0.8847 -0.2992 -0.2286 0.7640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4229 1.3398 1.5098 estimate D2E/DX2 ! ! R2 R(1,6) 1.8705 2.1943 1.5374 estimate D2E/DX2 ! ! R3 R(1,7) 1.0924 1.0858 1.0989 estimate D2E/DX2 ! ! R4 R(1,8) 1.0901 1.0872 1.102 estimate D2E/DX2 ! ! R5 R(2,3) 1.3909 1.4714 1.3371 estimate D2E/DX2 ! ! R6 R(2,9) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R7 R(2,16) 2.4184 2.001 2.8998 estimate D2E/DX2 ! ! R8 R(3,4) 1.4366 1.3398 1.5098 estimate D2E/DX2 ! ! R9 R(3,10) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R10 R(4,5) 1.921 2.2 1.5374 estimate D2E/DX2 ! ! R11 R(4,11) 1.0939 1.0858 1.102 estimate D2E/DX2 ! ! R12 R(4,12) 1.0456 1.0872 1.0989 estimate D2E/DX2 ! ! R13 R(4,13) 2.1203 2.0207 2.1752 estimate D2E/DX2 ! ! R14 R(5,6) 1.4309 1.3084 1.535 estimate D2E/DX2 ! ! R15 R(5,12) 2.2006 2.1347 2.1754 estimate D2E/DX2 ! ! R16 R(5,13) 1.0348 1.0872 1.0969 estimate D2E/DX2 ! ! R17 R(5,14) 1.0777 1.0715 1.0991 estimate D2E/DX2 ! ! R18 R(6,15) 1.0851 1.0872 1.0969 estimate D2E/DX2 ! ! R19 R(6,16) 1.09 1.0715 1.0991 estimate D2E/DX2 ! ! R20 R(8,15) 2.209 1.9912 2.4265 estimate D2E/DX2 ! ! R21 R(12,14) 2.1904 2.0221 2.417 estimate D2E/DX2 ! ! A1 A(2,1,6) 93.3384 77.8271 112.0327 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.6425 121.1749 109.6914 estimate D2E/DX2 ! ! A3 A(2,1,8) 124.2821 122.5128 109.4263 estimate D2E/DX2 ! ! A4 A(6,1,7) 115.1742 115.5575 110.0988 estimate D2E/DX2 ! ! A5 A(6,1,8) 91.0625 78.2123 110.0191 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.0972 116.3122 105.3556 estimate D2E/DX2 ! ! A7 A(1,2,3) 130.006 127.279 123.5415 estimate D2E/DX2 ! ! A8 A(1,2,9) 112.867 117.871 116.9893 estimate D2E/DX2 ! ! A9 A(1,2,16) 65.298 81.78 46.6754 estimate D2E/DX2 ! ! A10 A(3,2,9) 117.1162 114.85 119.4687 estimate D2E/DX2 ! ! A11 A(3,2,16) 90.9342 96.508 86.0429 estimate D2E/DX2 ! ! A12 A(9,2,16) 116.6676 92.1278 142.0376 estimate D2E/DX2 ! ! A13 A(2,3,4) 133.6779 127.279 123.5415 estimate D2E/DX2 ! ! A14 A(2,3,10) 112.3391 114.85 119.4687 estimate D2E/DX2 ! ! A15 A(4,3,10) 113.7563 117.871 116.9893 estimate D2E/DX2 ! ! A16 A(3,4,5) 99.6514 84.3916 112.0327 estimate D2E/DX2 ! ! A17 A(3,4,11) 116.9451 121.1749 109.4263 estimate D2E/DX2 ! ! A18 A(3,4,12) 122.4268 122.5128 109.6914 estimate D2E/DX2 ! ! A19 A(3,4,13) 113.9576 79.0754 139.2916 estimate D2E/DX2 ! ! A20 A(5,4,11) 111.6972 114.4947 110.0191 estimate D2E/DX2 ! ! A21 A(5,4,12) 90.8399 72.1666 110.0988 estimate D2E/DX2 ! ! A22 A(11,4,12) 110.6369 116.3122 105.3556 estimate D2E/DX2 ! ! A23 A(11,4,13) 82.5654 92.2694 89.3059 estimate D2E/DX2 ! ! A24 A(12,4,13) 102.2333 99.1794 98.9057 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.3877 110.6929 110.9535 estimate D2E/DX2 ! ! A26 A(4,5,13) 86.17 66.0929 110.209 estimate D2E/DX2 ! ! A27 A(4,5,14) 103.6159 92.2239 109.1586 estimate D2E/DX2 ! ! A28 A(6,5,12) 128.933 106.7422 138.2096 estimate D2E/DX2 ! ! A29 A(6,5,13) 117.092 122.2192 110.6765 estimate D2E/DX2 ! ! A30 A(6,5,14) 114.7013 120.8575 109.032 estimate D2E/DX2 ! ! A31 A(12,5,13) 97.7618 92.8066 98.9696 estimate D2E/DX2 ! ! A32 A(13,5,14) 116.4754 116.9233 106.6991 estimate D2E/DX2 ! ! A33 A(1,6,5) 114.2771 115.5197 110.9535 estimate D2E/DX2 ! ! A34 A(1,6,15) 92.4601 75.3756 110.209 estimate D2E/DX2 ! ! A35 A(1,6,16) 94.3689 78.5887 109.1586 estimate D2E/DX2 ! ! A36 A(5,6,15) 115.0999 122.2192 110.6765 estimate D2E/DX2 ! ! A37 A(5,6,16) 119.213 120.8575 109.032 estimate D2E/DX2 ! ! A38 A(15,6,16) 115.8119 116.9233 106.6991 estimate D2E/DX2 ! ! A39 A(1,8,15) 75.3572 85.3027 63.6861 estimate D2E/DX2 ! ! A40 A(4,12,5) 60.7941 78.832 41.5808 estimate D2E/DX2 ! ! A41 A(4,12,14) 89.1911 101.8116 63.517 estimate D2E/DX2 ! ! A42 A(4,13,5) 64.6894 84.4429 41.5478 estimate D2E/DX2 ! ! A43 A(6,15,8) 74.3352 88.3496 63.7628 estimate D2E/DX2 ! ! A44 A(2,16,6) 76.8056 92.9139 59.5292 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -43.1047 -67.3364 -13.8199 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 135.6421 112.6636 165.9099 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -163.5008 180.0 -136.4063 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 15.246 0.0 43.3234 estimate D2E/DX2 ! ! D5 D(7,1,2,16) -94.7626 -88.054 -94.058 estimate D2E/DX2 ! ! D6 D(8,1,2,3) 50.464 0.0 108.4779 estimate D2E/DX2 ! ! D7 D(8,1,2,9) -130.7892 180.0 -71.7924 estimate D2E/DX2 ! ! D8 D(8,1,2,16) 119.2022 91.946 150.8262 estimate D2E/DX2 ! ! D9 D(2,1,6,5) 63.8525 67.1713 44.1411 estimate D2E/DX2 ! ! D10 D(2,1,6,15) -177.1248 -173.7499 167.0876 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -60.9971 -51.7402 -76.0379 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -174.5639 -173.8922 166.4958 estimate D2E/DX2 ! ! D13 D(7,1,6,15) -55.5412 -54.8134 -70.5577 estimate D2E/DX2 ! ! D14 D(7,1,6,16) 60.5865 67.1963 46.3168 estimate D2E/DX2 ! ! D15 D(8,1,6,5) -60.5779 -60.181 -77.8183 estimate D2E/DX2 ! ! D16 D(8,1,6,15) 58.4448 58.8978 45.1282 estimate D2E/DX2 ! ! D17 D(8,1,6,16) 174.5725 -179.0925 162.0027 estimate D2E/DX2 ! ! D18 D(2,1,8,15) -120.3796 -94.137 -143.0905 estimate D2E/DX2 ! ! D19 D(7,1,8,15) 91.9806 85.863 99.0458 estimate D2E/DX2 ! ! D20 D(1,2,3,4) 0.8921 0.0 -1.7176 estimate D2E/DX2 ! ! D21 D(1,2,3,10) 174.9304 180.0 178.559 estimate D2E/DX2 ! ! D22 D(9,2,3,4) -177.8106 180.0 178.559 estimate D2E/DX2 ! ! D23 D(9,2,3,10) -3.7722 0.0 -1.1644 estimate D2E/DX2 ! ! D24 D(16,2,3,4) -56.9698 -84.6054 -31.1389 estimate D2E/DX2 ! ! D25 D(16,2,3,10) 117.0685 95.3946 149.1377 estimate D2E/DX2 ! ! D26 D(1,2,16,6) -49.5739 -56.5839 -45.9314 estimate D2E/DX2 ! ! D27 D(3,2,16,6) 84.8702 70.2483 99.8184 estimate D2E/DX2 ! ! D28 D(9,2,16,6) -153.9108 -174.4427 -124.7037 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 25.2285 64.6905 -13.8199 estimate D2E/DX2 ! ! D30 D(2,3,4,11) 145.7009 180.0 108.4779 estimate D2E/DX2 ! ! D31 D(2,3,4,12) -71.9899 0.0 -136.4063 estimate D2E/DX2 ! ! D32 D(2,3,4,13) 51.8574 93.9935 -4.4891 estimate D2E/DX2 ! ! D33 D(10,3,4,5) -148.7466 -115.3095 165.9099 estimate D2E/DX2 ! ! D34 D(10,3,4,11) -28.2742 0.0 -71.7924 estimate D2E/DX2 ! ! D35 D(10,3,4,12) 114.0351 180.0 43.3234 estimate D2E/DX2 ! ! D36 D(10,3,4,13) -122.1177 -86.0065 175.2407 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 4.6529 -39.4449 44.1411 estimate D2E/DX2 ! ! D38 D(3,4,5,13) 122.7396 77.6826 167.0876 estimate D2E/DX2 ! ! D39 D(3,4,5,14) -120.932 -163.7332 -76.0379 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -119.5661 -161.2374 -77.8183 estimate D2E/DX2 ! ! D41 D(11,4,5,13) -1.4794 -44.1099 45.1282 estimate D2E/DX2 ! ! D42 D(11,4,5,14) 114.849 74.4743 162.0027 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 127.7782 87.3481 166.4958 estimate D2E/DX2 ! ! D44 D(12,4,5,13) -114.1352 -155.5244 -70.5577 estimate D2E/DX2 ! ! D45 D(12,4,5,14) 2.1933 -36.9402 46.3168 estimate D2E/DX2 ! ! D46 D(3,4,12,5) 102.0027 70.9257 123.7267 estimate D2E/DX2 ! ! D47 D(3,4,12,14) 100.954 89.8972 103.4197 estimate D2E/DX2 ! ! D48 D(11,4,12,5) -113.6166 -109.0743 -118.5884 estimate D2E/DX2 ! ! D49 D(11,4,12,14) -114.6653 -90.1028 -138.8954 estimate D2E/DX2 ! ! D50 D(13,4,12,5) -27.0463 -11.9133 -26.8513 estimate D2E/DX2 ! ! D51 D(13,4,12,14) -28.0951 7.0581 -47.1583 estimate D2E/DX2 ! ! D52 D(3,4,13,5) -65.1497 -98.0074 -18.5179 estimate D2E/DX2 ! ! D53 D(11,4,13,5) 178.6137 140.6622 -138.2473 estimate D2E/DX2 ! ! D54 D(12,4,13,5) 69.017 23.5478 116.3167 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -47.2613 -17.613 -60.5217 estimate D2E/DX2 ! ! D56 D(4,5,6,15) -152.5259 -105.9028 176.8021 estimate D2E/DX2 ! ! D57 D(4,5,6,16) 63.1011 74.0972 59.7326 estimate D2E/DX2 ! ! D58 D(12,5,6,15) -123.6613 -75.5216 -173.6289 estimate D2E/DX2 ! ! D59 D(12,5,6,16) 91.9657 104.4784 69.3016 estimate D2E/DX2 ! ! D60 D(13,5,6,1) -145.8614 -91.7102 176.8021 estimate D2E/DX2 ! ! D61 D(13,5,6,15) 108.874 180.0 54.1259 estimate D2E/DX2 ! ! D62 D(13,5,6,16) -35.499 0.0 -62.9436 estimate D2E/DX2 ! ! D63 D(14,5,6,1) 72.2795 88.2898 59.7326 estimate D2E/DX2 ! ! D64 D(14,5,6,15) -32.9851 0.0 -62.9436 estimate D2E/DX2 ! ! D65 D(14,5,6,16) -177.3582 180.0 179.9869 estimate D2E/DX2 ! ! D66 D(6,5,12,4) -67.7313 -102.6171 -19.1013 estimate D2E/DX2 ! ! D67 D(13,5,12,4) 66.7752 22.285 116.378 estimate D2E/DX2 ! ! D68 D(6,5,13,4) 115.505 100.2249 123.1085 estimate D2E/DX2 ! ! D69 D(12,5,13,4) -25.9496 -11.6018 -26.9291 estimate D2E/DX2 ! ! D70 D(14,5,13,4) -103.3111 -79.7751 -118.3946 estimate D2E/DX2 ! ! D71 D(5,6,15,8) 92.4395 83.9645 103.4059 estimate D2E/DX2 ! ! D72 D(16,6,15,8) -121.9464 -96.0355 -138.0972 estimate D2E/DX2 ! ! D73 D(5,6,16,2) -89.1615 -82.0695 -88.4357 estimate D2E/DX2 ! ! D74 D(15,6,16,2) 126.7095 97.9305 151.9976 estimate D2E/DX2 ! ! D75 D(1,8,15,6) 50.6874 63.7853 29.4982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422018 1.711801 -0.899262 2 6 0 -0.113212 0.818681 0.070575 3 6 0 -0.113267 -0.571819 0.101893 4 6 0 0.410911 -1.583914 -0.772602 5 6 0 1.822350 -0.585966 -1.610638 6 6 0 2.004863 0.733017 -1.086894 7 1 0 0.552339 2.751053 -0.588991 8 1 0 0.228812 1.643230 -1.969916 9 1 0 -0.570189 1.334497 0.914644 10 1 0 -0.528666 -0.965184 1.029285 11 1 0 0.785506 -2.498566 -0.303820 12 1 0 -0.014095 -1.794784 -1.704381 13 1 0 2.457768 -1.324008 -1.260881 14 1 0 1.572461 -0.623946 -2.658317 15 1 0 2.421663 1.451828 -1.784821 16 1 0 2.302124 0.855414 -0.045430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422926 0.000000 3 C 2.550247 1.390853 0.000000 4 C 3.298167 2.599638 1.436608 0.000000 5 C 2.783293 2.923339 2.584488 1.921032 0.000000 6 C 1.870461 2.415226 2.757224 2.829776 1.430851 7 H 1.092381 2.147567 3.458588 4.341158 3.713811 8 H 1.090107 2.227210 3.052189 3.446909 2.763651 9 H 2.101687 1.089654 2.122117 3.510909 3.973597 10 H 3.433561 2.067341 1.089654 2.124247 3.555316 11 H 4.267771 3.457166 2.164429 1.093923 2.537885 12 H 3.624162 3.160774 2.183599 1.045614 2.200582 13 H 3.673035 3.601920 3.005522 2.120281 1.034790 14 H 3.142214 3.517032 3.234680 2.413848 1.077738 15 H 2.202358 3.204521 3.752426 3.779344 2.131225 16 H 2.235448 2.418399 2.809415 3.171086 2.181200 6 7 8 9 10 6 C 0.000000 7 H 2.535785 0.000000 8 H 2.182333 1.799693 0.000000 9 H 3.316448 2.351089 3.009055 0.000000 10 H 3.712259 4.194973 4.046332 2.302911 0.000000 11 H 3.541633 5.262527 4.498918 4.244401 2.419809 12 H 3.293518 4.714825 3.456799 4.118365 2.902748 13 H 2.113467 4.548430 3.778290 4.579201 3.780529 14 H 2.120776 4.088200 2.723853 4.603531 4.257885 15 H 1.085133 2.571453 2.208957 4.031384 4.739786 16 H 1.089950 2.636410 2.936482 3.066178 3.533123 11 12 13 14 15 11 H 0.000000 12 H 1.759615 0.000000 13 H 2.256549 2.555079 0.000000 14 H 3.110813 2.190438 1.796297 0.000000 15 H 4.525040 4.059541 2.825080 2.406860 0.000000 16 H 3.689997 3.891085 2.500285 3.089999 1.842682 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 1.621536 -0.105121 0.397986 2 6 0 0.788651 -1.159725 -0.069809 3 6 0 -0.598259 -1.242279 -0.134129 4 6 0 -1.662823 -0.341361 0.210678 5 6 0 -0.735175 1.332485 0.043129 6 6 0 0.604824 1.218994 -0.445602 7 1 0 2.672445 -0.142987 0.102264 8 1 0 1.502804 0.389433 1.362170 9 1 0 1.354853 -2.011530 -0.445563 10 1 0 -0.936512 -2.153277 -0.627094 11 1 0 -2.559622 -0.371136 -0.415046 12 1 0 -1.912277 -0.121474 1.202006 13 1 0 -1.466539 1.589883 -0.642176 14 1 0 -0.821133 1.769536 1.024515 15 1 0 1.279580 2.006469 -0.126070 16 1 0 0.773870 0.827127 -1.448525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6950807 3.9564992 2.4084703 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 230.9276483238 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724327. 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) = -231.592669500 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.17730 -11.17546 -11.17353 -11.16999 -11.16680 Alpha occ. eigenvalues -- -11.16010 -1.09643 -1.00274 -0.98996 -0.85394 Alpha occ. eigenvalues -- -0.80703 -0.70775 -0.65456 -0.64578 -0.58994 Alpha occ. eigenvalues -- -0.57548 -0.54668 -0.53084 -0.51509 -0.48570 Alpha occ. eigenvalues -- -0.43495 -0.32960 -0.29782 Alpha virt. eigenvalues -- 0.17148 0.20677 0.25854 0.28439 0.30050 Alpha virt. eigenvalues -- 0.31474 0.34040 0.35265 0.37085 0.39212 Alpha virt. eigenvalues -- 0.39252 0.41160 0.43620 0.46622 0.52472 Alpha virt. eigenvalues -- 0.58680 0.65916 0.84563 0.92149 0.96123 Alpha virt. eigenvalues -- 0.98768 0.99406 1.01362 1.02841 1.07170 Alpha virt. eigenvalues -- 1.07609 1.08694 1.12114 1.14524 1.20888 Alpha virt. eigenvalues -- 1.21962 1.26598 1.30723 1.32632 1.33435 Alpha virt. eigenvalues -- 1.37056 1.38281 1.39400 1.40907 1.41802 Alpha virt. eigenvalues -- 1.43278 1.46817 1.59226 1.61442 1.71981 Alpha virt. eigenvalues -- 1.79755 1.98202 2.00146 2.18961 2.38054 Alpha virt. eigenvalues -- 2.63090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.419612 0.278735 -0.077249 -0.005324 -0.035821 0.243532 2 C 0.278735 5.268938 0.578047 -0.060663 -0.019548 -0.099880 3 C -0.077249 0.578047 5.232200 0.301005 -0.063649 -0.041303 4 C -0.005324 -0.060663 0.301005 5.366997 0.226148 -0.026108 5 C -0.035821 -0.019548 -0.063649 0.226148 5.431148 0.270372 6 C 0.243532 -0.099880 -0.041303 -0.026108 0.270372 5.470591 7 H 0.393239 -0.049525 0.002087 -0.000006 0.000974 -0.008518 8 H 0.384202 -0.035352 0.000585 0.000271 -0.004040 -0.044963 9 H -0.051869 0.407145 -0.039581 0.001624 0.000194 0.003696 10 H 0.002480 -0.053089 0.403436 -0.051554 0.003178 0.000102 11 H 0.000009 0.001538 -0.047250 0.389201 -0.012193 0.000889 12 H 0.000115 0.000255 -0.040442 0.386438 -0.036380 0.000350 13 H 0.002438 0.000224 -0.000293 -0.043427 0.387179 -0.045471 14 H -0.000148 0.000323 0.002130 -0.021104 0.389074 -0.052801 15 H -0.042019 0.004185 0.000596 0.002041 -0.050121 0.382167 16 H -0.042706 -0.002230 0.004755 0.001090 -0.041538 0.381400 7 8 9 10 11 12 1 C 0.393239 0.384202 -0.051869 0.002480 0.000009 0.000115 2 C -0.049525 -0.035352 0.407145 -0.053089 0.001538 0.000255 3 C 0.002087 0.000585 -0.039581 0.403436 -0.047250 -0.040442 4 C -0.000006 0.000271 0.001624 -0.051554 0.389201 0.386438 5 C 0.000974 -0.004040 0.000194 0.003178 -0.012193 -0.036380 6 C -0.008518 -0.044963 0.003696 0.000102 0.000889 0.000350 7 H 0.480308 -0.026187 -0.002143 -0.000038 0.000001 -0.000008 8 H -0.026187 0.487940 0.001146 -0.000041 -0.000020 0.000450 9 H -0.002143 0.001146 0.467949 -0.003176 -0.000028 -0.000040 10 H -0.000038 -0.000041 -0.003176 0.497448 -0.001930 0.000927 11 H 0.000001 -0.000020 -0.000028 -0.001930 0.490787 -0.029688 12 H -0.000008 0.000450 -0.000040 0.000927 -0.029688 0.469753 13 H -0.000014 -0.000037 0.000006 -0.000138 -0.000150 -0.000162 14 H -0.000029 0.002112 -0.000005 -0.000037 0.000414 -0.000316 15 H -0.000630 -0.001906 -0.000070 0.000005 -0.000019 -0.000003 16 H -0.000419 0.003085 -0.000159 -0.000084 -0.000056 0.000056 13 14 15 16 1 C 0.002438 -0.000148 -0.042019 -0.042706 2 C 0.000224 0.000323 0.004185 -0.002230 3 C -0.000293 0.002130 0.000596 0.004755 4 C -0.043427 -0.021104 0.002041 0.001090 5 C 0.387179 0.389074 -0.050121 -0.041538 6 C -0.045471 -0.052801 0.382167 0.381400 7 H -0.000014 -0.000029 -0.000630 -0.000419 8 H -0.000037 0.002112 -0.001906 0.003085 9 H 0.000006 -0.000005 -0.000070 -0.000159 10 H -0.000138 -0.000037 0.000005 -0.000084 11 H -0.000150 0.000414 -0.000019 -0.000056 12 H -0.000162 -0.000316 -0.000003 0.000056 13 H 0.464318 -0.019127 -0.000311 -0.002398 14 H -0.019127 0.490142 -0.001162 0.002545 15 H -0.000311 -0.001162 0.492757 -0.013469 16 H -0.002398 0.002545 -0.013469 0.473047 Mulliken charges: 1 1 C -0.469228 2 C -0.219104 3 C -0.215075 4 C -0.466629 5 C -0.444976 6 C -0.434055 7 H 0.210907 8 H 0.232754 9 H 0.215313 10 H 0.202513 11 H 0.208496 12 H 0.248696 13 H 0.257362 14 H 0.207987 15 H 0.227958 16 H 0.237080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025567 2 C -0.003790 3 C -0.012562 4 C -0.009437 5 C 0.020373 6 C 0.030983 Electronic spatial extent (au): = 580.1338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0435 Y= 0.7597 Z= -0.0159 Tot= 0.7612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4983 YY= -40.5711 ZZ= -39.8832 XY= -0.2305 XZ= 0.0878 YZ= 2.4538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1525 YY= -1.9202 ZZ= -1.2323 XY= -0.2305 XZ= 0.0878 YZ= 2.4538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2832 YYY= -1.2715 ZZZ= 1.4753 XYY= 1.7144 XXY= 0.1694 XXZ= -1.6164 XZZ= -1.6429 YZZ= 3.2274 YYZ= -1.2169 XYZ= 0.8464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.1565 YYYY= -332.7246 ZZZZ= -84.4861 XXXY= -2.7541 XXXZ= 2.0404 YYYX= 0.4776 YYYZ= 13.4263 ZZZX= -2.3045 ZZZY= 3.8359 XXYY= -116.2931 XXZZ= -78.2286 YYZZ= -71.1153 XXYZ= 4.2064 YYXZ= 1.6015 ZZXY= -0.5096 N-N= 2.309276483238D+02 E-N=-9.998403840237D+02 KE= 2.309747064564D+02 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 0.063336275 -0.040562276 -0.044370615 2 6 -0.050676821 -0.054927347 0.016967343 3 6 -0.035229416 0.049337906 0.044236597 4 6 0.061491508 0.051548183 -0.031117747 5 6 -0.062734287 -0.044722977 0.015096398 6 6 -0.025355006 0.090232370 0.022351704 7 1 0.006211791 -0.012938592 -0.000962320 8 1 -0.022282119 0.001266003 0.011660847 9 1 0.005236118 -0.013253960 -0.000221720 10 1 0.003984657 0.003873148 -0.003959404 11 1 -0.001811027 0.012573393 -0.000982791 12 1 -0.027767592 -0.005706885 -0.015231379 13 1 0.042984557 -0.014171186 -0.003479626 14 1 0.006702375 -0.002963657 -0.000089366 15 1 0.019178914 -0.010363024 0.006409756 16 1 0.016730073 -0.009221097 -0.016307677 ------------------------------------------------------------------- Cartesian Forces: Max 0.090232370 RMS 0.031469439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065369417 RMS 0.010071126 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01550 0.01833 0.02196 0.02824 0.02844 Eigenvalues --- 0.03124 0.03309 0.03479 0.04034 0.04107 Eigenvalues --- 0.04564 0.04803 0.04863 0.05226 0.05468 Eigenvalues --- 0.05883 0.06067 0.06700 0.06921 0.07114 Eigenvalues --- 0.07847 0.08297 0.08641 0.10059 0.11190 Eigenvalues --- 0.13057 0.15918 0.16910 0.29201 0.30485 Eigenvalues --- 0.31399 0.31677 0.32686 0.34362 0.34365 Eigenvalues --- 0.34539 0.34853 0.34853 0.35009 0.36807 Eigenvalues --- 0.39696 0.449511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D14 D13 D15 D17 1 0.25645 0.25571 0.25559 0.22557 0.22483 D16 D75 D6 D9 D11 1 0.22471 0.20193 -0.19740 0.17047 0.16973 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02826 -0.02826 -0.02985 0.02844 2 R2 -0.11568 0.11568 0.00031 0.01833 3 R3 0.00238 -0.00238 -0.00073 0.02196 4 R4 0.00182 -0.00182 0.00640 0.02824 5 R5 -0.02769 0.02769 0.00008 0.01550 6 R6 0.00000 0.00000 -0.00164 0.03124 7 R7 0.16501 -0.16501 -0.00675 0.03309 8 R8 0.02997 -0.02997 -0.00423 0.03479 9 R9 0.00000 0.00000 -0.00326 0.04034 10 R10 -0.11722 0.11722 0.00144 0.04107 11 R11 0.00295 -0.00295 -0.00665 0.04564 12 R12 -0.00001 0.00001 -0.00684 0.04803 13 R13 0.02855 -0.02855 -0.00039 0.04863 14 R14 0.04303 -0.04303 0.00103 0.05226 15 R15 0.00637 -0.00637 -0.00299 0.05468 16 R16 -0.00227 0.00227 -0.00910 0.05883 17 R17 0.00528 -0.00528 -0.00130 0.06067 18 R18 0.00160 -0.00160 0.00202 0.06700 19 R19 0.00521 -0.00521 -0.00947 0.06921 20 R20 0.07671 -0.07671 -0.00624 0.07114 21 R21 0.07396 -0.07396 0.00345 0.07847 22 A1 0.05327 -0.05327 -0.00253 0.08297 23 A2 -0.01893 0.01893 -0.02496 0.08641 24 A3 -0.01857 0.01857 -0.00603 0.10059 25 A4 -0.00757 0.00757 0.00515 0.11190 26 A5 0.05002 -0.05002 0.01515 0.13057 27 A6 -0.01761 0.01761 -0.00124 0.15918 28 A7 -0.00501 0.00501 0.00593 0.16910 29 A8 -0.00624 0.00624 -0.00681 0.29201 30 A9 -0.05592 0.05592 -0.00141 0.30485 31 A10 0.01122 -0.01122 -0.00469 0.31399 32 A11 -0.01913 0.01913 -0.00165 0.31677 33 A12 0.08597 -0.08597 0.01606 0.32686 34 A13 -0.00715 0.00715 -0.00052 0.34362 35 A14 0.00802 -0.00802 -0.01177 0.34365 36 A15 -0.00112 0.00112 -0.00597 0.34539 37 A16 0.04072 -0.04072 -0.00314 0.34853 38 A17 -0.01998 0.01998 -0.00432 0.34853 39 A18 -0.02361 0.02361 0.01031 0.35009 40 A19 0.10047 -0.10047 -0.00006 0.36807 41 A20 -0.00547 0.00547 0.01864 0.39696 42 A21 0.06350 -0.06350 -0.03049 0.44951 43 A22 -0.01791 0.01791 0.000001000.00000 44 A23 -0.00539 0.00539 0.000001000.00000 45 A24 -0.00836 0.00836 0.000001000.00000 46 A25 -0.00030 0.00030 0.000001000.00000 47 A26 0.07462 -0.07462 0.000001000.00000 48 A27 0.03008 -0.03008 0.000001000.00000 49 A28 0.05640 -0.05640 0.000001000.00000 50 A29 -0.02191 0.02191 0.000001000.00000 51 A30 -0.02320 0.02320 0.000001000.00000 52 A31 0.00487 -0.00487 0.000001000.00000 53 A32 -0.02219 0.02219 0.000001000.00000 54 A33 -0.00878 0.00878 0.000001000.00000 55 A34 0.05921 -0.05921 0.000001000.00000 56 A35 0.05253 -0.05253 0.000001000.00000 57 A36 -0.02047 0.02047 0.000001000.00000 58 A37 -0.02183 0.02183 0.000001000.00000 59 A38 -0.01923 0.01923 0.000001000.00000 60 A39 -0.03232 0.03232 0.000001000.00000 61 A40 -0.06217 0.06217 0.000001000.00000 62 A41 -0.06779 0.06779 0.000001000.00000 63 A42 -0.07278 0.07278 0.000001000.00000 64 A43 -0.03938 0.03938 0.000001000.00000 65 A44 -0.05691 0.05691 0.000001000.00000 66 D1 0.09080 -0.09080 0.000001000.00000 67 D2 0.08909 -0.08909 0.000001000.00000 68 D3 0.07375 -0.07375 0.000001000.00000 69 D4 0.07204 -0.07204 0.000001000.00000 70 D5 -0.01200 0.01200 0.000001000.00000 71 D6 0.18625 -0.18625 0.000001000.00000 72 D7 0.18454 -0.18454 0.000001000.00000 73 D8 0.10050 -0.10050 0.000001000.00000 74 D9 -0.03783 0.03783 0.000001000.00000 75 D10 -0.03179 0.03179 0.000001000.00000 76 D11 -0.04038 0.04038 0.000001000.00000 77 D12 -0.03122 0.03122 0.000001000.00000 78 D13 -0.02518 0.02518 0.000001000.00000 79 D14 -0.03377 0.03377 0.000001000.00000 80 D15 -0.02669 0.02669 0.000001000.00000 81 D16 -0.02065 0.02065 0.000001000.00000 82 D17 -0.02924 0.02924 0.000001000.00000 83 D18 -0.08580 0.08580 0.000001000.00000 84 D19 0.02173 -0.02173 0.000001000.00000 85 D20 -0.00083 0.00083 0.000001000.00000 86 D21 -0.00394 0.00394 0.000001000.00000 87 D22 0.00113 -0.00113 0.000001000.00000 88 D23 -0.00198 0.00198 0.000001000.00000 89 D24 0.09372 -0.09372 0.000001000.00000 90 D25 0.09061 -0.09061 0.000001000.00000 91 D26 0.01703 -0.01703 0.000001000.00000 92 D27 0.04708 -0.04708 0.000001000.00000 93 D28 0.07653 -0.07653 0.000001000.00000 94 D29 -0.13526 0.13526 0.000001000.00000 95 D30 -0.12380 0.12380 0.000001000.00000 96 D31 -0.23317 0.23317 0.000001000.00000 97 D32 -0.16183 0.16183 0.000001000.00000 98 D33 -0.13252 0.13252 0.000001000.00000 99 D34 -0.12105 0.12105 0.000001000.00000 100 D35 -0.23043 0.23043 0.000001000.00000 101 D36 -0.15909 0.15909 0.000001000.00000 102 D37 0.13544 -0.13544 0.000001000.00000 103 D38 0.14673 -0.14673 0.000001000.00000 104 D39 0.14293 -0.14293 0.000001000.00000 105 D40 0.13725 -0.13725 0.000001000.00000 106 D41 0.14855 -0.14855 0.000001000.00000 107 D42 0.14475 -0.14475 0.000001000.00000 108 D43 0.13003 -0.13003 0.000001000.00000 109 D44 0.14132 -0.14132 0.000001000.00000 110 D45 0.13752 -0.13752 0.000001000.00000 111 D46 0.08652 -0.08652 0.000001000.00000 112 D47 0.02119 -0.02119 0.000001000.00000 113 D48 -0.01734 0.01734 0.000001000.00000 114 D49 -0.08268 0.08268 0.000001000.00000 115 D50 -0.02972 0.02972 0.000001000.00000 116 D51 -0.09506 0.09506 0.000001000.00000 117 D52 0.12227 -0.12227 0.000001000.00000 118 D53 0.13912 -0.13912 0.000001000.00000 119 D54 0.15795 -0.15795 0.000001000.00000 120 D55 -0.07567 0.07567 0.000001000.00000 121 D56 -0.13241 0.13241 0.000001000.00000 122 D57 -0.02718 0.02718 0.000001000.00000 123 D58 -0.16420 0.16420 0.000001000.00000 124 D59 -0.05898 0.05898 0.000001000.00000 125 D60 -0.15661 0.15661 0.000001000.00000 126 D61 -0.21335 0.21335 0.000001000.00000 127 D62 -0.10812 0.10812 0.000001000.00000 128 D63 -0.05344 0.05344 0.000001000.00000 129 D64 -0.11018 0.11018 0.000001000.00000 130 D65 -0.00495 0.00495 0.000001000.00000 131 D66 0.13451 -0.13451 0.000001000.00000 132 D67 0.16075 -0.16075 0.000001000.00000 133 D68 0.03585 -0.03585 0.000001000.00000 134 D69 -0.02994 0.02994 0.000001000.00000 135 D70 -0.06955 0.06955 0.000001000.00000 136 D71 0.02640 -0.02640 0.000001000.00000 137 D72 -0.07608 0.07608 0.000001000.00000 138 D73 -0.01231 0.01231 0.000001000.00000 139 D74 0.09408 -0.09408 0.000001000.00000 140 D75 -0.05834 0.05834 0.000001000.00000 RFO step: Lambda0=4.728674214D-02 Lambda=-1.93656037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.07157972 RMS(Int)= 0.00598454 Iteration 2 RMS(Cart)= 0.00457248 RMS(Int)= 0.00227685 Iteration 3 RMS(Cart)= 0.00001580 RMS(Int)= 0.00227677 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00227677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 0.02029 0.00000 -0.00899 -0.00870 2.68024 R2 3.53466 -0.02889 0.00000 0.04641 0.04625 3.58090 R3 2.06430 -0.01184 0.00000 -0.01229 -0.01229 2.05201 R4 2.06000 -0.01146 0.00000 -0.01019 -0.01082 2.04918 R5 2.62833 -0.06537 0.00000 -0.01728 -0.01648 2.61185 R6 2.05915 -0.00864 0.00000 -0.00720 -0.00720 2.05195 R7 4.57011 0.01500 0.00000 -0.10698 -0.10495 4.46516 R8 2.71479 0.02016 0.00000 -0.01781 -0.01837 2.69643 R9 2.05915 -0.00629 0.00000 -0.00524 -0.00524 2.05391 R10 3.63022 -0.01918 0.00000 0.06957 0.06389 3.69412 R11 2.06721 -0.01155 0.00000 -0.01264 -0.01264 2.05457 R12 1.97592 0.02018 0.00000 0.01519 0.01948 1.99541 R13 4.00675 0.00647 0.00000 -0.02324 -0.02486 3.98189 R14 2.70392 0.01802 0.00000 -0.02539 -0.02645 2.67747 R15 4.15850 -0.00411 0.00000 -0.02527 -0.02987 4.12862 R16 1.95547 0.01971 0.00000 0.01921 0.02536 1.98083 R17 2.03663 0.00176 0.00000 -0.00454 -0.00382 2.03281 R18 2.05060 -0.01024 0.00000 -0.00827 -0.00819 2.04242 R19 2.05971 -0.01419 0.00000 -0.01734 -0.01723 2.04247 R20 4.17432 0.00100 0.00000 -0.04628 -0.04506 4.12927 R21 4.13933 -0.00610 0.00000 -0.09234 -0.08911 4.05021 A1 1.62906 0.01261 0.00000 -0.01345 -0.01439 1.61467 A2 2.03580 -0.00550 0.00000 0.00702 0.00747 2.04327 A3 2.16913 -0.00190 0.00000 0.01011 0.00869 2.17782 A4 2.01017 -0.01032 0.00000 -0.02208 -0.02194 1.98823 A5 1.58934 0.00534 0.00000 -0.03183 -0.03135 1.55799 A6 1.93901 0.00258 0.00000 0.02010 0.01884 1.95785 A7 2.26903 -0.00320 0.00000 -0.01880 -0.02287 2.24617 A8 1.96990 0.01285 0.00000 0.03855 0.04135 2.01125 A9 1.13967 -0.01460 0.00000 0.02855 0.02885 1.16851 A10 2.04406 -0.00971 0.00000 -0.02010 -0.01903 2.02503 A11 1.58710 0.01076 0.00000 0.02854 0.02837 1.61547 A12 2.03623 0.00110 0.00000 -0.09283 -0.09271 1.94352 A13 2.33312 -0.00934 0.00000 -0.03077 -0.03733 2.29579 A14 1.96069 0.00319 0.00000 0.00805 0.01118 1.97186 A15 1.98542 0.00611 0.00000 0.02260 0.02591 2.01133 A16 1.73925 0.01302 0.00000 -0.00477 -0.00713 1.73212 A17 2.04108 -0.00636 0.00000 0.00148 0.00096 2.04204 A18 2.13675 -0.00446 0.00000 0.01545 0.01657 2.15332 A19 1.98894 0.01431 0.00000 -0.07071 -0.07610 1.91283 A20 1.94948 -0.00245 0.00000 -0.00127 -0.00102 1.94846 A21 1.58546 0.00169 0.00000 -0.05444 -0.05419 1.53127 A22 1.93098 0.00286 0.00000 0.02028 0.01924 1.95022 A23 1.44104 -0.00750 0.00000 -0.00621 -0.00176 1.43927 A24 1.78431 0.00389 0.00000 0.02360 0.02223 1.80654 A25 1.99644 -0.00606 0.00000 -0.00125 -0.00352 1.99292 A26 1.50395 0.00837 0.00000 -0.05217 -0.05059 1.45336 A27 1.80844 0.00460 0.00000 -0.02416 -0.02543 1.78301 A28 2.25031 -0.00425 0.00000 -0.06429 -0.06960 2.18071 A29 2.04364 -0.00133 0.00000 0.02020 0.02118 2.06482 A30 2.00192 -0.00034 0.00000 0.02022 0.01964 2.02155 A31 1.70627 0.01047 0.00000 0.02309 0.02290 1.72916 A32 2.03288 -0.00280 0.00000 0.00883 0.00694 2.03982 A33 1.99451 -0.01317 0.00000 -0.02153 -0.02376 1.97075 A34 1.61373 0.01128 0.00000 -0.03202 -0.03187 1.58187 A35 1.64705 0.00609 0.00000 -0.02588 -0.02457 1.62247 A36 2.00887 -0.00298 0.00000 0.01482 0.01480 2.02367 A37 2.08066 0.00099 0.00000 0.01167 0.01016 2.09082 A38 2.02130 0.00006 0.00000 0.02303 0.02169 2.04299 A39 1.31523 -0.00453 0.00000 0.01171 0.01124 1.32647 A40 1.06106 -0.00773 0.00000 0.04658 0.04527 1.10632 A41 1.55668 -0.00664 0.00000 0.05499 0.04853 1.60521 A42 1.12904 -0.01340 0.00000 0.04540 0.04247 1.17151 A43 1.29739 -0.01005 0.00000 0.01063 0.01021 1.30761 A44 1.34051 0.00269 0.00000 0.05171 0.05054 1.39105 D1 -0.75232 -0.00636 0.00000 -0.10470 -0.10388 -0.85620 D2 2.36740 -0.01008 0.00000 -0.12484 -0.12516 2.24224 D3 -2.85363 -0.00001 0.00000 -0.07300 -0.07194 -2.92557 D4 0.26609 -0.00373 0.00000 -0.09314 -0.09323 0.17287 D5 -1.65392 0.00345 0.00000 0.01724 0.01676 -1.63716 D6 0.88076 0.00859 0.00000 -0.15157 -0.15128 0.72948 D7 -2.28270 0.00487 0.00000 -0.17171 -0.17257 -2.45527 D8 2.08047 0.01205 0.00000 -0.06132 -0.06258 2.01789 D9 1.11444 0.00331 0.00000 0.05055 0.04898 1.16342 D10 -3.09141 0.00207 0.00000 0.04369 0.04281 -3.04860 D11 -1.06460 0.00385 0.00000 0.06126 0.06035 -1.00425 D12 -3.04671 0.00064 0.00000 0.04291 0.04201 -3.00470 D13 -0.96938 -0.00060 0.00000 0.03605 0.03584 -0.93354 D14 1.05743 0.00118 0.00000 0.05362 0.05338 1.11081 D15 -1.05728 0.00398 0.00000 0.04390 0.04284 -1.01444 D16 1.02005 0.00274 0.00000 0.03703 0.03667 1.05673 D17 3.04686 0.00452 0.00000 0.05461 0.05421 3.10107 D18 -2.10102 -0.01744 0.00000 0.02389 0.02582 -2.07520 D19 1.60536 -0.00697 0.00000 -0.04733 -0.04706 1.55831 D20 0.01557 -0.00315 0.00000 -0.01394 -0.01421 0.00136 D21 3.05311 -0.00315 0.00000 -0.01360 -0.01510 3.03802 D22 -3.10338 0.00047 0.00000 0.00631 0.00659 -3.09679 D23 -0.06584 0.00046 0.00000 0.00664 0.00570 -0.06014 D24 -0.99431 0.00512 0.00000 -0.09148 -0.08998 -1.08429 D25 2.04323 0.00512 0.00000 -0.09114 -0.09087 1.95236 D26 -0.86523 0.01022 0.00000 0.02338 0.02365 -0.84158 D27 1.48126 0.00592 0.00000 -0.02899 -0.02978 1.45148 D28 -2.68625 0.00140 0.00000 -0.06538 -0.06363 -2.74988 D29 0.44032 0.00139 0.00000 0.15121 0.15063 0.59095 D30 2.54296 0.00421 0.00000 0.14710 0.14495 2.68791 D31 -1.25646 -0.00815 0.00000 0.21641 0.21731 -1.03915 D32 0.90508 0.00870 0.00000 0.19210 0.18686 1.09194 D33 -2.59612 0.00154 0.00000 0.15157 0.15228 -2.44383 D34 -0.49348 0.00435 0.00000 0.14745 0.14661 -0.34687 D35 1.99029 -0.00801 0.00000 0.21677 0.21897 2.20926 D36 -2.13136 0.00884 0.00000 0.19245 0.18852 -1.94284 D37 0.08121 -0.00026 0.00000 -0.15411 -0.15788 -0.07667 D38 2.14221 0.00126 0.00000 -0.15682 -0.15832 1.98389 D39 -2.11066 0.00057 0.00000 -0.16119 -0.16205 -2.27271 D40 -2.08682 0.00062 0.00000 -0.15240 -0.15430 -2.24112 D41 -0.02582 0.00214 0.00000 -0.15512 -0.15474 -0.18056 D42 2.00449 0.00145 0.00000 -0.15948 -0.15847 1.84603 D43 2.23015 -0.00279 0.00000 -0.15050 -0.15202 2.07813 D44 -1.99203 -0.00128 0.00000 -0.15322 -0.15246 -2.14449 D45 0.03828 -0.00196 0.00000 -0.15758 -0.15619 -0.11790 D46 1.78028 0.01598 0.00000 -0.03890 -0.04227 1.73802 D47 1.76198 0.01690 0.00000 0.03596 0.03382 1.79580 D48 -1.98298 0.00143 0.00000 0.02044 0.02074 -1.96224 D49 -2.00129 0.00235 0.00000 0.09530 0.09683 -1.90446 D50 -0.47205 -0.00475 0.00000 0.02624 0.03116 -0.44089 D51 -0.49035 -0.00383 0.00000 0.10110 0.10725 -0.38310 D52 -1.13708 -0.00720 0.00000 -0.15162 -0.14841 -1.28549 D53 3.11740 0.00196 0.00000 -0.14538 -0.14499 2.97241 D54 1.20457 0.00064 0.00000 -0.16358 -0.16317 1.04141 D55 -0.82486 0.00208 0.00000 0.08908 0.09128 -0.73358 D56 -2.66208 -0.00228 0.00000 0.13352 0.13684 -2.52524 D57 1.10132 0.00085 0.00000 0.04607 0.04759 1.14892 D58 -2.15830 0.00318 0.00000 0.17722 0.17400 -1.98429 D59 1.60510 0.00631 0.00000 0.08977 0.08476 1.68987 D60 -2.54576 -0.00407 0.00000 0.14391 0.14524 -2.40052 D61 1.90021 -0.00844 0.00000 0.18835 0.19079 2.09100 D62 -0.61957 -0.00531 0.00000 0.10090 0.10155 -0.51802 D63 1.26151 0.00328 0.00000 0.07128 0.06939 1.33091 D64 -0.57570 -0.00109 0.00000 0.11573 0.11494 -0.46075 D65 -3.09548 0.00204 0.00000 0.02828 0.02570 -3.06978 D66 -1.18213 -0.00362 0.00000 -0.15942 -0.15445 -1.33658 D67 1.16545 0.00330 0.00000 -0.16079 -0.15947 1.00598 D68 2.01594 -0.00263 0.00000 -0.02589 -0.02814 1.98780 D69 -0.45291 -0.00586 0.00000 0.02479 0.02962 -0.42328 D70 -1.80312 -0.00916 0.00000 0.05245 0.05340 -1.74972 D71 1.61337 -0.00902 0.00000 -0.05081 -0.05267 1.56070 D72 -2.12837 -0.01165 0.00000 0.02954 0.02991 -2.09846 D73 -1.55616 0.01189 0.00000 0.02375 0.02611 -1.53005 D74 2.21150 0.01608 0.00000 -0.06146 -0.06167 2.14983 D75 0.88466 -0.00405 0.00000 0.05237 0.05248 0.93714 Item Value Threshold Converged? Maximum Force 0.065369 0.000450 NO RMS Force 0.010071 0.000300 NO Maximum Displacement 0.334654 0.001800 NO RMS Displacement 0.072936 0.001200 NO Predicted change in Energy= 1.574730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373608 1.669543 -0.931482 2 6 0 -0.087195 0.809323 0.097750 3 6 0 -0.090535 -0.572374 0.132195 4 6 0 0.351025 -1.543578 -0.815327 5 6 0 1.870409 -0.574769 -1.573145 6 6 0 2.021075 0.745265 -1.080914 7 1 0 0.479920 2.721814 -0.685397 8 1 0 0.205072 1.511970 -1.991031 9 1 0 -0.451382 1.309047 0.990331 10 1 0 -0.409782 -0.972149 1.091140 11 1 0 0.648412 -2.513947 -0.425429 12 1 0 -0.036535 -1.617693 -1.794755 13 1 0 2.425893 -1.340200 -1.121158 14 1 0 1.691094 -0.663170 -2.630121 15 1 0 2.380710 1.476543 -1.790859 16 1 0 2.269598 0.905708 -0.041351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418321 0.000000 3 C 2.524486 1.382130 0.000000 4 C 3.215300 2.561619 1.426889 0.000000 5 C 2.772919 2.922295 2.598748 1.954842 0.000000 6 C 1.894933 2.416227 2.768881 2.845770 1.416856 7 H 1.085879 2.143026 3.441736 4.269317 3.686327 8 H 1.084379 2.223092 2.989977 3.277188 2.702306 9 H 2.122246 1.085844 2.099131 3.470119 3.938386 10 H 3.418074 2.065073 1.086882 2.130722 3.529248 11 H 4.222937 3.443683 2.150975 1.087232 2.563385 12 H 3.423358 3.078075 2.192885 1.055924 2.184774 13 H 3.647795 3.524457 2.914252 2.107124 1.048208 14 H 3.172175 3.573769 3.288288 2.421648 1.075716 15 H 2.191858 3.178456 3.742092 3.767283 2.125015 16 H 2.229475 2.362861 2.790175 3.206083 2.167385 6 7 8 9 10 6 C 0.000000 7 H 2.537388 0.000000 8 H 2.171179 1.801095 0.000000 9 H 3.274286 2.381449 3.059515 0.000000 10 H 3.684616 4.194403 4.006079 2.283801 0.000000 11 H 3.596711 5.244918 4.342312 4.222464 2.407675 12 H 3.213549 4.508738 3.145105 4.061355 2.980676 13 H 2.124773 4.525114 3.718010 4.444728 3.615353 14 H 2.119579 4.087420 2.710707 4.646236 4.284499 15 H 1.080800 2.527004 2.185115 3.972886 4.699879 16 H 1.080831 2.629826 2.903631 2.937820 3.462364 11 12 13 14 15 11 H 0.000000 12 H 1.774114 0.000000 13 H 2.240795 2.567934 0.000000 14 H 3.061573 2.143281 1.809770 0.000000 15 H 4.559525 3.926498 2.895614 2.399646 0.000000 16 H 3.803919 3.841904 2.496901 3.081845 1.843631 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 1.572721 -0.154649 0.460706 2 6 0 0.756631 -1.169814 -0.100606 3 6 0 -0.622426 -1.229785 -0.170513 4 6 0 -1.632745 -0.327826 0.278641 5 6 0 -0.698011 1.363345 -0.017361 6 6 0 0.641217 1.217309 -0.456247 7 1 0 2.634213 -0.192793 0.235067 8 1 0 1.371328 0.353671 1.397152 9 1 0 1.293505 -1.989375 -0.568734 10 1 0 -0.981554 -2.077850 -0.747683 11 1 0 -2.586353 -0.355453 -0.242841 12 1 0 -1.747174 -0.039675 1.288023 13 1 0 -1.444556 1.507722 -0.738864 14 1 0 -0.830173 1.863376 0.925861 15 1 0 1.341889 1.954277 -0.090101 16 1 0 0.844558 0.784617 -1.425591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089794 4.0380055 2.4553461 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 231.6856246283 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001239 0.002272 0.010400 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. 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) = -231.587818237 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0023 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 0.053867418 -0.037275881 -0.032667587 2 6 -0.048578186 -0.045252886 0.014791650 3 6 -0.030400849 0.037797028 0.036049059 4 6 0.047851833 0.044197015 -0.028895207 5 6 -0.047208294 -0.048670009 0.012207923 6 6 -0.028003011 0.078499633 0.014707165 7 1 0.005374459 -0.008351724 -0.000315229 8 1 -0.023733136 0.001584212 0.008825213 9 1 0.005734869 -0.006458869 -0.002245844 10 1 0.004454295 0.001397882 -0.004266868 11 1 0.000235534 0.008591354 -0.000678653 12 1 -0.024886334 -0.002217801 -0.007175834 13 1 0.035323595 -0.006714150 -0.004085726 14 1 0.007885455 -0.002377266 -0.000434413 15 1 0.020847065 -0.007287098 0.005760789 16 1 0.021235287 -0.007461441 -0.011576440 ------------------------------------------------------------------- Cartesian Forces: Max 0.078499633 RMS 0.026916363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050009038 RMS 0.008066474 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00161 0.01571 0.01843 0.02264 0.02812 Eigenvalues --- 0.03091 0.03215 0.03584 0.03933 0.04040 Eigenvalues --- 0.04669 0.04806 0.04827 0.05221 0.05532 Eigenvalues --- 0.06023 0.06068 0.06857 0.07095 0.07219 Eigenvalues --- 0.07970 0.08240 0.08809 0.09789 0.11388 Eigenvalues --- 0.12760 0.15905 0.16649 0.29335 0.30517 Eigenvalues --- 0.31264 0.31781 0.32985 0.34362 0.34503 Eigenvalues --- 0.34539 0.34849 0.34853 0.35035 0.36696 Eigenvalues --- 0.39639 0.449201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D35 D61 D6 D7 1 0.23972 0.23017 0.22672 -0.18392 -0.18003 D60 R7 D58 D67 D54 1 0.16763 -0.16494 0.16230 -0.15891 -0.15756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03134 -0.03134 -0.02768 -0.00161 2 R2 -0.12209 0.12209 -0.00059 0.01571 3 R3 0.00157 -0.00157 -0.00032 0.01843 4 R4 0.00066 -0.00066 0.00003 0.02264 5 R5 -0.03189 0.03189 0.00673 0.02812 6 R6 -0.00060 0.00060 -0.00109 0.03091 7 R7 0.16494 -0.16494 -0.00672 0.03215 8 R8 0.03424 -0.03424 -0.00305 0.03584 9 R9 -0.00044 0.00044 0.00147 0.03933 10 R10 -0.11510 0.11510 0.00333 0.04040 11 R11 0.00216 -0.00216 0.00005 0.04669 12 R12 -0.00560 0.00560 -0.00890 0.04806 13 R13 0.03306 -0.03306 -0.00113 0.04827 14 R14 0.04505 -0.04505 -0.00008 0.05221 15 R15 0.01207 -0.01207 -0.00165 0.05532 16 R16 -0.00960 0.00960 -0.00481 0.06023 17 R17 0.00444 -0.00444 0.00004 0.06068 18 R18 0.00031 -0.00031 0.00202 0.06857 19 R19 0.00437 -0.00437 0.00758 0.07095 20 R20 0.07957 -0.07957 -0.00185 0.07219 21 R21 0.06792 -0.06792 0.00285 0.07970 22 A1 0.05641 -0.05641 -0.00244 0.08240 23 A2 -0.01855 0.01855 -0.02237 0.08809 24 A3 -0.01316 0.01316 -0.00349 0.09789 25 A4 -0.00770 0.00770 0.00162 0.11388 26 A5 0.04897 -0.04897 0.01248 0.12760 27 A6 -0.01719 0.01719 0.00056 0.15905 28 A7 -0.00158 0.00158 0.00394 0.16649 29 A8 -0.00824 0.00824 -0.00294 0.29335 30 A9 -0.05730 0.05730 0.00019 0.30517 31 A10 0.00968 -0.00968 -0.00168 0.31264 32 A11 -0.01946 0.01946 -0.00019 0.31781 33 A12 0.08447 -0.08447 0.01128 0.32985 34 A13 0.00146 -0.00146 -0.00377 0.34362 35 A14 0.00255 -0.00255 -0.01077 0.34503 36 A15 -0.00476 0.00476 -0.00435 0.34539 37 A16 0.04748 -0.04748 -0.00395 0.34849 38 A17 -0.01899 0.01899 -0.00105 0.34853 39 A18 -0.02196 0.02196 0.00582 0.35035 40 A19 0.11114 -0.11114 -0.00198 0.36696 41 A20 -0.00756 0.00756 0.01649 0.39639 42 A21 0.06467 -0.06467 -0.02201 0.44920 43 A22 -0.01798 0.01798 0.000001000.00000 44 A23 -0.01725 0.01725 0.000001000.00000 45 A24 -0.00225 0.00225 0.000001000.00000 46 A25 0.00367 -0.00367 0.000001000.00000 47 A26 0.07500 -0.07500 0.000001000.00000 48 A27 0.03448 -0.03448 0.000001000.00000 49 A28 0.06479 -0.06479 0.000001000.00000 50 A29 -0.02398 0.02398 0.000001000.00000 51 A30 -0.02299 0.02299 0.000001000.00000 52 A31 0.01052 -0.01052 0.000001000.00000 53 A32 -0.01779 0.01779 0.000001000.00000 54 A33 -0.00966 0.00966 0.000001000.00000 55 A34 0.06199 -0.06199 0.000001000.00000 56 A35 0.05503 -0.05503 0.000001000.00000 57 A36 -0.02190 0.02190 0.000001000.00000 58 A37 -0.01728 0.01728 0.000001000.00000 59 A38 -0.01656 0.01656 0.000001000.00000 60 A39 -0.03359 0.03359 0.000001000.00000 61 A40 -0.06292 0.06292 0.000001000.00000 62 A41 -0.05902 0.05902 0.000001000.00000 63 A42 -0.07255 0.07255 0.000001000.00000 64 A43 -0.04420 0.04420 0.000001000.00000 65 A44 -0.05611 0.05611 0.000001000.00000 66 D1 0.08574 -0.08574 0.000001000.00000 67 D2 0.08185 -0.08185 0.000001000.00000 68 D3 0.06667 -0.06667 0.000001000.00000 69 D4 0.06277 -0.06277 0.000001000.00000 70 D5 -0.01532 0.01532 0.000001000.00000 71 D6 0.18392 -0.18392 0.000001000.00000 72 D7 0.18003 -0.18003 0.000001000.00000 73 D8 0.10194 -0.10194 0.000001000.00000 74 D9 -0.02668 0.02668 0.000001000.00000 75 D10 -0.02316 0.02316 0.000001000.00000 76 D11 -0.03366 0.03366 0.000001000.00000 77 D12 -0.01955 0.01955 0.000001000.00000 78 D13 -0.01602 0.01602 0.000001000.00000 79 D14 -0.02652 0.02652 0.000001000.00000 80 D15 -0.01653 0.01653 0.000001000.00000 81 D16 -0.01300 0.01300 0.000001000.00000 82 D17 -0.02350 0.02350 0.000001000.00000 83 D18 -0.09316 0.09316 0.000001000.00000 84 D19 0.01959 -0.01959 0.000001000.00000 85 D20 0.00002 -0.00002 0.000001000.00000 86 D21 -0.00971 0.00971 0.000001000.00000 87 D22 0.00431 -0.00431 0.000001000.00000 88 D23 -0.00541 0.00541 0.000001000.00000 89 D24 0.09304 -0.09304 0.000001000.00000 90 D25 0.08331 -0.08331 0.000001000.00000 91 D26 0.02280 -0.02280 0.000001000.00000 92 D27 0.04935 -0.04935 0.000001000.00000 93 D28 0.07371 -0.07371 0.000001000.00000 94 D29 -0.13383 0.13383 0.000001000.00000 95 D30 -0.11979 0.11979 0.000001000.00000 96 D31 -0.23972 0.23972 0.000001000.00000 97 D32 -0.15005 0.15005 0.000001000.00000 98 D33 -0.12428 0.12428 0.000001000.00000 99 D34 -0.11025 0.11025 0.000001000.00000 100 D35 -0.23017 0.23017 0.000001000.00000 101 D36 -0.14051 0.14051 0.000001000.00000 102 D37 0.14062 -0.14062 0.000001000.00000 103 D38 0.14805 -0.14805 0.000001000.00000 104 D39 0.14262 -0.14262 0.000001000.00000 105 D40 0.13844 -0.13844 0.000001000.00000 106 D41 0.14587 -0.14587 0.000001000.00000 107 D42 0.14043 -0.14043 0.000001000.00000 108 D43 0.13211 -0.13211 0.000001000.00000 109 D44 0.13954 -0.13954 0.000001000.00000 110 D45 0.13410 -0.13410 0.000001000.00000 111 D46 0.09817 -0.09817 0.000001000.00000 112 D47 0.03129 -0.03129 0.000001000.00000 113 D48 -0.01646 0.01646 0.000001000.00000 114 D49 -0.08334 0.08334 0.000001000.00000 115 D50 -0.04026 0.04026 0.000001000.00000 116 D51 -0.10714 0.10714 0.000001000.00000 117 D52 0.11268 -0.11268 0.000001000.00000 118 D53 0.13560 -0.13560 0.000001000.00000 119 D54 0.15756 -0.15756 0.000001000.00000 120 D55 -0.08439 0.08439 0.000001000.00000 121 D56 -0.14348 0.14348 0.000001000.00000 122 D57 -0.03014 0.03014 0.000001000.00000 123 D58 -0.16230 0.16230 0.000001000.00000 124 D59 -0.04896 0.04896 0.000001000.00000 125 D60 -0.16763 0.16763 0.000001000.00000 126 D61 -0.22672 0.22672 0.000001000.00000 127 D62 -0.11338 0.11338 0.000001000.00000 128 D63 -0.05258 0.05258 0.000001000.00000 129 D64 -0.11167 0.11167 0.000001000.00000 130 D65 0.00167 -0.00167 0.000001000.00000 131 D66 0.12492 -0.12492 0.000001000.00000 132 D67 0.15891 -0.15891 0.000001000.00000 133 D68 0.04181 -0.04181 0.000001000.00000 134 D69 -0.03995 0.03995 0.000001000.00000 135 D70 -0.07619 0.07619 0.000001000.00000 136 D71 0.02430 -0.02430 0.000001000.00000 137 D72 -0.08600 0.08600 0.000001000.00000 138 D73 -0.01701 0.01701 0.000001000.00000 139 D74 0.09913 -0.09913 0.000001000.00000 140 D75 -0.05510 0.05510 0.000001000.00000 RFO step: Lambda0=2.688756611D-02 Lambda=-1.39895384D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07809567 RMS(Int)= 0.00725791 Iteration 2 RMS(Cart)= 0.00558147 RMS(Int)= 0.00272559 Iteration 3 RMS(Cart)= 0.00002332 RMS(Int)= 0.00272545 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00272545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68024 0.01400 0.00000 -0.00971 -0.01070 2.66954 R2 3.58090 -0.02171 0.00000 0.04975 0.05039 3.63129 R3 2.05201 -0.00764 0.00000 -0.01202 -0.01202 2.03999 R4 2.04918 -0.00951 0.00000 -0.01196 -0.01279 2.03639 R5 2.61185 -0.05001 0.00000 -0.02349 -0.02358 2.58827 R6 2.05195 -0.00674 0.00000 -0.00871 -0.00871 2.04324 R7 4.46516 0.01626 0.00000 -0.04996 -0.04644 4.41872 R8 2.69643 0.01651 0.00000 -0.01966 -0.02062 2.67580 R9 2.05391 -0.00559 0.00000 -0.00739 -0.00739 2.04652 R10 3.69412 -0.01478 0.00000 0.06574 0.05848 3.75260 R11 2.05457 -0.00785 0.00000 -0.01305 -0.01305 2.04153 R12 1.99541 0.01105 0.00000 0.01655 0.02106 2.01647 R13 3.98189 0.00685 0.00000 -0.00587 -0.00756 3.97433 R14 2.67747 0.01931 0.00000 -0.01764 -0.01813 2.65934 R15 4.12862 -0.00349 0.00000 -0.02609 -0.03169 4.09694 R16 1.98083 0.00970 0.00000 0.02223 0.02843 2.00925 R17 2.03281 0.00078 0.00000 -0.00332 -0.00235 2.03046 R18 2.04242 -0.00859 0.00000 -0.00907 -0.00881 2.03361 R19 2.04247 -0.00968 0.00000 -0.01820 -0.01771 2.02477 R20 4.12927 0.00429 0.00000 -0.00212 -0.00130 4.12797 R21 4.05021 -0.00270 0.00000 -0.07079 -0.06603 3.98419 A1 1.61467 0.01103 0.00000 0.00262 0.00150 1.61617 A2 2.04327 -0.00456 0.00000 0.00245 0.00327 2.04654 A3 2.17782 -0.00084 0.00000 0.00298 0.00202 2.17984 A4 1.98823 -0.00905 0.00000 -0.03451 -0.03413 1.95410 A5 1.55799 0.00486 0.00000 -0.01951 -0.01924 1.53875 A6 1.95785 0.00168 0.00000 0.01836 0.01737 1.97522 A7 2.24617 -0.00301 0.00000 -0.03277 -0.03697 2.20919 A8 2.01125 0.00712 0.00000 0.03782 0.03967 2.05092 A9 1.16851 -0.01179 0.00000 0.01787 0.01843 1.18694 A10 2.02503 -0.00423 0.00000 -0.00630 -0.00461 2.02042 A11 1.61547 0.00861 0.00000 0.03119 0.03034 1.64581 A12 1.94352 0.00010 0.00000 -0.10045 -0.09903 1.84449 A13 2.29579 -0.00782 0.00000 -0.05599 -0.06317 2.23263 A14 1.97186 0.00494 0.00000 0.02751 0.03086 2.00273 A15 2.01133 0.00284 0.00000 0.02818 0.03176 2.04310 A16 1.73212 0.01117 0.00000 0.00482 0.00117 1.73329 A17 2.04204 -0.00528 0.00000 -0.00397 -0.00460 2.03744 A18 2.15332 -0.00255 0.00000 0.01454 0.01691 2.17023 A19 1.91283 0.01074 0.00000 -0.07420 -0.08034 1.83249 A20 1.94846 -0.00313 0.00000 -0.00654 -0.00609 1.94237 A21 1.53127 0.00252 0.00000 -0.05105 -0.05067 1.48060 A22 1.95022 0.00174 0.00000 0.01876 0.01744 1.96766 A23 1.43927 -0.00561 0.00000 0.00255 0.00747 1.44674 A24 1.80654 0.00388 0.00000 0.02511 0.02249 1.82902 A25 1.99292 -0.00582 0.00000 -0.00986 -0.01326 1.97966 A26 1.45336 0.00873 0.00000 -0.03927 -0.03728 1.41608 A27 1.78301 0.00357 0.00000 -0.02676 -0.02802 1.75498 A28 2.18071 -0.00577 0.00000 -0.08828 -0.09432 2.08639 A29 2.06482 -0.00069 0.00000 0.02742 0.02903 2.09385 A30 2.02155 -0.00084 0.00000 0.01710 0.01642 2.03797 A31 1.72916 0.01024 0.00000 0.03389 0.03307 1.76223 A32 2.03982 -0.00202 0.00000 -0.00163 -0.00386 2.03596 A33 1.97075 -0.01117 0.00000 -0.03365 -0.03668 1.93407 A34 1.58187 0.00959 0.00000 -0.02153 -0.02166 1.56020 A35 1.62247 0.00552 0.00000 -0.01722 -0.01559 1.60688 A36 2.02367 -0.00260 0.00000 0.01530 0.01547 2.03914 A37 2.09082 0.00051 0.00000 0.00227 0.00036 2.09117 A38 2.04299 0.00042 0.00000 0.02227 0.02166 2.06465 A39 1.32647 -0.00385 0.00000 0.00283 0.00277 1.32925 A40 1.10632 -0.00610 0.00000 0.04410 0.04237 1.14869 A41 1.60521 -0.00557 0.00000 0.03980 0.03134 1.63655 A42 1.17151 -0.01112 0.00000 0.03469 0.03096 1.20247 A43 1.30761 -0.00831 0.00000 0.00321 0.00318 1.31079 A44 1.39105 0.00118 0.00000 0.04558 0.04337 1.43443 D1 -0.85620 -0.00581 0.00000 -0.10393 -0.10214 -0.95834 D2 2.24224 -0.00928 0.00000 -0.14061 -0.14078 2.10146 D3 -2.92557 -0.00041 0.00000 -0.06595 -0.06422 -2.98979 D4 0.17287 -0.00388 0.00000 -0.10263 -0.10286 0.07001 D5 -1.63716 0.00280 0.00000 0.01846 0.01776 -1.61940 D6 0.72948 0.00774 0.00000 -0.12573 -0.12446 0.60502 D7 -2.45527 0.00427 0.00000 -0.16241 -0.16309 -2.61836 D8 2.01789 0.01095 0.00000 -0.04132 -0.04247 1.97542 D9 1.16342 0.00281 0.00000 0.04096 0.03920 1.20262 D10 -3.04860 0.00187 0.00000 0.03928 0.03825 -3.01034 D11 -1.00425 0.00311 0.00000 0.05955 0.05850 -0.94575 D12 -3.00470 0.00073 0.00000 0.03415 0.03321 -2.97149 D13 -0.93354 -0.00021 0.00000 0.03247 0.03227 -0.90127 D14 1.11081 0.00104 0.00000 0.05274 0.05252 1.16333 D15 -1.01444 0.00326 0.00000 0.03881 0.03792 -0.97652 D16 1.05673 0.00233 0.00000 0.03713 0.03697 1.09370 D17 3.10107 0.00357 0.00000 0.05740 0.05722 -3.12489 D18 -2.07520 -0.01527 0.00000 0.00211 0.00389 -2.07131 D19 1.55831 -0.00591 0.00000 -0.05136 -0.05084 1.50747 D20 0.00136 -0.00283 0.00000 -0.02217 -0.02184 -0.02048 D21 3.03802 -0.00311 0.00000 -0.02328 -0.02539 3.01263 D22 -3.09679 0.00043 0.00000 0.01385 0.01527 -3.08152 D23 -0.06014 0.00014 0.00000 0.01274 0.01172 -0.04841 D24 -1.08429 0.00419 0.00000 -0.08569 -0.08246 -1.16675 D25 1.95236 0.00391 0.00000 -0.08680 -0.08600 1.86636 D26 -0.84158 0.00856 0.00000 0.03123 0.03164 -0.80994 D27 1.45148 0.00434 0.00000 -0.02793 -0.02933 1.42215 D28 -2.74988 0.00376 0.00000 -0.04731 -0.04675 -2.79663 D29 0.59095 0.00254 0.00000 0.16212 0.16051 0.75146 D30 2.68791 0.00380 0.00000 0.15549 0.15168 2.83959 D31 -1.03915 -0.00749 0.00000 0.21795 0.21835 -0.82080 D32 1.09194 0.00680 0.00000 0.19243 0.18536 1.27730 D33 -2.44383 0.00275 0.00000 0.16342 0.16434 -2.27949 D34 -0.34687 0.00401 0.00000 0.15680 0.15551 -0.19136 D35 2.20926 -0.00728 0.00000 0.21925 0.22217 2.43143 D36 -1.94284 0.00701 0.00000 0.19373 0.18919 -1.75365 D37 -0.07667 -0.00194 0.00000 -0.17980 -0.18495 -0.26162 D38 1.98389 0.00057 0.00000 -0.16816 -0.17018 1.81371 D39 -2.27271 0.00001 0.00000 -0.17628 -0.17843 -2.45114 D40 -2.24112 -0.00088 0.00000 -0.17495 -0.17746 -2.41858 D41 -0.18056 0.00163 0.00000 -0.16331 -0.16269 -0.34325 D42 1.84603 0.00107 0.00000 -0.17144 -0.17094 1.67509 D43 2.07813 -0.00343 0.00000 -0.17337 -0.17552 1.90261 D44 -2.14449 -0.00091 0.00000 -0.16173 -0.16074 -2.30524 D45 -0.11790 -0.00148 0.00000 -0.16986 -0.16900 -0.28690 D46 1.73802 0.01489 0.00000 -0.02695 -0.03187 1.70614 D47 1.79580 0.01562 0.00000 0.05733 0.05291 1.84871 D48 -1.96224 0.00213 0.00000 0.02599 0.02598 -1.93626 D49 -1.90446 0.00286 0.00000 0.11027 0.11076 -1.79370 D50 -0.44089 -0.00215 0.00000 0.04266 0.04735 -0.39354 D51 -0.38310 -0.00142 0.00000 0.12694 0.13213 -0.25097 D52 -1.28549 -0.00599 0.00000 -0.15855 -0.15572 -1.44121 D53 2.97241 0.00119 0.00000 -0.15320 -0.15233 2.82007 D54 1.04141 0.00075 0.00000 -0.17176 -0.17108 0.87032 D55 -0.73358 0.00305 0.00000 0.11582 0.11708 -0.61650 D56 -2.52524 -0.00078 0.00000 0.15413 0.15736 -2.36788 D57 1.14892 0.00237 0.00000 0.06981 0.07082 1.21973 D58 -1.98429 0.00184 0.00000 0.18253 0.17820 -1.80609 D59 1.68987 0.00499 0.00000 0.09821 0.09166 1.78152 D60 -2.40052 -0.00404 0.00000 0.15657 0.15722 -2.24330 D61 2.09100 -0.00786 0.00000 0.19489 0.19750 2.28850 D62 -0.51802 -0.00472 0.00000 0.11056 0.11095 -0.40707 D63 1.33091 0.00262 0.00000 0.08502 0.08135 1.41225 D64 -0.46075 -0.00120 0.00000 0.12333 0.12162 -0.33913 D65 -3.06978 0.00194 0.00000 0.03901 0.03508 -3.03470 D66 -1.33658 -0.00204 0.00000 -0.16392 -0.15868 -1.49527 D67 1.00598 0.00327 0.00000 -0.16370 -0.16246 0.84352 D68 1.98780 -0.00204 0.00000 -0.02933 -0.03310 1.95471 D69 -0.42328 -0.00339 0.00000 0.03897 0.04364 -0.37965 D70 -1.74972 -0.00836 0.00000 0.04935 0.04944 -1.70028 D71 1.56070 -0.00711 0.00000 -0.05358 -0.05654 1.50416 D72 -2.09846 -0.01010 0.00000 0.02214 0.02199 -2.07647 D73 -1.53005 0.00892 0.00000 0.02841 0.03089 -1.49915 D74 2.14983 0.01299 0.00000 -0.05468 -0.05494 2.09488 D75 0.93714 -0.00358 0.00000 0.04599 0.04616 0.98330 Item Value Threshold Converged? Maximum Force 0.050009 0.000450 NO RMS Force 0.008066 0.000300 NO Maximum Displacement 0.407988 0.001800 NO RMS Displacement 0.079878 0.001200 NO Predicted change in Energy=-9.710117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321916 1.603572 -0.960249 2 6 0 -0.069791 0.794045 0.129175 3 6 0 -0.072030 -0.575016 0.169407 4 6 0 0.289325 -1.476470 -0.861023 5 6 0 1.924279 -0.566129 -1.525523 6 6 0 2.045705 0.762658 -1.078341 7 1 0 0.402010 2.665500 -0.783474 8 1 0 0.168930 1.356812 -1.998010 9 1 0 -0.329418 1.291764 1.053265 10 1 0 -0.289599 -0.999644 1.141610 11 1 0 0.499729 -2.493929 -0.565016 12 1 0 -0.046097 -1.401794 -1.871247 13 1 0 2.385476 -1.354122 -0.980670 14 1 0 1.814321 -0.712247 -2.584321 15 1 0 2.340683 1.495943 -1.808654 16 1 0 2.255947 0.960392 -0.046484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412662 0.000000 3 C 2.485470 1.369654 0.000000 4 C 3.081813 2.502937 1.415975 0.000000 5 C 2.755849 2.926501 2.618800 1.985789 0.000000 6 C 1.921597 2.436063 2.798401 2.854084 1.407263 7 H 1.079517 2.134917 3.410812 4.144229 3.648474 8 H 1.077610 2.213280 2.913368 3.055277 2.646166 9 H 2.139088 1.081237 2.081423 3.422056 3.896289 10 H 3.401250 2.071391 1.082970 2.138471 3.493249 11 H 4.120357 3.408375 2.132724 1.080329 2.582311 12 H 3.161895 2.970515 2.201932 1.067069 2.168005 13 H 3.606474 3.445970 2.822945 2.103124 1.063250 14 H 3.198109 3.630682 3.340684 2.424748 1.074475 15 H 2.192441 3.171471 3.744700 3.733807 2.122662 16 H 2.233635 2.338286 2.797063 3.235641 2.151238 6 7 8 9 10 6 C 0.000000 7 H 2.531697 0.000000 8 H 2.172808 1.800580 0.000000 9 H 3.234951 2.407436 3.092387 0.000000 10 H 3.672538 4.197327 3.952259 2.293457 0.000000 11 H 3.641277 5.164976 4.122026 4.199737 2.401770 12 H 3.112746 4.234021 2.769876 3.986013 3.049316 13 H 2.146099 4.486690 3.646535 4.302122 3.433038 14 H 2.120580 4.080056 2.707781 4.673726 4.288548 15 H 1.076139 2.485420 2.184428 3.919402 4.674441 16 H 1.071462 2.624430 2.884656 2.829022 3.425363 11 12 13 14 15 11 H 0.000000 12 H 1.787993 0.000000 13 H 2.242313 2.589970 0.000000 14 H 2.996687 2.108342 1.819318 0.000000 15 H 4.566708 3.754666 2.968237 2.398920 0.000000 16 H 3.909668 3.769494 2.499291 3.071380 1.843703 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 1.494188 -0.237371 0.522299 2 6 0 0.696766 -1.199409 -0.136650 3 6 0 -0.670446 -1.209037 -0.217828 4 6 0 -1.582384 -0.286225 0.349423 5 6 0 -0.635094 1.405810 -0.078382 6 6 0 0.706432 1.215296 -0.458381 7 1 0 2.561774 -0.293641 0.372466 8 1 0 1.219839 0.272918 1.430913 9 1 0 1.206183 -1.971987 -0.695839 10 1 0 -1.080275 -1.966185 -0.874783 11 1 0 -2.585819 -0.286008 -0.050865 12 1 0 -1.540766 0.058399 1.358451 13 1 0 -1.395730 1.451888 -0.819874 14 1 0 -0.807965 1.961854 0.824628 15 1 0 1.432494 1.883672 -0.029215 16 1 0 0.933493 0.754713 -1.398772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779948 4.1753162 2.5203998 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 232.6775765292 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= 6.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.001836 0.002720 0.020067 Ang= -2.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724481. 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) = -231.588107016 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.045179635 -0.030120839 -0.018531215 2 6 -0.042834203 -0.030763589 0.013036383 3 6 -0.025874529 0.023827777 0.022908718 4 6 0.035980725 0.034954454 -0.024967207 5 6 -0.031578510 -0.049917912 0.011824480 6 6 -0.031015438 0.058955131 0.006550818 7 1 0.004016049 -0.003409933 -0.000470267 8 1 -0.023877689 0.000800875 0.005157972 9 1 0.004760275 -0.000235257 -0.003304807 10 1 0.003748794 -0.000463977 -0.004312349 11 1 0.002495441 0.003711513 -0.001485387 12 1 -0.023444398 -0.000353564 0.001809809 13 1 0.028894296 0.002141955 -0.006329578 14 1 0.008488283 -0.001797111 -0.000421021 15 1 0.021263921 -0.003565970 0.004573206 16 1 0.023797348 -0.003763553 -0.006039555 ------------------------------------------------------------------- Cartesian Forces: Max 0.058955131 RMS 0.021688649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030645151 RMS 0.005891059 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00430 0.01571 0.01855 0.02352 0.02681 Eigenvalues --- 0.03036 0.03136 0.03677 0.03844 0.03995 Eigenvalues --- 0.04643 0.04790 0.04862 0.05137 0.05559 Eigenvalues --- 0.06083 0.06218 0.07027 0.07199 0.07362 Eigenvalues --- 0.08001 0.08239 0.08713 0.09594 0.11597 Eigenvalues --- 0.12474 0.15882 0.16398 0.29540 0.30639 Eigenvalues --- 0.31150 0.32017 0.33264 0.34363 0.34539 Eigenvalues --- 0.34565 0.34848 0.34853 0.35171 0.36570 Eigenvalues --- 0.39601 0.448961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D61 D35 D6 R7 1 0.24646 0.24319 0.22888 -0.18761 -0.18142 D60 D7 D58 D67 D54 1 0.17842 -0.17510 0.15512 -0.15391 -0.15213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03866 -0.03866 -0.02877 0.00430 2 R2 -0.13982 0.13982 -0.00166 0.01571 3 R3 -0.00098 0.00098 -0.00056 0.01855 4 R4 -0.00227 0.00227 0.00191 0.02352 5 R5 -0.04371 0.04371 0.00889 0.02681 6 R6 -0.00274 0.00274 -0.00126 0.03036 7 R7 0.18142 -0.18142 -0.00541 0.03136 8 R8 0.04083 -0.04083 0.00235 0.03677 9 R9 -0.00218 0.00218 0.00133 0.03844 10 R10 -0.11925 0.11925 0.00370 0.03995 11 R11 -0.00047 0.00047 0.00241 0.04643 12 R12 -0.00867 0.00867 0.00310 0.04790 13 R13 0.04147 -0.04147 -0.00706 0.04862 14 R14 0.05013 -0.05013 -0.00163 0.05137 15 R15 0.01563 -0.01563 -0.00050 0.05559 16 R16 -0.01352 0.01352 0.00050 0.06083 17 R17 0.00348 -0.00348 -0.00166 0.06218 18 R18 -0.00243 0.00243 -0.00109 0.07027 19 R19 0.00102 -0.00102 -0.00611 0.07199 20 R20 0.09488 -0.09488 -0.00043 0.07362 21 R21 0.05958 -0.05958 0.00204 0.08001 22 A1 0.06927 -0.06927 0.00053 0.08239 23 A2 -0.02042 0.02042 -0.01613 0.08713 24 A3 -0.01067 0.01067 0.00062 0.09594 25 A4 -0.01521 0.01521 0.00189 0.11597 26 A5 0.05283 -0.05283 0.00723 0.12474 27 A6 -0.01659 0.01659 0.00176 0.15882 28 A7 -0.00367 0.00367 0.00112 0.16398 29 A8 -0.00481 0.00481 0.00044 0.29540 30 A9 -0.06524 0.06524 0.00141 0.30639 31 A10 0.00765 -0.00765 -0.00044 0.31150 32 A11 -0.01689 0.01689 0.00020 0.32017 33 A12 0.07861 -0.07861 0.00521 0.33264 34 A13 0.00153 -0.00153 -0.00145 0.34363 35 A14 0.00174 -0.00174 0.00003 0.34539 36 A15 -0.00478 0.00478 -0.00872 0.34565 37 A16 0.06377 -0.06377 -0.00286 0.34848 38 A17 -0.02140 0.02140 -0.00053 0.34853 39 A18 -0.02105 0.02105 -0.00127 0.35171 40 A19 0.12646 -0.12646 -0.00377 0.36570 41 A20 -0.01230 0.01230 0.01269 0.39601 42 A21 0.06693 -0.06693 -0.01193 0.44896 43 A22 -0.01775 0.01775 0.000001000.00000 44 A23 -0.03140 0.03140 0.000001000.00000 45 A24 0.00943 -0.00943 0.000001000.00000 46 A25 0.00754 -0.00754 0.000001000.00000 47 A26 0.07983 -0.07983 0.000001000.00000 48 A27 0.03980 -0.03980 0.000001000.00000 49 A28 0.06801 -0.06801 0.000001000.00000 50 A29 -0.02454 0.02454 0.000001000.00000 51 A30 -0.02333 0.02333 0.000001000.00000 52 A31 0.02483 -0.02483 0.000001000.00000 53 A32 -0.01534 0.01534 0.000001000.00000 54 A33 -0.01746 0.01746 0.000001000.00000 55 A34 0.07089 -0.07089 0.000001000.00000 56 A35 0.06284 -0.06284 0.000001000.00000 57 A36 -0.02388 0.02388 0.000001000.00000 58 A37 -0.01390 0.01390 0.000001000.00000 59 A38 -0.01337 0.01337 0.000001000.00000 60 A39 -0.04033 0.04033 0.000001000.00000 61 A40 -0.06578 0.06578 0.000001000.00000 62 A41 -0.05112 0.05112 0.000001000.00000 63 A42 -0.07712 0.07712 0.000001000.00000 64 A43 -0.05574 0.05574 0.000001000.00000 65 A44 -0.05612 0.05612 0.000001000.00000 66 D1 0.07530 -0.07530 0.000001000.00000 67 D2 0.06280 -0.06280 0.000001000.00000 68 D3 0.05788 -0.05788 0.000001000.00000 69 D4 0.04538 -0.04538 0.000001000.00000 70 D5 -0.01789 0.01789 0.000001000.00000 71 D6 0.18761 -0.18761 0.000001000.00000 72 D7 0.17510 -0.17510 0.000001000.00000 73 D8 0.11184 -0.11184 0.000001000.00000 74 D9 -0.01185 0.01185 0.000001000.00000 75 D10 -0.01094 0.01094 0.000001000.00000 76 D11 -0.02135 0.02135 0.000001000.00000 77 D12 -0.00472 0.00472 0.000001000.00000 78 D13 -0.00381 0.00381 0.000001000.00000 79 D14 -0.01422 0.01422 0.000001000.00000 80 D15 -0.00239 0.00239 0.000001000.00000 81 D16 -0.00149 0.00149 0.000001000.00000 82 D17 -0.01190 0.01190 0.000001000.00000 83 D18 -0.11416 0.11416 0.000001000.00000 84 D19 0.01192 -0.01192 0.000001000.00000 85 D20 -0.00338 0.00338 0.000001000.00000 86 D21 -0.02097 0.02097 0.000001000.00000 87 D22 0.00943 -0.00943 0.000001000.00000 88 D23 -0.00816 0.00816 0.000001000.00000 89 D24 0.09177 -0.09177 0.000001000.00000 90 D25 0.07418 -0.07418 0.000001000.00000 91 D26 0.03731 -0.03731 0.000001000.00000 92 D27 0.05522 -0.05522 0.000001000.00000 93 D28 0.07588 -0.07588 0.000001000.00000 94 D29 -0.12453 0.12453 0.000001000.00000 95 D30 -0.10675 0.10675 0.000001000.00000 96 D31 -0.24646 0.24646 0.000001000.00000 97 D32 -0.12841 0.12841 0.000001000.00000 98 D33 -0.10695 0.10695 0.000001000.00000 99 D34 -0.08917 0.08917 0.000001000.00000 100 D35 -0.22888 0.22888 0.000001000.00000 101 D36 -0.11083 0.11083 0.000001000.00000 102 D37 0.13836 -0.13836 0.000001000.00000 103 D38 0.14467 -0.14467 0.000001000.00000 104 D39 0.13620 -0.13620 0.000001000.00000 105 D40 0.13213 -0.13213 0.000001000.00000 106 D41 0.13844 -0.13844 0.000001000.00000 107 D42 0.12998 -0.12998 0.000001000.00000 108 D43 0.12627 -0.12627 0.000001000.00000 109 D44 0.13258 -0.13258 0.000001000.00000 110 D45 0.12412 -0.12412 0.000001000.00000 111 D46 0.12253 -0.12253 0.000001000.00000 112 D47 0.05870 -0.05870 0.000001000.00000 113 D48 -0.01323 0.01323 0.000001000.00000 114 D49 -0.07707 0.07707 0.000001000.00000 115 D50 -0.04878 0.04878 0.000001000.00000 116 D51 -0.11262 0.11262 0.000001000.00000 117 D52 0.09541 -0.09541 0.000001000.00000 118 D53 0.12612 -0.12612 0.000001000.00000 119 D54 0.15213 -0.15213 0.000001000.00000 120 D55 -0.08593 0.08593 0.000001000.00000 121 D56 -0.15070 0.15070 0.000001000.00000 122 D57 -0.02550 0.02550 0.000001000.00000 123 D58 -0.15512 0.15512 0.000001000.00000 124 D59 -0.02992 0.02992 0.000001000.00000 125 D60 -0.17842 0.17842 0.000001000.00000 126 D61 -0.24319 0.24319 0.000001000.00000 127 D62 -0.11799 0.11799 0.000001000.00000 128 D63 -0.04390 0.04390 0.000001000.00000 129 D64 -0.10868 0.10868 0.000001000.00000 130 D65 0.01653 -0.01653 0.000001000.00000 131 D66 0.10875 -0.10875 0.000001000.00000 132 D67 0.15391 -0.15391 0.000001000.00000 133 D68 0.05175 -0.05175 0.000001000.00000 134 D69 -0.04887 0.04887 0.000001000.00000 135 D70 -0.08488 0.08488 0.000001000.00000 136 D71 0.01815 -0.01815 0.000001000.00000 137 D72 -0.10518 0.10518 0.000001000.00000 138 D73 -0.01953 0.01953 0.000001000.00000 139 D74 0.11012 -0.11012 0.000001000.00000 140 D75 -0.05263 0.05263 0.000001000.00000 RFO step: Lambda0=3.099704145D-02 Lambda=-9.55169787D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.07085082 RMS(Int)= 0.00636795 Iteration 2 RMS(Cart)= 0.00501301 RMS(Int)= 0.00238814 Iteration 3 RMS(Cart)= 0.00002090 RMS(Int)= 0.00238799 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00238799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66954 0.00806 0.00000 -0.02563 -0.02663 2.64292 R2 3.63129 -0.01420 0.00000 0.10290 0.10381 3.73510 R3 2.03999 -0.00313 0.00000 -0.00269 -0.00269 2.03730 R4 2.03639 -0.00581 0.00000 -0.00371 -0.00441 2.03197 R5 2.58827 -0.03065 0.00000 0.01381 0.01368 2.60195 R6 2.04324 -0.00408 0.00000 -0.00235 -0.00235 2.04089 R7 4.41872 0.01600 0.00000 -0.05694 -0.05385 4.36487 R8 2.67580 0.01273 0.00000 -0.02965 -0.03001 2.64579 R9 2.04652 -0.00444 0.00000 -0.00368 -0.00368 2.04284 R10 3.75260 -0.01092 0.00000 0.09235 0.08544 3.83804 R11 2.04153 -0.00342 0.00000 -0.00362 -0.00362 2.03791 R12 2.01647 0.00180 0.00000 0.00666 0.01000 2.02647 R13 3.97433 0.00721 0.00000 0.00057 -0.00021 3.97412 R14 2.65934 0.01884 0.00000 -0.02728 -0.02760 2.63174 R15 4.09694 -0.00204 0.00000 -0.01256 -0.01761 4.07932 R16 2.00925 -0.00043 0.00000 0.01152 0.01593 2.02518 R17 2.03046 -0.00038 0.00000 -0.00243 -0.00122 2.02924 R18 2.03361 -0.00579 0.00000 -0.00228 -0.00190 2.03171 R19 2.02477 -0.00406 0.00000 -0.00603 -0.00593 2.01884 R20 4.12797 0.00625 0.00000 -0.00311 -0.00297 4.12500 R21 3.98419 0.00100 0.00000 -0.03196 -0.02695 3.95724 A1 1.61617 0.00891 0.00000 -0.02011 -0.02090 1.59527 A2 2.04654 -0.00296 0.00000 0.01245 0.01320 2.05974 A3 2.17984 -0.00093 0.00000 -0.00208 -0.00400 2.17584 A4 1.95410 -0.00678 0.00000 -0.01471 -0.01413 1.93998 A5 1.53875 0.00396 0.00000 -0.02487 -0.02487 1.51389 A6 1.97522 0.00095 0.00000 0.01465 0.01394 1.98916 A7 2.20919 -0.00361 0.00000 -0.02468 -0.02906 2.18013 A8 2.05092 0.00205 0.00000 0.01321 0.01528 2.06620 A9 1.18694 -0.00855 0.00000 0.03101 0.03192 1.21887 A10 2.02042 0.00135 0.00000 0.00975 0.01165 2.03207 A11 1.64581 0.00543 0.00000 0.02314 0.02199 1.66780 A12 1.84449 -0.00056 0.00000 -0.09134 -0.09071 1.75378 A13 2.23263 -0.00483 0.00000 -0.03832 -0.04448 2.18815 A14 2.00273 0.00507 0.00000 0.02368 0.02655 2.02927 A15 2.04310 -0.00033 0.00000 0.01437 0.01743 2.06052 A16 1.73329 0.00834 0.00000 -0.02276 -0.02585 1.70744 A17 2.03744 -0.00310 0.00000 0.01428 0.01413 2.05157 A18 2.17023 -0.00165 0.00000 0.01022 0.00950 2.17973 A19 1.83249 0.00730 0.00000 -0.10055 -0.10428 1.72821 A20 1.94237 -0.00379 0.00000 -0.00431 -0.00434 1.93803 A21 1.48060 0.00367 0.00000 -0.05207 -0.05146 1.42913 A22 1.96766 0.00048 0.00000 0.01442 0.01309 1.98075 A23 1.44674 -0.00352 0.00000 0.02248 0.02726 1.47401 A24 1.82902 0.00349 0.00000 0.01245 0.00822 1.83724 A25 1.97966 -0.00515 0.00000 -0.01623 -0.01979 1.95988 A26 1.41608 0.00898 0.00000 -0.04459 -0.04200 1.37408 A27 1.75498 0.00222 0.00000 -0.03303 -0.03420 1.72078 A28 2.08639 -0.00612 0.00000 -0.09686 -0.10079 1.98560 A29 2.09385 -0.00044 0.00000 0.02710 0.02661 2.12045 A30 2.03797 -0.00108 0.00000 0.01903 0.01868 2.05666 A31 1.76223 0.00930 0.00000 0.01774 0.01575 1.77799 A32 2.03596 -0.00124 0.00000 0.00029 -0.00245 2.03351 A33 1.93407 -0.00744 0.00000 -0.00937 -0.01191 1.92215 A34 1.56020 0.00715 0.00000 -0.03698 -0.03694 1.52326 A35 1.60688 0.00418 0.00000 -0.03398 -0.03229 1.57460 A36 2.03914 -0.00232 0.00000 0.01919 0.01957 2.05871 A37 2.09117 0.00053 0.00000 0.00262 0.00047 2.09165 A38 2.06465 0.00022 0.00000 0.01435 0.01287 2.07752 A39 1.32925 -0.00327 0.00000 0.01336 0.01369 1.34293 A40 1.14869 -0.00464 0.00000 0.05114 0.04962 1.19831 A41 1.63655 -0.00470 0.00000 0.03034 0.02224 1.65879 A42 1.20247 -0.00862 0.00000 0.04537 0.04171 1.24418 A43 1.31079 -0.00610 0.00000 0.02335 0.02353 1.33432 A44 1.43443 -0.00053 0.00000 0.04099 0.03926 1.47369 D1 -0.95834 -0.00382 0.00000 -0.08194 -0.08026 -1.03860 D2 2.10146 -0.00698 0.00000 -0.10787 -0.10741 1.99405 D3 -2.98979 -0.00034 0.00000 -0.05659 -0.05513 -3.04493 D4 0.07001 -0.00350 0.00000 -0.08252 -0.08228 -0.01227 D5 -1.61940 0.00194 0.00000 0.01495 0.01442 -1.60498 D6 0.60502 0.00718 0.00000 -0.12638 -0.12510 0.47992 D7 -2.61836 0.00401 0.00000 -0.15231 -0.15225 -2.77061 D8 1.97542 0.00945 0.00000 -0.05484 -0.05555 1.91987 D9 1.20262 0.00210 0.00000 0.01499 0.01292 1.21554 D10 -3.01034 0.00117 0.00000 0.01823 0.01690 -2.99345 D11 -0.94575 0.00168 0.00000 0.03103 0.03024 -0.91550 D12 -2.97149 0.00122 0.00000 0.01460 0.01360 -2.95789 D13 -0.90127 0.00030 0.00000 0.01784 0.01758 -0.88369 D14 1.16333 0.00081 0.00000 0.03064 0.03093 1.19426 D15 -0.97652 0.00296 0.00000 0.01774 0.01658 -0.95994 D16 1.09370 0.00204 0.00000 0.02098 0.02056 1.11426 D17 -3.12489 0.00255 0.00000 0.03378 0.03391 -3.09098 D18 -2.07131 -0.01240 0.00000 0.03840 0.03964 -2.03167 D19 1.50747 -0.00429 0.00000 -0.02864 -0.02791 1.47957 D20 -0.02048 -0.00213 0.00000 -0.01022 -0.00941 -0.02989 D21 3.01263 -0.00314 0.00000 -0.01185 -0.01334 2.99929 D22 -3.08152 0.00095 0.00000 0.01514 0.01706 -3.06446 D23 -0.04841 -0.00006 0.00000 0.01351 0.01313 -0.03528 D24 -1.16675 0.00359 0.00000 -0.07392 -0.07163 -1.23838 D25 1.86636 0.00257 0.00000 -0.07556 -0.07555 1.79080 D26 -0.80994 0.00607 0.00000 -0.00297 -0.00251 -0.81245 D27 1.42215 0.00150 0.00000 -0.04741 -0.04895 1.37320 D28 -2.79663 0.00476 0.00000 -0.05030 -0.05010 -2.84673 D29 0.75146 0.00273 0.00000 0.14245 0.14089 0.89235 D30 2.83959 0.00226 0.00000 0.12868 0.12475 2.96433 D31 -0.82080 -0.00718 0.00000 0.21997 0.22029 -0.60051 D32 1.27730 0.00347 0.00000 0.14948 0.14381 1.42111 D33 -2.27949 0.00349 0.00000 0.14372 0.14448 -2.13501 D34 -0.19136 0.00302 0.00000 0.12995 0.12834 -0.06302 D35 2.43143 -0.00642 0.00000 0.22124 0.22389 2.65532 D36 -1.75365 0.00422 0.00000 0.15075 0.14740 -1.60625 D37 -0.26162 -0.00260 0.00000 -0.17341 -0.17665 -0.43827 D38 1.81371 0.00028 0.00000 -0.16304 -0.16451 1.64920 D39 -2.45114 0.00001 0.00000 -0.16586 -0.16733 -2.61847 D40 -2.41858 -0.00207 0.00000 -0.17498 -0.17651 -2.59510 D41 -0.34325 0.00080 0.00000 -0.16461 -0.16438 -0.50763 D42 1.67509 0.00054 0.00000 -0.16743 -0.16720 1.50789 D43 1.90261 -0.00376 0.00000 -0.17021 -0.17134 1.73128 D44 -2.30524 -0.00088 0.00000 -0.15984 -0.15920 -2.46444 D45 -0.28690 -0.00115 0.00000 -0.16266 -0.16202 -0.44892 D46 1.70614 0.01258 0.00000 -0.06281 -0.06700 1.63914 D47 1.84871 0.01297 0.00000 0.01847 0.01318 1.86189 D48 -1.93626 0.00257 0.00000 0.02533 0.02550 -1.91077 D49 -1.79370 0.00296 0.00000 0.10662 0.10567 -1.68802 D50 -0.39354 0.00021 0.00000 0.05913 0.06296 -0.33058 D51 -0.25097 0.00060 0.00000 0.14041 0.14313 -0.10784 D52 -1.44121 -0.00399 0.00000 -0.13203 -0.13046 -1.57167 D53 2.82007 0.00011 0.00000 -0.15304 -0.15178 2.66829 D54 0.87032 0.00054 0.00000 -0.17287 -0.17193 0.69840 D55 -0.61650 0.00343 0.00000 0.11888 0.11976 -0.49673 D56 -2.36788 0.00017 0.00000 0.16023 0.16267 -2.20521 D57 1.21973 0.00388 0.00000 0.07040 0.07098 1.29072 D58 -1.80609 -0.00011 0.00000 0.16364 0.16002 -1.64608 D59 1.78152 0.00359 0.00000 0.07381 0.06833 1.84985 D60 -2.24330 -0.00444 0.00000 0.17152 0.17233 -2.07098 D61 2.28850 -0.00770 0.00000 0.21287 0.21523 2.50373 D62 -0.40707 -0.00399 0.00000 0.12303 0.12355 -0.28353 D63 1.41225 0.00162 0.00000 0.07602 0.07238 1.48463 D64 -0.33913 -0.00164 0.00000 0.11737 0.11528 -0.22385 D65 -3.03470 0.00206 0.00000 0.02754 0.02360 -3.01110 D66 -1.49527 -0.00075 0.00000 -0.14251 -0.13875 -1.63402 D67 0.84352 0.00270 0.00000 -0.16611 -0.16464 0.67888 D68 1.95471 -0.00097 0.00000 -0.04193 -0.04599 1.90871 D69 -0.37965 -0.00109 0.00000 0.05555 0.05932 -0.32033 D70 -1.70028 -0.00697 0.00000 0.05877 0.05857 -1.64171 D71 1.50416 -0.00425 0.00000 -0.02833 -0.03124 1.47292 D72 -2.07647 -0.00780 0.00000 0.05698 0.05640 -2.02007 D73 -1.49915 0.00477 0.00000 0.01900 0.02114 -1.47802 D74 2.09488 0.00917 0.00000 -0.07328 -0.07317 2.02171 D75 0.98330 -0.00262 0.00000 0.04391 0.04387 1.02717 Item Value Threshold Converged? Maximum Force 0.030645 0.000450 NO RMS Force 0.005891 0.000300 NO Maximum Displacement 0.357109 0.001800 NO RMS Displacement 0.072693 0.001200 NO Predicted change in Energy= 8.756669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263351 1.562860 -0.972490 2 6 0 -0.046454 0.789924 0.151161 3 6 0 -0.045731 -0.586546 0.185349 4 6 0 0.230525 -1.424142 -0.902019 5 6 0 1.981263 -0.567629 -1.473218 6 6 0 2.068900 0.766310 -1.082799 7 1 0 0.316890 2.632855 -0.851966 8 1 0 0.127513 1.244159 -1.990426 9 1 0 -0.207363 1.294062 1.092615 10 1 0 -0.172693 -1.041045 1.157933 11 1 0 0.361306 -2.475562 -0.701048 12 1 0 -0.029566 -1.212821 -1.920672 13 1 0 2.331703 -1.359813 -0.842238 14 1 0 1.928291 -0.779977 -2.524510 15 1 0 2.290072 1.498975 -1.837912 16 1 0 2.243382 1.009723 -0.057315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398571 0.000000 3 C 2.460908 1.376894 0.000000 4 C 2.988014 2.467386 1.400092 0.000000 5 C 2.782253 2.931415 2.619143 2.031002 0.000000 6 C 1.976529 2.449069 2.812487 2.865377 1.392659 7 H 1.078092 2.129479 3.401773 4.058226 3.660490 8 H 1.075275 2.196130 2.848770 2.883587 2.643192 9 H 2.135060 1.079992 2.094264 3.399845 3.852204 10 H 3.392516 2.093317 1.081022 2.133718 3.433163 11 H 4.048720 3.399401 2.125973 1.078414 2.619298 12 H 2.947754 2.881624 2.197227 1.072360 2.158685 13 H 3.582885 3.356164 2.702974 2.103012 1.071681 14 H 3.266446 3.677420 3.358201 2.435125 1.073830 15 H 2.204685 3.149368 3.728131 3.696247 2.121135 16 H 2.250339 2.309788 2.801249 3.269376 2.135773 6 7 8 9 10 6 C 0.000000 7 H 2.570372 0.000000 8 H 2.195702 1.805666 0.000000 9 H 3.192542 2.418389 3.101576 0.000000 10 H 3.648583 4.216270 3.901852 2.336278 0.000000 11 H 3.683931 5.110839 3.943790 4.213155 2.408071 12 H 3.003756 4.006418 2.462983 3.923770 3.086714 13 H 2.155768 4.472244 3.599647 4.151333 3.220916 14 H 2.118797 4.128127 2.761371 4.684682 4.247667 15 H 1.075133 2.480165 2.182854 3.855796 4.635947 16 H 1.068322 2.641476 2.875548 2.722010 3.394098 11 12 13 14 15 11 H 0.000000 12 H 1.798549 0.000000 13 H 2.268765 2.600042 0.000000 14 H 2.942017 2.094081 1.824552 0.000000 15 H 4.561748 3.569510 3.027502 2.407472 0.000000 16 H 4.012956 3.684846 2.497720 3.064206 1.847180 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 1.452920 -0.272610 0.566994 2 6 0 0.703428 -1.184879 -0.182692 3 6 0 -0.671068 -1.197859 -0.262858 4 6 0 -1.530815 -0.326259 0.416410 5 6 0 -0.644429 1.417739 -0.129265 6 6 0 0.701646 1.250135 -0.444687 7 1 0 2.526880 -0.306244 0.478901 8 1 0 1.102713 0.223539 1.454353 9 1 0 1.228976 -1.875430 -0.825594 10 1 0 -1.101699 -1.874872 -0.987303 11 1 0 -2.572449 -0.335086 0.137311 12 1 0 -1.354692 0.067708 1.398106 13 1 0 -1.409320 1.329341 -0.874671 14 1 0 -0.887092 1.999863 0.739848 15 1 0 1.418742 1.872601 0.059515 16 1 0 0.977851 0.780982 -1.363881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821239 4.2376536 2.5668376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1171030480 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006651 0.000509 -0.003077 Ang= -0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. 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) = -231.579189449 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.028917260 -0.021637422 -0.008951546 2 6 -0.038826494 -0.023580815 0.011336103 3 6 -0.025449460 0.017712353 0.013839861 4 6 0.021843902 0.025095125 -0.015060056 5 6 -0.014559450 -0.040553616 0.006909442 6 6 -0.019720909 0.038335820 0.000401438 7 1 0.003844903 -0.002471796 -0.000745534 8 1 -0.021142782 0.000315239 0.004569875 9 1 0.003696552 0.000820295 -0.003928970 10 1 0.002858199 -0.000239405 -0.004400277 11 1 0.003497716 0.002611717 -0.001731899 12 1 -0.021947686 0.000380460 0.005834596 13 1 0.025040723 0.006831722 -0.007291963 14 1 0.008636352 -0.001381545 -0.000134698 15 1 0.019498475 -0.001664816 0.004582900 16 1 0.023812699 -0.000573315 -0.005229273 ------------------------------------------------------------------- Cartesian Forces: Max 0.040553616 RMS 0.016274408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023377866 RMS 0.004730822 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00407 0.01563 0.01860 0.02351 0.02568 Eigenvalues --- 0.02964 0.03057 0.03719 0.03726 0.03918 Eigenvalues --- 0.04568 0.04737 0.05022 0.05066 0.05553 Eigenvalues --- 0.06073 0.06394 0.07179 0.07377 0.07455 Eigenvalues --- 0.07997 0.08371 0.09306 0.09484 0.11697 Eigenvalues --- 0.12221 0.15855 0.16135 0.29663 0.30760 Eigenvalues --- 0.31160 0.32416 0.33468 0.34362 0.34426 Eigenvalues --- 0.34539 0.34847 0.34853 0.35526 0.36674 Eigenvalues --- 0.39635 0.448901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D61 D31 R7 D35 D6 1 0.25770 0.25119 -0.22148 0.22027 -0.19846 D60 D7 R2 D46 D56 1 0.18574 -0.16875 0.15846 -0.15359 0.14952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04576 -0.04576 -0.02952 0.00407 2 R2 -0.15846 0.15846 -0.00222 0.01563 3 R3 -0.00372 0.00372 -0.00099 0.01860 4 R4 -0.00617 0.00617 0.00709 0.02351 5 R5 -0.05882 0.05882 -0.00640 0.02568 6 R6 -0.00553 0.00553 -0.00051 0.02964 7 R7 0.22148 -0.22148 -0.00363 0.03057 8 R8 0.04674 -0.04674 0.00214 0.03719 9 R9 -0.00494 0.00494 0.00014 0.03726 10 R10 -0.12530 0.12530 0.00396 0.03918 11 R11 -0.00337 0.00337 0.00253 0.04568 12 R12 -0.01095 0.01095 0.00401 0.04737 13 R13 0.05730 -0.05730 0.00490 0.05022 14 R14 0.05814 -0.05814 -0.00139 0.05066 15 R15 0.01915 -0.01915 0.00032 0.05553 16 R16 -0.01508 0.01508 -0.00118 0.06073 17 R17 0.00237 -0.00237 -0.00087 0.06394 18 R18 -0.00613 0.00613 -0.00070 0.07179 19 R19 -0.00222 0.00222 -0.00167 0.07377 20 R20 0.12940 -0.12940 -0.00242 0.07455 21 R21 0.05890 -0.05890 0.00091 0.07997 22 A1 0.08911 -0.08911 0.00116 0.08371 23 A2 -0.02259 0.02259 -0.00762 0.09306 24 A3 -0.00722 0.00722 0.00551 0.09484 25 A4 -0.02758 0.02758 0.00363 0.11697 26 A5 0.06088 -0.06088 0.00523 0.12221 27 A6 -0.01676 0.01676 0.00183 0.15855 28 A7 -0.01201 0.01201 0.00037 0.16135 29 A8 -0.00105 0.00105 0.00131 0.29663 30 A9 -0.07858 0.07858 0.00155 0.30760 31 A10 0.01039 -0.01039 -0.00083 0.31160 32 A11 -0.01229 0.01229 0.00011 0.32416 33 A12 0.06831 -0.06831 -0.00275 0.33468 34 A13 -0.00733 0.00733 -0.00061 0.34362 35 A14 0.00700 -0.00700 0.00613 0.34426 36 A15 -0.00256 0.00256 -0.00136 0.34539 37 A16 0.08504 -0.08504 -0.00260 0.34847 38 A17 -0.02414 0.02414 -0.00018 0.34853 39 A18 -0.01379 0.01379 -0.00301 0.35526 40 A19 0.13927 -0.13927 -0.00612 0.36674 41 A20 -0.02038 0.02038 0.00770 0.39635 42 A21 0.07006 -0.07006 -0.00869 0.44890 43 A22 -0.01852 0.01852 0.000001000.00000 44 A23 -0.04522 0.04522 0.000001000.00000 45 A24 0.02718 -0.02718 0.000001000.00000 46 A25 0.00910 -0.00910 0.000001000.00000 47 A26 0.08898 -0.08898 0.000001000.00000 48 A27 0.04462 -0.04462 0.000001000.00000 49 A28 0.05926 -0.05926 0.000001000.00000 50 A29 -0.01942 0.01942 0.000001000.00000 51 A30 -0.02381 0.02381 0.000001000.00000 52 A31 0.04860 -0.04860 0.000001000.00000 53 A32 -0.01367 0.01367 0.000001000.00000 54 A33 -0.02978 0.02978 0.000001000.00000 55 A34 0.08329 -0.08329 0.000001000.00000 56 A35 0.07476 -0.07476 0.000001000.00000 57 A36 -0.02671 0.02671 0.000001000.00000 58 A37 -0.01200 0.01200 0.000001000.00000 59 A38 -0.00626 0.00626 0.000001000.00000 60 A39 -0.05195 0.05195 0.000001000.00000 61 A40 -0.07000 0.07000 0.000001000.00000 62 A41 -0.04840 0.04840 0.000001000.00000 63 A42 -0.08659 0.08659 0.000001000.00000 64 A43 -0.07231 0.07231 0.000001000.00000 65 A44 -0.05900 0.05900 0.000001000.00000 66 D1 0.06276 -0.06276 0.000001000.00000 67 D2 0.03305 -0.03305 0.000001000.00000 68 D3 0.04780 -0.04780 0.000001000.00000 69 D4 0.01809 -0.01809 0.000001000.00000 70 D5 -0.02179 0.02179 0.000001000.00000 71 D6 0.19846 -0.19846 0.000001000.00000 72 D7 0.16875 -0.16875 0.000001000.00000 73 D8 0.12887 -0.12887 0.000001000.00000 74 D9 0.00311 -0.00311 0.000001000.00000 75 D10 0.00267 -0.00267 0.000001000.00000 76 D11 -0.00934 0.00934 0.000001000.00000 77 D12 0.01250 -0.01250 0.000001000.00000 78 D13 0.01206 -0.01206 0.000001000.00000 79 D14 0.00004 -0.00004 0.000001000.00000 80 D15 0.01559 -0.01559 0.000001000.00000 81 D16 0.01516 -0.01516 0.000001000.00000 82 D17 0.00314 -0.00314 0.000001000.00000 83 D18 -0.14552 0.14552 0.000001000.00000 84 D19 0.00103 -0.00103 0.000001000.00000 85 D20 -0.00922 0.00922 0.000001000.00000 86 D21 -0.04018 0.04018 0.000001000.00000 87 D22 0.02058 -0.02058 0.000001000.00000 88 D23 -0.01039 0.01039 0.000001000.00000 89 D24 0.09423 -0.09423 0.000001000.00000 90 D25 0.06326 -0.06326 0.000001000.00000 91 D26 0.05684 -0.05684 0.000001000.00000 92 D27 0.05963 -0.05963 0.000001000.00000 93 D28 0.08152 -0.08152 0.000001000.00000 94 D29 -0.10816 0.10816 0.000001000.00000 95 D30 -0.08655 0.08655 0.000001000.00000 96 D31 -0.25119 0.25119 0.000001000.00000 97 D32 -0.10371 0.10371 0.000001000.00000 98 D33 -0.07724 0.07724 0.000001000.00000 99 D34 -0.05563 0.05563 0.000001000.00000 100 D35 -0.22027 0.22027 0.000001000.00000 101 D36 -0.07279 0.07279 0.000001000.00000 102 D37 0.12083 -0.12083 0.000001000.00000 103 D38 0.13176 -0.13176 0.000001000.00000 104 D39 0.11759 -0.11759 0.000001000.00000 105 D40 0.11015 -0.11015 0.000001000.00000 106 D41 0.12108 -0.12108 0.000001000.00000 107 D42 0.10691 -0.10691 0.000001000.00000 108 D43 0.10501 -0.10501 0.000001000.00000 109 D44 0.11594 -0.11594 0.000001000.00000 110 D45 0.10177 -0.10177 0.000001000.00000 111 D46 0.15359 -0.15359 0.000001000.00000 112 D47 0.10013 -0.10013 0.000001000.00000 113 D48 -0.00650 0.00650 0.000001000.00000 114 D49 -0.05995 0.05995 0.000001000.00000 115 D50 -0.05062 0.05062 0.000001000.00000 116 D51 -0.10407 0.10407 0.000001000.00000 117 D52 0.07105 -0.07105 0.000001000.00000 118 D53 0.10521 -0.10521 0.000001000.00000 119 D54 0.13569 -0.13569 0.000001000.00000 120 D55 -0.07755 0.07755 0.000001000.00000 121 D56 -0.14952 0.14952 0.000001000.00000 122 D57 -0.00948 0.00948 0.000001000.00000 123 D58 -0.14389 0.14389 0.000001000.00000 124 D59 -0.00386 0.00386 0.000001000.00000 125 D60 -0.18574 0.18574 0.000001000.00000 126 D61 -0.25770 0.25770 0.000001000.00000 127 D62 -0.11767 0.11767 0.000001000.00000 128 D63 -0.02799 0.02799 0.000001000.00000 129 D64 -0.09995 0.09995 0.000001000.00000 130 D65 0.04008 -0.04008 0.000001000.00000 131 D66 0.08475 -0.08475 0.000001000.00000 132 D67 0.13890 -0.13890 0.000001000.00000 133 D68 0.06214 -0.06214 0.000001000.00000 134 D69 -0.05120 0.05120 0.000001000.00000 135 D70 -0.09589 0.09589 0.000001000.00000 136 D71 0.01079 -0.01079 0.000001000.00000 137 D72 -0.12923 0.12923 0.000001000.00000 138 D73 -0.02118 0.02118 0.000001000.00000 139 D74 0.12450 -0.12450 0.000001000.00000 140 D75 -0.04873 0.04873 0.000001000.00000 RFO step: Lambda0=3.162925080D-02 Lambda=-6.84768753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05033844 RMS(Int)= 0.00304014 Iteration 2 RMS(Cart)= 0.00253518 RMS(Int)= 0.00123802 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00123801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64292 0.00281 0.00000 -0.03220 -0.03274 2.61018 R2 3.73510 -0.00519 0.00000 0.14001 0.14059 3.87569 R3 2.03730 -0.00235 0.00000 0.00048 0.00048 2.03777 R4 2.03197 -0.00509 0.00000 0.00018 -0.00028 2.03169 R5 2.60195 -0.02338 0.00000 0.02887 0.02879 2.63074 R6 2.04089 -0.00359 0.00000 0.00060 0.00060 2.04149 R7 4.36487 0.01888 0.00000 -0.04844 -0.04716 4.31771 R8 2.64579 0.00778 0.00000 -0.03306 -0.03282 2.61296 R9 2.04284 -0.00419 0.00000 -0.00061 -0.00061 2.04222 R10 3.83804 -0.00415 0.00000 0.11347 0.11023 3.94827 R11 2.03791 -0.00244 0.00000 0.00011 0.00011 2.03802 R12 2.02647 -0.00274 0.00000 0.00287 0.00427 2.03074 R13 3.97412 0.00985 0.00000 0.01090 0.01083 3.98494 R14 2.63174 0.01307 0.00000 -0.03529 -0.03546 2.59628 R15 4.07932 0.00084 0.00000 0.01089 0.00838 4.08770 R16 2.02518 -0.00661 0.00000 0.00464 0.00639 2.03157 R17 2.02924 -0.00183 0.00000 -0.00186 -0.00109 2.02816 R18 2.03171 -0.00595 0.00000 0.00051 0.00079 2.03250 R19 2.01884 -0.00251 0.00000 -0.00100 -0.00112 2.01771 R20 4.12500 0.00838 0.00000 -0.01848 -0.01866 4.10633 R21 3.95724 0.00435 0.00000 0.00327 0.00590 3.96314 A1 1.59527 0.00816 0.00000 -0.03323 -0.03367 1.56160 A2 2.05974 -0.00217 0.00000 0.01476 0.01512 2.07486 A3 2.17584 -0.00013 0.00000 -0.00205 -0.00448 2.17136 A4 1.93998 -0.00599 0.00000 -0.00061 -0.00029 1.93969 A5 1.51389 0.00236 0.00000 -0.03252 -0.03244 1.48145 A6 1.98916 0.00043 0.00000 0.01149 0.01101 2.00017 A7 2.18013 -0.00309 0.00000 -0.00773 -0.01048 2.16966 A8 2.06620 0.00031 0.00000 0.00266 0.00414 2.07034 A9 1.21887 -0.00669 0.00000 0.03629 0.03702 1.25588 A10 2.03207 0.00253 0.00000 0.00449 0.00568 2.03775 A11 1.66780 0.00350 0.00000 0.01342 0.01240 1.68020 A12 1.75378 0.00001 0.00000 -0.06135 -0.06132 1.69246 A13 2.18815 -0.00336 0.00000 -0.01479 -0.01766 2.17049 A14 2.02927 0.00409 0.00000 0.00894 0.01026 2.03953 A15 2.06052 -0.00089 0.00000 0.00597 0.00741 2.06794 A16 1.70744 0.00751 0.00000 -0.03605 -0.03749 1.66995 A17 2.05157 -0.00203 0.00000 0.01857 0.01846 2.07003 A18 2.17973 -0.00071 0.00000 0.00204 -0.00075 2.17898 A19 1.72821 0.00677 0.00000 -0.09067 -0.09185 1.63635 A20 1.93803 -0.00419 0.00000 0.00044 0.00039 1.93842 A21 1.42913 0.00289 0.00000 -0.04713 -0.04675 1.38239 A22 1.98075 0.00003 0.00000 0.01266 0.01204 1.99279 A23 1.47401 -0.00207 0.00000 0.03291 0.03540 1.50940 A24 1.83724 0.00108 0.00000 -0.01110 -0.01441 1.82283 A25 1.95988 -0.00522 0.00000 -0.01733 -0.01931 1.94056 A26 1.37408 0.00811 0.00000 -0.04633 -0.04477 1.32932 A27 1.72078 0.00130 0.00000 -0.03239 -0.03266 1.68812 A28 1.98560 -0.00578 0.00000 -0.07114 -0.07244 1.91315 A29 2.12045 -0.00053 0.00000 0.01365 0.01167 2.13212 A30 2.05666 -0.00041 0.00000 0.01953 0.01902 2.07568 A31 1.77799 0.00736 0.00000 -0.01119 -0.01312 1.76487 A32 2.03351 -0.00054 0.00000 0.00508 0.00285 2.03635 A33 1.92215 -0.00584 0.00000 0.00661 0.00548 1.92764 A34 1.52326 0.00562 0.00000 -0.04551 -0.04524 1.47802 A35 1.57460 0.00272 0.00000 -0.04416 -0.04331 1.53128 A36 2.05871 -0.00162 0.00000 0.02150 0.02163 2.08033 A37 2.09165 0.00065 0.00000 0.00429 0.00278 2.09443 A38 2.07752 0.00014 0.00000 0.00343 0.00101 2.07853 A39 1.34293 -0.00152 0.00000 0.02853 0.02894 1.37187 A40 1.19831 -0.00224 0.00000 0.05164 0.05109 1.24941 A41 1.65879 -0.00293 0.00000 0.02446 0.02072 1.67952 A42 1.24418 -0.00573 0.00000 0.05192 0.05024 1.29442 A43 1.33432 -0.00423 0.00000 0.04020 0.04056 1.37487 A44 1.47369 -0.00071 0.00000 0.03643 0.03589 1.50958 D1 -1.03860 -0.00253 0.00000 -0.05139 -0.05077 -1.08937 D2 1.99405 -0.00523 0.00000 -0.05770 -0.05757 1.93648 D3 -3.04493 0.00017 0.00000 -0.03485 -0.03413 -3.07906 D4 -0.01227 -0.00254 0.00000 -0.04117 -0.04093 -0.05320 D5 -1.60498 0.00112 0.00000 0.01352 0.01333 -1.59164 D6 0.47992 0.00598 0.00000 -0.11388 -0.11321 0.36671 D7 -2.77061 0.00327 0.00000 -0.12020 -0.12001 -2.89063 D8 1.91987 0.00693 0.00000 -0.06551 -0.06575 1.85412 D9 1.21554 0.00128 0.00000 -0.00707 -0.00832 1.20722 D10 -2.99345 0.00088 0.00000 -0.00083 -0.00178 -2.99523 D11 -0.91550 0.00075 0.00000 0.00592 0.00586 -0.90964 D12 -2.95789 0.00113 0.00000 -0.00641 -0.00710 -2.96499 D13 -0.88369 0.00073 0.00000 -0.00017 -0.00056 -0.88425 D14 1.19426 0.00060 0.00000 0.00658 0.00708 1.20134 D15 -0.95994 0.00186 0.00000 -0.00707 -0.00798 -0.96792 D16 1.11426 0.00146 0.00000 -0.00083 -0.00144 1.11282 D17 -3.09098 0.00133 0.00000 0.00592 0.00620 -3.08478 D18 -2.03167 -0.00973 0.00000 0.06511 0.06568 -1.96599 D19 1.47957 -0.00362 0.00000 -0.01190 -0.01138 1.46819 D20 -0.02989 -0.00111 0.00000 0.00440 0.00484 -0.02505 D21 2.99929 -0.00274 0.00000 0.00623 0.00563 3.00493 D22 -3.06446 0.00166 0.00000 0.01069 0.01159 -3.05288 D23 -0.03528 0.00003 0.00000 0.01252 0.01238 -0.02290 D24 -1.23838 0.00414 0.00000 -0.05099 -0.05039 -1.28877 D25 1.79080 0.00251 0.00000 -0.04917 -0.04959 1.74121 D26 -0.81245 0.00420 0.00000 -0.02970 -0.02945 -0.84190 D27 1.37320 0.00048 0.00000 -0.04821 -0.04915 1.32406 D28 -2.84673 0.00403 0.00000 -0.05289 -0.05267 -2.89940 D29 0.89235 0.00242 0.00000 0.09290 0.09219 0.98454 D30 2.96433 0.00148 0.00000 0.07749 0.07535 3.03969 D31 -0.60051 -0.00621 0.00000 0.17515 0.17503 -0.42548 D32 1.42111 0.00062 0.00000 0.08430 0.08202 1.50313 D33 -2.13501 0.00380 0.00000 0.09090 0.09125 -2.04376 D34 -0.06302 0.00285 0.00000 0.07550 0.07441 0.01139 D35 2.65532 -0.00484 0.00000 0.17315 0.17409 2.82941 D36 -1.60625 0.00199 0.00000 0.08230 0.08108 -1.52517 D37 -0.43827 -0.00174 0.00000 -0.11724 -0.11832 -0.55659 D38 1.64920 0.00058 0.00000 -0.11916 -0.12003 1.52917 D39 -2.61847 0.00042 0.00000 -0.11250 -0.11304 -2.73151 D40 -2.59510 -0.00179 0.00000 -0.11887 -0.11930 -2.71439 D41 -0.50763 0.00053 0.00000 -0.12079 -0.12101 -0.62864 D42 1.50789 0.00037 0.00000 -0.11413 -0.11402 1.39387 D43 1.73128 -0.00285 0.00000 -0.11560 -0.11593 1.61535 D44 -2.46444 -0.00053 0.00000 -0.11751 -0.11765 -2.58209 D45 -0.44892 -0.00069 0.00000 -0.11086 -0.11065 -0.55958 D46 1.63914 0.01123 0.00000 -0.07676 -0.07830 1.56084 D47 1.86189 0.01100 0.00000 -0.02343 -0.02621 1.83568 D48 -1.91077 0.00338 0.00000 0.01884 0.01903 -1.89173 D49 -1.68802 0.00315 0.00000 0.07217 0.07113 -1.61690 D50 -0.33058 0.00154 0.00000 0.05453 0.05583 -0.27476 D51 -0.10784 0.00131 0.00000 0.10785 0.10792 0.00008 D52 -1.57167 -0.00295 0.00000 -0.08390 -0.08439 -1.65607 D53 2.66829 -0.00044 0.00000 -0.10948 -0.10881 2.55948 D54 0.69840 0.00004 0.00000 -0.13090 -0.12988 0.56852 D55 -0.49673 0.00358 0.00000 0.08885 0.08926 -0.40748 D56 -2.20521 0.00089 0.00000 0.13077 0.13175 -2.07346 D57 1.29072 0.00342 0.00000 0.03989 0.03996 1.33067 D58 -1.64608 -0.00113 0.00000 0.11789 0.11660 -1.52947 D59 1.84985 0.00140 0.00000 0.02700 0.02481 1.87466 D60 -2.07098 -0.00308 0.00000 0.15146 0.15198 -1.91900 D61 2.50373 -0.00577 0.00000 0.19338 0.19448 2.69821 D62 -0.28353 -0.00324 0.00000 0.10250 0.10268 -0.18085 D63 1.48463 0.00107 0.00000 0.04631 0.04443 1.52906 D64 -0.22385 -0.00161 0.00000 0.08823 0.08693 -0.13692 D65 -3.01110 0.00091 0.00000 -0.00265 -0.00487 -3.01598 D66 -1.63402 0.00087 0.00000 -0.08705 -0.08608 -1.72010 D67 0.67888 0.00202 0.00000 -0.12728 -0.12590 0.55298 D68 1.90871 -0.00143 0.00000 -0.04711 -0.04912 1.85960 D69 -0.32033 0.00008 0.00000 0.05192 0.05319 -0.26714 D70 -1.64171 -0.00550 0.00000 0.05993 0.05973 -1.58197 D71 1.47292 -0.00248 0.00000 -0.01041 -0.01215 1.46077 D72 -2.02007 -0.00487 0.00000 0.07986 0.07912 -1.94095 D73 -1.47802 0.00284 0.00000 0.01421 0.01490 -1.46311 D74 2.02171 0.00575 0.00000 -0.08130 -0.08096 1.94075 D75 1.02717 -0.00154 0.00000 0.03514 0.03448 1.06165 Item Value Threshold Converged? Maximum Force 0.023378 0.000450 NO RMS Force 0.004731 0.000300 NO Maximum Displacement 0.215622 0.001800 NO RMS Displacement 0.050832 0.001200 NO Predicted change in Energy= 1.029063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208498 1.552664 -0.971328 2 6 0 -0.025069 0.792592 0.158088 3 6 0 -0.023700 -0.599342 0.181351 4 6 0 0.183458 -1.398187 -0.928086 5 6 0 2.034249 -0.571927 -1.435218 6 6 0 2.095004 0.757362 -1.093335 7 1 0 0.244446 2.626383 -0.878267 8 1 0 0.096531 1.194221 -1.978738 9 1 0 -0.115225 1.294808 1.110307 10 1 0 -0.090848 -1.071484 1.151134 11 1 0 0.260187 -2.464921 -0.789165 12 1 0 -0.001247 -1.098718 -1.943474 13 1 0 2.283349 -1.353500 -0.740341 14 1 0 2.011173 -0.840232 -2.474140 15 1 0 2.246120 1.491158 -1.865033 16 1 0 2.234464 1.040456 -0.073310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381247 0.000000 3 C 2.452287 1.392129 0.000000 4 C 2.951274 2.454133 1.382721 0.000000 5 C 2.839445 2.939613 2.617097 2.089334 0.000000 6 C 2.050926 2.462115 2.820351 2.885778 1.373895 7 H 1.078344 2.123549 3.405876 4.025341 3.707125 8 H 1.075125 2.177641 2.810215 2.798572 2.677582 9 H 2.122378 1.080310 2.111667 3.390646 3.818983 10 H 3.388304 2.113113 1.080697 2.122530 3.384495 11 H 4.022045 3.404416 2.121999 1.078475 2.673594 12 H 2.831765 2.827399 2.182834 1.074621 2.163117 13 H 3.578289 3.277450 2.596294 2.108741 1.075063 14 H 3.351721 3.706888 3.354157 2.458076 1.073256 15 H 2.225848 3.120787 3.702696 3.671616 2.118007 16 H 2.274496 2.284835 2.802337 3.299129 2.120061 6 7 8 9 10 6 C 0.000000 7 H 2.638951 0.000000 8 H 2.229054 1.812182 0.000000 9 H 3.167017 2.420100 3.097928 0.000000 10 H 3.627709 4.231443 3.868414 2.366769 0.000000 11 H 3.720509 5.092108 3.851128 4.229006 2.414467 12 H 2.926097 3.882192 2.295294 3.881692 3.096025 13 H 2.148445 4.473882 3.578642 4.023877 3.048609 14 H 2.113282 4.205420 2.837301 4.682758 4.196973 15 H 1.075551 2.503826 2.172978 3.803571 4.596283 16 H 1.067727 2.668950 2.867936 2.643233 3.371443 11 12 13 14 15 11 H 0.000000 12 H 1.807564 0.000000 13 H 2.308858 2.594575 0.000000 14 H 2.923133 2.097202 1.828546 0.000000 15 H 4.555435 3.429908 3.059150 2.421073 0.000000 16 H 4.086305 3.615520 2.485627 3.057913 1.847576 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 1.461422 -0.240863 0.589475 2 6 0 0.779237 -1.121616 -0.227067 3 6 0 -0.608130 -1.213374 -0.296467 4 6 0 -1.479388 -0.454771 0.463368 5 6 0 -0.735231 1.396836 -0.155582 6 6 0 0.610629 1.326915 -0.422712 7 1 0 2.537523 -0.203321 0.530974 8 1 0 1.044303 0.223450 1.464872 9 1 0 1.341710 -1.711497 -0.936104 10 1 0 -1.017320 -1.850178 -1.067797 11 1 0 -2.537111 -0.532459 0.267682 12 1 0 -1.238666 -0.007795 1.410509 13 1 0 -1.478526 1.158372 -0.894776 14 1 0 -1.066713 1.957057 0.697736 15 1 0 1.290943 1.934036 0.147715 16 1 0 0.952626 0.873570 -1.326901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3026534 4.2326384 2.5771548 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 232.9317745979 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= 6.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.010186 -0.001818 -0.031017 Ang= -3.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.570159238 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.007166731 -0.014601143 -0.000444436 2 6 -0.035727473 -0.013903184 0.006846541 3 6 -0.026118145 0.008715394 0.006879113 4 6 0.002873973 0.017296210 -0.002352258 5 6 0.005440150 -0.023491834 0.001477883 6 6 0.001306736 0.017605039 -0.004325204 7 1 0.004342634 -0.002907950 -0.000770306 8 1 -0.016945368 0.000514983 0.005397258 9 1 0.002692161 0.000383374 -0.004461954 10 1 0.002048040 0.000289692 -0.004660891 11 1 0.004103088 0.002986621 -0.001390680 12 1 -0.018641271 -0.000086414 0.007370221 13 1 0.021772747 0.007985642 -0.008288148 14 1 0.007596108 -0.001362698 -0.000024106 15 1 0.016090932 -0.000751719 0.004802272 16 1 0.021998958 0.001327988 -0.006055305 ------------------------------------------------------------------- Cartesian Forces: Max 0.035727473 RMS 0.011284244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023560092 RMS 0.004285909 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01796 0.01569 0.01869 0.02496 0.02782 Eigenvalues --- 0.02881 0.03144 0.03596 0.03718 0.03924 Eigenvalues --- 0.04505 0.04771 0.05090 0.05271 0.05536 Eigenvalues --- 0.06080 0.06504 0.07104 0.07497 0.07652 Eigenvalues --- 0.08069 0.08628 0.09472 0.10145 0.11702 Eigenvalues --- 0.12149 0.15821 0.15961 0.29712 0.30818 Eigenvalues --- 0.31316 0.32775 0.33572 0.34360 0.34386 Eigenvalues --- 0.34540 0.34850 0.34853 0.35805 0.37019 Eigenvalues --- 0.39608 0.449251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.29324 0.26988 0.23520 0.21903 0.20955 D60 D56 D6 D7 D54 1 0.20187 0.17157 -0.16190 -0.16105 -0.14146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04752 -0.05998 -0.00442 -0.01796 2 R2 -0.15272 0.29324 -0.00295 0.01569 3 R3 -0.00629 -0.00122 -0.00081 0.01869 4 R4 -0.01031 -0.00346 0.00678 0.02496 5 R5 -0.07292 0.05254 0.01499 0.02782 6 R6 -0.00844 -0.00069 -0.00176 0.02881 7 R7 0.28547 0.01608 -0.01408 0.03144 8 R8 0.04794 -0.06001 0.00458 0.03596 9 R9 -0.00809 -0.00155 0.00202 0.03718 10 R10 -0.11638 0.23520 0.01337 0.03924 11 R11 -0.00606 -0.00145 0.00467 0.04505 12 R12 -0.01347 0.00165 -0.00846 0.04771 13 R13 0.08641 0.07670 0.01550 0.05090 14 R14 0.06412 -0.06888 0.01300 0.05271 15 R15 0.03109 0.07460 -0.00214 0.05536 16 R16 -0.01648 0.00190 -0.00591 0.06080 17 R17 0.00146 -0.00448 -0.00563 0.06504 18 R18 -0.01030 -0.00142 -0.00083 0.07104 19 R19 -0.00473 -0.00111 0.00348 0.07497 20 R20 0.17674 0.00535 0.01330 0.07652 21 R21 0.07729 0.05206 0.00123 0.08069 22 A1 0.11001 -0.04259 0.00098 0.08628 23 A2 -0.02323 0.02168 0.00975 0.09472 24 A3 -0.00114 -0.00088 -0.00644 0.10145 25 A4 -0.04125 -0.00218 0.01208 0.11702 26 A5 0.06677 -0.05996 0.01268 0.12149 27 A6 -0.01691 0.00977 0.00527 0.15821 28 A7 -0.02301 -0.00193 0.00128 0.15961 29 A8 0.00206 0.00156 0.00302 0.29712 30 A9 -0.09261 0.05601 0.00124 0.30818 31 A10 0.01602 0.00045 -0.00318 0.31316 32 A11 -0.00683 0.00563 0.00027 0.32775 33 A12 0.05623 -0.06519 -0.00410 0.33572 34 A13 -0.02071 -0.01292 0.00046 0.34360 35 A14 0.01494 0.00448 0.00907 0.34386 36 A15 0.00110 0.00752 -0.00325 0.34540 37 A16 0.10508 -0.04119 -0.00592 0.34850 38 A17 -0.02475 0.02214 -0.00106 0.34853 39 A18 -0.00253 0.00343 -0.00409 0.35805 40 A19 0.14635 -0.09992 -0.01620 0.37019 41 A20 -0.03062 -0.00444 0.00186 0.39608 42 A21 0.07106 -0.06810 -0.01336 0.44925 43 A22 -0.01970 0.00954 0.000001000.00000 44 A23 -0.05253 0.04893 0.000001000.00000 45 A24 0.04153 -0.04943 0.000001000.00000 46 A25 0.00568 -0.03066 0.000001000.00000 47 A26 0.09825 -0.06558 0.000001000.00000 48 A27 0.04563 -0.05042 0.000001000.00000 49 A28 0.04051 -0.07575 0.000001000.00000 50 A29 -0.01187 0.00317 0.000001000.00000 51 A30 -0.02148 0.03211 0.000001000.00000 52 A31 0.07119 -0.04632 0.000001000.00000 53 A32 -0.01074 0.00787 0.000001000.00000 54 A33 -0.04266 0.00481 0.000001000.00000 55 A34 0.09245 -0.07070 0.000001000.00000 56 A35 0.08426 -0.06792 0.000001000.00000 57 A36 -0.02725 0.03641 0.000001000.00000 58 A37 -0.01083 0.00508 0.000001000.00000 59 A38 0.00349 -0.00702 0.000001000.00000 60 A39 -0.06083 0.06221 0.000001000.00000 61 A40 -0.07068 0.08511 0.000001000.00000 62 A41 -0.05134 0.04381 0.000001000.00000 63 A42 -0.09506 0.08522 0.000001000.00000 64 A43 -0.08564 0.07196 0.000001000.00000 65 A44 -0.06235 0.05505 0.000001000.00000 66 D1 0.05237 -0.05970 0.000001000.00000 67 D2 0.00124 -0.05884 0.000001000.00000 68 D3 0.03997 -0.03671 0.000001000.00000 69 D4 -0.01116 -0.03586 0.000001000.00000 70 D5 -0.02583 0.01107 0.000001000.00000 71 D6 0.20957 -0.16190 0.000001000.00000 72 D7 0.15844 -0.16105 0.000001000.00000 73 D8 0.14378 -0.11412 0.000001000.00000 74 D9 0.01143 -0.01761 0.000001000.00000 75 D10 0.01255 -0.00461 0.000001000.00000 76 D11 -0.00389 0.00402 0.000001000.00000 77 D12 0.02586 -0.01333 0.000001000.00000 78 D13 0.02697 -0.00033 0.000001000.00000 79 D14 0.01054 0.00830 0.000001000.00000 80 D15 0.03014 -0.02602 0.000001000.00000 81 D16 0.03125 -0.01302 0.000001000.00000 82 D17 0.01481 -0.00439 0.000001000.00000 83 D18 -0.17469 0.10733 0.000001000.00000 84 D19 -0.01040 -0.01506 0.000001000.00000 85 D20 -0.01230 0.01990 0.000001000.00000 86 D21 -0.06176 0.01076 0.000001000.00000 87 D22 0.03875 0.01899 0.000001000.00000 88 D23 -0.01071 0.00986 0.000001000.00000 89 D24 0.10255 -0.05218 0.000001000.00000 90 D25 0.05308 -0.06132 0.000001000.00000 91 D26 0.07185 -0.04940 0.000001000.00000 92 D27 0.05789 -0.05816 0.000001000.00000 93 D28 0.08362 -0.06894 0.000001000.00000 94 D29 -0.09117 0.09814 0.000001000.00000 95 D30 -0.06776 0.07408 0.000001000.00000 96 D31 -0.25021 0.20955 0.000001000.00000 97 D32 -0.08624 0.07155 0.000001000.00000 98 D33 -0.04174 0.10762 0.000001000.00000 99 D34 -0.01834 0.08356 0.000001000.00000 100 D35 -0.20079 0.21903 0.000001000.00000 101 D36 -0.03681 0.08103 0.000001000.00000 102 D37 0.09418 -0.11875 0.000001000.00000 103 D38 0.11113 -0.13346 0.000001000.00000 104 D39 0.09131 -0.11518 0.000001000.00000 105 D40 0.07823 -0.12044 0.000001000.00000 106 D41 0.09518 -0.13515 0.000001000.00000 107 D42 0.07536 -0.11687 0.000001000.00000 108 D43 0.07376 -0.10785 0.000001000.00000 109 D44 0.09071 -0.12256 0.000001000.00000 110 D45 0.07089 -0.10428 0.000001000.00000 111 D46 0.17982 -0.09907 0.000001000.00000 112 D47 0.13952 -0.05342 0.000001000.00000 113 D48 0.00347 0.03327 0.000001000.00000 114 D49 -0.03684 0.07892 0.000001000.00000 115 D50 -0.04227 0.06847 0.000001000.00000 116 D51 -0.08257 0.11411 0.000001000.00000 117 D52 0.04427 -0.09384 0.000001000.00000 118 D53 0.07628 -0.12150 0.000001000.00000 119 D54 0.10803 -0.14146 0.000001000.00000 120 D55 -0.06042 0.10356 0.000001000.00000 121 D56 -0.13635 0.17157 0.000001000.00000 122 D57 0.01199 0.02427 0.000001000.00000 123 D58 -0.13002 0.13975 0.000001000.00000 124 D59 0.01832 -0.00755 0.000001000.00000 125 D60 -0.18078 0.20187 0.000001000.00000 126 D61 -0.25670 0.26988 0.000001000.00000 127 D62 -0.10837 0.12259 0.000001000.00000 128 D63 -0.01021 0.03528 0.000001000.00000 129 D64 -0.08614 0.10329 0.000001000.00000 130 D65 0.06220 -0.04400 0.000001000.00000 131 D66 0.05949 -0.06851 0.000001000.00000 132 D67 0.11297 -0.13638 0.000001000.00000 133 D68 0.06482 -0.07473 0.000001000.00000 134 D69 -0.04328 0.06438 0.000001000.00000 135 D70 -0.10391 0.09238 0.000001000.00000 136 D71 0.00478 -0.01552 0.000001000.00000 137 D72 -0.14432 0.13218 0.000001000.00000 138 D73 -0.02097 0.01640 0.000001000.00000 139 D74 0.13181 -0.13724 0.000001000.00000 140 D75 -0.04156 0.05225 0.000001000.00000 RFO step: Lambda0=1.028386525D-03 Lambda=-2.60850903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.02556671 RMS(Int)= 0.00047446 Iteration 2 RMS(Cart)= 0.00039463 RMS(Int)= 0.00022329 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 -0.00400 0.00000 -0.00909 -0.00959 2.60059 R2 3.87569 0.00535 0.00000 0.08872 0.08903 3.96472 R3 2.03777 -0.00282 0.00000 -0.00440 -0.00440 2.03338 R4 2.03169 -0.00571 0.00000 -0.00849 -0.00847 2.02322 R5 2.63074 -0.01657 0.00000 -0.01427 -0.01460 2.61615 R6 2.04149 -0.00398 0.00000 -0.00601 -0.00601 2.03548 R7 4.31771 0.02356 0.00000 0.18380 0.18396 4.50167 R8 2.61296 0.00027 0.00000 -0.00757 -0.00748 2.60548 R9 2.04222 -0.00444 0.00000 -0.00680 -0.00680 2.03542 R10 3.94827 0.00478 0.00000 0.07613 0.07615 4.02442 R11 2.03802 -0.00284 0.00000 -0.00445 -0.00445 2.03357 R12 2.03074 -0.00442 0.00000 -0.00876 -0.00881 2.02193 R13 3.98494 0.01357 0.00000 0.10138 0.10115 4.08609 R14 2.59628 0.00445 0.00000 -0.00036 -0.00014 2.59615 R15 4.08770 0.00421 0.00000 0.06218 0.06229 4.14999 R16 2.03157 -0.00918 0.00000 -0.01269 -0.01285 2.01873 R17 2.02816 -0.00292 0.00000 -0.00188 -0.00176 2.02640 R18 2.03250 -0.00682 0.00000 -0.00773 -0.00770 2.02479 R19 2.01771 -0.00246 0.00000 -0.00385 -0.00395 2.01376 R20 4.10633 0.01092 0.00000 0.10618 0.10596 4.21229 R21 3.96314 0.00687 0.00000 0.07755 0.07780 4.04093 A1 1.56160 0.00808 0.00000 0.04178 0.04193 1.60352 A2 2.07486 -0.00186 0.00000 -0.00115 -0.00090 2.07396 A3 2.17136 0.00092 0.00000 -0.00424 -0.00467 2.16668 A4 1.93969 -0.00585 0.00000 -0.02975 -0.02965 1.91004 A5 1.48145 0.00030 0.00000 0.00307 0.00306 1.48451 A6 2.00017 0.00009 0.00000 -0.00032 -0.00040 1.99977 A7 2.16966 -0.00201 0.00000 -0.01544 -0.01571 2.15394 A8 2.07034 -0.00037 0.00000 -0.00001 -0.00017 2.07017 A9 1.25588 -0.00499 0.00000 -0.02419 -0.02441 1.23147 A10 2.03775 0.00216 0.00000 0.01244 0.01244 2.05020 A11 1.68020 0.00179 0.00000 0.00172 0.00175 1.68195 A12 1.69246 0.00087 0.00000 -0.00712 -0.00716 1.68531 A13 2.17049 -0.00341 0.00000 -0.02117 -0.02112 2.14938 A14 2.03953 0.00369 0.00000 0.01483 0.01459 2.05413 A15 2.06794 -0.00048 0.00000 0.00348 0.00324 2.07117 A16 1.66995 0.00789 0.00000 0.03826 0.03845 1.70840 A17 2.07003 -0.00181 0.00000 -0.00017 -0.00038 2.06964 A18 2.17898 0.00036 0.00000 -0.00638 -0.00637 2.17261 A19 1.63635 0.00772 0.00000 0.02590 0.02630 1.66265 A20 1.93842 -0.00417 0.00000 -0.02097 -0.02097 1.91745 A21 1.38239 0.00074 0.00000 -0.00078 -0.00085 1.38153 A22 1.99279 -0.00008 0.00000 -0.00022 -0.00026 1.99253 A23 1.50940 -0.00108 0.00000 0.00078 0.00051 1.50991 A24 1.82283 -0.00242 0.00000 -0.00557 -0.00581 1.81702 A25 1.94056 -0.00500 0.00000 -0.01733 -0.01719 1.92337 A26 1.32932 0.00610 0.00000 0.01980 0.01964 1.34896 A27 1.68812 0.00041 0.00000 -0.00594 -0.00587 1.68225 A28 1.91315 -0.00477 0.00000 -0.02962 -0.02933 1.88382 A29 2.13212 -0.00041 0.00000 -0.00312 -0.00294 2.12919 A30 2.07568 0.00045 0.00000 0.00654 0.00637 2.08206 A31 1.76487 0.00438 0.00000 0.01748 0.01723 1.78210 A32 2.03635 -0.00040 0.00000 -0.00236 -0.00239 2.03396 A33 1.92764 -0.00530 0.00000 -0.02209 -0.02165 1.90598 A34 1.47802 0.00427 0.00000 0.01027 0.01000 1.48802 A35 1.53128 0.00107 0.00000 0.00571 0.00572 1.53700 A36 2.08033 -0.00082 0.00000 0.00649 0.00661 2.08695 A37 2.09443 0.00089 0.00000 -0.00130 -0.00152 2.09291 A38 2.07853 -0.00008 0.00000 -0.00375 -0.00369 2.07484 A39 1.37187 0.00102 0.00000 0.00144 0.00136 1.37323 A40 1.24941 0.00097 0.00000 0.01178 0.01169 1.26110 A41 1.67952 -0.00023 0.00000 -0.00452 -0.00456 1.67496 A42 1.29442 -0.00244 0.00000 -0.00452 -0.00465 1.28977 A43 1.37487 -0.00240 0.00000 -0.00573 -0.00554 1.36933 A44 1.50958 -0.00028 0.00000 -0.00266 -0.00300 1.50658 D1 -1.08937 -0.00163 0.00000 -0.00493 -0.00475 -1.09412 D2 1.93648 -0.00376 0.00000 -0.03598 -0.03561 1.90087 D3 -3.07906 0.00079 0.00000 0.00497 0.00472 -3.07434 D4 -0.05320 -0.00135 0.00000 -0.02608 -0.02614 -0.07935 D5 -1.59164 0.00028 0.00000 -0.00415 -0.00395 -1.59560 D6 0.36671 0.00423 0.00000 0.02803 0.02789 0.39460 D7 -2.89063 0.00210 0.00000 -0.00302 -0.00297 -2.89360 D8 1.85412 0.00372 0.00000 0.01891 0.01922 1.87334 D9 1.20722 0.00055 0.00000 -0.00683 -0.00658 1.20064 D10 -2.99523 0.00074 0.00000 0.00173 0.00190 -2.99333 D11 -0.90964 0.00011 0.00000 -0.00380 -0.00342 -0.91306 D12 -2.96499 0.00082 0.00000 0.00394 0.00381 -2.96118 D13 -0.88425 0.00101 0.00000 0.01250 0.01229 -0.87196 D14 1.20134 0.00037 0.00000 0.00697 0.00696 1.20830 D15 -0.96792 0.00058 0.00000 0.00247 0.00239 -0.96552 D16 1.11282 0.00076 0.00000 0.01104 0.01088 1.12370 D17 -3.08478 0.00013 0.00000 0.00551 0.00555 -3.07922 D18 -1.96599 -0.00719 0.00000 -0.04180 -0.04201 -2.00800 D19 1.46819 -0.00356 0.00000 -0.01952 -0.01967 1.44852 D20 -0.02505 0.00000 0.00000 0.00340 0.00357 -0.02148 D21 3.00493 -0.00216 0.00000 -0.02670 -0.02668 2.97824 D22 -3.05288 0.00225 0.00000 0.03463 0.03484 -3.01804 D23 -0.02290 0.00009 0.00000 0.00453 0.00458 -0.01831 D24 -1.28877 0.00465 0.00000 0.03006 0.03024 -1.25852 D25 1.74121 0.00249 0.00000 -0.00004 -0.00001 1.74120 D26 -0.84190 0.00269 0.00000 0.00903 0.00906 -0.83283 D27 1.32406 0.00044 0.00000 -0.00569 -0.00591 1.31815 D28 -2.89940 0.00317 0.00000 0.00606 0.00583 -2.89358 D29 0.98454 0.00146 0.00000 0.00877 0.00856 0.99310 D30 3.03969 0.00098 0.00000 0.00898 0.00902 3.04871 D31 -0.42548 -0.00488 0.00000 -0.01673 -0.01650 -0.44198 D32 1.50313 -0.00189 0.00000 -0.00598 -0.00582 1.49732 D33 -2.04376 0.00341 0.00000 0.03869 0.03844 -2.00532 D34 0.01139 0.00293 0.00000 0.03889 0.03890 0.05029 D35 2.82941 -0.00293 0.00000 0.01319 0.01338 2.84279 D36 -1.52517 0.00006 0.00000 0.02394 0.02407 -1.50110 D37 -0.55659 -0.00062 0.00000 -0.02132 -0.02175 -0.57834 D38 1.52917 0.00112 0.00000 -0.01751 -0.01802 1.51114 D39 -2.73151 0.00069 0.00000 -0.01842 -0.01901 -2.75052 D40 -2.71439 -0.00118 0.00000 -0.03348 -0.03342 -2.74781 D41 -0.62864 0.00057 0.00000 -0.02967 -0.02969 -0.65833 D42 1.39387 0.00013 0.00000 -0.03058 -0.03067 1.36319 D43 1.61535 -0.00156 0.00000 -0.03404 -0.03403 1.58131 D44 -2.58209 0.00019 0.00000 -0.03023 -0.03030 -2.61239 D45 -0.55958 -0.00025 0.00000 -0.03114 -0.03129 -0.59087 D46 1.56084 0.01019 0.00000 0.04795 0.04784 1.60868 D47 1.83568 0.00938 0.00000 0.05625 0.05590 1.89157 D48 -1.89173 0.00426 0.00000 0.02332 0.02335 -1.86838 D49 -1.61690 0.00346 0.00000 0.03161 0.03141 -1.58548 D50 -0.27476 0.00190 0.00000 0.02157 0.02118 -0.25358 D51 0.00008 0.00110 0.00000 0.02987 0.02924 0.02932 D52 -1.65607 -0.00271 0.00000 -0.03317 -0.03336 -1.68942 D53 2.55948 -0.00058 0.00000 -0.03214 -0.03229 2.52719 D54 0.56852 -0.00011 0.00000 -0.03185 -0.03188 0.53664 D55 -0.40748 0.00326 0.00000 0.03257 0.03203 -0.37544 D56 -2.07346 0.00155 0.00000 0.03042 0.03008 -2.04338 D57 1.33067 0.00158 0.00000 0.02476 0.02450 1.35517 D58 -1.52947 -0.00129 0.00000 0.01305 0.01307 -1.51641 D59 1.87466 -0.00126 0.00000 0.00739 0.00749 1.88215 D60 -1.91900 -0.00108 0.00000 0.01979 0.01935 -1.89965 D61 2.69821 -0.00279 0.00000 0.01764 0.01739 2.71559 D62 -0.18085 -0.00276 0.00000 0.01198 0.01182 -0.16903 D63 1.52906 0.00038 0.00000 0.01609 0.01567 1.54474 D64 -0.13692 -0.00133 0.00000 0.01394 0.01372 -0.12321 D65 -3.01598 -0.00130 0.00000 0.00828 0.00814 -3.00783 D66 -1.72010 0.00203 0.00000 -0.01543 -0.01602 -1.73612 D67 0.55298 0.00165 0.00000 -0.02466 -0.02514 0.52785 D68 1.85960 -0.00233 0.00000 -0.00876 -0.00866 1.85093 D69 -0.26714 0.00052 0.00000 0.01765 0.01748 -0.24965 D70 -1.58197 -0.00362 0.00000 -0.00366 -0.00363 -1.58560 D71 1.46077 -0.00147 0.00000 -0.00724 -0.00713 1.45364 D72 -1.94095 -0.00135 0.00000 -0.00127 -0.00131 -1.94226 D73 -1.46311 0.00158 0.00000 -0.00051 -0.00064 -1.46375 D74 1.94075 0.00172 0.00000 -0.00770 -0.00772 1.93303 D75 1.06165 -0.00037 0.00000 0.00816 0.00817 1.06982 Item Value Threshold Converged? Maximum Force 0.023560 0.000450 NO RMS Force 0.004286 0.000300 NO Maximum Displacement 0.105849 0.001800 NO RMS Displacement 0.025703 0.001200 NO Predicted change in Energy=-1.151469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189481 1.525555 -0.959945 2 6 0 -0.061783 0.786202 0.173226 3 6 0 -0.060881 -0.598015 0.196077 4 6 0 0.168345 -1.370397 -0.922791 5 6 0 2.073245 -0.572887 -1.443046 6 6 0 2.136516 0.758900 -1.111800 7 1 0 0.232010 2.597830 -0.881019 8 1 0 0.065984 1.157009 -1.957543 9 1 0 -0.134590 1.298638 1.117850 10 1 0 -0.115462 -1.082826 1.156348 11 1 0 0.238409 -2.437860 -0.805957 12 1 0 -0.014763 -1.050831 -1.927359 13 1 0 2.323126 -1.342174 -0.745232 14 1 0 2.042505 -0.855479 -2.477006 15 1 0 2.268767 1.490116 -1.883738 16 1 0 2.290477 1.047553 -0.097620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376173 0.000000 3 C 2.430765 1.384405 0.000000 4 C 2.896268 2.430047 1.378762 0.000000 5 C 2.861016 3.002965 2.691069 2.129632 0.000000 6 C 2.098038 2.546479 2.894877 2.905741 1.373821 7 H 1.076016 2.116540 3.385165 3.968957 3.709375 8 H 1.070644 2.166563 2.781058 2.732942 2.699323 9 H 2.115123 1.077129 2.110068 3.373386 3.864625 10 H 3.372735 2.112505 1.077099 2.118033 3.436180 11 H 3.966708 3.382823 2.116289 1.076121 2.692700 12 H 2.759596 2.790941 2.171670 1.069957 2.196081 13 H 3.580839 3.325858 2.668955 2.162268 1.068264 14 H 3.377055 3.761233 3.411143 2.488615 1.072324 15 H 2.275540 3.187171 3.756751 3.676646 2.118589 16 H 2.320834 2.382181 2.884966 3.321269 2.117353 6 7 8 9 10 6 C 0.000000 7 H 2.657455 0.000000 8 H 2.271756 1.806220 0.000000 9 H 3.228092 2.412005 3.085179 0.000000 10 H 3.688883 4.221235 3.840065 2.381852 0.000000 11 H 3.730366 5.036253 3.778752 4.219192 2.410806 12 H 2.927160 3.803741 2.209522 3.848072 3.085517 13 H 2.140959 4.462603 3.579148 4.060212 3.103221 14 H 2.116329 4.213124 2.868203 4.722601 4.231995 15 H 1.071474 2.526036 2.229049 3.849977 4.641843 16 H 1.065638 2.693391 2.901665 2.724217 3.449564 11 12 13 14 15 11 H 0.000000 12 H 1.801524 0.000000 13 H 2.355899 2.635912 0.000000 14 H 2.924226 2.138371 1.820621 0.000000 15 H 4.551150 3.416551 3.053034 2.430016 0.000000 16 H 4.106194 3.614594 2.476138 3.056878 1.840259 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 1.386229 0.460370 0.586721 2 6 0 1.237474 -0.631878 -0.237124 3 6 0 0.075166 -1.380605 -0.308012 4 6 0 -1.039162 -1.117547 0.460140 5 6 0 -1.343533 0.900534 -0.148171 6 6 0 -0.137392 1.504723 -0.408101 7 1 0 2.299736 1.026841 0.537469 8 1 0 0.802292 0.632725 1.467396 9 1 0 2.009038 -0.842706 -0.958545 10 1 0 0.001627 -2.117980 -1.089684 11 1 0 -1.932621 -1.691067 0.284513 12 1 0 -1.018757 -0.617055 1.405603 13 1 0 -1.872142 0.347930 -0.894086 14 1 0 -1.906079 1.201362 0.713759 15 1 0 0.172695 2.342590 0.183406 16 1 0 0.371523 1.303780 -1.322547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3221253 4.0950936 2.5330035 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 231.9003196857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968083 -0.007016 -0.001439 -0.250527 Ang= -29.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724432. 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) = -231.582078214 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003809116 -0.008007781 0.003783197 2 6 -0.024334467 -0.000955967 0.002249316 3 6 -0.016983074 -0.003023754 -0.000806235 4 6 -0.001169082 0.010520982 0.003219863 5 6 0.004742214 -0.010270832 0.002384735 6 6 -0.002053005 0.004674430 -0.004532298 7 1 0.003662102 -0.001000398 -0.000814050 8 1 -0.012886858 -0.000811889 0.002499217 9 1 0.001445340 0.000960844 -0.002338413 10 1 0.001115574 -0.000408206 -0.002393998 11 1 0.004117172 0.001088087 -0.001294212 12 1 -0.015310074 0.001330351 0.003777765 13 1 0.018075514 0.003336341 -0.003853599 14 1 0.005862136 -0.001317529 -0.000802851 15 1 0.012304959 0.001602177 0.002172014 16 1 0.017602434 0.002283143 -0.003250450 ------------------------------------------------------------------- Cartesian Forces: Max 0.024334467 RMS 0.007415772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016417832 RMS 0.002733200 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01816 0.01458 0.01868 0.02409 0.02623 Eigenvalues --- 0.02888 0.03094 0.03674 0.03741 0.03797 Eigenvalues --- 0.04477 0.04669 0.04829 0.05219 0.05541 Eigenvalues --- 0.06122 0.06587 0.07181 0.07525 0.07651 Eigenvalues --- 0.08093 0.08438 0.09395 0.10093 0.11702 Eigenvalues --- 0.12204 0.15743 0.16039 0.30022 0.31068 Eigenvalues --- 0.31417 0.32954 0.33713 0.34365 0.34540 Eigenvalues --- 0.34641 0.34852 0.34855 0.35897 0.37206 Eigenvalues --- 0.39619 0.451141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30481 0.25606 0.24936 0.21477 0.20205 D60 D56 D7 D6 D54 1 0.19013 0.17096 -0.15693 -0.15636 -0.14412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04253 -0.06645 -0.00003 -0.01816 2 R2 -0.10590 0.30481 -0.00705 0.01458 3 R3 -0.00780 0.00016 -0.00080 0.01868 4 R4 -0.01285 -0.00178 0.01716 0.02409 5 R5 -0.07437 0.06507 -0.01137 0.02623 6 R6 -0.01060 0.00000 -0.00010 0.02888 7 R7 0.35308 0.04171 -0.01001 0.03094 8 R8 0.04239 -0.06760 0.00556 0.03674 9 R9 -0.01062 -0.00112 0.00747 0.03741 10 R10 -0.07571 0.24936 -0.00556 0.03797 11 R11 -0.00759 -0.00015 0.00667 0.04477 12 R12 -0.01756 0.00300 0.00433 0.04669 13 R13 0.12639 0.11101 -0.00206 0.04829 14 R14 0.06027 -0.07221 -0.00154 0.05219 15 R15 0.05902 0.08985 -0.00133 0.05541 16 R16 -0.02260 0.00389 -0.00238 0.06122 17 R17 0.00033 -0.00376 -0.00280 0.06587 18 R18 -0.01317 0.00105 -0.00006 0.07181 19 R19 -0.00683 0.00192 -0.00063 0.07525 20 R20 0.21428 0.01482 0.00717 0.07651 21 R21 0.10719 0.06563 -0.00034 0.08093 22 A1 0.12487 -0.04078 0.00118 0.08438 23 A2 -0.02241 0.02896 0.00530 0.09395 24 A3 -0.00722 -0.00751 -0.00306 0.10093 25 A4 -0.05290 -0.00943 0.00602 0.11702 26 A5 0.06544 -0.06302 0.00647 0.12204 27 A6 -0.01588 0.01323 0.00260 0.15743 28 A7 -0.02734 -0.00265 0.00115 0.16039 29 A8 0.00015 -0.00206 0.00199 0.30022 30 A9 -0.09997 0.05152 0.00079 0.31068 31 A10 0.01968 0.00460 -0.00099 0.31417 32 A11 -0.00501 0.00561 -0.00080 0.32954 33 A12 0.05086 -0.06200 -0.00107 0.33713 34 A13 -0.02805 -0.00902 -0.00084 0.34365 35 A14 0.01973 0.00570 -0.00051 0.34540 36 A15 0.00120 0.00174 0.00319 0.34641 37 A16 0.11866 -0.04049 -0.00178 0.34852 38 A17 -0.02352 0.02696 -0.00229 0.34855 39 A18 -0.01007 -0.00152 -0.00096 0.35897 40 A19 0.15274 -0.09419 -0.00722 0.37206 41 A20 -0.03869 -0.01226 -0.00263 0.39619 42 A21 0.06795 -0.06751 -0.00225 0.45114 43 A22 -0.01861 0.01385 0.000001000.00000 44 A23 -0.05045 0.04199 0.000001000.00000 45 A24 0.03820 -0.05209 0.000001000.00000 46 A25 -0.00142 -0.03106 0.000001000.00000 47 A26 0.10260 -0.05597 0.000001000.00000 48 A27 0.04094 -0.05399 0.000001000.00000 49 A28 0.02748 -0.08015 0.000001000.00000 50 A29 -0.01291 0.00724 0.000001000.00000 51 A30 -0.01685 0.02844 0.000001000.00000 52 A31 0.07657 -0.03933 0.000001000.00000 53 A32 -0.01154 0.00539 0.000001000.00000 54 A33 -0.04920 0.01157 0.000001000.00000 55 A34 0.09329 -0.07211 0.000001000.00000 56 A35 0.08179 -0.06820 0.000001000.00000 57 A36 -0.02191 0.03699 0.000001000.00000 58 A37 -0.01056 0.00771 0.000001000.00000 59 A38 0.00076 -0.01274 0.000001000.00000 60 A39 -0.05747 0.06318 0.000001000.00000 61 A40 -0.06256 0.08555 0.000001000.00000 62 A41 -0.04946 0.04018 0.000001000.00000 63 A42 -0.09216 0.07680 0.000001000.00000 64 A43 -0.08379 0.07073 0.000001000.00000 65 A44 -0.06168 0.04942 0.000001000.00000 66 D1 0.04781 -0.05273 0.000001000.00000 67 D2 -0.01214 -0.05331 0.000001000.00000 68 D3 0.03937 -0.02457 0.000001000.00000 69 D4 -0.02058 -0.02514 0.000001000.00000 70 D5 -0.02511 0.01945 0.000001000.00000 71 D6 0.21168 -0.15636 0.000001000.00000 72 D7 0.15174 -0.15693 0.000001000.00000 73 D8 0.14720 -0.11234 0.000001000.00000 74 D9 0.00854 -0.02552 0.000001000.00000 75 D10 0.01315 -0.01048 0.000001000.00000 76 D11 -0.00334 -0.00941 0.000001000.00000 77 D12 0.02482 -0.01404 0.000001000.00000 78 D13 0.02943 0.00100 0.000001000.00000 79 D14 0.01294 0.00207 0.000001000.00000 80 D15 0.02732 -0.02254 0.000001000.00000 81 D16 0.03192 -0.00750 0.000001000.00000 82 D17 0.01543 -0.00643 0.000001000.00000 83 D18 -0.18539 0.10392 0.000001000.00000 84 D19 -0.01843 -0.02574 0.000001000.00000 85 D20 -0.00994 0.02165 0.000001000.00000 86 D21 -0.06870 0.00876 0.000001000.00000 87 D22 0.05084 0.02273 0.000001000.00000 88 D23 -0.00792 0.00984 0.000001000.00000 89 D24 0.11061 -0.04432 0.000001000.00000 90 D25 0.05185 -0.05721 0.000001000.00000 91 D26 0.07108 -0.05779 0.000001000.00000 92 D27 0.05349 -0.06761 0.000001000.00000 93 D28 0.08236 -0.07361 0.000001000.00000 94 D29 -0.08429 0.09272 0.000001000.00000 95 D30 -0.06029 0.06181 0.000001000.00000 96 D31 -0.24633 0.20205 0.000001000.00000 97 D32 -0.08373 0.06282 0.000001000.00000 98 D33 -0.02638 0.10544 0.000001000.00000 99 D34 -0.00238 0.07453 0.000001000.00000 100 D35 -0.18841 0.21477 0.000001000.00000 101 D36 -0.02582 0.07554 0.000001000.00000 102 D37 0.08293 -0.12066 0.000001000.00000 103 D38 0.09949 -0.12790 0.000001000.00000 104 D39 0.08118 -0.11262 0.000001000.00000 105 D40 0.06269 -0.12482 0.000001000.00000 106 D41 0.07925 -0.13206 0.000001000.00000 107 D42 0.06094 -0.11678 0.000001000.00000 108 D43 0.05894 -0.11924 0.000001000.00000 109 D44 0.07550 -0.12647 0.000001000.00000 110 D45 0.05718 -0.11120 0.000001000.00000 111 D46 0.19316 -0.09523 0.000001000.00000 112 D47 0.15788 -0.04933 0.000001000.00000 113 D48 0.01341 0.04205 0.000001000.00000 114 D49 -0.02187 0.08795 0.000001000.00000 115 D50 -0.03102 0.06925 0.000001000.00000 116 D51 -0.06630 0.11515 0.000001000.00000 117 D52 0.03004 -0.08985 0.000001000.00000 118 D53 0.06026 -0.12178 0.000001000.00000 119 D54 0.09024 -0.14412 0.000001000.00000 120 D55 -0.04330 0.10503 0.000001000.00000 121 D56 -0.11843 0.17096 0.000001000.00000 122 D57 0.02171 0.03151 0.000001000.00000 123 D58 -0.11937 0.13733 0.000001000.00000 124 D59 0.02077 -0.00212 0.000001000.00000 125 D60 -0.16393 0.19013 0.000001000.00000 126 D61 -0.23907 0.25606 0.000001000.00000 127 D62 -0.09892 0.11661 0.000001000.00000 128 D63 -0.00148 0.02950 0.000001000.00000 129 D64 -0.07661 0.09543 0.000001000.00000 130 D65 0.06353 -0.04402 0.000001000.00000 131 D66 0.05272 -0.07948 0.000001000.00000 132 D67 0.09833 -0.13836 0.000001000.00000 133 D68 0.05907 -0.06981 0.000001000.00000 134 D69 -0.03458 0.06573 0.000001000.00000 135 D70 -0.10004 0.09043 0.000001000.00000 136 D71 0.00350 -0.01008 0.000001000.00000 137 D72 -0.13682 0.13084 0.000001000.00000 138 D73 -0.02063 0.01108 0.000001000.00000 139 D74 0.12186 -0.13468 0.000001000.00000 140 D75 -0.03699 0.05705 0.000001000.00000 RFO step: Lambda0=6.225101244D-08 Lambda=-1.84781957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.02314378 RMS(Int)= 0.00038314 Iteration 2 RMS(Cart)= 0.00030195 RMS(Int)= 0.00020883 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60059 -0.00427 0.00000 -0.00491 -0.00498 2.59561 R2 3.96472 0.00508 0.00000 0.05112 0.05092 4.01564 R3 2.03338 -0.00091 0.00000 -0.00041 -0.00041 2.03297 R4 2.02322 -0.00210 0.00000 -0.00166 -0.00173 2.02149 R5 2.61615 -0.00258 0.00000 0.00545 0.00549 2.62163 R6 2.03548 -0.00169 0.00000 -0.00215 -0.00215 2.03333 R7 4.50167 0.01642 0.00000 0.18634 0.18644 4.68811 R8 2.60548 -0.00315 0.00000 -0.00755 -0.00747 2.59801 R9 2.03542 -0.00201 0.00000 -0.00282 -0.00282 2.03260 R10 4.02442 0.00461 0.00000 0.05159 0.05142 4.07584 R11 2.03357 -0.00095 0.00000 -0.00050 -0.00050 2.03308 R12 2.02193 -0.00168 0.00000 -0.00400 -0.00414 2.01779 R13 4.08609 0.01080 0.00000 0.11216 0.11195 4.19804 R14 2.59615 0.00103 0.00000 0.00044 0.00037 2.59652 R15 4.14999 0.00427 0.00000 0.06538 0.06558 4.21557 R16 2.01873 -0.00347 0.00000 -0.00425 -0.00433 2.01440 R17 2.02640 -0.00132 0.00000 0.00130 0.00138 2.02778 R18 2.02479 -0.00256 0.00000 0.00011 0.00012 2.02491 R19 2.01376 -0.00029 0.00000 0.00142 0.00147 2.01524 R20 4.21229 0.00816 0.00000 0.11073 0.11086 4.32315 R21 4.04093 0.00541 0.00000 0.08128 0.08147 4.12241 A1 1.60352 0.00513 0.00000 0.04322 0.04363 1.64715 A2 2.07396 -0.00049 0.00000 0.00586 0.00620 2.08016 A3 2.16668 -0.00025 0.00000 -0.01604 -0.01691 2.14978 A4 1.91004 -0.00362 0.00000 -0.03112 -0.03140 1.87864 A5 1.48451 -0.00004 0.00000 0.01169 0.01208 1.49659 A6 1.99977 0.00014 0.00000 0.00057 0.00053 2.00030 A7 2.15394 -0.00166 0.00000 -0.01106 -0.01142 2.14252 A8 2.07017 -0.00059 0.00000 -0.00503 -0.00504 2.06513 A9 1.23147 -0.00278 0.00000 -0.03158 -0.03184 1.19963 A10 2.05020 0.00201 0.00000 0.01245 0.01246 2.06266 A11 1.68195 0.00023 0.00000 -0.00050 -0.00052 1.68144 A12 1.68531 0.00044 0.00000 0.00432 0.00430 1.68961 A13 2.14938 -0.00176 0.00000 -0.00796 -0.00830 2.14108 A14 2.05413 0.00236 0.00000 0.00992 0.00988 2.06400 A15 2.07117 -0.00084 0.00000 -0.00569 -0.00573 2.06544 A16 1.70840 0.00497 0.00000 0.03707 0.03756 1.74596 A17 2.06964 -0.00068 0.00000 0.00601 0.00603 2.07568 A18 2.17261 -0.00044 0.00000 -0.01843 -0.01903 2.15358 A19 1.66265 0.00503 0.00000 0.03755 0.03795 1.70060 A20 1.91745 -0.00283 0.00000 -0.02539 -0.02555 1.89190 A21 1.38153 0.00038 0.00000 0.01106 0.01123 1.39276 A22 1.99253 0.00013 0.00000 0.00225 0.00230 1.99483 A23 1.50991 -0.00121 0.00000 -0.01221 -0.01245 1.49746 A24 1.81702 -0.00122 0.00000 0.00437 0.00443 1.82145 A25 1.92337 -0.00246 0.00000 -0.00836 -0.00850 1.91487 A26 1.34896 0.00398 0.00000 0.03513 0.03522 1.38417 A27 1.68225 0.00002 0.00000 -0.00088 -0.00083 1.68142 A28 1.88382 -0.00268 0.00000 -0.01767 -0.01757 1.86625 A29 2.12919 0.00004 0.00000 -0.00134 -0.00152 2.12767 A30 2.08206 -0.00002 0.00000 -0.00044 -0.00038 2.08167 A31 1.78210 0.00306 0.00000 0.03049 0.03059 1.81269 A32 2.03396 -0.00042 0.00000 -0.00570 -0.00594 2.02802 A33 1.90598 -0.00225 0.00000 -0.00900 -0.00897 1.89701 A34 1.48802 0.00228 0.00000 0.01880 0.01875 1.50677 A35 1.53700 0.00063 0.00000 0.01524 0.01538 1.55238 A36 2.08695 -0.00034 0.00000 0.00474 0.00486 2.09180 A37 2.09291 0.00066 0.00000 -0.00153 -0.00174 2.09117 A38 2.07484 -0.00052 0.00000 -0.01007 -0.01037 2.06447 A39 1.37323 0.00055 0.00000 -0.00906 -0.00936 1.36387 A40 1.26110 0.00059 0.00000 -0.00255 -0.00279 1.25831 A41 1.67496 -0.00029 0.00000 -0.01482 -0.01487 1.66008 A42 1.28977 -0.00208 0.00000 -0.02323 -0.02335 1.26641 A43 1.36933 -0.00151 0.00000 -0.01643 -0.01626 1.35308 A44 1.50658 -0.00105 0.00000 -0.01971 -0.01986 1.48672 D1 -1.09412 0.00002 0.00000 0.01210 0.01220 -1.08193 D2 1.90087 -0.00175 0.00000 -0.01664 -0.01627 1.88460 D3 -3.07434 0.00126 0.00000 0.02047 0.02011 -3.05423 D4 -0.07935 -0.00051 0.00000 -0.00827 -0.00836 -0.08771 D5 -1.59560 0.00030 0.00000 0.00248 0.00241 -1.59318 D6 0.39460 0.00346 0.00000 0.05588 0.05544 0.45004 D7 -2.89360 0.00169 0.00000 0.02714 0.02697 -2.86663 D8 1.87334 0.00251 0.00000 0.03789 0.03774 1.91108 D9 1.20064 -0.00007 0.00000 -0.01600 -0.01593 1.18471 D10 -2.99333 0.00015 0.00000 -0.00523 -0.00514 -2.99847 D11 -0.91306 -0.00064 0.00000 -0.01871 -0.01840 -0.93146 D12 -2.96118 0.00070 0.00000 0.00123 0.00097 -2.96021 D13 -0.87196 0.00092 0.00000 0.01199 0.01175 -0.86021 D14 1.20830 0.00013 0.00000 -0.00149 -0.00150 1.20680 D15 -0.96552 0.00060 0.00000 0.00389 0.00353 -0.96200 D16 1.12370 0.00082 0.00000 0.01465 0.01431 1.13801 D17 -3.07922 0.00003 0.00000 0.00117 0.00106 -3.07817 D18 -2.00800 -0.00488 0.00000 -0.05416 -0.05406 -2.06206 D19 1.44852 -0.00266 0.00000 -0.02116 -0.02134 1.42717 D20 -0.02148 0.00021 0.00000 0.00357 0.00363 -0.01785 D21 2.97824 -0.00179 0.00000 -0.02778 -0.02781 2.95043 D22 -3.01804 0.00215 0.00000 0.03334 0.03343 -2.98461 D23 -0.01831 0.00016 0.00000 0.00200 0.00199 -0.01632 D24 -1.25852 0.00322 0.00000 0.04067 0.04079 -1.21773 D25 1.74120 0.00122 0.00000 0.00933 0.00935 1.75055 D26 -0.83283 0.00107 0.00000 0.00278 0.00281 -0.83002 D27 1.31815 -0.00051 0.00000 -0.00572 -0.00580 1.31235 D28 -2.89358 0.00168 0.00000 0.00776 0.00770 -2.88588 D29 0.99310 -0.00002 0.00000 -0.01358 -0.01384 0.97926 D30 3.04871 -0.00035 0.00000 -0.01641 -0.01612 3.03258 D31 -0.44198 -0.00382 0.00000 -0.05116 -0.05065 -0.49262 D32 1.49732 -0.00164 0.00000 -0.02336 -0.02324 1.47407 D33 -2.00532 0.00175 0.00000 0.01685 0.01643 -1.98888 D34 0.05029 0.00142 0.00000 0.01403 0.01414 0.06444 D35 2.84279 -0.00205 0.00000 -0.02072 -0.02038 2.82241 D36 -1.50110 0.00013 0.00000 0.00708 0.00702 -1.49408 D37 -0.57834 -0.00039 0.00000 -0.00164 -0.00177 -0.58011 D38 1.51114 0.00095 0.00000 0.00770 0.00742 1.51857 D39 -2.75052 0.00058 0.00000 0.00256 0.00235 -2.74817 D40 -2.74781 -0.00109 0.00000 -0.01770 -0.01759 -2.76540 D41 -0.65833 0.00026 0.00000 -0.00836 -0.00839 -0.66672 D42 1.36319 -0.00011 0.00000 -0.01350 -0.01347 1.34973 D43 1.58131 -0.00151 0.00000 -0.02510 -0.02489 1.55642 D44 -2.61239 -0.00017 0.00000 -0.01576 -0.01570 -2.62809 D45 -0.59087 -0.00054 0.00000 -0.02090 -0.02077 -0.61164 D46 1.60868 0.00642 0.00000 0.05596 0.05572 1.66440 D47 1.89157 0.00607 0.00000 0.05893 0.05854 1.95011 D48 -1.86838 0.00295 0.00000 0.02347 0.02355 -1.84483 D49 -1.58548 0.00260 0.00000 0.02644 0.02637 -1.55911 D50 -0.25358 0.00105 0.00000 0.01230 0.01215 -0.24143 D51 0.02932 0.00070 0.00000 0.01528 0.01497 0.04429 D52 -1.68942 -0.00141 0.00000 -0.01019 -0.01031 -1.69974 D53 2.52719 -0.00054 0.00000 -0.01462 -0.01466 2.51253 D54 0.53664 -0.00031 0.00000 -0.01412 -0.01412 0.52252 D55 -0.37544 0.00198 0.00000 0.02048 0.02032 -0.35512 D56 -2.04338 0.00069 0.00000 0.00107 0.00093 -2.04245 D57 1.35517 0.00161 0.00000 0.03290 0.03281 1.38799 D58 -1.51641 -0.00085 0.00000 -0.01119 -0.01123 -1.52764 D59 1.88215 0.00007 0.00000 0.02064 0.02065 1.90280 D60 -1.89965 -0.00143 0.00000 -0.01709 -0.01719 -1.91684 D61 2.71559 -0.00271 0.00000 -0.03650 -0.03658 2.67901 D62 -0.16903 -0.00180 0.00000 -0.00467 -0.00470 -0.17373 D63 1.54474 0.00019 0.00000 0.01297 0.01285 1.55758 D64 -0.12321 -0.00110 0.00000 -0.00644 -0.00654 -0.12975 D65 -3.00783 -0.00018 0.00000 0.02539 0.02534 -2.98250 D66 -1.73612 0.00032 0.00000 -0.01427 -0.01423 -1.75034 D67 0.52785 0.00074 0.00000 -0.00728 -0.00750 0.52034 D68 1.85093 -0.00058 0.00000 0.01077 0.01078 1.86171 D69 -0.24965 0.00036 0.00000 0.00918 0.00899 -0.24067 D70 -1.58560 -0.00209 0.00000 -0.01768 -0.01751 -1.60311 D71 1.45364 -0.00021 0.00000 0.00861 0.00868 1.46232 D72 -1.94226 -0.00095 0.00000 -0.02166 -0.02148 -1.96374 D73 -1.46375 -0.00040 0.00000 -0.01333 -0.01338 -1.47713 D74 1.93303 0.00049 0.00000 0.01612 0.01580 1.94883 D75 1.06982 0.00022 0.00000 0.00250 0.00229 1.07210 Item Value Threshold Converged? Maximum Force 0.016418 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.105815 0.001800 NO RMS Displacement 0.023239 0.001200 NO Predicted change in Energy=-8.695537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183437 1.513489 -0.945565 2 6 0 -0.100854 0.786162 0.184380 3 6 0 -0.101807 -0.601011 0.203708 4 6 0 0.161923 -1.359031 -0.912514 5 6 0 2.097098 -0.573805 -1.451474 6 6 0 2.161962 0.760398 -1.129567 7 1 0 0.247617 2.585197 -0.877251 8 1 0 0.033741 1.138445 -1.936144 9 1 0 -0.170041 1.307495 1.123092 10 1 0 -0.156185 -1.096995 1.156583 11 1 0 0.245560 -2.426599 -0.808726 12 1 0 -0.038559 -1.028779 -1.907938 13 1 0 2.378032 -1.334590 -0.759679 14 1 0 2.058936 -0.863129 -2.484081 15 1 0 2.294056 1.489916 -1.903227 16 1 0 2.346472 1.054170 -0.121153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373536 0.000000 3 C 2.423490 1.387308 0.000000 4 C 2.872791 2.423650 1.374809 0.000000 5 C 2.876601 3.058842 2.752371 2.156840 0.000000 6 C 2.124986 2.616765 2.959005 2.922200 1.374019 7 H 1.075799 2.117787 3.382676 3.945317 3.705348 8 H 1.069727 2.153797 2.760987 2.702154 2.724728 9 H 2.108725 1.075990 2.119509 3.371091 3.912492 10 H 3.368827 2.120028 1.075606 2.109744 3.486111 11 H 3.942954 3.380547 2.116237 1.075858 2.697066 12 H 2.727375 2.770502 2.155466 1.067767 2.230783 13 H 3.600327 3.396132 2.759683 2.221507 1.065973 14 H 3.396004 3.808613 3.458573 2.512847 1.073053 15 H 2.317840 3.254069 3.814618 3.693779 2.121749 16 H 2.359946 2.480843 2.973084 3.349933 2.117131 6 7 8 9 10 6 C 0.000000 7 H 2.656741 0.000000 8 H 2.307122 1.805572 0.000000 9 H 3.288164 2.410049 3.070673 0.000000 10 H 3.748359 4.225882 3.820763 2.404763 0.000000 11 H 3.732625 5.012266 3.745061 4.224702 2.406593 12 H 2.940971 3.768957 2.168613 3.829178 3.067536 13 H 2.138336 4.462872 3.604951 4.125302 3.186027 14 H 2.116876 4.213518 2.899646 4.763575 4.268008 15 H 1.071539 2.537750 2.287715 3.906873 4.696619 16 H 1.066417 2.705720 2.941092 2.818715 3.538843 11 12 13 14 15 11 H 0.000000 12 H 1.800803 0.000000 13 H 2.396315 2.692941 0.000000 14 H 2.922258 2.181483 1.815947 0.000000 15 H 4.553390 3.432920 3.048375 2.435055 0.000000 16 H 4.123390 3.635884 2.472830 3.056492 1.835322 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 0.439971 1.384335 0.574371 2 6 0 1.262242 0.642570 -0.238190 3 6 0 1.199481 -0.741609 -0.306999 4 6 0 0.322400 -1.483287 0.448476 5 6 0 -1.542672 -0.573694 -0.139831 6 6 0 -1.347200 0.762648 -0.392631 7 1 0 0.481737 2.458103 0.523173 8 1 0 -0.003380 0.997891 1.467913 9 1 0 1.866740 1.160455 -0.962160 10 1 0 1.745052 -1.237823 -1.089975 11 1 0 0.253112 -2.542787 0.274896 12 1 0 -0.043654 -1.169319 1.401132 13 1 0 -1.434448 -1.312691 -0.900404 14 1 0 -2.097415 -0.867363 0.730492 15 1 0 -1.845792 1.497432 0.207114 16 1 0 -0.927284 1.070329 -1.323354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706926 3.9476967 2.4809575 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 230.7287847757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.888384 -0.002697 -0.003625 -0.459079 Ang= -54.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724293. 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) = -231.590950672 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.002268428 -0.005155247 0.002763112 2 6 -0.015995617 0.000505247 0.000996286 3 6 -0.009914659 -0.003040661 -0.001012940 4 6 -0.002393120 0.006718496 0.001878047 5 6 0.003013883 -0.005356294 0.002011190 6 6 -0.003941747 0.001334938 -0.003028557 7 1 0.002464188 -0.000952249 -0.000495476 8 1 -0.008872328 -0.000509443 0.001179025 9 1 0.000761807 -0.000169895 -0.000916052 10 1 0.000570700 0.000440308 -0.000698783 11 1 0.003137629 0.001060961 -0.001022969 12 1 -0.011512677 0.001241954 0.001089497 13 1 0.013737256 0.001518321 -0.001266098 14 1 0.004346926 -0.001141318 -0.000455216 15 1 0.008538832 0.001376510 0.001464666 16 1 0.013790498 0.002128371 -0.002485732 ------------------------------------------------------------------- Cartesian Forces: Max 0.015995617 RMS 0.005115214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011065029 RMS 0.001824901 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01806 0.01419 0.01872 0.02328 0.02571 Eigenvalues --- 0.02912 0.03013 0.03702 0.03772 0.03871 Eigenvalues --- 0.04436 0.04714 0.04808 0.05195 0.05546 Eigenvalues --- 0.06170 0.06569 0.07257 0.07526 0.07645 Eigenvalues --- 0.08108 0.08286 0.09385 0.09934 0.11780 Eigenvalues --- 0.12172 0.15658 0.16140 0.30243 0.31257 Eigenvalues --- 0.31440 0.33075 0.33780 0.34364 0.34541 Eigenvalues --- 0.34820 0.34853 0.34857 0.35951 0.37283 Eigenvalues --- 0.39586 0.451611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30604 0.25263 0.25179 0.21197 0.19802 D60 D56 D7 D6 D54 1 0.18629 0.16897 -0.15531 -0.15241 -0.14791 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03767 -0.06729 0.00056 -0.01806 2 R2 -0.07936 0.30604 -0.00617 0.01419 3 R3 -0.00666 0.00013 -0.00056 0.01872 4 R4 -0.01115 -0.00180 0.01629 0.02328 5 R5 -0.06218 0.06519 -0.00397 0.02571 6 R6 -0.00987 -0.00001 -0.00001 0.02912 7 R7 0.38209 0.04905 -0.00417 0.03013 8 R8 0.03539 -0.06780 0.00426 0.03702 9 R9 -0.01014 -0.00110 0.00270 0.03772 10 R10 -0.05039 0.25179 -0.00382 0.03871 11 R11 -0.00648 -0.00018 -0.00342 0.04436 12 R12 -0.01837 0.00297 0.00014 0.04714 13 R13 0.15177 0.11619 0.00005 0.04808 14 R14 0.05374 -0.07217 -0.00035 0.05195 15 R15 0.07886 0.09269 -0.00072 0.05546 16 R16 -0.02272 0.00368 -0.00132 0.06170 17 R17 0.00089 -0.00365 -0.00145 0.06569 18 R18 -0.01108 0.00114 0.00013 0.07257 19 R19 -0.00495 0.00191 0.00079 0.07526 20 R20 0.23034 0.01870 0.00346 0.07645 21 R21 0.12540 0.07086 -0.00046 0.08108 22 A1 0.12914 -0.04014 0.00131 0.08286 23 A2 -0.01733 0.03067 0.00309 0.09385 24 A3 -0.01872 -0.00726 -0.00168 0.09934 25 A4 -0.05917 -0.00971 0.00248 0.11780 26 A5 0.06494 -0.06324 0.00350 0.12172 27 A6 -0.01377 0.01477 0.00063 0.15658 28 A7 -0.02713 -0.00225 -0.00073 0.16140 29 A8 -0.00334 -0.00287 0.00104 0.30243 30 A9 -0.10215 0.04866 0.00035 0.31257 31 A10 0.02121 0.00462 -0.00011 0.31440 32 A11 -0.00509 0.00618 -0.00114 0.33075 33 A12 0.05002 -0.06113 -0.00051 0.33780 34 A13 -0.02669 -0.00766 -0.00084 0.34364 35 A14 0.02021 0.00470 -0.00075 0.34541 36 A15 -0.00254 0.00084 0.00129 0.34820 37 A16 0.12126 -0.03947 -0.00042 0.34853 38 A17 -0.01845 0.02762 -0.00179 0.34857 39 A18 -0.02303 -0.00025 0.00060 0.35951 40 A19 0.15388 -0.09194 -0.00333 0.37283 41 A20 -0.04399 -0.01235 -0.00186 0.39586 42 A21 0.06716 -0.06788 -0.00162 0.45161 43 A22 -0.01507 0.01547 0.000001000.00000 44 A23 -0.05052 0.04074 0.000001000.00000 45 A24 0.03659 -0.05206 0.000001000.00000 46 A25 -0.00368 -0.03018 0.000001000.00000 47 A26 0.10564 -0.05565 0.000001000.00000 48 A27 0.03700 -0.05431 0.000001000.00000 49 A28 0.02192 -0.08072 0.000001000.00000 50 A29 -0.01478 0.00984 0.000001000.00000 51 A30 -0.01520 0.02862 0.000001000.00000 52 A31 0.07949 -0.03866 0.000001000.00000 53 A32 -0.01426 0.00623 0.000001000.00000 54 A33 -0.04505 0.01265 0.000001000.00000 55 A34 0.09131 -0.07322 0.000001000.00000 56 A35 0.07815 -0.06748 0.000001000.00000 57 A36 -0.01749 0.03777 0.000001000.00000 58 A37 -0.01099 0.00957 0.000001000.00000 59 A38 -0.00663 -0.01201 0.000001000.00000 60 A39 -0.05548 0.06151 0.000001000.00000 61 A40 -0.05876 0.08535 0.000001000.00000 62 A41 -0.04903 0.03808 0.000001000.00000 63 A42 -0.09094 0.07509 0.000001000.00000 64 A43 -0.07994 0.06951 0.000001000.00000 65 A44 -0.06390 0.04804 0.000001000.00000 66 D1 0.05033 -0.05028 0.000001000.00000 67 D2 -0.00980 -0.05318 0.000001000.00000 68 D3 0.04369 -0.02289 0.000001000.00000 69 D4 -0.01644 -0.02579 0.000001000.00000 70 D5 -0.02076 0.01962 0.000001000.00000 71 D6 0.21113 -0.15241 0.000001000.00000 72 D7 0.15100 -0.15531 0.000001000.00000 73 D8 0.14668 -0.10991 0.000001000.00000 74 D9 0.00016 -0.02708 0.000001000.00000 75 D10 0.00837 -0.01132 0.000001000.00000 76 D11 -0.00984 -0.01371 0.000001000.00000 77 D12 0.01891 -0.01360 0.000001000.00000 78 D13 0.02712 0.00216 0.000001000.00000 79 D14 0.00891 -0.00023 0.000001000.00000 80 D15 0.02119 -0.01864 0.000001000.00000 81 D16 0.02940 -0.00288 0.000001000.00000 82 D17 0.01119 -0.00527 0.000001000.00000 83 D18 -0.18425 0.09976 0.000001000.00000 84 D19 -0.02313 -0.02768 0.000001000.00000 85 D20 -0.00702 0.02107 0.000001000.00000 86 D21 -0.06823 0.00677 0.000001000.00000 87 D22 0.05535 0.02468 0.000001000.00000 88 D23 -0.00586 0.01038 0.000001000.00000 89 D24 0.11491 -0.04143 0.000001000.00000 90 D25 0.05370 -0.05573 0.000001000.00000 91 D26 0.06260 -0.05991 0.000001000.00000 92 D27 0.04739 -0.07051 0.000001000.00000 93 D28 0.07788 -0.07645 0.000001000.00000 94 D29 -0.08570 0.09089 0.000001000.00000 95 D30 -0.06251 0.06077 0.000001000.00000 96 D31 -0.24210 0.19802 0.000001000.00000 97 D32 -0.08696 0.06120 0.000001000.00000 98 D33 -0.02658 0.10484 0.000001000.00000 99 D34 -0.00339 0.07472 0.000001000.00000 100 D35 -0.18298 0.21197 0.000001000.00000 101 D36 -0.02785 0.07515 0.000001000.00000 102 D37 0.08029 -0.12147 0.000001000.00000 103 D38 0.09682 -0.12768 0.000001000.00000 104 D39 0.08000 -0.11469 0.000001000.00000 105 D40 0.05679 -0.12656 0.000001000.00000 106 D41 0.07331 -0.13278 0.000001000.00000 107 D42 0.05650 -0.11978 0.000001000.00000 108 D43 0.05098 -0.12422 0.000001000.00000 109 D44 0.06750 -0.13043 0.000001000.00000 110 D45 0.05069 -0.11744 0.000001000.00000 111 D46 0.19201 -0.09127 0.000001000.00000 112 D47 0.15948 -0.04488 0.000001000.00000 113 D48 0.01934 0.04290 0.000001000.00000 114 D49 -0.01320 0.08928 0.000001000.00000 115 D50 -0.02501 0.06918 0.000001000.00000 116 D51 -0.05754 0.11557 0.000001000.00000 117 D52 0.02845 -0.09017 0.000001000.00000 118 D53 0.05445 -0.12359 0.000001000.00000 119 D54 0.08129 -0.14791 0.000001000.00000 120 D55 -0.03351 0.10264 0.000001000.00000 121 D56 -0.11024 0.16897 0.000001000.00000 122 D57 0.02926 0.03166 0.000001000.00000 123 D58 -0.11494 0.13555 0.000001000.00000 124 D59 0.02456 -0.00176 0.000001000.00000 125 D60 -0.15591 0.18629 0.000001000.00000 126 D61 -0.23264 0.25263 0.000001000.00000 127 D62 -0.09314 0.11532 0.000001000.00000 128 D63 0.00254 0.02766 0.000001000.00000 129 D64 -0.07419 0.09399 0.000001000.00000 130 D65 0.06531 -0.04332 0.000001000.00000 131 D66 0.04808 -0.08563 0.000001000.00000 132 D67 0.09126 -0.14402 0.000001000.00000 133 D68 0.05850 -0.06868 0.000001000.00000 134 D69 -0.03033 0.06714 0.000001000.00000 135 D70 -0.09555 0.08939 0.000001000.00000 136 D71 0.00978 -0.01031 0.000001000.00000 137 D72 -0.12829 0.12829 0.000001000.00000 138 D73 -0.02437 0.01074 0.000001000.00000 139 D74 0.11474 -0.13255 0.000001000.00000 140 D75 -0.03571 0.06035 0.000001000.00000 RFO step: Lambda0=1.724441326D-05 Lambda=-1.15312169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.02245846 RMS(Int)= 0.00036261 Iteration 2 RMS(Cart)= 0.00028822 RMS(Int)= 0.00019941 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59561 -0.00282 0.00000 -0.00353 -0.00357 2.59204 R2 4.01564 0.00341 0.00000 0.03919 0.03896 4.05461 R3 2.03297 -0.00083 0.00000 -0.00166 -0.00166 2.03131 R4 2.02149 -0.00090 0.00000 0.00044 0.00039 2.02188 R5 2.62163 -0.00167 0.00000 0.00329 0.00332 2.62495 R6 2.03333 -0.00093 0.00000 -0.00160 -0.00160 2.03173 R7 4.68811 0.01107 0.00000 0.18439 0.18445 4.87257 R8 2.59801 -0.00170 0.00000 -0.00387 -0.00381 2.59420 R9 2.03260 -0.00085 0.00000 -0.00098 -0.00098 2.03162 R10 4.07584 0.00312 0.00000 0.04460 0.04444 4.12027 R11 2.03308 -0.00091 0.00000 -0.00197 -0.00197 2.03111 R12 2.01779 -0.00008 0.00000 0.00042 0.00033 2.01812 R13 4.19804 0.00795 0.00000 0.11961 0.11940 4.31744 R14 2.59652 -0.00008 0.00000 -0.00068 -0.00074 2.59578 R15 4.21557 0.00360 0.00000 0.07030 0.07043 4.28600 R16 2.01440 -0.00097 0.00000 0.00048 0.00050 2.01490 R17 2.02778 -0.00083 0.00000 0.00099 0.00101 2.02879 R18 2.02491 -0.00148 0.00000 0.00021 0.00021 2.02513 R19 2.01524 0.00002 0.00000 0.00150 0.00162 2.01686 R20 4.32315 0.00562 0.00000 0.10682 0.10699 4.43015 R21 4.12241 0.00374 0.00000 0.07933 0.07952 4.20193 A1 1.64715 0.00325 0.00000 0.04023 0.04059 1.68775 A2 2.08016 -0.00021 0.00000 0.00499 0.00531 2.08547 A3 2.14978 -0.00029 0.00000 -0.01575 -0.01662 2.13316 A4 1.87864 -0.00235 0.00000 -0.03012 -0.03041 1.84822 A5 1.49659 0.00011 0.00000 0.01454 0.01493 1.51151 A6 2.00030 0.00006 0.00000 0.00032 0.00033 2.00062 A7 2.14252 -0.00107 0.00000 -0.01134 -0.01165 2.13087 A8 2.06513 0.00025 0.00000 0.00392 0.00390 2.06903 A9 1.19963 -0.00174 0.00000 -0.03098 -0.03121 1.16842 A10 2.06266 0.00064 0.00000 0.00359 0.00364 2.06630 A11 1.68144 0.00009 0.00000 0.00015 0.00007 1.68151 A12 1.68961 0.00042 0.00000 0.00808 0.00825 1.69786 A13 2.14108 -0.00114 0.00000 -0.00677 -0.00708 2.13399 A14 2.06400 0.00051 0.00000 -0.00026 -0.00020 2.06380 A15 2.06544 0.00045 0.00000 0.00351 0.00352 2.06897 A16 1.74596 0.00303 0.00000 0.03215 0.03251 1.77847 A17 2.07568 -0.00038 0.00000 0.00273 0.00285 2.07853 A18 2.15358 -0.00038 0.00000 -0.01392 -0.01454 2.13904 A19 1.70060 0.00297 0.00000 0.03278 0.03306 1.73366 A20 1.89190 -0.00196 0.00000 -0.02721 -0.02735 1.86455 A21 1.39276 0.00045 0.00000 0.01606 0.01620 1.40896 A22 1.99483 0.00010 0.00000 0.00171 0.00183 1.99666 A23 1.49746 -0.00110 0.00000 -0.01684 -0.01694 1.48052 A24 1.82145 -0.00035 0.00000 0.00834 0.00835 1.82980 A25 1.91487 -0.00150 0.00000 -0.00803 -0.00817 1.90670 A26 1.38417 0.00286 0.00000 0.04170 0.04180 1.42597 A27 1.68142 -0.00012 0.00000 -0.00145 -0.00138 1.68004 A28 1.86625 -0.00170 0.00000 -0.01506 -0.01500 1.85126 A29 2.12767 -0.00012 0.00000 -0.00177 -0.00203 2.12564 A30 2.08167 0.00008 0.00000 -0.00136 -0.00136 2.08031 A31 1.81269 0.00246 0.00000 0.03639 0.03650 1.84920 A32 2.02802 -0.00032 0.00000 -0.00707 -0.00736 2.02066 A33 1.89701 -0.00123 0.00000 -0.00581 -0.00586 1.89115 A34 1.50677 0.00139 0.00000 0.02081 0.02081 1.52758 A35 1.55238 0.00069 0.00000 0.02194 0.02216 1.57454 A36 2.09180 -0.00009 0.00000 0.00396 0.00395 2.09575 A37 2.09117 0.00043 0.00000 -0.00023 -0.00053 2.09063 A38 2.06447 -0.00061 0.00000 -0.01496 -0.01550 2.04897 A39 1.36387 0.00012 0.00000 -0.01128 -0.01155 1.35233 A40 1.25831 -0.00002 0.00000 -0.00881 -0.00898 1.24933 A41 1.66008 -0.00067 0.00000 -0.01931 -0.01928 1.64081 A42 1.26641 -0.00188 0.00000 -0.03080 -0.03082 1.23559 A43 1.35308 -0.00090 0.00000 -0.01700 -0.01688 1.33620 A44 1.48672 -0.00107 0.00000 -0.02790 -0.02801 1.45870 D1 -1.08193 0.00010 0.00000 0.01243 0.01245 -1.06947 D2 1.88460 -0.00107 0.00000 -0.01290 -0.01276 1.87183 D3 -3.05423 0.00089 0.00000 0.02094 0.02065 -3.03358 D4 -0.08771 -0.00029 0.00000 -0.00439 -0.00457 -0.09227 D5 -1.59318 0.00029 0.00000 0.00499 0.00493 -1.58825 D6 0.45004 0.00233 0.00000 0.05522 0.05482 0.50485 D7 -2.86663 0.00116 0.00000 0.02988 0.02960 -2.83703 D8 1.91108 0.00173 0.00000 0.03927 0.03910 1.95018 D9 1.18471 -0.00007 0.00000 -0.01613 -0.01609 1.16862 D10 -2.99847 0.00018 0.00000 -0.00527 -0.00524 -3.00371 D11 -0.93146 -0.00057 0.00000 -0.02325 -0.02297 -0.95443 D12 -2.96021 0.00039 0.00000 -0.00240 -0.00263 -2.96284 D13 -0.86021 0.00064 0.00000 0.00846 0.00822 -0.85199 D14 1.20680 -0.00011 0.00000 -0.00953 -0.00951 1.19729 D15 -0.96200 0.00035 0.00000 0.00062 0.00024 -0.96175 D16 1.13801 0.00059 0.00000 0.01148 0.01109 1.14911 D17 -3.07817 -0.00015 0.00000 -0.00651 -0.00664 -3.08480 D18 -2.06206 -0.00315 0.00000 -0.05080 -0.05066 -2.11272 D19 1.42717 -0.00172 0.00000 -0.01902 -0.01918 1.40799 D20 -0.01785 0.00013 0.00000 0.00146 0.00145 -0.01640 D21 2.95043 -0.00105 0.00000 -0.02202 -0.02194 2.92850 D22 -2.98461 0.00134 0.00000 0.02673 0.02660 -2.95801 D23 -0.01632 0.00016 0.00000 0.00325 0.00321 -0.01311 D24 -1.21773 0.00202 0.00000 0.03694 0.03700 -1.18073 D25 1.75055 0.00084 0.00000 0.01346 0.01362 1.76417 D26 -0.83002 0.00061 0.00000 0.00060 0.00062 -0.82940 D27 1.31235 -0.00038 0.00000 -0.00804 -0.00810 1.30425 D28 -2.88588 0.00038 0.00000 -0.00274 -0.00271 -2.88858 D29 0.97926 -0.00001 0.00000 -0.01136 -0.01148 0.96778 D30 3.03258 -0.00045 0.00000 -0.02080 -0.02066 3.01192 D31 -0.49262 -0.00247 0.00000 -0.04984 -0.04952 -0.54214 D32 1.47407 -0.00078 0.00000 -0.01986 -0.01983 1.45425 D33 -1.98888 0.00116 0.00000 0.01249 0.01233 -1.97656 D34 0.06444 0.00072 0.00000 0.00305 0.00314 0.06758 D35 2.82241 -0.00130 0.00000 -0.02599 -0.02571 2.79670 D36 -1.49408 0.00039 0.00000 0.00399 0.00398 -1.49009 D37 -0.58011 -0.00038 0.00000 -0.00431 -0.00444 -0.58455 D38 1.51857 0.00037 0.00000 0.00660 0.00633 1.52489 D39 -2.74817 0.00016 0.00000 0.00099 0.00083 -2.74734 D40 -2.76540 -0.00068 0.00000 -0.01226 -0.01218 -2.77758 D41 -0.66672 0.00008 0.00000 -0.00135 -0.00141 -0.66814 D42 1.34973 -0.00014 0.00000 -0.00696 -0.00692 1.34281 D43 1.55642 -0.00103 0.00000 -0.02022 -0.01999 1.53643 D44 -2.62809 -0.00027 0.00000 -0.00931 -0.00922 -2.63731 D45 -0.61164 -0.00049 0.00000 -0.01492 -0.01472 -0.62636 D46 1.66440 0.00399 0.00000 0.05072 0.05052 1.71492 D47 1.95011 0.00379 0.00000 0.05099 0.05072 2.00083 D48 -1.84483 0.00196 0.00000 0.02329 0.02332 -1.82151 D49 -1.55911 0.00177 0.00000 0.02356 0.02351 -1.53560 D50 -0.24143 0.00059 0.00000 0.00856 0.00850 -0.23293 D51 0.04429 0.00040 0.00000 0.00884 0.00869 0.05298 D52 -1.69974 -0.00100 0.00000 -0.00822 -0.00834 -1.70808 D53 2.51253 -0.00046 0.00000 -0.00874 -0.00871 2.50382 D54 0.52252 -0.00028 0.00000 -0.00662 -0.00661 0.51591 D55 -0.35512 0.00136 0.00000 0.02083 0.02069 -0.33443 D56 -2.04245 0.00046 0.00000 -0.00264 -0.00279 -2.04524 D57 1.38799 0.00162 0.00000 0.04411 0.04406 1.43205 D58 -1.52764 -0.00031 0.00000 -0.01308 -0.01315 -1.54079 D59 1.90280 0.00086 0.00000 0.03367 0.03370 1.93650 D60 -1.91684 -0.00118 0.00000 -0.02485 -0.02494 -1.94178 D61 2.67901 -0.00209 0.00000 -0.04832 -0.04842 2.63060 D62 -0.17373 -0.00093 0.00000 -0.00157 -0.00157 -0.17530 D63 1.55758 0.00017 0.00000 0.01239 0.01229 1.56987 D64 -0.12975 -0.00074 0.00000 -0.01108 -0.01119 -0.14094 D65 -2.98250 0.00042 0.00000 0.03567 0.03566 -2.94683 D66 -1.75034 0.00002 0.00000 -0.01101 -0.01090 -1.76124 D67 0.52034 0.00038 0.00000 0.00019 0.00011 0.52045 D68 1.86171 -0.00007 0.00000 0.01531 0.01537 1.87707 D69 -0.24067 0.00017 0.00000 0.00518 0.00496 -0.23571 D70 -1.60311 -0.00131 0.00000 -0.01987 -0.01964 -1.62275 D71 1.46232 -0.00002 0.00000 0.01289 0.01294 1.47526 D72 -1.96374 -0.00099 0.00000 -0.03080 -0.03046 -1.99420 D73 -1.47713 -0.00065 0.00000 -0.01845 -0.01853 -1.49566 D74 1.94883 0.00042 0.00000 0.02451 0.02398 1.97280 D75 1.07210 0.00017 0.00000 -0.00202 -0.00229 1.06982 Item Value Threshold Converged? Maximum Force 0.011065 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.108937 0.001800 NO RMS Displacement 0.022553 0.001200 NO Predicted change in Energy=-5.660272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179127 1.502247 -0.931914 2 6 0 -0.137010 0.786039 0.194375 3 6 0 -0.139674 -0.602947 0.209061 4 6 0 0.154936 -1.348263 -0.905508 5 6 0 2.117231 -0.574739 -1.457786 6 6 0 2.181396 0.761462 -1.145860 7 1 0 0.265849 2.571972 -0.871736 8 1 0 0.001867 1.124010 -1.916939 9 1 0 -0.206222 1.307322 1.132142 10 1 0 -0.198546 -1.101623 1.159679 11 1 0 0.256206 -2.414002 -0.809719 12 1 0 -0.064575 -1.013168 -1.895473 13 1 0 2.435679 -1.327343 -0.772919 14 1 0 2.073542 -0.870228 -2.488984 15 1 0 2.317744 1.488137 -1.921610 16 1 0 2.403836 1.062458 -0.146362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371650 0.000000 3 C 2.415637 1.389066 0.000000 4 C 2.850735 2.418723 1.372791 0.000000 5 C 2.889059 3.108529 2.805850 2.180356 0.000000 6 C 2.145605 2.678029 3.014099 2.935174 1.373626 7 H 1.074921 2.118595 3.378266 3.921950 3.697684 8 H 1.069934 2.142699 2.742680 2.675549 2.751606 9 H 2.108747 1.075144 2.122648 3.366688 3.955795 10 H 3.361181 2.121053 1.075089 2.109687 3.534339 11 H 3.918913 3.376845 2.115314 1.074817 2.695606 12 H 2.704653 2.758597 2.145457 1.067944 2.268053 13 H 3.622691 3.467098 2.849820 2.284689 1.066239 14 H 3.412026 3.850997 3.499888 2.533173 1.073588 15 H 2.356561 3.316044 3.866690 3.708823 2.123863 16 H 2.399966 2.578451 3.060938 3.383109 2.117166 6 7 8 9 10 6 C 0.000000 7 H 2.649984 0.000000 8 H 2.340161 1.805196 0.000000 9 H 3.344843 2.416136 3.061666 0.000000 10 H 3.801410 4.223460 3.802524 2.409115 0.000000 11 H 3.728662 4.986370 3.715933 4.222904 2.409910 12 H 2.958989 3.743054 2.138319 3.817223 3.059367 13 H 2.137019 4.463472 3.638868 4.189314 3.274908 14 H 2.116135 4.210937 2.931904 4.801209 4.304494 15 H 1.071651 2.547000 2.344333 3.965917 4.746884 16 H 1.067274 2.715840 2.984659 2.916665 3.627862 11 12 13 14 15 11 H 0.000000 12 H 1.801138 0.000000 13 H 2.435628 2.758641 0.000000 14 H 2.916485 2.223563 1.812451 0.000000 15 H 4.551146 3.454367 3.043078 2.437916 0.000000 16 H 4.139823 3.668878 2.470777 3.054873 1.827599 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 0.401701 1.387214 0.562693 2 6 0 1.267190 0.686675 -0.238305 3 6 0 1.251846 -0.700696 -0.305171 4 6 0 0.383874 -1.460772 0.438783 5 6 0 -1.547849 -0.627746 -0.134338 6 6 0 -1.407083 0.716961 -0.376817 7 1 0 0.381486 2.460563 0.508217 8 1 0 0.006656 0.979289 1.469498 9 1 0 1.845748 1.227163 -0.965682 10 1 0 1.809953 -1.178473 -1.090067 11 1 0 0.331540 -2.519397 0.260444 12 1 0 0.034695 -1.157764 1.401469 13 1 0 -1.455530 -1.351409 -0.911934 14 1 0 -2.078505 -0.949107 0.741860 15 1 0 -1.930667 1.429570 0.228562 16 1 0 -1.043451 1.049756 -1.323439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4185385 3.8217655 2.4361816 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 229.7114150135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000860 -0.003605 -0.017695 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724266. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596734456 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.001799190 -0.002443318 0.000995496 2 6 -0.009572387 0.000167376 0.000725638 3 6 -0.004988322 -0.002178448 -0.000415405 4 6 -0.002229644 0.003854101 0.000202992 5 6 0.001157131 -0.004267641 0.002027705 6 6 -0.004783678 0.001173381 -0.001276338 7 1 0.001295552 -0.000308602 -0.000254575 8 1 -0.005239465 -0.000122994 0.000545709 9 1 0.000412391 -0.000194368 -0.000324973 10 1 0.000458076 0.000201699 -0.000357571 11 1 0.001997365 0.000312849 -0.000925788 12 1 -0.007902253 0.001010131 0.000252295 13 1 0.009364878 0.001042215 0.000136255 14 1 0.002976086 -0.000988775 -0.000245634 15 1 0.005052752 0.001077148 0.000568330 16 1 0.010202330 0.001665243 -0.001654135 ------------------------------------------------------------------- Cartesian Forces: Max 0.010202330 RMS 0.003340672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006693471 RMS 0.001089958 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01793 0.01314 0.01872 0.02145 0.02561 Eigenvalues --- 0.02921 0.03009 0.03704 0.03815 0.03960 Eigenvalues --- 0.04421 0.04761 0.04843 0.05166 0.05550 Eigenvalues --- 0.06191 0.06511 0.07280 0.07503 0.07657 Eigenvalues --- 0.08043 0.08294 0.09410 0.09797 0.11833 Eigenvalues --- 0.12177 0.15565 0.16239 0.30375 0.31356 Eigenvalues --- 0.31519 0.33192 0.33803 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.34983 0.35965 0.37330 Eigenvalues --- 0.39549 0.452051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D61 D35 D31 1 0.30664 0.25371 0.24961 0.20993 0.19505 D60 D56 D7 D54 D67 1 0.18322 0.16640 -0.15379 -0.15162 -0.14991 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03451 -0.06805 0.00052 -0.01793 2 R2 -0.06456 0.30664 0.00579 0.01314 3 R3 -0.00605 0.00009 -0.00068 0.01872 4 R4 -0.00884 -0.00182 0.01010 0.02145 5 R5 -0.05314 0.06523 -0.00137 0.02561 6 R6 -0.00894 0.00000 -0.00034 0.02921 7 R7 0.39655 0.05435 -0.00160 0.03009 8 R8 0.03131 -0.06784 0.00192 0.03704 9 R9 -0.00897 -0.00106 0.00085 0.03815 10 R10 -0.03466 0.25371 -0.00222 0.03960 11 R11 -0.00596 -0.00024 -0.00162 0.04421 12 R12 -0.01738 0.00286 -0.00024 0.04761 13 R13 0.16977 0.11920 0.00044 0.04843 14 R14 0.04824 -0.07236 0.00010 0.05166 15 R15 0.09381 0.09427 -0.00031 0.05550 16 R16 -0.02083 0.00330 -0.00075 0.06191 17 R17 0.00111 -0.00353 -0.00072 0.06511 18 R18 -0.00930 0.00117 -0.00026 0.07280 19 R19 -0.00295 0.00167 -0.00064 0.07503 20 R20 0.23735 0.02205 -0.00127 0.07657 21 R21 0.13615 0.07497 0.00027 0.08043 22 A1 0.12973 -0.03964 0.00077 0.08294 23 A2 -0.01364 0.03211 0.00154 0.09410 24 A3 -0.02774 -0.00677 -0.00098 0.09797 25 A4 -0.06255 -0.00974 0.00058 0.11833 26 A5 0.06532 -0.06341 0.00108 0.12177 27 A6 -0.01209 0.01624 0.00029 0.15565 28 A7 -0.02630 -0.00169 -0.00015 0.16239 29 A8 -0.00309 -0.00377 0.00064 0.30375 30 A9 -0.10246 0.04607 -0.00013 0.31356 31 A10 0.01907 0.00455 0.00041 0.31519 32 A11 -0.00528 0.00680 -0.00049 0.33192 33 A12 0.05160 -0.06039 -0.00046 0.33803 34 A13 -0.02428 -0.00625 -0.00018 0.34364 35 A14 0.01693 0.00368 -0.00019 0.34541 36 A15 -0.00250 0.00000 -0.00049 0.34851 37 A16 0.11998 -0.03866 -0.00011 0.34853 38 A17 -0.01519 0.02815 0.00133 0.34983 39 A18 -0.03179 0.00072 -0.00023 0.35965 40 A19 0.15184 -0.08977 -0.00106 0.37330 41 A20 -0.04760 -0.01193 -0.00001 0.39549 42 A21 0.06789 -0.06857 -0.00013 0.45205 43 A22 -0.01209 0.01695 0.000001000.00000 44 A23 -0.05130 0.03951 0.000001000.00000 45 A24 0.03601 -0.05171 0.000001000.00000 46 A25 -0.00481 -0.02942 0.000001000.00000 47 A26 0.10898 -0.05619 0.000001000.00000 48 A27 0.03383 -0.05420 0.000001000.00000 49 A28 0.01978 -0.08112 0.000001000.00000 50 A29 -0.01718 0.01277 0.000001000.00000 51 A30 -0.01444 0.02920 0.000001000.00000 52 A31 0.08216 -0.03819 0.000001000.00000 53 A32 -0.01703 0.00735 0.000001000.00000 54 A33 -0.04010 0.01358 0.000001000.00000 55 A34 0.08981 -0.07425 0.000001000.00000 56 A35 0.07714 -0.06732 0.000001000.00000 57 A36 -0.01485 0.03898 0.000001000.00000 58 A37 -0.01138 0.01209 0.000001000.00000 59 A38 -0.01504 -0.01062 0.000001000.00000 60 A39 -0.05429 0.05987 0.000001000.00000 61 A40 -0.05770 0.08524 0.000001000.00000 62 A41 -0.04939 0.03666 0.000001000.00000 63 A42 -0.09140 0.07398 0.000001000.00000 64 A43 -0.07629 0.06829 0.000001000.00000 65 A44 -0.06757 0.04697 0.000001000.00000 66 D1 0.05261 -0.04787 0.000001000.00000 67 D2 -0.00529 -0.05264 0.000001000.00000 68 D3 0.04714 -0.02155 0.000001000.00000 69 D4 -0.01076 -0.02632 0.000001000.00000 70 D5 -0.01654 0.01964 0.000001000.00000 71 D6 0.20872 -0.14902 0.000001000.00000 72 D7 0.15082 -0.15379 0.000001000.00000 73 D8 0.14504 -0.10783 0.000001000.00000 74 D9 -0.00656 -0.02857 0.000001000.00000 75 D10 0.00410 -0.01187 0.000001000.00000 76 D11 -0.01620 -0.01800 0.000001000.00000 77 D12 0.01228 -0.01332 0.000001000.00000 78 D13 0.02294 0.00338 0.000001000.00000 79 D14 0.00264 -0.00275 0.000001000.00000 80 D15 0.01428 -0.01518 0.000001000.00000 81 D16 0.02494 0.00152 0.000001000.00000 82 D17 0.00464 -0.00461 0.000001000.00000 83 D18 -0.17957 0.09622 0.000001000.00000 84 D19 -0.02510 -0.02923 0.000001000.00000 85 D20 -0.00564 0.02052 0.000001000.00000 86 D21 -0.06406 0.00529 0.000001000.00000 87 D22 0.05460 0.02620 0.000001000.00000 88 D23 -0.00382 0.01097 0.000001000.00000 89 D24 0.11569 -0.03885 0.000001000.00000 90 D25 0.05727 -0.05409 0.000001000.00000 91 D26 0.05477 -0.06252 0.000001000.00000 92 D27 0.04229 -0.07363 0.000001000.00000 93 D28 0.07116 -0.07966 0.000001000.00000 94 D29 -0.08628 0.08873 0.000001000.00000 95 D30 -0.06612 0.06008 0.000001000.00000 96 D31 -0.23741 0.19505 0.000001000.00000 97 D32 -0.08864 0.05978 0.000001000.00000 98 D33 -0.02978 0.10362 0.000001000.00000 99 D34 -0.00962 0.07496 0.000001000.00000 100 D35 -0.18091 0.20993 0.000001000.00000 101 D36 -0.03214 0.07466 0.000001000.00000 102 D37 0.07838 -0.12130 0.000001000.00000 103 D38 0.09481 -0.12686 0.000001000.00000 104 D39 0.07960 -0.11644 0.000001000.00000 105 D40 0.05569 -0.12771 0.000001000.00000 106 D41 0.07212 -0.13328 0.000001000.00000 107 D42 0.05691 -0.12285 0.000001000.00000 108 D43 0.04834 -0.12824 0.000001000.00000 109 D44 0.06477 -0.13380 0.000001000.00000 110 D45 0.04956 -0.12338 0.000001000.00000 111 D46 0.18711 -0.08862 0.000001000.00000 112 D47 0.15550 -0.04174 0.000001000.00000 113 D48 0.02274 0.04324 0.000001000.00000 114 D49 -0.00887 0.09011 0.000001000.00000 115 D50 -0.02210 0.06887 0.000001000.00000 116 D51 -0.05371 0.11575 0.000001000.00000 117 D52 0.02913 -0.09000 0.000001000.00000 118 D53 0.05361 -0.12517 0.000001000.00000 119 D54 0.07826 -0.15162 0.000001000.00000 120 D55 -0.02692 0.10001 0.000001000.00000 121 D56 -0.10573 0.16640 0.000001000.00000 122 D57 0.03737 0.03097 0.000001000.00000 123 D58 -0.11238 0.13353 0.000001000.00000 124 D59 0.03072 -0.00190 0.000001000.00000 125 D60 -0.15196 0.18322 0.000001000.00000 126 D61 -0.23077 0.24961 0.000001000.00000 127 D62 -0.08767 0.11418 0.000001000.00000 128 D63 0.00470 0.02632 0.000001000.00000 129 D64 -0.07411 0.09271 0.000001000.00000 130 D65 0.06899 -0.04272 0.000001000.00000 131 D66 0.04688 -0.09079 0.000001000.00000 132 D67 0.08984 -0.14991 0.000001000.00000 133 D68 0.05942 -0.06803 0.000001000.00000 134 D69 -0.02916 0.06848 0.000001000.00000 135 D70 -0.09171 0.08818 0.000001000.00000 136 D71 0.01633 -0.01041 0.000001000.00000 137 D72 -0.12275 0.12585 0.000001000.00000 138 D73 -0.02876 0.01060 0.000001000.00000 139 D74 0.11056 -0.13052 0.000001000.00000 140 D75 -0.03701 0.06345 0.000001000.00000 RFO step: Lambda0=1.482579903D-05 Lambda=-5.99904996D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.02188271 RMS(Int)= 0.00038629 Iteration 2 RMS(Cart)= 0.00030340 RMS(Int)= 0.00021223 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59204 -0.00080 0.00000 0.00123 0.00122 2.59326 R2 4.05461 0.00179 0.00000 0.02879 0.02845 4.08306 R3 2.03131 -0.00022 0.00000 -0.00036 -0.00036 2.03095 R4 2.02188 -0.00043 0.00000 0.00121 0.00114 2.02303 R5 2.62495 -0.00031 0.00000 0.00532 0.00534 2.63029 R6 2.03173 -0.00040 0.00000 -0.00095 -0.00095 2.03078 R7 4.87257 0.00669 0.00000 0.18548 0.18551 5.05808 R8 2.59420 -0.00069 0.00000 -0.00209 -0.00204 2.59216 R9 2.03162 -0.00043 0.00000 -0.00069 -0.00069 2.03093 R10 4.12027 0.00161 0.00000 0.03808 0.03792 4.15819 R11 2.03111 -0.00020 0.00000 -0.00036 -0.00036 2.03075 R12 2.01812 0.00016 0.00000 0.00130 0.00125 2.01937 R13 4.31744 0.00516 0.00000 0.12435 0.12414 4.44157 R14 2.59578 0.00100 0.00000 0.00403 0.00399 2.59977 R15 4.28600 0.00256 0.00000 0.07363 0.07370 4.35970 R16 2.01490 0.00003 0.00000 0.00272 0.00284 2.01774 R17 2.02879 -0.00038 0.00000 0.00127 0.00127 2.03006 R18 2.02513 -0.00036 0.00000 0.00190 0.00188 2.02701 R19 2.01686 0.00029 0.00000 0.00229 0.00249 2.01935 R20 4.43015 0.00322 0.00000 0.09675 0.09701 4.52716 R21 4.20193 0.00232 0.00000 0.07866 0.07887 4.28079 A1 1.68775 0.00153 0.00000 0.03531 0.03557 1.72332 A2 2.08547 0.00013 0.00000 0.00547 0.00572 2.09120 A3 2.13316 -0.00040 0.00000 -0.01677 -0.01757 2.11559 A4 1.84822 -0.00119 0.00000 -0.02545 -0.02574 1.82249 A5 1.51151 0.00028 0.00000 0.01682 0.01720 1.52872 A6 2.00062 -0.00002 0.00000 -0.00046 -0.00045 2.00017 A7 2.13087 -0.00056 0.00000 -0.00776 -0.00807 2.12279 A8 2.06903 0.00019 0.00000 0.00368 0.00371 2.07274 A9 1.16842 -0.00093 0.00000 -0.03111 -0.03126 1.13716 A10 2.06630 0.00025 0.00000 0.00042 0.00049 2.06679 A11 1.68151 0.00007 0.00000 0.00279 0.00259 1.68410 A12 1.69786 0.00017 0.00000 0.00994 0.01018 1.70804 A13 2.13399 -0.00039 0.00000 -0.00339 -0.00371 2.13028 A14 2.06380 0.00020 0.00000 -0.00127 -0.00119 2.06261 A15 2.06897 0.00008 0.00000 0.00129 0.00135 2.07032 A16 1.77847 0.00142 0.00000 0.02463 0.02486 1.80333 A17 2.07853 -0.00009 0.00000 0.00319 0.00331 2.08184 A18 2.13904 -0.00028 0.00000 -0.01191 -0.01246 2.12658 A19 1.73366 0.00129 0.00000 0.02376 0.02398 1.75764 A20 1.86455 -0.00118 0.00000 -0.02748 -0.02759 1.83696 A21 1.40896 0.00057 0.00000 0.02063 0.02076 1.42972 A22 1.99666 0.00001 0.00000 0.00049 0.00067 1.99733 A23 1.48052 -0.00072 0.00000 -0.01707 -0.01709 1.46344 A24 1.82980 0.00023 0.00000 0.01293 0.01285 1.84265 A25 1.90670 -0.00073 0.00000 -0.00506 -0.00525 1.90145 A26 1.42597 0.00196 0.00000 0.04713 0.04728 1.47325 A27 1.68004 -0.00024 0.00000 -0.00325 -0.00316 1.67688 A28 1.85126 -0.00092 0.00000 -0.01270 -0.01269 1.83856 A29 2.12564 -0.00023 0.00000 -0.00324 -0.00366 2.12198 A30 2.08031 0.00010 0.00000 -0.00220 -0.00226 2.07805 A31 1.84920 0.00179 0.00000 0.04204 0.04217 1.89136 A32 2.02066 -0.00021 0.00000 -0.00825 -0.00858 2.01208 A33 1.89115 -0.00050 0.00000 -0.00120 -0.00141 1.88974 A34 1.52758 0.00060 0.00000 0.02226 0.02232 1.54991 A35 1.57454 0.00081 0.00000 0.02852 0.02885 1.60339 A36 2.09575 0.00014 0.00000 0.00372 0.00352 2.09927 A37 2.09063 0.00005 0.00000 -0.00248 -0.00294 2.08769 A38 2.04897 -0.00050 0.00000 -0.01832 -0.01912 2.02985 A39 1.35233 -0.00012 0.00000 -0.00997 -0.01027 1.34205 A40 1.24933 -0.00034 0.00000 -0.01372 -0.01386 1.23547 A41 1.64081 -0.00076 0.00000 -0.02401 -0.02394 1.61687 A42 1.23559 -0.00149 0.00000 -0.03642 -0.03640 1.19920 A43 1.33620 -0.00044 0.00000 -0.01511 -0.01508 1.32112 A44 1.45870 -0.00105 0.00000 -0.03763 -0.03768 1.42102 D1 -1.06947 0.00009 0.00000 0.01378 0.01381 -1.05566 D2 1.87183 -0.00058 0.00000 -0.00748 -0.00742 1.86441 D3 -3.03358 0.00047 0.00000 0.01911 0.01894 -3.01464 D4 -0.09227 -0.00020 0.00000 -0.00215 -0.00229 -0.09456 D5 -1.58825 0.00021 0.00000 0.00530 0.00513 -1.58312 D6 0.50485 0.00134 0.00000 0.05402 0.05368 0.55853 D7 -2.83703 0.00067 0.00000 0.03276 0.03244 -2.80458 D8 1.95018 0.00108 0.00000 0.04022 0.03986 1.99004 D9 1.16862 -0.00032 0.00000 -0.02521 -0.02520 1.14341 D10 -3.00371 -0.00004 0.00000 -0.01341 -0.01347 -3.01718 D11 -0.95443 -0.00059 0.00000 -0.03348 -0.03329 -0.98772 D12 -2.96284 0.00007 0.00000 -0.01283 -0.01300 -2.97585 D13 -0.85199 0.00035 0.00000 -0.00102 -0.00127 -0.85326 D14 1.19729 -0.00020 0.00000 -0.02110 -0.02109 1.17620 D15 -0.96175 0.00005 0.00000 -0.01016 -0.01052 -0.97227 D16 1.14911 0.00033 0.00000 0.00165 0.00122 1.15032 D17 -3.08480 -0.00022 0.00000 -0.01843 -0.01860 -3.10340 D18 -2.11272 -0.00165 0.00000 -0.04421 -0.04395 -2.15667 D19 1.40799 -0.00086 0.00000 -0.01233 -0.01247 1.39552 D20 -0.01640 0.00003 0.00000 0.00065 0.00062 -0.01578 D21 2.92850 -0.00063 0.00000 -0.01920 -0.01920 2.90930 D22 -2.95801 0.00071 0.00000 0.02152 0.02143 -2.93658 D23 -0.01311 0.00004 0.00000 0.00167 0.00160 -0.01151 D24 -1.18073 0.00101 0.00000 0.03474 0.03485 -1.14588 D25 1.76417 0.00034 0.00000 0.01488 0.01503 1.77919 D26 -0.82940 0.00020 0.00000 -0.00652 -0.00648 -0.83588 D27 1.30425 -0.00031 0.00000 -0.01196 -0.01201 1.29224 D28 -2.88858 -0.00001 0.00000 -0.00895 -0.00884 -2.89743 D29 0.96778 0.00007 0.00000 -0.01018 -0.01023 0.95755 D30 3.01192 -0.00042 0.00000 -0.02502 -0.02497 2.98695 D31 -0.54214 -0.00145 0.00000 -0.04830 -0.04808 -0.59023 D32 1.45425 -0.00029 0.00000 -0.01897 -0.01907 1.43517 D33 -1.97656 0.00073 0.00000 0.01001 0.00995 -1.96661 D34 0.06758 0.00024 0.00000 -0.00483 -0.00479 0.06279 D35 2.79670 -0.00079 0.00000 -0.02811 -0.02790 2.76880 D36 -1.49009 0.00037 0.00000 0.00122 0.00111 -1.48898 D37 -0.58455 -0.00042 0.00000 -0.01030 -0.01050 -0.59505 D38 1.52489 -0.00006 0.00000 0.00113 0.00091 1.52581 D39 -2.74734 -0.00014 0.00000 -0.00438 -0.00453 -2.75187 D40 -2.77758 -0.00049 0.00000 -0.01377 -0.01380 -2.79138 D41 -0.66814 -0.00014 0.00000 -0.00233 -0.00238 -0.67052 D42 1.34281 -0.00022 0.00000 -0.00784 -0.00782 1.33499 D43 1.53643 -0.00071 0.00000 -0.02100 -0.02084 1.51560 D44 -2.63731 -0.00035 0.00000 -0.00956 -0.00942 -2.64673 D45 -0.62636 -0.00043 0.00000 -0.01507 -0.01487 -0.64122 D46 1.71492 0.00206 0.00000 0.04296 0.04276 1.75767 D47 2.00083 0.00201 0.00000 0.04337 0.04311 2.04394 D48 -1.82151 0.00106 0.00000 0.02144 0.02144 -1.80008 D49 -1.53560 0.00101 0.00000 0.02185 0.02179 -1.51381 D50 -0.23293 0.00035 0.00000 0.00818 0.00814 -0.22479 D51 0.05298 0.00030 0.00000 0.00859 0.00850 0.06147 D52 -1.70808 -0.00065 0.00000 -0.00893 -0.00900 -1.71708 D53 2.50382 -0.00044 0.00000 -0.00949 -0.00946 2.49436 D54 0.51591 -0.00028 0.00000 -0.00597 -0.00597 0.50993 D55 -0.33443 0.00085 0.00000 0.02622 0.02611 -0.30832 D56 -2.04524 0.00038 0.00000 -0.00192 -0.00200 -2.04724 D57 1.43205 0.00155 0.00000 0.05962 0.05961 1.49166 D58 -1.54079 -0.00001 0.00000 -0.01160 -0.01170 -1.55249 D59 1.93650 0.00116 0.00000 0.04993 0.04991 1.98641 D60 -1.94178 -0.00101 0.00000 -0.02753 -0.02759 -1.96938 D61 2.63060 -0.00149 0.00000 -0.05567 -0.05570 2.57489 D62 -0.17530 -0.00032 0.00000 0.00587 0.00591 -0.16940 D63 1.56987 0.00008 0.00000 0.01724 0.01711 1.58698 D64 -0.14094 -0.00040 0.00000 -0.01090 -0.01100 -0.15194 D65 -2.94683 0.00078 0.00000 0.05064 0.05061 -2.89622 D66 -1.76124 -0.00018 0.00000 -0.01356 -0.01344 -1.77468 D67 0.52045 0.00009 0.00000 0.00090 0.00087 0.52132 D68 1.87707 0.00031 0.00000 0.02237 0.02237 1.89944 D69 -0.23571 0.00013 0.00000 0.00444 0.00417 -0.23154 D70 -1.62275 -0.00068 0.00000 -0.01980 -0.01954 -1.64229 D71 1.47526 0.00011 0.00000 0.02007 0.02002 1.49528 D72 -1.99420 -0.00093 0.00000 -0.03717 -0.03675 -2.03096 D73 -1.49566 -0.00056 0.00000 -0.02224 -0.02223 -1.51789 D74 1.97280 0.00047 0.00000 0.03361 0.03286 2.00566 D75 1.06982 0.00007 0.00000 -0.01135 -0.01166 1.05816 Item Value Threshold Converged? Maximum Force 0.006693 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.114378 0.001800 NO RMS Displacement 0.021950 0.001200 NO Predicted change in Energy=-3.190720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176877 1.497483 -0.918103 2 6 0 -0.169344 0.785646 0.202884 3 6 0 -0.174834 -0.606211 0.210870 4 6 0 0.146363 -1.341912 -0.901413 5 6 0 2.133155 -0.577643 -1.458552 6 6 0 2.194658 0.764407 -1.162279 7 1 0 0.285116 2.565214 -0.860839 8 1 0 -0.029874 1.122475 -1.899264 9 1 0 -0.240489 1.302759 1.142239 10 1 0 -0.239297 -1.108038 1.159049 11 1 0 0.267966 -2.405782 -0.810791 12 1 0 -0.092704 -1.006664 -1.887502 13 1 0 2.493385 -1.317549 -0.778221 14 1 0 2.088239 -0.883406 -2.487398 15 1 0 2.337809 1.484843 -1.943977 16 1 0 2.464362 1.075711 -0.176257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372295 0.000000 3 C 2.413257 1.391891 0.000000 4 C 2.839608 2.417778 1.371713 0.000000 5 C 2.902629 3.149671 2.848613 2.200421 0.000000 6 C 2.160662 2.729950 3.062453 2.949601 1.375739 7 H 1.074730 2.122476 3.379060 3.909800 3.694598 8 H 1.070539 2.133526 2.731672 2.664577 2.786274 9 H 2.111190 1.074641 2.125071 3.364588 3.991767 10 H 3.358051 2.122543 1.074724 2.109250 3.572350 11 H 3.905802 3.376980 2.116204 1.074624 2.690840 12 H 2.698733 2.754626 2.137819 1.068605 2.307056 13 H 3.648312 3.532156 2.933206 2.350379 1.067744 14 H 3.432874 3.888449 3.532561 2.548815 1.074260 15 H 2.392113 3.373975 3.915258 3.725577 2.128701 16 H 2.441478 2.676620 3.153424 3.426934 2.118385 6 7 8 9 10 6 C 0.000000 7 H 2.641992 0.000000 8 H 2.370633 1.805281 0.000000 9 H 3.395668 2.425361 3.054112 0.000000 10 H 3.849513 4.224659 3.791085 2.410857 0.000000 11 H 3.726363 4.971277 3.704332 4.222100 2.412825 12 H 2.982392 3.735652 2.130098 3.812428 3.051760 13 H 2.138055 4.467564 3.684737 4.245969 3.356258 14 H 2.117205 4.217810 2.975880 4.834931 4.331797 15 H 1.072647 2.560066 2.395670 4.025606 4.795131 16 H 1.068592 2.726974 3.031856 3.017649 3.723115 11 12 13 14 15 11 H 0.000000 12 H 1.801921 0.000000 13 H 2.477459 2.831079 0.000000 14 H 2.905517 2.265299 1.809395 0.000000 15 H 4.550310 3.481119 3.039176 2.442580 0.000000 16 H 4.165043 3.715270 2.467974 3.053028 1.818856 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 0.389214 1.388090 0.549721 2 6 0 1.280959 0.706127 -0.239526 3 6 0 1.285307 -0.684343 -0.302245 4 6 0 0.414592 -1.448955 0.431799 5 6 0 -1.558053 -0.653614 -0.132079 6 6 0 -1.446410 0.698854 -0.357966 7 1 0 0.332171 2.459563 0.488599 8 1 0 0.035449 0.974831 1.471741 9 1 0 1.847155 1.252854 -0.971213 10 1 0 1.847260 -1.155167 -1.088098 11 1 0 0.357190 -2.505686 0.245137 12 1 0 0.087773 -1.153590 1.405383 13 1 0 -1.498978 -1.360563 -0.930082 14 1 0 -2.073714 -0.995181 0.746249 15 1 0 -1.984613 1.395749 0.254609 16 1 0 -1.143349 1.050237 -1.320552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449584 3.7199943 2.3935228 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 228.6602020816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000625 -0.003356 -0.007725 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. 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) = -231.600034896 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.001984031 -0.001335373 -0.000201595 2 6 -0.004590204 -0.001695213 0.000443025 3 6 -0.001470708 0.000751193 0.000781841 4 6 -0.000531569 0.001524997 -0.002217643 5 6 -0.000678595 -0.003251893 0.001955224 6 6 -0.004821555 0.001207799 0.000121640 7 1 0.000200274 -0.000178202 0.000139463 8 1 -0.001973826 0.000124318 -0.000018832 9 1 0.000254688 -0.000171856 -0.000012629 10 1 0.000420575 0.000168842 -0.000004547 11 1 0.000640638 0.000139003 -0.000743217 12 1 -0.004657389 0.000944921 -0.000276650 13 1 0.005207713 0.001213454 0.001024794 14 1 0.001649697 -0.000726722 0.000070163 15 1 0.001795051 0.000192445 -0.000067454 16 1 0.006571180 0.001092287 -0.000993583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006571180 RMS 0.001988571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036164 RMS 0.000581733 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01789 0.01145 0.01872 0.02025 0.02547 Eigenvalues --- 0.02911 0.03036 0.03722 0.03844 0.04061 Eigenvalues --- 0.04398 0.04796 0.04922 0.05138 0.05550 Eigenvalues --- 0.06170 0.06406 0.07244 0.07456 0.07669 Eigenvalues --- 0.07991 0.08372 0.09470 0.09693 0.11888 Eigenvalues --- 0.12189 0.15479 0.16330 0.30404 0.31408 Eigenvalues --- 0.31662 0.33305 0.33776 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35115 0.35958 0.37354 Eigenvalues --- 0.39502 0.452361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D61 D35 D31 1 0.30587 0.25309 0.24976 0.20981 0.19515 D60 D56 D67 D54 D7 1 0.18179 0.16328 -0.15537 -0.15432 -0.15429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03365 -0.06874 -0.00012 -0.01789 2 R2 -0.05792 0.30587 0.00411 0.01145 3 R3 -0.00512 0.00014 -0.00040 0.01872 4 R4 -0.00677 -0.00207 0.00439 0.02025 5 R5 -0.04573 0.06557 -0.00049 0.02547 6 R6 -0.00795 0.00001 -0.00021 0.02911 7 R7 0.40407 0.04717 -0.00050 0.03036 8 R8 0.02884 -0.06797 0.00078 0.03722 9 R9 -0.00791 -0.00106 0.00021 0.03844 10 R10 -0.02567 0.25309 -0.00075 0.04061 11 R11 -0.00500 -0.00020 -0.00049 0.04398 12 R12 -0.01642 0.00263 0.00006 0.04796 13 R13 0.18223 0.11415 -0.00007 0.04922 14 R14 0.04562 -0.07251 0.00000 0.05138 15 R15 0.10497 0.09055 -0.00014 0.05550 16 R16 -0.01836 0.00274 -0.00032 0.06170 17 R17 0.00126 -0.00352 -0.00050 0.06406 18 R18 -0.00742 0.00107 0.00013 0.07244 19 R19 -0.00069 0.00109 -0.00003 0.07456 20 R20 0.23794 0.01976 -0.00041 0.07669 21 R21 0.14270 0.07329 0.00060 0.07991 22 A1 0.12806 -0.04123 -0.00014 0.08372 23 A2 -0.01100 0.03346 0.00047 0.09470 24 A3 -0.03512 -0.00518 -0.00149 0.09693 25 A4 -0.06320 -0.00843 -0.00021 0.11888 26 A5 0.06639 -0.06467 -0.00044 0.12189 27 A6 -0.01112 0.01759 -0.00014 0.15479 28 A7 -0.02439 -0.00046 0.00041 0.16330 29 A8 -0.00285 -0.00505 0.00041 0.30404 30 A9 -0.10214 0.04562 0.00015 0.31408 31 A10 0.01644 0.00441 0.00057 0.31662 32 A11 -0.00507 0.00696 -0.00036 0.33305 33 A12 0.05404 -0.06025 0.00025 0.33776 34 A13 -0.02100 -0.00464 -0.00010 0.34364 35 A14 0.01408 0.00291 -0.00012 0.34541 36 A15 -0.00322 -0.00108 -0.00011 0.34851 37 A16 0.11618 -0.03891 -0.00004 0.34853 38 A17 -0.01237 0.02843 0.00079 0.35115 39 A18 -0.03814 0.00209 -0.00049 0.35958 40 A19 0.14745 -0.08827 -0.00030 0.37354 41 A20 -0.04976 -0.00989 0.00114 0.39502 42 A21 0.06985 -0.07091 -0.00150 0.45236 43 A22 -0.00979 0.01814 0.000001000.00000 44 A23 -0.05157 0.03901 0.000001000.00000 45 A24 0.03668 -0.05257 0.000001000.00000 46 A25 -0.00445 -0.02892 0.000001000.00000 47 A26 0.11266 -0.05989 0.000001000.00000 48 A27 0.03115 -0.05364 0.000001000.00000 49 A28 0.01977 -0.08058 0.000001000.00000 50 A29 -0.02056 0.01634 0.000001000.00000 51 A30 -0.01449 0.03050 0.000001000.00000 52 A31 0.08508 -0.04054 0.000001000.00000 53 A32 -0.01977 0.00920 0.000001000.00000 54 A33 -0.03484 0.01406 0.000001000.00000 55 A34 0.08899 -0.07668 0.000001000.00000 56 A35 0.07831 -0.06958 0.000001000.00000 57 A36 -0.01375 0.04087 0.000001000.00000 58 A37 -0.01306 0.01535 0.000001000.00000 59 A38 -0.02363 -0.00744 0.000001000.00000 60 A39 -0.05307 0.05888 0.000001000.00000 61 A40 -0.05834 0.08616 0.000001000.00000 62 A41 -0.05043 0.03723 0.000001000.00000 63 A42 -0.09283 0.07520 0.000001000.00000 64 A43 -0.07282 0.06802 0.000001000.00000 65 A44 -0.07250 0.04864 0.000001000.00000 66 D1 0.05545 -0.04635 0.000001000.00000 67 D2 0.00105 -0.05157 0.000001000.00000 68 D3 0.04963 -0.02135 0.000001000.00000 69 D4 -0.00477 -0.02657 0.000001000.00000 70 D5 -0.01360 0.01928 0.000001000.00000 71 D6 0.20619 -0.14907 0.000001000.00000 72 D7 0.15179 -0.15429 0.000001000.00000 73 D8 0.14296 -0.10845 0.000001000.00000 74 D9 -0.01447 -0.02840 0.000001000.00000 75 D10 -0.00202 -0.01097 0.000001000.00000 76 D11 -0.02391 -0.01991 0.000001000.00000 77 D12 0.00382 -0.01190 0.000001000.00000 78 D13 0.01626 0.00553 0.000001000.00000 79 D14 -0.00563 -0.00341 0.000001000.00000 80 D15 0.00524 -0.01137 0.000001000.00000 81 D16 0.01768 0.00606 0.000001000.00000 82 D17 -0.00421 -0.00288 0.000001000.00000 83 D18 -0.17261 0.09534 0.000001000.00000 84 D19 -0.02408 -0.03024 0.000001000.00000 85 D20 -0.00485 0.01998 0.000001000.00000 86 D21 -0.05932 0.00491 0.000001000.00000 87 D22 0.05171 0.02634 0.000001000.00000 88 D23 -0.00275 0.01127 0.000001000.00000 89 D24 0.11545 -0.03856 0.000001000.00000 90 D25 0.06098 -0.05363 0.000001000.00000 91 D26 0.04681 -0.06512 0.000001000.00000 92 D27 0.03785 -0.07599 0.000001000.00000 93 D28 0.06506 -0.08258 0.000001000.00000 94 D29 -0.08703 0.08670 0.000001000.00000 95 D30 -0.07056 0.06067 0.000001000.00000 96 D31 -0.23376 0.19515 0.000001000.00000 97 D32 -0.09068 0.05952 0.000001000.00000 98 D33 -0.03438 0.10136 0.000001000.00000 99 D34 -0.01791 0.07533 0.000001000.00000 100 D35 -0.18110 0.20981 0.000001000.00000 101 D36 -0.03803 0.07418 0.000001000.00000 102 D37 0.07617 -0.11915 0.000001000.00000 103 D38 0.09252 -0.12509 0.000001000.00000 104 D39 0.07888 -0.11699 0.000001000.00000 105 D40 0.05574 -0.12716 0.000001000.00000 106 D41 0.07208 -0.13309 0.000001000.00000 107 D42 0.05845 -0.12500 0.000001000.00000 108 D43 0.04756 -0.12963 0.000001000.00000 109 D44 0.06390 -0.13556 0.000001000.00000 110 D45 0.05027 -0.12747 0.000001000.00000 111 D46 0.18010 -0.08879 0.000001000.00000 112 D47 0.14899 -0.04188 0.000001000.00000 113 D48 0.02403 0.04233 0.000001000.00000 114 D49 -0.00709 0.08923 0.000001000.00000 115 D50 -0.02047 0.06770 0.000001000.00000 116 D51 -0.05159 0.11460 0.000001000.00000 117 D52 0.03073 -0.08895 0.000001000.00000 118 D53 0.05424 -0.12570 0.000001000.00000 119 D54 0.07749 -0.15432 0.000001000.00000 120 D55 -0.02140 0.09531 0.000001000.00000 121 D56 -0.10289 0.16328 0.000001000.00000 122 D57 0.04678 0.02534 0.000001000.00000 123 D58 -0.11057 0.13155 0.000001000.00000 124 D59 0.03910 -0.00638 0.000001000.00000 125 D60 -0.15000 0.18179 0.000001000.00000 126 D61 -0.23149 0.24976 0.000001000.00000 127 D62 -0.08182 0.11182 0.000001000.00000 128 D63 0.00705 0.02369 0.000001000.00000 129 D64 -0.07445 0.09165 0.000001000.00000 130 D65 0.07522 -0.04628 0.000001000.00000 131 D66 0.04633 -0.09356 0.000001000.00000 132 D67 0.09056 -0.15537 0.000001000.00000 133 D68 0.06198 -0.06925 0.000001000.00000 134 D69 -0.02932 0.06937 0.000001000.00000 135 D70 -0.08834 0.08796 0.000001000.00000 136 D71 0.02352 -0.01212 0.000001000.00000 137 D72 -0.11914 0.12597 0.000001000.00000 138 D73 -0.03285 0.01173 0.000001000.00000 139 D74 0.10896 -0.13137 0.000001000.00000 140 D75 -0.04132 0.06730 0.000001000.00000 RFO step: Lambda0=7.898183679D-07 Lambda=-2.20801821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02123067 RMS(Int)= 0.00042153 Iteration 2 RMS(Cart)= 0.00034286 RMS(Int)= 0.00021149 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59326 0.00005 0.00000 0.00153 0.00151 2.59478 R2 4.08306 0.00007 0.00000 0.01765 0.01726 4.10032 R3 2.03095 -0.00015 0.00000 -0.00059 -0.00059 2.03035 R4 2.02303 -0.00007 0.00000 0.00243 0.00233 2.02535 R5 2.63029 -0.00166 0.00000 0.00062 0.00063 2.63093 R6 2.03078 -0.00011 0.00000 -0.00040 -0.00040 2.03037 R7 5.05808 0.00304 0.00000 0.17631 0.17625 5.23433 R8 2.59216 0.00065 0.00000 0.00015 0.00022 2.59238 R9 2.03093 -0.00011 0.00000 -0.00010 -0.00010 2.03083 R10 4.15819 0.00005 0.00000 0.03111 0.03099 4.18918 R11 2.03075 -0.00013 0.00000 -0.00049 -0.00049 2.03025 R12 2.01937 0.00024 0.00000 0.00200 0.00200 2.02137 R13 4.44157 0.00256 0.00000 0.12003 0.11985 4.56142 R14 2.59977 0.00067 0.00000 0.00227 0.00224 2.60201 R15 4.35970 0.00141 0.00000 0.07198 0.07200 4.43170 R16 2.01774 0.00018 0.00000 0.00309 0.00327 2.02102 R17 2.03006 -0.00014 0.00000 0.00093 0.00093 2.03099 R18 2.02701 -0.00004 0.00000 0.00188 0.00184 2.02885 R19 2.01935 0.00040 0.00000 0.00297 0.00326 2.02261 R20 4.52716 0.00102 0.00000 0.06868 0.06900 4.59616 R21 4.28079 0.00096 0.00000 0.07154 0.07174 4.35254 A1 1.72332 0.00055 0.00000 0.02822 0.02834 1.75166 A2 2.09120 0.00001 0.00000 0.00059 0.00075 2.09195 A3 2.11559 -0.00021 0.00000 -0.01275 -0.01332 2.10227 A4 1.82249 -0.00039 0.00000 -0.01684 -0.01705 1.80543 A5 1.52872 0.00025 0.00000 0.01548 0.01572 1.54443 A6 2.00017 0.00002 0.00000 0.00014 0.00009 2.00026 A7 2.12279 -0.00028 0.00000 -0.00562 -0.00585 2.11694 A8 2.07274 0.00016 0.00000 0.00361 0.00365 2.07639 A9 1.13716 -0.00041 0.00000 -0.02962 -0.02972 1.10744 A10 2.06679 0.00007 0.00000 -0.00077 -0.00070 2.06609 A11 1.68410 0.00021 0.00000 0.00808 0.00769 1.69179 A12 1.70804 -0.00004 0.00000 0.00911 0.00946 1.71750 A13 2.13028 -0.00004 0.00000 -0.00205 -0.00228 2.12800 A14 2.06261 -0.00007 0.00000 -0.00235 -0.00228 2.06033 A15 2.07032 0.00008 0.00000 0.00212 0.00219 2.07251 A16 1.80333 0.00024 0.00000 0.01233 0.01234 1.81567 A17 2.08184 -0.00002 0.00000 0.00155 0.00158 2.08342 A18 2.12658 -0.00011 0.00000 -0.00626 -0.00653 2.12005 A19 1.75764 0.00005 0.00000 0.00591 0.00610 1.76375 A20 1.83696 -0.00052 0.00000 -0.02369 -0.02376 1.81320 A21 1.42972 0.00068 0.00000 0.02290 0.02299 1.45271 A22 1.99733 -0.00004 0.00000 -0.00037 -0.00019 1.99714 A23 1.46344 -0.00027 0.00000 -0.01130 -0.01127 1.45217 A24 1.84265 0.00060 0.00000 0.01691 0.01669 1.85934 A25 1.90145 -0.00031 0.00000 -0.00259 -0.00286 1.89859 A26 1.47325 0.00131 0.00000 0.04849 0.04868 1.52192 A27 1.67688 -0.00029 0.00000 -0.00736 -0.00731 1.66957 A28 1.83856 -0.00047 0.00000 -0.01383 -0.01388 1.82469 A29 2.12198 -0.00036 0.00000 -0.00457 -0.00501 2.11697 A30 2.07805 0.00011 0.00000 -0.00338 -0.00347 2.07458 A31 1.89136 0.00132 0.00000 0.04560 0.04570 1.93707 A32 2.01208 -0.00002 0.00000 -0.00714 -0.00739 2.00469 A33 1.88974 -0.00026 0.00000 0.00216 0.00177 1.89151 A34 1.54991 0.00029 0.00000 0.02202 0.02216 1.57207 A35 1.60339 0.00074 0.00000 0.03255 0.03296 1.63635 A36 2.09927 -0.00001 0.00000 -0.00162 -0.00194 2.09733 A37 2.08769 -0.00001 0.00000 -0.00218 -0.00274 2.08496 A38 2.02985 -0.00027 0.00000 -0.01877 -0.01973 2.01012 A39 1.34205 -0.00016 0.00000 -0.00276 -0.00304 1.33901 A40 1.23547 -0.00062 0.00000 -0.01657 -0.01665 1.21882 A41 1.61687 -0.00084 0.00000 -0.02789 -0.02779 1.58907 A42 1.19920 -0.00112 0.00000 -0.03797 -0.03796 1.16124 A43 1.32112 -0.00021 0.00000 -0.00848 -0.00863 1.31248 A44 1.42102 -0.00086 0.00000 -0.04586 -0.04586 1.37516 D1 -1.05566 -0.00013 0.00000 0.01040 0.01043 -1.04523 D2 1.86441 -0.00036 0.00000 -0.00423 -0.00430 1.86011 D3 -3.01464 -0.00004 0.00000 0.01147 0.01151 -3.00313 D4 -0.09456 -0.00026 0.00000 -0.00317 -0.00322 -0.09778 D5 -1.58312 0.00010 0.00000 0.00473 0.00448 -1.57864 D6 0.55853 0.00046 0.00000 0.04373 0.04353 0.60206 D7 -2.80458 0.00024 0.00000 0.02910 0.02880 -2.77578 D8 1.99004 0.00061 0.00000 0.03699 0.03650 2.02654 D9 1.14341 -0.00018 0.00000 -0.03398 -0.03400 1.10941 D10 -3.01718 -0.00013 0.00000 -0.02707 -0.02723 -3.04441 D11 -0.98772 -0.00040 0.00000 -0.04551 -0.04546 -1.03319 D12 -2.97585 -0.00008 0.00000 -0.02770 -0.02778 -3.00363 D13 -0.85326 -0.00003 0.00000 -0.02080 -0.02101 -0.87427 D14 1.17620 -0.00030 0.00000 -0.03923 -0.03924 1.13696 D15 -0.97227 -0.00002 0.00000 -0.02469 -0.02496 -0.99722 D16 1.15032 0.00002 0.00000 -0.01779 -0.01819 1.13214 D17 -3.10340 -0.00025 0.00000 -0.03622 -0.03642 -3.13982 D18 -2.15667 -0.00070 0.00000 -0.03202 -0.03170 -2.18837 D19 1.39552 -0.00022 0.00000 -0.00164 -0.00164 1.39388 D20 -0.01578 -0.00010 0.00000 -0.00046 -0.00054 -0.01632 D21 2.90930 -0.00026 0.00000 -0.01238 -0.01250 2.89680 D22 -2.93658 0.00011 0.00000 0.01358 0.01356 -2.92302 D23 -0.01151 -0.00005 0.00000 0.00166 0.00160 -0.00990 D24 -1.14588 0.00020 0.00000 0.02867 0.02888 -1.11700 D25 1.77919 0.00005 0.00000 0.01675 0.01692 1.79611 D26 -0.83588 0.00012 0.00000 -0.01629 -0.01621 -0.85209 D27 1.29224 -0.00022 0.00000 -0.02180 -0.02183 1.27041 D28 -2.89743 -0.00011 0.00000 -0.01885 -0.01869 -2.91611 D29 0.95755 0.00036 0.00000 -0.00179 -0.00178 0.95577 D30 2.98695 -0.00013 0.00000 -0.02184 -0.02192 2.96503 D31 -0.59023 -0.00058 0.00000 -0.03543 -0.03537 -0.62560 D32 1.43517 0.00017 0.00000 -0.01229 -0.01253 1.42265 D33 -1.96661 0.00053 0.00000 0.01072 0.01080 -1.95581 D34 0.06279 0.00004 0.00000 -0.00933 -0.00934 0.05345 D35 2.76880 -0.00041 0.00000 -0.02292 -0.02280 2.74600 D36 -1.48898 0.00034 0.00000 0.00022 0.00005 -1.48893 D37 -0.59505 -0.00048 0.00000 -0.02621 -0.02645 -0.62150 D38 1.52581 -0.00044 0.00000 -0.01469 -0.01478 1.51103 D39 -2.75187 -0.00035 0.00000 -0.01796 -0.01811 -2.76998 D40 -2.79138 -0.00033 0.00000 -0.02265 -0.02280 -2.81418 D41 -0.67052 -0.00029 0.00000 -0.01113 -0.01113 -0.68165 D42 1.33499 -0.00020 0.00000 -0.01441 -0.01446 1.32053 D43 1.51560 -0.00047 0.00000 -0.02856 -0.02853 1.48707 D44 -2.64673 -0.00043 0.00000 -0.01704 -0.01686 -2.66359 D45 -0.64122 -0.00033 0.00000 -0.02031 -0.02018 -0.66141 D46 1.75767 0.00070 0.00000 0.02855 0.02840 1.78608 D47 2.04394 0.00074 0.00000 0.03162 0.03141 2.07535 D48 -1.80008 0.00028 0.00000 0.01610 0.01607 -1.78401 D49 -1.51381 0.00032 0.00000 0.01918 0.01908 -1.49473 D50 -0.22479 0.00023 0.00000 0.01089 0.01081 -0.21398 D51 0.06147 0.00027 0.00000 0.01396 0.01383 0.07530 D52 -1.71708 -0.00047 0.00000 -0.01672 -0.01670 -1.73378 D53 2.49436 -0.00041 0.00000 -0.01641 -0.01640 2.47796 D54 0.50993 -0.00030 0.00000 -0.01320 -0.01326 0.49668 D55 -0.30832 0.00063 0.00000 0.03809 0.03799 -0.27033 D56 -2.04724 0.00044 0.00000 0.01017 0.01021 -2.03702 D57 1.49166 0.00137 0.00000 0.07896 0.07898 1.57064 D58 -1.55249 0.00030 0.00000 0.00065 0.00057 -1.55192 D59 1.98641 0.00123 0.00000 0.06944 0.06933 2.05574 D60 -1.96938 -0.00065 0.00000 -0.01853 -0.01860 -1.98798 D61 2.57489 -0.00084 0.00000 -0.04646 -0.04637 2.52852 D62 -0.16940 0.00009 0.00000 0.02233 0.02239 -0.14700 D63 1.58698 0.00010 0.00000 0.02508 0.02487 1.61185 D64 -0.15194 -0.00009 0.00000 -0.00285 -0.00290 -0.15484 D65 -2.89622 0.00084 0.00000 0.06594 0.06586 -2.83036 D66 -1.77468 -0.00023 0.00000 -0.02167 -0.02160 -1.79628 D67 0.52132 -0.00013 0.00000 -0.00671 -0.00682 0.51450 D68 1.89944 0.00040 0.00000 0.02633 0.02624 1.92568 D69 -0.23154 0.00011 0.00000 0.00677 0.00649 -0.22505 D70 -1.64229 -0.00029 0.00000 -0.01493 -0.01476 -1.65705 D71 1.49528 -0.00004 0.00000 0.02463 0.02437 1.51965 D72 -2.03096 -0.00088 0.00000 -0.03848 -0.03806 -2.06902 D73 -1.51789 -0.00028 0.00000 -0.02318 -0.02317 -1.54106 D74 2.00566 0.00055 0.00000 0.03932 0.03857 2.04423 D75 1.05816 -0.00016 0.00000 -0.02644 -0.02675 1.03141 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.116181 0.001800 NO RMS Displacement 0.021265 0.001200 NO Predicted change in Energy=-1.248865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175601 1.494439 -0.903968 2 6 0 -0.193152 0.782561 0.210772 3 6 0 -0.203053 -0.609628 0.209148 4 6 0 0.134555 -1.336199 -0.904422 5 6 0 2.146193 -0.580854 -1.449456 6 6 0 2.201673 0.767989 -1.178419 7 1 0 0.298569 2.559979 -0.841738 8 1 0 -0.058042 1.128648 -1.883916 9 1 0 -0.265302 1.292655 1.153636 10 1 0 -0.273315 -1.115572 1.154662 11 1 0 0.272339 -2.398248 -0.818844 12 1 0 -0.118981 -1.000860 -1.888010 13 1 0 2.544176 -1.301478 -0.766747 14 1 0 2.106334 -0.902962 -2.474028 15 1 0 2.347949 1.472805 -1.974973 16 1 0 2.525843 1.098058 -0.213252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373096 0.000000 3 C 2.410291 1.392226 0.000000 4 C 2.830935 2.416649 1.371831 0.000000 5 C 2.913354 3.176128 2.875891 2.216820 0.000000 6 C 2.169798 2.768619 3.099335 2.962373 1.376923 7 H 1.074416 2.123390 3.376744 3.900132 3.694302 8 H 1.071770 2.127380 2.724619 2.659318 2.823084 9 H 2.113964 1.074427 2.124762 3.362492 4.012658 10 H 3.354346 2.121382 1.074668 2.110653 3.594630 11 H 3.894819 3.375549 2.117055 1.074363 2.685501 12 H 2.698451 2.755173 2.134994 1.069663 2.345154 13 H 3.666896 3.576552 2.996380 2.413800 1.069477 14 H 3.455481 3.916219 3.552287 2.557199 1.074752 15 H 2.422110 3.422150 3.951521 3.733054 2.129411 16 H 2.481500 2.769886 3.246765 3.481605 2.119217 6 7 8 9 10 6 C 0.000000 7 H 2.635600 0.000000 8 H 2.394600 1.806105 0.000000 9 H 3.435072 2.430140 3.049028 0.000000 10 H 3.888011 4.221651 3.783625 2.408240 0.000000 11 H 3.725141 4.958349 3.698989 4.219300 2.416137 12 H 3.002962 3.734784 2.130383 3.812247 3.048742 13 H 2.137633 4.467575 3.731637 4.279084 3.415351 14 H 2.116547 4.233715 3.026581 4.858532 4.344573 15 H 1.073621 2.581884 2.432185 4.080408 4.833770 16 H 1.070317 2.737327 3.077095 3.113958 3.821861 11 12 13 14 15 11 H 0.000000 12 H 1.802482 0.000000 13 H 2.523264 2.905169 0.000000 14 H 2.887741 2.303264 1.807023 0.000000 15 H 4.542008 3.494614 3.032319 2.439611 0.000000 16 H 4.203471 3.769001 2.462613 3.048144 1.809902 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 0.380294 1.389189 0.537599 2 6 0 1.289514 0.720209 -0.244180 3 6 0 1.309470 -0.670722 -0.300794 4 6 0 0.440122 -1.439111 0.431143 5 6 0 -1.561755 -0.674994 -0.137105 6 6 0 -1.477396 0.685040 -0.334860 7 1 0 0.299403 2.458305 0.468200 8 1 0 0.063097 0.977556 1.474954 9 1 0 1.845227 1.269346 -0.981760 10 1 0 1.874046 -1.136387 -1.087764 11 1 0 0.377995 -2.494050 0.237492 12 1 0 0.131623 -1.150851 1.413952 13 1 0 -1.531621 -1.358759 -0.958895 14 1 0 -2.067365 -1.041727 0.737513 15 1 0 -2.029392 1.357060 0.294704 16 1 0 -1.244507 1.061842 -1.309212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4638730 3.6460819 2.3625051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8686297556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000800 -0.003242 -0.006210 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724167. 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) = -231.601445188 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.002710707 -0.000236567 -0.001639299 2 6 -0.001392034 -0.002971720 0.000819490 3 6 0.000411849 0.002223859 0.001742759 4 6 0.002191703 -0.000143987 -0.003773822 5 6 -0.002440310 -0.004225977 0.001312693 6 6 -0.003781223 0.003175551 0.001310050 7 1 -0.000420846 0.000122663 0.000131038 8 1 0.000627352 0.000353593 -0.000027715 9 1 0.000211658 -0.000042998 0.000028402 10 1 0.000511947 -0.000054334 -0.000012737 11 1 -0.000586518 -0.000180326 -0.000603223 12 1 -0.002111588 0.001121002 -0.000223579 13 1 0.001685355 0.001321930 0.001561360 14 1 0.000430378 -0.000671172 0.000337595 15 1 -0.000897409 -0.000303724 -0.000515971 16 1 0.002848979 0.000512208 -0.000447041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225977 RMS 0.001616649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238339 RMS 0.000481193 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01789 0.00795 0.01871 0.02031 0.02532 Eigenvalues --- 0.02891 0.03076 0.03743 0.03867 0.04146 Eigenvalues --- 0.04361 0.04855 0.04995 0.05124 0.05541 Eigenvalues --- 0.06097 0.06300 0.07170 0.07387 0.07657 Eigenvalues --- 0.07993 0.08444 0.09538 0.09629 0.11953 Eigenvalues --- 0.12203 0.15424 0.16401 0.30340 0.31462 Eigenvalues --- 0.31825 0.33408 0.33706 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35207 0.35930 0.37376 Eigenvalues --- 0.39414 0.452671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30340 0.25583 0.24803 0.21403 0.20079 D60 D7 D67 D56 D6 1 0.18179 -0.16005 -0.15858 0.15790 -0.15631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03341 -0.07002 -0.00089 -0.01789 2 R2 -0.05634 0.30340 0.00203 0.00795 3 R3 -0.00452 0.00014 -0.00002 0.01871 4 R4 -0.00500 -0.00258 0.00069 0.02031 5 R5 -0.04200 0.06537 -0.00003 0.02532 6 R6 -0.00714 0.00004 -0.00013 0.02891 7 R7 0.41087 0.01474 0.00006 0.03076 8 R8 0.02780 -0.06793 0.00032 0.03743 9 R9 -0.00703 -0.00108 -0.00016 0.03867 10 R10 -0.02035 0.24803 -0.00014 0.04146 11 R11 -0.00434 -0.00020 0.00026 0.04361 12 R12 -0.01555 0.00227 0.00047 0.04855 13 R13 0.19210 0.09346 -0.00093 0.04995 14 R14 0.04384 -0.07349 -0.00046 0.05124 15 R15 0.11403 0.07668 -0.00009 0.05541 16 R16 -0.01606 0.00183 -0.00010 0.06097 17 R17 0.00112 -0.00368 0.00009 0.06300 18 R18 -0.00611 0.00060 -0.00021 0.07170 19 R19 0.00161 0.00005 0.00019 0.07387 20 R20 0.23382 0.00941 0.00018 0.07657 21 R21 0.14707 0.06120 0.00069 0.07993 22 A1 0.12623 -0.04667 -0.00094 0.08444 23 A2 -0.01067 0.03504 -0.00086 0.09538 24 A3 -0.03996 -0.00197 -0.00243 0.09629 25 A4 -0.06190 -0.00517 -0.00025 0.11953 26 A5 0.06717 -0.06813 -0.00156 0.12203 27 A6 -0.01057 0.01889 -0.00004 0.15424 28 A7 -0.02249 0.00046 0.00075 0.16401 29 A8 -0.00249 -0.00624 0.00041 0.30340 30 A9 -0.10238 0.05035 0.00005 0.31462 31 A10 0.01419 0.00489 0.00066 0.31825 32 A11 -0.00398 0.00511 0.00009 0.33408 33 A12 0.05642 -0.06185 0.00040 0.33706 34 A13 -0.01785 -0.00366 0.00011 0.34364 35 A14 0.01169 0.00266 0.00013 0.34541 36 A15 -0.00370 -0.00168 0.00004 0.34851 37 A16 0.11106 -0.04046 0.00004 0.34853 38 A17 -0.01066 0.02825 0.00137 0.35207 39 A18 -0.04145 0.00408 0.00004 0.35930 40 A19 0.14102 -0.08696 0.00010 0.37376 41 A20 -0.05075 -0.00500 0.00319 0.39414 42 A21 0.07249 -0.07654 -0.00118 0.45267 43 A22 -0.00805 0.01891 0.000001000.00000 44 A23 -0.05076 0.03981 0.000001000.00000 45 A24 0.03849 -0.05658 0.000001000.00000 46 A25 -0.00325 -0.02924 0.000001000.00000 47 A26 0.11691 -0.06996 0.000001000.00000 48 A27 0.02844 -0.05189 0.000001000.00000 49 A28 0.01994 -0.07813 0.000001000.00000 50 A29 -0.02436 0.02032 0.000001000.00000 51 A30 -0.01539 0.03274 0.000001000.00000 52 A31 0.08913 -0.04956 0.000001000.00000 53 A32 -0.02184 0.01242 0.000001000.00000 54 A33 -0.03042 0.01296 0.000001000.00000 55 A34 0.08934 -0.08253 0.000001000.00000 56 A35 0.08139 -0.07618 0.000001000.00000 57 A36 -0.01520 0.04400 0.000001000.00000 58 A37 -0.01507 0.01940 0.000001000.00000 59 A38 -0.03170 -0.00076 0.000001000.00000 60 A39 -0.05093 0.05774 0.000001000.00000 61 A40 -0.05988 0.08937 0.000001000.00000 62 A41 -0.05215 0.04172 0.000001000.00000 63 A42 -0.09503 0.08131 0.000001000.00000 64 A43 -0.06968 0.06859 0.000001000.00000 65 A44 -0.07853 0.05705 0.000001000.00000 66 D1 0.05746 -0.04714 0.000001000.00000 67 D2 0.00662 -0.05088 0.000001000.00000 68 D3 0.05060 -0.02348 0.000001000.00000 69 D4 -0.00023 -0.02721 0.000001000.00000 70 D5 -0.01169 0.01760 0.000001000.00000 71 D6 0.20394 -0.15631 0.000001000.00000 72 D7 0.15311 -0.16005 0.000001000.00000 73 D8 0.14165 -0.11524 0.000001000.00000 74 D9 -0.02290 -0.02126 0.000001000.00000 75 D10 -0.01052 -0.00367 0.000001000.00000 76 D11 -0.03313 -0.01294 0.000001000.00000 77 D12 -0.00612 -0.00413 0.000001000.00000 78 D13 0.00626 0.01346 0.000001000.00000 79 D14 -0.01636 0.00419 0.000001000.00000 80 D15 -0.00523 -0.00219 0.000001000.00000 81 D16 0.00716 0.01539 0.000001000.00000 82 D17 -0.01546 0.00613 0.000001000.00000 83 D18 -0.16581 0.09857 0.000001000.00000 84 D19 -0.02056 -0.03214 0.000001000.00000 85 D20 -0.00464 0.01920 0.000001000.00000 86 D21 -0.05464 0.00551 0.000001000.00000 87 D22 0.04805 0.02437 0.000001000.00000 88 D23 -0.00194 0.01068 0.000001000.00000 89 D24 0.11505 -0.04344 0.000001000.00000 90 D25 0.06506 -0.05713 0.000001000.00000 91 D26 0.03909 -0.06398 0.000001000.00000 92 D27 0.03257 -0.07437 0.000001000.00000 93 D28 0.05908 -0.08208 0.000001000.00000 94 D29 -0.08605 0.08511 0.000001000.00000 95 D30 -0.07411 0.06413 0.000001000.00000 96 D31 -0.23070 0.20079 0.000001000.00000 97 D32 -0.09187 0.06131 0.000001000.00000 98 D33 -0.03764 0.09834 0.000001000.00000 99 D34 -0.02570 0.07736 0.000001000.00000 100 D35 -0.18229 0.21403 0.000001000.00000 101 D36 -0.04346 0.07454 0.000001000.00000 102 D37 0.07085 -0.11180 0.000001000.00000 103 D38 0.08771 -0.12063 0.000001000.00000 104 D39 0.07565 -0.11378 0.000001000.00000 105 D40 0.05390 -0.12199 0.000001000.00000 106 D41 0.07076 -0.13081 0.000001000.00000 107 D42 0.05870 -0.12396 0.000001000.00000 108 D43 0.04529 -0.12489 0.000001000.00000 109 D44 0.06215 -0.13371 0.000001000.00000 110 D45 0.05009 -0.12687 0.000001000.00000 111 D46 0.17324 -0.09336 0.000001000.00000 112 D47 0.14307 -0.04782 0.000001000.00000 113 D48 0.02374 0.03953 0.000001000.00000 114 D49 -0.00643 0.08507 0.000001000.00000 115 D50 -0.01892 0.06473 0.000001000.00000 116 D51 -0.04909 0.11028 0.000001000.00000 117 D52 0.03070 -0.08573 0.000001000.00000 118 D53 0.05365 -0.12332 0.000001000.00000 119 D54 0.07588 -0.15391 0.000001000.00000 120 D55 -0.01469 0.08386 0.000001000.00000 121 D56 -0.09878 0.15790 0.000001000.00000 122 D57 0.05912 0.00691 0.000001000.00000 123 D58 -0.10713 0.12837 0.000001000.00000 124 D59 0.05076 -0.02262 0.000001000.00000 125 D60 -0.14787 0.18179 0.000001000.00000 126 D61 -0.23196 0.25583 0.000001000.00000 127 D62 -0.07407 0.10484 0.000001000.00000 128 D63 0.01070 0.01581 0.000001000.00000 129 D64 -0.07339 0.08985 0.000001000.00000 130 D65 0.08451 -0.06114 0.000001000.00000 131 D66 0.04395 -0.09073 0.000001000.00000 132 D67 0.09038 -0.15858 0.000001000.00000 133 D68 0.06560 -0.07515 0.000001000.00000 134 D69 -0.02961 0.06922 0.000001000.00000 135 D70 -0.08542 0.08954 0.000001000.00000 136 D71 0.02998 -0.01894 0.000001000.00000 137 D72 -0.11746 0.13039 0.000001000.00000 138 D73 -0.03666 0.01578 0.000001000.00000 139 D74 0.10965 -0.13921 0.000001000.00000 140 D75 -0.04873 0.07639 0.000001000.00000 RFO step: Lambda0=4.376420586D-05 Lambda=-6.78370511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01564054 RMS(Int)= 0.00026079 Iteration 2 RMS(Cart)= 0.00024067 RMS(Int)= 0.00011631 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59478 0.00140 0.00000 0.00291 0.00294 2.59772 R2 4.10032 -0.00143 0.00000 0.00195 0.00163 4.10195 R3 2.03035 0.00008 0.00000 0.00030 0.00030 2.03065 R4 2.02535 -0.00022 0.00000 0.00060 0.00056 2.02591 R5 2.63093 -0.00176 0.00000 -0.00004 0.00000 2.63092 R6 2.03037 -0.00001 0.00000 -0.00006 -0.00006 2.03031 R7 5.23433 0.00028 0.00000 0.08666 0.08666 5.32098 R8 2.59238 0.00149 0.00000 -0.00039 -0.00039 2.59200 R9 2.03083 -0.00002 0.00000 -0.00003 -0.00003 2.03080 R10 4.18918 -0.00124 0.00000 0.01173 0.01159 4.20078 R11 2.03025 0.00005 0.00000 0.00021 0.00021 2.03046 R12 2.02137 0.00014 0.00000 0.00083 0.00086 2.02223 R13 4.56142 0.00034 0.00000 0.05708 0.05710 4.61853 R14 2.60201 0.00224 0.00000 0.00442 0.00439 2.60639 R15 4.43170 0.00029 0.00000 0.03472 0.03467 4.46637 R16 2.02102 0.00018 0.00000 0.00160 0.00166 2.02268 R17 2.03099 0.00003 0.00000 0.00032 0.00037 2.03135 R18 2.02885 0.00028 0.00000 0.00151 0.00150 2.03035 R19 2.02261 0.00030 0.00000 0.00189 0.00205 2.02466 R20 4.59616 -0.00087 0.00000 -0.00027 -0.00006 4.59611 R21 4.35254 -0.00015 0.00000 0.02969 0.02980 4.38234 A1 1.75166 -0.00018 0.00000 0.00865 0.00861 1.76027 A2 2.09195 0.00011 0.00000 -0.00184 -0.00179 2.09016 A3 2.10227 -0.00016 0.00000 -0.00307 -0.00310 2.09917 A4 1.80543 0.00013 0.00000 -0.00168 -0.00178 1.80366 A5 1.54443 0.00026 0.00000 0.00464 0.00466 1.54909 A6 2.00026 -0.00004 0.00000 -0.00039 -0.00044 1.99982 A7 2.11694 -0.00004 0.00000 0.00199 0.00192 2.11887 A8 2.07639 -0.00002 0.00000 -0.00137 -0.00133 2.07506 A9 1.10744 -0.00017 0.00000 -0.01765 -0.01769 1.08975 A10 2.06609 0.00007 0.00000 -0.00127 -0.00127 2.06482 A11 1.69179 0.00038 0.00000 0.01199 0.01171 1.70350 A12 1.71750 -0.00021 0.00000 0.00322 0.00343 1.72093 A13 2.12800 0.00031 0.00000 0.00104 0.00089 2.12889 A14 2.06033 -0.00001 0.00000 0.00030 0.00036 2.06069 A15 2.07251 -0.00027 0.00000 -0.00142 -0.00135 2.07116 A16 1.81567 -0.00048 0.00000 -0.00528 -0.00539 1.81028 A17 2.08342 -0.00001 0.00000 0.00100 0.00100 2.08442 A18 2.12005 -0.00003 0.00000 -0.00085 -0.00082 2.11923 A19 1.76375 -0.00070 0.00000 -0.01577 -0.01569 1.74806 A20 1.81320 0.00003 0.00000 -0.00697 -0.00699 1.80621 A21 1.45271 0.00071 0.00000 0.01264 0.01268 1.46539 A22 1.99714 -0.00005 0.00000 0.00004 0.00004 1.99718 A23 1.45217 0.00012 0.00000 0.00351 0.00355 1.45572 A24 1.85934 0.00083 0.00000 0.01315 0.01295 1.87228 A25 1.89859 -0.00005 0.00000 0.00179 0.00155 1.90014 A26 1.52192 0.00074 0.00000 0.02477 0.02492 1.54684 A27 1.66957 -0.00029 0.00000 -0.01098 -0.01102 1.65855 A28 1.82469 -0.00022 0.00000 -0.01182 -0.01193 1.81276 A29 2.11697 -0.00037 0.00000 -0.00277 -0.00288 2.11409 A30 2.07458 0.00013 0.00000 -0.00115 -0.00112 2.07345 A31 1.93707 0.00087 0.00000 0.02719 0.02720 1.96427 A32 2.00469 0.00008 0.00000 -0.00290 -0.00290 2.00179 A33 1.89151 -0.00012 0.00000 0.00563 0.00526 1.89677 A34 1.57207 0.00001 0.00000 0.00939 0.00953 1.58160 A35 1.63635 0.00058 0.00000 0.01532 0.01547 1.65182 A36 2.09733 -0.00003 0.00000 -0.00447 -0.00456 2.09278 A37 2.08496 -0.00012 0.00000 -0.00017 -0.00027 2.08469 A38 2.01012 -0.00005 0.00000 -0.00938 -0.00966 2.00046 A39 1.33901 -0.00016 0.00000 0.00990 0.00978 1.34880 A40 1.21882 -0.00076 0.00000 -0.00963 -0.00967 1.20915 A41 1.58907 -0.00085 0.00000 -0.01964 -0.01972 1.56935 A42 1.16124 -0.00077 0.00000 -0.01959 -0.01967 1.14157 A43 1.31248 -0.00008 0.00000 0.00525 0.00502 1.31750 A44 1.37516 -0.00053 0.00000 -0.03008 -0.03018 1.34498 D1 -1.04523 -0.00028 0.00000 0.00491 0.00496 -1.04028 D2 1.86011 -0.00023 0.00000 0.00156 0.00148 1.86159 D3 -3.00313 -0.00036 0.00000 0.00176 0.00194 -3.00119 D4 -0.09778 -0.00031 0.00000 -0.00159 -0.00154 -0.09932 D5 -1.57864 0.00005 0.00000 0.00417 0.00400 -1.57464 D6 0.60206 -0.00011 0.00000 0.01490 0.01493 0.61698 D7 -2.77578 -0.00007 0.00000 0.01156 0.01145 -2.76434 D8 2.02654 0.00029 0.00000 0.01732 0.01698 2.04353 D9 1.10941 -0.00021 0.00000 -0.03575 -0.03574 1.07367 D10 -3.04441 -0.00027 0.00000 -0.03568 -0.03571 -3.08012 D11 -1.03319 -0.00030 0.00000 -0.04390 -0.04398 -1.07716 D12 -3.00363 -0.00012 0.00000 -0.03483 -0.03482 -3.03844 D13 -0.87427 -0.00018 0.00000 -0.03477 -0.03478 -0.90905 D14 1.13696 -0.00021 0.00000 -0.04299 -0.04305 1.09391 D15 -0.99722 -0.00008 0.00000 -0.03421 -0.03425 -1.03147 D16 1.13214 -0.00014 0.00000 -0.03414 -0.03421 1.09792 D17 -3.13982 -0.00017 0.00000 -0.04236 -0.04248 3.10088 D18 -2.18837 -0.00006 0.00000 -0.00463 -0.00431 -2.19268 D19 1.39388 0.00013 0.00000 0.00818 0.00834 1.40222 D20 -0.01632 -0.00022 0.00000 -0.00058 -0.00063 -0.01695 D21 2.89680 -0.00010 0.00000 -0.00122 -0.00135 2.89545 D22 -2.92302 -0.00026 0.00000 0.00276 0.00284 -2.92018 D23 -0.00990 -0.00014 0.00000 0.00213 0.00212 -0.00778 D24 -1.11700 -0.00026 0.00000 0.01320 0.01338 -1.10363 D25 1.79611 -0.00014 0.00000 0.01257 0.01266 1.80877 D26 -0.85209 0.00004 0.00000 -0.02548 -0.02539 -0.87748 D27 1.27041 -0.00017 0.00000 -0.02646 -0.02640 1.24401 D28 -2.91611 -0.00006 0.00000 -0.02415 -0.02402 -2.94013 D29 0.95577 0.00051 0.00000 0.00642 0.00637 0.96214 D30 2.96503 0.00020 0.00000 -0.00579 -0.00590 2.95913 D31 -0.62560 -0.00004 0.00000 -0.00528 -0.00532 -0.63092 D32 1.42265 0.00045 0.00000 -0.00125 -0.00144 1.42121 D33 -1.95581 0.00035 0.00000 0.00684 0.00688 -1.94893 D34 0.05345 0.00004 0.00000 -0.00537 -0.00540 0.04806 D35 2.74600 -0.00020 0.00000 -0.00486 -0.00481 2.74119 D36 -1.48893 0.00029 0.00000 -0.00083 -0.00093 -1.48986 D37 -0.62150 -0.00049 0.00000 -0.03375 -0.03381 -0.65532 D38 1.51103 -0.00062 0.00000 -0.02724 -0.02715 1.48388 D39 -2.76998 -0.00048 0.00000 -0.02791 -0.02795 -2.79792 D40 -2.81418 -0.00026 0.00000 -0.02896 -0.02905 -2.84323 D41 -0.68165 -0.00040 0.00000 -0.02244 -0.02238 -0.70403 D42 1.32053 -0.00025 0.00000 -0.02312 -0.02318 1.29735 D43 1.48707 -0.00037 0.00000 -0.03190 -0.03195 1.45512 D44 -2.66359 -0.00050 0.00000 -0.02539 -0.02528 -2.68887 D45 -0.66141 -0.00036 0.00000 -0.02606 -0.02608 -0.68748 D46 1.78608 -0.00013 0.00000 0.00138 0.00129 1.78737 D47 2.07535 0.00003 0.00000 0.00958 0.00940 2.08476 D48 -1.78401 -0.00035 0.00000 0.00211 0.00210 -1.78191 D49 -1.49473 -0.00020 0.00000 0.01031 0.01020 -1.48452 D50 -0.21398 0.00015 0.00000 0.01208 0.01205 -0.20193 D51 0.07530 0.00030 0.00000 0.02028 0.02016 0.09546 D52 -1.73378 -0.00033 0.00000 -0.02062 -0.02057 -1.75435 D53 2.47796 -0.00036 0.00000 -0.02265 -0.02261 2.45535 D54 0.49668 -0.00035 0.00000 -0.02363 -0.02370 0.47298 D55 -0.27033 0.00038 0.00000 0.03815 0.03822 -0.23212 D56 -2.03702 0.00046 0.00000 0.02480 0.02500 -2.01202 D57 1.57064 0.00095 0.00000 0.06109 0.06114 1.63178 D58 -1.55192 0.00046 0.00000 0.01865 0.01864 -1.53328 D59 2.05574 0.00095 0.00000 0.05494 0.05478 2.11052 D60 -1.98798 -0.00036 0.00000 0.00725 0.00728 -1.98069 D61 2.52852 -0.00027 0.00000 -0.00611 -0.00593 2.52259 D62 -0.14700 0.00022 0.00000 0.03018 0.03021 -0.11680 D63 1.61185 0.00004 0.00000 0.02493 0.02482 1.63667 D64 -0.15484 0.00013 0.00000 0.01157 0.01160 -0.14324 D65 -2.83036 0.00062 0.00000 0.04786 0.04774 -2.78262 D66 -1.79628 -0.00031 0.00000 -0.02771 -0.02764 -1.82393 D67 0.51450 -0.00034 0.00000 -0.02112 -0.02127 0.49323 D68 1.92568 0.00035 0.00000 0.01725 0.01710 1.94278 D69 -0.22505 0.00013 0.00000 0.01019 0.01016 -0.21490 D70 -1.65705 -0.00002 0.00000 0.00066 0.00067 -1.65638 D71 1.51965 -0.00017 0.00000 0.01915 0.01900 1.53865 D72 -2.06902 -0.00066 0.00000 -0.01337 -0.01316 -2.08217 D73 -1.54106 0.00019 0.00000 -0.00940 -0.00937 -1.55043 D74 2.04423 0.00065 0.00000 0.02403 0.02378 2.06801 D75 1.03141 -0.00027 0.00000 -0.03190 -0.03203 0.99938 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.061284 0.001800 NO RMS Displacement 0.015638 0.001200 NO Predicted change in Energy=-3.372554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176197 1.498442 -0.894538 2 6 0 -0.197948 0.777517 0.214495 3 6 0 -0.212098 -0.614595 0.203926 4 6 0 0.125536 -1.335982 -0.912749 5 6 0 2.151792 -0.584419 -1.433298 6 6 0 2.200325 0.772396 -1.190370 7 1 0 0.302883 2.562975 -0.820881 8 1 0 -0.069023 1.145408 -1.876655 9 1 0 -0.268040 1.280533 1.161272 10 1 0 -0.285334 -1.126700 1.145873 11 1 0 0.265200 -2.398329 -0.832694 12 1 0 -0.129397 -0.995870 -1.894829 13 1 0 2.562747 -1.286190 -0.737384 14 1 0 2.120771 -0.927414 -2.451581 15 1 0 2.339502 1.457978 -2.005832 16 1 0 2.558273 1.125584 -0.244308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374653 0.000000 3 C 2.412949 1.392225 0.000000 4 C 2.834936 2.417065 1.371626 0.000000 5 C 2.920882 3.176692 2.875655 2.222956 0.000000 6 C 2.170658 2.779458 3.112490 2.971041 1.379245 7 H 1.074572 2.123839 3.378222 3.904069 3.701298 8 H 1.072064 2.127176 2.728901 2.669132 2.849717 9 H 2.114518 1.074395 2.123948 3.361937 4.008171 10 H 3.356733 2.121590 1.074653 2.109630 3.589677 11 H 3.898277 3.375961 2.117570 1.074474 2.685186 12 H 2.704730 2.756602 2.134709 1.070116 2.363499 13 H 3.670762 3.575808 3.006138 2.444019 1.070357 14 H 3.477144 3.923164 3.548500 2.552625 1.074945 15 H 2.432386 3.439700 3.960966 3.728631 2.129417 16 H 2.497220 2.815742 3.302134 3.524816 2.122035 6 7 8 9 10 6 C 0.000000 7 H 2.634954 0.000000 8 H 2.400014 1.806231 0.000000 9 H 3.446919 2.428897 3.047437 0.000000 10 H 3.904242 4.222300 3.787472 2.407345 0.000000 11 H 3.731774 4.961461 3.709397 4.218326 2.415545 12 H 3.008427 3.742407 2.142206 3.813265 3.047507 13 H 2.138767 4.464306 3.759896 4.266886 3.418137 14 H 2.118097 4.259896 3.069581 4.861498 4.332520 15 H 1.074417 2.602488 2.432155 4.106253 4.848048 16 H 1.071402 2.735929 3.093159 3.160334 3.884776 11 12 13 14 15 11 H 0.000000 12 H 1.802977 0.000000 13 H 2.554341 2.944759 0.000000 14 H 2.868367 2.319034 1.806249 0.000000 15 H 4.533220 3.482694 3.031379 2.436520 0.000000 16 H 4.245273 3.801099 2.461666 3.046024 1.805911 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 0.366383 1.398314 0.529509 2 6 0 1.282596 0.733849 -0.250689 3 6 0 1.320187 -0.656990 -0.300132 4 6 0 0.463252 -1.433471 0.437498 5 6 0 -1.551156 -0.698183 -0.148201 6 6 0 -1.495355 0.669685 -0.315943 7 1 0 0.273413 2.465957 0.450769 8 1 0 0.067878 0.993279 1.476167 9 1 0 1.827587 1.284986 -0.994704 10 1 0 1.887991 -1.119853 -1.086411 11 1 0 0.410093 -2.489387 0.245899 12 1 0 0.157554 -1.146365 1.422012 13 1 0 -1.520264 -1.360421 -0.988529 14 1 0 -2.051164 -1.093825 0.717228 15 1 0 -2.056819 1.312749 0.336437 16 1 0 -1.311710 1.073658 -1.291126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4536698 3.6299680 2.3514764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5269048793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000220 -0.001832 -0.006642 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724167. 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) = -231.601936855 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003271695 -0.001004101 -0.001403215 2 6 -0.000650642 -0.003262177 0.000854434 3 6 0.000297497 0.003367826 0.002258248 4 6 0.004375412 -0.000319948 -0.004654656 5 6 -0.003378433 -0.003834507 0.000968333 6 6 -0.002848023 0.003293154 0.001048973 7 1 -0.000411608 0.000008856 0.000058869 8 1 0.001250111 0.000192771 -0.000091918 9 1 0.000190951 -0.000054547 0.000091842 10 1 0.000556655 0.000114780 0.000126802 11 1 -0.000984250 -0.000132733 -0.000538699 12 1 -0.001308090 0.001257231 -0.000113298 13 1 0.000429857 0.001481435 0.001587497 14 1 -0.000006660 -0.000530361 0.000483501 15 1 -0.001664643 -0.000643545 -0.000441102 16 1 0.000880169 0.000065865 -0.000235611 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654656 RMS 0.001746479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002847033 RMS 0.000541458 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01753 0.00336 0.01867 0.02105 0.02524 Eigenvalues --- 0.02872 0.03100 0.03748 0.03872 0.04179 Eigenvalues --- 0.04333 0.04908 0.05015 0.05132 0.05534 Eigenvalues --- 0.06048 0.06228 0.07147 0.07364 0.07640 Eigenvalues --- 0.07996 0.08457 0.09555 0.09639 0.12008 Eigenvalues --- 0.12198 0.15424 0.16421 0.30279 0.31467 Eigenvalues --- 0.31951 0.33453 0.33655 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35230 0.35917 0.37410 Eigenvalues --- 0.39321 0.452671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30299 0.26513 0.23838 0.22369 0.21157 D60 D6 D7 D74 D67 1 0.17609 -0.17602 -0.17591 -0.16272 -0.14493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03397 -0.07221 -0.00153 -0.01753 2 R2 -0.05734 0.30299 0.00172 0.00336 3 R3 -0.00422 0.00013 0.00005 0.01867 4 R4 -0.00461 -0.00360 0.00004 0.02105 5 R5 -0.04149 0.06566 0.00008 0.02524 6 R6 -0.00689 0.00004 -0.00003 0.02872 7 R7 0.41935 -0.06863 0.00016 0.03100 8 R8 0.02741 -0.06791 -0.00026 0.03748 9 R9 -0.00678 -0.00115 -0.00013 0.03872 10 R10 -0.01797 0.23838 -0.00030 0.04179 11 R11 -0.00406 -0.00020 0.00036 0.04333 12 R12 -0.01521 0.00164 0.00057 0.04908 13 R13 0.19882 0.04258 -0.00079 0.05015 14 R14 0.04458 -0.07561 -0.00066 0.05132 15 R15 0.11959 0.04510 -0.00011 0.05534 16 R16 -0.01487 0.00045 0.00000 0.06048 17 R17 0.00091 -0.00399 -0.00004 0.06228 18 R18 -0.00563 -0.00033 -0.00046 0.07147 19 R19 0.00290 -0.00172 0.00015 0.07364 20 R20 0.22762 0.00246 0.00026 0.07640 21 R21 0.14954 0.03308 -0.00067 0.07996 22 A1 0.12585 -0.05800 -0.00104 0.08457 23 A2 -0.01131 0.03881 -0.00301 0.09555 24 A3 -0.04107 0.00115 -0.00171 0.09639 25 A4 -0.06056 -0.00122 -0.00013 0.12008 26 A5 0.06693 -0.07427 -0.00105 0.12198 27 A6 -0.01078 0.01975 -0.00036 0.15424 28 A7 -0.02111 -0.00082 0.00115 0.16421 29 A8 -0.00268 -0.00602 0.00023 0.30279 30 A9 -0.10409 0.06826 0.00011 0.31467 31 A10 0.01312 0.00668 0.00042 0.31951 32 A11 -0.00188 -0.00496 -0.00021 0.33453 33 A12 0.05726 -0.06708 0.00022 0.33655 34 A13 -0.01614 -0.00423 0.00001 0.34364 35 A14 0.01115 0.00320 0.00001 0.34541 36 A15 -0.00449 -0.00146 0.00009 0.34851 37 A16 0.10746 -0.03913 0.00006 0.34853 38 A17 -0.01029 0.02755 0.00082 0.35230 39 A18 -0.04157 0.00592 -0.00062 0.35917 40 A19 0.13546 -0.07729 -0.00009 0.37410 41 A20 -0.05073 0.00278 0.00318 0.39321 42 A21 0.07456 -0.08900 -0.00247 0.45267 43 A22 -0.00730 0.01900 0.000001000.00000 44 A23 -0.04912 0.03868 0.000001000.00000 45 A24 0.04103 -0.06915 0.000001000.00000 46 A25 -0.00191 -0.03156 0.000001000.00000 47 A26 0.12025 -0.09348 0.000001000.00000 48 A27 0.02577 -0.04396 0.000001000.00000 49 A28 0.01863 -0.06845 0.000001000.00000 50 A29 -0.02637 0.02400 0.000001000.00000 51 A30 -0.01604 0.03562 0.000001000.00000 52 A31 0.09355 -0.07514 0.000001000.00000 53 A32 -0.02243 0.01650 0.000001000.00000 54 A33 -0.02825 0.00751 0.000001000.00000 55 A34 0.09026 -0.09455 0.000001000.00000 56 A35 0.08386 -0.08993 0.000001000.00000 57 A36 -0.01733 0.05069 0.000001000.00000 58 A37 -0.01600 0.02164 0.000001000.00000 59 A38 -0.03577 0.01015 0.000001000.00000 60 A39 -0.04805 0.05008 0.000001000.00000 61 A40 -0.06124 0.09843 0.000001000.00000 62 A41 -0.05436 0.05781 0.000001000.00000 63 A42 -0.09711 0.09895 0.000001000.00000 64 A43 -0.06763 0.06595 0.000001000.00000 65 A44 -0.08337 0.08346 0.000001000.00000 66 D1 0.05885 -0.05348 0.000001000.00000 67 D2 0.00917 -0.05336 0.000001000.00000 68 D3 0.05085 -0.02872 0.000001000.00000 69 D4 0.00118 -0.02861 0.000001000.00000 70 D5 -0.01074 0.01250 0.000001000.00000 71 D6 0.20389 -0.17602 0.000001000.00000 72 D7 0.15421 -0.17591 0.000001000.00000 73 D8 0.14230 -0.13480 0.000001000.00000 74 D9 -0.03126 0.01086 0.000001000.00000 75 D10 -0.01970 0.02891 0.000001000.00000 76 D11 -0.04297 0.02574 0.000001000.00000 77 D12 -0.01492 0.02882 0.000001000.00000 78 D13 -0.00336 0.04687 0.000001000.00000 79 D14 -0.02663 0.04370 0.000001000.00000 80 D15 -0.01444 0.03040 0.000001000.00000 81 D16 -0.00289 0.04846 0.000001000.00000 82 D17 -0.02616 0.04528 0.000001000.00000 83 D18 -0.16243 0.10517 0.000001000.00000 84 D19 -0.01728 -0.04023 0.000001000.00000 85 D20 -0.00460 0.01820 0.000001000.00000 86 D21 -0.05269 0.00557 0.000001000.00000 87 D22 0.04685 0.01977 0.000001000.00000 88 D23 -0.00124 0.00714 0.000001000.00000 89 D24 0.11620 -0.05968 0.000001000.00000 90 D25 0.06811 -0.07231 0.000001000.00000 91 D26 0.03265 -0.04397 0.000001000.00000 92 D27 0.02664 -0.05346 0.000001000.00000 93 D28 0.05371 -0.06405 0.000001000.00000 94 D29 -0.08400 0.08218 0.000001000.00000 95 D30 -0.07494 0.07156 0.000001000.00000 96 D31 -0.22900 0.21157 0.000001000.00000 97 D32 -0.09201 0.06546 0.000001000.00000 98 D33 -0.03760 0.09430 0.000001000.00000 99 D34 -0.02854 0.08368 0.000001000.00000 100 D35 -0.18260 0.22369 0.000001000.00000 101 D36 -0.04560 0.07758 0.000001000.00000 102 D37 0.06282 -0.08368 0.000001000.00000 103 D38 0.08108 -0.10039 0.000001000.00000 104 D39 0.06925 -0.09246 0.000001000.00000 105 D40 0.04805 -0.09784 0.000001000.00000 106 D41 0.06631 -0.11455 0.000001000.00000 107 D42 0.05448 -0.10662 0.000001000.00000 108 D43 0.03898 -0.09818 0.000001000.00000 109 D44 0.05724 -0.11488 0.000001000.00000 110 D45 0.04540 -0.10696 0.000001000.00000 111 D46 0.16978 -0.09931 0.000001000.00000 112 D47 0.14184 -0.06115 0.000001000.00000 113 D48 0.02270 0.03648 0.000001000.00000 114 D49 -0.00524 0.07464 0.000001000.00000 115 D50 -0.01697 0.05505 0.000001000.00000 116 D51 -0.04491 0.09322 0.000001000.00000 117 D52 0.02743 -0.07024 0.000001000.00000 118 D53 0.04934 -0.10627 0.000001000.00000 119 D54 0.07078 -0.13668 0.000001000.00000 120 D55 -0.00705 0.04851 0.000001000.00000 121 D56 -0.09267 0.13755 0.000001000.00000 122 D57 0.07087 -0.04846 0.000001000.00000 123 D58 -0.10164 0.11315 0.000001000.00000 124 D59 0.06189 -0.07286 0.000001000.00000 125 D60 -0.14454 0.17609 0.000001000.00000 126 D61 -0.23015 0.26513 0.000001000.00000 127 D62 -0.06662 0.07912 0.000001000.00000 128 D63 0.01559 -0.00946 0.000001000.00000 129 D64 -0.07003 0.07959 0.000001000.00000 130 D65 0.09350 -0.10643 0.000001000.00000 131 D66 0.03781 -0.06770 0.000001000.00000 132 D67 0.08568 -0.14493 0.000001000.00000 133 D68 0.06902 -0.09215 0.000001000.00000 134 D69 -0.02840 0.06244 0.000001000.00000 135 D70 -0.08327 0.09109 0.000001000.00000 136 D71 0.03407 -0.03951 0.000001000.00000 137 D72 -0.11684 0.14043 0.000001000.00000 138 D73 -0.03857 0.02492 0.000001000.00000 139 D74 0.11194 -0.16272 0.000001000.00000 140 D75 -0.05623 0.10756 0.000001000.00000 RFO step: Lambda0=1.317264144D-04 Lambda=-9.31389181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756988 RMS(Int)= 0.00082240 Iteration 2 RMS(Cart)= 0.00075906 RMS(Int)= 0.00035239 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00035239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59772 0.00108 0.00000 -0.00139 -0.00137 2.59635 R2 4.10195 -0.00205 0.00000 -0.00129 -0.00210 4.09985 R3 2.03065 -0.00004 0.00000 -0.00012 -0.00012 2.03052 R4 2.02591 -0.00011 0.00000 0.00054 0.00045 2.02636 R5 2.63092 -0.00285 0.00000 -0.00310 -0.00294 2.62798 R6 2.03031 0.00004 0.00000 0.00033 0.00033 2.03064 R7 5.32098 -0.00063 0.00000 0.09096 0.09114 5.41212 R8 2.59200 0.00225 0.00000 -0.00002 0.00003 2.59203 R9 2.03080 0.00002 0.00000 0.00006 0.00006 2.03086 R10 4.20078 -0.00185 0.00000 0.01052 0.00985 4.21063 R11 2.03046 -0.00004 0.00000 -0.00015 -0.00015 2.03031 R12 2.02223 0.00012 0.00000 0.00065 0.00085 2.02307 R13 4.61853 -0.00051 0.00000 0.05643 0.05659 4.67512 R14 2.60639 0.00138 0.00000 -0.00178 -0.00193 2.60446 R15 4.46637 -0.00023 0.00000 0.03328 0.03289 4.49925 R16 2.02268 0.00002 0.00000 0.00083 0.00104 2.02372 R17 2.03135 -0.00003 0.00000 -0.00050 -0.00025 2.03110 R18 2.03035 -0.00002 0.00000 0.00052 0.00057 2.03092 R19 2.02466 0.00010 0.00000 0.00173 0.00203 2.02668 R20 4.59611 -0.00143 0.00000 -0.04665 -0.04617 4.54994 R21 4.38234 -0.00057 0.00000 0.02493 0.02538 4.40772 A1 1.76027 0.00007 0.00000 0.00866 0.00852 1.76878 A2 2.09016 -0.00006 0.00000 -0.00444 -0.00427 2.08589 A3 2.09917 -0.00007 0.00000 0.00109 0.00114 2.10031 A4 1.80366 0.00005 0.00000 0.00011 -0.00014 1.80352 A5 1.54909 0.00012 0.00000 -0.00239 -0.00237 1.54672 A6 1.99982 0.00002 0.00000 0.00041 0.00035 2.00017 A7 2.11887 -0.00025 0.00000 0.00129 0.00112 2.11999 A8 2.07506 0.00012 0.00000 -0.00171 -0.00167 2.07339 A9 1.08975 -0.00031 0.00000 -0.02528 -0.02537 1.06438 A10 2.06482 0.00013 0.00000 0.00017 0.00021 2.06503 A11 1.70350 0.00039 0.00000 0.02283 0.02202 1.72553 A12 1.72093 -0.00012 0.00000 0.00090 0.00141 1.72234 A13 2.12889 0.00019 0.00000 -0.00004 -0.00056 2.12833 A14 2.06069 -0.00013 0.00000 0.00001 0.00020 2.06088 A15 2.07116 -0.00002 0.00000 0.00067 0.00093 2.07209 A16 1.81028 -0.00049 0.00000 -0.01602 -0.01637 1.79391 A17 2.08442 -0.00007 0.00000 0.00154 0.00162 2.08604 A18 2.11923 -0.00004 0.00000 0.00001 0.00019 2.11942 A19 1.74806 -0.00073 0.00000 -0.04010 -0.03995 1.70812 A20 1.80621 0.00015 0.00000 -0.00197 -0.00205 1.80416 A21 1.46539 0.00073 0.00000 0.01251 0.01260 1.47799 A22 1.99718 -0.00003 0.00000 0.00150 0.00134 1.99852 A23 1.45572 0.00021 0.00000 0.01771 0.01792 1.47364 A24 1.87228 0.00088 0.00000 0.01930 0.01849 1.89078 A25 1.90014 -0.00006 0.00000 0.00251 0.00166 1.90180 A26 1.54684 0.00062 0.00000 0.02535 0.02582 1.57267 A27 1.65855 -0.00022 0.00000 -0.02249 -0.02264 1.63591 A28 1.81276 -0.00024 0.00000 -0.02574 -0.02615 1.78661 A29 2.11409 -0.00036 0.00000 -0.00393 -0.00385 2.11023 A30 2.07345 0.00008 0.00000 0.00082 0.00097 2.07442 A31 1.96427 0.00080 0.00000 0.03492 0.03468 1.99895 A32 2.00179 0.00015 0.00000 0.00068 0.00067 2.00246 A33 1.89677 -0.00019 0.00000 0.00910 0.00790 1.90467 A34 1.58160 0.00018 0.00000 0.00623 0.00652 1.58812 A35 1.65182 0.00027 0.00000 0.00799 0.00842 1.66024 A36 2.09278 -0.00027 0.00000 -0.00957 -0.00944 2.08334 A37 2.08469 0.00004 0.00000 0.00411 0.00421 2.08890 A38 2.00046 0.00012 0.00000 -0.00628 -0.00657 1.99389 A39 1.34880 -0.00010 0.00000 0.02650 0.02627 1.37507 A40 1.20915 -0.00082 0.00000 -0.00958 -0.00975 1.19940 A41 1.56935 -0.00088 0.00000 -0.02898 -0.02957 1.53978 A42 1.14157 -0.00069 0.00000 -0.01990 -0.02032 1.12125 A43 1.31750 -0.00018 0.00000 0.01840 0.01783 1.33533 A44 1.34498 -0.00019 0.00000 -0.03468 -0.03520 1.30978 D1 -1.04028 -0.00032 0.00000 0.00190 0.00207 -1.03821 D2 1.86159 -0.00028 0.00000 0.00068 0.00047 1.86206 D3 -3.00119 -0.00041 0.00000 -0.00231 -0.00178 -3.00297 D4 -0.09932 -0.00036 0.00000 -0.00353 -0.00339 -0.10271 D5 -1.57464 0.00005 0.00000 0.00961 0.00924 -1.56540 D6 0.61698 -0.00015 0.00000 0.00456 0.00469 0.62168 D7 -2.76434 -0.00011 0.00000 0.00334 0.00309 -2.76125 D8 2.04353 0.00030 0.00000 0.01648 0.01572 2.05925 D9 1.07367 0.00007 0.00000 -0.05894 -0.05897 1.01469 D10 -3.08012 -0.00019 0.00000 -0.06471 -0.06469 3.13837 D11 -1.07716 -0.00004 0.00000 -0.07003 -0.07017 -1.14734 D12 -3.03844 0.00005 0.00000 -0.06016 -0.06015 -3.09859 D13 -0.90905 -0.00021 0.00000 -0.06592 -0.06587 -0.97492 D14 1.09391 -0.00006 0.00000 -0.07125 -0.07135 1.02256 D15 -1.03147 0.00011 0.00000 -0.06032 -0.06040 -1.09186 D16 1.09792 -0.00015 0.00000 -0.06609 -0.06611 1.03181 D17 3.10088 0.00000 0.00000 -0.07141 -0.07160 3.02929 D18 -2.19268 -0.00026 0.00000 0.00421 0.00518 -2.18750 D19 1.40222 0.00000 0.00000 0.01202 0.01258 1.41479 D20 -0.01695 -0.00027 0.00000 0.00132 0.00117 -0.01578 D21 2.89545 -0.00010 0.00000 0.00461 0.00416 2.89961 D22 -2.92018 -0.00032 0.00000 0.00278 0.00302 -2.91716 D23 -0.00778 -0.00014 0.00000 0.00608 0.00601 -0.00177 D24 -1.10363 -0.00019 0.00000 0.01732 0.01781 -1.08582 D25 1.80877 -0.00001 0.00000 0.02061 0.02080 1.82957 D26 -0.87748 0.00023 0.00000 -0.04708 -0.04692 -0.92440 D27 1.24401 -0.00021 0.00000 -0.05359 -0.05355 1.19046 D28 -2.94013 -0.00001 0.00000 -0.04742 -0.04721 -2.98734 D29 0.96214 0.00056 0.00000 0.01781 0.01756 0.97970 D30 2.95913 0.00035 0.00000 0.00443 0.00397 2.96309 D31 -0.63092 -0.00001 0.00000 0.01268 0.01252 -0.61840 D32 1.42121 0.00053 0.00000 0.00605 0.00538 1.42658 D33 -1.94893 0.00039 0.00000 0.01458 0.01465 -1.93429 D34 0.04806 0.00019 0.00000 0.00120 0.00105 0.04910 D35 2.74119 -0.00017 0.00000 0.00944 0.00961 2.75080 D36 -1.48986 0.00036 0.00000 0.00282 0.00246 -1.48741 D37 -0.65532 -0.00048 0.00000 -0.06824 -0.06840 -0.72371 D38 1.48388 -0.00064 0.00000 -0.06210 -0.06187 1.42202 D39 -2.79792 -0.00045 0.00000 -0.05955 -0.05967 -2.85759 D40 -2.84323 -0.00025 0.00000 -0.06157 -0.06179 -2.90502 D41 -0.70403 -0.00041 0.00000 -0.05542 -0.05526 -0.75929 D42 1.29735 -0.00021 0.00000 -0.05288 -0.05306 1.24429 D43 1.45512 -0.00038 0.00000 -0.06584 -0.06591 1.38921 D44 -2.68887 -0.00054 0.00000 -0.05969 -0.05938 -2.74824 D45 -0.68748 -0.00034 0.00000 -0.05714 -0.05718 -0.74467 D46 1.78737 -0.00013 0.00000 -0.01125 -0.01158 1.77579 D47 2.08476 0.00004 0.00000 0.00888 0.00810 2.09286 D48 -1.78191 -0.00049 0.00000 -0.00335 -0.00334 -1.78525 D49 -1.48452 -0.00032 0.00000 0.01678 0.01635 -1.46817 D50 -0.20193 0.00014 0.00000 0.02618 0.02624 -0.17569 D51 0.09546 0.00031 0.00000 0.04631 0.04593 0.14139 D52 -1.75435 -0.00036 0.00000 -0.04677 -0.04671 -1.80107 D53 2.45535 -0.00034 0.00000 -0.05217 -0.05191 2.40345 D54 0.47298 -0.00039 0.00000 -0.05904 -0.05923 0.41375 D55 -0.23212 0.00044 0.00000 0.07113 0.07132 -0.16079 D56 -2.01202 0.00047 0.00000 0.06185 0.06250 -1.94952 D57 1.63178 0.00068 0.00000 0.08967 0.08980 1.72157 D58 -1.53328 0.00052 0.00000 0.05157 0.05142 -1.48185 D59 2.11052 0.00072 0.00000 0.07939 0.07872 2.18925 D60 -1.98069 -0.00013 0.00000 0.03944 0.03954 -1.94115 D61 2.52259 -0.00010 0.00000 0.03015 0.03071 2.55330 D62 -0.11680 0.00010 0.00000 0.05797 0.05801 -0.05879 D63 1.63667 0.00016 0.00000 0.04501 0.04457 1.68124 D64 -0.14324 0.00019 0.00000 0.03573 0.03574 -0.10749 D65 -2.78262 0.00039 0.00000 0.06355 0.06304 -2.71958 D66 -1.82393 -0.00032 0.00000 -0.05744 -0.05712 -1.88105 D67 0.49323 -0.00041 0.00000 -0.05784 -0.05834 0.43490 D68 1.94278 0.00025 0.00000 0.01835 0.01771 1.96049 D69 -0.21490 0.00013 0.00000 0.02489 0.02513 -0.18976 D70 -1.65638 -0.00004 0.00000 0.01310 0.01301 -1.64337 D71 1.53865 -0.00029 0.00000 0.02479 0.02441 1.56306 D72 -2.08217 -0.00049 0.00000 0.00117 0.00156 -2.08062 D73 -1.55043 0.00032 0.00000 -0.00493 -0.00481 -1.55523 D74 2.06801 0.00062 0.00000 0.02260 0.02216 2.09017 D75 0.99938 -0.00030 0.00000 -0.05418 -0.05454 0.94484 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.123004 0.001800 NO RMS Displacement 0.027578 0.001200 NO Predicted change in Energy=-4.735609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177320 1.500788 -0.878940 2 6 0 -0.195403 0.767572 0.221583 3 6 0 -0.217234 -0.622655 0.194225 4 6 0 0.112869 -1.331627 -0.932627 5 6 0 2.160251 -0.587641 -1.401076 6 6 0 2.195481 0.776885 -1.210489 7 1 0 0.307095 2.563525 -0.787765 8 1 0 -0.077325 1.165132 -1.865007 9 1 0 -0.256751 1.259671 1.174879 10 1 0 -0.293014 -1.145896 1.129866 11 1 0 0.243862 -2.396102 -0.868940 12 1 0 -0.133492 -0.972239 -1.910510 13 1 0 2.571925 -1.255655 -0.672293 14 1 0 2.145927 -0.970946 -2.405113 15 1 0 2.308352 1.424994 -2.060333 16 1 0 2.591523 1.175529 -0.297015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373928 0.000000 3 C 2.411714 1.390668 0.000000 4 C 2.833657 2.415341 1.371644 0.000000 5 C 2.926803 3.165238 2.863327 2.228168 0.000000 6 C 2.169547 2.786977 3.122999 2.976626 1.378222 7 H 1.074506 2.120550 3.375051 3.902681 3.706775 8 H 1.072304 2.127405 2.730603 2.671949 2.879964 9 H 2.112990 1.074569 2.122827 3.360510 3.986227 10 H 3.355809 2.120346 1.074685 2.110241 3.568729 11 H 3.897471 3.375060 2.118500 1.074393 2.688168 12 H 2.697518 2.752562 2.135213 1.070565 2.380903 13 H 3.657159 3.542678 2.988469 2.473965 1.070907 14 H 3.509144 3.924768 3.530212 2.536066 1.074811 15 H 2.437772 3.450817 3.956575 3.700112 2.123030 16 H 2.504557 2.863971 3.371038 3.582396 2.124550 6 7 8 9 10 6 C 0.000000 7 H 2.633776 0.000000 8 H 2.396825 1.806579 0.000000 9 H 3.454924 2.422794 3.046643 0.000000 10 H 3.920071 4.218678 3.789015 2.406262 0.000000 11 H 3.740764 4.960694 3.711832 4.218114 2.417949 12 H 2.995593 3.735813 2.138593 3.810019 3.049507 13 H 2.136021 4.441725 3.781706 4.211926 3.386399 14 H 2.117663 4.299953 3.130079 4.854365 4.298269 15 H 1.074719 2.630724 2.407724 4.132032 4.853242 16 H 1.072474 2.717716 3.095392 3.207213 3.968067 11 12 13 14 15 11 H 0.000000 12 H 1.804065 0.000000 13 H 2.599839 2.988777 0.000000 14 H 2.829973 2.332464 1.806986 0.000000 15 H 4.503589 3.425168 3.030182 2.426063 0.000000 16 H 4.312210 3.826484 2.460055 3.041379 1.803250 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 0.347557 1.407770 0.518693 2 6 0 1.267068 0.751384 -0.263187 3 6 0 1.329487 -0.637408 -0.299492 4 6 0 0.492851 -1.421406 0.453364 5 6 0 -1.529651 -0.728195 -0.174072 6 6 0 -1.517809 0.645488 -0.285214 7 1 0 0.239687 2.472971 0.427728 8 1 0 0.067766 1.010772 1.474699 9 1 0 1.793224 1.305211 -1.018920 10 1 0 1.901146 -1.097734 -1.084511 11 1 0 0.458375 -2.480595 0.276586 12 1 0 0.181252 -1.124412 1.433573 13 1 0 -1.475529 -1.350907 -1.043636 14 1 0 -2.022023 -1.176091 0.669834 15 1 0 -2.081867 1.235676 0.413741 16 1 0 -1.399046 1.099314 -1.249650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497737 3.6269850 2.3503496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4773096759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000515 -0.002074 -0.009374 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724195. 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) = -231.602543241 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003372339 -0.000368003 -0.001787539 2 6 -0.000567110 -0.002397194 0.001723577 3 6 -0.000400432 0.002139603 0.002071249 4 6 0.005789562 -0.000036546 -0.003767503 5 6 -0.003879825 -0.005428039 0.000354750 6 6 -0.001089056 0.005189859 0.000320783 7 1 -0.000140185 0.000105994 -0.000351068 8 1 0.001326278 0.000115557 0.000115529 9 1 0.000068264 -0.000186367 0.000033556 10 1 0.000603112 -0.000013049 0.000030290 11 1 -0.001039520 -0.000152320 -0.000488723 12 1 -0.000792438 0.001149506 0.000191596 13 1 -0.000300219 0.001280057 0.001198220 14 1 -0.000256130 -0.000535109 0.000558912 15 1 -0.001620554 -0.000364165 -0.000221176 16 1 -0.001074089 -0.000499782 0.000017547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789562 RMS 0.001865617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119197 RMS 0.000559985 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01655 0.00189 0.01859 0.02118 0.02510 Eigenvalues --- 0.02841 0.03116 0.03747 0.03861 0.04202 Eigenvalues --- 0.04289 0.04952 0.05040 0.05142 0.05532 Eigenvalues --- 0.06001 0.06141 0.07143 0.07369 0.07633 Eigenvalues --- 0.07992 0.08448 0.09451 0.09711 0.12077 Eigenvalues --- 0.12199 0.15439 0.16421 0.30210 0.31421 Eigenvalues --- 0.32161 0.33448 0.33636 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35252 0.35894 0.37504 Eigenvalues --- 0.39189 0.452831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30391 0.25549 0.23211 0.22553 0.21183 D6 D7 D74 D60 D8 1 -0.18423 -0.18328 -0.17518 0.16005 -0.14551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03383 -0.07241 -0.00170 -0.01655 2 R2 -0.05885 0.30391 0.00117 0.00189 3 R3 -0.00418 0.00016 0.00008 0.01859 4 R4 -0.00455 -0.00409 -0.00049 0.02118 5 R5 -0.04274 0.06599 0.00015 0.02510 6 R6 -0.00673 -0.00005 0.00024 0.02841 7 R7 0.43591 -0.11849 0.00023 0.03116 8 R8 0.02743 -0.06700 -0.00011 0.03747 9 R9 -0.00668 -0.00118 -0.00009 0.03861 10 R10 -0.01469 0.23211 -0.00075 0.04202 11 R11 -0.00402 -0.00017 0.00021 0.04289 12 R12 -0.01474 0.00146 0.00056 0.04952 13 R13 0.20928 0.01370 -0.00023 0.05040 14 R14 0.04446 -0.07515 -0.00105 0.05142 15 R15 0.12732 0.02644 -0.00014 0.05532 16 R16 -0.01370 -0.00015 -0.00018 0.06001 17 R17 0.00052 -0.00386 -0.00055 0.06141 18 R18 -0.00567 -0.00064 -0.00048 0.07143 19 R19 0.00431 -0.00321 -0.00006 0.07369 20 R20 0.21549 0.01549 0.00050 0.07633 21 R21 0.15321 0.02024 -0.00055 0.07992 22 A1 0.12790 -0.06408 -0.00094 0.08448 23 A2 -0.01238 0.04285 -0.00332 0.09451 24 A3 -0.04103 0.00024 -0.00008 0.09711 25 A4 -0.06016 -0.00006 -0.00038 0.12077 26 A5 0.06510 -0.07488 -0.00050 0.12199 27 A6 -0.01101 0.01997 -0.00013 0.15439 28 A7 -0.02052 -0.00306 0.00106 0.16421 29 A8 -0.00272 -0.00504 0.00011 0.30210 30 A9 -0.10886 0.08109 -0.00026 0.31421 31 A10 0.01253 0.00807 0.00023 0.32161 32 A11 0.00217 -0.01448 -0.00017 0.33448 33 A12 0.05768 -0.06982 -0.00036 0.33636 34 A13 -0.01490 -0.00484 0.00006 0.34364 35 A14 0.01067 0.00343 0.00012 0.34541 36 A15 -0.00484 -0.00135 0.00006 0.34851 37 A16 0.10308 -0.03414 0.00000 0.34853 38 A17 -0.01044 0.02648 0.00174 0.35252 39 A18 -0.04037 0.00649 0.00003 0.35894 40 A19 0.12664 -0.06340 0.00013 0.37504 41 A20 -0.05050 0.00500 0.00432 0.39189 42 A21 0.07734 -0.09635 -0.00072 0.45283 43 A22 -0.00638 0.01843 0.000001000.00000 44 A23 -0.04559 0.03334 0.000001000.00000 45 A24 0.04572 -0.08000 0.000001000.00000 46 A25 -0.00059 -0.03401 0.000001000.00000 47 A26 0.12536 -0.10724 0.000001000.00000 48 A27 0.02057 -0.03462 0.000001000.00000 49 A28 0.01373 -0.05792 0.000001000.00000 50 A29 -0.02825 0.02671 0.000001000.00000 51 A30 -0.01627 0.03634 0.000001000.00000 52 A31 0.10191 -0.09427 0.000001000.00000 53 A32 -0.02171 0.01729 0.000001000.00000 54 A33 -0.02665 0.00315 0.000001000.00000 55 A34 0.09172 -0.10032 0.000001000.00000 56 A35 0.08618 -0.09508 0.000001000.00000 57 A36 -0.02065 0.05682 0.000001000.00000 58 A37 -0.01590 0.02174 0.000001000.00000 59 A38 -0.03885 0.01608 0.000001000.00000 60 A39 -0.04224 0.03986 0.000001000.00000 61 A40 -0.06313 0.10342 0.000001000.00000 62 A41 -0.05890 0.06877 0.000001000.00000 63 A42 -0.10050 0.10859 0.000001000.00000 64 A43 -0.06447 0.05997 0.000001000.00000 65 A44 -0.09015 0.10072 0.000001000.00000 66 D1 0.05975 -0.05668 0.000001000.00000 67 D2 0.01028 -0.05573 0.000001000.00000 68 D3 0.05057 -0.03137 0.000001000.00000 69 D4 0.00110 -0.03042 0.000001000.00000 70 D5 -0.00867 0.00735 0.000001000.00000 71 D6 0.20400 -0.18423 0.000001000.00000 72 D7 0.15453 -0.18328 0.000001000.00000 73 D8 0.14476 -0.14551 0.000001000.00000 74 D9 -0.04536 0.03842 0.000001000.00000 75 D10 -0.03563 0.05880 0.000001000.00000 76 D11 -0.05979 0.05862 0.000001000.00000 77 D12 -0.02915 0.05856 0.000001000.00000 78 D13 -0.01942 0.07894 0.000001000.00000 79 D14 -0.04358 0.07876 0.000001000.00000 80 D15 -0.02925 0.06041 0.000001000.00000 81 D16 -0.01952 0.08079 0.000001000.00000 82 D17 -0.04368 0.08061 0.000001000.00000 83 D18 -0.15985 0.10268 0.000001000.00000 84 D19 -0.01369 -0.04947 0.000001000.00000 85 D20 -0.00417 0.01593 0.000001000.00000 86 D21 -0.05086 0.00173 0.000001000.00000 87 D22 0.04708 0.01673 0.000001000.00000 88 D23 0.00039 0.00253 0.000001000.00000 89 D24 0.12005 -0.07160 0.000001000.00000 90 D25 0.07336 -0.08581 0.000001000.00000 91 D26 0.02237 -0.02531 0.000001000.00000 92 D27 0.01418 -0.03326 0.000001000.00000 93 D28 0.04356 -0.04768 0.000001000.00000 94 D29 -0.07935 0.07699 0.000001000.00000 95 D30 -0.07376 0.07187 0.000001000.00000 96 D31 -0.22577 0.21183 0.000001000.00000 97 D32 -0.09100 0.06583 0.000001000.00000 98 D33 -0.03429 0.09068 0.000001000.00000 99 D34 -0.02870 0.08557 0.000001000.00000 100 D35 -0.18071 0.22553 0.000001000.00000 101 D36 -0.04594 0.07953 0.000001000.00000 102 D37 0.04562 -0.05531 0.000001000.00000 103 D38 0.06644 -0.07812 0.000001000.00000 104 D39 0.05445 -0.06970 0.000001000.00000 105 D40 0.03342 -0.07185 0.000001000.00000 106 D41 0.05424 -0.09466 0.000001000.00000 107 D42 0.04225 -0.08624 0.000001000.00000 108 D43 0.02325 -0.06973 0.000001000.00000 109 D44 0.04407 -0.09254 0.000001000.00000 110 D45 0.03208 -0.08412 0.000001000.00000 111 D46 0.16635 -0.09810 0.000001000.00000 112 D47 0.14377 -0.07024 0.000001000.00000 113 D48 0.02101 0.03744 0.000001000.00000 114 D49 -0.00158 0.06529 0.000001000.00000 115 D50 -0.01235 0.04479 0.000001000.00000 116 D51 -0.03494 0.07265 0.000001000.00000 117 D52 0.01736 -0.05428 0.000001000.00000 118 D53 0.03703 -0.08669 0.000001000.00000 119 D54 0.05645 -0.11350 0.000001000.00000 120 D55 0.00860 0.01442 0.000001000.00000 121 D56 -0.07817 0.10986 0.000001000.00000 122 D57 0.09081 -0.09264 0.000001000.00000 123 D58 -0.08882 0.08985 0.000001000.00000 124 D59 0.08015 -0.11265 0.000001000.00000 125 D60 -0.13543 0.16005 0.000001000.00000 126 D61 -0.22219 0.25549 0.000001000.00000 127 D62 -0.05321 0.05299 0.000001000.00000 128 D63 0.02563 -0.03304 0.000001000.00000 129 D64 -0.06113 0.06240 0.000001000.00000 130 D65 0.10784 -0.14010 0.000001000.00000 131 D66 0.02333 -0.04309 0.000001000.00000 132 D67 0.07083 -0.12350 0.000001000.00000 133 D68 0.07353 -0.10339 0.000001000.00000 134 D69 -0.02388 0.05381 0.000001000.00000 135 D70 -0.07980 0.08707 0.000001000.00000 136 D71 0.03895 -0.05518 0.000001000.00000 137 D72 -0.11494 0.13761 0.000001000.00000 138 D73 -0.04084 0.02920 0.000001000.00000 139 D74 0.11508 -0.17518 0.000001000.00000 140 D75 -0.06856 0.13374 0.000001000.00000 RFO step: Lambda0=1.722229152D-04 Lambda=-7.82820832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03094660 RMS(Int)= 0.00102840 Iteration 2 RMS(Cart)= 0.00092452 RMS(Int)= 0.00045883 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00045883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59635 0.00203 0.00000 0.00010 0.00006 2.59640 R2 4.09985 -0.00207 0.00000 0.00517 0.00432 4.10417 R3 2.03052 0.00006 0.00000 0.00037 0.00037 2.03090 R4 2.02636 -0.00024 0.00000 -0.00128 -0.00137 2.02499 R5 2.62798 -0.00158 0.00000 0.00287 0.00308 2.63107 R6 2.03064 -0.00006 0.00000 -0.00010 -0.00010 2.03055 R7 5.41212 -0.00090 0.00000 0.05114 0.05153 5.46365 R8 2.59203 0.00212 0.00000 -0.00314 -0.00304 2.58900 R9 2.03086 -0.00001 0.00000 -0.00014 -0.00014 2.03072 R10 4.21063 -0.00198 0.00000 0.00590 0.00481 4.21544 R11 2.03031 0.00000 0.00000 -0.00003 -0.00003 2.03028 R12 2.02307 0.00007 0.00000 -0.00027 0.00007 2.02314 R13 4.67512 -0.00100 0.00000 0.02815 0.02837 4.70348 R14 2.60446 0.00312 0.00000 0.00223 0.00201 2.60648 R15 4.49925 -0.00060 0.00000 0.01371 0.01296 4.51222 R16 2.02372 -0.00002 0.00000 -0.00002 0.00031 2.02403 R17 2.03110 -0.00011 0.00000 -0.00106 -0.00065 2.03045 R18 2.03092 0.00003 0.00000 0.00015 0.00024 2.03116 R19 2.02668 -0.00028 0.00000 -0.00013 0.00009 2.02677 R20 4.54994 -0.00150 0.00000 -0.07585 -0.07542 4.47452 R21 4.40772 -0.00068 0.00000 0.00975 0.01056 4.41828 A1 1.76878 0.00004 0.00000 0.00429 0.00405 1.77284 A2 2.08589 0.00015 0.00000 0.00202 0.00218 2.08807 A3 2.10031 -0.00014 0.00000 0.00281 0.00284 2.10315 A4 1.80352 -0.00004 0.00000 -0.00100 -0.00120 1.80232 A5 1.54672 0.00012 0.00000 -0.01218 -0.01212 1.53460 A6 2.00017 -0.00007 0.00000 -0.00108 -0.00114 1.99903 A7 2.11999 -0.00026 0.00000 0.00292 0.00272 2.12271 A8 2.07339 0.00021 0.00000 -0.00229 -0.00228 2.07111 A9 1.06438 -0.00046 0.00000 -0.02364 -0.02370 1.04068 A10 2.06503 0.00004 0.00000 -0.00090 -0.00081 2.06422 A11 1.72553 0.00033 0.00000 0.02338 0.02249 1.74801 A12 1.72234 0.00006 0.00000 -0.00110 -0.00058 1.72176 A13 2.12833 0.00027 0.00000 -0.00102 -0.00164 2.12669 A14 2.06088 -0.00001 0.00000 0.00232 0.00253 2.06342 A15 2.07209 -0.00024 0.00000 -0.00126 -0.00094 2.07115 A16 1.79391 -0.00026 0.00000 -0.01799 -0.01840 1.77551 A17 2.08604 -0.00012 0.00000 0.00391 0.00412 2.09016 A18 2.11942 -0.00006 0.00000 -0.00243 -0.00226 2.11716 A19 1.70812 -0.00048 0.00000 -0.04770 -0.04765 1.66047 A20 1.80416 0.00017 0.00000 0.00421 0.00406 1.80822 A21 1.47799 0.00061 0.00000 0.00452 0.00458 1.48257 A22 1.99852 -0.00001 0.00000 0.00280 0.00256 2.00108 A23 1.47364 0.00020 0.00000 0.02784 0.02828 1.50193 A24 1.89078 0.00077 0.00000 0.01542 0.01413 1.90490 A25 1.90180 -0.00010 0.00000 0.00107 -0.00003 1.90177 A26 1.57267 0.00043 0.00000 0.01253 0.01314 1.58580 A27 1.63591 -0.00010 0.00000 -0.02710 -0.02729 1.60863 A28 1.78661 -0.00027 0.00000 -0.03240 -0.03295 1.75366 A29 2.11023 -0.00027 0.00000 -0.00414 -0.00389 2.10634 A30 2.07442 0.00009 0.00000 0.00687 0.00700 2.08142 A31 1.99895 0.00062 0.00000 0.02582 0.02519 2.02414 A32 2.00246 0.00007 0.00000 0.00332 0.00318 2.00564 A33 1.90467 -0.00015 0.00000 0.00826 0.00686 1.91153 A34 1.58812 0.00012 0.00000 -0.00261 -0.00237 1.58575 A35 1.66024 0.00001 0.00000 -0.01207 -0.01152 1.64872 A36 2.08334 -0.00008 0.00000 -0.00191 -0.00163 2.08171 A37 2.08890 -0.00010 0.00000 0.00362 0.00388 2.09278 A38 1.99389 0.00022 0.00000 0.00115 0.00092 1.99481 A39 1.37507 -0.00011 0.00000 0.03501 0.03486 1.40993 A40 1.19940 -0.00072 0.00000 -0.00314 -0.00337 1.19603 A41 1.53978 -0.00078 0.00000 -0.02805 -0.02911 1.51068 A42 1.12125 -0.00053 0.00000 -0.00962 -0.01026 1.11099 A43 1.33533 -0.00020 0.00000 0.02519 0.02466 1.35998 A44 1.30978 0.00022 0.00000 -0.01708 -0.01788 1.29190 D1 -1.03821 -0.00018 0.00000 0.00186 0.00215 -1.03606 D2 1.86206 -0.00023 0.00000 0.00039 0.00024 1.86230 D3 -3.00297 -0.00022 0.00000 -0.00080 -0.00019 -3.00316 D4 -0.10271 -0.00027 0.00000 -0.00228 -0.00210 -0.10481 D5 -1.56540 0.00006 0.00000 0.01222 0.01184 -1.55356 D6 0.62168 -0.00006 0.00000 -0.00927 -0.00907 0.61261 D7 -2.76125 -0.00010 0.00000 -0.01075 -0.01098 -2.77222 D8 2.05925 0.00023 0.00000 0.00375 0.00296 2.06221 D9 1.01469 -0.00008 0.00000 -0.06681 -0.06682 0.94787 D10 3.13837 -0.00015 0.00000 -0.06803 -0.06797 3.07040 D11 -1.14734 0.00008 0.00000 -0.06788 -0.06793 -1.21527 D12 -3.09859 0.00008 0.00000 -0.06316 -0.06317 3.12142 D13 -0.97492 0.00001 0.00000 -0.06439 -0.06433 -1.03924 D14 1.02256 0.00025 0.00000 -0.06423 -0.06428 0.95828 D15 -1.09186 0.00003 0.00000 -0.06741 -0.06743 -1.15930 D16 1.03181 -0.00004 0.00000 -0.06863 -0.06859 0.96323 D17 3.02929 0.00020 0.00000 -0.06848 -0.06854 2.96075 D18 -2.18750 -0.00024 0.00000 0.01519 0.01624 -2.17126 D19 1.41479 -0.00015 0.00000 0.00636 0.00698 1.42178 D20 -0.01578 -0.00022 0.00000 0.00444 0.00433 -0.01145 D21 2.89961 -0.00018 0.00000 0.00452 0.00400 2.90361 D22 -2.91716 -0.00020 0.00000 0.00609 0.00643 -2.91072 D23 -0.00177 -0.00016 0.00000 0.00617 0.00610 0.00433 D24 -1.08582 0.00008 0.00000 0.01854 0.01907 -1.06675 D25 1.82957 0.00013 0.00000 0.01862 0.01874 1.84831 D26 -0.92440 0.00025 0.00000 -0.05341 -0.05335 -0.97775 D27 1.19046 -0.00017 0.00000 -0.05938 -0.05940 1.13106 D28 -2.98734 -0.00002 0.00000 -0.05431 -0.05419 -3.04153 D29 0.97970 0.00042 0.00000 0.01986 0.01957 0.99927 D30 2.96309 0.00039 0.00000 0.01415 0.01348 2.97657 D31 -0.61840 -0.00012 0.00000 0.02615 0.02594 -0.59246 D32 1.42658 0.00045 0.00000 0.00832 0.00738 1.43396 D33 -1.93429 0.00035 0.00000 0.01933 0.01947 -1.91482 D34 0.04910 0.00032 0.00000 0.01362 0.01338 0.06248 D35 2.75080 -0.00020 0.00000 0.02562 0.02584 2.77663 D36 -1.48741 0.00038 0.00000 0.00779 0.00728 -1.48013 D37 -0.72371 -0.00040 0.00000 -0.07717 -0.07736 -0.80108 D38 1.42202 -0.00053 0.00000 -0.07626 -0.07613 1.34589 D39 -2.85759 -0.00043 0.00000 -0.07289 -0.07305 -2.93065 D40 -2.90502 -0.00022 0.00000 -0.07533 -0.07554 -2.98055 D41 -0.75929 -0.00035 0.00000 -0.07443 -0.07430 -0.83359 D42 1.24429 -0.00025 0.00000 -0.07106 -0.07123 1.17306 D43 1.38921 -0.00034 0.00000 -0.07922 -0.07921 1.31000 D44 -2.74824 -0.00047 0.00000 -0.07831 -0.07798 -2.82622 D45 -0.74467 -0.00037 0.00000 -0.07494 -0.07490 -0.81957 D46 1.77579 0.00006 0.00000 -0.01844 -0.01886 1.75693 D47 2.09286 0.00023 0.00000 0.00821 0.00699 2.09985 D48 -1.78525 -0.00046 0.00000 -0.00665 -0.00654 -1.79179 D49 -1.46817 -0.00029 0.00000 0.02000 0.01930 -1.44887 D50 -0.17569 0.00012 0.00000 0.03367 0.03394 -0.14175 D51 0.14139 0.00030 0.00000 0.06032 0.05978 0.20117 D52 -1.80107 -0.00037 0.00000 -0.05946 -0.05950 -1.86056 D53 2.40345 -0.00028 0.00000 -0.06796 -0.06752 2.33593 D54 0.41375 -0.00036 0.00000 -0.08043 -0.08057 0.33318 D55 -0.16079 0.00031 0.00000 0.07926 0.07952 -0.08127 D56 -1.94952 0.00031 0.00000 0.07803 0.07878 -1.87075 D57 1.72157 0.00016 0.00000 0.07172 0.07184 1.79341 D58 -1.48185 0.00036 0.00000 0.06571 0.06541 -1.41644 D59 2.18925 0.00021 0.00000 0.05940 0.05847 2.24772 D60 -1.94115 -0.00004 0.00000 0.06473 0.06486 -1.87629 D61 2.55330 -0.00005 0.00000 0.06350 0.06412 2.61742 D62 -0.05879 -0.00019 0.00000 0.05719 0.05718 -0.00161 D63 1.68124 0.00017 0.00000 0.04959 0.04893 1.73017 D64 -0.10749 0.00016 0.00000 0.04836 0.04819 -0.05931 D65 -2.71958 0.00001 0.00000 0.04205 0.04125 -2.67834 D66 -1.88105 -0.00027 0.00000 -0.06867 -0.06820 -1.94925 D67 0.43490 -0.00040 0.00000 -0.08220 -0.08267 0.35222 D68 1.96049 0.00010 0.00000 0.00837 0.00749 1.96798 D69 -0.18976 0.00012 0.00000 0.03451 0.03505 -0.15471 D70 -1.64337 -0.00009 0.00000 0.02395 0.02387 -1.61949 D71 1.56306 -0.00023 0.00000 0.02100 0.02052 1.58358 D72 -2.08062 -0.00018 0.00000 0.02777 0.02801 -2.05261 D73 -1.55523 0.00064 0.00000 0.00914 0.00939 -1.54584 D74 2.09017 0.00058 0.00000 0.00407 0.00357 2.09375 D75 0.94484 -0.00017 0.00000 -0.05028 -0.05080 0.89404 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.147151 0.001800 NO RMS Displacement 0.030948 0.001200 NO Predicted change in Energy=-3.810285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177839 1.506648 -0.862930 2 6 0 -0.187677 0.757372 0.229198 3 6 0 -0.217145 -0.633857 0.183243 4 6 0 0.103234 -1.326591 -0.954509 5 6 0 2.168862 -0.591906 -1.366226 6 6 0 2.190686 0.780990 -1.235398 7 1 0 0.313622 2.567584 -0.758212 8 1 0 -0.078925 1.186449 -1.852794 9 1 0 -0.235344 1.235976 1.190060 10 1 0 -0.290463 -1.171558 1.110762 11 1 0 0.218019 -2.394065 -0.914356 12 1 0 -0.126500 -0.938351 -1.925424 13 1 0 2.563754 -1.220858 -0.594424 14 1 0 2.171166 -1.025837 -2.349168 15 1 0 2.265161 1.391802 -2.116678 16 1 0 2.605101 1.227535 -0.352698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373958 0.000000 3 C 2.415006 1.392300 0.000000 4 C 2.835700 2.414269 1.370037 0.000000 5 C 2.936224 3.149477 2.845284 2.230716 0.000000 6 C 2.171835 2.793244 3.132409 2.979640 1.379288 7 H 1.074704 2.122062 3.378946 3.904791 3.714024 8 H 1.071581 2.128526 2.734605 2.674970 2.907205 9 H 2.111575 1.074518 2.123744 3.358655 3.956761 10 H 3.359695 2.123321 1.074611 2.108169 3.538325 11 H 3.901259 3.376960 2.119533 1.074378 2.694021 12 H 2.683195 2.742557 2.132465 1.070600 2.387763 13 H 3.633727 3.487423 2.946648 2.488976 1.071073 14 H 3.549047 3.923257 3.502968 2.512344 1.074466 15 H 2.437620 3.452833 3.943954 3.662544 2.123099 16 H 2.495965 2.891239 3.423023 3.625613 2.127888 6 7 8 9 10 6 C 0.000000 7 H 2.634957 0.000000 8 H 2.386779 1.805474 0.000000 9 H 3.460561 2.422872 3.047274 0.000000 10 H 3.933575 4.223644 3.793100 2.409470 0.000000 11 H 3.751727 4.965026 3.713343 4.220343 2.419541 12 H 2.966752 3.721246 2.126573 3.800761 3.049540 13 H 2.134812 4.409332 3.789772 4.129814 3.325153 14 H 2.122613 4.346756 3.194293 4.840787 4.248761 15 H 1.074846 2.652621 2.367815 4.148653 4.849577 16 H 1.072521 2.685339 3.075056 3.232383 4.035052 11 12 13 14 15 11 H 0.000000 12 H 1.805562 0.000000 13 H 2.642204 3.014770 0.000000 14 H 2.783077 2.338051 1.808669 0.000000 15 H 4.468686 3.344583 3.038488 2.430610 0.000000 16 H 4.373740 3.824417 2.460644 3.041689 1.803932 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 0.328190 1.421789 0.506901 2 6 0 1.248648 0.768904 -0.276846 3 6 0 1.336225 -0.620502 -0.296321 4 6 0 0.520059 -1.407210 0.473072 5 6 0 -1.504177 -0.759466 -0.204415 6 6 0 -1.540451 0.618437 -0.254463 7 1 0 0.200283 2.483846 0.403635 8 1 0 0.058776 1.032527 1.468242 9 1 0 1.753805 1.321550 -1.047552 10 1 0 1.909004 -1.082706 -1.079316 11 1 0 0.508481 -2.470944 0.322652 12 1 0 0.193473 -1.089612 1.441914 13 1 0 -1.406368 -1.336602 -1.101379 14 1 0 -1.984639 -1.268141 0.610988 15 1 0 -2.094968 1.157061 0.492322 16 1 0 -1.468809 1.121309 -1.199073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4353425 3.6346958 2.3524963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4715994866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000309 -0.001258 -0.009633 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602965132 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945757 -0.001229947 -0.000317983 2 6 -0.000311908 -0.001262366 0.001109819 3 6 -0.000788543 0.002324961 0.001705661 4 6 0.005129789 0.000420394 -0.003024307 5 6 -0.003267535 -0.002741531 0.000228930 6 6 0.000226686 0.002469044 -0.000823661 7 1 -0.000053153 -0.000148113 -0.000128666 8 1 0.000625151 -0.000136221 -0.000086659 9 1 -0.000178426 -0.000218835 0.000122612 10 1 0.000323992 0.000265077 0.000179786 11 1 -0.000633789 -0.000005021 -0.000352304 12 1 -0.000740158 0.000633259 0.000184034 13 1 -0.000001070 0.001156771 0.000536883 14 1 -0.000125723 -0.000138647 0.000461311 15 1 -0.000551431 -0.000569164 -0.000039181 16 1 -0.001599637 -0.000819662 0.000243723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129789 RMS 0.001338772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194058 RMS 0.000409235 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01558 0.00160 0.01851 0.02116 0.02496 Eigenvalues --- 0.02810 0.03112 0.03733 0.03824 0.04197 Eigenvalues --- 0.04260 0.04948 0.05081 0.05151 0.05544 Eigenvalues --- 0.05962 0.06093 0.07195 0.07421 0.07661 Eigenvalues --- 0.07967 0.08431 0.09376 0.09787 0.12049 Eigenvalues --- 0.12262 0.15438 0.16404 0.30186 0.31341 Eigenvalues --- 0.32365 0.33315 0.33731 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35281 0.35895 0.37636 Eigenvalues --- 0.39094 0.452911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30411 0.23951 0.22744 0.22248 0.20812 D6 D7 D74 D65 D75 1 -0.18662 -0.18500 -0.17904 -0.16148 0.15045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03413 -0.07272 -0.00127 -0.01558 2 R2 -0.05856 0.30411 0.00057 0.00160 3 R3 -0.00416 0.00003 0.00015 0.01851 4 R4 -0.00520 -0.00403 -0.00031 0.02116 5 R5 -0.04325 0.06488 0.00004 0.02496 6 R6 -0.00685 -0.00005 0.00040 0.02810 7 R7 0.45227 -0.14638 0.00006 0.03112 8 R8 0.02716 -0.06528 0.00010 0.03733 9 R9 -0.00681 -0.00117 -0.00011 0.03824 10 R10 -0.01213 0.22744 -0.00068 0.04197 11 R11 -0.00411 -0.00018 0.00002 0.04260 12 R12 -0.01417 0.00159 -0.00004 0.04948 13 R13 0.21827 -0.00195 0.00030 0.05081 14 R14 0.04572 -0.07523 -0.00081 0.05151 15 R15 0.13301 0.01640 -0.00011 0.05544 16 R16 -0.01286 -0.00037 0.00001 0.05962 17 R17 0.00037 -0.00372 0.00027 0.06093 18 R18 -0.00600 -0.00084 -0.00001 0.07195 19 R19 0.00496 -0.00408 -0.00009 0.07421 20 R20 0.20074 0.03186 0.00055 0.07661 21 R21 0.15651 0.01457 -0.00047 0.07967 22 A1 0.13083 -0.06681 -0.00033 0.08431 23 A2 -0.01148 0.04408 -0.00235 0.09376 24 A3 -0.03955 -0.00198 -0.00084 0.09787 25 A4 -0.06155 0.00048 0.00011 0.12049 26 A5 0.06151 -0.07256 0.00040 0.12262 27 A6 -0.01152 0.01965 -0.00056 0.15438 28 A7 -0.02044 -0.00587 0.00138 0.16404 29 A8 -0.00280 -0.00349 -0.00029 0.30186 30 A9 -0.11469 0.08974 0.00005 0.31341 31 A10 0.01218 0.00943 -0.00012 0.32365 32 A11 0.00636 -0.02158 -0.00047 0.33315 33 A12 0.05769 -0.07099 0.00032 0.33731 34 A13 -0.01474 -0.00539 -0.00005 0.34364 35 A14 0.01102 0.00305 -0.00014 0.34541 36 A15 -0.00554 -0.00055 0.00004 0.34851 37 A16 0.09976 -0.02907 0.00003 0.34853 38 A17 -0.01062 0.02467 -0.00010 0.35281 39 A18 -0.03869 0.00742 -0.00096 0.35895 40 A19 0.11773 -0.05126 -0.00013 0.37636 41 A20 -0.04991 0.00451 0.00210 0.39094 42 A21 0.07917 -0.09968 -0.00220 0.45291 43 A22 -0.00569 0.01727 0.000001000.00000 44 A23 -0.04072 0.02730 0.000001000.00000 45 A24 0.05013 -0.08773 0.000001000.00000 46 A25 -0.00035 -0.03521 0.000001000.00000 47 A26 0.12952 -0.11417 0.000001000.00000 48 A27 0.01410 -0.02613 0.000001000.00000 49 A28 0.00615 -0.04820 0.000001000.00000 50 A29 -0.02873 0.02755 0.000001000.00000 51 A30 -0.01467 0.03435 0.000001000.00000 52 A31 0.11022 -0.10724 0.000001000.00000 53 A32 -0.01985 0.01590 0.000001000.00000 54 A33 -0.02668 0.00089 0.000001000.00000 55 A34 0.09211 -0.10174 0.000001000.00000 56 A35 0.08511 -0.09451 0.000001000.00000 57 A36 -0.02132 0.05813 0.000001000.00000 58 A37 -0.01475 0.01953 0.000001000.00000 59 A38 -0.03808 0.01750 0.000001000.00000 60 A39 -0.03502 0.03138 0.000001000.00000 61 A40 -0.06445 0.10551 0.000001000.00000 62 A41 -0.06481 0.07612 0.000001000.00000 63 A42 -0.10344 0.11325 0.000001000.00000 64 A43 -0.06090 0.05486 0.000001000.00000 65 A44 -0.09484 0.11091 0.000001000.00000 66 D1 0.06119 -0.05941 0.000001000.00000 67 D2 0.01037 -0.05780 0.000001000.00000 68 D3 0.05083 -0.03336 0.000001000.00000 69 D4 0.00001 -0.03175 0.000001000.00000 70 D5 -0.00632 0.00348 0.000001000.00000 71 D6 0.20369 -0.18662 0.000001000.00000 72 D7 0.15287 -0.18500 0.000001000.00000 73 D8 0.14654 -0.14977 0.000001000.00000 74 D9 -0.06244 0.06011 0.000001000.00000 75 D10 -0.05270 0.08021 0.000001000.00000 76 D11 -0.07801 0.08346 0.000001000.00000 77 D12 -0.04455 0.08055 0.000001000.00000 78 D13 -0.03481 0.10064 0.000001000.00000 79 D14 -0.06011 0.10389 0.000001000.00000 80 D15 -0.04570 0.08319 0.000001000.00000 81 D16 -0.03596 0.10329 0.000001000.00000 82 D17 -0.06126 0.10654 0.000001000.00000 83 D18 -0.15738 0.09636 0.000001000.00000 84 D19 -0.01237 -0.05622 0.000001000.00000 85 D20 -0.00286 0.01350 0.000001000.00000 86 D21 -0.05059 -0.00124 0.000001000.00000 87 D22 0.04975 0.01362 0.000001000.00000 88 D23 0.00203 -0.00112 0.000001000.00000 89 D24 0.12605 -0.08041 0.000001000.00000 90 D25 0.07832 -0.09516 0.000001000.00000 91 D26 0.01061 -0.00981 0.000001000.00000 92 D27 -0.00073 -0.01692 0.000001000.00000 93 D28 0.03124 -0.03441 0.000001000.00000 94 D29 -0.07458 0.07322 0.000001000.00000 95 D30 -0.07071 0.06979 0.000001000.00000 96 D31 -0.22145 0.20812 0.000001000.00000 97 D32 -0.08996 0.06564 0.000001000.00000 98 D33 -0.02871 0.08758 0.000001000.00000 99 D34 -0.02485 0.08415 0.000001000.00000 100 D35 -0.17558 0.22248 0.000001000.00000 101 D36 -0.04410 0.08000 0.000001000.00000 102 D37 0.02491 -0.03320 0.000001000.00000 103 D38 0.04800 -0.05972 0.000001000.00000 104 D39 0.03493 -0.05025 0.000001000.00000 105 D40 0.01390 -0.04975 0.000001000.00000 106 D41 0.03700 -0.07627 0.000001000.00000 107 D42 0.02392 -0.06680 0.000001000.00000 108 D43 0.00249 -0.04509 0.000001000.00000 109 D44 0.02558 -0.07161 0.000001000.00000 110 D45 0.01250 -0.06214 0.000001000.00000 111 D46 0.16351 -0.09388 0.000001000.00000 112 D47 0.14796 -0.07627 0.000001000.00000 113 D48 0.01933 0.03973 0.000001000.00000 114 D49 0.00378 0.05734 0.000001000.00000 115 D50 -0.00587 0.03539 0.000001000.00000 116 D51 -0.02141 0.05299 0.000001000.00000 117 D52 0.00287 -0.04103 0.000001000.00000 118 D53 0.01948 -0.06902 0.000001000.00000 119 D54 0.03558 -0.08955 0.000001000.00000 120 D55 0.02757 -0.01304 0.000001000.00000 121 D56 -0.05937 0.08478 0.000001000.00000 122 D57 0.10923 -0.12249 0.000001000.00000 123 D58 -0.07288 0.06885 0.000001000.00000 124 D59 0.09571 -0.13842 0.000001000.00000 125 D60 -0.12149 0.14169 0.000001000.00000 126 D61 -0.20843 0.23951 0.000001000.00000 127 D62 -0.03983 0.03223 0.000001000.00000 128 D63 0.03771 -0.05203 0.000001000.00000 129 D64 -0.04922 0.04579 0.000001000.00000 130 D65 0.11937 -0.16148 0.000001000.00000 131 D66 0.00484 -0.02225 0.000001000.00000 132 D67 0.04784 -0.09924 0.000001000.00000 133 D68 0.07612 -0.10888 0.000001000.00000 134 D69 -0.01600 0.04420 0.000001000.00000 135 D70 -0.07513 0.08141 0.000001000.00000 136 D71 0.04341 -0.06662 0.000001000.00000 137 D72 -0.10976 0.12926 0.000001000.00000 138 D73 -0.04040 0.03004 0.000001000.00000 139 D74 0.11590 -0.17904 0.000001000.00000 140 D75 -0.08038 0.15045 0.000001000.00000 RFO step: Lambda0=1.023196697D-04 Lambda=-3.22701490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02083252 RMS(Int)= 0.00049189 Iteration 2 RMS(Cart)= 0.00041684 RMS(Int)= 0.00023057 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59640 0.00042 0.00000 -0.00590 -0.00603 2.59038 R2 4.10417 -0.00108 0.00000 0.01620 0.01597 4.12014 R3 2.03090 -0.00017 0.00000 -0.00063 -0.00063 2.03027 R4 2.02499 0.00012 0.00000 -0.00014 -0.00019 2.02480 R5 2.63107 -0.00219 0.00000 0.00087 0.00095 2.63201 R6 2.03055 0.00002 0.00000 0.00017 0.00017 2.03071 R7 5.46365 -0.00060 0.00000 0.01520 0.01539 5.47904 R8 2.58900 0.00217 0.00000 -0.00065 -0.00052 2.58848 R9 2.03072 0.00000 0.00000 -0.00012 -0.00012 2.03060 R10 4.21544 -0.00156 0.00000 0.00287 0.00226 4.21770 R11 2.03028 -0.00008 0.00000 -0.00035 -0.00035 2.02993 R12 2.02314 0.00004 0.00000 -0.00041 -0.00021 2.02293 R13 4.70348 -0.00072 0.00000 0.00894 0.00897 4.71246 R14 2.60648 0.00027 0.00000 -0.00753 -0.00761 2.59886 R15 4.51222 -0.00050 0.00000 0.00053 0.00011 4.51233 R16 2.02403 -0.00023 0.00000 -0.00099 -0.00074 2.02330 R17 2.03045 -0.00025 0.00000 -0.00147 -0.00125 2.02920 R18 2.03116 -0.00037 0.00000 -0.00152 -0.00149 2.02967 R19 2.02677 -0.00036 0.00000 -0.00111 -0.00103 2.02574 R20 4.47452 -0.00071 0.00000 -0.04781 -0.04768 4.42684 R21 4.41828 -0.00046 0.00000 0.00479 0.00528 4.42356 A1 1.77284 0.00051 0.00000 0.00412 0.00401 1.77684 A2 2.08807 -0.00022 0.00000 0.00154 0.00163 2.08971 A3 2.10315 0.00008 0.00000 0.00306 0.00299 2.10614 A4 1.80232 -0.00015 0.00000 -0.00268 -0.00272 1.79960 A5 1.53460 -0.00019 0.00000 -0.01395 -0.01391 1.52069 A6 1.99903 0.00007 0.00000 0.00075 0.00069 1.99972 A7 2.12271 -0.00052 0.00000 -0.00343 -0.00357 2.11914 A8 2.07111 0.00044 0.00000 0.00212 0.00214 2.07324 A9 1.04068 -0.00042 0.00000 -0.01265 -0.01264 1.02804 A10 2.06422 0.00006 0.00000 0.00115 0.00124 2.06547 A11 1.74801 -0.00001 0.00000 0.01117 0.01076 1.75877 A12 1.72176 0.00032 0.00000 0.00011 0.00032 1.72208 A13 2.12669 0.00003 0.00000 -0.00345 -0.00365 2.12304 A14 2.06342 -0.00025 0.00000 -0.00031 -0.00026 2.06315 A15 2.07115 0.00022 0.00000 0.00334 0.00345 2.07460 A16 1.77551 0.00001 0.00000 -0.00898 -0.00917 1.76634 A17 2.09016 -0.00011 0.00000 0.00385 0.00391 2.09407 A18 2.11716 -0.00005 0.00000 -0.00279 -0.00266 2.11451 A19 1.66047 -0.00015 0.00000 -0.03163 -0.03162 1.62884 A20 1.80822 0.00002 0.00000 0.00305 0.00295 1.81117 A21 1.48257 0.00047 0.00000 -0.00100 -0.00097 1.48160 A22 2.00108 -0.00004 0.00000 0.00175 0.00164 2.00272 A23 1.50193 0.00009 0.00000 0.02213 0.02241 1.52433 A24 1.90490 0.00052 0.00000 0.00649 0.00573 1.91064 A25 1.90177 -0.00014 0.00000 -0.00272 -0.00324 1.89854 A26 1.58580 0.00043 0.00000 0.00374 0.00401 1.58981 A27 1.60863 0.00001 0.00000 -0.01783 -0.01787 1.59076 A28 1.75366 -0.00024 0.00000 -0.02578 -0.02605 1.72761 A29 2.10634 -0.00025 0.00000 -0.00507 -0.00493 2.10141 A30 2.08142 0.00002 0.00000 0.00717 0.00716 2.08858 A31 2.02414 0.00056 0.00000 0.01291 0.01239 2.03653 A32 2.00564 0.00012 0.00000 0.00554 0.00542 2.01106 A33 1.91153 -0.00017 0.00000 0.00172 0.00115 1.91268 A34 1.58575 0.00040 0.00000 -0.00365 -0.00362 1.58214 A35 1.64872 -0.00028 0.00000 -0.01896 -0.01860 1.63012 A36 2.08171 -0.00031 0.00000 0.00091 0.00103 2.08273 A37 2.09278 0.00002 0.00000 0.00217 0.00210 2.09488 A38 1.99481 0.00034 0.00000 0.00755 0.00738 2.00219 A39 1.40993 0.00010 0.00000 0.02594 0.02592 1.43584 A40 1.19603 -0.00055 0.00000 0.00120 0.00108 1.19711 A41 1.51068 -0.00059 0.00000 -0.01830 -0.01885 1.49182 A42 1.11099 -0.00045 0.00000 -0.00258 -0.00290 1.10809 A43 1.35998 -0.00028 0.00000 0.01626 0.01611 1.37609 A44 1.29190 0.00046 0.00000 0.00223 0.00189 1.29378 D1 -1.03606 -0.00002 0.00000 -0.00085 -0.00070 -1.03676 D2 1.86230 -0.00011 0.00000 -0.00137 -0.00141 1.86089 D3 -3.00316 -0.00009 0.00000 -0.00113 -0.00091 -3.00407 D4 -0.10481 -0.00018 0.00000 -0.00166 -0.00162 -0.10643 D5 -1.55356 -0.00005 0.00000 0.00747 0.00733 -1.54623 D6 0.61261 0.00008 0.00000 -0.01414 -0.01404 0.59856 D7 -2.77222 -0.00001 0.00000 -0.01467 -0.01475 -2.78698 D8 2.06221 0.00012 0.00000 -0.00553 -0.00581 2.05640 D9 0.94787 0.00022 0.00000 -0.03874 -0.03880 0.90907 D10 3.07040 0.00002 0.00000 -0.03890 -0.03895 3.03144 D11 -1.21527 0.00038 0.00000 -0.03263 -0.03270 -1.24796 D12 3.12142 0.00013 0.00000 -0.03638 -0.03640 3.08502 D13 -1.03924 -0.00008 0.00000 -0.03653 -0.03655 -1.07580 D14 0.95828 0.00029 0.00000 -0.03027 -0.03030 0.92798 D15 -1.15930 0.00014 0.00000 -0.03917 -0.03917 -1.19846 D16 0.96323 -0.00006 0.00000 -0.03933 -0.03932 0.92391 D17 2.96075 0.00030 0.00000 -0.03307 -0.03306 2.92768 D18 -2.17126 -0.00045 0.00000 0.01202 0.01236 -2.15890 D19 1.42178 -0.00021 0.00000 -0.00053 -0.00034 1.42143 D20 -0.01145 -0.00015 0.00000 0.00499 0.00495 -0.00650 D21 2.90361 -0.00013 0.00000 0.00331 0.00307 2.90668 D22 -2.91072 -0.00012 0.00000 0.00538 0.00553 -2.90519 D23 0.00433 -0.00010 0.00000 0.00370 0.00365 0.00798 D24 -1.06675 0.00028 0.00000 0.01269 0.01293 -1.05382 D25 1.84831 0.00030 0.00000 0.01102 0.01105 1.85936 D26 -0.97775 0.00039 0.00000 -0.03071 -0.03073 -1.00848 D27 1.13106 -0.00015 0.00000 -0.03935 -0.03944 1.09162 D28 -3.04153 0.00001 0.00000 -0.03492 -0.03492 -3.07645 D29 0.99927 0.00029 0.00000 0.01541 0.01529 1.01456 D30 2.97657 0.00027 0.00000 0.01464 0.01427 2.99084 D31 -0.59246 -0.00026 0.00000 0.02271 0.02261 -0.56985 D32 1.43396 0.00026 0.00000 0.00682 0.00627 1.44023 D33 -1.91482 0.00033 0.00000 0.01755 0.01766 -1.89716 D34 0.06248 0.00031 0.00000 0.01678 0.01663 0.07911 D35 2.77663 -0.00022 0.00000 0.02486 0.02498 2.80161 D36 -1.48013 0.00030 0.00000 0.00896 0.00863 -1.47150 D37 -0.80108 -0.00023 0.00000 -0.05318 -0.05335 -0.85443 D38 1.34589 -0.00036 0.00000 -0.05777 -0.05780 1.28809 D39 -2.93065 -0.00022 0.00000 -0.05264 -0.05279 -2.98344 D40 -2.98055 -0.00012 0.00000 -0.05480 -0.05491 -3.03546 D41 -0.83359 -0.00025 0.00000 -0.05939 -0.05936 -0.89294 D42 1.17306 -0.00011 0.00000 -0.05426 -0.05435 1.11872 D43 1.31000 -0.00019 0.00000 -0.05641 -0.05641 1.25359 D44 -2.82622 -0.00032 0.00000 -0.06100 -0.06086 -2.88708 D45 -0.81957 -0.00018 0.00000 -0.05587 -0.05585 -0.87542 D46 1.75693 0.00029 0.00000 -0.01118 -0.01137 1.74556 D47 2.09985 0.00035 0.00000 0.00744 0.00676 2.10660 D48 -1.79179 -0.00023 0.00000 -0.00293 -0.00283 -1.79463 D49 -1.44887 -0.00017 0.00000 0.01569 0.01529 -1.43359 D50 -0.14175 0.00011 0.00000 0.02671 0.02686 -0.11489 D51 0.20117 0.00018 0.00000 0.04532 0.04498 0.24615 D52 -1.86056 -0.00032 0.00000 -0.04761 -0.04772 -1.90828 D53 2.33593 -0.00023 0.00000 -0.05379 -0.05358 2.28236 D54 0.33318 -0.00026 0.00000 -0.06395 -0.06395 0.26923 D55 -0.08127 0.00039 0.00000 0.05288 0.05286 -0.02841 D56 -1.87075 0.00015 0.00000 0.05585 0.05611 -1.81464 D57 1.79341 -0.00007 0.00000 0.03106 0.03108 1.82449 D58 -1.41644 0.00019 0.00000 0.04597 0.04577 -1.37067 D59 2.24772 -0.00004 0.00000 0.02118 0.02073 2.26845 D60 -1.87629 0.00006 0.00000 0.05250 0.05242 -1.82387 D61 2.61742 -0.00018 0.00000 0.05547 0.05567 2.67309 D62 -0.00161 -0.00040 0.00000 0.03068 0.03064 0.02902 D63 1.73017 0.00031 0.00000 0.03238 0.03191 1.76208 D64 -0.05931 0.00007 0.00000 0.03535 0.03516 -0.02414 D65 -2.67834 -0.00015 0.00000 0.01056 0.01013 -2.66821 D66 -1.94925 -0.00012 0.00000 -0.04750 -0.04734 -1.99659 D67 0.35222 -0.00026 0.00000 -0.06642 -0.06662 0.28561 D68 1.96798 0.00004 0.00000 -0.00215 -0.00257 1.96541 D69 -0.15471 0.00008 0.00000 0.02824 0.02855 -0.12616 D70 -1.61949 -0.00022 0.00000 0.01771 0.01767 -1.60183 D71 1.58358 -0.00012 0.00000 0.00851 0.00823 1.59180 D72 -2.05261 0.00001 0.00000 0.03056 0.03059 -2.02202 D73 -1.54584 0.00033 0.00000 0.01277 0.01292 -1.53293 D74 2.09375 0.00030 0.00000 -0.00906 -0.00930 2.08445 D75 0.89404 -0.00015 0.00000 -0.02596 -0.02622 0.86782 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.097522 0.001800 NO RMS Displacement 0.020858 0.001200 NO Predicted change in Energy=-1.234435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175016 1.505263 -0.851301 2 6 0 -0.182329 0.752044 0.236803 3 6 0 -0.215581 -0.639097 0.177526 4 6 0 0.099232 -1.317145 -0.970254 5 6 0 2.176867 -0.593266 -1.345552 6 6 0 2.190903 0.778873 -1.254034 7 1 0 0.314941 2.564968 -0.743021 8 1 0 -0.079210 1.188352 -1.842765 9 1 0 -0.219622 1.222569 1.202203 10 1 0 -0.284785 -1.185313 1.100301 11 1 0 0.200449 -2.386395 -0.951449 12 1 0 -0.116279 -0.904302 -1.934133 13 1 0 2.552949 -1.193719 -0.542818 14 1 0 2.188544 -1.061636 -2.311757 15 1 0 2.236027 1.365677 -2.152491 16 1 0 2.604266 1.254461 -0.386812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370768 0.000000 3 C 2.410256 1.392800 0.000000 4 C 2.825930 2.412013 1.369764 0.000000 5 C 2.942026 3.143169 2.836490 2.231909 0.000000 6 C 2.180284 2.802774 3.138657 2.974712 1.375259 7 H 1.074373 2.119912 3.375632 3.894736 3.715408 8 H 1.071478 2.127347 2.727590 2.659067 2.917408 9 H 2.110103 1.074608 2.125037 3.357289 3.940999 10 H 3.355499 2.123553 1.074549 2.109987 3.520291 11 H 3.893030 3.377612 2.121489 1.074195 2.697566 12 H 2.657703 2.731448 2.130563 1.070489 2.387822 13 H 3.610296 3.446091 2.913976 2.493724 1.070684 14 H 3.574381 3.925001 3.486385 2.496025 1.073806 15 H 2.441382 3.454521 3.931727 3.627825 2.119459 16 H 2.485942 2.899384 3.443193 3.637136 2.125076 6 7 8 9 10 6 C 0.000000 7 H 2.640171 0.000000 8 H 2.380691 1.805509 0.000000 9 H 3.469957 2.423157 3.048396 0.000000 10 H 3.940806 4.221625 3.786580 2.410919 0.000000 11 H 3.751318 4.957071 3.694790 4.223660 2.426465 12 H 2.935763 3.693309 2.094976 3.790892 3.052073 13 H 2.127916 4.379097 3.780528 4.070712 3.279123 14 H 2.122794 4.373051 3.228794 4.833712 4.216016 15 H 1.074057 2.667485 2.342584 4.159887 4.841766 16 H 1.071974 2.661828 3.053722 3.240422 4.063327 11 12 13 14 15 11 H 0.000000 12 H 1.806263 0.000000 13 H 2.669028 3.023954 0.000000 14 H 2.749172 2.340847 1.810906 0.000000 15 H 4.434425 3.276253 3.040065 2.432996 0.000000 16 H 4.399203 3.802082 2.453682 3.040155 1.807094 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 0.343502 1.419955 0.500657 2 6 0 1.251734 0.760266 -0.286066 3 6 0 1.330246 -0.630294 -0.294419 4 6 0 0.510590 -1.400998 0.486883 5 6 0 -1.502767 -0.752531 -0.225369 6 6 0 -1.547173 0.621972 -0.235689 7 1 0 0.217997 2.481619 0.393906 8 1 0 0.070401 1.033373 1.461925 9 1 0 1.752150 1.304190 -1.066138 10 1 0 1.894918 -1.102471 -1.077267 11 1 0 0.495448 -2.467565 0.359999 12 1 0 0.176289 -1.058853 1.444551 13 1 0 -1.377828 -1.297483 -1.138485 14 1 0 -1.981789 -1.293822 0.568735 15 1 0 -2.081090 1.136989 0.541029 16 1 0 -1.483293 1.153797 -1.164241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466156 3.6320200 2.3583234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6561673970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000109 -0.000454 0.002284 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724198. 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) = -231.603092956 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.000111631 0.000582842 -0.000362024 2 6 0.000019892 0.000067789 0.001027293 3 6 -0.000496533 -0.000433789 0.000219774 4 6 0.002417926 0.000574620 -0.000444262 5 6 -0.001907219 -0.002529397 0.000326936 6 6 0.001524834 0.002099700 -0.001052237 7 1 0.000061443 0.000071605 -0.000187713 8 1 0.000326153 0.000043854 0.000213888 9 1 -0.000332166 -0.000209053 -0.000015867 10 1 0.000067271 -0.000094562 -0.000060978 11 1 -0.000215181 -0.000011978 -0.000114700 12 1 -0.000735113 0.000101442 0.000158492 13 1 0.000477635 0.000429024 0.000037395 14 1 -0.000068691 -0.000189142 0.000208921 15 1 0.000330591 -0.000005285 -0.000136340 16 1 -0.001359211 -0.000497670 0.000181421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529397 RMS 0.000792445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001688301 RMS 0.000228106 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01489 0.00142 0.01845 0.02111 0.02492 Eigenvalues --- 0.02790 0.03101 0.03719 0.03789 0.04185 Eigenvalues --- 0.04261 0.04936 0.05096 0.05161 0.05560 Eigenvalues --- 0.05940 0.06095 0.07253 0.07465 0.07698 Eigenvalues --- 0.07940 0.08426 0.09344 0.09819 0.11989 Eigenvalues --- 0.12309 0.15426 0.16385 0.30230 0.31281 Eigenvalues --- 0.32490 0.33183 0.33831 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35313 0.35896 0.37742 Eigenvalues --- 0.39033 0.453061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.30551 0.22710 0.22365 0.21847 0.20378 D6 D7 D74 D65 R7 1 -0.18643 -0.18441 -0.17946 -0.17286 -0.15883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03281 -0.07097 -0.00042 -0.01489 2 R2 -0.05471 0.30551 -0.00021 0.00142 3 R3 -0.00440 0.00018 0.00009 0.01845 4 R4 -0.00565 -0.00434 -0.00022 0.02111 5 R5 -0.04369 0.06525 -0.00007 0.02492 6 R6 -0.00691 -0.00023 0.00038 0.02790 7 R7 0.46145 -0.15883 -0.00006 0.03101 8 R8 0.02775 -0.06499 0.00025 0.03719 9 R9 -0.00694 -0.00117 -0.00010 0.03789 10 R10 -0.01091 0.22365 -0.00044 0.04185 11 R11 -0.00428 -0.00015 -0.00026 0.04261 12 R12 -0.01362 0.00164 0.00018 0.04936 13 R13 0.22334 -0.00905 0.00040 0.05096 14 R14 0.04426 -0.07200 -0.00036 0.05161 15 R15 0.13538 0.01217 -0.00009 0.05560 16 R16 -0.01247 -0.00033 -0.00006 0.05940 17 R17 0.00039 -0.00354 0.00058 0.06095 18 R18 -0.00662 -0.00064 0.00062 0.07253 19 R19 0.00477 -0.00458 -0.00035 0.07465 20 R20 0.19204 0.04223 0.00051 0.07698 21 R21 0.15923 0.01181 -0.00028 0.07940 22 A1 0.13365 -0.06837 0.00031 0.08426 23 A2 -0.01049 0.04509 -0.00039 0.09344 24 A3 -0.03791 -0.00381 -0.00021 0.09819 25 A4 -0.06331 0.00092 -0.00017 0.11989 26 A5 0.05779 -0.07118 0.00032 0.12309 27 A6 -0.01151 0.01856 0.00007 0.15426 28 A7 -0.02176 -0.00641 0.00054 0.16385 29 A8 -0.00219 -0.00272 -0.00016 0.30230 30 A9 -0.11862 0.09373 -0.00012 0.31281 31 A10 0.01262 0.00928 -0.00007 0.32490 32 A11 0.00830 -0.02528 -0.00006 0.33183 33 A12 0.05793 -0.07029 -0.00019 0.33831 34 A13 -0.01525 -0.00542 0.00002 0.34364 35 A14 0.01073 0.00355 0.00009 0.34541 36 A15 -0.00513 -0.00113 0.00000 0.34851 37 A16 0.09855 -0.02581 -0.00006 0.34853 38 A17 -0.01059 0.02330 0.00102 0.35313 39 A18 -0.03759 0.00775 0.00028 0.35896 40 A19 0.11209 -0.04414 0.00014 0.37742 41 A20 -0.04973 0.00393 0.00147 0.39033 42 A21 0.07971 -0.10012 0.00093 0.45306 43 A22 -0.00545 0.01637 0.000001000.00000 44 A23 -0.03678 0.02379 0.000001000.00000 45 A24 0.05229 -0.09083 0.000001000.00000 46 A25 -0.00129 -0.03438 0.000001000.00000 47 A26 0.13187 -0.11649 0.000001000.00000 48 A27 0.00959 -0.02177 0.000001000.00000 49 A28 -0.00033 -0.04182 0.000001000.00000 50 A29 -0.02874 0.02697 0.000001000.00000 51 A30 -0.01270 0.03261 0.000001000.00000 52 A31 0.11532 -0.11325 0.000001000.00000 53 A32 -0.01777 0.01368 0.000001000.00000 54 A33 -0.02776 0.00026 0.000001000.00000 55 A34 0.09190 -0.10126 0.000001000.00000 56 A35 0.08193 -0.09442 0.000001000.00000 57 A36 -0.02053 0.05856 0.000001000.00000 58 A37 -0.01353 0.01593 0.000001000.00000 59 A38 -0.03470 0.01659 0.000001000.00000 60 A39 -0.02946 0.02798 0.000001000.00000 61 A40 -0.06493 0.10553 0.000001000.00000 62 A41 -0.06947 0.07908 0.000001000.00000 63 A42 -0.10522 0.11460 0.000001000.00000 64 A43 -0.05849 0.05187 0.000001000.00000 65 A44 -0.09560 0.11684 0.000001000.00000 66 D1 0.06150 -0.05931 0.000001000.00000 67 D2 0.00970 -0.05729 0.000001000.00000 68 D3 0.05057 -0.03314 0.000001000.00000 69 D4 -0.00123 -0.03112 0.000001000.00000 70 D5 -0.00452 0.00102 0.000001000.00000 71 D6 0.20205 -0.18643 0.000001000.00000 72 D7 0.15025 -0.18441 0.000001000.00000 73 D8 0.14696 -0.15227 0.000001000.00000 74 D9 -0.07339 0.06917 0.000001000.00000 75 D10 -0.06311 0.08984 0.000001000.00000 76 D11 -0.08813 0.09554 0.000001000.00000 77 D12 -0.05413 0.09024 0.000001000.00000 78 D13 -0.04385 0.11091 0.000001000.00000 79 D14 -0.06887 0.11662 0.000001000.00000 80 D15 -0.05574 0.09277 0.000001000.00000 81 D16 -0.04545 0.11345 0.000001000.00000 82 D17 -0.07048 0.11915 0.000001000.00000 83 D18 -0.15631 0.09328 0.000001000.00000 84 D19 -0.01288 -0.05963 0.000001000.00000 85 D20 -0.00151 0.01219 0.000001000.00000 86 D21 -0.05058 -0.00299 0.000001000.00000 87 D22 0.05204 0.01179 0.000001000.00000 88 D23 0.00298 -0.00339 0.000001000.00000 89 D24 0.13054 -0.08414 0.000001000.00000 90 D25 0.08148 -0.09932 0.000001000.00000 91 D26 0.00331 -0.00209 0.000001000.00000 92 D27 -0.01143 -0.00719 0.000001000.00000 93 D28 0.02260 -0.02688 0.000001000.00000 94 D29 -0.07096 0.07091 0.000001000.00000 95 D30 -0.06746 0.06819 0.000001000.00000 96 D31 -0.21762 0.20378 0.000001000.00000 97 D32 -0.08903 0.06504 0.000001000.00000 98 D33 -0.02358 0.08560 0.000001000.00000 99 D34 -0.02009 0.08288 0.000001000.00000 100 D35 -0.17025 0.21847 0.000001000.00000 101 D36 -0.04165 0.07974 0.000001000.00000 102 D37 0.00988 -0.02180 0.000001000.00000 103 D38 0.03336 -0.04940 0.000001000.00000 104 D39 0.01996 -0.03999 0.000001000.00000 105 D40 -0.00096 -0.03797 0.000001000.00000 106 D41 0.02252 -0.06557 0.000001000.00000 107 D42 0.00912 -0.05616 0.000001000.00000 108 D43 -0.01295 -0.03200 0.000001000.00000 109 D44 0.01053 -0.05960 0.000001000.00000 110 D45 -0.00286 -0.05019 0.000001000.00000 111 D46 0.16224 -0.08991 0.000001000.00000 112 D47 0.15163 -0.07797 0.000001000.00000 113 D48 0.01877 0.04075 0.000001000.00000 114 D49 0.00816 0.05269 0.000001000.00000 115 D50 -0.00034 0.02968 0.000001000.00000 116 D51 -0.01095 0.04163 0.000001000.00000 117 D52 -0.00945 -0.03364 0.000001000.00000 118 D53 0.00491 -0.05883 0.000001000.00000 119 D54 0.01824 -0.07455 0.000001000.00000 120 D55 0.04091 -0.02703 0.000001000.00000 121 D56 -0.04549 0.07046 0.000001000.00000 122 D57 0.11845 -0.13858 0.000001000.00000 123 D58 -0.06162 0.05716 0.000001000.00000 124 D59 0.10232 -0.15188 0.000001000.00000 125 D60 -0.10996 0.12961 0.000001000.00000 126 D61 -0.19636 0.22710 0.000001000.00000 127 D62 -0.03242 0.01806 0.000001000.00000 128 D63 0.04596 -0.06131 0.000001000.00000 129 D64 -0.04044 0.03618 0.000001000.00000 130 D65 0.12351 -0.17286 0.000001000.00000 131 D66 -0.00852 -0.01197 0.000001000.00000 132 D67 0.02817 -0.08333 0.000001000.00000 133 D68 0.07571 -0.10870 0.000001000.00000 134 D69 -0.00873 0.03765 0.000001000.00000 135 D70 -0.07224 0.07859 0.000001000.00000 136 D71 0.04524 -0.07139 0.000001000.00000 137 D72 -0.10478 0.12601 0.000001000.00000 138 D73 -0.03856 0.03189 0.000001000.00000 139 D74 0.11470 -0.17946 0.000001000.00000 140 D75 -0.08685 0.15795 0.000001000.00000 RFO step: Lambda0=1.187777886D-05 Lambda=-8.50398535D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00943181 RMS(Int)= 0.00010397 Iteration 2 RMS(Cart)= 0.00008690 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59038 0.00092 0.00000 0.00105 0.00104 2.59142 R2 4.12014 0.00007 0.00000 0.01576 0.01570 4.13584 R3 2.03027 0.00006 0.00000 0.00019 0.00019 2.03046 R4 2.02480 -0.00019 0.00000 -0.00090 -0.00091 2.02389 R5 2.63201 0.00044 0.00000 0.00381 0.00382 2.63583 R6 2.03071 -0.00009 0.00000 -0.00034 -0.00034 2.03038 R7 5.47904 -0.00001 0.00000 0.00411 0.00413 5.48318 R8 2.58848 0.00029 0.00000 -0.00250 -0.00249 2.58599 R9 2.03060 -0.00001 0.00000 -0.00007 -0.00007 2.03053 R10 4.21770 -0.00060 0.00000 -0.00218 -0.00231 4.21539 R11 2.02993 -0.00001 0.00000 -0.00009 -0.00009 2.02984 R12 2.02293 0.00001 0.00000 -0.00054 -0.00050 2.02244 R13 4.71246 -0.00022 0.00000 0.00341 0.00342 4.71587 R14 2.59886 0.00169 0.00000 0.00246 0.00245 2.60131 R15 4.51233 -0.00013 0.00000 -0.00085 -0.00094 4.51139 R16 2.02330 -0.00005 0.00000 -0.00034 -0.00028 2.02302 R17 2.02920 -0.00010 0.00000 -0.00041 -0.00035 2.02885 R18 2.02967 0.00007 0.00000 -0.00024 -0.00025 2.02942 R19 2.02574 -0.00035 0.00000 -0.00099 -0.00095 2.02478 R20 4.42684 0.00001 0.00000 -0.01328 -0.01324 4.41360 R21 4.42356 -0.00009 0.00000 0.00268 0.00279 4.42635 A1 1.77684 -0.00001 0.00000 0.00112 0.00109 1.77793 A2 2.08971 0.00011 0.00000 0.00300 0.00301 2.09271 A3 2.10614 0.00000 0.00000 0.00116 0.00115 2.10730 A4 1.79960 0.00000 0.00000 -0.00119 -0.00119 1.79841 A5 1.52069 -0.00012 0.00000 -0.00843 -0.00843 1.51226 A6 1.99972 -0.00006 0.00000 -0.00073 -0.00075 1.99897 A7 2.11914 -0.00010 0.00000 0.00151 0.00149 2.12063 A8 2.07324 0.00020 0.00000 0.00045 0.00046 2.07370 A9 1.02804 -0.00016 0.00000 -0.00586 -0.00587 1.02217 A10 2.06547 -0.00010 0.00000 -0.00169 -0.00168 2.06379 A11 1.75877 -0.00011 0.00000 0.00384 0.00376 1.76253 A12 1.72208 0.00030 0.00000 0.00370 0.00375 1.72583 A13 2.12304 0.00019 0.00000 -0.00120 -0.00124 2.12180 A14 2.06315 0.00003 0.00000 0.00137 0.00138 2.06453 A15 2.07460 -0.00022 0.00000 -0.00051 -0.00049 2.07411 A16 1.76634 0.00012 0.00000 -0.00159 -0.00162 1.76472 A17 2.09407 -0.00008 0.00000 0.00226 0.00227 2.09634 A18 2.11451 -0.00002 0.00000 -0.00309 -0.00306 2.11145 A19 1.62884 0.00005 0.00000 -0.01191 -0.01189 1.61695 A20 1.81117 -0.00001 0.00000 0.00118 0.00115 1.81233 A21 1.48160 0.00021 0.00000 0.00069 0.00070 1.48229 A22 2.00272 -0.00002 0.00000 0.00056 0.00054 2.00325 A23 1.52433 0.00001 0.00000 0.01067 0.01073 1.53506 A24 1.91064 0.00023 0.00000 0.00359 0.00341 1.91405 A25 1.89854 0.00002 0.00000 0.00056 0.00046 1.89900 A26 1.58981 0.00019 0.00000 0.00305 0.00311 1.59292 A27 1.59076 0.00000 0.00000 -0.00872 -0.00874 1.58202 A28 1.72761 0.00000 0.00000 -0.01015 -0.01019 1.71742 A29 2.10141 -0.00015 0.00000 -0.00411 -0.00408 2.09734 A30 2.08858 0.00007 0.00000 0.00471 0.00472 2.09330 A31 2.03653 0.00023 0.00000 0.00670 0.00658 2.04311 A32 2.01106 -0.00001 0.00000 0.00159 0.00157 2.01263 A33 1.91268 -0.00008 0.00000 -0.00081 -0.00095 1.91173 A34 1.58214 0.00011 0.00000 0.00059 0.00060 1.58273 A35 1.63012 -0.00020 0.00000 -0.01429 -0.01423 1.61589 A36 2.08273 0.00013 0.00000 0.00455 0.00455 2.08729 A37 2.09488 -0.00017 0.00000 -0.00162 -0.00168 2.09320 A38 2.00219 0.00014 0.00000 0.00422 0.00417 2.00637 A39 1.43584 0.00017 0.00000 0.01420 0.01421 1.45005 A40 1.19711 -0.00024 0.00000 -0.00068 -0.00071 1.19640 A41 1.49182 -0.00027 0.00000 -0.01068 -0.01080 1.48102 A42 1.10809 -0.00020 0.00000 -0.00260 -0.00267 1.10542 A43 1.37609 -0.00014 0.00000 0.00515 0.00509 1.38118 A44 1.29378 0.00034 0.00000 0.00645 0.00639 1.30017 D1 -1.03676 0.00014 0.00000 0.00338 0.00342 -1.03333 D2 1.86089 0.00012 0.00000 0.00443 0.00443 1.86532 D3 -3.00407 0.00009 0.00000 0.00267 0.00273 -3.00134 D4 -0.10643 0.00007 0.00000 0.00372 0.00374 -0.10269 D5 -1.54623 -0.00010 0.00000 0.00283 0.00279 -1.54345 D6 0.59856 -0.00001 0.00000 -0.00567 -0.00565 0.59292 D7 -2.78698 -0.00002 0.00000 -0.00462 -0.00464 -2.79162 D8 2.05640 -0.00019 0.00000 -0.00551 -0.00559 2.05082 D9 0.90907 -0.00020 0.00000 -0.02294 -0.02292 0.88616 D10 3.03144 -0.00004 0.00000 -0.01794 -0.01793 3.01351 D11 -1.24796 0.00011 0.00000 -0.01423 -0.01424 -1.26221 D12 3.08502 -0.00008 0.00000 -0.01963 -0.01962 3.06540 D13 -1.07580 0.00008 0.00000 -0.01463 -0.01463 -1.09043 D14 0.92798 0.00023 0.00000 -0.01092 -0.01094 0.91704 D15 -1.19846 -0.00017 0.00000 -0.02240 -0.02238 -1.22085 D16 0.92391 -0.00001 0.00000 -0.01740 -0.01740 0.90651 D17 2.92768 0.00014 0.00000 -0.01370 -0.01371 2.91398 D18 -2.15890 0.00008 0.00000 0.00848 0.00853 -2.15037 D19 1.42143 -0.00006 0.00000 -0.00036 -0.00033 1.42110 D20 -0.00650 -0.00002 0.00000 0.00304 0.00303 -0.00347 D21 2.90668 -0.00007 0.00000 0.00126 0.00120 2.90788 D22 -2.90519 -0.00004 0.00000 0.00170 0.00174 -2.90345 D23 0.00798 -0.00010 0.00000 -0.00008 -0.00009 0.00790 D24 -1.05382 0.00021 0.00000 0.00787 0.00791 -1.04591 D25 1.85936 0.00016 0.00000 0.00609 0.00609 1.86545 D26 -1.00848 0.00001 0.00000 -0.01611 -0.01613 -1.02462 D27 1.09162 -0.00002 0.00000 -0.01581 -0.01582 1.07580 D28 -3.07645 -0.00006 0.00000 -0.01531 -0.01530 -3.09175 D29 1.01456 0.00007 0.00000 0.00499 0.00496 1.01953 D30 2.99084 0.00010 0.00000 0.00637 0.00630 2.99713 D31 -0.56985 -0.00025 0.00000 0.00577 0.00575 -0.56410 D32 1.44023 0.00006 0.00000 0.00080 0.00067 1.44090 D33 -1.89716 0.00009 0.00000 0.00654 0.00656 -1.89060 D34 0.07911 0.00012 0.00000 0.00792 0.00789 0.08701 D35 2.80161 -0.00023 0.00000 0.00733 0.00735 2.80896 D36 -1.47150 0.00008 0.00000 0.00235 0.00227 -1.46923 D37 -0.85443 -0.00005 0.00000 -0.02315 -0.02319 -0.87762 D38 1.28809 -0.00013 0.00000 -0.02620 -0.02620 1.26189 D39 -2.98344 -0.00013 0.00000 -0.02478 -0.02481 -3.00825 D40 -3.03546 0.00000 0.00000 -0.02545 -0.02548 -3.06094 D41 -0.89294 -0.00009 0.00000 -0.02850 -0.02849 -0.92143 D42 1.11872 -0.00009 0.00000 -0.02708 -0.02710 1.09162 D43 1.25359 -0.00003 0.00000 -0.02620 -0.02621 1.22739 D44 -2.88708 -0.00011 0.00000 -0.02925 -0.02921 -2.91629 D45 -0.87542 -0.00011 0.00000 -0.02783 -0.02782 -0.90324 D46 1.74556 0.00026 0.00000 -0.00149 -0.00153 1.74404 D47 2.10660 0.00029 0.00000 0.00736 0.00720 2.11380 D48 -1.79463 -0.00008 0.00000 -0.00162 -0.00159 -1.79622 D49 -1.43359 -0.00005 0.00000 0.00723 0.00714 -1.42645 D50 -0.11489 0.00004 0.00000 0.01294 0.01297 -0.10192 D51 0.24615 0.00007 0.00000 0.02179 0.02170 0.26784 D52 -1.90828 -0.00017 0.00000 -0.02276 -0.02278 -1.93105 D53 2.28236 -0.00008 0.00000 -0.02570 -0.02565 2.25671 D54 0.26923 -0.00009 0.00000 -0.03066 -0.03066 0.23857 D55 -0.02841 0.00008 0.00000 0.02456 0.02455 -0.00386 D56 -1.81464 -0.00006 0.00000 0.02214 0.02221 -1.79243 D57 1.82449 -0.00032 0.00000 0.00491 0.00493 1.82941 D58 -1.37067 -0.00003 0.00000 0.01728 0.01724 -1.35343 D59 2.26845 -0.00030 0.00000 0.00005 -0.00004 2.26841 D60 -1.82387 -0.00010 0.00000 0.02233 0.02231 -1.80157 D61 2.67309 -0.00024 0.00000 0.01991 0.01996 2.69305 D62 0.02902 -0.00050 0.00000 0.00268 0.00268 0.03171 D63 1.76208 0.00013 0.00000 0.01631 0.01621 1.77829 D64 -0.02414 -0.00001 0.00000 0.01390 0.01386 -0.01028 D65 -2.66821 -0.00027 0.00000 -0.00334 -0.00342 -2.67162 D66 -1.99659 -0.00004 0.00000 -0.02292 -0.02289 -2.01948 D67 0.28561 -0.00009 0.00000 -0.03204 -0.03210 0.25351 D68 1.96541 0.00011 0.00000 0.00154 0.00146 1.96687 D69 -0.12616 0.00003 0.00000 0.01384 0.01391 -0.11226 D70 -1.60183 -0.00009 0.00000 0.00815 0.00814 -1.59368 D71 1.59180 0.00003 0.00000 0.00536 0.00529 1.59709 D72 -2.02202 0.00020 0.00000 0.02010 0.02012 -2.00190 D73 -1.53293 0.00040 0.00000 0.01223 0.01222 -1.52071 D74 2.08445 0.00015 0.00000 -0.00444 -0.00450 2.07995 D75 0.86782 0.00001 0.00000 -0.01144 -0.01151 0.85631 Item Value Threshold Converged? Maximum Force 0.001688 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.042118 0.001800 NO RMS Displacement 0.009432 0.001200 NO Predicted change in Energy=-3.752514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173156 1.509255 -0.845581 2 6 0 -0.181190 0.749720 0.239806 3 6 0 -0.215245 -0.643172 0.174828 4 6 0 0.099292 -1.314638 -0.975324 5 6 0 2.179704 -0.595828 -1.337485 6 6 0 2.192966 0.778807 -1.266006 7 1 0 0.316568 2.568298 -0.734449 8 1 0 -0.078760 1.196384 -1.838398 9 1 0 -0.216751 1.214625 1.207793 10 1 0 -0.283098 -1.194359 1.094699 11 1 0 0.195119 -2.384457 -0.965714 12 1 0 -0.112484 -0.891884 -1.935436 13 1 0 2.549370 -1.180618 -0.520530 14 1 0 2.194313 -1.082757 -2.294221 15 1 0 2.227516 1.356592 -2.170598 16 1 0 2.600914 1.265366 -0.402939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371320 0.000000 3 C 2.413510 1.394822 0.000000 4 C 2.827837 2.411801 1.368448 0.000000 5 C 2.949504 3.142000 2.832862 2.230686 0.000000 6 C 2.188594 2.811571 3.146030 2.974976 1.376556 7 H 1.074472 2.122301 3.379814 3.896463 3.721104 8 H 1.070997 2.128129 2.730507 2.661171 2.926362 9 H 2.110730 1.074430 2.125659 3.356047 3.936898 10 H 3.358926 2.126187 1.074512 2.108479 3.512713 11 H 3.895626 3.379046 2.121629 1.074145 2.697403 12 H 2.652327 2.726034 2.127353 1.070227 2.387325 13 H 3.603813 3.429326 2.900943 2.495533 1.070536 14 H 3.591958 3.927121 3.477845 2.486437 1.073619 15 H 2.449361 3.461243 3.932830 3.618492 2.123277 16 H 2.479804 2.901572 3.450664 3.638978 2.124814 6 7 8 9 10 6 C 0.000000 7 H 2.646828 0.000000 8 H 2.379651 1.804753 0.000000 9 H 3.480855 2.426760 3.049369 0.000000 10 H 3.949330 4.226461 3.789521 2.412549 0.000000 11 H 3.753373 4.959638 3.695809 4.224590 2.427000 12 H 2.924799 3.687724 2.090793 3.785252 3.049970 13 H 2.126524 4.368700 3.780738 4.046692 3.260680 14 H 2.126653 4.391926 3.251018 4.832731 4.199381 15 H 1.073925 2.680014 2.335579 4.172303 4.844863 16 H 1.071469 2.650617 3.040716 3.245962 4.075622 11 12 13 14 15 11 H 0.000000 12 H 1.806310 0.000000 13 H 2.681402 3.028332 0.000000 14 H 2.730591 2.342322 1.811525 0.000000 15 H 4.424684 3.253697 3.043641 2.442705 0.000000 16 H 4.407468 3.790093 2.449351 3.042360 1.808968 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 0.350321 1.424618 0.495874 2 6 0 1.254141 0.756446 -0.289731 3 6 0 1.328529 -0.636389 -0.291774 4 6 0 0.506283 -1.398913 0.492522 5 6 0 -1.501364 -0.752261 -0.233535 6 6 0 -1.553581 0.623290 -0.227296 7 1 0 0.224867 2.485858 0.383983 8 1 0 0.073599 1.043069 1.457581 9 1 0 1.755632 1.293591 -1.073557 10 1 0 1.890295 -1.115197 -1.072631 11 1 0 0.489564 -2.466707 0.377094 12 1 0 0.170481 -1.045441 1.445244 13 1 0 -1.365130 -1.281299 -1.154191 14 1 0 -1.977895 -1.310086 0.550307 15 1 0 -2.080488 1.130448 0.559136 16 1 0 -1.486898 1.165019 -1.149320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402472 3.6274990 2.3549496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5501175280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000700 -0.000044 0.000836 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.603136697 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.001243194 -0.000329821 0.001008146 2 6 0.000391585 0.000540244 -0.000170530 3 6 -0.000231905 0.000340942 0.000219127 4 6 0.001127421 0.000385523 -0.000541968 5 6 -0.001046874 0.000558098 0.000251322 6 6 0.001534218 -0.001093490 -0.000797052 7 1 -0.000042468 -0.000090582 0.000113001 8 1 0.000113700 -0.000149461 0.000017431 9 1 -0.000278589 -0.000024395 0.000053958 10 1 -0.000066473 0.000146754 0.000076715 11 1 0.000024981 -0.000001588 0.000013702 12 1 -0.000584855 -0.000073878 -0.000165802 13 1 0.000538471 0.000124426 -0.000085755 14 1 0.000076807 0.000086956 0.000057167 15 1 0.000508789 -0.000174211 -0.000130924 16 1 -0.000821613 -0.000245515 0.000081461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534218 RMS 0.000513501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126458 RMS 0.000190726 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01529 0.00137 0.01842 0.02111 0.02487 Eigenvalues --- 0.02772 0.03094 0.03707 0.03765 0.04179 Eigenvalues --- 0.04258 0.04928 0.05090 0.05174 0.05568 Eigenvalues --- 0.05926 0.06077 0.07283 0.07482 0.07716 Eigenvalues --- 0.07935 0.08427 0.09333 0.09831 0.11961 Eigenvalues --- 0.12331 0.15419 0.16379 0.30272 0.31267 Eigenvalues --- 0.32548 0.33114 0.33869 0.34364 0.34541 Eigenvalues --- 0.34851 0.34853 0.35365 0.35917 0.37786 Eigenvalues --- 0.39029 0.453221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 R10 D35 D31 1 0.31741 0.22895 0.21668 0.21644 0.20152 D6 D7 D74 D65 D8 1 -0.18759 -0.18327 -0.17867 -0.17409 -0.15466 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03305 -0.07463 0.00018 -0.01529 2 R2 -0.05113 0.31741 -0.00017 0.00137 3 R3 -0.00437 -0.00022 0.00006 0.01842 4 R4 -0.00605 -0.00403 -0.00002 0.02111 5 R5 -0.04292 0.06409 -0.00006 0.02487 6 R6 -0.00701 -0.00002 0.00018 0.02772 7 R7 0.46339 -0.15268 -0.00005 0.03094 8 R8 0.02748 -0.06262 0.00018 0.03707 9 R9 -0.00698 -0.00119 -0.00008 0.03765 10 R10 -0.01151 0.21668 -0.00011 0.04179 11 R11 -0.00432 -0.00015 -0.00029 0.04258 12 R12 -0.01342 0.00209 0.00015 0.04928 13 R13 0.22460 -0.00553 0.00026 0.05090 14 R14 0.04496 -0.07631 0.00006 0.05174 15 R15 0.13571 0.01227 0.00003 0.05568 16 R16 -0.01219 -0.00038 -0.00005 0.05926 17 R17 0.00053 -0.00385 0.00015 0.06077 18 R18 -0.00675 -0.00118 0.00069 0.07283 19 R19 0.00442 -0.00509 -0.00021 0.07482 20 R20 0.18942 0.04424 -0.00027 0.07716 21 R21 0.16005 0.01550 -0.00010 0.07935 22 A1 0.13416 -0.06551 0.00052 0.08427 23 A2 -0.00943 0.04341 0.00004 0.09333 24 A3 -0.03671 -0.00302 -0.00031 0.09831 25 A4 -0.06382 0.00079 0.00012 0.11961 26 A5 0.05537 -0.07552 0.00028 0.12331 27 A6 -0.01176 0.01894 -0.00028 0.15419 28 A7 -0.02176 -0.00847 0.00074 0.16379 29 A8 -0.00177 -0.00106 -0.00035 0.30272 30 A9 -0.11991 0.09021 0.00043 0.31267 31 A10 0.01228 0.01014 -0.00014 0.32548 32 A11 0.00893 -0.02560 -0.00019 0.33114 33 A12 0.05877 -0.06497 0.00033 0.33869 34 A13 -0.01542 -0.00629 -0.00001 0.34364 35 A14 0.01096 0.00222 -0.00010 0.34541 36 A15 -0.00541 0.00103 -0.00002 0.34851 37 A16 0.09841 -0.02456 0.00003 0.34853 38 A17 -0.01054 0.02317 -0.00092 0.35365 39 A18 -0.03788 0.00708 -0.00079 0.35917 40 A19 0.11008 -0.04759 -0.00022 0.37786 41 A20 -0.04950 0.00301 -0.00060 0.39029 42 A21 0.08017 -0.09689 -0.00083 0.45322 43 A22 -0.00544 0.01575 0.000001000.00000 44 A23 -0.03475 0.02750 0.000001000.00000 45 A24 0.05328 -0.08755 0.000001000.00000 46 A25 -0.00128 -0.03359 0.000001000.00000 47 A26 0.13301 -0.11124 0.000001000.00000 48 A27 0.00743 -0.02411 0.000001000.00000 49 A28 -0.00270 -0.04546 0.000001000.00000 50 A29 -0.02941 0.02419 0.000001000.00000 51 A30 -0.01148 0.03263 0.000001000.00000 52 A31 0.11746 -0.10751 0.000001000.00000 53 A32 -0.01704 0.01397 0.000001000.00000 54 A33 -0.02868 -0.00134 0.000001000.00000 55 A34 0.09214 -0.09690 0.000001000.00000 56 A35 0.07870 -0.10131 0.000001000.00000 57 A36 -0.01905 0.05726 0.000001000.00000 58 A37 -0.01316 0.01442 0.000001000.00000 59 A38 -0.03250 0.01853 0.000001000.00000 60 A39 -0.02641 0.03679 0.000001000.00000 61 A40 -0.06540 0.10202 0.000001000.00000 62 A41 -0.07197 0.07122 0.000001000.00000 63 A42 -0.10614 0.10960 0.000001000.00000 64 A43 -0.05786 0.05229 0.000001000.00000 65 A44 -0.09444 0.12107 0.000001000.00000 66 D1 0.06289 -0.05730 0.000001000.00000 67 D2 0.01109 -0.05298 0.000001000.00000 68 D3 0.05130 -0.03202 0.000001000.00000 69 D4 -0.00051 -0.02770 0.000001000.00000 70 D5 -0.00395 0.00091 0.000001000.00000 71 D6 0.20125 -0.18759 0.000001000.00000 72 D7 0.14944 -0.18327 0.000001000.00000 73 D8 0.14600 -0.15466 0.000001000.00000 74 D9 -0.07956 0.05951 0.000001000.00000 75 D10 -0.06781 0.08021 0.000001000.00000 76 D11 -0.09256 0.08993 0.000001000.00000 77 D12 -0.05914 0.07985 0.000001000.00000 78 D13 -0.04739 0.10056 0.000001000.00000 79 D14 -0.07214 0.11028 0.000001000.00000 80 D15 -0.06121 0.08214 0.000001000.00000 81 D16 -0.04946 0.10284 0.000001000.00000 82 D17 -0.07421 0.11257 0.000001000.00000 83 D18 -0.15447 0.09540 0.000001000.00000 84 D19 -0.01309 -0.05873 0.000001000.00000 85 D20 -0.00055 0.01406 0.000001000.00000 86 D21 -0.05035 -0.00093 0.000001000.00000 87 D22 0.05282 0.01125 0.000001000.00000 88 D23 0.00303 -0.00374 0.000001000.00000 89 D24 0.13277 -0.07828 0.000001000.00000 90 D25 0.08297 -0.09328 0.000001000.00000 91 D26 -0.00061 -0.00910 0.000001000.00000 92 D27 -0.01565 -0.01587 0.000001000.00000 93 D28 0.01898 -0.03369 0.000001000.00000 94 D29 -0.06998 0.07343 0.000001000.00000 95 D30 -0.06604 0.07034 0.000001000.00000 96 D31 -0.21651 0.20152 0.000001000.00000 97 D32 -0.08922 0.06522 0.000001000.00000 98 D33 -0.02200 0.08836 0.000001000.00000 99 D34 -0.01806 0.08527 0.000001000.00000 100 D35 -0.16853 0.21644 0.000001000.00000 101 D36 -0.04124 0.08015 0.000001000.00000 102 D37 0.00348 -0.03280 0.000001000.00000 103 D38 0.02691 -0.06130 0.000001000.00000 104 D39 0.01313 -0.05059 0.000001000.00000 105 D40 -0.00760 -0.04897 0.000001000.00000 106 D41 0.01584 -0.07746 0.000001000.00000 107 D42 0.00206 -0.06675 0.000001000.00000 108 D43 -0.01976 -0.04293 0.000001000.00000 109 D44 0.00367 -0.07143 0.000001000.00000 110 D45 -0.01011 -0.06072 0.000001000.00000 111 D46 0.16185 -0.08609 0.000001000.00000 112 D47 0.15350 -0.07201 0.000001000.00000 113 D48 0.01827 0.04036 0.000001000.00000 114 D49 0.00992 0.05444 0.000001000.00000 115 D50 0.00220 0.03472 0.000001000.00000 116 D51 -0.00614 0.04880 0.000001000.00000 117 D52 -0.01501 -0.04496 0.000001000.00000 118 D53 -0.00173 -0.06975 0.000001000.00000 119 D54 0.01026 -0.08549 0.000001000.00000 120 D55 0.04685 -0.01548 0.000001000.00000 121 D56 -0.04004 0.07850 0.000001000.00000 122 D57 0.11982 -0.13719 0.000001000.00000 123 D58 -0.05745 0.06331 0.000001000.00000 124 D59 0.10241 -0.15238 0.000001000.00000 125 D60 -0.10481 0.13497 0.000001000.00000 126 D61 -0.19171 0.22895 0.000001000.00000 127 D62 -0.03184 0.01325 0.000001000.00000 128 D63 0.04986 -0.05237 0.000001000.00000 129 D64 -0.03704 0.04160 0.000001000.00000 130 D65 0.12282 -0.17409 0.000001000.00000 131 D66 -0.01460 -0.02207 0.000001000.00000 132 D67 0.01894 -0.09433 0.000001000.00000 133 D68 0.07566 -0.10454 0.000001000.00000 134 D69 -0.00523 0.04248 0.000001000.00000 135 D70 -0.07067 0.07891 0.000001000.00000 136 D71 0.04643 -0.06863 0.000001000.00000 137 D72 -0.10091 0.13502 0.000001000.00000 138 D73 -0.03574 0.03780 0.000001000.00000 139 D74 0.11382 -0.17867 0.000001000.00000 140 D75 -0.08941 0.14928 0.000001000.00000 RFO step: Lambda0=2.189394119D-06 Lambda=-5.16527273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00830261 RMS(Int)= 0.00007557 Iteration 2 RMS(Cart)= 0.00006318 RMS(Int)= 0.00003669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59142 -0.00089 0.00000 -0.00231 -0.00231 2.58911 R2 4.13584 0.00066 0.00000 0.00982 0.00977 4.14561 R3 2.03046 -0.00008 0.00000 -0.00042 -0.00042 2.03003 R4 2.02389 0.00009 0.00000 0.00031 0.00030 2.02419 R5 2.63583 -0.00043 0.00000 -0.00187 -0.00185 2.63398 R6 2.03038 0.00005 0.00000 0.00019 0.00019 2.03057 R7 5.48318 0.00002 0.00000 0.01603 0.01604 5.49922 R8 2.58599 0.00055 0.00000 0.00324 0.00326 2.58925 R9 2.03053 -0.00001 0.00000 -0.00001 -0.00001 2.03052 R10 4.21539 -0.00027 0.00000 -0.01142 -0.01149 4.20389 R11 2.02984 0.00000 0.00000 -0.00004 -0.00004 2.02980 R12 2.02244 0.00013 0.00000 0.00027 0.00030 2.02273 R13 4.71587 0.00003 0.00000 0.00811 0.00811 4.72398 R14 2.60131 -0.00113 0.00000 -0.00313 -0.00314 2.59818 R15 4.51139 0.00005 0.00000 0.00175 0.00171 4.51310 R16 2.02302 -0.00003 0.00000 -0.00008 -0.00004 2.02298 R17 2.02885 -0.00009 0.00000 -0.00035 -0.00032 2.02852 R18 2.02942 -0.00013 0.00000 -0.00064 -0.00064 2.02878 R19 2.02478 -0.00015 0.00000 -0.00053 -0.00051 2.02427 R20 4.41360 0.00038 0.00000 -0.00144 -0.00140 4.41220 R21 4.42635 0.00000 0.00000 0.00619 0.00625 4.43260 A1 1.77793 0.00027 0.00000 0.00510 0.00509 1.78302 A2 2.09271 -0.00022 0.00000 -0.00225 -0.00225 2.09047 A3 2.10730 0.00016 0.00000 0.00181 0.00182 2.10912 A4 1.79841 0.00000 0.00000 -0.00040 -0.00040 1.79801 A5 1.51226 -0.00033 0.00000 -0.00522 -0.00524 1.50702 A6 1.99897 0.00008 0.00000 0.00062 0.00061 1.99958 A7 2.12063 -0.00024 0.00000 -0.00175 -0.00178 2.11885 A8 2.07370 0.00017 0.00000 0.00180 0.00181 2.07551 A9 1.02217 0.00000 0.00000 -0.00800 -0.00800 1.01417 A10 2.06379 0.00008 0.00000 0.00056 0.00056 2.06434 A11 1.76253 -0.00025 0.00000 0.00214 0.00206 1.76459 A12 1.72583 0.00024 0.00000 0.00799 0.00802 1.73384 A13 2.12180 -0.00004 0.00000 -0.00132 -0.00133 2.12047 A14 2.06453 -0.00015 0.00000 -0.00122 -0.00122 2.06331 A15 2.07411 0.00018 0.00000 0.00259 0.00260 2.07672 A16 1.76472 0.00009 0.00000 0.00070 0.00067 1.76538 A17 2.09634 -0.00003 0.00000 0.00024 0.00024 2.09658 A18 2.11145 -0.00001 0.00000 -0.00192 -0.00190 2.10955 A19 1.61695 0.00008 0.00000 -0.00698 -0.00695 1.61000 A20 1.81233 -0.00007 0.00000 -0.00078 -0.00078 1.81155 A21 1.48229 0.00013 0.00000 0.00631 0.00632 1.48861 A22 2.00325 -0.00002 0.00000 -0.00083 -0.00086 2.00239 A23 1.53506 -0.00005 0.00000 0.00652 0.00655 1.54161 A24 1.91405 0.00012 0.00000 0.00745 0.00735 1.92140 A25 1.89900 0.00002 0.00000 0.00120 0.00112 1.90012 A26 1.59292 0.00015 0.00000 0.01021 0.01027 1.60319 A27 1.58202 0.00002 0.00000 -0.00503 -0.00504 1.57698 A28 1.71742 0.00001 0.00000 -0.00725 -0.00730 1.71012 A29 2.09734 -0.00009 0.00000 -0.00426 -0.00425 2.09309 A30 2.09330 -0.00003 0.00000 0.00073 0.00073 2.09403 A31 2.04311 0.00019 0.00000 0.01261 0.01256 2.05567 A32 2.01263 0.00004 0.00000 0.00097 0.00095 2.01358 A33 1.91173 -0.00008 0.00000 -0.00225 -0.00236 1.90937 A34 1.58273 0.00024 0.00000 0.00728 0.00728 1.59001 A35 1.61589 -0.00025 0.00000 -0.00842 -0.00836 1.60753 A36 2.08729 -0.00015 0.00000 -0.00138 -0.00136 2.08592 A37 2.09320 0.00009 0.00000 0.00000 -0.00001 2.09319 A38 2.00637 0.00011 0.00000 0.00327 0.00328 2.00965 A39 1.45005 0.00031 0.00000 0.01197 0.01194 1.46199 A40 1.19640 -0.00016 0.00000 -0.00646 -0.00647 1.18993 A41 1.48102 -0.00016 0.00000 -0.01333 -0.01337 1.46765 A42 1.10542 -0.00014 0.00000 -0.00927 -0.00931 1.09611 A43 1.38118 -0.00015 0.00000 0.00034 0.00027 1.38145 A44 1.30017 0.00027 0.00000 0.00116 0.00112 1.30129 D1 -1.03333 0.00012 0.00000 0.00446 0.00450 -1.02883 D2 1.86532 0.00015 0.00000 0.00742 0.00742 1.87274 D3 -3.00134 0.00002 0.00000 0.00239 0.00244 -2.99891 D4 -0.10269 0.00006 0.00000 0.00535 0.00535 -0.09734 D5 -1.54345 -0.00015 0.00000 0.00100 0.00098 -1.54246 D6 0.59292 -0.00006 0.00000 0.00179 0.00181 0.59473 D7 -2.79162 -0.00003 0.00000 0.00475 0.00473 -2.78689 D8 2.05082 -0.00024 0.00000 0.00041 0.00036 2.05117 D9 0.88616 0.00014 0.00000 -0.01926 -0.01925 0.86690 D10 3.01351 0.00007 0.00000 -0.01819 -0.01820 2.99531 D11 -1.26221 0.00018 0.00000 -0.01480 -0.01483 -1.27704 D12 3.06540 0.00002 0.00000 -0.01974 -0.01972 3.04568 D13 -1.09043 -0.00006 0.00000 -0.01867 -0.01867 -1.10910 D14 0.91704 0.00006 0.00000 -0.01528 -0.01530 0.90173 D15 -1.22085 0.00003 0.00000 -0.02030 -0.02029 -1.24114 D16 0.90651 -0.00005 0.00000 -0.01924 -0.01924 0.88727 D17 2.91398 0.00007 0.00000 -0.01585 -0.01588 2.89810 D18 -2.15037 -0.00004 0.00000 0.00355 0.00361 -2.14675 D19 1.42110 -0.00005 0.00000 0.00371 0.00374 1.42485 D20 -0.00347 -0.00001 0.00000 0.00279 0.00278 -0.00069 D21 2.90788 0.00002 0.00000 0.00343 0.00338 2.91127 D22 -2.90345 -0.00005 0.00000 -0.00032 -0.00029 -2.90375 D23 0.00790 -0.00003 0.00000 0.00032 0.00032 0.00821 D24 -1.04591 0.00011 0.00000 0.01073 0.01075 -1.03515 D25 1.86545 0.00013 0.00000 0.01137 0.01136 1.87681 D26 -1.02462 0.00004 0.00000 -0.01323 -0.01324 -1.03786 D27 1.07580 -0.00009 0.00000 -0.01551 -0.01551 1.06029 D28 -3.09175 -0.00001 0.00000 -0.01170 -0.01167 -3.10342 D29 1.01953 0.00006 0.00000 0.00297 0.00295 1.02247 D30 2.99713 0.00003 0.00000 0.00261 0.00256 2.99969 D31 -0.56410 -0.00015 0.00000 -0.00452 -0.00455 -0.56865 D32 1.44090 0.00004 0.00000 -0.00089 -0.00100 1.43990 D33 -1.89060 0.00007 0.00000 0.00282 0.00283 -1.88777 D34 0.08701 0.00004 0.00000 0.00246 0.00244 0.08945 D35 2.80896 -0.00014 0.00000 -0.00468 -0.00466 2.80429 D36 -1.46923 0.00006 0.00000 -0.00105 -0.00112 -1.47034 D37 -0.87762 0.00001 0.00000 -0.01973 -0.01978 -0.89741 D38 1.26189 -0.00002 0.00000 -0.01979 -0.01978 1.24210 D39 -3.00825 0.00002 0.00000 -0.01874 -0.01877 -3.02702 D40 -3.06094 0.00002 0.00000 -0.01998 -0.02002 -3.08096 D41 -0.92143 0.00000 0.00000 -0.02004 -0.02001 -0.94145 D42 1.09162 0.00004 0.00000 -0.01899 -0.01900 1.07261 D43 1.22739 0.00002 0.00000 -0.02057 -0.02058 1.20681 D44 -2.91629 -0.00001 0.00000 -0.02063 -0.02058 -2.93687 D45 -0.90324 0.00003 0.00000 -0.01958 -0.01957 -0.92281 D46 1.74404 0.00019 0.00000 0.00453 0.00449 1.74853 D47 2.11380 0.00016 0.00000 0.01039 0.01031 2.12411 D48 -1.79622 0.00001 0.00000 -0.00199 -0.00199 -1.79821 D49 -1.42645 -0.00001 0.00000 0.00387 0.00383 -1.42262 D50 -0.10192 0.00000 0.00000 0.00914 0.00914 -0.09278 D51 0.26784 -0.00002 0.00000 0.01500 0.01496 0.28280 D52 -1.93105 -0.00006 0.00000 -0.01798 -0.01798 -1.94903 D53 2.25671 -0.00002 0.00000 -0.01854 -0.01850 2.23820 D54 0.23857 0.00000 0.00000 -0.02111 -0.02112 0.21744 D55 -0.00386 0.00017 0.00000 0.02272 0.02271 0.01886 D56 -1.79243 -0.00001 0.00000 0.01579 0.01584 -1.77658 D57 1.82941 -0.00016 0.00000 0.01050 0.01051 1.83992 D58 -1.35343 0.00002 0.00000 0.01197 0.01195 -1.34149 D59 2.26841 -0.00012 0.00000 0.00669 0.00661 2.27502 D60 -1.80157 0.00000 0.00000 0.01117 0.01115 -1.79041 D61 2.69305 -0.00018 0.00000 0.00423 0.00428 2.69734 D62 0.03171 -0.00032 0.00000 -0.00105 -0.00105 0.03065 D63 1.77829 0.00019 0.00000 0.01759 0.01752 1.79581 D64 -0.01028 0.00002 0.00000 0.01066 0.01065 0.00037 D65 -2.67162 -0.00013 0.00000 0.00537 0.00532 -2.66631 D66 -2.01948 0.00000 0.00000 -0.01836 -0.01833 -2.03781 D67 0.25351 0.00001 0.00000 -0.02171 -0.02178 0.23173 D68 1.96687 0.00010 0.00000 0.00682 0.00673 1.97360 D69 -0.11226 -0.00001 0.00000 0.00939 0.00944 -0.10282 D70 -1.59368 -0.00009 0.00000 0.00069 0.00067 -1.59301 D71 1.59709 0.00005 0.00000 0.00743 0.00737 1.60446 D72 -2.00190 0.00019 0.00000 0.01167 0.01167 -1.99023 D73 -1.52071 -0.00005 0.00000 0.00793 0.00794 -1.51277 D74 2.07995 -0.00012 0.00000 0.00405 0.00401 2.08395 D75 0.85631 0.00000 0.00000 -0.01646 -0.01650 0.83981 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.034433 0.001800 NO RMS Displacement 0.008307 0.001200 NO Predicted change in Energy=-2.492113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172723 1.509011 -0.838568 2 6 0 -0.181875 0.747679 0.243928 3 6 0 -0.216261 -0.643937 0.173101 4 6 0 0.101978 -1.309985 -0.981230 5 6 0 2.180108 -0.596971 -1.330296 6 6 0 2.193816 0.776796 -1.276332 7 1 0 0.318580 2.566903 -0.721961 8 1 0 -0.080063 1.201231 -1.832926 9 1 0 -0.220244 1.209152 1.213559 10 1 0 -0.287511 -1.197781 1.091110 11 1 0 0.195511 -2.380026 -0.977931 12 1 0 -0.111610 -0.882133 -1.938856 13 1 0 2.551753 -1.167607 -0.504308 14 1 0 2.199118 -1.096673 -2.280152 15 1 0 2.223214 1.341679 -2.188819 16 1 0 2.602152 1.273995 -0.419874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370096 0.000000 3 C 2.410387 1.393842 0.000000 4 C 2.823490 2.411549 1.370174 0.000000 5 C 2.950687 3.140897 2.829310 2.224604 0.000000 6 C 2.193762 2.820629 3.150843 2.969432 1.374895 7 H 1.074248 2.119664 3.375898 3.891580 3.720949 8 H 1.071156 2.128238 2.728982 2.657956 2.931645 9 H 2.110821 1.074529 2.125207 3.356632 3.936365 10 H 3.355919 2.124544 1.074504 2.111608 3.509035 11 H 3.891599 3.379038 2.123308 1.074126 2.691110 12 H 2.647460 2.725027 2.127922 1.070385 2.388229 13 H 3.596637 3.420658 2.897415 2.499825 1.070515 14 H 3.601948 3.929598 3.472388 2.476024 1.073447 15 H 2.460831 3.472110 3.933494 3.604058 2.120680 16 H 2.476422 2.910060 3.460280 3.639086 2.123089 6 7 8 9 10 6 C 0.000000 7 H 2.651098 0.000000 8 H 2.379173 1.805054 0.000000 9 H 3.494878 2.424883 3.049719 0.000000 10 H 3.957363 4.222253 3.787912 2.410983 0.000000 11 H 3.748038 4.955075 3.692202 4.225834 2.431449 12 H 2.916500 3.682628 2.086294 3.784573 3.051437 13 H 2.122462 4.356719 3.781940 4.035345 3.256944 14 H 2.125457 4.402973 3.267267 4.834889 4.190340 15 H 1.073586 2.698236 2.334838 4.190969 4.848766 16 H 1.071199 2.641509 3.032538 3.261629 4.091809 11 12 13 14 15 11 H 0.000000 12 H 1.805930 0.000000 13 H 2.691868 3.038573 0.000000 14 H 2.712419 2.345628 1.811907 0.000000 15 H 4.407825 3.234072 3.040071 2.440181 0.000000 16 H 4.410807 3.784270 2.443582 3.040253 1.810343 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 0.368315 1.421137 0.491459 2 6 0 1.264803 0.742492 -0.291429 3 6 0 1.322471 -0.650154 -0.289121 4 6 0 0.486484 -1.399875 0.496004 5 6 0 -1.505088 -0.737522 -0.241418 6 6 0 -1.552914 0.636368 -0.219604 7 1 0 0.254343 2.482865 0.374189 8 1 0 0.086790 1.046711 1.454748 9 1 0 1.775632 1.271844 -1.074661 10 1 0 1.882073 -1.136775 -1.066685 11 1 0 0.457897 -2.468013 0.386407 12 1 0 0.156119 -1.038419 1.447809 13 1 0 -1.371163 -1.252545 -1.170298 14 1 0 -1.987385 -1.303381 0.532844 15 1 0 -2.074365 1.134877 0.575485 16 1 0 -1.484361 1.188161 -1.135187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4503624 3.6228500 2.3553757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5978499519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000043 0.000258 0.005102 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.603155021 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000766501 0.001023377 -0.000043885 2 6 0.000287679 0.000178140 0.000240044 3 6 -0.000064689 -0.000869545 -0.000546952 4 6 0.000699599 0.000743295 0.000757498 5 6 -0.000951219 -0.001006936 0.000297982 6 6 0.000835723 0.000317478 -0.000317282 7 1 -0.000068511 0.000164770 -0.000169697 8 1 0.000103800 -0.000135341 0.000247704 9 1 -0.000131186 -0.000006895 -0.000070020 10 1 0.000060023 -0.000196589 -0.000134783 11 1 0.000032805 -0.000035653 0.000148257 12 1 -0.000354303 -0.000085334 -0.000127246 13 1 0.000238912 -0.000387395 -0.000145798 14 1 0.000215370 0.000007410 -0.000032090 15 1 0.000358814 0.000333391 -0.000097700 16 1 -0.000496314 -0.000044174 -0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023377 RMS 0.000422594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041399 RMS 0.000166069 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01523 0.00142 0.01837 0.02109 0.02477 Eigenvalues --- 0.02755 0.03100 0.03699 0.03752 0.04186 Eigenvalues --- 0.04234 0.04925 0.05097 0.05175 0.05574 Eigenvalues --- 0.05900 0.06056 0.07231 0.07470 0.07725 Eigenvalues --- 0.07946 0.08410 0.09317 0.09853 0.11953 Eigenvalues --- 0.12355 0.15433 0.16384 0.30290 0.31255 Eigenvalues --- 0.32619 0.33066 0.33840 0.34364 0.34542 Eigenvalues --- 0.34851 0.34853 0.35427 0.35925 0.37795 Eigenvalues --- 0.38999 0.453771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D61 D35 R10 D31 1 0.32234 0.23268 0.21593 0.21060 0.20073 D6 D7 D74 D65 D8 1 -0.18752 -0.18202 -0.17700 -0.17079 -0.15541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.07369 0.00013 -0.01523 2 R2 -0.04934 0.32234 0.00004 0.00142 3 R3 -0.00438 -0.00003 -0.00001 0.01837 4 R4 -0.00599 -0.00442 -0.00008 0.02109 5 R5 -0.04296 0.06497 0.00001 0.02477 6 R6 -0.00686 -0.00014 0.00009 0.02755 7 R7 0.46136 -0.14579 0.00005 0.03100 8 R8 0.02848 -0.06344 0.00020 0.03699 9 R9 -0.00687 -0.00123 -0.00006 0.03752 10 R10 -0.01483 0.21060 0.00000 0.04186 11 R11 -0.00423 -0.00012 0.00023 0.04234 12 R12 -0.01301 0.00218 0.00011 0.04925 13 R13 0.22318 -0.00280 0.00028 0.05097 14 R14 0.04394 -0.07438 -0.00008 0.05175 15 R15 0.13469 0.01159 0.00013 0.05574 16 R16 -0.01169 -0.00018 -0.00002 0.05900 17 R17 0.00054 -0.00380 0.00045 0.06056 18 R18 -0.00683 -0.00094 0.00047 0.07231 19 R19 0.00429 -0.00529 -0.00021 0.07470 20 R20 0.18726 0.04012 -0.00012 0.07725 21 R21 0.15933 0.01951 0.00005 0.07946 22 A1 0.13427 -0.06501 0.00042 0.08410 23 A2 -0.00985 0.04422 0.00015 0.09317 24 A3 -0.03576 -0.00304 -0.00016 0.09853 25 A4 -0.06307 0.00113 -0.00029 0.11953 26 A5 0.05321 -0.07764 -0.00008 0.12355 27 A6 -0.01172 0.01856 0.00035 0.15433 28 A7 -0.02204 -0.00741 0.00004 0.16384 29 A8 -0.00099 -0.00147 -0.00001 0.30290 30 A9 -0.12048 0.08585 -0.00002 0.31255 31 A10 0.01224 0.00974 0.00017 0.32619 32 A11 0.00880 -0.02344 0.00006 0.33066 33 A12 0.06043 -0.06141 -0.00018 0.33840 34 A13 -0.01505 -0.00644 0.00005 0.34364 35 A14 0.01037 0.00295 0.00014 0.34542 36 A15 -0.00499 0.00038 -0.00001 0.34851 37 A16 0.09782 -0.02498 -0.00003 0.34853 38 A17 -0.01082 0.02365 0.00094 0.35427 39 A18 -0.03869 0.00628 0.00052 0.35925 40 A19 0.10866 -0.05253 0.00021 0.37795 41 A20 -0.04893 0.00301 0.00017 0.38999 42 A21 0.08137 -0.09461 0.00117 0.45377 43 A22 -0.00563 0.01606 0.000001000.00000 44 A23 -0.03329 0.03172 0.000001000.00000 45 A24 0.05445 -0.08459 0.000001000.00000 46 A25 -0.00092 -0.03292 0.000001000.00000 47 A26 0.13445 -0.10730 0.000001000.00000 48 A27 0.00651 -0.02669 0.000001000.00000 49 A28 -0.00343 -0.04987 0.000001000.00000 50 A29 -0.03081 0.02349 0.000001000.00000 51 A30 -0.01143 0.03353 0.000001000.00000 52 A31 0.11933 -0.10262 0.000001000.00000 53 A32 -0.01692 0.01400 0.000001000.00000 54 A33 -0.02937 -0.00157 0.000001000.00000 55 A34 0.09328 -0.09469 0.000001000.00000 56 A35 0.07610 -0.10612 0.000001000.00000 57 A36 -0.01908 0.05791 0.000001000.00000 58 A37 -0.01276 0.01364 0.000001000.00000 59 A38 -0.03125 0.01909 0.000001000.00000 60 A39 -0.02391 0.04385 0.000001000.00000 61 A40 -0.06660 0.09924 0.000001000.00000 62 A41 -0.07385 0.06355 0.000001000.00000 63 A42 -0.10728 0.10541 0.000001000.00000 64 A43 -0.05798 0.05416 0.000001000.00000 65 A44 -0.09326 0.12124 0.000001000.00000 66 D1 0.06408 -0.05470 0.000001000.00000 67 D2 0.01380 -0.04920 0.000001000.00000 68 D3 0.05178 -0.03085 0.000001000.00000 69 D4 0.00149 -0.02535 0.000001000.00000 70 D5 -0.00352 0.00126 0.000001000.00000 71 D6 0.20041 -0.18752 0.000001000.00000 72 D7 0.15013 -0.18202 0.000001000.00000 73 D8 0.14512 -0.15541 0.000001000.00000 74 D9 -0.08374 0.04669 0.000001000.00000 75 D10 -0.07178 0.06886 0.000001000.00000 76 D11 -0.09551 0.07918 0.000001000.00000 77 D12 -0.06342 0.06820 0.000001000.00000 78 D13 -0.05146 0.09037 0.000001000.00000 79 D14 -0.07519 0.10069 0.000001000.00000 80 D15 -0.06568 0.06983 0.000001000.00000 81 D16 -0.05372 0.09200 0.000001000.00000 82 D17 -0.07745 0.10233 0.000001000.00000 83 D18 -0.15208 0.09839 0.000001000.00000 84 D19 -0.01157 -0.05730 0.000001000.00000 85 D20 0.00015 0.01579 0.000001000.00000 86 D21 -0.04858 0.00038 0.000001000.00000 87 D22 0.05184 0.01180 0.000001000.00000 88 D23 0.00312 -0.00361 0.000001000.00000 89 D24 0.13404 -0.07255 0.000001000.00000 90 D25 0.08531 -0.08795 0.000001000.00000 91 D26 -0.00356 -0.01917 0.000001000.00000 92 D27 -0.01872 -0.02538 0.000001000.00000 93 D28 0.01706 -0.04262 0.000001000.00000 94 D29 -0.06957 0.07503 0.000001000.00000 95 D30 -0.06547 0.07186 0.000001000.00000 96 D31 -0.21666 0.20073 0.000001000.00000 97 D32 -0.08962 0.06485 0.000001000.00000 98 D33 -0.02243 0.09023 0.000001000.00000 99 D34 -0.01833 0.08707 0.000001000.00000 100 D35 -0.16952 0.21593 0.000001000.00000 101 D36 -0.04248 0.08006 0.000001000.00000 102 D37 -0.00043 -0.04426 0.000001000.00000 103 D38 0.02315 -0.07290 0.000001000.00000 104 D39 0.00946 -0.06231 0.000001000.00000 105 D40 -0.01109 -0.06078 0.000001000.00000 106 D41 0.01249 -0.08943 0.000001000.00000 107 D42 -0.00120 -0.07884 0.000001000.00000 108 D43 -0.02318 -0.05542 0.000001000.00000 109 D44 0.00040 -0.08407 0.000001000.00000 110 D45 -0.01329 -0.07348 0.000001000.00000 111 D46 0.16128 -0.08501 0.000001000.00000 112 D47 0.15418 -0.06808 0.000001000.00000 113 D48 0.01709 0.03925 0.000001000.00000 114 D49 0.00999 0.05618 0.000001000.00000 115 D50 0.00331 0.04019 0.000001000.00000 116 D51 -0.00380 0.05712 0.000001000.00000 117 D52 -0.01791 -0.05537 0.000001000.00000 118 D53 -0.00494 -0.08052 0.000001000.00000 119 D54 0.00631 -0.09802 0.000001000.00000 120 D55 0.05077 -0.00351 0.000001000.00000 121 D56 -0.03700 0.08743 0.000001000.00000 122 D57 0.12017 -0.13152 0.000001000.00000 123 D58 -0.05507 0.07005 0.000001000.00000 124 D59 0.10210 -0.14890 0.000001000.00000 125 D60 -0.10210 0.14175 0.000001000.00000 126 D61 -0.18986 0.23268 0.000001000.00000 127 D62 -0.03269 0.01374 0.000001000.00000 128 D63 0.05290 -0.04278 0.000001000.00000 129 D64 -0.03486 0.04816 0.000001000.00000 130 D65 0.12231 -0.17079 0.000001000.00000 131 D66 -0.01784 -0.03343 0.000001000.00000 132 D67 0.01426 -0.10748 0.000001000.00000 133 D68 0.07625 -0.10111 0.000001000.00000 134 D69 -0.00363 0.04832 0.000001000.00000 135 D70 -0.07035 0.07993 0.000001000.00000 136 D71 0.04749 -0.06443 0.000001000.00000 137 D72 -0.09778 0.14236 0.000001000.00000 138 D73 -0.03383 0.04306 0.000001000.00000 139 D74 0.11388 -0.17700 0.000001000.00000 140 D75 -0.09231 0.13973 0.000001000.00000 RFO step: Lambda0=1.148785924D-06 Lambda=-2.45729307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242207 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58911 0.00042 0.00000 0.00221 0.00221 2.59132 R2 4.14561 0.00036 0.00000 0.00425 0.00425 4.14986 R3 2.03003 0.00013 0.00000 0.00043 0.00043 2.03046 R4 2.02419 -0.00019 0.00000 -0.00053 -0.00053 2.02366 R5 2.63398 0.00078 0.00000 0.00104 0.00104 2.63502 R6 2.03057 -0.00006 0.00000 -0.00020 -0.00020 2.03037 R7 5.49922 -0.00001 0.00000 0.00234 0.00234 5.50155 R8 2.58925 -0.00069 0.00000 -0.00158 -0.00159 2.58767 R9 2.03052 -0.00002 0.00000 -0.00005 -0.00005 2.03047 R10 4.20389 -0.00024 0.00000 -0.00853 -0.00854 4.19536 R11 2.02980 0.00004 0.00000 0.00013 0.00013 2.02993 R12 2.02273 0.00014 0.00000 0.00018 0.00018 2.02292 R13 4.72398 -0.00014 0.00000 -0.00210 -0.00210 4.72189 R14 2.59818 0.00104 0.00000 0.00377 0.00378 2.60195 R15 4.51310 -0.00006 0.00000 -0.00227 -0.00227 4.51083 R16 2.02298 0.00017 0.00000 0.00040 0.00040 2.02338 R17 2.02852 0.00000 0.00000 0.00018 0.00018 2.02870 R18 2.02878 0.00026 0.00000 0.00056 0.00055 2.02934 R19 2.02427 -0.00011 0.00000 -0.00034 -0.00034 2.02394 R20 4.41220 0.00023 0.00000 0.00358 0.00358 4.41578 R21 4.43260 0.00009 0.00000 0.00273 0.00274 4.43533 A1 1.78302 -0.00025 0.00000 -0.00083 -0.00083 1.78219 A2 2.09047 0.00018 0.00000 0.00138 0.00138 2.09185 A3 2.10912 -0.00008 0.00000 -0.00080 -0.00080 2.10833 A4 1.79801 0.00012 0.00000 0.00164 0.00164 1.79965 A5 1.50702 -0.00003 0.00000 -0.00144 -0.00144 1.50558 A6 1.99958 -0.00004 0.00000 -0.00043 -0.00043 1.99915 A7 2.11885 0.00007 0.00000 0.00171 0.00171 2.12056 A8 2.07551 -0.00005 0.00000 -0.00072 -0.00072 2.07479 A9 1.01417 0.00009 0.00000 -0.00170 -0.00170 1.01247 A10 2.06434 0.00000 0.00000 -0.00056 -0.00056 2.06378 A11 1.76459 -0.00010 0.00000 0.00024 0.00023 1.76482 A12 1.73384 0.00007 0.00000 0.00343 0.00344 1.73728 A13 2.12047 0.00014 0.00000 0.00036 0.00036 2.12083 A14 2.06331 0.00018 0.00000 0.00147 0.00147 2.06478 A15 2.07672 -0.00032 0.00000 -0.00184 -0.00184 2.07488 A16 1.76538 0.00010 0.00000 0.00124 0.00124 1.76662 A17 2.09658 -0.00006 0.00000 -0.00090 -0.00091 2.09568 A18 2.10955 -0.00001 0.00000 -0.00066 -0.00067 2.10889 A19 1.61000 0.00010 0.00000 0.00019 0.00019 1.61020 A20 1.81155 -0.00004 0.00000 0.00003 0.00003 1.81157 A21 1.48861 0.00005 0.00000 0.00282 0.00282 1.49143 A22 2.00239 0.00002 0.00000 -0.00006 -0.00007 2.00233 A23 1.54161 -0.00010 0.00000 0.00043 0.00043 1.54204 A24 1.92140 0.00010 0.00000 0.00327 0.00327 1.92467 A25 1.90012 0.00000 0.00000 0.00107 0.00106 1.90118 A26 1.60319 0.00000 0.00000 0.00302 0.00302 1.60621 A27 1.57698 0.00011 0.00000 0.00124 0.00124 1.57822 A28 1.71012 -0.00002 0.00000 -0.00088 -0.00089 1.70923 A29 2.09309 0.00005 0.00000 0.00033 0.00032 2.09341 A30 2.09403 -0.00004 0.00000 -0.00091 -0.00091 2.09312 A31 2.05567 0.00004 0.00000 0.00364 0.00364 2.05931 A32 2.01358 -0.00006 0.00000 -0.00179 -0.00180 2.01178 A33 1.90937 0.00001 0.00000 -0.00022 -0.00023 1.90914 A34 1.59001 -0.00008 0.00000 0.00268 0.00268 1.59269 A35 1.60753 -0.00005 0.00000 -0.00343 -0.00344 1.60409 A36 2.08592 0.00018 0.00000 0.00129 0.00129 2.08721 A37 2.09319 -0.00006 0.00000 0.00006 0.00006 2.09325 A38 2.00965 -0.00007 0.00000 -0.00097 -0.00097 2.00867 A39 1.46199 0.00008 0.00000 0.00308 0.00308 1.46507 A40 1.18993 -0.00010 0.00000 -0.00323 -0.00323 1.18670 A41 1.46765 -0.00008 0.00000 -0.00413 -0.00413 1.46352 A42 1.09611 -0.00005 0.00000 -0.00328 -0.00328 1.09283 A43 1.38145 -0.00004 0.00000 -0.00125 -0.00126 1.38019 A44 1.30129 0.00006 0.00000 0.00070 0.00070 1.30199 D1 -1.02883 0.00008 0.00000 0.00310 0.00311 -1.02572 D2 1.87274 0.00015 0.00000 0.00509 0.00509 1.87782 D3 -2.99891 0.00002 0.00000 0.00099 0.00099 -2.99791 D4 -0.09734 0.00008 0.00000 0.00297 0.00297 -0.09437 D5 -1.54246 -0.00010 0.00000 -0.00104 -0.00105 -1.54351 D6 0.59473 -0.00012 0.00000 0.00069 0.00069 0.59542 D7 -2.78689 -0.00006 0.00000 0.00267 0.00267 -2.78422 D8 2.05117 -0.00024 0.00000 -0.00135 -0.00135 2.04982 D9 0.86690 -0.00016 0.00000 -0.00734 -0.00733 0.85957 D10 2.99531 0.00000 0.00000 -0.00485 -0.00484 2.99047 D11 -1.27704 -0.00007 0.00000 -0.00582 -0.00582 -1.28286 D12 3.04568 -0.00002 0.00000 -0.00546 -0.00546 3.04022 D13 -1.10910 0.00015 0.00000 -0.00297 -0.00297 -1.11207 D14 0.90173 0.00007 0.00000 -0.00394 -0.00395 0.89779 D15 -1.24114 -0.00006 0.00000 -0.00617 -0.00617 -1.24731 D16 0.88727 0.00010 0.00000 -0.00368 -0.00368 0.88359 D17 2.89810 0.00003 0.00000 -0.00465 -0.00465 2.89344 D18 -2.14675 0.00025 0.00000 0.00338 0.00338 -2.14337 D19 1.42485 0.00006 0.00000 0.00264 0.00264 1.42749 D20 -0.00069 0.00005 0.00000 0.00136 0.00135 0.00066 D21 2.91127 0.00003 0.00000 0.00107 0.00107 2.91234 D22 -2.90375 -0.00001 0.00000 -0.00059 -0.00059 -2.90434 D23 0.00821 -0.00003 0.00000 -0.00087 -0.00088 0.00734 D24 -1.03515 0.00001 0.00000 0.00345 0.00345 -1.03170 D25 1.87681 -0.00001 0.00000 0.00317 0.00317 1.87998 D26 -1.03786 -0.00016 0.00000 -0.00598 -0.00599 -1.04385 D27 1.06029 -0.00004 0.00000 -0.00388 -0.00387 1.05641 D28 -3.10342 -0.00004 0.00000 -0.00326 -0.00326 -3.10667 D29 1.02247 0.00007 0.00000 0.00021 0.00020 1.02268 D30 2.99969 0.00007 0.00000 0.00071 0.00070 3.00040 D31 -0.56865 -0.00005 0.00000 -0.00374 -0.00374 -0.57239 D32 1.43990 0.00013 0.00000 0.00013 0.00012 1.44002 D33 -1.88777 0.00002 0.00000 0.00007 0.00007 -1.88771 D34 0.08945 0.00002 0.00000 0.00057 0.00057 0.09001 D35 2.80429 -0.00010 0.00000 -0.00388 -0.00388 2.80041 D36 -1.47034 0.00008 0.00000 -0.00001 -0.00001 -1.47036 D37 -0.89741 0.00000 0.00000 -0.00404 -0.00405 -0.90145 D38 1.24210 0.00006 0.00000 -0.00212 -0.00212 1.23998 D39 -3.02702 0.00000 0.00000 -0.00380 -0.00380 -3.03082 D40 -3.08096 0.00004 0.00000 -0.00359 -0.00359 -3.08455 D41 -0.94145 0.00009 0.00000 -0.00167 -0.00167 -0.94312 D42 1.07261 0.00004 0.00000 -0.00335 -0.00335 1.06926 D43 1.20681 0.00000 0.00000 -0.00418 -0.00418 1.20262 D44 -2.93687 0.00006 0.00000 -0.00226 -0.00226 -2.93913 D45 -0.92281 0.00000 0.00000 -0.00394 -0.00394 -0.92675 D46 1.74853 0.00015 0.00000 0.00310 0.00310 1.75162 D47 2.12411 0.00015 0.00000 0.00423 0.00423 2.12834 D48 -1.79821 0.00002 0.00000 -0.00131 -0.00131 -1.79952 D49 -1.42262 0.00001 0.00000 -0.00017 -0.00018 -1.42280 D50 -0.09278 -0.00004 0.00000 0.00085 0.00085 -0.09193 D51 0.28280 -0.00004 0.00000 0.00199 0.00199 0.28479 D52 -1.94903 0.00001 0.00000 -0.00242 -0.00242 -1.95145 D53 2.23820 0.00007 0.00000 -0.00152 -0.00152 2.23668 D54 0.21744 0.00007 0.00000 -0.00209 -0.00209 0.21535 D55 0.01886 -0.00007 0.00000 0.00530 0.00530 0.02416 D56 -1.77658 -0.00007 0.00000 0.00147 0.00147 -1.77511 D57 1.83992 -0.00017 0.00000 0.00084 0.00084 1.84077 D58 -1.34149 -0.00003 0.00000 0.00105 0.00105 -1.34043 D59 2.27502 -0.00013 0.00000 0.00043 0.00042 2.27544 D60 -1.79041 -0.00010 0.00000 0.00063 0.00063 -1.78978 D61 2.69734 -0.00010 0.00000 -0.00320 -0.00320 2.69413 D62 0.03065 -0.00019 0.00000 -0.00383 -0.00383 0.02683 D63 1.79581 0.00004 0.00000 0.00712 0.00712 1.80293 D64 0.00037 0.00004 0.00000 0.00329 0.00329 0.00367 D65 -2.66631 -0.00006 0.00000 0.00267 0.00267 -2.66364 D66 -2.03781 0.00000 0.00000 -0.00413 -0.00413 -2.04194 D67 0.23173 0.00007 0.00000 -0.00214 -0.00214 0.22959 D68 1.97360 0.00001 0.00000 0.00329 0.00329 1.97689 D69 -0.10282 -0.00004 0.00000 0.00084 0.00084 -0.10198 D70 -1.59301 -0.00012 0.00000 -0.00273 -0.00273 -1.59574 D71 1.60446 0.00003 0.00000 0.00327 0.00327 1.60773 D72 -1.99023 0.00012 0.00000 0.00410 0.00410 -1.98613 D73 -1.51277 0.00016 0.00000 0.00358 0.00358 -1.50919 D74 2.08395 0.00000 0.00000 0.00241 0.00240 2.08636 D75 0.83981 0.00013 0.00000 -0.00337 -0.00337 0.83644 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.010580 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-1.171895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172415 1.512478 -0.836905 2 6 0 -0.182035 0.747291 0.244401 3 6 0 -0.215875 -0.644815 0.172095 4 6 0 0.104024 -1.309617 -0.981499 5 6 0 2.178593 -0.599233 -1.328349 6 6 0 2.193637 0.776707 -1.279361 7 1 0 0.318564 2.570379 -0.718669 8 1 0 -0.080752 1.206829 -1.831521 9 1 0 -0.222584 1.207202 1.214568 10 1 0 -0.288031 -1.200949 1.088617 11 1 0 0.196948 -2.379778 -0.977967 12 1 0 -0.111628 -0.882076 -1.938910 13 1 0 2.552051 -1.167580 -0.501327 14 1 0 2.200596 -1.101658 -2.276809 15 1 0 2.223967 1.339530 -2.193434 16 1 0 2.601497 1.276626 -0.424483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371266 0.000000 3 C 2.413040 1.394393 0.000000 4 C 2.826625 2.411542 1.369335 0.000000 5 C 2.953911 3.139941 2.826108 2.220087 0.000000 6 C 2.196012 2.822505 3.151697 2.967819 1.376893 7 H 1.074474 2.121734 3.378839 3.894801 3.725299 8 H 1.070876 2.128587 2.731541 2.662552 2.935929 9 H 2.111341 1.074424 2.125267 3.356153 3.936404 10 H 3.358918 2.125929 1.074479 2.109715 3.505427 11 H 3.894889 3.378812 2.122066 1.074193 2.687010 12 H 2.651223 2.725186 2.126852 1.070483 2.387027 13 H 3.599721 3.420244 2.896238 2.498715 1.070726 14 H 3.608399 3.930908 3.470614 2.473193 1.073542 15 H 2.465552 3.476008 3.935248 3.602904 2.123495 16 H 2.475108 2.911297 3.461997 3.638171 2.124775 6 7 8 9 10 6 C 0.000000 7 H 2.654719 0.000000 8 H 2.379650 1.804760 0.000000 9 H 3.499019 2.426623 3.049389 0.000000 10 H 3.959434 4.225773 3.790457 2.412330 0.000000 11 H 3.747132 4.958435 3.697219 4.224883 2.428088 12 H 2.915616 3.686936 2.091892 3.784417 3.049380 13 H 2.124629 4.359821 3.786672 4.035156 3.255012 14 H 2.126782 4.410634 3.275964 4.836563 4.186790 15 H 1.073880 2.705638 2.336732 4.197332 4.851394 16 H 1.071021 2.640478 3.029701 3.265997 4.096000 11 12 13 14 15 11 H 0.000000 12 H 1.806030 0.000000 13 H 2.691304 3.040287 0.000000 14 H 2.708354 2.347077 1.811133 0.000000 15 H 4.406746 3.233469 3.042444 2.442723 0.000000 16 H 4.411064 3.783455 2.445914 3.041064 1.809882 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 0.374414 1.423801 0.489107 2 6 0 1.268105 0.737117 -0.292014 3 6 0 1.319385 -0.656325 -0.287339 4 6 0 0.479212 -1.400870 0.496778 5 6 0 -1.505288 -0.734293 -0.242289 6 6 0 -1.551817 0.641603 -0.218189 7 1 0 0.265028 2.485944 0.369190 8 1 0 0.091221 1.053499 1.453188 9 1 0 1.783419 1.262281 -1.074983 10 1 0 1.877587 -1.148178 -1.062578 11 1 0 0.447342 -2.469101 0.388344 12 1 0 0.151709 -1.037514 1.448958 13 1 0 -1.374031 -1.248401 -1.172299 14 1 0 -1.991717 -1.300229 0.529459 15 1 0 -2.073251 1.140670 0.576957 16 1 0 -1.481375 1.194833 -1.132553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444377 3.6251140 2.3537133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5382757206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000549 0.000126 0.001836 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603167450 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000420737 -0.000031806 0.000368012 2 6 0.000246234 0.000027734 -0.000117999 3 6 -0.000233376 0.000584193 0.000400146 4 6 0.001133272 0.000401435 -0.000567943 5 6 -0.000980352 0.000179500 0.000123247 6 6 0.000309299 -0.000725853 -0.000104638 7 1 -0.000125213 -0.000062881 -0.000003175 8 1 -0.000002046 -0.000233891 -0.000007037 9 1 -0.000058962 0.000016524 0.000033363 10 1 0.000050753 0.000092299 0.000067531 11 1 0.000073699 -0.000009056 0.000056878 12 1 -0.000301667 -0.000113513 -0.000165774 13 1 0.000127425 -0.000135603 -0.000109971 14 1 0.000194390 0.000120443 -0.000066051 15 1 0.000258782 0.000011610 0.000000258 16 1 -0.000271503 -0.000121137 0.000093153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133272 RMS 0.000318107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623278 RMS 0.000123056 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01589 -0.00223 0.01838 0.02093 0.02474 Eigenvalues --- 0.02702 0.03096 0.03554 0.03746 0.04121 Eigenvalues --- 0.04202 0.04856 0.05001 0.05172 0.05549 Eigenvalues --- 0.05877 0.05953 0.06972 0.07452 0.07715 Eigenvalues --- 0.07950 0.08293 0.09388 0.09929 0.11922 Eigenvalues --- 0.12362 0.15486 0.16458 0.30292 0.31270 Eigenvalues --- 0.32628 0.33052 0.33832 0.34364 0.34546 Eigenvalues --- 0.34851 0.34853 0.35611 0.36258 0.37789 Eigenvalues --- 0.38998 0.457701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D61 D35 D31 1 0.27212 0.26926 0.23507 0.22400 0.21066 D65 D7 D74 D6 D75 1 -0.18432 -0.18210 -0.17710 -0.17336 0.14646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03308 -0.06231 -0.00017 -0.01589 2 R2 -0.04877 0.26926 0.00024 -0.00223 3 R3 -0.00425 0.00169 0.00001 0.01838 4 R4 -0.00611 -0.00610 -0.00006 0.02093 5 R5 -0.04267 0.07131 0.00001 0.02474 6 R6 -0.00688 -0.00102 -0.00013 0.02702 7 R7 0.46000 -0.14260 0.00006 0.03096 8 R8 0.02811 -0.07608 0.00023 0.03554 9 R9 -0.00685 -0.00128 0.00000 0.03746 10 R10 -0.01700 0.27212 0.00015 0.04121 11 R11 -0.00417 -0.00088 0.00008 0.04202 12 R12 -0.01287 -0.00025 -0.00021 0.04856 13 R13 0.22155 0.02765 0.00017 0.05001 14 R14 0.04486 -0.06073 0.00000 0.05172 15 R15 0.13361 0.03591 0.00015 0.05549 16 R16 -0.01144 -0.00083 -0.00008 0.05877 17 R17 0.00060 -0.00463 0.00007 0.05953 18 R18 -0.00666 -0.00035 0.00030 0.06972 19 R19 0.00424 -0.00417 -0.00002 0.07452 20 R20 0.18758 0.00729 -0.00005 0.07715 21 R21 0.15934 -0.00300 0.00002 0.07950 22 A1 0.13356 -0.06027 0.00025 0.08293 23 A2 -0.00960 0.04498 -0.00016 0.09388 24 A3 -0.03555 -0.00280 -0.00038 0.09929 25 A4 -0.06245 -0.01144 -0.00010 0.11922 26 A5 0.05272 -0.06000 0.00000 0.12362 27 A6 -0.01188 0.01326 0.00011 0.15486 28 A7 -0.02171 -0.00086 0.00040 0.16458 29 A8 -0.00092 -0.00568 -0.00009 0.30292 30 A9 -0.12034 0.08586 0.00022 0.31270 31 A10 0.01208 0.00461 0.00002 0.32628 32 A11 0.00867 -0.01501 -0.00007 0.33052 33 A12 0.06112 -0.07945 0.00015 0.33832 34 A13 -0.01482 -0.00339 0.00001 0.34364 35 A14 0.01064 0.00505 -0.00005 0.34546 36 A15 -0.00544 -0.00445 0.00000 0.34851 37 A16 0.09791 -0.03437 0.00001 0.34853 38 A17 -0.01119 0.02744 -0.00026 0.35611 39 A18 -0.03921 0.00809 0.00075 0.36258 40 A19 0.10872 -0.05123 -0.00001 0.37789 41 A20 -0.04868 0.00831 -0.00008 0.38998 42 A21 0.08192 -0.11059 -0.00077 0.45770 43 A22 -0.00566 0.01913 0.000001000.00000 44 A23 -0.03309 0.03178 0.000001000.00000 45 A24 0.05499 -0.10522 0.000001000.00000 46 A25 -0.00068 -0.03229 0.000001000.00000 47 A26 0.13479 -0.12127 0.000001000.00000 48 A27 0.00697 -0.04323 0.000001000.00000 49 A28 -0.00336 -0.03689 0.000001000.00000 50 A29 -0.03101 0.02365 0.000001000.00000 51 A30 -0.01182 0.04194 0.000001000.00000 52 A31 0.11971 -0.12238 0.000001000.00000 53 A32 -0.01762 0.01932 0.000001000.00000 54 A33 -0.02947 0.00065 0.000001000.00000 55 A34 0.09374 -0.10811 0.000001000.00000 56 A35 0.07505 -0.07827 0.000001000.00000 57 A36 -0.01879 0.05968 0.000001000.00000 58 A37 -0.01255 0.00429 0.000001000.00000 59 A38 -0.03131 0.01901 0.000001000.00000 60 A39 -0.02343 0.02220 0.000001000.00000 61 A40 -0.06719 0.11903 0.000001000.00000 62 A41 -0.07435 0.08758 0.000001000.00000 63 A42 -0.10762 0.12220 0.000001000.00000 64 A43 -0.05832 0.06130 0.000001000.00000 65 A44 -0.09278 0.10476 0.000001000.00000 66 D1 0.06502 -0.06467 0.000001000.00000 67 D2 0.01540 -0.07340 0.000001000.00000 68 D3 0.05207 -0.02876 0.000001000.00000 69 D4 0.00244 -0.03750 0.000001000.00000 70 D5 -0.00391 0.01057 0.000001000.00000 71 D6 0.20019 -0.17336 0.000001000.00000 72 D7 0.15056 -0.18210 0.000001000.00000 73 D8 0.14421 -0.13403 0.000001000.00000 74 D9 -0.08528 0.06588 0.000001000.00000 75 D10 -0.07278 0.08462 0.000001000.00000 76 D11 -0.09673 0.09545 0.000001000.00000 77 D12 -0.06448 0.08484 0.000001000.00000 78 D13 -0.05198 0.10357 0.000001000.00000 79 D14 -0.07593 0.11440 0.000001000.00000 80 D15 -0.06687 0.08451 0.000001000.00000 81 D16 -0.05437 0.10324 0.000001000.00000 82 D17 -0.07833 0.11407 0.000001000.00000 83 D18 -0.15059 0.07444 0.000001000.00000 84 D19 -0.01082 -0.07102 0.000001000.00000 85 D20 0.00051 0.00467 0.000001000.00000 86 D21 -0.04809 -0.00980 0.000001000.00000 87 D22 0.05151 0.01471 0.000001000.00000 88 D23 0.00291 0.00023 0.000001000.00000 89 D24 0.13446 -0.08787 0.000001000.00000 90 D25 0.08585 -0.10234 0.000001000.00000 91 D26 -0.00489 0.00758 0.000001000.00000 92 D27 -0.01935 0.00386 0.000001000.00000 93 D28 0.01666 -0.02245 0.000001000.00000 94 D29 -0.06963 0.06077 0.000001000.00000 95 D30 -0.06538 0.05929 0.000001000.00000 96 D31 -0.21719 0.21066 0.000001000.00000 97 D32 -0.08967 0.05128 0.000001000.00000 98 D33 -0.02280 0.07411 0.000001000.00000 99 D34 -0.01855 0.07263 0.000001000.00000 100 D35 -0.17036 0.22400 0.000001000.00000 101 D36 -0.04284 0.06462 0.000001000.00000 102 D37 -0.00112 -0.01581 0.000001000.00000 103 D38 0.02292 -0.05070 0.000001000.00000 104 D39 0.00895 -0.03623 0.000001000.00000 105 D40 -0.01152 -0.03462 0.000001000.00000 106 D41 0.01252 -0.06951 0.000001000.00000 107 D42 -0.00145 -0.05504 0.000001000.00000 108 D43 -0.02366 -0.02870 0.000001000.00000 109 D44 0.00038 -0.06358 0.000001000.00000 110 D45 -0.01359 -0.04912 0.000001000.00000 111 D46 0.16146 -0.10530 0.000001000.00000 112 D47 0.15455 -0.09495 0.000001000.00000 113 D48 0.01654 0.04060 0.000001000.00000 114 D49 0.00963 0.05095 0.000001000.00000 115 D50 0.00324 0.03232 0.000001000.00000 116 D51 -0.00367 0.04267 0.000001000.00000 117 D52 -0.01815 -0.03152 0.000001000.00000 118 D53 -0.00486 -0.06043 0.000001000.00000 119 D54 0.00628 -0.07818 0.000001000.00000 120 D55 0.05156 -0.03285 0.000001000.00000 121 D56 -0.03688 0.07256 0.000001000.00000 122 D57 0.11969 -0.12889 0.000001000.00000 123 D58 -0.05501 0.05720 0.000001000.00000 124 D59 0.10155 -0.14425 0.000001000.00000 125 D60 -0.10193 0.12967 0.000001000.00000 126 D61 -0.19036 0.23507 0.000001000.00000 127 D62 -0.03379 0.03363 0.000001000.00000 128 D63 0.05422 -0.08828 0.000001000.00000 129 D64 -0.03421 0.01712 0.000001000.00000 130 D65 0.12235 -0.18432 0.000001000.00000 131 D66 -0.01838 -0.01008 0.000001000.00000 132 D67 0.01419 -0.08659 0.000001000.00000 133 D68 0.07689 -0.10951 0.000001000.00000 134 D69 -0.00369 0.04008 0.000001000.00000 135 D70 -0.07064 0.10430 0.000001000.00000 136 D71 0.04808 -0.07590 0.000001000.00000 137 D72 -0.09648 0.11162 0.000001000.00000 138 D73 -0.03295 0.02656 0.000001000.00000 139 D74 0.11391 -0.17710 0.000001000.00000 140 D75 -0.09274 0.14646 0.000001000.00000 RFO step: Lambda0=1.811797922D-06 Lambda=-2.25186731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.04634466 RMS(Int)= 0.00235759 Iteration 2 RMS(Cart)= 0.00178498 RMS(Int)= 0.00109602 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00109602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59132 -0.00041 0.00000 -0.02589 -0.02637 2.56495 R2 4.14986 0.00023 0.00000 0.14261 0.14139 4.29125 R3 2.03046 -0.00008 0.00000 -0.00316 -0.00316 2.02730 R4 2.02366 0.00010 0.00000 0.00212 0.00162 2.02528 R5 2.63502 -0.00049 0.00000 -0.00509 -0.00420 2.63082 R6 2.03037 0.00004 0.00000 0.00148 0.00148 2.03185 R7 5.50155 -0.00012 0.00000 0.01519 0.01561 5.51716 R8 2.58767 0.00061 0.00000 0.01758 0.01852 2.60619 R9 2.03047 0.00001 0.00000 -0.00006 -0.00006 2.03041 R10 4.19536 -0.00040 0.00000 -0.11750 -0.11977 4.07559 R11 2.02993 0.00002 0.00000 0.00119 0.00119 2.03112 R12 2.02292 0.00010 0.00000 0.00386 0.00453 2.02744 R13 4.72189 -0.00019 0.00000 -0.04139 -0.04160 4.68029 R14 2.60195 -0.00062 0.00000 -0.02993 -0.03073 2.57122 R15 4.51083 -0.00008 0.00000 -0.04477 -0.04587 4.46496 R16 2.02338 0.00002 0.00000 0.00095 0.00197 2.02535 R17 2.02870 0.00001 0.00000 0.00088 0.00142 2.03012 R18 2.02934 -0.00004 0.00000 -0.00206 -0.00237 2.02697 R19 2.02394 0.00002 0.00000 -0.00311 -0.00186 2.02207 R20 4.41578 0.00017 0.00000 0.04755 0.04822 4.46400 R21 4.43533 0.00001 0.00000 0.06398 0.06580 4.50114 A1 1.78219 0.00008 0.00000 -0.00796 -0.00895 1.77325 A2 2.09185 -0.00012 0.00000 0.00142 0.00165 2.09350 A3 2.10833 0.00007 0.00000 0.00162 0.00086 2.10918 A4 1.79965 0.00005 0.00000 0.02304 0.02322 1.82287 A5 1.50558 -0.00013 0.00000 -0.04859 -0.04821 1.45737 A6 1.99915 0.00006 0.00000 0.01100 0.01109 2.01024 A7 2.12056 -0.00013 0.00000 -0.01091 -0.01091 2.10965 A8 2.07479 0.00007 0.00000 0.00840 0.00803 2.08282 A9 1.01247 0.00005 0.00000 -0.01285 -0.01292 0.99955 A10 2.06378 0.00006 0.00000 0.00937 0.00911 2.07290 A11 1.76482 -0.00013 0.00000 -0.00576 -0.00798 1.75685 A12 1.73728 0.00007 0.00000 0.04318 0.04446 1.78174 A13 2.12083 -0.00006 0.00000 -0.00874 -0.00866 2.11217 A14 2.06478 -0.00007 0.00000 -0.00377 -0.00398 2.06080 A15 2.07488 0.00012 0.00000 0.01119 0.01106 2.08594 A16 1.76662 0.00003 0.00000 0.01187 0.01081 1.77743 A17 2.09568 0.00000 0.00000 -0.00229 -0.00228 2.09339 A18 2.10889 -0.00002 0.00000 -0.00693 -0.00615 2.10274 A19 1.61020 0.00003 0.00000 -0.03141 -0.03187 1.57833 A20 1.81157 -0.00007 0.00000 -0.00853 -0.00887 1.80270 A21 1.49143 0.00013 0.00000 0.03139 0.03184 1.52327 A22 2.00233 -0.00002 0.00000 -0.00509 -0.00603 1.99630 A23 1.54204 -0.00009 0.00000 0.02398 0.02508 1.56712 A24 1.92467 0.00014 0.00000 0.04445 0.04254 1.96721 A25 1.90118 -0.00004 0.00000 -0.00177 -0.00452 1.89666 A26 1.60621 0.00009 0.00000 0.03582 0.03689 1.64310 A27 1.57822 0.00009 0.00000 0.01661 0.01686 1.59508 A28 1.70923 -0.00004 0.00000 -0.04956 -0.05146 1.65777 A29 2.09341 -0.00001 0.00000 -0.00596 -0.00500 2.08841 A30 2.09312 -0.00006 0.00000 -0.00783 -0.00785 2.08527 A31 2.05931 0.00012 0.00000 0.05316 0.05191 2.11122 A32 2.01178 0.00002 0.00000 -0.00799 -0.00958 2.00220 A33 1.90914 0.00001 0.00000 -0.00782 -0.01031 1.89884 A34 1.59269 0.00009 0.00000 0.02973 0.02938 1.62207 A35 1.60409 -0.00010 0.00000 -0.08088 -0.07874 1.52536 A36 2.08721 -0.00011 0.00000 0.00126 0.00163 2.08884 A37 2.09325 0.00010 0.00000 0.01860 0.01689 2.11014 A38 2.00867 0.00002 0.00000 0.00693 0.00672 2.01540 A39 1.46507 0.00009 0.00000 0.07213 0.07176 1.53683 A40 1.18670 -0.00016 0.00000 -0.03856 -0.03914 1.14756 A41 1.46352 -0.00012 0.00000 -0.07033 -0.07103 1.39249 A42 1.09283 -0.00011 0.00000 -0.03959 -0.04062 1.05222 A43 1.38019 -0.00007 0.00000 -0.00224 -0.00327 1.37692 A44 1.30199 0.00010 0.00000 0.03934 0.03784 1.33983 D1 -1.02572 0.00004 0.00000 0.02149 0.02233 -1.00340 D2 1.87782 0.00006 0.00000 0.05621 0.05616 1.93399 D3 -2.99791 -0.00003 0.00000 -0.00224 -0.00105 -2.99896 D4 -0.09437 -0.00001 0.00000 0.03247 0.03278 -0.06158 D5 -1.54351 -0.00008 0.00000 -0.01133 -0.01308 -1.55659 D6 0.59542 -0.00005 0.00000 -0.04075 -0.04000 0.55541 D7 -2.78422 -0.00003 0.00000 -0.00603 -0.00617 -2.79039 D8 2.04982 -0.00011 0.00000 -0.04983 -0.05203 1.99779 D9 0.85957 0.00018 0.00000 -0.08731 -0.08668 0.77289 D10 2.99047 0.00010 0.00000 -0.07511 -0.07488 2.91559 D11 -1.28286 0.00011 0.00000 -0.06999 -0.07080 -1.35366 D12 3.04022 0.00010 0.00000 -0.07941 -0.07888 2.96135 D13 -1.11207 0.00002 0.00000 -0.06721 -0.06708 -1.17914 D14 0.89779 0.00003 0.00000 -0.06209 -0.06300 0.83479 D15 -1.24731 0.00013 0.00000 -0.07832 -0.07818 -1.32549 D16 0.88359 0.00005 0.00000 -0.06612 -0.06638 0.81721 D17 2.89344 0.00007 0.00000 -0.06100 -0.06230 2.83114 D18 -2.14337 -0.00001 0.00000 0.06654 0.06686 -2.07651 D19 1.42749 0.00001 0.00000 0.03214 0.03181 1.45930 D20 0.00066 0.00001 0.00000 0.03233 0.03260 0.03327 D21 2.91234 0.00003 0.00000 0.02722 0.02641 2.93875 D22 -2.90434 -0.00002 0.00000 -0.00207 -0.00092 -2.90525 D23 0.00734 0.00001 0.00000 -0.00718 -0.00711 0.00023 D24 -1.03170 0.00001 0.00000 0.04943 0.05097 -0.98073 D25 1.87998 0.00003 0.00000 0.04432 0.04478 1.92476 D26 -1.04385 0.00005 0.00000 -0.09268 -0.09378 -1.13764 D27 1.05641 -0.00003 0.00000 -0.10036 -0.09996 0.95645 D28 -3.10667 0.00001 0.00000 -0.07779 -0.07749 3.09902 D29 1.02268 0.00009 0.00000 0.03876 0.03837 1.06105 D30 3.00040 0.00003 0.00000 0.03557 0.03398 3.03437 D31 -0.57239 -0.00007 0.00000 -0.00407 -0.00445 -0.57685 D32 1.44002 0.00012 0.00000 0.02610 0.02345 1.46348 D33 -1.88771 0.00010 0.00000 0.04584 0.04662 -1.84108 D34 0.09001 0.00003 0.00000 0.04264 0.04222 0.13224 D35 2.80041 -0.00007 0.00000 0.00300 0.00379 2.80421 D36 -1.47036 0.00012 0.00000 0.03317 0.03170 -1.43866 D37 -0.90145 0.00002 0.00000 -0.11121 -0.11244 -1.01389 D38 1.23998 0.00003 0.00000 -0.10275 -0.10294 1.13704 D39 -3.03082 0.00006 0.00000 -0.10915 -0.10984 -3.14067 D40 -3.08455 0.00003 0.00000 -0.11034 -0.11092 3.08771 D41 -0.94312 0.00004 0.00000 -0.10188 -0.10142 -1.04454 D42 1.06926 0.00007 0.00000 -0.10828 -0.10832 0.96094 D43 1.20262 0.00002 0.00000 -0.11222 -0.11187 1.09075 D44 -2.93913 0.00003 0.00000 -0.10376 -0.10237 -3.04150 D45 -0.92675 0.00006 0.00000 -0.11016 -0.10927 -1.03602 D46 1.75162 0.00011 0.00000 0.03222 0.03109 1.78272 D47 2.12834 0.00010 0.00000 0.06235 0.05956 2.18790 D48 -1.79952 0.00002 0.00000 -0.00474 -0.00445 -1.80397 D49 -1.42280 0.00001 0.00000 0.02539 0.02402 -1.39878 D50 -0.09193 -0.00002 0.00000 0.04435 0.04516 -0.04677 D51 0.28479 -0.00004 0.00000 0.07449 0.07363 0.35841 D52 -1.95145 0.00001 0.00000 -0.09716 -0.09692 -2.04836 D53 2.23668 0.00001 0.00000 -0.09588 -0.09524 2.14144 D54 0.21535 0.00005 0.00000 -0.10643 -0.10694 0.10841 D55 0.02416 0.00004 0.00000 0.11455 0.11379 0.13795 D56 -1.77511 -0.00002 0.00000 0.08192 0.08308 -1.69203 D57 1.84077 -0.00002 0.00000 0.01670 0.01631 1.85708 D58 -1.34043 0.00002 0.00000 0.06527 0.06410 -1.27634 D59 2.27544 0.00001 0.00000 0.00005 -0.00267 2.27277 D60 -1.78978 -0.00003 0.00000 0.07371 0.07298 -1.71680 D61 2.69413 -0.00009 0.00000 0.04108 0.04226 2.73640 D62 0.02683 -0.00010 0.00000 -0.02413 -0.02450 0.00232 D63 1.80293 0.00010 0.00000 0.13039 0.12809 1.93102 D64 0.00367 0.00004 0.00000 0.09776 0.09737 0.10104 D65 -2.66364 0.00004 0.00000 0.03254 0.03060 -2.63304 D66 -2.04194 0.00003 0.00000 -0.09735 -0.09592 -2.13786 D67 0.22959 0.00005 0.00000 -0.11183 -0.11310 0.11649 D68 1.97689 0.00001 0.00000 0.01920 0.01701 1.99390 D69 -0.10198 -0.00003 0.00000 0.04737 0.04910 -0.05288 D70 -1.59574 -0.00014 0.00000 -0.03495 -0.03524 -1.63098 D71 1.60773 0.00002 0.00000 0.03551 0.03362 1.64135 D72 -1.98613 0.00004 0.00000 0.10085 0.09967 -1.88647 D73 -1.50919 -0.00009 0.00000 0.05538 0.05669 -1.45249 D74 2.08636 -0.00006 0.00000 -0.00537 -0.00594 2.08042 D75 0.83644 0.00006 0.00000 -0.04620 -0.04795 0.78849 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.186463 0.001800 NO RMS Displacement 0.046595 0.001200 NO Predicted change in Energy=-5.899299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140657 1.525570 -0.795018 2 6 0 -0.179778 0.749290 0.271288 3 6 0 -0.203975 -0.638456 0.163081 4 6 0 0.134215 -1.265215 -1.017944 5 6 0 2.174765 -0.622702 -1.291304 6 6 0 2.201678 0.737087 -1.330891 7 1 0 0.283258 2.580943 -0.665573 8 1 0 -0.102892 1.217292 -1.792145 9 1 0 -0.231830 1.193053 1.249265 10 1 0 -0.274383 -1.214985 1.067012 11 1 0 0.205619 -2.337015 -1.055171 12 1 0 -0.083859 -0.802871 -1.961208 13 1 0 2.534484 -1.135147 -0.421422 14 1 0 2.255209 -1.179891 -2.206277 15 1 0 2.208766 1.240858 -2.277832 16 1 0 2.579454 1.303523 -0.505416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357313 0.000000 3 C 2.391596 1.392168 0.000000 4 C 2.799682 2.412248 1.379137 0.000000 5 C 2.999829 3.141326 2.788170 2.156709 0.000000 6 C 2.270831 2.870272 3.148212 2.895092 1.360632 7 H 1.072801 2.108806 3.359850 3.865141 3.772623 8 H 1.071734 2.117238 2.697578 2.611216 2.970546 9 H 2.104377 1.075208 2.129552 3.364120 3.942481 10 H 3.339170 2.121439 1.074447 2.125209 3.451200 11 H 3.871882 3.381317 2.130026 1.074821 2.621481 12 H 2.613818 2.720743 2.134025 1.072877 2.362755 13 H 3.598527 3.376118 2.843854 2.476701 1.071771 14 H 3.712480 3.973566 3.457542 2.432701 1.074293 15 H 2.560639 3.527718 3.912952 3.488765 2.108850 16 H 2.465949 2.919556 3.459140 3.583336 2.119372 6 7 8 9 10 6 C 0.000000 7 H 2.742771 0.000000 8 H 2.398832 1.810475 0.000000 9 H 3.575901 2.420363 3.044238 0.000000 10 H 3.961238 4.209737 3.757681 2.415300 0.000000 11 H 3.675647 4.933977 3.642995 4.238297 2.448063 12 H 2.827092 3.641928 2.027315 3.783218 3.062067 13 H 2.107879 4.351661 3.790594 3.982989 3.179866 14 H 2.108073 4.517326 3.388013 4.874114 4.136966 15 H 1.072628 2.846540 2.362247 4.289429 4.835822 16 H 1.070034 2.632484 2.976254 3.315784 4.118228 11 12 13 14 15 11 H 0.000000 12 H 1.805076 0.000000 13 H 2.696245 3.055661 0.000000 14 H 2.620076 2.381898 1.807125 0.000000 15 H 4.278863 3.087589 3.032779 2.422251 0.000000 16 H 4.380736 3.694518 2.440531 3.027443 1.811848 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 0.653706 1.352236 0.468212 2 6 0 1.387598 0.516570 -0.309839 3 6 0 1.181044 -0.859690 -0.272754 4 6 0 0.199957 -1.409842 0.525256 5 6 0 -1.584014 -0.501457 -0.277042 6 6 0 -1.460669 0.850845 -0.191105 7 1 0 0.730859 2.413931 0.334970 8 1 0 0.298299 1.037941 1.429211 9 1 0 1.998666 0.927187 -1.093460 10 1 0 1.643615 -1.461122 -1.033505 11 1 0 -0.011188 -2.462129 0.467369 12 1 0 -0.054158 -0.958185 1.464669 13 1 0 -1.493876 -0.982679 -1.230453 14 1 0 -2.199883 -1.022267 0.432584 15 1 0 -1.901360 1.372914 0.635797 16 1 0 -1.276705 1.442434 -1.063546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5135980 3.6005944 2.3665783 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 228.0791893512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996567 0.004603 0.001486 0.082648 Ang= 9.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724224. 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) = -231.601952019 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 0.000923635 0.006989108 -0.008163553 2 6 -0.001845226 -0.002479339 0.004532586 3 6 0.001089864 -0.007834136 -0.005118407 4 6 -0.006285997 0.000986535 0.007251115 5 6 0.004576501 -0.011302200 0.000273465 6 6 0.000812305 0.014300095 0.001612358 7 1 0.000498132 0.001124696 -0.001114155 8 1 0.000713113 0.001388382 0.000853122 9 1 0.000748947 -0.000754979 -0.000346476 10 1 0.000136005 -0.001456279 -0.001120519 11 1 0.000431584 0.000285029 0.000738655 12 1 0.000123727 -0.001347051 0.001474214 13 1 -0.000743607 -0.000459971 -0.000305101 14 1 -0.001911690 -0.000597814 0.000005227 15 1 -0.000450515 0.001534109 -0.000297254 16 1 0.001183222 -0.000376184 -0.000275277 ------------------------------------------------------------------- Cartesian Forces: Max 0.014300095 RMS 0.003844068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014698308 RMS 0.001941811 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01573 0.00238 0.01825 0.02093 0.02454 Eigenvalues --- 0.02695 0.03123 0.03535 0.03670 0.04039 Eigenvalues --- 0.04238 0.04819 0.05070 0.05214 0.05589 Eigenvalues --- 0.05756 0.05911 0.07013 0.07410 0.07772 Eigenvalues --- 0.07978 0.08329 0.09345 0.10021 0.11749 Eigenvalues --- 0.12437 0.15457 0.16570 0.30534 0.31242 Eigenvalues --- 0.32608 0.32897 0.33566 0.34364 0.34547 Eigenvalues --- 0.34851 0.34854 0.35686 0.36639 0.37841 Eigenvalues --- 0.38924 0.460631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D61 D35 D31 1 0.28307 0.25949 0.23593 0.22663 0.21081 D65 D7 D6 D74 D59 1 -0.18268 -0.18196 -0.17589 -0.17328 -0.14737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02642 -0.06225 0.00069 -0.01573 2 R2 -0.01950 0.28307 -0.00148 0.00238 3 R3 -0.00473 0.00168 0.00018 0.01825 4 R4 -0.00653 -0.00643 0.00010 0.02093 5 R5 -0.04265 0.07163 0.00004 0.02454 6 R6 -0.00626 -0.00107 -0.00029 0.02695 7 R7 0.44863 -0.14307 -0.00037 0.03123 8 R8 0.03487 -0.07619 -0.00064 0.03535 9 R9 -0.00659 -0.00133 -0.00030 0.03670 10 R10 -0.04632 0.25949 0.00030 0.04039 11 R11 -0.00364 -0.00084 -0.00130 0.04238 12 R12 -0.00918 -0.00011 -0.00071 0.04819 13 R13 0.20200 0.02437 -0.00069 0.05070 14 R14 0.03774 -0.05930 -0.00045 0.05214 15 R15 0.11902 0.03023 -0.00022 0.05589 16 R16 -0.00754 -0.00084 -0.00015 0.05756 17 R17 0.00215 -0.00422 -0.00053 0.05911 18 R18 -0.00711 0.00007 0.00063 0.07013 19 R19 0.00367 -0.00451 -0.00060 0.07410 20 R20 0.19530 0.00657 0.00001 0.07772 21 R21 0.16902 0.00655 0.00004 0.07978 22 A1 0.12757 -0.06283 -0.00016 0.08329 23 A2 -0.00899 0.04511 0.00097 0.09345 24 A3 -0.02836 -0.00464 0.00348 0.10021 25 A4 -0.05520 -0.00933 -0.00179 0.11749 26 A5 0.03967 -0.06207 -0.00045 0.12437 27 A6 -0.01040 0.01103 -0.00157 0.15457 28 A7 -0.02467 -0.00143 0.00437 0.16570 29 A8 0.00273 -0.00462 0.00090 0.30534 30 A9 -0.12035 0.08510 -0.00264 0.31242 31 A10 0.01456 0.00488 0.00076 0.32608 32 A11 0.00440 -0.01508 0.00054 0.32897 33 A12 0.07043 -0.07484 -0.00153 0.33566 34 A13 -0.01262 -0.00448 -0.00011 0.34364 35 A14 0.00739 0.00560 0.00043 0.34547 36 A15 -0.00462 -0.00454 0.00002 0.34851 37 A16 0.09860 -0.03363 -0.00009 0.34854 38 A17 -0.01410 0.02866 0.00339 0.35686 39 A18 -0.04260 0.00974 -0.01376 0.36639 40 A19 0.10337 -0.05477 0.00241 0.37841 41 A20 -0.04833 0.00710 0.00790 0.38924 42 A21 0.08875 -0.10873 0.01421 0.46063 43 A22 -0.00737 0.02044 0.000001000.00000 44 A23 -0.02768 0.03510 0.000001000.00000 45 A24 0.06233 -0.10363 0.000001000.00000 46 A25 -0.00256 -0.03096 0.000001000.00000 47 A26 0.14071 -0.11898 0.000001000.00000 48 A27 0.01287 -0.04231 0.000001000.00000 49 A28 -0.01218 -0.04101 0.000001000.00000 50 A29 -0.03207 0.02620 0.000001000.00000 51 A30 -0.01581 0.04451 0.000001000.00000 52 A31 0.12780 -0.12086 0.000001000.00000 53 A32 -0.02464 0.02208 0.000001000.00000 54 A33 -0.03269 -0.00018 0.000001000.00000 55 A34 0.09805 -0.10544 0.000001000.00000 56 A35 0.05590 -0.08447 0.000001000.00000 57 A36 -0.01649 0.05732 0.000001000.00000 58 A37 -0.00661 0.00009 0.000001000.00000 59 A38 -0.02372 0.01517 0.000001000.00000 60 A39 -0.01064 0.03448 0.000001000.00000 61 A40 -0.07503 0.11483 0.000001000.00000 62 A41 -0.08560 0.07621 0.000001000.00000 63 A42 -0.11340 0.11754 0.000001000.00000 64 A43 -0.06014 0.06499 0.000001000.00000 65 A44 -0.08269 0.11017 0.000001000.00000 66 D1 0.07068 -0.06426 0.000001000.00000 67 D2 0.03067 -0.07033 0.000001000.00000 68 D3 0.05165 -0.02893 0.000001000.00000 69 D4 0.01164 -0.03500 0.000001000.00000 70 D5 -0.00695 0.00979 0.000001000.00000 71 D6 0.18782 -0.17589 0.000001000.00000 72 D7 0.14780 -0.18196 0.000001000.00000 73 D8 0.12921 -0.13718 0.000001000.00000 74 D9 -0.10622 0.05730 0.000001000.00000 75 D10 -0.09048 0.07373 0.000001000.00000 76 D11 -0.11482 0.08869 0.000001000.00000 77 D12 -0.08139 0.07477 0.000001000.00000 78 D13 -0.06565 0.09120 0.000001000.00000 79 D14 -0.08999 0.10616 0.000001000.00000 80 D15 -0.08250 0.07189 0.000001000.00000 81 D16 -0.06676 0.08833 0.000001000.00000 82 D17 -0.09110 0.10328 0.000001000.00000 83 D18 -0.13209 0.07948 0.000001000.00000 84 D19 -0.00263 -0.06877 0.000001000.00000 85 D20 0.00738 0.01011 0.000001000.00000 86 D21 -0.04030 -0.00682 0.000001000.00000 87 D22 0.04850 0.01724 0.000001000.00000 88 D23 0.00081 0.00030 0.000001000.00000 89 D24 0.14247 -0.08123 0.000001000.00000 90 D25 0.09478 -0.09816 0.000001000.00000 91 D26 -0.02730 -0.00168 0.000001000.00000 92 D27 -0.04118 -0.00691 0.000001000.00000 93 D28 0.00173 -0.03434 0.000001000.00000 94 D29 -0.06239 0.06388 0.000001000.00000 95 D30 -0.05881 0.06224 0.000001000.00000 96 D31 -0.21664 0.21081 0.000001000.00000 97 D32 -0.08630 0.05306 0.000001000.00000 98 D33 -0.01560 0.07971 0.000001000.00000 99 D34 -0.01202 0.07807 0.000001000.00000 100 D35 -0.16985 0.22663 0.000001000.00000 101 D36 -0.03951 0.06889 0.000001000.00000 102 D37 -0.02723 -0.02600 0.000001000.00000 103 D38 0.00024 -0.06044 0.000001000.00000 104 D39 -0.01483 -0.04931 0.000001000.00000 105 D40 -0.03411 -0.04618 0.000001000.00000 106 D41 -0.00664 -0.08062 0.000001000.00000 107 D42 -0.02171 -0.06949 0.000001000.00000 108 D43 -0.04497 -0.04175 0.000001000.00000 109 D44 -0.01750 -0.07619 0.000001000.00000 110 D45 -0.03257 -0.06506 0.000001000.00000 111 D46 0.16387 -0.10269 0.000001000.00000 112 D47 0.16297 -0.09312 0.000001000.00000 113 D48 0.01324 0.04041 0.000001000.00000 114 D49 0.01234 0.04997 0.000001000.00000 115 D50 0.00961 0.03740 0.000001000.00000 116 D51 0.00871 0.04696 0.000001000.00000 117 D52 -0.03822 -0.04127 0.000001000.00000 118 D53 -0.02395 -0.07015 0.000001000.00000 119 D54 -0.01567 -0.08786 0.000001000.00000 120 D55 0.07218 -0.02579 0.000001000.00000 121 D56 -0.02046 0.07795 0.000001000.00000 122 D57 0.11738 -0.13090 0.000001000.00000 123 D58 -0.04317 0.06148 0.000001000.00000 124 D59 0.09467 -0.14737 0.000001000.00000 125 D60 -0.08700 0.13220 0.000001000.00000 126 D61 -0.17965 0.23593 0.000001000.00000 127 D62 -0.04181 0.02708 0.000001000.00000 128 D63 0.07901 -0.07757 0.000001000.00000 129 D64 -0.01364 0.02617 0.000001000.00000 130 D65 0.12420 -0.18268 0.000001000.00000 131 D66 -0.03708 -0.02332 0.000001000.00000 132 D67 -0.01261 -0.09625 0.000001000.00000 133 D68 0.07862 -0.10649 0.000001000.00000 134 D69 0.00659 0.04463 0.000001000.00000 135 D70 -0.07726 0.09994 0.000001000.00000 136 D71 0.05240 -0.07144 0.000001000.00000 137 D72 -0.07446 0.12238 0.000001000.00000 138 D73 -0.02200 0.03683 0.000001000.00000 139 D74 0.10895 -0.17328 0.000001000.00000 140 D75 -0.09990 0.13260 0.000001000.00000 RFO step: Lambda0=2.978470860D-05 Lambda=-2.07409759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02605221 RMS(Int)= 0.00067655 Iteration 2 RMS(Cart)= 0.00049682 RMS(Int)= 0.00031502 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56495 0.00962 0.00000 0.02657 0.02635 2.59130 R2 4.29125 -0.00120 0.00000 -0.07592 -0.07619 4.21506 R3 2.02730 0.00104 0.00000 0.00280 0.00280 2.03010 R4 2.02528 -0.00182 0.00000 -0.00246 -0.00265 2.02264 R5 2.63082 0.00701 0.00000 0.00607 0.00637 2.63719 R6 2.03185 -0.00066 0.00000 -0.00153 -0.00153 2.03031 R7 5.51716 0.00168 0.00000 -0.00038 -0.00026 5.51690 R8 2.60619 -0.00800 0.00000 -0.01785 -0.01749 2.58870 R9 2.03041 -0.00017 0.00000 -0.00015 -0.00015 2.03026 R10 4.07559 0.00208 0.00000 0.06340 0.06277 4.13836 R11 2.03112 -0.00028 0.00000 -0.00095 -0.00095 2.03016 R12 2.02744 -0.00135 0.00000 -0.00394 -0.00375 2.02369 R13 4.68029 0.00036 0.00000 0.02371 0.02363 4.70391 R14 2.57122 0.01470 0.00000 0.03341 0.03313 2.60435 R15 4.46496 0.00077 0.00000 0.02952 0.02926 4.49422 R16 2.02535 -0.00010 0.00000 -0.00130 -0.00102 2.02433 R17 2.03012 0.00008 0.00000 -0.00034 -0.00018 2.02994 R18 2.02697 0.00183 0.00000 0.00272 0.00264 2.02961 R19 2.02207 -0.00097 0.00000 -0.00004 0.00030 2.02237 R20 4.46400 -0.00079 0.00000 -0.02936 -0.02924 4.43476 R21 4.50114 0.00030 0.00000 -0.03470 -0.03421 4.46693 A1 1.77325 -0.00275 0.00000 0.00170 0.00141 1.77466 A2 2.09350 0.00203 0.00000 0.00191 0.00204 2.09553 A3 2.10918 -0.00083 0.00000 0.00065 0.00042 2.10960 A4 1.82287 0.00018 0.00000 -0.01179 -0.01173 1.81114 A5 1.45737 0.00162 0.00000 0.02576 0.02590 1.48328 A6 2.01024 -0.00089 0.00000 -0.00862 -0.00861 2.00163 A7 2.10965 0.00216 0.00000 0.01300 0.01294 2.12259 A8 2.08282 -0.00066 0.00000 -0.00554 -0.00562 2.07720 A9 0.99955 0.00018 0.00000 0.00605 0.00605 1.00559 A10 2.07290 -0.00149 0.00000 -0.01069 -0.01072 2.06217 A11 1.75685 0.00110 0.00000 0.00788 0.00722 1.76407 A12 1.78174 -0.00059 0.00000 -0.02441 -0.02406 1.75768 A13 2.11217 0.00125 0.00000 0.00506 0.00516 2.11733 A14 2.06080 0.00106 0.00000 0.00584 0.00577 2.06656 A15 2.08594 -0.00231 0.00000 -0.01031 -0.01040 2.07554 A16 1.77743 -0.00006 0.00000 -0.00513 -0.00547 1.77196 A17 2.09339 -0.00015 0.00000 0.00095 0.00094 2.09433 A18 2.10274 0.00014 0.00000 0.00163 0.00191 2.10465 A19 1.57833 -0.00003 0.00000 0.01672 0.01654 1.59487 A20 1.80270 0.00008 0.00000 0.00384 0.00376 1.80646 A21 1.52327 -0.00028 0.00000 -0.01372 -0.01361 1.50966 A22 1.99630 0.00014 0.00000 0.00413 0.00389 2.00019 A23 1.56712 0.00003 0.00000 -0.01456 -0.01426 1.55286 A24 1.96721 -0.00032 0.00000 -0.01820 -0.01870 1.94851 A25 1.89666 0.00055 0.00000 0.00702 0.00619 1.90285 A26 1.64310 -0.00083 0.00000 -0.01866 -0.01839 1.62471 A27 1.59508 -0.00049 0.00000 -0.01224 -0.01210 1.58298 A28 1.65777 0.00094 0.00000 0.03143 0.03080 1.68857 A29 2.08841 -0.00020 0.00000 -0.00065 -0.00031 2.08810 A30 2.08527 0.00063 0.00000 0.00640 0.00643 2.09170 A31 2.11122 -0.00127 0.00000 -0.02602 -0.02634 2.08488 A32 2.00220 -0.00008 0.00000 0.00565 0.00518 2.00738 A33 1.89884 -0.00023 0.00000 0.00574 0.00509 1.90393 A34 1.62207 -0.00163 0.00000 -0.01512 -0.01524 1.60683 A35 1.52536 0.00137 0.00000 0.04364 0.04431 1.56967 A36 2.08884 0.00198 0.00000 0.00233 0.00244 2.09129 A37 2.11014 -0.00150 0.00000 -0.01147 -0.01203 2.09811 A38 2.01540 -0.00034 0.00000 -0.00436 -0.00446 2.01093 A39 1.53683 -0.00094 0.00000 -0.03599 -0.03608 1.50075 A40 1.14756 0.00072 0.00000 0.01841 0.01823 1.16579 A41 1.39249 0.00057 0.00000 0.03431 0.03414 1.42664 A42 1.05222 0.00086 0.00000 0.02075 0.02048 1.07270 A43 1.37692 0.00083 0.00000 0.00301 0.00279 1.37971 A44 1.33983 -0.00094 0.00000 -0.02335 -0.02372 1.31611 D1 -1.00340 -0.00038 0.00000 -0.00983 -0.00962 -1.01302 D2 1.93399 -0.00053 0.00000 -0.02941 -0.02941 1.90458 D3 -2.99896 0.00040 0.00000 0.00278 0.00306 -2.99590 D4 -0.06158 0.00025 0.00000 -0.01680 -0.01673 -0.07831 D5 -1.55659 0.00047 0.00000 0.00833 0.00784 -1.54875 D6 0.55541 -0.00027 0.00000 0.02175 0.02196 0.57738 D7 -2.79039 -0.00042 0.00000 0.00217 0.00218 -2.78821 D8 1.99779 -0.00020 0.00000 0.02729 0.02674 2.02453 D9 0.77289 -0.00190 0.00000 0.03784 0.03790 0.81079 D10 2.91559 -0.00052 0.00000 0.03537 0.03531 2.95090 D11 -1.35366 -0.00078 0.00000 0.03293 0.03257 -1.32109 D12 2.96135 -0.00082 0.00000 0.03563 0.03576 2.99710 D13 -1.17914 0.00056 0.00000 0.03316 0.03317 -1.14597 D14 0.83479 0.00031 0.00000 0.03073 0.03044 0.86523 D15 -1.32549 -0.00137 0.00000 0.03278 0.03281 -1.29268 D16 0.81721 0.00001 0.00000 0.03031 0.03022 0.84743 D17 2.83114 -0.00024 0.00000 0.02788 0.02748 2.85863 D18 -2.07651 0.00181 0.00000 -0.03053 -0.03049 -2.10701 D19 1.45930 0.00052 0.00000 -0.01465 -0.01480 1.44450 D20 0.03327 0.00009 0.00000 -0.01761 -0.01744 0.01582 D21 2.93875 -0.00025 0.00000 -0.01618 -0.01631 2.92244 D22 -2.90525 0.00015 0.00000 0.00129 0.00162 -2.90363 D23 0.00023 -0.00019 0.00000 0.00272 0.00275 0.00298 D24 -0.98073 -0.00044 0.00000 -0.02739 -0.02694 -1.00767 D25 1.92476 -0.00079 0.00000 -0.02597 -0.02581 1.89894 D26 -1.13764 -0.00069 0.00000 0.04682 0.04654 -1.09110 D27 0.95645 0.00118 0.00000 0.05648 0.05658 1.01303 D28 3.09902 -0.00024 0.00000 0.03902 0.03907 3.13809 D29 1.06105 -0.00035 0.00000 -0.02237 -0.02246 1.03859 D30 3.03437 -0.00036 0.00000 -0.02080 -0.02124 3.01313 D31 -0.57685 -0.00002 0.00000 -0.00339 -0.00348 -0.58032 D32 1.46348 -0.00038 0.00000 -0.01364 -0.01433 1.44915 D33 -1.84108 -0.00046 0.00000 -0.02601 -0.02576 -1.86684 D34 0.13224 -0.00047 0.00000 -0.02444 -0.02454 0.10770 D35 2.80421 -0.00013 0.00000 -0.00703 -0.00678 2.79743 D36 -1.43866 -0.00049 0.00000 -0.01727 -0.01763 -1.45629 D37 -1.01389 0.00045 0.00000 0.06043 0.06008 -0.95381 D38 1.13704 0.00002 0.00000 0.05345 0.05333 1.19037 D39 -3.14067 -0.00015 0.00000 0.05689 0.05667 -3.08399 D40 3.08771 0.00060 0.00000 0.05999 0.05984 -3.13563 D41 -1.04454 0.00017 0.00000 0.05301 0.05310 -0.99144 D42 0.96094 0.00000 0.00000 0.05644 0.05644 1.01738 D43 1.09075 0.00053 0.00000 0.05879 0.05888 1.14963 D44 -3.04150 0.00010 0.00000 0.05181 0.05214 -2.98937 D45 -1.03602 -0.00008 0.00000 0.05525 0.05548 -0.98055 D46 1.78272 -0.00023 0.00000 -0.01396 -0.01428 1.76843 D47 2.18790 -0.00026 0.00000 -0.02729 -0.02807 2.15983 D48 -1.80397 0.00003 0.00000 0.00177 0.00186 -1.80211 D49 -1.39878 0.00000 0.00000 -0.01156 -0.01193 -1.41071 D50 -0.04677 -0.00004 0.00000 -0.02359 -0.02339 -0.07016 D51 0.35841 -0.00007 0.00000 -0.03691 -0.03718 0.32123 D52 -2.04836 0.00004 0.00000 0.05016 0.05017 -1.99819 D53 2.14144 0.00019 0.00000 0.04930 0.04946 2.19090 D54 0.10841 0.00009 0.00000 0.05525 0.05515 0.16356 D55 0.13795 -0.00168 0.00000 -0.05966 -0.05996 0.07799 D56 -1.69203 -0.00046 0.00000 -0.04574 -0.04550 -1.73754 D57 1.85708 -0.00079 0.00000 -0.00661 -0.00681 1.85027 D58 -1.27634 -0.00068 0.00000 -0.03509 -0.03542 -1.31176 D59 2.27277 -0.00100 0.00000 0.00405 0.00328 2.27605 D60 -1.71680 -0.00091 0.00000 -0.04062 -0.04087 -1.75767 D61 2.73640 0.00031 0.00000 -0.02671 -0.02641 2.70999 D62 0.00232 -0.00001 0.00000 0.01243 0.01228 0.01461 D63 1.93102 -0.00163 0.00000 -0.06723 -0.06790 1.86313 D64 0.10104 -0.00041 0.00000 -0.05332 -0.05343 0.04760 D65 -2.63304 -0.00074 0.00000 -0.01418 -0.01474 -2.64778 D66 -2.13786 0.00027 0.00000 0.04865 0.04900 -2.08886 D67 0.11649 0.00003 0.00000 0.05870 0.05830 0.17478 D68 1.99390 0.00004 0.00000 -0.00407 -0.00469 1.98921 D69 -0.05288 0.00004 0.00000 -0.02599 -0.02547 -0.07835 D70 -1.63098 0.00093 0.00000 0.02165 0.02153 -1.60945 D71 1.64135 -0.00048 0.00000 -0.01505 -0.01564 1.62570 D72 -1.88647 -0.00048 0.00000 -0.05386 -0.05431 -1.94077 D73 -1.45249 0.00195 0.00000 -0.02763 -0.02704 -1.47953 D74 2.08042 0.00111 0.00000 0.00837 0.00831 2.08873 D75 0.78849 0.00005 0.00000 0.02180 0.02136 0.80985 Item Value Threshold Converged? Maximum Force 0.014698 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.114014 0.001800 NO RMS Displacement 0.025944 0.001200 NO Predicted change in Energy=-1.149628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158551 1.526836 -0.820090 2 6 0 -0.181359 0.745713 0.254461 3 6 0 -0.211015 -0.646731 0.166429 4 6 0 0.116953 -1.293796 -0.995605 5 6 0 2.174693 -0.613397 -1.309534 6 6 0 2.197818 0.764566 -1.305400 7 1 0 0.304172 2.583549 -0.692678 8 1 0 -0.088628 1.226702 -1.817305 9 1 0 -0.227035 1.193068 1.230224 10 1 0 -0.281003 -1.214936 1.075552 11 1 0 0.202124 -2.364654 -1.008442 12 1 0 -0.104255 -0.852723 -1.946043 13 1 0 2.543771 -1.151980 -0.460274 14 1 0 2.222631 -1.146076 -2.241123 15 1 0 2.219379 1.301191 -2.235507 16 1 0 2.594590 1.294000 -0.464219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371259 0.000000 3 C 2.415407 1.395539 0.000000 4 C 2.826393 2.410654 1.369883 0.000000 5 C 2.980768 3.137553 2.805562 2.189928 0.000000 6 C 2.230514 2.844997 3.156029 2.943268 1.378163 7 H 1.074282 2.123783 3.382040 3.893664 3.754973 8 H 1.070334 2.128888 2.731287 2.659015 2.960813 9 H 2.112786 1.074396 2.125271 3.355166 3.934715 10 H 3.362139 2.127972 1.074365 2.110517 3.475762 11 H 3.896289 3.378811 2.121854 1.074316 2.654917 12 H 2.645588 2.720875 2.125175 1.070892 2.378240 13 H 3.604829 3.396824 2.869996 2.489204 1.071229 14 H 3.663908 3.947907 3.459521 2.450921 1.074199 15 H 2.510246 3.503147 3.933257 3.562514 2.127221 16 H 2.472882 2.919420 3.469232 3.621842 2.128152 6 7 8 9 10 6 C 0.000000 7 H 2.696298 0.000000 8 H 2.388191 1.805578 0.000000 9 H 3.534533 2.431701 3.050856 0.000000 10 H 3.966348 4.230550 3.790412 2.413570 0.000000 11 H 3.723304 4.959317 3.692781 4.225303 2.428641 12 H 2.885409 3.680448 2.083465 3.780081 3.048357 13 H 2.122985 4.361650 3.798576 4.004298 3.215909 14 H 2.127615 4.470824 3.339403 4.850022 4.156111 15 H 1.074025 2.773586 2.346772 4.243574 4.852414 16 H 1.070194 2.638398 3.005833 3.292855 4.115178 11 12 13 14 15 11 H 0.000000 12 H 1.805242 0.000000 13 H 2.693395 3.051083 0.000000 14 H 2.662120 2.363795 1.809582 0.000000 15 H 4.360439 3.181574 3.045444 2.447276 0.000000 16 H 4.405203 3.753397 2.446511 3.041334 1.810606 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 0.489869 1.411750 0.477328 2 6 0 1.320492 0.647405 -0.301256 3 6 0 1.266072 -0.746894 -0.278950 4 6 0 0.365327 -1.411703 0.510523 5 6 0 -1.537597 -0.646266 -0.256791 6 6 0 -1.521646 0.730825 -0.204832 7 1 0 0.457665 2.477335 0.344763 8 1 0 0.174207 1.071547 1.441815 9 1 0 1.878479 1.120433 -1.088163 10 1 0 1.785389 -1.290974 -1.046118 11 1 0 0.259901 -2.477391 0.424798 12 1 0 0.069899 -1.009242 1.457918 13 1 0 -1.423417 -1.142199 -1.199418 14 1 0 -2.076587 -1.203097 0.487072 15 1 0 -2.011332 1.240521 0.603838 16 1 0 -1.409314 1.302356 -1.102634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427774 3.6207194 2.3523195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4629915222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998788 -0.001488 -0.001076 -0.049175 Ang= -5.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603036115 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331049 -0.001727568 0.000862833 2 6 -0.000191759 0.000074991 -0.001200993 3 6 0.000072945 0.001541473 0.000508574 4 6 -0.000505117 -0.000412709 -0.000755251 5 6 0.000923516 0.002254157 -0.000423642 6 6 -0.000786855 -0.001375753 0.000793136 7 1 0.000008108 -0.000130653 0.000116724 8 1 -0.000264856 -0.000153172 -0.000212572 9 1 0.000283368 0.000266630 -0.000030289 10 1 -0.000031877 0.000196237 0.000127939 11 1 0.000290915 -0.000019794 0.000145993 12 1 -0.000009887 -0.000375386 -0.000144361 13 1 -0.000248718 -0.000127339 -0.000182317 14 1 -0.000412673 0.000441100 0.000047551 15 1 -0.000117472 -0.000159845 0.000180508 16 1 0.000659313 -0.000292368 0.000166165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254157 RMS 0.000644818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268801 RMS 0.000299364 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01603 0.00033 0.01834 0.02090 0.02461 Eigenvalues --- 0.02687 0.03107 0.03504 0.03707 0.04077 Eigenvalues --- 0.04207 0.04816 0.05027 0.05187 0.05563 Eigenvalues --- 0.05804 0.05939 0.06959 0.07444 0.07736 Eigenvalues --- 0.07967 0.08287 0.09373 0.09987 0.11843 Eigenvalues --- 0.12404 0.15481 0.16554 0.30395 0.31284 Eigenvalues --- 0.32751 0.32875 0.33708 0.34364 0.34547 Eigenvalues --- 0.34851 0.34854 0.35687 0.36878 0.37845 Eigenvalues --- 0.39146 0.463911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D61 D35 D31 1 0.28825 0.25515 0.23753 0.22387 0.20897 D7 D65 D6 D74 D59 1 -0.18195 -0.18113 -0.17833 -0.17414 -0.14650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03275 -0.05883 -0.00012 -0.01603 2 R2 -0.03554 0.28825 -0.00106 0.00033 3 R3 -0.00420 0.00186 -0.00002 0.01834 4 R4 -0.00663 -0.00672 0.00014 0.02090 5 R5 -0.04185 0.07337 0.00000 0.02461 6 R6 -0.00674 -0.00120 0.00013 0.02687 7 R7 0.45577 -0.14054 -0.00003 0.03107 8 R8 0.02922 -0.07766 -0.00027 0.03504 9 R9 -0.00675 -0.00135 -0.00001 0.03707 10 R10 -0.03109 0.25515 0.00022 0.04077 11 R11 -0.00398 -0.00092 -0.00011 0.04207 12 R12 -0.01148 -0.00024 -0.00015 0.04816 13 R13 0.21238 0.02337 -0.00024 0.05027 14 R14 0.04548 -0.05543 -0.00001 0.05187 15 R15 0.12764 0.02892 -0.00005 0.05563 16 R16 -0.00977 -0.00058 0.00021 0.05804 17 R17 0.00143 -0.00395 -0.00031 0.05939 18 R18 -0.00654 0.00029 -0.00007 0.06959 19 R19 0.00391 -0.00497 0.00008 0.07444 20 R20 0.19014 0.01009 0.00013 0.07736 21 R21 0.16378 0.00740 0.00013 0.07967 22 A1 0.12946 -0.06309 0.00010 0.08287 23 A2 -0.00871 0.04679 -0.00025 0.09373 24 A3 -0.03140 -0.00404 0.00007 0.09987 25 A4 -0.05868 -0.00815 0.00002 0.11843 26 A5 0.04633 -0.06544 -0.00030 0.12404 27 A6 -0.01174 0.01196 0.00027 0.15481 28 A7 -0.02147 0.00027 -0.00017 0.16554 29 A8 0.00061 -0.00437 -0.00016 0.30395 30 A9 -0.11989 0.08290 0.00031 0.31284 31 A10 0.01179 0.00333 -0.00011 0.32751 32 A11 0.00739 -0.01412 -0.00021 0.32875 33 A12 0.06549 -0.07217 0.00009 0.33708 34 A13 -0.01398 -0.00391 0.00001 0.34364 35 A14 0.01010 0.00619 -0.00003 0.34547 36 A15 -0.00599 -0.00550 -0.00003 0.34851 37 A16 0.09831 -0.03254 0.00000 0.34854 38 A17 -0.01258 0.02730 -0.00045 0.35687 39 A18 -0.04163 0.00836 0.00140 0.36878 40 A19 0.10617 -0.05576 -0.00077 0.37845 41 A20 -0.04870 0.00779 -0.00154 0.39146 42 A21 0.08599 -0.10694 -0.00232 0.46391 43 A22 -0.00620 0.01949 0.000001000.00000 44 A23 -0.03076 0.03676 0.000001000.00000 45 A24 0.05941 -0.10058 0.000001000.00000 46 A25 -0.00043 -0.03137 0.000001000.00000 47 A26 0.13784 -0.11625 0.000001000.00000 48 A27 0.00895 -0.04183 0.000001000.00000 49 A28 -0.00645 -0.04318 0.000001000.00000 50 A29 -0.03267 0.02396 0.000001000.00000 51 A30 -0.01324 0.04351 0.000001000.00000 52 A31 0.12380 -0.11611 0.000001000.00000 53 A32 -0.02060 0.01916 0.000001000.00000 54 A33 -0.03124 -0.00049 0.000001000.00000 55 A34 0.09599 -0.10364 0.000001000.00000 56 A35 0.06622 -0.08943 0.000001000.00000 57 A36 -0.01717 0.06040 0.000001000.00000 58 A37 -0.01005 0.00325 0.000001000.00000 59 A38 -0.02818 0.01744 0.000001000.00000 60 A39 -0.01688 0.03563 0.000001000.00000 61 A40 -0.07149 0.11353 0.000001000.00000 62 A41 -0.08041 0.07512 0.000001000.00000 63 A42 -0.11051 0.11577 0.000001000.00000 64 A43 -0.05921 0.06291 0.000001000.00000 65 A44 -0.08850 0.11074 0.000001000.00000 66 D1 0.06873 -0.06190 0.000001000.00000 67 D2 0.02310 -0.06551 0.000001000.00000 68 D3 0.05281 -0.02855 0.000001000.00000 69 D4 0.00718 -0.03216 0.000001000.00000 70 D5 -0.00548 0.00980 0.000001000.00000 71 D6 0.19471 -0.17833 0.000001000.00000 72 D7 0.14908 -0.18195 0.000001000.00000 73 D8 0.13642 -0.13998 0.000001000.00000 74 D9 -0.09677 0.04978 0.000001000.00000 75 D10 -0.08210 0.07056 0.000001000.00000 76 D11 -0.10619 0.08286 0.000001000.00000 77 D12 -0.07373 0.07029 0.000001000.00000 78 D13 -0.05906 0.09107 0.000001000.00000 79 D14 -0.08314 0.10337 0.000001000.00000 80 D15 -0.07602 0.06749 0.000001000.00000 81 D16 -0.06135 0.08827 0.000001000.00000 82 D17 -0.08543 0.10057 0.000001000.00000 83 D18 -0.14002 0.08413 0.000001000.00000 84 D19 -0.00632 -0.06653 0.000001000.00000 85 D20 0.00406 0.01071 0.000001000.00000 86 D21 -0.04476 -0.00564 0.000001000.00000 87 D22 0.05064 0.01524 0.000001000.00000 88 D23 0.00183 -0.00111 0.000001000.00000 89 D24 0.13834 -0.07886 0.000001000.00000 90 D25 0.08953 -0.09521 0.000001000.00000 91 D26 -0.01619 -0.00819 0.000001000.00000 92 D27 -0.02876 -0.01130 0.000001000.00000 93 D28 0.00919 -0.03763 0.000001000.00000 94 D29 -0.06665 0.06464 0.000001000.00000 95 D30 -0.06295 0.06387 0.000001000.00000 96 D31 -0.21799 0.20897 0.000001000.00000 97 D32 -0.08844 0.05305 0.000001000.00000 98 D33 -0.01970 0.07954 0.000001000.00000 99 D34 -0.01599 0.07877 0.000001000.00000 100 D35 -0.17103 0.22387 0.000001000.00000 101 D36 -0.04148 0.06795 0.000001000.00000 102 D37 -0.01343 -0.03127 0.000001000.00000 103 D38 0.01202 -0.06577 0.000001000.00000 104 D39 -0.00270 -0.05381 0.000001000.00000 105 D40 -0.02202 -0.05062 0.000001000.00000 106 D41 0.00343 -0.08513 0.000001000.00000 107 D42 -0.01130 -0.07316 0.000001000.00000 108 D43 -0.03388 -0.04578 0.000001000.00000 109 D44 -0.00843 -0.08029 0.000001000.00000 110 D45 -0.02316 -0.06832 0.000001000.00000 111 D46 0.16279 -0.10054 0.000001000.00000 112 D47 0.15912 -0.08743 0.000001000.00000 113 D48 0.01468 0.03931 0.000001000.00000 114 D49 0.01101 0.05243 0.000001000.00000 115 D50 0.00624 0.03951 0.000001000.00000 116 D51 0.00258 0.05262 0.000001000.00000 117 D52 -0.02785 -0.04613 0.000001000.00000 118 D53 -0.01401 -0.07445 0.000001000.00000 119 D54 -0.00431 -0.09403 0.000001000.00000 120 D55 0.06158 -0.01837 0.000001000.00000 121 D56 -0.02927 0.08198 0.000001000.00000 122 D57 0.11883 -0.12894 0.000001000.00000 123 D58 -0.04957 0.06442 0.000001000.00000 124 D59 0.09853 -0.14650 0.000001000.00000 125 D60 -0.09496 0.13718 0.000001000.00000 126 D61 -0.18582 0.23753 0.000001000.00000 127 D62 -0.03772 0.02661 0.000001000.00000 128 D63 0.06614 -0.07057 0.000001000.00000 129 D64 -0.02472 0.02979 0.000001000.00000 130 D65 0.12339 -0.18113 0.000001000.00000 131 D66 -0.02770 -0.02596 0.000001000.00000 132 D67 0.00133 -0.10288 0.000001000.00000 133 D68 0.07842 -0.10510 0.000001000.00000 134 D69 0.00109 0.04726 0.000001000.00000 135 D70 -0.07307 0.09941 0.000001000.00000 136 D71 0.05079 -0.06970 0.000001000.00000 137 D72 -0.08593 0.12692 0.000001000.00000 138 D73 -0.02654 0.03830 0.000001000.00000 139 D74 0.11265 -0.17414 0.000001000.00000 140 D75 -0.09686 0.13377 0.000001000.00000 RFO step: Lambda0=8.458811048D-07 Lambda=-9.32789750D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.04642043 RMS(Int)= 0.00238301 Iteration 2 RMS(Cart)= 0.00191406 RMS(Int)= 0.00107252 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00107252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59130 -0.00162 0.00000 -0.01724 -0.01712 2.57419 R2 4.21506 -0.00015 0.00000 -0.12084 -0.12246 4.09260 R3 2.03010 -0.00011 0.00000 -0.00026 -0.00026 2.02984 R4 2.02264 0.00023 0.00000 0.00291 0.00255 2.02519 R5 2.63719 -0.00123 0.00000 -0.00702 -0.00656 2.63062 R6 2.03031 0.00007 0.00000 0.00070 0.00070 2.03101 R7 5.51690 -0.00013 0.00000 -0.03258 -0.03214 5.48476 R8 2.58870 0.00070 0.00000 0.00229 0.00240 2.59110 R9 2.03026 0.00001 0.00000 0.00042 0.00042 2.03068 R10 4.13836 0.00015 0.00000 0.13090 0.12856 4.26692 R11 2.03016 0.00004 0.00000 -0.00017 -0.00017 2.03000 R12 2.02369 -0.00010 0.00000 -0.00063 0.00021 2.02390 R13 4.70391 0.00000 0.00000 0.03823 0.03836 4.74228 R14 2.60435 -0.00227 0.00000 -0.02519 -0.02564 2.57871 R15 4.49422 0.00021 0.00000 0.04107 0.03981 4.53403 R16 2.02433 -0.00015 0.00000 -0.00219 -0.00117 2.02315 R17 2.02994 -0.00020 0.00000 -0.00370 -0.00313 2.02681 R18 2.02961 -0.00030 0.00000 -0.00206 -0.00253 2.02709 R19 2.02237 0.00007 0.00000 0.00422 0.00539 2.02776 R20 4.43476 -0.00005 0.00000 -0.03844 -0.03705 4.39771 R21 4.46693 -0.00013 0.00000 -0.06402 -0.06245 4.40448 A1 1.77466 0.00037 0.00000 0.01627 0.01555 1.79021 A2 2.09553 -0.00029 0.00000 -0.01051 -0.01068 2.08486 A3 2.10960 0.00014 0.00000 -0.00122 -0.00148 2.10812 A4 1.81114 -0.00013 0.00000 -0.02535 -0.02542 1.78572 A5 1.48328 -0.00004 0.00000 0.04406 0.04405 1.52733 A6 2.00163 0.00008 0.00000 -0.00180 -0.00170 1.99993 A7 2.12259 -0.00007 0.00000 -0.01020 -0.00999 2.11260 A8 2.07720 -0.00012 0.00000 -0.00553 -0.00598 2.07122 A9 1.00559 0.00006 0.00000 0.02135 0.02095 1.02655 A10 2.06217 0.00017 0.00000 0.00954 0.00905 2.07123 A11 1.76407 -0.00003 0.00000 -0.00216 -0.00391 1.76015 A12 1.75768 -0.00021 0.00000 -0.05034 -0.04893 1.70875 A13 2.11733 -0.00022 0.00000 0.00473 0.00416 2.12149 A14 2.06656 -0.00016 0.00000 -0.00644 -0.00643 2.06014 A15 2.07554 0.00037 0.00000 0.00389 0.00417 2.07972 A16 1.77196 -0.00011 0.00000 -0.01397 -0.01490 1.75706 A17 2.09433 0.00014 0.00000 0.00616 0.00619 2.10052 A18 2.10465 -0.00008 0.00000 0.00900 0.00910 2.11375 A19 1.59487 -0.00004 0.00000 0.02753 0.02731 1.62218 A20 1.80646 -0.00008 0.00000 0.00744 0.00715 1.81361 A21 1.50966 0.00006 0.00000 -0.04065 -0.04009 1.46957 A22 2.00019 -0.00001 0.00000 0.00492 0.00393 2.00412 A23 1.55286 -0.00007 0.00000 -0.02470 -0.02363 1.52923 A24 1.94851 0.00003 0.00000 -0.05076 -0.05259 1.89592 A25 1.90285 0.00007 0.00000 -0.00498 -0.00749 1.89536 A26 1.62471 -0.00004 0.00000 -0.04438 -0.04294 1.58177 A27 1.58298 -0.00010 0.00000 -0.01203 -0.01208 1.57091 A28 1.68857 0.00013 0.00000 0.04033 0.03867 1.72723 A29 2.08810 -0.00005 0.00000 0.01275 0.01317 2.10127 A30 2.09170 -0.00004 0.00000 0.00274 0.00243 2.09413 A31 2.08488 -0.00009 0.00000 -0.05798 -0.05884 2.02604 A32 2.00738 0.00013 0.00000 0.01286 0.01120 2.01858 A33 1.90393 -0.00009 0.00000 0.01090 0.00808 1.91201 A34 1.60683 0.00012 0.00000 -0.03557 -0.03551 1.57132 A35 1.56967 0.00015 0.00000 0.07391 0.07512 1.64479 A36 2.09129 -0.00026 0.00000 -0.00974 -0.00964 2.08165 A37 2.09811 0.00015 0.00000 -0.00928 -0.01025 2.08786 A38 2.01093 0.00005 0.00000 -0.00166 -0.00154 2.00939 A39 1.50075 -0.00005 0.00000 -0.07451 -0.07497 1.42577 A40 1.16579 -0.00002 0.00000 0.04666 0.04607 1.21186 A41 1.42664 0.00000 0.00000 0.07875 0.07797 1.50461 A42 1.07270 0.00007 0.00000 0.04762 0.04640 1.11910 A43 1.37971 0.00000 0.00000 0.00556 0.00387 1.38358 A44 1.31611 -0.00015 0.00000 -0.02756 -0.02931 1.28680 D1 -1.01302 -0.00006 0.00000 -0.03246 -0.03166 -1.04467 D2 1.90458 -0.00018 0.00000 -0.06342 -0.06366 1.84092 D3 -2.99590 -0.00002 0.00000 -0.00747 -0.00598 -3.00189 D4 -0.07831 -0.00014 0.00000 -0.03843 -0.03799 -0.11629 D5 -1.54875 0.00003 0.00000 0.01179 0.00997 -1.53878 D6 0.57738 0.00014 0.00000 0.02930 0.02987 0.60725 D7 -2.78821 0.00003 0.00000 -0.00166 -0.00213 -2.79034 D8 2.02453 0.00020 0.00000 0.04855 0.04583 2.07036 D9 0.81079 0.00038 0.00000 0.11272 0.11412 0.92490 D10 2.95090 0.00012 0.00000 0.08955 0.09050 3.04140 D11 -1.32109 0.00017 0.00000 0.09023 0.09003 -1.23106 D12 2.99710 0.00016 0.00000 0.09745 0.09823 3.09534 D13 -1.14597 -0.00010 0.00000 0.07428 0.07462 -1.07135 D14 0.86523 -0.00004 0.00000 0.07496 0.07414 0.93937 D15 -1.29268 0.00024 0.00000 0.10535 0.10554 -1.18714 D16 0.84743 -0.00002 0.00000 0.08218 0.08192 0.92935 D17 2.85863 0.00003 0.00000 0.08286 0.08145 2.94008 D18 -2.10701 -0.00036 0.00000 -0.07674 -0.07599 -2.18300 D19 1.44450 -0.00011 0.00000 -0.03978 -0.03966 1.40484 D20 0.01582 -0.00011 0.00000 -0.03368 -0.03397 -0.01815 D21 2.92244 -0.00009 0.00000 -0.02261 -0.02398 2.89845 D22 -2.90363 0.00003 0.00000 -0.00114 -0.00011 -2.90374 D23 0.00298 0.00006 0.00000 0.00994 0.00988 0.01286 D24 -1.00767 -0.00018 0.00000 -0.05913 -0.05770 -1.06537 D25 1.89894 -0.00016 0.00000 -0.04806 -0.04772 1.85123 D26 -1.09110 0.00025 0.00000 0.10652 0.10509 -0.98601 D27 1.01303 0.00018 0.00000 0.09255 0.09276 1.10579 D28 3.13809 0.00027 0.00000 0.08459 0.08514 -3.05995 D29 1.03859 -0.00006 0.00000 -0.02519 -0.02569 1.01291 D30 3.01313 -0.00017 0.00000 -0.02302 -0.02459 2.98854 D31 -0.58032 -0.00005 0.00000 0.02928 0.02882 -0.55150 D32 1.44915 -0.00007 0.00000 -0.01051 -0.01330 1.43585 D33 -1.86684 -0.00001 0.00000 -0.03496 -0.03439 -1.90123 D34 0.10770 -0.00013 0.00000 -0.03279 -0.03330 0.07440 D35 2.79743 0.00000 0.00000 0.01951 0.02011 2.81754 D36 -1.45629 -0.00002 0.00000 -0.02028 -0.02201 -1.47829 D37 -0.95381 0.00017 0.00000 0.10694 0.10561 -0.84820 D38 1.19037 0.00013 0.00000 0.09972 0.09974 1.29011 D39 -3.08399 0.00025 0.00000 0.11011 0.10953 -2.97446 D40 -3.13563 0.00010 0.00000 0.10308 0.10231 -3.03332 D41 -0.99144 0.00006 0.00000 0.09586 0.09643 -0.89501 D42 1.01738 0.00018 0.00000 0.10625 0.10623 1.12360 D43 1.14963 0.00010 0.00000 0.10729 0.10737 1.25700 D44 -2.98937 0.00006 0.00000 0.10008 0.10149 -2.88787 D45 -0.98055 0.00018 0.00000 0.11046 0.11128 -0.86926 D46 1.76843 -0.00010 0.00000 -0.03975 -0.04088 1.72755 D47 2.15983 -0.00017 0.00000 -0.06979 -0.07228 2.08755 D48 -1.80211 0.00005 0.00000 0.01013 0.01023 -1.79188 D49 -1.41071 -0.00002 0.00000 -0.01991 -0.02117 -1.43188 D50 -0.07016 -0.00002 0.00000 -0.04395 -0.04308 -0.11324 D51 0.32123 -0.00010 0.00000 -0.07398 -0.07447 0.24676 D52 -1.99819 0.00016 0.00000 0.09526 0.09571 -1.90249 D53 2.19090 0.00003 0.00000 0.08971 0.09048 2.28138 D54 0.16356 0.00006 0.00000 0.10392 0.10311 0.26668 D55 0.07799 -0.00001 0.00000 -0.11372 -0.11344 -0.03546 D56 -1.73754 0.00004 0.00000 -0.07155 -0.06973 -1.80727 D57 1.85027 0.00019 0.00000 -0.01848 -0.01841 1.83186 D58 -1.31176 0.00002 0.00000 -0.05300 -0.05364 -1.36540 D59 2.27605 0.00017 0.00000 0.00007 -0.00232 2.27373 D60 -1.75767 0.00001 0.00000 -0.06096 -0.06094 -1.81862 D61 2.70999 0.00006 0.00000 -0.01878 -0.01723 2.69276 D62 0.01461 0.00021 0.00000 0.03428 0.03409 0.04870 D63 1.86313 -0.00011 0.00000 -0.13072 -0.13227 1.73085 D64 0.04760 -0.00007 0.00000 -0.08855 -0.08856 -0.04096 D65 -2.64778 0.00008 0.00000 -0.03549 -0.03724 -2.68502 D66 -2.08886 0.00006 0.00000 0.09571 0.09700 -1.99186 D67 0.17478 0.00006 0.00000 0.10983 0.10844 0.28322 D68 1.98921 0.00005 0.00000 -0.03066 -0.03277 1.95644 D69 -0.07835 -0.00002 0.00000 -0.04771 -0.04608 -0.12443 D70 -1.60945 0.00012 0.00000 0.03319 0.03326 -1.57619 D71 1.62570 -0.00015 0.00000 -0.04424 -0.04548 1.58022 D72 -1.94077 -0.00026 0.00000 -0.09652 -0.09661 -2.03739 D73 -1.47953 -0.00037 0.00000 -0.06748 -0.06705 -1.54659 D74 2.08873 -0.00015 0.00000 -0.01487 -0.01590 2.07283 D75 0.80985 -0.00005 0.00000 0.06497 0.06310 0.87296 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.191557 0.001800 NO RMS Displacement 0.046356 0.001200 NO Predicted change in Energy=-6.309941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181787 1.487140 -0.853826 2 6 0 -0.182639 0.751470 0.233177 3 6 0 -0.219292 -0.639073 0.179388 4 6 0 0.087844 -1.320989 -0.969836 5 6 0 2.186395 -0.578597 -1.348401 6 6 0 2.191313 0.782283 -1.247884 7 1 0 0.326758 2.546401 -0.750223 8 1 0 -0.074507 1.166878 -1.843904 9 1 0 -0.211493 1.231284 1.194460 10 1 0 -0.287447 -1.178783 1.106106 11 1 0 0.190770 -2.390180 -0.955525 12 1 0 -0.117855 -0.901868 -1.933719 13 1 0 2.557390 -1.182360 -0.545884 14 1 0 2.177169 -1.044708 -2.314320 15 1 0 2.224177 1.374090 -2.141944 16 1 0 2.611018 1.248348 -0.377218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362202 0.000000 3 C 2.397744 1.392065 0.000000 4 C 2.812094 2.411532 1.371152 0.000000 5 C 2.920672 3.143690 2.850461 2.257959 0.000000 6 C 2.165710 2.798238 3.141397 2.987582 1.364595 7 H 1.074143 2.109109 3.362974 3.880981 3.685333 8 H 1.071685 2.120973 2.715904 2.641938 2.898945 9 H 2.101334 1.074764 2.128066 3.359744 3.935946 10 H 3.341954 2.121052 1.074587 2.114379 3.536202 11 H 3.878664 3.379706 2.126630 1.074229 2.723731 12 H 2.638809 2.726383 2.131800 1.071002 2.399306 13 H 3.586719 3.443021 2.920812 2.509504 1.070608 14 H 3.539046 3.909564 3.482261 2.499850 1.072541 15 H 2.417309 3.438258 3.925806 3.633347 2.108109 16 H 2.487034 2.902410 3.447147 3.649534 2.112161 6 7 8 9 10 6 C 0.000000 7 H 2.614640 0.000000 8 H 2.374255 1.805612 0.000000 9 H 3.455448 2.408534 3.042132 0.000000 10 H 3.940977 4.207160 3.774921 2.412881 0.000000 11 H 3.761937 4.942719 3.675902 4.230751 2.438544 12 H 2.939215 3.672724 2.071149 3.787427 3.057119 13 H 2.118169 4.349843 3.759076 4.064626 3.289708 14 H 2.115510 4.332030 3.190995 4.816366 4.218011 15 H 1.072687 2.628953 2.327168 4.133336 4.834795 16 H 1.073046 2.653661 3.061020 3.230639 4.061072 11 12 13 14 15 11 H 0.000000 12 H 1.807536 0.000000 13 H 2.688405 3.026829 0.000000 14 H 2.757245 2.330750 1.814078 0.000000 15 H 4.439828 3.272378 3.032141 2.425389 0.000000 16 H 4.408052 3.806950 2.437143 3.032935 1.810998 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 0.287560 1.410677 0.505324 2 6 0 1.220887 0.806642 -0.281845 3 6 0 1.355767 -0.578739 -0.301108 4 6 0 0.573250 -1.386778 0.482984 5 6 0 -1.485788 -0.791388 -0.227120 6 6 0 -1.566970 0.570777 -0.233314 7 1 0 0.116396 2.466456 0.406237 8 1 0 0.034298 1.006001 1.464805 9 1 0 1.688678 1.381173 -1.060436 10 1 0 1.935565 -1.018842 -1.091603 11 1 0 0.592968 -2.452948 0.353136 12 1 0 0.220414 -1.056604 1.438774 13 1 0 -1.339076 -1.329435 -1.141002 14 1 0 -1.924616 -1.350872 0.575845 15 1 0 -2.104864 1.067678 0.550535 16 1 0 -1.527997 1.100247 -1.165821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4795344 3.6207001 2.3642861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9945468748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998218 -0.007386 -0.001756 -0.059184 Ang= -6.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724197. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602638711 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.002416891 0.007984236 -0.004489002 2 6 0.000140460 -0.000672390 0.005374162 3 6 -0.000301835 -0.006133965 -0.002730508 4 6 -0.000036322 0.001942192 0.003665085 5 6 -0.001193990 -0.009355216 0.000168326 6 6 0.004809421 0.006879274 -0.000299169 7 1 -0.000055868 0.000556934 -0.000861748 8 1 0.001068621 0.000195146 0.000342005 9 1 -0.000639177 -0.000967920 0.000204352 10 1 0.000114045 -0.000840143 -0.000520787 11 1 -0.000378101 0.000185360 0.000351004 12 1 -0.000289064 -0.000256675 0.000669770 13 1 0.000400702 -0.000288897 -0.000511611 14 1 0.000461969 -0.000934592 -0.000259683 15 1 0.000747382 0.001250597 -0.000509737 16 1 -0.002431352 0.000456058 -0.000592458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009355216 RMS 0.002727685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010242760 RMS 0.001322618 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02028 0.00196 0.00977 0.01843 0.02201 Eigenvalues --- 0.02497 0.02920 0.03139 0.03796 0.04000 Eigenvalues --- 0.04202 0.04569 0.04941 0.05173 0.05410 Eigenvalues --- 0.05890 0.05979 0.06623 0.07455 0.07686 Eigenvalues --- 0.07929 0.08116 0.09503 0.10118 0.11945 Eigenvalues --- 0.12297 0.15528 0.16525 0.30203 0.31338 Eigenvalues --- 0.32462 0.33264 0.34032 0.34364 0.34547 Eigenvalues --- 0.34851 0.34854 0.35634 0.37189 0.37869 Eigenvalues --- 0.39489 0.472821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D61 D35 D31 R2 1 0.36487 0.25975 0.22341 0.22252 0.19255 D65 D74 D70 D7 D60 1 -0.18192 -0.16415 0.15991 -0.15600 0.15262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02911 -0.03522 0.00090 -0.02028 2 R2 -0.05989 0.19255 0.00053 0.00196 3 R3 -0.00457 0.00334 0.00196 0.00977 4 R4 -0.00543 -0.00490 0.00001 0.01843 5 R5 -0.04394 0.08463 0.00016 0.02201 6 R6 -0.00691 -0.00084 -0.00012 0.02497 7 R7 0.46599 -0.06358 -0.00035 0.02920 8 R8 0.02827 -0.08858 0.00044 0.03139 9 R9 -0.00699 -0.00079 0.00001 0.03796 10 R10 0.00127 0.36487 0.00034 0.04000 11 R11 -0.00432 -0.00292 -0.00070 0.04202 12 R12 -0.01376 -0.00173 0.00049 0.04569 13 R13 0.23286 0.12566 0.00027 0.04941 14 R14 0.03904 -0.03651 -0.00002 0.05173 15 R15 0.14204 0.09228 0.00065 0.05410 16 R16 -0.01300 -0.00143 0.00115 0.05890 17 R17 -0.00041 -0.00481 -0.00015 0.05979 18 R18 -0.00733 -0.00140 -0.00031 0.06623 19 R19 0.00540 -0.00059 -0.00040 0.07455 20 R20 0.18561 -0.06727 -0.00042 0.07686 21 R21 0.15560 -0.02856 -0.00056 0.07929 22 A1 0.13851 -0.03482 0.00000 0.08116 23 A2 -0.01121 0.04330 0.00063 0.09503 24 A3 -0.03980 0.00386 0.00159 0.10118 25 A4 -0.06716 -0.03767 -0.00047 0.11945 26 A5 0.05958 -0.04156 0.00092 0.12297 27 A6 -0.01109 0.00214 -0.00081 0.15528 28 A7 -0.02298 0.00639 -0.00111 0.16525 29 A8 -0.00357 -0.00784 -0.00004 0.30203 30 A9 -0.12036 0.05171 -0.00146 0.31338 31 A10 0.01382 -0.00352 0.00020 0.32462 32 A11 0.00910 0.01235 0.00053 0.33264 33 A12 0.05485 -0.08131 -0.00061 0.34032 34 A13 -0.01611 0.00246 -0.00004 0.34364 35 A14 0.01038 0.00409 0.00001 0.34547 36 A15 -0.00375 -0.00682 0.00010 0.34851 37 A16 0.09661 -0.05615 0.00008 0.34854 38 A17 -0.00858 0.03220 0.00119 0.35634 39 A18 -0.03555 0.00618 -0.00565 0.37189 40 A19 0.11062 -0.07559 0.00304 0.37869 41 A20 -0.04967 0.02350 0.00740 0.39489 42 A21 0.07691 -0.12350 0.01141 0.47282 43 A22 -0.00513 0.01959 0.000001000.00000 44 A23 -0.03632 0.05959 0.000001000.00000 45 A24 0.04942 -0.12517 0.000001000.00000 46 A25 -0.00216 -0.03020 0.000001000.00000 47 A26 0.13041 -0.11192 0.000001000.00000 48 A27 0.00417 -0.09587 0.000001000.00000 49 A28 -0.00105 -0.04054 0.000001000.00000 50 A29 -0.02773 0.01718 0.000001000.00000 51 A30 -0.01020 0.05875 0.000001000.00000 52 A31 0.11379 -0.11677 0.000001000.00000 53 A32 -0.01351 0.01663 0.000001000.00000 54 A33 -0.02793 0.00261 0.000001000.00000 55 A34 0.08940 -0.11130 0.000001000.00000 56 A35 0.08635 -0.05382 0.000001000.00000 57 A36 -0.02047 0.06159 0.000001000.00000 58 A37 -0.01587 -0.00667 0.000001000.00000 59 A38 -0.03361 0.02210 0.000001000.00000 60 A39 -0.03095 0.01645 0.000001000.00000 61 A40 -0.06188 0.14023 0.000001000.00000 62 A41 -0.06746 0.09478 0.000001000.00000 63 A42 -0.10355 0.12417 0.000001000.00000 64 A43 -0.05639 0.07877 0.000001000.00000 65 A44 -0.09809 0.06825 0.000001000.00000 66 D1 0.05908 -0.06317 0.000001000.00000 67 D2 0.00432 -0.08591 0.000001000.00000 68 D3 0.05069 -0.01241 0.000001000.00000 69 D4 -0.00407 -0.03516 0.000001000.00000 70 D5 -0.00230 0.03462 0.000001000.00000 71 D6 0.20478 -0.13325 0.000001000.00000 72 D7 0.15002 -0.15600 0.000001000.00000 73 D8 0.15179 -0.08623 0.000001000.00000 74 D9 -0.06924 0.02530 0.000001000.00000 75 D10 -0.06027 0.04629 0.000001000.00000 76 D11 -0.08359 0.05742 0.000001000.00000 77 D12 -0.05205 0.04288 0.000001000.00000 78 D13 -0.04309 0.06388 0.000001000.00000 79 D14 -0.06641 0.07500 0.000001000.00000 80 D15 -0.05381 0.03396 0.000001000.00000 81 D16 -0.04484 0.05496 0.000001000.00000 82 D17 -0.06816 0.06608 0.000001000.00000 83 D18 -0.16374 0.04386 0.000001000.00000 84 D19 -0.01712 -0.08188 0.000001000.00000 85 D20 -0.00444 -0.01050 0.000001000.00000 86 D21 -0.05291 -0.01274 0.000001000.00000 87 D22 0.05281 0.01287 0.000001000.00000 88 D23 0.00435 0.01062 0.000001000.00000 89 D24 0.12864 -0.07762 0.000001000.00000 90 D25 0.08018 -0.07986 0.000001000.00000 91 D26 0.00886 0.00169 0.000001000.00000 92 D27 -0.00830 -0.00459 0.000001000.00000 93 D28 0.02576 -0.02996 0.000001000.00000 94 D29 -0.07113 0.04381 0.000001000.00000 95 D30 -0.06755 0.04745 0.000001000.00000 96 D31 -0.21369 0.22252 0.000001000.00000 97 D32 -0.08977 0.02124 0.000001000.00000 98 D33 -0.02388 0.04470 0.000001000.00000 99 D34 -0.02030 0.04834 0.000001000.00000 100 D35 -0.16644 0.22341 0.000001000.00000 101 D36 -0.04252 0.02213 0.000001000.00000 102 D37 0.01164 -0.03658 0.000001000.00000 103 D38 0.03416 -0.07035 0.000001000.00000 104 D39 0.02140 -0.05549 0.000001000.00000 105 D40 -0.00085 -0.05727 0.000001000.00000 106 D41 0.02167 -0.09104 0.000001000.00000 107 D42 0.00892 -0.07619 0.000001000.00000 108 D43 -0.01295 -0.04955 0.000001000.00000 109 D44 0.00958 -0.08332 0.000001000.00000 110 D45 -0.00318 -0.06846 0.000001000.00000 111 D46 0.15886 -0.13910 0.000001000.00000 112 D47 0.14818 -0.11814 0.000001000.00000 113 D48 0.02001 0.02986 0.000001000.00000 114 D49 0.00933 0.05081 0.000001000.00000 115 D50 0.00038 0.04429 0.000001000.00000 116 D51 -0.01030 0.06525 0.000001000.00000 117 D52 -0.00775 -0.03945 0.000001000.00000 118 D53 0.00414 -0.07517 0.000001000.00000 119 D54 0.01678 -0.10273 0.000001000.00000 120 D55 0.03982 0.00036 0.000001000.00000 121 D56 -0.04342 0.10749 0.000001000.00000 122 D57 0.12145 -0.06996 0.000001000.00000 123 D58 -0.05983 0.08089 0.000001000.00000 124 D59 0.10504 -0.09656 0.000001000.00000 125 D60 -0.10886 0.15262 0.000001000.00000 126 D61 -0.19209 0.25975 0.000001000.00000 127 D62 -0.02723 0.08230 0.000001000.00000 128 D63 0.03893 -0.11161 0.000001000.00000 129 D64 -0.04431 -0.00448 0.000001000.00000 130 D65 0.12056 -0.18192 0.000001000.00000 131 D66 -0.00813 -0.02749 0.000001000.00000 132 D67 0.02655 -0.10979 0.000001000.00000 133 D68 0.07365 -0.10287 0.000001000.00000 134 D69 -0.00780 0.05156 0.000001000.00000 135 D70 -0.06710 0.15991 0.000001000.00000 136 D71 0.04317 -0.06518 0.000001000.00000 137 D72 -0.10986 0.09596 0.000001000.00000 138 D73 -0.04155 0.01756 0.000001000.00000 139 D74 0.11343 -0.16415 0.000001000.00000 140 D75 -0.08655 0.10054 0.000001000.00000 RFO step: Lambda0=3.969345502D-05 Lambda=-1.10053417D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01718766 RMS(Int)= 0.00031336 Iteration 2 RMS(Cart)= 0.00024433 RMS(Int)= 0.00014166 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57419 0.00734 0.00000 0.01404 0.01408 2.58827 R2 4.09260 0.00113 0.00000 0.07061 0.07061 4.16320 R3 2.02984 0.00046 0.00000 0.00046 0.00046 2.03030 R4 2.02519 -0.00060 0.00000 -0.00132 -0.00134 2.02385 R5 2.63062 0.00535 0.00000 0.00530 0.00540 2.63602 R6 2.03101 -0.00023 0.00000 -0.00055 -0.00055 2.03046 R7 5.48476 0.00099 0.00000 -0.01019 -0.01019 5.47457 R8 2.59110 -0.00339 0.00000 -0.00487 -0.00488 2.58622 R9 2.03068 -0.00003 0.00000 -0.00023 -0.00023 2.03044 R10 4.26692 0.00026 0.00000 -0.06787 -0.06811 4.19881 R11 2.03000 -0.00022 0.00000 0.00005 0.00005 2.03005 R12 2.02390 -0.00019 0.00000 -0.00109 -0.00102 2.02288 R13 4.74228 -0.00013 0.00000 -0.03848 -0.03846 4.70381 R14 2.57871 0.01024 0.00000 0.01999 0.01989 2.59861 R15 4.53403 -0.00015 0.00000 -0.02908 -0.02924 4.50479 R16 2.02315 0.00002 0.00000 0.00001 0.00005 2.02321 R17 2.02681 0.00040 0.00000 0.00220 0.00228 2.02909 R18 2.02709 0.00154 0.00000 0.00240 0.00231 2.02939 R19 2.02776 -0.00091 0.00000 -0.00371 -0.00351 2.02425 R20 4.39771 0.00038 0.00000 0.04257 0.04265 4.44036 R21 4.40448 0.00064 0.00000 0.02974 0.02989 4.43437 A1 1.79021 -0.00196 0.00000 -0.01668 -0.01676 1.77345 A2 2.08486 0.00133 0.00000 0.00868 0.00864 2.09350 A3 2.10812 -0.00036 0.00000 -0.00105 -0.00133 2.10679 A4 1.78572 0.00056 0.00000 0.01753 0.01753 1.80325 A5 1.52733 0.00036 0.00000 -0.02096 -0.02095 1.50638 A6 1.99993 -0.00053 0.00000 0.00106 0.00115 2.00108 A7 2.11260 0.00054 0.00000 0.00782 0.00798 2.12058 A8 2.07122 0.00031 0.00000 0.00344 0.00318 2.07440 A9 1.02655 -0.00002 0.00000 0.00123 0.00111 1.02766 A10 2.07123 -0.00076 0.00000 -0.00657 -0.00669 2.06453 A11 1.76015 0.00006 0.00000 -0.00293 -0.00304 1.75711 A12 1.70875 0.00061 0.00000 0.02243 0.02265 1.73140 A13 2.12149 0.00121 0.00000 -0.00042 -0.00047 2.12102 A14 2.06014 0.00045 0.00000 0.00437 0.00437 2.06451 A15 2.07972 -0.00164 0.00000 -0.00497 -0.00496 2.07476 A16 1.75706 0.00041 0.00000 0.01331 0.01324 1.77030 A17 2.10052 -0.00049 0.00000 -0.00553 -0.00555 2.09497 A18 2.11375 0.00031 0.00000 -0.00281 -0.00304 2.11072 A19 1.62218 0.00029 0.00000 0.00032 0.00020 1.62238 A20 1.81361 0.00008 0.00000 -0.00375 -0.00378 1.80982 A21 1.46957 -0.00017 0.00000 0.01695 0.01701 1.48658 A22 2.00412 0.00008 0.00000 -0.00169 -0.00180 2.00232 A23 1.52923 0.00002 0.00000 0.00190 0.00201 1.53124 A24 1.89592 -0.00016 0.00000 0.02345 0.02339 1.91931 A25 1.89536 -0.00005 0.00000 0.00560 0.00535 1.90071 A26 1.58177 -0.00021 0.00000 0.01258 0.01272 1.59449 A27 1.57091 0.00026 0.00000 0.01916 0.01920 1.59011 A28 1.72723 0.00003 0.00000 -0.00822 -0.00843 1.71880 A29 2.10127 0.00004 0.00000 -0.00363 -0.00370 2.09757 A30 2.09413 0.00029 0.00000 -0.00329 -0.00353 2.09061 A31 2.02604 -0.00026 0.00000 0.01939 0.01939 2.04542 A32 2.01858 -0.00035 0.00000 -0.00799 -0.00841 2.01017 A33 1.91201 0.00017 0.00000 -0.00271 -0.00295 1.90907 A34 1.57132 -0.00088 0.00000 0.01582 0.01576 1.58708 A35 1.64479 -0.00010 0.00000 -0.03892 -0.03877 1.60603 A36 2.08165 0.00128 0.00000 0.00740 0.00736 2.08900 A37 2.08786 -0.00065 0.00000 0.00714 0.00676 2.09462 A38 2.00939 -0.00027 0.00000 -0.00247 -0.00240 2.00699 A39 1.42577 -0.00003 0.00000 0.02862 0.02865 1.45442 A40 1.21186 0.00021 0.00000 -0.02071 -0.02077 1.19109 A41 1.50461 0.00020 0.00000 -0.02749 -0.02756 1.47705 A42 1.11910 0.00019 0.00000 -0.01634 -0.01649 1.10261 A43 1.38358 0.00034 0.00000 -0.00768 -0.00776 1.37582 A44 1.28680 0.00057 0.00000 0.02413 0.02392 1.31072 D1 -1.04467 0.00013 0.00000 0.01349 0.01343 -1.03124 D2 1.84092 0.00042 0.00000 0.03343 0.03334 1.87426 D3 -3.00189 0.00019 0.00000 -0.00066 -0.00057 -3.00246 D4 -0.11629 0.00048 0.00000 0.01928 0.01934 -0.09695 D5 -1.53878 -0.00011 0.00000 -0.00905 -0.00932 -1.54810 D6 0.60725 -0.00075 0.00000 -0.02213 -0.02207 0.58518 D7 -2.79034 -0.00046 0.00000 -0.00218 -0.00216 -2.79250 D8 2.07036 -0.00105 0.00000 -0.03052 -0.03082 2.03954 D9 0.92490 -0.00136 0.00000 -0.03775 -0.03740 0.88751 D10 3.04140 -0.00030 0.00000 -0.02375 -0.02346 3.01794 D11 -1.23106 -0.00065 0.00000 -0.02630 -0.02620 -1.25726 D12 3.09534 -0.00047 0.00000 -0.02776 -0.02763 3.06771 D13 -1.07135 0.00059 0.00000 -0.01375 -0.01369 -1.08504 D14 0.93937 0.00024 0.00000 -0.01631 -0.01643 0.92294 D15 -1.18714 -0.00091 0.00000 -0.03037 -0.03039 -1.21754 D16 0.92935 0.00015 0.00000 -0.01637 -0.01645 0.91290 D17 2.94008 -0.00019 0.00000 -0.01892 -0.01920 2.92088 D18 -2.18300 0.00180 0.00000 0.04221 0.04203 -2.14097 D19 1.40484 0.00043 0.00000 0.01976 0.01965 1.42449 D20 -0.01815 0.00035 0.00000 0.01868 0.01861 0.00047 D21 2.89845 0.00023 0.00000 0.01287 0.01269 2.91114 D22 -2.90374 -0.00009 0.00000 -0.00270 -0.00259 -2.90633 D23 0.01286 -0.00021 0.00000 -0.00851 -0.00851 0.00435 D24 -1.06537 0.00041 0.00000 0.01994 0.02015 -1.04522 D25 1.85123 0.00029 0.00000 0.01412 0.01423 1.86546 D26 -0.98601 -0.00093 0.00000 -0.04112 -0.04142 -1.02743 D27 1.10579 -0.00033 0.00000 -0.03037 -0.03039 1.07540 D28 -3.05995 -0.00092 0.00000 -0.03119 -0.03125 -3.09121 D29 1.01291 0.00018 0.00000 0.00955 0.00952 1.02243 D30 2.98854 0.00035 0.00000 0.01191 0.01174 3.00028 D31 -0.55150 0.00008 0.00000 -0.01799 -0.01799 -0.56949 D32 1.43585 0.00018 0.00000 0.00974 0.00952 1.44537 D33 -1.90123 0.00003 0.00000 0.01424 0.01431 -1.88693 D34 0.07440 0.00020 0.00000 0.01661 0.01652 0.09092 D35 2.81754 -0.00007 0.00000 -0.01329 -0.01321 2.80433 D36 -1.47829 0.00003 0.00000 0.01444 0.01431 -1.46399 D37 -0.84820 -0.00014 0.00000 -0.02872 -0.02883 -0.87703 D38 1.29011 -0.00019 0.00000 -0.02625 -0.02630 1.26381 D39 -2.97446 -0.00054 0.00000 -0.03394 -0.03402 -3.00848 D40 -3.03332 0.00020 0.00000 -0.02688 -0.02692 -3.06024 D41 -0.89501 0.00014 0.00000 -0.02442 -0.02439 -0.91940 D42 1.12360 -0.00021 0.00000 -0.03210 -0.03210 1.09150 D43 1.25700 0.00015 0.00000 -0.02897 -0.02890 1.22810 D44 -2.88787 0.00009 0.00000 -0.02651 -0.02637 -2.91424 D45 -0.86926 -0.00025 0.00000 -0.03419 -0.03409 -0.90335 D46 1.72755 0.00038 0.00000 0.02565 0.02553 1.75308 D47 2.08755 0.00047 0.00000 0.03507 0.03477 2.12232 D48 -1.79188 -0.00001 0.00000 -0.00352 -0.00351 -1.79539 D49 -1.43188 0.00008 0.00000 0.00591 0.00573 -1.42615 D50 -0.11324 -0.00004 0.00000 0.00982 0.00994 -0.10330 D51 0.24676 0.00006 0.00000 0.01925 0.01917 0.26593 D52 -1.90249 -0.00034 0.00000 -0.02921 -0.02919 -1.93168 D53 2.28138 0.00016 0.00000 -0.02373 -0.02370 2.25767 D54 0.26668 0.00008 0.00000 -0.02530 -0.02538 0.24130 D55 -0.03546 -0.00078 0.00000 0.03016 0.03018 -0.00527 D56 -1.80727 -0.00040 0.00000 0.00874 0.00891 -1.79836 D57 1.83186 -0.00113 0.00000 -0.01740 -0.01744 1.81442 D58 -1.36540 -0.00042 0.00000 0.00727 0.00722 -1.35818 D59 2.27373 -0.00115 0.00000 -0.01887 -0.01913 2.25460 D60 -1.81862 -0.00050 0.00000 0.01236 0.01240 -1.80621 D61 2.69276 -0.00013 0.00000 -0.00906 -0.00887 2.68389 D62 0.04870 -0.00086 0.00000 -0.03520 -0.03522 0.01348 D63 1.73085 -0.00035 0.00000 0.05612 0.05596 1.78681 D64 -0.04096 0.00002 0.00000 0.03470 0.03469 -0.00627 D65 -2.68502 -0.00071 0.00000 0.00856 0.00834 -2.67668 D66 -1.99186 0.00016 0.00000 -0.02809 -0.02787 -2.01973 D67 0.28322 0.00007 0.00000 -0.02703 -0.02709 0.25613 D68 1.95644 -0.00018 0.00000 0.01375 0.01352 1.96996 D69 -0.12443 -0.00002 0.00000 0.01065 0.01080 -0.11363 D70 -1.57619 -0.00018 0.00000 -0.02719 -0.02709 -1.60328 D71 1.58022 0.00009 0.00000 0.01708 0.01705 1.59727 D72 -2.03739 0.00066 0.00000 0.04458 0.04449 -1.99290 D73 -1.54659 0.00169 0.00000 0.03330 0.03342 -1.51317 D74 2.07283 0.00055 0.00000 0.00563 0.00571 2.07855 D75 0.87296 0.00031 0.00000 -0.00989 -0.01012 0.86283 Item Value Threshold Converged? Maximum Force 0.010243 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.074882 0.001800 NO RMS Displacement 0.017192 0.001200 NO Predicted change in Energy=-5.664434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165970 1.512273 -0.843436 2 6 0 -0.182576 0.752211 0.241357 3 6 0 -0.212987 -0.640835 0.175786 4 6 0 0.104524 -1.310160 -0.974939 5 6 0 2.177975 -0.599775 -1.339731 6 6 0 2.197478 0.773352 -1.268292 7 1 0 0.305982 2.571789 -0.733300 8 1 0 -0.082137 1.195221 -1.835862 9 1 0 -0.222891 1.217439 1.209051 10 1 0 -0.279612 -1.192535 1.095384 11 1 0 0.200183 -2.380106 -0.965654 12 1 0 -0.112337 -0.888346 -1.934594 13 1 0 2.549526 -1.186490 -0.524886 14 1 0 2.197663 -1.084334 -2.297721 15 1 0 2.238148 1.352485 -2.171747 16 1 0 2.596479 1.259144 -0.400969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369655 0.000000 3 C 2.412115 1.394921 0.000000 4 C 2.826163 2.411468 1.368568 0.000000 5 C 2.958922 3.146412 2.831109 2.221917 0.000000 6 C 2.203073 2.818535 3.145732 2.967749 1.375123 7 H 1.074387 2.121205 3.378864 3.894676 3.732417 8 H 1.070975 2.126307 2.726711 2.655742 2.928525 9 H 2.109702 1.074474 2.126245 3.356452 3.944961 10 H 3.357611 2.126221 1.074463 2.108941 3.510112 11 H 3.894448 3.378578 2.121004 1.074254 2.687224 12 H 2.651613 2.726008 2.127227 1.070464 2.383834 13 H 3.614711 3.436578 2.901751 2.489151 1.070634 14 H 3.603483 3.935144 3.482265 2.486359 1.073746 15 H 2.466549 3.470346 3.936027 3.615851 2.123015 16 H 2.483389 2.897017 3.440300 3.624996 2.124147 6 7 8 9 10 6 C 0.000000 7 H 2.664272 0.000000 8 H 2.386787 1.805884 0.000000 9 H 3.491794 2.426252 3.048246 0.000000 10 H 3.948120 4.225771 3.785839 2.413320 0.000000 11 H 3.745007 4.958472 3.690519 4.225005 2.426604 12 H 2.922404 3.686547 2.086124 3.785374 3.049799 13 H 2.125458 4.381961 3.783761 4.058535 3.260266 14 H 2.123847 4.403761 3.256866 4.843005 4.202590 15 H 1.073909 2.699833 2.349739 4.183867 4.846688 16 H 1.071188 2.660800 3.039405 3.246960 4.064689 11 12 13 14 15 11 H 0.000000 12 H 1.806062 0.000000 13 H 2.671780 3.026827 0.000000 14 H 2.728252 2.346567 1.810301 0.000000 15 H 4.420430 3.256125 3.042285 2.440409 0.000000 16 H 4.393773 3.781719 2.449221 3.041153 1.809079 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 0.401241 1.416839 0.495535 2 6 0 1.279128 0.719024 -0.290800 3 6 0 1.307019 -0.675618 -0.291542 4 6 0 0.458301 -1.408746 0.492791 5 6 0 -1.523213 -0.710355 -0.230234 6 6 0 -1.538226 0.664686 -0.229906 7 1 0 0.311083 2.481631 0.384191 8 1 0 0.109415 1.041733 1.455285 9 1 0 1.801291 1.239197 -1.072632 10 1 0 1.852943 -1.173570 -1.071594 11 1 0 0.408633 -2.475879 0.379738 12 1 0 0.137706 -1.044182 1.446838 13 1 0 -1.405572 -1.247144 -1.149078 14 1 0 -2.022215 -1.249367 0.552960 15 1 0 -2.054301 1.190830 0.551195 16 1 0 -1.444483 1.201766 -1.151969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435846 3.6213219 2.3529588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5260570556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.004580 0.000901 0.033997 Ang= 3.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603194253 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 -0.001207920 0.000061279 0.000303754 2 6 0.000060377 0.000600065 0.000170004 3 6 -0.000036673 -0.000234116 0.000101972 4 6 -0.000072575 -0.000130072 -0.000366704 5 6 0.000220149 0.000217114 -0.000000014 6 6 0.001590109 -0.000221450 -0.000376675 7 1 0.000099868 -0.000085270 -0.000009813 8 1 0.000395828 0.000039542 -0.000042741 9 1 -0.000069086 -0.000110757 0.000071509 10 1 -0.000004693 0.000082577 0.000064009 11 1 0.000102906 0.000036272 -0.000021656 12 1 -0.000335388 -0.000088030 -0.000051475 13 1 0.000190658 0.000195567 0.000097860 14 1 -0.000340110 -0.000059196 0.000051455 15 1 -0.000078291 -0.000096325 -0.000057293 16 1 -0.000515157 -0.000207199 0.000065807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590109 RMS 0.000349673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506406 RMS 0.000097299 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 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 --- -0.02305 0.00261 0.00969 0.01840 0.02164 Eigenvalues --- 0.02449 0.02925 0.03106 0.03742 0.03956 Eigenvalues --- 0.04080 0.04570 0.04953 0.05173 0.05440 Eigenvalues --- 0.05772 0.05936 0.06464 0.07457 0.07690 Eigenvalues --- 0.07943 0.08132 0.09497 0.10002 0.11860 Eigenvalues --- 0.12321 0.15510 0.16519 0.30322 0.31347 Eigenvalues --- 0.32532 0.33112 0.33866 0.34364 0.34547 Eigenvalues --- 0.34851 0.34854 0.35639 0.37247 0.37896 Eigenvalues --- 0.39468 0.473991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D65 D61 D35 1 0.31712 0.29007 -0.22424 0.20042 0.19932 D31 D74 D59 D7 D6 1 0.19524 -0.17238 -0.17194 -0.16084 -0.16084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03204 -0.04499 0.00042 -0.02305 2 R2 -0.04431 0.29007 -0.00009 0.00261 3 R3 -0.00442 0.00205 0.00038 0.00969 4 R4 -0.00627 -0.00513 0.00002 0.01840 5 R5 -0.04290 0.08691 0.00005 0.02164 6 R6 -0.00701 -0.00049 -0.00007 0.02449 7 R7 0.46242 -0.11419 0.00002 0.02925 8 R8 0.02775 -0.08558 0.00011 0.03106 9 R9 -0.00702 -0.00084 0.00007 0.03742 10 R10 -0.01553 0.31712 -0.00019 0.03956 11 R11 -0.00428 -0.00243 -0.00027 0.04080 12 R12 -0.01320 -0.00087 0.00009 0.04570 13 R13 0.22203 0.07554 -0.00006 0.04953 14 R14 0.04438 -0.04624 0.00007 0.05173 15 R15 0.13424 0.07670 0.00007 0.05440 16 R16 -0.01200 -0.00132 -0.00031 0.05772 17 R17 0.00068 -0.00300 0.00001 0.05936 18 R18 -0.00673 -0.00147 -0.00036 0.06464 19 R19 0.00403 -0.00241 -0.00003 0.07457 20 R20 0.19631 0.05042 -0.00014 0.07690 21 R21 0.16254 -0.01015 -0.00010 0.07943 22 A1 0.13304 -0.05392 0.00005 0.08132 23 A2 -0.00931 0.04391 0.00005 0.09497 24 A3 -0.03581 0.00483 0.00034 0.10002 25 A4 -0.06269 -0.02398 -0.00010 0.11860 26 A5 0.05405 -0.05618 0.00019 0.12321 27 A6 -0.01139 0.00708 0.00011 0.15510 28 A7 -0.02204 0.00539 -0.00032 0.16519 29 A8 -0.00130 -0.00402 -0.00019 0.30322 30 A9 -0.11895 0.08611 0.00010 0.31347 31 A10 0.01272 -0.00132 -0.00022 0.32532 32 A11 0.00794 -0.01674 -0.00001 0.33112 33 A12 0.05995 -0.06758 0.00002 0.33866 34 A13 -0.01547 -0.00031 -0.00003 0.34364 35 A14 0.01084 0.00207 -0.00006 0.34547 36 A15 -0.00534 -0.00263 0.00001 0.34851 37 A16 0.10010 -0.03186 0.00000 0.34854 38 A17 -0.01102 0.02840 -0.00016 0.35639 39 A18 -0.03918 0.00734 0.00036 0.37247 40 A19 0.11151 -0.03697 -0.00017 0.37896 41 A20 -0.05023 0.00995 -0.00015 0.39468 42 A21 0.08144 -0.10995 -0.00003 0.47399 43 A22 -0.00565 0.01639 0.000001000.00000 44 A23 -0.03550 0.02926 0.000001000.00000 45 A24 0.05456 -0.11181 0.000001000.00000 46 A25 -0.00095 -0.01955 0.000001000.00000 47 A26 0.13374 -0.11640 0.000001000.00000 48 A27 0.00955 -0.06298 0.000001000.00000 49 A28 -0.00245 -0.01485 0.000001000.00000 50 A29 -0.02983 0.02052 0.000001000.00000 51 A30 -0.01257 0.05088 0.000001000.00000 52 A31 0.11817 -0.12417 0.000001000.00000 53 A32 -0.01862 0.01342 0.000001000.00000 54 A33 -0.02914 -0.01179 0.000001000.00000 55 A34 0.09316 -0.10082 0.000001000.00000 56 A35 0.07614 -0.07600 0.000001000.00000 57 A36 -0.01846 0.06692 0.000001000.00000 58 A37 -0.01245 -0.00568 0.000001000.00000 59 A38 -0.03166 0.02321 0.000001000.00000 60 A39 -0.02568 0.01772 0.000001000.00000 61 A40 -0.06671 0.12333 0.000001000.00000 62 A41 -0.07298 0.09468 0.000001000.00000 63 A42 -0.10692 0.12305 0.000001000.00000 64 A43 -0.05903 0.05498 0.000001000.00000 65 A44 -0.09215 0.11230 0.000001000.00000 66 D1 0.06347 -0.06276 0.000001000.00000 67 D2 0.01314 -0.06276 0.000001000.00000 68 D3 0.05105 -0.01498 0.000001000.00000 69 D4 0.00073 -0.01499 0.000001000.00000 70 D5 -0.00500 0.01787 0.000001000.00000 71 D6 0.19960 -0.16084 0.000001000.00000 72 D7 0.14927 -0.16084 0.000001000.00000 73 D8 0.14355 -0.12798 0.000001000.00000 74 D9 -0.07980 0.07039 0.000001000.00000 75 D10 -0.06722 0.09742 0.000001000.00000 76 D11 -0.09196 0.11335 0.000001000.00000 77 D12 -0.05869 0.08581 0.000001000.00000 78 D13 -0.04611 0.11283 0.000001000.00000 79 D14 -0.07086 0.12877 0.000001000.00000 80 D15 -0.06024 0.07924 0.000001000.00000 81 D16 -0.04767 0.10626 0.000001000.00000 82 D17 -0.07241 0.12220 0.000001000.00000 83 D18 -0.15265 0.06862 0.000001000.00000 84 D19 -0.01242 -0.07896 0.000001000.00000 85 D20 0.00034 -0.00104 0.000001000.00000 86 D21 -0.04975 -0.00570 0.000001000.00000 87 D22 0.05219 -0.00068 0.000001000.00000 88 D23 0.00210 -0.00533 0.000001000.00000 89 D24 0.13301 -0.09195 0.000001000.00000 90 D25 0.08292 -0.09661 0.000001000.00000 91 D26 -0.00168 0.02372 0.000001000.00000 92 D27 -0.01603 0.02816 0.000001000.00000 93 D28 0.01901 0.00011 0.000001000.00000 94 D29 -0.06933 0.04723 0.000001000.00000 95 D30 -0.06539 0.05013 0.000001000.00000 96 D31 -0.21789 0.19524 0.000001000.00000 97 D32 -0.08827 0.03645 0.000001000.00000 98 D33 -0.02102 0.05131 0.000001000.00000 99 D34 -0.01708 0.05420 0.000001000.00000 100 D35 -0.16958 0.19932 0.000001000.00000 101 D36 -0.03996 0.04053 0.000001000.00000 102 D37 0.00293 0.00617 0.000001000.00000 103 D38 0.02675 -0.02551 0.000001000.00000 104 D39 0.01280 -0.01808 0.000001000.00000 105 D40 -0.00784 -0.01554 0.000001000.00000 106 D41 0.01597 -0.04721 0.000001000.00000 107 D42 0.00203 -0.03979 0.000001000.00000 108 D43 -0.01982 -0.00737 0.000001000.00000 109 D44 0.00399 -0.03905 0.000001000.00000 110 D45 -0.00996 -0.03162 0.000001000.00000 111 D46 0.16412 -0.10227 0.000001000.00000 112 D47 0.15569 -0.09529 0.000001000.00000 113 D48 0.01852 0.03856 0.000001000.00000 114 D49 0.01008 0.04554 0.000001000.00000 115 D50 0.00199 0.02316 0.000001000.00000 116 D51 -0.00644 0.03014 0.000001000.00000 117 D52 -0.01590 -0.00941 0.000001000.00000 118 D53 -0.00179 -0.03952 0.000001000.00000 119 D54 0.01082 -0.05382 0.000001000.00000 120 D55 0.04673 -0.05014 0.000001000.00000 121 D56 -0.04141 0.05104 0.000001000.00000 122 D57 0.11653 -0.15707 0.000001000.00000 123 D58 -0.05878 0.03617 0.000001000.00000 124 D59 0.09915 -0.17194 0.000001000.00000 125 D60 -0.10598 0.09924 0.000001000.00000 126 D61 -0.19412 0.20042 0.000001000.00000 127 D62 -0.03619 -0.00768 0.000001000.00000 128 D63 0.05200 -0.11731 0.000001000.00000 129 D64 -0.03615 -0.01613 0.000001000.00000 130 D65 0.12179 -0.22424 0.000001000.00000 131 D66 -0.01477 0.00384 0.000001000.00000 132 D67 0.01959 -0.06019 0.000001000.00000 133 D68 0.07655 -0.09231 0.000001000.00000 134 D69 -0.00554 0.02959 0.000001000.00000 135 D70 -0.07283 0.12394 0.000001000.00000 136 D71 0.04638 -0.08087 0.000001000.00000 137 D72 -0.09918 0.10895 0.000001000.00000 138 D73 -0.03397 0.03822 0.000001000.00000 139 D74 0.11378 -0.17238 0.000001000.00000 140 D75 -0.08769 0.14664 0.000001000.00000 RFO step: Lambda0=7.518365372D-06 Lambda=-2.92004070D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356696 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58827 -0.00014 0.00000 -0.00045 -0.00045 2.58782 R2 4.16320 0.00051 0.00000 0.01437 0.01436 4.17757 R3 2.03030 -0.00007 0.00000 -0.00039 -0.00039 2.02991 R4 2.02385 -0.00001 0.00000 -0.00001 -0.00001 2.02384 R5 2.63602 0.00023 0.00000 -0.00097 -0.00097 2.63505 R6 2.03046 0.00002 0.00000 0.00007 0.00007 2.03053 R7 5.47457 0.00015 0.00000 0.00183 0.00183 5.47640 R8 2.58622 0.00029 0.00000 0.00267 0.00268 2.58890 R9 2.03044 0.00001 0.00000 0.00002 0.00002 2.03046 R10 4.19881 0.00010 0.00000 -0.01692 -0.01693 4.18189 R11 2.03005 -0.00003 0.00000 0.00006 0.00006 2.03010 R12 2.02288 0.00000 0.00000 0.00004 0.00005 2.02293 R13 4.70381 0.00012 0.00000 -0.00581 -0.00581 4.69801 R14 2.59861 -0.00024 0.00000 -0.00067 -0.00067 2.59793 R15 4.50479 0.00022 0.00000 -0.00318 -0.00319 4.50160 R16 2.02321 -0.00003 0.00000 -0.00006 -0.00005 2.02315 R17 2.02909 -0.00002 0.00000 0.00022 0.00022 2.02931 R18 2.02939 -0.00005 0.00000 -0.00017 -0.00018 2.02922 R19 2.02425 -0.00016 0.00000 -0.00067 -0.00067 2.02359 R20 4.44036 0.00010 0.00000 0.00961 0.00962 4.44998 R21 4.43437 -0.00005 0.00000 0.00462 0.00463 4.43900 A1 1.77345 0.00006 0.00000 -0.00071 -0.00071 1.77274 A2 2.09350 -0.00007 0.00000 -0.00061 -0.00061 2.09289 A3 2.10679 0.00016 0.00000 0.00137 0.00137 2.10816 A4 1.80325 -0.00004 0.00000 0.00208 0.00209 1.80533 A5 1.50638 -0.00018 0.00000 -0.00467 -0.00467 1.50171 A6 2.00108 -0.00003 0.00000 0.00066 0.00066 2.00174 A7 2.12058 -0.00010 0.00000 0.00014 0.00014 2.12072 A8 2.07440 0.00014 0.00000 0.00123 0.00123 2.07562 A9 1.02766 0.00002 0.00000 -0.00069 -0.00070 1.02696 A10 2.06453 -0.00004 0.00000 -0.00061 -0.00061 2.06392 A11 1.75711 -0.00016 0.00000 -0.00171 -0.00172 1.75539 A12 1.73140 0.00013 0.00000 0.00591 0.00592 1.73732 A13 2.12102 0.00003 0.00000 -0.00055 -0.00055 2.12047 A14 2.06451 -0.00012 0.00000 -0.00072 -0.00072 2.06378 A15 2.07476 0.00009 0.00000 0.00097 0.00097 2.07572 A16 1.77030 -0.00002 0.00000 0.00327 0.00327 1.77357 A17 2.09497 0.00000 0.00000 -0.00100 -0.00100 2.09397 A18 2.11072 0.00002 0.00000 -0.00093 -0.00096 2.10976 A19 1.62238 -0.00004 0.00000 0.00052 0.00052 1.62290 A20 1.80982 -0.00005 0.00000 -0.00233 -0.00233 1.80749 A21 1.48658 0.00007 0.00000 0.00635 0.00636 1.49294 A22 2.00232 -0.00002 0.00000 -0.00103 -0.00104 2.00128 A23 1.53124 -0.00002 0.00000 -0.00085 -0.00084 1.53040 A24 1.91931 0.00005 0.00000 0.00737 0.00737 1.92668 A25 1.90071 0.00010 0.00000 0.00236 0.00235 1.90306 A26 1.59449 0.00003 0.00000 0.00526 0.00527 1.59975 A27 1.59011 -0.00014 0.00000 0.00222 0.00222 1.59233 A28 1.71880 0.00012 0.00000 -0.00033 -0.00033 1.71847 A29 2.09757 -0.00011 0.00000 -0.00251 -0.00253 2.09504 A30 2.09061 0.00007 0.00000 -0.00124 -0.00125 2.08935 A31 2.04542 0.00001 0.00000 0.00644 0.00644 2.05186 A32 2.01017 0.00005 0.00000 -0.00047 -0.00049 2.00968 A33 1.90907 -0.00005 0.00000 -0.00211 -0.00213 1.90694 A34 1.58708 0.00003 0.00000 0.00519 0.00519 1.59227 A35 1.60603 -0.00011 0.00000 -0.00714 -0.00713 1.59890 A36 2.08900 -0.00002 0.00000 -0.00024 -0.00024 2.08877 A37 2.09462 -0.00001 0.00000 0.00070 0.00067 2.09530 A38 2.00699 0.00009 0.00000 0.00153 0.00153 2.00853 A39 1.45442 0.00021 0.00000 0.00710 0.00710 1.46152 A40 1.19109 -0.00005 0.00000 -0.00698 -0.00698 1.18411 A41 1.47705 -0.00007 0.00000 -0.00806 -0.00806 1.46899 A42 1.10261 0.00000 0.00000 -0.00577 -0.00578 1.09684 A43 1.37582 0.00002 0.00000 -0.00226 -0.00227 1.37354 A44 1.31072 0.00018 0.00000 0.00464 0.00463 1.31536 D1 -1.03124 0.00006 0.00000 0.00349 0.00349 -1.02775 D2 1.87426 0.00002 0.00000 0.00716 0.00716 1.88143 D3 -3.00246 0.00009 0.00000 0.00168 0.00169 -3.00077 D4 -0.09695 0.00006 0.00000 0.00536 0.00536 -0.09159 D5 -1.54810 -0.00003 0.00000 -0.00121 -0.00122 -1.54932 D6 0.58518 -0.00008 0.00000 -0.00216 -0.00216 0.58303 D7 -2.79250 -0.00012 0.00000 0.00152 0.00151 -2.79098 D8 2.03954 -0.00021 0.00000 -0.00505 -0.00507 2.03447 D9 0.88751 0.00006 0.00000 -0.00702 -0.00700 0.88050 D10 3.01794 0.00004 0.00000 -0.00558 -0.00557 3.01237 D11 -1.25726 0.00013 0.00000 -0.00405 -0.00406 -1.26132 D12 3.06771 0.00000 0.00000 -0.00713 -0.00712 3.06059 D13 -1.08504 -0.00002 0.00000 -0.00569 -0.00569 -1.09073 D14 0.92294 0.00007 0.00000 -0.00417 -0.00418 0.91876 D15 -1.21754 -0.00007 0.00000 -0.00745 -0.00745 -1.22498 D16 0.91290 -0.00009 0.00000 -0.00601 -0.00601 0.90689 D17 2.92088 0.00000 0.00000 -0.00449 -0.00450 2.91637 D18 -2.14097 0.00008 0.00000 0.00657 0.00657 -2.13440 D19 1.42449 -0.00007 0.00000 0.00324 0.00324 1.42773 D20 0.00047 -0.00002 0.00000 0.00331 0.00331 0.00378 D21 2.91114 -0.00003 0.00000 0.00194 0.00193 2.91308 D22 -2.90633 -0.00001 0.00000 -0.00058 -0.00058 -2.90691 D23 0.00435 -0.00002 0.00000 -0.00196 -0.00196 0.00239 D24 -1.04522 0.00003 0.00000 0.00518 0.00518 -1.04003 D25 1.86546 0.00003 0.00000 0.00381 0.00381 1.86927 D26 -1.02743 0.00003 0.00000 -0.00664 -0.00665 -1.03408 D27 1.07540 0.00000 0.00000 -0.00538 -0.00538 1.07002 D28 -3.09121 -0.00005 0.00000 -0.00466 -0.00466 -3.09586 D29 1.02243 0.00001 0.00000 0.00131 0.00131 1.02374 D30 3.00028 -0.00006 0.00000 0.00028 0.00027 3.00055 D31 -0.56949 -0.00007 0.00000 -0.00800 -0.00800 -0.57749 D32 1.44537 -0.00002 0.00000 0.00100 0.00098 1.44635 D33 -1.88693 0.00004 0.00000 0.00291 0.00291 -1.88402 D34 0.09092 -0.00003 0.00000 0.00188 0.00188 0.09279 D35 2.80433 -0.00003 0.00000 -0.00640 -0.00640 2.79794 D36 -1.46399 0.00001 0.00000 0.00260 0.00259 -1.46140 D37 -0.87703 0.00002 0.00000 -0.00573 -0.00575 -0.88278 D38 1.26381 -0.00006 0.00000 -0.00566 -0.00566 1.25815 D39 -3.00848 -0.00002 0.00000 -0.00588 -0.00589 -3.01437 D40 -3.06024 0.00005 0.00000 -0.00509 -0.00510 -3.06533 D41 -0.91940 -0.00004 0.00000 -0.00502 -0.00501 -0.92441 D42 1.09150 0.00001 0.00000 -0.00523 -0.00523 1.08626 D43 1.22810 0.00006 0.00000 -0.00544 -0.00544 1.22266 D44 -2.91424 -0.00003 0.00000 -0.00537 -0.00535 -2.91960 D45 -0.90335 0.00002 0.00000 -0.00558 -0.00557 -0.90892 D46 1.75308 0.00002 0.00000 0.00756 0.00756 1.76064 D47 2.12232 0.00002 0.00000 0.00918 0.00918 2.13150 D48 -1.79539 0.00002 0.00000 -0.00029 -0.00029 -1.79568 D49 -1.42615 0.00002 0.00000 0.00133 0.00133 -1.42482 D50 -0.10330 0.00002 0.00000 0.00202 0.00202 -0.10129 D51 0.26593 0.00002 0.00000 0.00363 0.00364 0.26957 D52 -1.93168 -0.00005 0.00000 -0.00644 -0.00644 -1.93811 D53 2.25767 -0.00005 0.00000 -0.00540 -0.00540 2.25228 D54 0.24130 -0.00003 0.00000 -0.00492 -0.00492 0.23638 D55 -0.00527 0.00004 0.00000 0.00710 0.00710 0.00182 D56 -1.79836 0.00005 0.00000 0.00213 0.00214 -1.79622 D57 1.81442 -0.00013 0.00000 -0.00301 -0.00301 1.81141 D58 -1.35818 0.00005 0.00000 0.00178 0.00178 -1.35640 D59 2.25460 -0.00014 0.00000 -0.00335 -0.00337 2.25123 D60 -1.80621 0.00000 0.00000 0.00012 0.00013 -1.80609 D61 2.68389 0.00001 0.00000 -0.00485 -0.00483 2.67906 D62 0.01348 -0.00018 0.00000 -0.00998 -0.00998 0.00350 D63 1.78681 -0.00003 0.00000 0.01084 0.01083 1.79765 D64 -0.00627 -0.00002 0.00000 0.00587 0.00587 -0.00040 D65 -2.67668 -0.00021 0.00000 0.00074 0.00073 -2.67595 D66 -2.01973 0.00001 0.00000 -0.00581 -0.00580 -2.02553 D67 0.25613 -0.00003 0.00000 -0.00524 -0.00524 0.25089 D68 1.96996 0.00010 0.00000 0.00550 0.00548 1.97544 D69 -0.11363 0.00002 0.00000 0.00213 0.00213 -0.11150 D70 -1.60328 0.00014 0.00000 -0.00491 -0.00492 -1.60820 D71 1.59727 -0.00001 0.00000 0.00332 0.00332 1.60058 D72 -1.99290 0.00015 0.00000 0.00803 0.00802 -1.98488 D73 -1.51317 0.00004 0.00000 0.00679 0.00680 -1.50638 D74 2.07855 -0.00011 0.00000 0.00233 0.00232 2.08087 D75 0.86283 -0.00001 0.00000 -0.00482 -0.00483 0.85800 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.013950 0.001800 NO RMS Displacement 0.003567 0.001200 NO Predicted change in Energy=-1.086606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162970 1.514863 -0.840196 2 6 0 -0.183752 0.752531 0.243288 3 6 0 -0.212553 -0.639926 0.175414 4 6 0 0.109019 -1.307099 -0.977118 5 6 0 2.175551 -0.602591 -1.338093 6 6 0 2.199072 0.770425 -1.272838 7 1 0 0.303118 2.573862 -0.727298 8 1 0 -0.083140 1.199561 -1.833668 9 1 0 -0.227575 1.215590 1.211910 10 1 0 -0.279647 -1.192552 1.094435 11 1 0 0.205444 -2.377015 -0.968885 12 1 0 -0.112883 -0.885926 -1.935928 13 1 0 2.549822 -1.184423 -0.521033 14 1 0 2.199585 -1.090464 -2.294431 15 1 0 2.241688 1.345103 -2.178934 16 1 0 2.594667 1.259396 -0.406177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369417 0.000000 3 C 2.411555 1.394408 0.000000 4 C 2.825797 2.411884 1.369985 0.000000 5 C 2.963443 3.146973 2.827568 2.212960 0.000000 6 C 2.210674 2.824325 3.146818 2.961736 1.374767 7 H 1.074182 2.120454 3.377756 3.893834 3.737503 8 H 1.070967 2.126900 2.727063 2.655927 2.931728 9 H 2.110268 1.074510 2.125439 3.356948 3.947571 10 H 3.356903 2.125323 1.074475 2.110809 3.506172 11 H 3.894236 3.378594 2.121702 1.074284 2.676979 12 H 2.653396 2.727370 2.127961 1.070488 2.382146 13 H 3.617329 3.436336 2.900384 2.486078 1.070605 14 H 3.612524 3.939156 3.481599 2.480466 1.073862 15 H 2.478327 3.478658 3.937841 3.609268 2.122474 16 H 2.483301 2.897987 3.438917 3.618192 2.123939 6 7 8 9 10 6 C 0.000000 7 H 2.672946 0.000000 8 H 2.388970 1.806087 0.000000 9 H 3.501537 2.426327 3.049043 0.000000 10 H 3.949849 4.224239 3.786107 2.411568 0.000000 11 H 3.738091 4.957730 3.690939 4.224947 2.428076 12 H 2.920330 3.688356 2.088204 3.786609 3.050398 13 H 2.123598 4.383483 3.786671 4.059198 3.258174 14 H 2.122867 4.413590 3.266091 4.848033 4.200170 15 H 1.073816 2.715722 2.354828 4.196648 4.848893 16 H 1.070835 2.661228 3.035120 3.253486 4.065164 11 12 13 14 15 11 H 0.000000 12 H 1.805506 0.000000 13 H 2.668137 3.030022 0.000000 14 H 2.718250 2.349015 1.810093 0.000000 15 H 4.411878 3.252775 3.040080 2.438668 0.000000 16 H 4.387312 3.778011 2.446927 3.040302 1.809587 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 0.429760 1.412568 0.493646 2 6 0 1.293772 0.696578 -0.291303 3 6 0 1.294695 -0.697829 -0.289751 4 6 0 0.428179 -1.413229 0.493966 5 6 0 -1.532248 -0.686698 -0.231341 6 6 0 -1.529851 0.688065 -0.228919 7 1 0 0.359652 2.478302 0.378924 8 1 0 0.128321 1.045134 1.453385 9 1 0 1.829131 1.204718 -1.072173 10 1 0 1.832614 -1.206844 -1.068238 11 1 0 0.358754 -2.479426 0.382218 12 1 0 0.117935 -1.043040 1.449295 13 1 0 -1.424433 -1.221169 -1.152705 14 1 0 -2.044113 -1.219415 0.548010 15 1 0 -2.040319 1.219246 0.552329 16 1 0 -1.423385 1.225755 -1.148834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461020 3.6195061 2.3522701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5176776769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000521 0.000287 0.008688 Ang= 1.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603202570 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000474951 0.000139945 -0.000118691 2 6 -0.000174577 0.000293632 0.000155293 3 6 0.000218856 -0.000624196 -0.000380080 4 6 -0.000332689 0.000043074 0.000340962 5 6 0.000424144 -0.000402553 -0.000021143 6 6 0.000783402 0.000618660 -0.000109298 7 1 0.000099799 0.000080390 -0.000110270 8 1 0.000309384 0.000015240 0.000034183 9 1 0.000062921 -0.000004232 -0.000009821 10 1 0.000060331 -0.000061927 -0.000043506 11 1 0.000066995 0.000011704 0.000011220 12 1 -0.000226559 0.000029148 -0.000092172 13 1 -0.000003900 -0.000042692 0.000152377 14 1 -0.000361452 -0.000088034 0.000094052 15 1 -0.000322409 0.000112153 0.000010109 16 1 -0.000129294 -0.000120310 0.000086784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783402 RMS 0.000253880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626065 RMS 0.000098344 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02273 0.00171 0.00941 0.01837 0.02156 Eigenvalues --- 0.02434 0.02924 0.03099 0.03725 0.03904 Eigenvalues --- 0.04044 0.04554 0.04958 0.05176 0.05447 Eigenvalues --- 0.05714 0.05924 0.06374 0.07459 0.07691 Eigenvalues --- 0.07951 0.08130 0.09514 0.09980 0.11839 Eigenvalues --- 0.12335 0.15508 0.16504 0.30350 0.31346 Eigenvalues --- 0.32562 0.33088 0.33812 0.34364 0.34548 Eigenvalues --- 0.34851 0.34854 0.35661 0.37316 0.37914 Eigenvalues --- 0.39492 0.476781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D65 D61 D35 1 0.35043 0.26742 -0.22569 0.20110 0.18953 D59 D31 D6 D74 D57 1 -0.18534 0.17979 -0.17591 -0.17188 -0.16642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03190 -0.04989 0.00036 -0.02273 2 R2 -0.04107 0.35043 -0.00002 0.00171 3 R3 -0.00448 0.00134 0.00003 0.00941 4 R4 -0.00633 -0.00572 -0.00001 0.01837 5 R5 -0.04293 0.08652 0.00004 0.02156 6 R6 -0.00695 -0.00039 -0.00005 0.02434 7 R7 0.46053 -0.11070 0.00001 0.02924 8 R8 0.02854 -0.08248 -0.00004 0.03099 9 R9 -0.00697 -0.00097 0.00012 0.03725 10 R10 -0.01986 0.26742 -0.00020 0.03904 11 R11 -0.00423 -0.00213 -0.00011 0.04044 12 R12 -0.01300 -0.00055 0.00009 0.04554 13 R13 0.21921 0.05736 -0.00002 0.04958 14 R14 0.04412 -0.05031 -0.00002 0.05176 15 R15 0.13276 0.06629 0.00002 0.05447 16 R16 -0.01176 -0.00116 -0.00019 0.05714 17 R17 0.00079 -0.00251 0.00005 0.05924 18 R18 -0.00674 -0.00186 -0.00015 0.06374 19 R19 0.00374 -0.00382 -0.00011 0.07459 20 R20 0.19782 0.07834 -0.00005 0.07691 21 R21 0.16281 0.00920 -0.00001 0.07951 22 A1 0.13221 -0.05839 0.00005 0.08130 23 A2 -0.00941 0.04383 -0.00012 0.09514 24 A3 -0.03473 0.00814 0.00010 0.09980 25 A4 -0.06177 -0.01750 -0.00017 0.11839 26 A5 0.05251 -0.07471 -0.00009 0.12335 27 A6 -0.01131 0.01035 -0.00007 0.15508 28 A7 -0.02205 0.00612 -0.00007 0.16504 29 A8 -0.00074 -0.00196 -0.00002 0.30350 30 A9 -0.11857 0.08504 0.00000 0.31346 31 A10 0.01260 -0.00137 0.00005 0.32562 32 A11 0.00744 -0.02082 -0.00004 0.33088 33 A12 0.06118 -0.05053 -0.00003 0.33812 34 A13 -0.01531 -0.00427 0.00000 0.34364 35 A14 0.01048 0.00167 0.00004 0.34548 36 A15 -0.00521 0.00059 0.00000 0.34851 37 A16 0.10061 -0.02293 0.00001 0.34854 38 A17 -0.01138 0.02795 0.00023 0.35661 39 A18 -0.04039 0.00292 -0.00037 0.37316 40 A19 0.11168 -0.04207 0.00019 0.37914 41 A20 -0.05048 0.00228 0.00012 0.39492 42 A21 0.08295 -0.09211 0.00086 0.47678 43 A22 -0.00583 0.01420 0.000001000.00000 44 A23 -0.03557 0.03144 0.000001000.00000 45 A24 0.05605 -0.08891 0.000001000.00000 46 A25 -0.00034 -0.01342 0.000001000.00000 47 A26 0.13471 -0.10193 0.000001000.00000 48 A27 0.01026 -0.05936 0.000001000.00000 49 A28 -0.00208 -0.02338 0.000001000.00000 50 A29 -0.03100 0.01362 0.000001000.00000 51 A30 -0.01317 0.04912 0.000001000.00000 52 A31 0.11920 -0.10401 0.000001000.00000 53 A32 -0.01930 0.01352 0.000001000.00000 54 A33 -0.02960 -0.01971 0.000001000.00000 55 A34 0.09412 -0.08771 0.000001000.00000 56 A35 0.07402 -0.10534 0.000001000.00000 57 A36 -0.01836 0.06909 0.000001000.00000 58 A37 -0.01197 -0.00414 0.000001000.00000 59 A38 -0.03086 0.02980 0.000001000.00000 60 A39 -0.02423 0.04573 0.000001000.00000 61 A40 -0.06820 0.10323 0.000001000.00000 62 A41 -0.07433 0.06526 0.000001000.00000 63 A42 -0.10783 0.10661 0.000001000.00000 64 A43 -0.05960 0.05190 0.000001000.00000 65 A44 -0.09068 0.13137 0.000001000.00000 66 D1 0.06435 -0.05384 0.000001000.00000 67 D2 0.01519 -0.04011 0.000001000.00000 68 D3 0.05146 -0.01094 0.000001000.00000 69 D4 0.00229 0.00278 0.000001000.00000 70 D5 -0.00520 0.01529 0.000001000.00000 71 D6 0.19863 -0.17591 0.000001000.00000 72 D7 0.14946 -0.16218 0.000001000.00000 73 D8 0.14197 -0.14967 0.000001000.00000 74 D9 -0.08147 0.04190 0.000001000.00000 75 D10 -0.06858 0.07481 0.000001000.00000 76 D11 -0.09287 0.09714 0.000001000.00000 77 D12 -0.06022 0.05787 0.000001000.00000 78 D13 -0.04732 0.09078 0.000001000.00000 79 D14 -0.07162 0.11311 0.000001000.00000 80 D15 -0.06174 0.05069 0.000001000.00000 81 D16 -0.04884 0.08359 0.000001000.00000 82 D17 -0.07314 0.10593 0.000001000.00000 83 D18 -0.15052 0.09505 0.000001000.00000 84 D19 -0.01142 -0.06991 0.000001000.00000 85 D20 0.00113 0.01148 0.000001000.00000 86 D21 -0.04892 0.00167 0.000001000.00000 87 D22 0.05165 -0.00208 0.000001000.00000 88 D23 0.00160 -0.01188 0.000001000.00000 89 D24 0.13363 -0.07562 0.000001000.00000 90 D25 0.08358 -0.08543 0.000001000.00000 91 D26 -0.00335 -0.00374 0.000001000.00000 92 D27 -0.01709 0.00387 0.000001000.00000 93 D28 0.01824 -0.02026 0.000001000.00000 94 D29 -0.06916 0.05729 0.000001000.00000 95 D30 -0.06542 0.05690 0.000001000.00000 96 D31 -0.21937 0.17979 0.000001000.00000 97 D32 -0.08818 0.04362 0.000001000.00000 98 D33 -0.02080 0.06703 0.000001000.00000 99 D34 -0.01706 0.06664 0.000001000.00000 100 D35 -0.17100 0.18953 0.000001000.00000 101 D36 -0.03981 0.05336 0.000001000.00000 102 D37 0.00165 -0.02457 0.000001000.00000 103 D38 0.02555 -0.05685 0.000001000.00000 104 D39 0.01170 -0.04964 0.000001000.00000 105 D40 -0.00864 -0.04652 0.000001000.00000 106 D41 0.01526 -0.07880 0.000001000.00000 107 D42 0.00141 -0.07159 0.000001000.00000 108 D43 -0.02049 -0.04005 0.000001000.00000 109 D44 0.00340 -0.07234 0.000001000.00000 110 D45 -0.01044 -0.06512 0.000001000.00000 111 D46 0.16513 -0.08134 0.000001000.00000 112 D47 0.15705 -0.06499 0.000001000.00000 113 D48 0.01811 0.03888 0.000001000.00000 114 D49 0.01003 0.05523 0.000001000.00000 115 D50 0.00208 0.03693 0.000001000.00000 116 D51 -0.00600 0.05328 0.000001000.00000 117 D52 -0.01716 -0.04121 0.000001000.00000 118 D53 -0.00259 -0.07106 0.000001000.00000 119 D54 0.01021 -0.08689 0.000001000.00000 120 D55 0.04789 -0.01832 0.000001000.00000 121 D56 -0.04115 0.07066 0.000001000.00000 122 D57 0.11495 -0.16642 0.000001000.00000 123 D58 -0.05866 0.05174 0.000001000.00000 124 D59 0.09745 -0.18534 0.000001000.00000 125 D60 -0.10583 0.11213 0.000001000.00000 126 D61 -0.19487 0.20110 0.000001000.00000 127 D62 -0.03877 -0.03598 0.000001000.00000 128 D63 0.05409 -0.07758 0.000001000.00000 129 D64 -0.03495 0.01139 0.000001000.00000 130 D65 0.12115 -0.22569 0.000001000.00000 131 D66 -0.01560 -0.02737 0.000001000.00000 132 D67 0.01881 -0.09529 0.000001000.00000 133 D68 0.07735 -0.07752 0.000001000.00000 134 D69 -0.00536 0.04445 0.000001000.00000 135 D70 -0.07387 0.11299 0.000001000.00000 136 D71 0.04680 -0.07155 0.000001000.00000 137 D72 -0.09720 0.14481 0.000001000.00000 138 D73 -0.03229 0.06543 0.000001000.00000 139 D74 0.11407 -0.17188 0.000001000.00000 140 D75 -0.08829 0.13073 0.000001000.00000 RFO step: Lambda0=5.742905781D-06 Lambda=-6.71733123D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145969 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58782 0.00019 0.00000 0.00152 0.00152 2.58934 R2 4.17757 0.00011 0.00000 -0.00518 -0.00518 4.17238 R3 2.02991 0.00008 0.00000 0.00021 0.00021 2.03012 R4 2.02384 -0.00011 0.00000 -0.00013 -0.00013 2.02371 R5 2.63505 0.00051 0.00000 -0.00051 -0.00051 2.63454 R6 2.03053 -0.00001 0.00000 -0.00003 -0.00003 2.03050 R7 5.47640 0.00009 0.00000 0.00668 0.00668 5.48308 R8 2.58890 -0.00047 0.00000 0.00015 0.00015 2.58905 R9 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R10 4.18189 0.00010 0.00000 -0.00367 -0.00367 4.17821 R11 2.03010 -0.00001 0.00000 0.00002 0.00002 2.03012 R12 2.02293 0.00007 0.00000 0.00022 0.00022 2.02315 R13 4.69801 0.00006 0.00000 0.00217 0.00217 4.70018 R14 2.59793 0.00063 0.00000 0.00246 0.00246 2.60039 R15 4.50160 0.00018 0.00000 0.00206 0.00206 4.50366 R16 2.02315 0.00009 0.00000 0.00025 0.00025 2.02340 R17 2.02931 -0.00004 0.00000 -0.00004 -0.00004 2.02926 R18 2.02922 0.00007 0.00000 0.00021 0.00021 2.02942 R19 2.02359 -0.00007 0.00000 0.00000 0.00000 2.02358 R20 4.44998 -0.00009 0.00000 -0.00485 -0.00485 4.44513 R21 4.43900 -0.00006 0.00000 -0.00096 -0.00096 4.43803 A1 1.77274 -0.00007 0.00000 0.00198 0.00198 1.77473 A2 2.09289 0.00008 0.00000 -0.00024 -0.00024 2.09265 A3 2.10816 0.00002 0.00000 0.00012 0.00011 2.10827 A4 1.80533 -0.00004 0.00000 -0.00079 -0.00079 1.80454 A5 1.50171 -0.00001 0.00000 0.00042 0.00041 1.50213 A6 2.00174 -0.00006 0.00000 -0.00060 -0.00060 2.00114 A7 2.12072 0.00000 0.00000 -0.00015 -0.00015 2.12057 A8 2.07562 -0.00001 0.00000 -0.00015 -0.00015 2.07548 A9 1.02696 0.00003 0.00000 -0.00272 -0.00272 1.02424 A10 2.06392 0.00001 0.00000 0.00010 0.00010 2.06402 A11 1.75539 -0.00003 0.00000 0.00061 0.00061 1.75600 A12 1.73732 -0.00002 0.00000 0.00119 0.00119 1.73851 A13 2.12047 0.00011 0.00000 -0.00002 -0.00002 2.12045 A14 2.06378 0.00003 0.00000 0.00049 0.00049 2.06427 A15 2.07572 -0.00013 0.00000 -0.00035 -0.00035 2.07537 A16 1.77357 -0.00002 0.00000 -0.00002 -0.00002 1.77355 A17 2.09397 0.00000 0.00000 -0.00045 -0.00045 2.09353 A18 2.10976 0.00000 0.00000 -0.00037 -0.00037 2.10939 A19 1.62290 -0.00004 0.00000 -0.00049 -0.00049 1.62241 A20 1.80749 -0.00002 0.00000 -0.00043 -0.00043 1.80706 A21 1.49294 0.00004 0.00000 0.00281 0.00281 1.49575 A22 2.00128 0.00001 0.00000 -0.00011 -0.00011 2.00117 A23 1.53040 -0.00003 0.00000 -0.00005 -0.00005 1.53036 A24 1.92668 0.00005 0.00000 0.00272 0.00271 1.92939 A25 1.90306 0.00005 0.00000 0.00071 0.00071 1.90377 A26 1.59975 -0.00004 0.00000 0.00299 0.00299 1.60274 A27 1.59233 -0.00012 0.00000 -0.00200 -0.00201 1.59033 A28 1.71847 0.00005 0.00000 -0.00016 -0.00016 1.71831 A29 2.09504 -0.00002 0.00000 -0.00056 -0.00056 2.09448 A30 2.08935 0.00006 0.00000 -0.00021 -0.00021 2.08914 A31 2.05186 -0.00004 0.00000 0.00304 0.00304 2.05490 A32 2.00968 0.00000 0.00000 0.00002 0.00003 2.00970 A33 1.90694 -0.00007 0.00000 -0.00061 -0.00061 1.90633 A34 1.59227 -0.00009 0.00000 0.00100 0.00101 1.59328 A35 1.59890 0.00005 0.00000 0.00192 0.00192 1.60082 A36 2.08877 0.00011 0.00000 -0.00048 -0.00048 2.08829 A37 2.09530 -0.00007 0.00000 -0.00052 -0.00052 2.09478 A38 2.00853 0.00002 0.00000 0.00001 0.00001 2.00854 A39 1.46152 0.00004 0.00000 0.00087 0.00087 1.46239 A40 1.18411 -0.00003 0.00000 -0.00274 -0.00274 1.18137 A41 1.46899 -0.00006 0.00000 -0.00323 -0.00323 1.46576 A42 1.09684 0.00002 0.00000 -0.00278 -0.00278 1.09405 A43 1.37354 0.00006 0.00000 0.00020 0.00020 1.37374 A44 1.31536 0.00000 0.00000 -0.00292 -0.00292 1.31244 D1 -1.02775 -0.00001 0.00000 0.00160 0.00161 -1.02615 D2 1.88143 -0.00004 0.00000 0.00064 0.00064 1.88207 D3 -3.00077 0.00004 0.00000 0.00129 0.00129 -2.99948 D4 -0.09159 0.00002 0.00000 0.00032 0.00032 -0.09127 D5 -1.54932 0.00002 0.00000 0.00034 0.00034 -1.54898 D6 0.58303 -0.00006 0.00000 0.00332 0.00332 0.58635 D7 -2.79098 -0.00009 0.00000 0.00236 0.00236 -2.78862 D8 2.03447 -0.00008 0.00000 0.00238 0.00238 2.03685 D9 0.88050 -0.00006 0.00000 -0.00330 -0.00330 0.87720 D10 3.01237 0.00000 0.00000 -0.00354 -0.00353 3.00884 D11 -1.26132 0.00002 0.00000 -0.00341 -0.00341 -1.26473 D12 3.06059 -0.00001 0.00000 -0.00303 -0.00303 3.05756 D13 -1.09073 0.00005 0.00000 -0.00327 -0.00327 -1.09400 D14 0.91876 0.00007 0.00000 -0.00314 -0.00314 0.91562 D15 -1.22498 -0.00007 0.00000 -0.00358 -0.00358 -1.22856 D16 0.90689 -0.00001 0.00000 -0.00382 -0.00382 0.90307 D17 2.91637 0.00000 0.00000 -0.00369 -0.00369 2.91268 D18 -2.13440 0.00007 0.00000 -0.00182 -0.00182 -2.13622 D19 1.42773 -0.00006 0.00000 0.00004 0.00004 1.42777 D20 0.00378 -0.00004 0.00000 -0.00119 -0.00119 0.00258 D21 2.91308 -0.00004 0.00000 -0.00067 -0.00067 2.91241 D22 -2.90691 -0.00001 0.00000 -0.00020 -0.00020 -2.90711 D23 0.00239 -0.00001 0.00000 0.00032 0.00033 0.00272 D24 -1.04003 -0.00006 0.00000 0.00163 0.00163 -1.03840 D25 1.86927 -0.00005 0.00000 0.00216 0.00216 1.87143 D26 -1.03408 0.00000 0.00000 -0.00097 -0.00097 -1.03505 D27 1.07002 0.00002 0.00000 -0.00113 -0.00113 1.06890 D28 -3.09586 0.00001 0.00000 -0.00045 -0.00044 -3.09631 D29 1.02374 0.00004 0.00000 -0.00009 -0.00009 1.02365 D30 3.00055 -0.00001 0.00000 -0.00085 -0.00085 2.99970 D31 -0.57749 0.00001 0.00000 -0.00333 -0.00333 -0.58082 D32 1.44635 0.00005 0.00000 -0.00049 -0.00049 1.44586 D33 -1.88402 0.00001 0.00000 -0.00073 -0.00073 -1.88475 D34 0.09279 -0.00004 0.00000 -0.00149 -0.00149 0.09131 D35 2.79794 -0.00002 0.00000 -0.00397 -0.00397 2.79397 D36 -1.46140 0.00002 0.00000 -0.00113 -0.00113 -1.46253 D37 -0.88278 -0.00001 0.00000 -0.00222 -0.00222 -0.88500 D38 1.25815 -0.00003 0.00000 -0.00137 -0.00137 1.25678 D39 -3.01437 -0.00003 0.00000 -0.00132 -0.00132 -3.01568 D40 -3.06533 0.00002 0.00000 -0.00154 -0.00154 -3.06687 D41 -0.92441 0.00000 0.00000 -0.00069 -0.00068 -0.92509 D42 1.08626 -0.00001 0.00000 -0.00063 -0.00063 1.08563 D43 1.22266 0.00000 0.00000 -0.00206 -0.00206 1.22060 D44 -2.91960 -0.00002 0.00000 -0.00121 -0.00120 -2.92080 D45 -0.90892 -0.00002 0.00000 -0.00115 -0.00115 -0.91008 D46 1.76064 -0.00001 0.00000 0.00164 0.00164 1.76228 D47 2.13150 0.00000 0.00000 0.00221 0.00221 2.13371 D48 -1.79568 0.00001 0.00000 -0.00080 -0.00080 -1.79648 D49 -1.42482 0.00002 0.00000 -0.00023 -0.00023 -1.42505 D50 -0.10129 0.00000 0.00000 0.00048 0.00048 -0.10080 D51 0.26957 0.00001 0.00000 0.00105 0.00106 0.27063 D52 -1.93811 -0.00001 0.00000 -0.00121 -0.00121 -1.93932 D53 2.25228 -0.00001 0.00000 -0.00077 -0.00077 2.25151 D54 0.23638 -0.00001 0.00000 -0.00099 -0.00099 0.23539 D55 0.00182 -0.00004 0.00000 0.00287 0.00287 0.00469 D56 -1.79622 0.00007 0.00000 0.00225 0.00225 -1.79397 D57 1.81141 -0.00007 0.00000 0.00461 0.00461 1.81603 D58 -1.35640 0.00007 0.00000 0.00182 0.00182 -1.35458 D59 2.25123 -0.00007 0.00000 0.00419 0.00419 2.25542 D60 -1.80609 -0.00002 0.00000 -0.00109 -0.00109 -1.80718 D61 2.67906 0.00009 0.00000 -0.00171 -0.00171 2.67735 D62 0.00350 -0.00005 0.00000 0.00066 0.00066 0.00416 D63 1.79765 -0.00014 0.00000 0.00073 0.00073 1.79838 D64 -0.00040 -0.00002 0.00000 0.00011 0.00011 -0.00029 D65 -2.67595 -0.00016 0.00000 0.00248 0.00248 -2.67347 D66 -2.02553 -0.00002 0.00000 -0.00208 -0.00208 -2.02761 D67 0.25089 -0.00002 0.00000 -0.00098 -0.00098 0.24990 D68 1.97544 0.00003 0.00000 0.00260 0.00260 1.97804 D69 -0.11150 0.00001 0.00000 0.00044 0.00043 -0.11107 D70 -1.60820 0.00015 0.00000 0.00081 0.00081 -1.60739 D71 1.60058 -0.00009 0.00000 0.00056 0.00056 1.60114 D72 -1.98488 0.00001 0.00000 -0.00182 -0.00182 -1.98670 D73 -1.50638 0.00011 0.00000 0.00005 0.00005 -1.50633 D74 2.08087 -0.00004 0.00000 0.00243 0.00243 2.08330 D75 0.85800 0.00002 0.00000 -0.00378 -0.00378 0.85422 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.005153 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-4.852534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164779 1.514766 -0.839743 2 6 0 -0.184263 0.751687 0.243487 3 6 0 -0.212888 -0.640472 0.174973 4 6 0 0.109634 -1.307110 -0.977697 5 6 0 2.174488 -0.602694 -1.336538 6 6 0 2.198157 0.771730 -1.273594 7 1 0 0.305845 2.573641 -0.725767 8 1 0 -0.082005 1.201356 -1.833574 9 1 0 -0.229041 1.214400 1.212215 10 1 0 -0.281120 -1.193955 1.093388 11 1 0 0.206812 -2.376964 -0.969255 12 1 0 -0.114497 -0.886513 -1.936371 13 1 0 2.551043 -1.182705 -0.519062 14 1 0 2.197794 -1.091993 -2.292140 15 1 0 2.240039 1.344480 -2.181074 16 1 0 2.596610 1.261678 -0.408800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370222 0.000000 3 C 2.411915 1.394138 0.000000 4 C 2.825784 2.411703 1.370064 0.000000 5 C 2.961312 3.145557 2.825890 2.211015 0.000000 6 C 2.207931 2.824511 3.147348 2.961597 1.376068 7 H 1.074293 2.121126 3.378008 3.893866 3.735502 8 H 1.070901 2.127637 2.728319 2.657377 2.931451 9 H 2.110887 1.074496 2.125248 3.356847 3.946507 10 H 3.357528 2.125379 1.074469 2.110660 3.504873 11 H 3.894111 3.378186 2.121511 1.074292 2.674823 12 H 2.654568 2.727700 2.127908 1.070604 2.383234 13 H 3.615722 3.435877 2.900864 2.487227 1.070736 14 H 3.610790 3.937354 3.478779 2.476782 1.073840 15 H 2.476867 3.479531 3.937999 3.608000 2.123446 16 H 2.482653 2.901521 3.442709 3.620409 2.124798 6 7 8 9 10 6 C 0.000000 7 H 2.669803 0.000000 8 H 2.386902 1.805777 0.000000 9 H 3.502356 2.426811 3.049364 0.000000 10 H 3.951372 4.224764 3.787383 2.411846 0.000000 11 H 3.737961 4.957578 3.692538 4.224532 2.427362 12 H 2.921885 3.689840 2.090651 3.786892 3.049873 13 H 2.124538 4.381070 3.787431 4.058607 3.259028 14 H 2.123888 4.412468 3.266071 4.846594 4.197286 15 H 1.073925 2.714750 2.352261 4.198534 4.849947 16 H 1.070833 2.658819 3.034568 3.257948 4.070384 11 12 13 14 15 11 H 0.000000 12 H 1.805546 0.000000 13 H 2.669147 3.033414 0.000000 14 H 2.713887 2.348507 1.810199 0.000000 15 H 4.410403 3.252852 3.040669 2.439369 0.000000 16 H 4.389186 3.781309 2.447293 3.040689 1.809684 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 0.422606 1.414192 0.492646 2 6 0 1.291495 0.701022 -0.290891 3 6 0 1.297549 -0.693102 -0.289099 4 6 0 0.432895 -1.411573 0.494002 5 6 0 -1.527774 -0.692837 -0.232486 6 6 0 -1.532257 0.683215 -0.227867 7 1 0 0.348001 2.479599 0.376684 8 1 0 0.122851 1.047248 1.453024 9 1 0 1.825814 1.211088 -1.071197 10 1 0 1.838320 -1.200721 -1.066513 11 1 0 0.367248 -2.477939 0.381501 12 1 0 0.122979 -1.043402 1.450346 13 1 0 -1.419407 -1.224841 -1.155364 14 1 0 -2.036604 -1.229140 0.546362 15 1 0 -2.045062 1.210199 0.554843 16 1 0 -1.431221 1.222411 -1.147510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459461 3.6220732 2.3528720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5234170710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000042 0.000127 -0.001967 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603204217 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000102634 -0.000016687 -0.000122505 2 6 -0.000093197 0.000003791 0.000096192 3 6 0.000017189 0.000027765 0.000063634 4 6 0.000382111 0.000021201 -0.000186180 5 6 -0.000148430 -0.000177873 0.000035274 6 6 0.000125005 0.000267409 -0.000030492 7 1 0.000004502 0.000017583 -0.000081844 8 1 0.000147998 -0.000043337 0.000001291 9 1 0.000047156 0.000005157 -0.000010910 10 1 0.000082619 -0.000001565 0.000004846 11 1 0.000012610 -0.000000478 -0.000021753 12 1 -0.000192546 0.000028491 -0.000068672 13 1 -0.000034477 -0.000002048 0.000085867 14 1 -0.000152789 -0.000038266 0.000067964 15 1 -0.000231724 0.000038734 0.000070560 16 1 -0.000068661 -0.000129876 0.000096729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382111 RMS 0.000110431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140348 RMS 0.000038659 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02437 0.00259 0.00955 0.01836 0.02145 Eigenvalues --- 0.02419 0.02915 0.03111 0.03601 0.03817 Eigenvalues --- 0.04017 0.04512 0.04968 0.05184 0.05453 Eigenvalues --- 0.05637 0.05912 0.06330 0.07436 0.07687 Eigenvalues --- 0.07952 0.08118 0.09497 0.10068 0.11786 Eigenvalues --- 0.12332 0.15517 0.16475 0.30337 0.31340 Eigenvalues --- 0.32571 0.33087 0.33791 0.34364 0.34548 Eigenvalues --- 0.34851 0.34854 0.35654 0.37358 0.37917 Eigenvalues --- 0.39496 0.478261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D65 D35 D31 1 0.34570 0.32404 -0.20543 0.20501 0.19958 D61 D59 D6 D74 D57 1 0.19608 -0.17332 -0.16738 -0.15969 -0.15534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03233 -0.06002 -0.00010 -0.02437 2 R2 -0.04263 0.34570 -0.00004 0.00259 3 R3 -0.00439 0.00007 -0.00004 0.00955 4 R4 -0.00628 -0.00296 0.00000 0.01836 5 R5 -0.04289 0.08197 0.00002 0.02145 6 R6 -0.00691 0.00055 -0.00002 0.02419 7 R7 0.45979 -0.09900 0.00001 0.02915 8 R8 0.02852 -0.08432 0.00000 0.03111 9 R9 -0.00693 -0.00082 0.00011 0.03601 10 R10 -0.02088 0.32404 -0.00004 0.03817 11 R11 -0.00419 -0.00243 0.00003 0.04017 12 R12 -0.01290 -0.00418 0.00008 0.04512 13 R13 0.21846 0.09172 0.00003 0.04968 14 R14 0.04461 -0.06278 -0.00007 0.05184 15 R15 0.13265 0.06081 -0.00002 0.05453 16 R16 -0.01162 -0.00353 0.00006 0.05637 17 R17 0.00073 -0.00126 0.00002 0.05912 18 R18 -0.00665 0.00000 -0.00001 0.06330 19 R19 0.00380 -0.00246 -0.00008 0.07436 20 R20 0.19580 0.11931 -0.00002 0.07687 21 R21 0.16171 0.02336 -0.00001 0.07952 22 A1 0.13224 -0.05671 0.00001 0.08118 23 A2 -0.00948 0.03358 -0.00017 0.09497 24 A3 -0.03479 0.00729 -0.00016 0.10068 25 A4 -0.06169 -0.01712 -0.00018 0.11786 26 A5 0.05241 -0.05987 -0.00010 0.12332 27 A6 -0.01144 0.01537 0.00000 0.15517 28 A7 -0.02197 0.00972 -0.00014 0.16475 29 A8 -0.00074 -0.00178 0.00002 0.30337 30 A9 -0.11867 0.08382 0.00000 0.31340 31 A10 0.01249 -0.00429 -0.00001 0.32571 32 A11 0.00740 -0.01067 -0.00004 0.33087 33 A12 0.06139 -0.05486 0.00001 0.33791 34 A13 -0.01517 -0.00275 0.00001 0.34364 35 A14 0.01056 -0.00212 0.00001 0.34548 36 A15 -0.00530 0.00383 0.00000 0.34851 37 A16 0.10028 -0.02258 -0.00001 0.34854 38 A17 -0.01148 0.02726 0.00009 0.35654 39 A18 -0.04076 0.01016 0.00005 0.37358 40 A19 0.11148 -0.03577 0.00004 0.37917 41 A20 -0.05031 0.01037 0.00015 0.39496 42 A21 0.08347 -0.12145 0.00007 0.47826 43 A22 -0.00581 0.01647 0.000001000.00000 44 A23 -0.03550 0.03850 0.000001000.00000 45 A24 0.05647 -0.12308 0.000001000.00000 46 A25 -0.00012 -0.02542 0.000001000.00000 47 A26 0.13497 -0.11079 0.000001000.00000 48 A27 0.00983 -0.04379 0.000001000.00000 49 A28 -0.00175 -0.02791 0.000001000.00000 50 A29 -0.03137 0.01910 0.000001000.00000 51 A30 -0.01321 0.04432 0.000001000.00000 52 A31 0.11938 -0.11552 0.000001000.00000 53 A32 -0.01917 0.01603 0.000001000.00000 54 A33 -0.02970 -0.00869 0.000001000.00000 55 A34 0.09413 -0.07826 0.000001000.00000 56 A35 0.07426 -0.09898 0.000001000.00000 57 A36 -0.01846 0.05814 0.000001000.00000 58 A37 -0.01208 0.00272 0.000001000.00000 59 A38 -0.03103 0.02174 0.000001000.00000 60 A39 -0.02403 0.03310 0.000001000.00000 61 A40 -0.06866 0.13383 0.000001000.00000 62 A41 -0.07464 0.10087 0.000001000.00000 63 A42 -0.10802 0.11923 0.000001000.00000 64 A43 -0.05948 0.04544 0.000001000.00000 65 A44 -0.09097 0.12219 0.000001000.00000 66 D1 0.06471 -0.06370 0.000001000.00000 67 D2 0.01567 -0.04618 0.000001000.00000 68 D3 0.05170 -0.01771 0.000001000.00000 69 D4 0.00266 -0.00019 0.000001000.00000 70 D5 -0.00513 0.01902 0.000001000.00000 71 D6 0.19888 -0.16738 0.000001000.00000 72 D7 0.14984 -0.14987 0.000001000.00000 73 D8 0.14205 -0.13066 0.000001000.00000 74 D9 -0.08187 0.04800 0.000001000.00000 75 D10 -0.06914 0.07574 0.000001000.00000 76 D11 -0.09320 0.09024 0.000001000.00000 77 D12 -0.06071 0.05345 0.000001000.00000 78 D13 -0.04798 0.08119 0.000001000.00000 79 D14 -0.07204 0.09569 0.000001000.00000 80 D15 -0.06242 0.05492 0.000001000.00000 81 D16 -0.04968 0.08266 0.000001000.00000 82 D17 -0.07375 0.09716 0.000001000.00000 83 D18 -0.15028 0.08717 0.000001000.00000 84 D19 -0.01121 -0.05967 0.000001000.00000 85 D20 0.00087 0.02091 0.000001000.00000 86 D21 -0.04870 0.01629 0.000001000.00000 87 D22 0.05128 0.00320 0.000001000.00000 88 D23 0.00171 -0.00143 0.000001000.00000 89 D24 0.13351 -0.07033 0.000001000.00000 90 D25 0.08394 -0.07495 0.000001000.00000 91 D26 -0.00344 -0.00641 0.000001000.00000 92 D27 -0.01695 -0.00045 0.000001000.00000 93 D28 0.01845 -0.02605 0.000001000.00000 94 D29 -0.06920 0.04411 0.000001000.00000 95 D30 -0.06560 0.05373 0.000001000.00000 96 D31 -0.21968 0.19958 0.000001000.00000 97 D32 -0.08827 0.02870 0.000001000.00000 98 D33 -0.02136 0.04954 0.000001000.00000 99 D34 -0.01776 0.05916 0.000001000.00000 100 D35 -0.17184 0.20501 0.000001000.00000 101 D36 -0.04043 0.03413 0.000001000.00000 102 D37 0.00163 -0.01178 0.000001000.00000 103 D38 0.02566 -0.04539 0.000001000.00000 104 D39 0.01185 -0.03535 0.000001000.00000 105 D40 -0.00842 -0.03652 0.000001000.00000 106 D41 0.01561 -0.07014 0.000001000.00000 107 D42 0.00180 -0.06010 0.000001000.00000 108 D43 -0.02033 -0.02578 0.000001000.00000 109 D44 0.00370 -0.05939 0.000001000.00000 110 D45 -0.01011 -0.04936 0.000001000.00000 111 D46 0.16486 -0.09807 0.000001000.00000 112 D47 0.15686 -0.08923 0.000001000.00000 113 D48 0.01767 0.04323 0.000001000.00000 114 D49 0.00966 0.05207 0.000001000.00000 115 D50 0.00191 0.03322 0.000001000.00000 116 D51 -0.00609 0.04206 0.000001000.00000 117 D52 -0.01689 -0.03094 0.000001000.00000 118 D53 -0.00220 -0.06025 0.000001000.00000 119 D54 0.01054 -0.07672 0.000001000.00000 120 D55 0.04805 -0.02618 0.000001000.00000 121 D56 -0.04087 0.04899 0.000001000.00000 122 D57 0.11528 -0.15534 0.000001000.00000 123 D58 -0.05838 0.03100 0.000001000.00000 124 D59 0.09777 -0.17332 0.000001000.00000 125 D60 -0.10598 0.12091 0.000001000.00000 126 D61 -0.19490 0.19608 0.000001000.00000 127 D62 -0.03876 -0.00825 0.000001000.00000 128 D63 0.05386 -0.07628 0.000001000.00000 129 D64 -0.03506 -0.00111 0.000001000.00000 130 D65 0.12108 -0.20543 0.000001000.00000 131 D66 -0.01556 -0.00971 0.000001000.00000 132 D67 0.01913 -0.08214 0.000001000.00000 133 D68 0.07770 -0.09600 0.000001000.00000 134 D69 -0.00555 0.03904 0.000001000.00000 135 D70 -0.07349 0.09981 0.000001000.00000 136 D71 0.04680 -0.05317 0.000001000.00000 137 D72 -0.09725 0.13592 0.000001000.00000 138 D73 -0.03218 0.04542 0.000001000.00000 139 D74 0.11422 -0.15969 0.000001000.00000 140 D75 -0.08893 0.12188 0.000001000.00000 RFO step: Lambda0=4.151859405D-07 Lambda=-2.69916677D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100805 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58934 0.00010 0.00000 0.00007 0.00007 2.58941 R2 4.17238 -0.00010 0.00000 0.00266 0.00266 4.17505 R3 2.03012 0.00001 0.00000 0.00005 0.00005 2.03017 R4 2.02371 -0.00003 0.00000 -0.00015 -0.00015 2.02356 R5 2.63454 0.00001 0.00000 0.00061 0.00061 2.63515 R6 2.03050 -0.00001 0.00000 -0.00004 -0.00004 2.03046 R7 5.48308 -0.00006 0.00000 0.00030 0.00030 5.48338 R8 2.58905 0.00007 0.00000 -0.00030 -0.00030 2.58875 R9 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 R10 4.17821 -0.00014 0.00000 -0.00193 -0.00193 4.17628 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.02315 0.00005 0.00000 0.00013 0.00013 2.02328 R13 4.70018 -0.00008 0.00000 -0.00067 -0.00067 4.69951 R14 2.60039 0.00013 0.00000 0.00012 0.00012 2.60051 R15 4.50366 0.00004 0.00000 0.00067 0.00067 4.50433 R16 2.02340 0.00004 0.00000 0.00007 0.00007 2.02347 R17 2.02926 -0.00002 0.00000 -0.00006 -0.00006 2.02920 R18 2.02942 -0.00002 0.00000 -0.00010 -0.00010 2.02932 R19 2.02358 -0.00001 0.00000 -0.00008 -0.00008 2.02350 R20 4.44513 -0.00014 0.00000 -0.00281 -0.00281 4.44232 R21 4.43803 -0.00007 0.00000 -0.00015 -0.00015 4.43789 A1 1.77473 -0.00002 0.00000 0.00001 0.00001 1.77474 A2 2.09265 0.00002 0.00000 0.00069 0.00069 2.09334 A3 2.10827 0.00001 0.00000 0.00015 0.00015 2.10842 A4 1.80454 -0.00001 0.00000 -0.00021 -0.00021 1.80433 A5 1.50213 0.00001 0.00000 -0.00161 -0.00161 1.50052 A6 2.00114 -0.00002 0.00000 -0.00014 -0.00014 2.00100 A7 2.12057 -0.00003 0.00000 -0.00010 -0.00010 2.12046 A8 2.07548 0.00001 0.00000 -0.00004 -0.00004 2.07544 A9 1.02424 0.00001 0.00000 -0.00027 -0.00027 1.02397 A10 2.06402 0.00002 0.00000 0.00015 0.00015 2.06418 A11 1.75600 -0.00002 0.00000 -0.00022 -0.00023 1.75578 A12 1.73851 -0.00002 0.00000 0.00046 0.00046 1.73897 A13 2.12045 0.00003 0.00000 -0.00030 -0.00030 2.12015 A14 2.06427 -0.00001 0.00000 0.00022 0.00022 2.06449 A15 2.07537 -0.00002 0.00000 -0.00002 -0.00002 2.07536 A16 1.77355 -0.00004 0.00000 -0.00017 -0.00017 1.77339 A17 2.09353 0.00001 0.00000 0.00030 0.00030 2.09383 A18 2.10939 -0.00001 0.00000 -0.00057 -0.00057 2.10882 A19 1.62241 -0.00005 0.00000 -0.00130 -0.00130 1.62111 A20 1.80706 -0.00002 0.00000 -0.00040 -0.00040 1.80667 A21 1.49575 0.00008 0.00000 0.00125 0.00125 1.49700 A22 2.00117 -0.00001 0.00000 -0.00003 -0.00003 2.00114 A23 1.53036 -0.00002 0.00000 0.00054 0.00055 1.53090 A24 1.92939 0.00010 0.00000 0.00164 0.00164 1.93103 A25 1.90377 0.00002 0.00000 0.00053 0.00053 1.90430 A26 1.60274 0.00001 0.00000 0.00058 0.00058 1.60332 A27 1.59033 -0.00005 0.00000 -0.00163 -0.00163 1.58869 A28 1.71831 0.00001 0.00000 -0.00074 -0.00074 1.71757 A29 2.09448 -0.00002 0.00000 -0.00045 -0.00045 2.09404 A30 2.08914 0.00002 0.00000 0.00061 0.00061 2.08975 A31 2.05490 0.00003 0.00000 0.00093 0.00093 2.05583 A32 2.00970 0.00000 0.00000 0.00004 0.00004 2.00975 A33 1.90633 -0.00001 0.00000 -0.00074 -0.00074 1.90560 A34 1.59328 -0.00004 0.00000 -0.00068 -0.00067 1.59260 A35 1.60082 0.00002 0.00000 -0.00156 -0.00156 1.59925 A36 2.08829 0.00002 0.00000 0.00093 0.00093 2.08922 A37 2.09478 -0.00002 0.00000 -0.00036 -0.00036 2.09442 A38 2.00854 0.00002 0.00000 0.00081 0.00081 2.00934 A39 1.46239 -0.00001 0.00000 0.00195 0.00195 1.46434 A40 1.18137 -0.00009 0.00000 -0.00126 -0.00126 1.18011 A41 1.46576 -0.00010 0.00000 -0.00243 -0.00243 1.46333 A42 1.09405 -0.00003 0.00000 -0.00066 -0.00066 1.09340 A43 1.37374 0.00002 0.00000 0.00095 0.00095 1.37469 A44 1.31244 0.00000 0.00000 0.00106 0.00106 1.31350 D1 -1.02615 0.00000 0.00000 0.00058 0.00058 -1.02556 D2 1.88207 -0.00003 0.00000 0.00063 0.00063 1.88269 D3 -2.99948 0.00001 0.00000 0.00051 0.00051 -2.99897 D4 -0.09127 -0.00002 0.00000 0.00055 0.00055 -0.09072 D5 -1.54898 0.00001 0.00000 0.00009 0.00009 -1.54889 D6 0.58635 0.00000 0.00000 -0.00129 -0.00129 0.58506 D7 -2.78862 -0.00003 0.00000 -0.00124 -0.00124 -2.78987 D8 2.03685 -0.00001 0.00000 -0.00171 -0.00171 2.03514 D9 0.87720 0.00003 0.00000 -0.00201 -0.00201 0.87519 D10 3.00884 0.00002 0.00000 -0.00147 -0.00147 3.00736 D11 -1.26473 0.00004 0.00000 -0.00076 -0.00076 -1.26549 D12 3.05756 0.00004 0.00000 -0.00133 -0.00133 3.05623 D13 -1.09400 0.00004 0.00000 -0.00079 -0.00079 -1.09478 D14 0.91562 0.00005 0.00000 -0.00007 -0.00007 0.91555 D15 -1.22856 0.00002 0.00000 -0.00185 -0.00185 -1.23041 D16 0.90307 0.00002 0.00000 -0.00131 -0.00131 0.90176 D17 2.91268 0.00004 0.00000 -0.00059 -0.00059 2.91210 D18 -2.13622 0.00000 0.00000 0.00119 0.00119 -2.13503 D19 1.42777 -0.00002 0.00000 -0.00071 -0.00071 1.42705 D20 0.00258 -0.00003 0.00000 -0.00019 -0.00019 0.00239 D21 2.91241 -0.00004 0.00000 -0.00065 -0.00065 2.91176 D22 -2.90711 0.00000 0.00000 -0.00021 -0.00021 -2.90731 D23 0.00272 -0.00001 0.00000 -0.00067 -0.00067 0.00205 D24 -1.03840 -0.00003 0.00000 0.00025 0.00025 -1.03815 D25 1.87143 -0.00004 0.00000 -0.00021 -0.00021 1.87122 D26 -1.03505 0.00005 0.00000 -0.00127 -0.00127 -1.03632 D27 1.06890 0.00002 0.00000 -0.00122 -0.00122 1.06768 D28 -3.09631 0.00003 0.00000 -0.00098 -0.00098 -3.09729 D29 1.02365 0.00004 0.00000 0.00121 0.00121 1.02486 D30 2.99970 0.00000 0.00000 0.00074 0.00074 3.00044 D31 -0.58082 -0.00003 0.00000 -0.00005 -0.00005 -0.58087 D32 1.44586 0.00005 0.00000 0.00085 0.00085 1.44670 D33 -1.88475 0.00004 0.00000 0.00165 0.00165 -1.88310 D34 0.09131 0.00000 0.00000 0.00118 0.00117 0.09248 D35 2.79397 -0.00003 0.00000 0.00039 0.00039 2.79436 D36 -1.46253 0.00005 0.00000 0.00128 0.00128 -1.46125 D37 -0.88500 -0.00001 0.00000 -0.00270 -0.00270 -0.88770 D38 1.25678 -0.00002 0.00000 -0.00280 -0.00280 1.25398 D39 -3.01568 -0.00002 0.00000 -0.00280 -0.00281 -3.01849 D40 -3.06687 0.00000 0.00000 -0.00279 -0.00279 -3.06967 D41 -0.92509 -0.00001 0.00000 -0.00289 -0.00289 -0.92798 D42 1.08563 -0.00001 0.00000 -0.00290 -0.00290 1.08273 D43 1.22060 -0.00001 0.00000 -0.00304 -0.00304 1.21756 D44 -2.92080 -0.00002 0.00000 -0.00314 -0.00314 -2.92394 D45 -0.91008 -0.00002 0.00000 -0.00315 -0.00315 -0.91323 D46 1.76228 0.00000 0.00000 0.00053 0.00053 1.76281 D47 2.13371 0.00001 0.00000 0.00160 0.00159 2.13530 D48 -1.79648 -0.00002 0.00000 -0.00013 -0.00013 -1.79661 D49 -1.42505 -0.00001 0.00000 0.00094 0.00094 -1.42411 D50 -0.10080 0.00000 0.00000 0.00134 0.00134 -0.09947 D51 0.27063 0.00001 0.00000 0.00240 0.00240 0.27303 D52 -1.93932 0.00000 0.00000 -0.00244 -0.00244 -1.94176 D53 2.25151 -0.00002 0.00000 -0.00278 -0.00278 2.24873 D54 0.23539 -0.00001 0.00000 -0.00319 -0.00319 0.23220 D55 0.00469 0.00000 0.00000 0.00242 0.00242 0.00711 D56 -1.79397 0.00004 0.00000 0.00330 0.00330 -1.79067 D57 1.81603 0.00001 0.00000 -0.00022 -0.00022 1.81581 D58 -1.35458 0.00005 0.00000 0.00273 0.00273 -1.35184 D59 2.25542 0.00001 0.00000 -0.00079 -0.00079 2.25463 D60 -1.80718 -0.00003 0.00000 0.00155 0.00155 -1.80562 D61 2.67735 0.00002 0.00000 0.00243 0.00243 2.67978 D62 0.00416 -0.00002 0.00000 -0.00109 -0.00109 0.00307 D63 1.79838 -0.00004 0.00000 0.00103 0.00103 1.79941 D64 -0.00029 0.00000 0.00000 0.00191 0.00191 0.00163 D65 -2.67347 -0.00003 0.00000 -0.00161 -0.00161 -2.67509 D66 -2.02761 -0.00002 0.00000 -0.00286 -0.00286 -2.03047 D67 0.24990 -0.00002 0.00000 -0.00345 -0.00345 0.24645 D68 1.97804 0.00003 0.00000 0.00088 0.00088 1.97892 D69 -0.11107 0.00001 0.00000 0.00150 0.00151 -0.10956 D70 -1.60739 0.00005 0.00000 0.00153 0.00153 -1.60586 D71 1.60114 -0.00005 0.00000 -0.00074 -0.00075 1.60040 D72 -1.98670 -0.00002 0.00000 0.00231 0.00231 -1.98439 D73 -1.50633 0.00003 0.00000 0.00194 0.00194 -1.50439 D74 2.08330 -0.00001 0.00000 -0.00148 -0.00148 2.08182 D75 0.85422 0.00002 0.00000 -0.00030 -0.00030 0.85393 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004448 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.141803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164370 1.515134 -0.839232 2 6 0 -0.184297 0.751560 0.243817 3 6 0 -0.212446 -0.640902 0.174687 4 6 0 0.109988 -1.306482 -0.978430 5 6 0 2.174374 -0.603007 -1.335498 6 6 0 2.198748 0.771563 -1.274655 7 1 0 0.305733 2.574026 -0.725544 8 1 0 -0.081321 1.201555 -1.833197 9 1 0 -0.229126 1.213973 1.212661 10 1 0 -0.279749 -1.195023 1.092776 11 1 0 0.207050 -2.376358 -0.971259 12 1 0 -0.114918 -0.884795 -1.936522 13 1 0 2.550431 -1.181579 -0.516723 14 1 0 2.197275 -1.094347 -2.290025 15 1 0 2.239004 1.343751 -2.182497 16 1 0 2.596273 1.262265 -0.409913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370259 0.000000 3 C 2.412160 1.394461 0.000000 4 C 2.825571 2.411644 1.369905 0.000000 5 C 2.961911 3.145221 2.824713 2.209992 0.000000 6 C 2.209340 2.825785 3.147937 2.961240 1.376132 7 H 1.074318 2.121597 3.378563 3.893663 3.735961 8 H 1.070823 2.127694 2.728266 2.656590 2.931263 9 H 2.110877 1.074475 2.125613 3.356870 3.946055 10 H 3.357804 2.125800 1.074461 2.110501 3.502816 11 H 3.893965 3.378377 2.121551 1.074294 2.673538 12 H 2.653622 2.726966 2.127486 1.070673 2.383588 13 H 3.615185 3.434266 2.898943 2.486873 1.070774 14 H 3.612048 3.936954 3.476661 2.474278 1.073806 15 H 2.477466 3.479954 3.937610 3.606415 2.124018 16 H 2.482419 2.901680 3.442775 3.619846 2.124605 6 7 8 9 10 6 C 0.000000 7 H 2.670937 0.000000 8 H 2.386541 1.805653 0.000000 9 H 3.503861 2.427438 3.049467 0.000000 10 H 3.951599 4.225495 3.787383 2.412509 0.000000 11 H 3.737421 4.957460 3.691552 4.224954 2.427502 12 H 2.921411 3.688748 2.089177 3.786189 3.049599 13 H 2.124360 4.380279 3.786627 4.056523 3.255855 14 H 2.124287 4.413897 3.266780 4.846089 4.193939 15 H 1.073871 2.715479 2.350774 4.199478 4.849424 16 H 1.070791 2.658367 3.032974 3.258521 4.070361 11 12 13 14 15 11 H 0.000000 12 H 1.805590 0.000000 13 H 2.669369 3.034468 0.000000 14 H 2.709925 2.348428 1.810228 0.000000 15 H 4.408531 3.250827 3.041231 2.440824 0.000000 16 H 4.388971 3.780339 2.446607 3.040993 1.810065 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 0.424884 1.414185 0.492248 2 6 0 1.292551 0.699442 -0.291274 3 6 0 1.296340 -0.695012 -0.289013 4 6 0 0.430746 -1.411379 0.494701 5 6 0 -1.527819 -0.691440 -0.233156 6 6 0 -1.532471 0.684672 -0.227304 7 1 0 0.351051 2.479665 0.376225 8 1 0 0.123748 1.047557 1.452228 9 1 0 1.827519 1.208508 -1.071759 10 1 0 1.835570 -1.203981 -1.066604 11 1 0 0.363357 -2.477775 0.383502 12 1 0 0.122218 -1.041619 1.450959 13 1 0 -1.418986 -1.222205 -1.156736 14 1 0 -2.036293 -1.229055 0.544972 15 1 0 -2.043461 1.211732 0.556466 16 1 0 -1.430107 1.224354 -1.146465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456163 3.6221203 2.3530062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5229100383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000015 0.000568 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603205635 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 0.000008564 -0.000093407 0.000017397 2 6 -0.000029439 0.000017667 -0.000069560 3 6 0.000019474 0.000198436 0.000116784 4 6 0.000178522 -0.000013434 -0.000233453 5 6 -0.000007711 0.000067541 -0.000018832 6 6 0.000033183 -0.000050300 0.000077565 7 1 -0.000031567 -0.000014846 -0.000021229 8 1 0.000099016 -0.000050911 -0.000026117 9 1 0.000050897 -0.000007507 0.000007289 10 1 0.000053342 0.000029313 0.000024417 11 1 0.000029978 0.000004379 0.000001327 12 1 -0.000119649 -0.000015957 -0.000056191 13 1 -0.000043632 -0.000007249 0.000047877 14 1 -0.000085235 0.000002092 0.000029872 15 1 -0.000167034 0.000013194 0.000054372 16 1 0.000011291 -0.000079009 0.000048482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233453 RMS 0.000073915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150622 RMS 0.000033076 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02491 0.00304 0.00935 0.01843 0.02119 Eigenvalues --- 0.02417 0.02920 0.03120 0.03231 0.03788 Eigenvalues --- 0.04012 0.04433 0.04967 0.05154 0.05460 Eigenvalues --- 0.05560 0.05907 0.06290 0.07391 0.07693 Eigenvalues --- 0.07950 0.08109 0.09332 0.10032 0.11616 Eigenvalues --- 0.12298 0.15522 0.16401 0.30343 0.31335 Eigenvalues --- 0.32576 0.33076 0.33786 0.34364 0.34549 Eigenvalues --- 0.34851 0.34854 0.35636 0.37386 0.37937 Eigenvalues --- 0.39498 0.479941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D35 D31 D65 1 0.35491 0.33739 0.20979 0.20789 -0.19460 D61 D59 D6 A40 D57 1 0.18641 -0.16728 -0.15877 0.15121 -0.15064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03233 -0.06149 -0.00006 -0.02491 2 R2 -0.04197 0.33739 -0.00003 0.00304 3 R3 -0.00439 -0.00013 -0.00003 0.00935 4 R4 -0.00634 -0.00187 -0.00001 0.01843 5 R5 -0.04275 0.08099 0.00002 0.02119 6 R6 -0.00693 0.00096 0.00000 0.02417 7 R7 0.46016 -0.09196 -0.00001 0.02920 8 R8 0.02849 -0.08617 0.00001 0.03120 9 R9 -0.00694 -0.00076 -0.00008 0.03231 10 R10 -0.02136 0.35491 0.00001 0.03788 11 R11 -0.00419 -0.00251 0.00000 0.04012 12 R12 -0.01281 -0.00595 -0.00005 0.04433 13 R13 0.21843 0.11150 0.00003 0.04967 14 R14 0.04465 -0.06570 -0.00003 0.05154 15 R15 0.13292 0.05619 0.00002 0.05460 16 R16 -0.01155 -0.00448 0.00005 0.05560 17 R17 0.00072 -0.00051 0.00000 0.05907 18 R18 -0.00669 0.00132 -0.00004 0.06290 19 R19 0.00376 -0.00167 -0.00004 0.07391 20 R20 0.19523 0.14742 0.00001 0.07693 21 R21 0.16178 0.02880 0.00000 0.07950 22 A1 0.13229 -0.05471 0.00004 0.08109 23 A2 -0.00926 0.02855 -0.00010 0.09332 24 A3 -0.03458 0.00595 -0.00009 0.10032 25 A4 -0.06181 -0.01838 -0.00013 0.11616 26 A5 0.05201 -0.04909 -0.00003 0.12298 27 A6 -0.01147 0.01704 0.00003 0.15522 28 A7 -0.02203 0.01175 -0.00011 0.16401 29 A8 -0.00073 -0.00214 0.00000 0.30343 30 A9 -0.11878 0.08211 0.00003 0.31335 31 A10 0.01254 -0.00547 0.00001 0.32576 32 A11 0.00735 -0.00485 -0.00002 0.33076 33 A12 0.06149 -0.05649 0.00001 0.33786 34 A13 -0.01524 -0.00167 0.00000 0.34364 35 A14 0.01061 -0.00307 -0.00001 0.34549 36 A15 -0.00534 0.00443 0.00000 0.34851 37 A16 0.10031 -0.02102 0.00000 0.34854 38 A17 -0.01145 0.02658 0.00003 0.35636 39 A18 -0.04100 0.01404 0.00012 0.37386 40 A19 0.11129 -0.02955 -0.00008 0.37937 41 A20 -0.05045 0.01553 -0.00002 0.39498 42 A21 0.08386 -0.13836 -0.00024 0.47994 43 A22 -0.00581 0.01749 0.000001000.00000 44 A23 -0.03544 0.04208 0.000001000.00000 45 A24 0.05690 -0.14314 0.000001000.00000 46 A25 -0.00001 -0.03140 0.000001000.00000 47 A26 0.13522 -0.11507 0.000001000.00000 48 A27 0.00942 -0.03427 0.000001000.00000 49 A28 -0.00192 -0.02878 0.000001000.00000 50 A29 -0.03153 0.02226 0.000001000.00000 51 A30 -0.01305 0.04069 0.000001000.00000 52 A31 0.11968 -0.12151 0.000001000.00000 53 A32 -0.01907 0.01700 0.000001000.00000 54 A33 -0.02994 -0.00268 0.000001000.00000 55 A34 0.09396 -0.07046 0.000001000.00000 56 A35 0.07391 -0.09390 0.000001000.00000 57 A36 -0.01812 0.05173 0.000001000.00000 58 A37 -0.01204 0.00491 0.000001000.00000 59 A38 -0.03063 0.01665 0.000001000.00000 60 A39 -0.02359 0.02342 0.000001000.00000 61 A40 -0.06901 0.15121 0.000001000.00000 62 A41 -0.07524 0.12224 0.000001000.00000 63 A42 -0.10824 0.12565 0.000001000.00000 64 A43 -0.05929 0.03908 0.000001000.00000 65 A44 -0.09080 0.11678 0.000001000.00000 66 D1 0.06490 -0.06877 0.000001000.00000 67 D2 0.01584 -0.04893 0.000001000.00000 68 D3 0.05180 -0.02022 0.000001000.00000 69 D4 0.00274 -0.00038 0.000001000.00000 70 D5 -0.00513 0.02185 0.000001000.00000 71 D6 0.19868 -0.15877 0.000001000.00000 72 D7 0.14962 -0.13892 0.000001000.00000 73 D8 0.14174 -0.11670 0.000001000.00000 74 D9 -0.08246 0.05211 0.000001000.00000 75 D10 -0.06957 0.07775 0.000001000.00000 76 D11 -0.09355 0.08796 0.000001000.00000 77 D12 -0.06108 0.05230 0.000001000.00000 78 D13 -0.04819 0.07794 0.000001000.00000 79 D14 -0.07217 0.08816 0.000001000.00000 80 D15 -0.06284 0.05801 0.000001000.00000 81 D16 -0.04995 0.08365 0.000001000.00000 82 D17 -0.07393 0.09386 0.000001000.00000 83 D18 -0.15010 0.08001 0.000001000.00000 84 D19 -0.01145 -0.05460 0.000001000.00000 85 D20 0.00087 0.02613 0.000001000.00000 86 D21 -0.04887 0.02521 0.000001000.00000 87 D22 0.05130 0.00600 0.000001000.00000 88 D23 0.00156 0.00509 0.000001000.00000 89 D24 0.13364 -0.06629 0.000001000.00000 90 D25 0.08391 -0.06720 0.000001000.00000 91 D26 -0.00380 -0.00529 0.000001000.00000 92 D27 -0.01729 -0.00021 0.000001000.00000 93 D28 0.01819 -0.02577 0.000001000.00000 94 D29 -0.06890 0.03422 0.000001000.00000 95 D30 -0.06542 0.05105 0.000001000.00000 96 D31 -0.21972 0.20789 0.000001000.00000 97 D32 -0.08811 0.01838 0.000001000.00000 98 D33 -0.02091 0.03612 0.000001000.00000 99 D34 -0.01744 0.05295 0.000001000.00000 100 D35 -0.17174 0.20979 0.000001000.00000 101 D36 -0.04013 0.02028 0.000001000.00000 102 D37 0.00079 -0.00169 0.000001000.00000 103 D38 0.02493 -0.03542 0.000001000.00000 104 D39 0.01100 -0.02395 0.000001000.00000 105 D40 -0.00921 -0.02853 0.000001000.00000 106 D41 0.01492 -0.06225 0.000001000.00000 107 D42 0.00099 -0.05078 0.000001000.00000 108 D43 -0.02116 -0.01508 0.000001000.00000 109 D44 0.00297 -0.04880 0.000001000.00000 110 D45 -0.01095 -0.03733 0.000001000.00000 111 D46 0.16499 -0.10605 0.000001000.00000 112 D47 0.15730 -0.10233 0.000001000.00000 113 D48 0.01763 0.04520 0.000001000.00000 114 D49 0.00993 0.04892 0.000001000.00000 115 D50 0.00217 0.02962 0.000001000.00000 116 D51 -0.00553 0.03333 0.000001000.00000 117 D52 -0.01755 -0.02257 0.000001000.00000 118 D53 -0.00294 -0.05117 0.000001000.00000 119 D54 0.00971 -0.06734 0.000001000.00000 120 D55 0.04869 -0.03318 0.000001000.00000 121 D56 -0.04004 0.03144 0.000001000.00000 122 D57 0.11532 -0.15064 0.000001000.00000 123 D58 -0.05775 0.01480 0.000001000.00000 124 D59 0.09761 -0.16728 0.000001000.00000 125 D60 -0.10564 0.12178 0.000001000.00000 126 D61 -0.19437 0.18641 0.000001000.00000 127 D62 -0.03901 0.00433 0.000001000.00000 128 D63 0.05413 -0.07714 0.000001000.00000 129 D64 -0.03460 -0.01252 0.000001000.00000 130 D65 0.12076 -0.19460 0.000001000.00000 131 D66 -0.01632 0.00215 0.000001000.00000 132 D67 0.01814 -0.07068 0.000001000.00000 133 D68 0.07789 -0.10494 0.000001000.00000 134 D69 -0.00516 0.03414 0.000001000.00000 135 D70 -0.07316 0.09125 0.000001000.00000 136 D71 0.04665 -0.04185 0.000001000.00000 137 D72 -0.09687 0.12812 0.000001000.00000 138 D73 -0.03171 0.03428 0.000001000.00000 139 D74 0.11395 -0.14902 0.000001000.00000 140 D75 -0.08902 0.11655 0.000001000.00000 RFO step: Lambda0=1.549140374D-07 Lambda=-1.42163782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063656 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58941 -0.00010 0.00000 -0.00056 -0.00056 2.58886 R2 4.17505 -0.00003 0.00000 0.00202 0.00202 4.17707 R3 2.03017 -0.00002 0.00000 -0.00007 -0.00007 2.03010 R4 2.02356 0.00001 0.00000 0.00000 0.00000 2.02356 R5 2.63515 -0.00014 0.00000 0.00004 0.00004 2.63518 R6 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03046 R7 5.48338 -0.00006 0.00000 0.00019 0.00020 5.48358 R8 2.58875 0.00015 0.00000 0.00019 0.00019 2.58893 R9 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R10 4.17628 -0.00008 0.00000 -0.00111 -0.00111 4.17517 R11 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R12 2.02328 0.00002 0.00000 0.00008 0.00008 2.02336 R13 4.69951 -0.00004 0.00000 -0.00059 -0.00059 4.69892 R14 2.60051 -0.00012 0.00000 -0.00057 -0.00057 2.59995 R15 4.50433 0.00004 0.00000 0.00099 0.00099 4.50532 R16 2.02347 0.00001 0.00000 0.00000 0.00000 2.02347 R17 2.02920 -0.00001 0.00000 -0.00005 -0.00005 2.02915 R18 2.02932 -0.00003 0.00000 -0.00013 -0.00013 2.02919 R19 2.02350 0.00001 0.00000 -0.00007 -0.00007 2.02343 R20 4.44232 -0.00008 0.00000 -0.00282 -0.00282 4.43950 R21 4.43789 -0.00004 0.00000 0.00016 0.00016 4.43805 A1 1.77474 0.00001 0.00000 -0.00017 -0.00017 1.77457 A2 2.09334 -0.00003 0.00000 0.00017 0.00017 2.09351 A3 2.10842 0.00002 0.00000 0.00026 0.00026 2.10868 A4 1.80433 0.00000 0.00000 0.00018 0.00018 1.80451 A5 1.50052 -0.00001 0.00000 -0.00126 -0.00126 1.49926 A6 2.00100 0.00000 0.00000 0.00009 0.00009 2.00108 A7 2.12046 -0.00002 0.00000 -0.00022 -0.00022 2.12025 A8 2.07544 0.00002 0.00000 0.00016 0.00016 2.07560 A9 1.02397 0.00002 0.00000 0.00016 0.00016 1.02413 A10 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06417 A11 1.75578 -0.00002 0.00000 -0.00038 -0.00038 1.75539 A12 1.73897 -0.00002 0.00000 -0.00003 -0.00003 1.73894 A13 2.12015 0.00000 0.00000 -0.00015 -0.00015 2.12000 A14 2.06449 -0.00003 0.00000 -0.00017 -0.00017 2.06432 A15 2.07536 0.00003 0.00000 0.00021 0.00021 2.07557 A16 1.77339 -0.00004 0.00000 -0.00034 -0.00034 1.77305 A17 2.09383 0.00002 0.00000 0.00011 0.00011 2.09394 A18 2.10882 -0.00001 0.00000 -0.00017 -0.00017 2.10865 A19 1.62111 -0.00004 0.00000 -0.00098 -0.00098 1.62013 A20 1.80667 -0.00002 0.00000 -0.00045 -0.00045 1.80621 A21 1.49700 0.00006 0.00000 0.00104 0.00104 1.49804 A22 2.00114 -0.00001 0.00000 -0.00003 -0.00003 2.00111 A23 1.53090 -0.00002 0.00000 0.00002 0.00002 1.53092 A24 1.93103 0.00006 0.00000 0.00125 0.00125 1.93228 A25 1.90430 0.00000 0.00000 0.00022 0.00022 1.90452 A26 1.60332 0.00001 0.00000 0.00023 0.00023 1.60355 A27 1.58869 -0.00003 0.00000 -0.00103 -0.00103 1.58766 A28 1.71757 0.00001 0.00000 -0.00035 -0.00035 1.71722 A29 2.09404 -0.00002 0.00000 -0.00031 -0.00031 2.09372 A30 2.08975 0.00002 0.00000 0.00044 0.00044 2.09020 A31 2.05583 0.00002 0.00000 0.00035 0.00035 2.05618 A32 2.00975 0.00001 0.00000 0.00012 0.00012 2.00986 A33 1.90560 0.00000 0.00000 -0.00041 -0.00041 1.90519 A34 1.59260 -0.00002 0.00000 -0.00097 -0.00097 1.59163 A35 1.59925 0.00002 0.00000 -0.00065 -0.00065 1.59860 A36 2.08922 -0.00001 0.00000 0.00040 0.00040 2.08962 A37 2.09442 0.00001 0.00000 0.00004 0.00004 2.09446 A38 2.00934 0.00001 0.00000 0.00048 0.00048 2.00983 A39 1.46434 0.00000 0.00000 0.00134 0.00134 1.46568 A40 1.18011 -0.00006 0.00000 -0.00099 -0.00099 1.17912 A41 1.46333 -0.00006 0.00000 -0.00160 -0.00160 1.46173 A42 1.09340 -0.00002 0.00000 -0.00028 -0.00028 1.09311 A43 1.37469 0.00002 0.00000 0.00103 0.00103 1.37573 A44 1.31350 -0.00001 0.00000 0.00045 0.00045 1.31396 D1 -1.02556 -0.00001 0.00000 0.00023 0.00023 -1.02533 D2 1.88269 -0.00003 0.00000 -0.00008 -0.00008 1.88261 D3 -2.99897 -0.00001 0.00000 0.00005 0.00005 -2.99892 D4 -0.09072 -0.00003 0.00000 -0.00027 -0.00027 -0.09098 D5 -1.54889 -0.00001 0.00000 -0.00021 -0.00021 -1.54911 D6 0.58506 -0.00001 0.00000 -0.00130 -0.00130 0.58376 D7 -2.78987 -0.00003 0.00000 -0.00162 -0.00162 -2.79149 D8 2.03514 -0.00001 0.00000 -0.00157 -0.00157 2.03357 D9 0.87519 0.00006 0.00000 -0.00060 -0.00060 0.87459 D10 3.00736 0.00003 0.00000 -0.00068 -0.00067 3.00669 D11 -1.26549 0.00004 0.00000 -0.00026 -0.00026 -1.26575 D12 3.05623 0.00003 0.00000 -0.00041 -0.00041 3.05581 D13 -1.09478 0.00001 0.00000 -0.00049 -0.00049 -1.09527 D14 0.91555 0.00002 0.00000 -0.00007 -0.00007 0.91548 D15 -1.23041 0.00003 0.00000 -0.00061 -0.00061 -1.23102 D16 0.90176 0.00001 0.00000 -0.00068 -0.00068 0.90108 D17 2.91210 0.00002 0.00000 -0.00026 -0.00026 2.91183 D18 -2.13503 -0.00001 0.00000 0.00097 0.00097 -2.13406 D19 1.42705 -0.00001 0.00000 -0.00033 -0.00033 1.42672 D20 0.00239 -0.00002 0.00000 -0.00033 -0.00033 0.00207 D21 2.91176 -0.00002 0.00000 -0.00083 -0.00083 2.91092 D22 -2.90731 0.00000 0.00000 -0.00004 -0.00004 -2.90735 D23 0.00205 0.00000 0.00000 -0.00054 -0.00054 0.00151 D24 -1.03815 -0.00004 0.00000 -0.00032 -0.00032 -1.03846 D25 1.87122 -0.00003 0.00000 -0.00082 -0.00082 1.87039 D26 -1.03632 0.00004 0.00000 -0.00062 -0.00062 -1.03693 D27 1.06768 0.00002 0.00000 -0.00067 -0.00067 1.06701 D28 -3.09729 0.00001 0.00000 -0.00081 -0.00081 -3.09809 D29 1.02486 0.00003 0.00000 0.00111 0.00111 1.02597 D30 3.00044 -0.00001 0.00000 0.00036 0.00036 3.00080 D31 -0.58087 -0.00001 0.00000 0.00012 0.00012 -0.58075 D32 1.44670 0.00004 0.00000 0.00090 0.00090 1.44761 D33 -1.88310 0.00003 0.00000 0.00167 0.00167 -1.88142 D34 0.09248 -0.00001 0.00000 0.00092 0.00092 0.09340 D35 2.79436 -0.00001 0.00000 0.00068 0.00068 2.79504 D36 -1.46125 0.00004 0.00000 0.00146 0.00146 -1.45979 D37 -0.88770 0.00001 0.00000 -0.00145 -0.00145 -0.88915 D38 1.25398 0.00000 0.00000 -0.00163 -0.00163 1.25235 D39 -3.01849 0.00001 0.00000 -0.00156 -0.00156 -3.02004 D40 -3.06967 0.00002 0.00000 -0.00124 -0.00124 -3.07090 D41 -0.92798 0.00000 0.00000 -0.00142 -0.00142 -0.92940 D42 1.08273 0.00001 0.00000 -0.00134 -0.00134 1.08139 D43 1.21756 0.00001 0.00000 -0.00143 -0.00143 1.21613 D44 -2.92394 -0.00001 0.00000 -0.00162 -0.00162 -2.92555 D45 -0.91323 0.00001 0.00000 -0.00154 -0.00154 -0.91476 D46 1.76281 -0.00001 0.00000 0.00022 0.00022 1.76303 D47 2.13530 -0.00001 0.00000 0.00074 0.00074 2.13604 D48 -1.79661 0.00000 0.00000 0.00002 0.00002 -1.79658 D49 -1.42411 0.00000 0.00000 0.00054 0.00054 -1.42357 D50 -0.09947 0.00000 0.00000 0.00067 0.00067 -0.09879 D51 0.27303 0.00000 0.00000 0.00119 0.00119 0.27422 D52 -1.94176 0.00001 0.00000 -0.00133 -0.00133 -1.94308 D53 2.24873 -0.00001 0.00000 -0.00145 -0.00145 2.24728 D54 0.23220 0.00000 0.00000 -0.00160 -0.00160 0.23060 D55 0.00711 0.00000 0.00000 0.00117 0.00117 0.00828 D56 -1.79067 0.00004 0.00000 0.00246 0.00246 -1.78821 D57 1.81581 0.00003 0.00000 0.00009 0.00009 1.81590 D58 -1.35184 0.00004 0.00000 0.00214 0.00214 -1.34971 D59 2.25463 0.00003 0.00000 -0.00023 -0.00023 2.25440 D60 -1.80562 -0.00001 0.00000 0.00088 0.00088 -1.80474 D61 2.67978 0.00003 0.00000 0.00217 0.00217 2.68195 D62 0.00307 0.00002 0.00000 -0.00019 -0.00019 0.00288 D63 1.79941 -0.00003 0.00000 0.00025 0.00025 1.79966 D64 0.00163 0.00000 0.00000 0.00154 0.00154 0.00316 D65 -2.67509 0.00000 0.00000 -0.00083 -0.00083 -2.67591 D66 -2.03047 0.00001 0.00000 -0.00133 -0.00133 -2.03180 D67 0.24645 0.00000 0.00000 -0.00179 -0.00179 0.24466 D68 1.97892 0.00001 0.00000 0.00032 0.00032 1.97925 D69 -0.10956 0.00000 0.00000 0.00079 0.00079 -0.10877 D70 -1.60586 0.00003 0.00000 0.00102 0.00102 -1.60484 D71 1.60040 -0.00003 0.00000 -0.00091 -0.00091 1.59949 D72 -1.98439 -0.00002 0.00000 0.00124 0.00124 -1.98315 D73 -1.50439 -0.00003 0.00000 0.00076 0.00076 -1.50362 D74 2.08182 -0.00003 0.00000 -0.00149 -0.00149 2.08033 D75 0.85393 0.00002 0.00000 0.00019 0.00019 0.85412 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-6.333239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163903 1.515151 -0.838956 2 6 0 -0.184340 0.751631 0.243896 3 6 0 -0.212059 -0.640843 0.174455 4 6 0 0.110118 -1.305916 -0.979145 5 6 0 2.174346 -0.603145 -1.334887 6 6 0 2.199172 0.771156 -1.274915 7 1 0 0.305091 2.574045 -0.725436 8 1 0 -0.080688 1.201175 -1.833065 9 1 0 -0.228907 1.213796 1.212868 10 1 0 -0.278277 -1.195053 1.092569 11 1 0 0.207281 -2.375780 -0.972613 12 1 0 -0.115370 -0.883742 -1.936932 13 1 0 2.549858 -1.181049 -0.515392 14 1 0 2.196949 -1.095499 -2.288870 15 1 0 2.238063 1.343121 -2.182877 16 1 0 2.596248 1.262284 -0.410254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369965 0.000000 3 C 2.411775 1.394480 0.000000 4 C 2.825059 2.411646 1.370005 0.000000 5 C 2.962264 3.145055 2.823910 2.209407 0.000000 6 C 2.210409 2.826357 3.147769 2.960718 1.375832 7 H 1.074280 2.121400 3.378276 3.893132 3.736319 8 H 1.070822 2.127581 2.727714 2.655388 2.930687 9 H 2.110710 1.074471 2.125622 3.356904 3.945625 10 H 3.357308 2.125711 1.074461 2.110721 3.501180 11 H 3.893467 3.378455 2.121702 1.074287 2.672606 12 H 2.652966 2.726758 2.127511 1.070715 2.384113 13 H 3.614826 3.433308 2.897567 2.486561 1.070772 14 H 3.612619 3.936665 3.475342 2.472755 1.073782 15 H 2.477470 3.479529 3.936525 3.604790 2.123934 16 H 2.482747 2.901784 3.442436 3.619410 2.124329 6 7 8 9 10 6 C 0.000000 7 H 2.672056 0.000000 8 H 2.386254 1.805669 0.000000 9 H 3.504363 2.427437 3.049563 0.000000 10 H 3.950786 4.225110 3.786857 2.412356 0.000000 11 H 3.736605 4.956957 3.690245 4.225120 2.427933 12 H 2.921311 3.687926 2.087790 3.785999 3.049808 13 H 2.123902 4.379934 3.785633 4.055083 3.253319 14 H 2.124267 4.414635 3.266511 4.845594 4.191752 15 H 1.073802 2.715822 2.349281 4.199256 4.847973 16 H 1.070754 2.658845 3.032179 3.258585 4.069384 11 12 13 14 15 11 H 0.000000 12 H 1.805601 0.000000 13 H 2.669100 3.035228 0.000000 14 H 2.707477 2.348515 1.810272 0.000000 15 H 4.406704 3.249316 3.041242 2.441268 0.000000 16 H 4.388499 3.780086 2.446034 3.041016 1.810255 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 0.428136 1.413402 0.492213 2 6 0 1.293919 0.697132 -0.291484 3 6 0 1.294624 -0.697345 -0.289196 4 6 0 0.427790 -1.411656 0.495197 5 6 0 -1.528722 -0.688762 -0.233473 6 6 0 -1.531687 0.687053 -0.227107 7 1 0 0.356302 2.479008 0.376447 8 1 0 0.125446 1.046932 1.451764 9 1 0 1.829558 1.204989 -1.072292 10 1 0 1.831901 -1.207361 -1.067453 11 1 0 0.358014 -2.477943 0.384489 12 1 0 0.120721 -1.040852 1.451568 13 1 0 -1.420154 -1.219023 -1.157372 14 1 0 -2.037529 -1.226446 0.544356 15 1 0 -2.040496 1.214785 0.557536 16 1 0 -1.428121 1.226971 -1.145952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461678 3.6222559 2.3535255 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5369903300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000043 0.000917 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603206490 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000061998 0.000047777 -0.000064706 2 6 -0.000007573 0.000019729 -0.000012769 3 6 0.000042452 -0.000009772 -0.000022182 4 6 -0.000032995 0.000020321 -0.000001548 5 6 0.000100621 0.000003251 -0.000039069 6 6 0.000043806 0.000000407 0.000070091 7 1 -0.000021699 0.000012002 -0.000024013 8 1 0.000072910 -0.000028573 0.000002265 9 1 0.000037663 0.000002154 0.000002767 10 1 0.000027456 -0.000004598 0.000000954 11 1 0.000036608 0.000001271 0.000017936 12 1 -0.000071754 -0.000027429 -0.000035400 13 1 -0.000036135 -0.000040238 0.000027761 14 1 -0.000056927 0.000015092 0.000009783 15 1 -0.000103790 0.000033510 0.000029484 16 1 0.000031355 -0.000044905 0.000038646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103790 RMS 0.000039838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042719 RMS 0.000015635 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02605 0.00552 0.00912 0.01821 0.01999 Eigenvalues --- 0.02402 0.02642 0.02922 0.03124 0.03779 Eigenvalues --- 0.04011 0.04331 0.04948 0.05115 0.05459 Eigenvalues --- 0.05482 0.05904 0.06242 0.07317 0.07696 Eigenvalues --- 0.07951 0.08075 0.09037 0.09935 0.11362 Eigenvalues --- 0.12275 0.15523 0.16317 0.30346 0.31329 Eigenvalues --- 0.32578 0.33066 0.33783 0.34364 0.34549 Eigenvalues --- 0.34851 0.34854 0.35615 0.37387 0.37958 Eigenvalues --- 0.39500 0.480891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D35 D31 D61 1 0.35585 0.34341 0.20792 0.20322 0.19723 D65 D6 D59 D74 D7 1 -0.19224 -0.16461 -0.16322 -0.15254 -0.14356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03219 -0.06185 0.00003 -0.02605 2 R2 -0.04142 0.35585 0.00000 0.00552 3 R3 -0.00441 0.00000 -0.00004 0.00912 4 R4 -0.00636 -0.00254 -0.00003 0.01821 5 R5 -0.04275 0.08261 0.00005 0.01999 6 R6 -0.00694 0.00113 -0.00002 0.02402 7 R7 0.46061 -0.07623 -0.00007 0.02642 8 R8 0.02857 -0.08787 -0.00001 0.02922 9 R9 -0.00694 -0.00075 0.00001 0.03124 10 R10 -0.02162 0.34341 0.00001 0.03779 11 R11 -0.00420 -0.00235 0.00000 0.04011 12 R12 -0.01275 -0.00581 -0.00003 0.04331 13 R13 0.21849 0.11370 -0.00002 0.04948 14 R14 0.04453 -0.06673 0.00002 0.05115 15 R15 0.13326 0.06362 0.00004 0.05459 16 R16 -0.01153 -0.00413 0.00003 0.05482 17 R17 0.00071 -0.00050 0.00001 0.05904 18 R18 -0.00674 0.00166 -0.00004 0.06242 19 R19 0.00373 -0.00154 -0.00002 0.07317 20 R20 0.19470 0.13473 0.00001 0.07696 21 R21 0.16196 0.03747 0.00002 0.07951 22 A1 0.13233 -0.05550 0.00004 0.08075 23 A2 -0.00920 0.02862 -0.00004 0.09037 24 A3 -0.03438 0.00774 -0.00003 0.09935 25 A4 -0.06183 -0.01601 -0.00009 0.11362 26 A5 0.05170 -0.05761 -0.00002 0.12275 27 A6 -0.01145 0.01789 0.00000 0.15523 28 A7 -0.02210 0.01275 -0.00001 0.16317 29 A8 -0.00071 -0.00247 0.00002 0.30346 30 A9 -0.11885 0.07961 0.00001 0.31329 31 A10 0.01255 -0.00587 0.00000 0.32578 32 A11 0.00729 -0.00542 -0.00001 0.33066 33 A12 0.06150 -0.05218 -0.00001 0.33783 34 A13 -0.01528 -0.00365 0.00000 0.34364 35 A14 0.01056 -0.00225 0.00000 0.34549 36 A15 -0.00531 0.00500 0.00000 0.34851 37 A16 0.10029 -0.02072 0.00000 0.34854 38 A17 -0.01143 0.02687 0.00001 0.35615 39 A18 -0.04112 0.01189 -0.00002 0.37387 40 A19 0.11113 -0.03593 0.00004 0.37958 41 A20 -0.05061 0.01123 0.00000 0.39500 42 A21 0.08420 -0.12897 0.00004 0.48089 43 A22 -0.00580 0.01718 0.000001000.00000 44 A23 -0.03547 0.04341 0.000001000.00000 45 A24 0.05725 -0.13238 0.000001000.00000 46 A25 0.00002 -0.02967 0.000001000.00000 47 A26 0.13539 -0.10817 0.000001000.00000 48 A27 0.00915 -0.03956 0.000001000.00000 49 A28 -0.00203 -0.03386 0.000001000.00000 50 A29 -0.03161 0.01892 0.000001000.00000 51 A30 -0.01294 0.04096 0.000001000.00000 52 A31 0.11986 -0.11319 0.000001000.00000 53 A32 -0.01898 0.01860 0.000001000.00000 54 A33 -0.03008 -0.00519 0.000001000.00000 55 A34 0.09374 -0.07193 0.000001000.00000 56 A35 0.07380 -0.09905 0.000001000.00000 57 A36 -0.01795 0.05287 0.000001000.00000 58 A37 -0.01197 0.00456 0.000001000.00000 59 A38 -0.03037 0.01977 0.000001000.00000 60 A39 -0.02326 0.03692 0.000001000.00000 61 A40 -0.06930 0.14220 0.000001000.00000 62 A41 -0.07567 0.10759 0.000001000.00000 63 A42 -0.10839 0.11899 0.000001000.00000 64 A43 -0.05907 0.04501 0.000001000.00000 65 A44 -0.09077 0.11671 0.000001000.00000 66 D1 0.06497 -0.06444 0.000001000.00000 67 D2 0.01578 -0.04338 0.000001000.00000 68 D3 0.05181 -0.01830 0.000001000.00000 69 D4 0.00262 0.00276 0.000001000.00000 70 D5 -0.00519 0.02058 0.000001000.00000 71 D6 0.19848 -0.16461 0.000001000.00000 72 D7 0.14930 -0.14356 0.000001000.00000 73 D8 0.14149 -0.12574 0.000001000.00000 74 D9 -0.08271 0.03726 0.000001000.00000 75 D10 -0.06982 0.06296 0.000001000.00000 76 D11 -0.09375 0.07625 0.000001000.00000 77 D12 -0.06123 0.03819 0.000001000.00000 78 D13 -0.04834 0.06388 0.000001000.00000 79 D14 -0.07227 0.07718 0.000001000.00000 80 D15 -0.06298 0.04292 0.000001000.00000 81 D16 -0.05009 0.06862 0.000001000.00000 82 D17 -0.07402 0.08191 0.000001000.00000 83 D18 -0.15003 0.08990 0.000001000.00000 84 D19 -0.01158 -0.05189 0.000001000.00000 85 D20 0.00080 0.02718 0.000001000.00000 86 D21 -0.04912 0.02345 0.000001000.00000 87 D22 0.05135 0.00584 0.000001000.00000 88 D23 0.00143 0.00211 0.000001000.00000 89 D24 0.13365 -0.06179 0.000001000.00000 90 D25 0.08374 -0.06553 0.000001000.00000 91 D26 -0.00401 -0.01727 0.000001000.00000 92 D27 -0.01751 -0.01033 0.000001000.00000 93 D28 0.01793 -0.03508 0.000001000.00000 94 D29 -0.06861 0.04039 0.000001000.00000 95 D30 -0.06534 0.05219 0.000001000.00000 96 D31 -0.21977 0.20322 0.000001000.00000 97 D32 -0.08793 0.02169 0.000001000.00000 98 D33 -0.02042 0.04510 0.000001000.00000 99 D34 -0.01716 0.05689 0.000001000.00000 100 D35 -0.17159 0.20792 0.000001000.00000 101 D36 -0.03975 0.02639 0.000001000.00000 102 D37 0.00026 -0.01831 0.000001000.00000 103 D38 0.02444 -0.05228 0.000001000.00000 104 D39 0.01046 -0.03909 0.000001000.00000 105 D40 -0.00965 -0.04380 0.000001000.00000 106 D41 0.01452 -0.07777 0.000001000.00000 107 D42 0.00054 -0.06458 0.000001000.00000 108 D43 -0.02163 -0.03209 0.000001000.00000 109 D44 0.00255 -0.06606 0.000001000.00000 110 D45 -0.01143 -0.05287 0.000001000.00000 111 D46 0.16511 -0.10020 0.000001000.00000 112 D47 0.15759 -0.09202 0.000001000.00000 113 D48 0.01764 0.04570 0.000001000.00000 114 D49 0.01013 0.05387 0.000001000.00000 115 D50 0.00232 0.03705 0.000001000.00000 116 D51 -0.00520 0.04522 0.000001000.00000 117 D52 -0.01799 -0.03780 0.000001000.00000 118 D53 -0.00338 -0.06682 0.000001000.00000 119 D54 0.00925 -0.08463 0.000001000.00000 120 D55 0.04905 -0.01716 0.000001000.00000 121 D56 -0.03940 0.05047 0.000001000.00000 122 D57 0.11548 -0.14293 0.000001000.00000 123 D58 -0.05724 0.03018 0.000001000.00000 124 D59 0.09764 -0.16322 0.000001000.00000 125 D60 -0.10547 0.12960 0.000001000.00000 126 D61 -0.19391 0.19723 0.000001000.00000 127 D62 -0.03903 0.00383 0.000001000.00000 128 D63 0.05424 -0.06646 0.000001000.00000 129 D64 -0.03421 0.00116 0.000001000.00000 130 D65 0.12067 -0.19224 0.000001000.00000 131 D66 -0.01674 -0.01327 0.000001000.00000 132 D67 0.01757 -0.08917 0.000001000.00000 133 D68 0.07798 -0.09936 0.000001000.00000 134 D69 -0.00492 0.04227 0.000001000.00000 135 D70 -0.07297 0.09379 0.000001000.00000 136 D71 0.04646 -0.04118 0.000001000.00000 137 D72 -0.09671 0.13879 0.000001000.00000 138 D73 -0.03154 0.04110 0.000001000.00000 139 D74 0.11371 -0.15254 0.000001000.00000 140 D75 -0.08902 0.10762 0.000001000.00000 RFO step: Lambda0=2.791198758D-08 Lambda=-7.71237139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041027 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58886 0.00002 0.00000 0.00013 0.00013 2.58899 R2 4.17707 0.00001 0.00000 0.00046 0.00046 4.17753 R3 2.03010 0.00001 0.00000 0.00002 0.00002 2.03011 R4 2.02356 -0.00002 0.00000 -0.00005 -0.00005 2.02350 R5 2.63518 0.00002 0.00000 0.00001 0.00001 2.63520 R6 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R7 5.48358 -0.00002 0.00000 0.00052 0.00052 5.48410 R8 2.58893 -0.00003 0.00000 0.00003 0.00003 2.58896 R9 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R10 4.17517 -0.00001 0.00000 -0.00138 -0.00138 4.17379 R11 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R12 2.02336 0.00001 0.00000 0.00007 0.00007 2.02343 R13 4.69892 -0.00001 0.00000 -0.00069 -0.00069 4.69823 R14 2.59995 0.00002 0.00000 0.00011 0.00011 2.60006 R15 4.50532 0.00004 0.00000 0.00108 0.00108 4.50640 R16 2.02347 0.00002 0.00000 0.00005 0.00005 2.02351 R17 2.02915 -0.00001 0.00000 -0.00001 -0.00001 2.02914 R18 2.02919 0.00001 0.00000 -0.00001 -0.00001 2.02918 R19 2.02343 0.00001 0.00000 0.00002 0.00002 2.02345 R20 4.43950 -0.00004 0.00000 -0.00204 -0.00204 4.43746 R21 4.43805 0.00000 0.00000 0.00010 0.00010 4.43815 A1 1.77457 -0.00003 0.00000 -0.00019 -0.00019 1.77438 A2 2.09351 0.00000 0.00000 0.00015 0.00015 2.09366 A3 2.10868 0.00001 0.00000 0.00008 0.00008 2.10876 A4 1.80451 0.00001 0.00000 0.00024 0.00024 1.80475 A5 1.49926 0.00001 0.00000 -0.00061 -0.00061 1.49864 A6 2.00108 0.00000 0.00000 -0.00001 -0.00001 2.00107 A7 2.12025 0.00000 0.00000 -0.00002 -0.00002 2.12023 A8 2.07560 0.00000 0.00000 -0.00005 -0.00005 2.07555 A9 1.02413 0.00003 0.00000 0.00030 0.00030 1.02442 A10 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 A11 1.75539 -0.00001 0.00000 -0.00051 -0.00051 1.75488 A12 1.73894 -0.00002 0.00000 -0.00001 -0.00001 1.73892 A13 2.12000 0.00001 0.00000 -0.00010 -0.00010 2.11990 A14 2.06432 0.00000 0.00000 0.00006 0.00006 2.06439 A15 2.07557 -0.00001 0.00000 -0.00004 -0.00004 2.07553 A16 1.77305 -0.00002 0.00000 0.00002 0.00002 1.77307 A17 2.09394 0.00001 0.00000 -0.00008 -0.00008 2.09386 A18 2.10865 0.00000 0.00000 -0.00014 -0.00014 2.10851 A19 1.62013 -0.00002 0.00000 0.00007 0.00007 1.62020 A20 1.80621 -0.00001 0.00000 -0.00056 -0.00056 1.80566 A21 1.49804 0.00002 0.00000 0.00122 0.00122 1.49926 A22 2.00111 0.00000 0.00000 -0.00005 -0.00005 2.00106 A23 1.53092 -0.00002 0.00000 -0.00074 -0.00074 1.53018 A24 1.93228 0.00003 0.00000 0.00126 0.00126 1.93354 A25 1.90452 0.00000 0.00000 0.00034 0.00034 1.90486 A26 1.60355 -0.00001 0.00000 0.00030 0.00030 1.60385 A27 1.58766 -0.00002 0.00000 -0.00038 -0.00038 1.58729 A28 1.71722 0.00001 0.00000 0.00042 0.00042 1.71764 A29 2.09372 0.00000 0.00000 -0.00014 -0.00014 2.09358 A30 2.09020 0.00001 0.00000 -0.00001 -0.00001 2.09019 A31 2.05618 -0.00001 0.00000 0.00021 0.00021 2.05639 A32 2.00986 0.00001 0.00000 0.00003 0.00003 2.00989 A33 1.90519 0.00000 0.00000 -0.00033 -0.00033 1.90486 A34 1.59163 -0.00004 0.00000 -0.00079 -0.00079 1.59084 A35 1.59860 0.00003 0.00000 0.00044 0.00044 1.59904 A36 2.08962 0.00001 0.00000 0.00020 0.00020 2.08982 A37 2.09446 -0.00001 0.00000 -0.00010 -0.00010 2.09436 A38 2.00983 0.00000 0.00000 0.00022 0.00022 2.01005 A39 1.46568 -0.00001 0.00000 0.00044 0.00044 1.46611 A40 1.17912 -0.00002 0.00000 -0.00116 -0.00116 1.17795 A41 1.46173 -0.00002 0.00000 -0.00107 -0.00107 1.46066 A42 1.09311 0.00000 0.00000 -0.00037 -0.00037 1.09274 A43 1.37573 0.00002 0.00000 0.00055 0.00055 1.37627 A44 1.31396 -0.00002 0.00000 -0.00018 -0.00018 1.31377 D1 -1.02533 -0.00001 0.00000 0.00030 0.00030 -1.02503 D2 1.88261 -0.00001 0.00000 0.00002 0.00002 1.88263 D3 -2.99892 0.00000 0.00000 0.00007 0.00007 -2.99886 D4 -0.09098 -0.00001 0.00000 -0.00022 -0.00022 -0.09120 D5 -1.54911 0.00000 0.00000 -0.00041 -0.00041 -1.54952 D6 0.58376 -0.00002 0.00000 -0.00052 -0.00052 0.58324 D7 -2.79149 -0.00003 0.00000 -0.00080 -0.00080 -2.79229 D8 2.03357 -0.00002 0.00000 -0.00100 -0.00100 2.03257 D9 0.87459 0.00002 0.00000 0.00038 0.00038 0.87497 D10 3.00669 0.00002 0.00000 0.00019 0.00019 3.00687 D11 -1.26575 0.00002 0.00000 0.00039 0.00039 -1.26536 D12 3.05581 0.00002 0.00000 0.00057 0.00057 3.05639 D13 -1.09527 0.00001 0.00000 0.00037 0.00038 -1.09490 D14 0.91548 0.00001 0.00000 0.00058 0.00058 0.91606 D15 -1.23102 0.00001 0.00000 0.00043 0.00043 -1.23059 D16 0.90108 0.00001 0.00000 0.00023 0.00023 0.90131 D17 2.91183 0.00001 0.00000 0.00044 0.00044 2.91227 D18 -2.13406 0.00003 0.00000 0.00034 0.00034 -2.13372 D19 1.42672 0.00001 0.00000 -0.00025 -0.00025 1.42647 D20 0.00207 -0.00001 0.00000 -0.00052 -0.00052 0.00154 D21 2.91092 -0.00001 0.00000 -0.00090 -0.00090 2.91002 D22 -2.90735 0.00000 0.00000 -0.00024 -0.00024 -2.90759 D23 0.00151 0.00000 0.00000 -0.00062 -0.00062 0.00089 D24 -1.03846 -0.00003 0.00000 -0.00057 -0.00057 -1.03903 D25 1.87039 -0.00003 0.00000 -0.00095 -0.00095 1.86944 D26 -1.03693 0.00001 0.00000 0.00036 0.00036 -1.03657 D27 1.06701 0.00002 0.00000 0.00061 0.00060 1.06762 D28 -3.09809 0.00001 0.00000 0.00045 0.00045 -3.09764 D29 1.02597 0.00002 0.00000 0.00051 0.00051 1.02648 D30 3.00080 -0.00001 0.00000 -0.00021 -0.00021 3.00059 D31 -0.58075 0.00000 0.00000 -0.00092 -0.00092 -0.58167 D32 1.44761 0.00002 0.00000 0.00061 0.00061 1.44822 D33 -1.88142 0.00001 0.00000 0.00088 0.00088 -1.88055 D34 0.09340 -0.00001 0.00000 0.00016 0.00016 0.09356 D35 2.79504 0.00000 0.00000 -0.00055 -0.00055 2.79449 D36 -1.45979 0.00002 0.00000 0.00098 0.00098 -1.45881 D37 -0.88915 0.00001 0.00000 0.00013 0.00013 -0.88902 D38 1.25235 0.00000 0.00000 0.00020 0.00020 1.25255 D39 -3.02004 0.00001 0.00000 0.00022 0.00022 -3.01982 D40 -3.07090 0.00002 0.00000 0.00045 0.00045 -3.07046 D41 -0.92940 0.00001 0.00000 0.00051 0.00051 -0.92889 D42 1.08139 0.00001 0.00000 0.00053 0.00053 1.08192 D43 1.21613 0.00001 0.00000 0.00023 0.00023 1.21636 D44 -2.92555 0.00000 0.00000 0.00029 0.00029 -2.92526 D45 -0.91476 0.00001 0.00000 0.00031 0.00031 -0.91445 D46 1.76303 -0.00001 0.00000 0.00074 0.00074 1.76377 D47 2.13604 -0.00001 0.00000 0.00068 0.00068 2.13672 D48 -1.79658 0.00000 0.00000 0.00006 0.00006 -1.79652 D49 -1.42357 0.00000 0.00000 0.00000 0.00000 -1.42357 D50 -0.09879 0.00000 0.00000 -0.00020 -0.00020 -0.09899 D51 0.27422 -0.00001 0.00000 -0.00025 -0.00025 0.27396 D52 -1.94308 0.00001 0.00000 0.00017 0.00017 -1.94292 D53 2.24728 0.00000 0.00000 0.00027 0.00027 2.24755 D54 0.23060 0.00001 0.00000 0.00045 0.00045 0.23105 D55 0.00828 -0.00002 0.00000 -0.00042 -0.00042 0.00786 D56 -1.78821 0.00001 0.00000 0.00069 0.00069 -1.78752 D57 1.81590 0.00001 0.00000 -0.00014 -0.00014 1.81576 D58 -1.34971 0.00002 0.00000 0.00071 0.00071 -1.34900 D59 2.25440 0.00001 0.00000 -0.00012 -0.00012 2.25427 D60 -1.80474 -0.00001 0.00000 -0.00095 -0.00095 -1.80569 D61 2.68195 0.00003 0.00000 0.00016 0.00016 2.68211 D62 0.00288 0.00002 0.00000 -0.00067 -0.00067 0.00220 D63 1.79966 -0.00004 0.00000 -0.00067 -0.00067 1.79899 D64 0.00316 0.00000 0.00000 0.00044 0.00044 0.00361 D65 -2.67591 -0.00001 0.00000 -0.00039 -0.00039 -2.67630 D66 -2.03180 0.00001 0.00000 0.00006 0.00006 -2.03174 D67 0.24466 0.00000 0.00000 0.00036 0.00036 0.24502 D68 1.97925 0.00000 0.00000 0.00055 0.00055 1.97980 D69 -0.10877 0.00000 0.00000 -0.00014 -0.00014 -0.10891 D70 -1.60484 0.00002 0.00000 0.00028 0.00028 -1.60456 D71 1.59949 -0.00002 0.00000 -0.00102 -0.00102 1.59847 D72 -1.98315 -0.00001 0.00000 -0.00031 -0.00031 -1.98346 D73 -1.50362 -0.00001 0.00000 0.00010 0.00010 -1.50353 D74 2.08033 -0.00002 0.00000 -0.00070 -0.00070 2.07964 D75 0.85412 0.00002 0.00000 0.00066 0.00066 0.85477 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-3.716549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163800 1.515269 -0.839138 2 6 0 -0.184543 0.751718 0.243746 3 6 0 -0.211808 -0.640777 0.174420 4 6 0 0.110357 -1.305716 -0.979277 5 6 0 2.173956 -0.603278 -1.334794 6 6 0 2.199371 0.771060 -1.274554 7 1 0 0.304726 2.574230 -0.725836 8 1 0 -0.079940 1.200959 -1.833319 9 1 0 -0.229267 1.213957 1.212675 10 1 0 -0.277269 -1.195005 1.092580 11 1 0 0.208087 -2.375535 -0.972660 12 1 0 -0.116325 -0.883853 -1.936961 13 1 0 2.549755 -1.181388 -0.515543 14 1 0 2.196068 -1.095443 -2.288880 15 1 0 2.237813 1.343377 -2.182305 16 1 0 2.596608 1.261757 -0.409710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370033 0.000000 3 C 2.411827 1.394486 0.000000 4 C 2.824969 2.411594 1.370019 0.000000 5 C 2.962203 3.144888 2.823297 2.208677 0.000000 6 C 2.210652 2.826420 3.147474 2.960433 1.375892 7 H 1.074289 2.121561 3.378392 3.893069 3.736497 8 H 1.070793 2.127665 2.727709 2.654999 2.929820 9 H 2.110741 1.074472 2.125633 3.356896 3.945558 10 H 3.357329 2.125758 1.074464 2.110712 3.500113 11 H 3.893346 3.378389 2.121671 1.074294 2.671456 12 H 2.653200 2.726762 2.127471 1.070752 2.384684 13 H 3.615170 3.433628 2.897333 2.486196 1.070798 14 H 3.612158 3.936179 3.474541 2.471733 1.073776 15 H 2.476929 3.479021 3.935945 3.604308 2.124105 16 H 2.483391 2.902058 3.442099 3.619084 2.124329 6 7 8 9 10 6 C 0.000000 7 H 2.672488 0.000000 8 H 2.385852 1.805647 0.000000 9 H 3.504390 2.427615 3.049681 0.000000 10 H 3.949997 4.225220 3.786881 2.412432 0.000000 11 H 3.735962 4.956857 3.689851 4.225094 2.427846 12 H 2.922322 3.688149 2.087703 3.785997 3.049727 13 H 2.123893 4.380530 3.785156 4.055537 3.252431 14 H 2.124312 4.414384 3.265151 4.845252 4.190654 15 H 1.073795 2.715350 2.348202 4.198705 4.847050 16 H 1.070765 2.659932 3.032205 3.258832 4.068381 11 12 13 14 15 11 H 0.000000 12 H 1.805612 0.000000 13 H 2.668024 3.035941 0.000000 14 H 2.706130 2.348570 1.810306 0.000000 15 H 4.406057 3.250033 3.041356 2.441505 0.000000 16 H 4.387692 3.781024 2.445886 3.041070 1.810383 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 0.429251 1.413191 0.492286 2 6 0 1.294523 0.696174 -0.291412 3 6 0 1.293836 -0.698310 -0.289360 4 6 0 0.426483 -1.411775 0.495253 5 6 0 -1.528883 -0.687774 -0.233184 6 6 0 -1.531162 0.688105 -0.227445 7 1 0 0.358330 2.478894 0.376776 8 1 0 0.125602 1.046699 1.451492 9 1 0 1.830593 1.203636 -1.072181 10 1 0 1.830033 -1.208792 -1.068060 11 1 0 0.355443 -2.477956 0.384264 12 1 0 0.120857 -1.040999 1.452138 13 1 0 -1.421168 -1.218395 -1.157006 14 1 0 -2.037667 -1.224841 0.545079 15 1 0 -2.039011 1.216633 0.557273 16 1 0 -1.427302 1.227461 -1.146600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460364 3.6228772 2.3538728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5426766127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000015 0.000376 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207050 A.U. after 9 cycles NFock= 9 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 -0.000005486 -0.000003150 -0.000030987 2 6 0.000015240 0.000010496 -0.000030274 3 6 0.000033325 0.000056678 0.000011165 4 6 -0.000020068 -0.000009157 -0.000017498 5 6 0.000073867 0.000009238 -0.000056202 6 6 -0.000048475 -0.000001066 0.000082207 7 1 -0.000027501 0.000001587 -0.000010230 8 1 0.000026663 -0.000021598 -0.000002691 9 1 0.000026980 0.000003468 0.000000854 10 1 0.000010333 0.000005415 0.000003546 11 1 0.000023084 0.000002281 0.000013796 12 1 -0.000028772 -0.000024478 -0.000027936 13 1 -0.000038480 -0.000036399 0.000009874 14 1 -0.000020240 0.000018276 0.000003076 15 1 -0.000051414 0.000019130 0.000030614 16 1 0.000030945 -0.000030721 0.000020685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082207 RMS 0.000029267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029192 RMS 0.000011330 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02578 0.00327 0.00949 0.01319 0.01879 Eigenvalues --- 0.02303 0.02444 0.02930 0.03157 0.03778 Eigenvalues --- 0.04008 0.04247 0.04909 0.05088 0.05362 Eigenvalues --- 0.05473 0.05902 0.06185 0.07251 0.07693 Eigenvalues --- 0.07937 0.08012 0.08836 0.09885 0.11128 Eigenvalues --- 0.12260 0.15526 0.16290 0.30341 0.31325 Eigenvalues --- 0.32577 0.33062 0.33775 0.34364 0.34549 Eigenvalues --- 0.34851 0.34854 0.35599 0.37404 0.37974 Eigenvalues --- 0.39502 0.482351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D35 D31 D65 1 0.36037 0.34716 0.20716 0.19975 -0.19701 D61 D59 D6 D74 D57 1 0.19278 -0.16628 -0.16225 -0.15246 -0.14552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03221 -0.06086 0.00000 -0.02578 2 R2 -0.04129 0.36037 0.00005 0.00327 3 R3 -0.00441 0.00002 -0.00003 0.00949 4 R4 -0.00637 -0.00214 -0.00006 0.01319 5 R5 -0.04274 0.08359 -0.00001 0.01879 6 R6 -0.00694 0.00117 -0.00002 0.02303 7 R7 0.46081 -0.06465 0.00001 0.02444 8 R8 0.02857 -0.08845 -0.00001 0.02930 9 R9 -0.00694 -0.00072 0.00001 0.03157 10 R10 -0.02195 0.34716 0.00000 0.03778 11 R11 -0.00420 -0.00234 0.00000 0.04008 12 R12 -0.01272 -0.00631 -0.00003 0.04247 13 R13 0.21835 0.12292 -0.00003 0.04909 14 R14 0.04455 -0.06766 0.00001 0.05088 15 R15 0.13353 0.06673 0.00003 0.05362 16 R16 -0.01151 -0.00467 0.00000 0.05473 17 R17 0.00070 0.00005 0.00000 0.05902 18 R18 -0.00674 0.00213 -0.00002 0.06185 19 R19 0.00374 -0.00146 -0.00002 0.07251 20 R20 0.19422 0.13863 0.00002 0.07693 21 R21 0.16202 0.03637 0.00002 0.07937 22 A1 0.13228 -0.05091 0.00003 0.08012 23 A2 -0.00917 0.02915 -0.00003 0.08836 24 A3 -0.03427 0.00673 -0.00003 0.09885 25 A4 -0.06179 -0.01965 -0.00005 0.11128 26 A5 0.05156 -0.05945 -0.00001 0.12260 27 A6 -0.01145 0.01848 0.00001 0.15526 28 A7 -0.02210 0.01235 -0.00001 0.16290 29 A8 -0.00074 -0.00223 0.00001 0.30341 30 A9 -0.11880 0.07632 0.00001 0.31325 31 A10 0.01255 -0.00579 0.00002 0.32577 32 A11 0.00721 -0.00538 -0.00001 0.33062 33 A12 0.06149 -0.04939 0.00000 0.33775 34 A13 -0.01531 -0.00527 0.00000 0.34364 35 A14 0.01058 -0.00185 0.00000 0.34549 36 A15 -0.00533 0.00566 0.00000 0.34851 37 A16 0.10032 -0.01751 0.00000 0.34854 38 A17 -0.01142 0.02589 0.00003 0.35599 39 A18 -0.04132 0.01184 0.00001 0.37404 40 A19 0.11116 -0.03234 -0.00001 0.37974 41 A20 -0.05076 0.01096 0.00000 0.39502 42 A21 0.08454 -0.12906 -0.00002 0.48235 43 A22 -0.00579 0.01708 0.000001000.00000 44 A23 -0.03564 0.04369 0.000001000.00000 45 A24 0.05757 -0.13359 0.000001000.00000 46 A25 0.00010 -0.02824 0.000001000.00000 47 A26 0.13551 -0.10479 0.000001000.00000 48 A27 0.00905 -0.04172 0.000001000.00000 49 A28 -0.00191 -0.03277 0.000001000.00000 50 A29 -0.03171 0.01873 0.000001000.00000 51 A30 -0.01295 0.04005 0.000001000.00000 52 A31 0.11991 -0.11027 0.000001000.00000 53 A32 -0.01894 0.01857 0.000001000.00000 54 A33 -0.03015 -0.00793 0.000001000.00000 55 A34 0.09353 -0.06990 0.000001000.00000 56 A35 0.07391 -0.10046 0.000001000.00000 57 A36 -0.01786 0.05309 0.000001000.00000 58 A37 -0.01197 0.00368 0.000001000.00000 59 A38 -0.03028 0.02143 0.000001000.00000 60 A39 -0.02313 0.03916 0.000001000.00000 61 A40 -0.06958 0.14268 0.000001000.00000 62 A41 -0.07593 0.10798 0.000001000.00000 63 A42 -0.10849 0.11672 0.000001000.00000 64 A43 -0.05891 0.04354 0.000001000.00000 65 A44 -0.09083 0.11816 0.000001000.00000 66 D1 0.06503 -0.06245 0.000001000.00000 67 D2 0.01578 -0.04184 0.000001000.00000 68 D3 0.05182 -0.01528 0.000001000.00000 69 D4 0.00256 0.00533 0.000001000.00000 70 D5 -0.00530 0.02167 0.000001000.00000 71 D6 0.19838 -0.16225 0.000001000.00000 72 D7 0.14913 -0.14165 0.000001000.00000 73 D8 0.14126 -0.12531 0.000001000.00000 74 D9 -0.08263 0.03469 0.000001000.00000 75 D10 -0.06980 0.06088 0.000001000.00000 76 D11 -0.09368 0.07593 0.000001000.00000 77 D12 -0.06109 0.03665 0.000001000.00000 78 D13 -0.04826 0.06285 0.000001000.00000 79 D14 -0.07214 0.07789 0.000001000.00000 80 D15 -0.06284 0.04149 0.000001000.00000 81 D16 -0.05000 0.06768 0.000001000.00000 82 D17 -0.07389 0.08272 0.000001000.00000 83 D18 -0.15000 0.08636 0.000001000.00000 84 D19 -0.01166 -0.05606 0.000001000.00000 85 D20 0.00068 0.02632 0.000001000.00000 86 D21 -0.04933 0.01993 0.000001000.00000 87 D22 0.05131 0.00540 0.000001000.00000 88 D23 0.00129 -0.00099 0.000001000.00000 89 D24 0.13353 -0.05884 0.000001000.00000 90 D25 0.08352 -0.06522 0.000001000.00000 91 D26 -0.00397 -0.01689 0.000001000.00000 92 D27 -0.01735 -0.01003 0.000001000.00000 93 D28 0.01801 -0.03374 0.000001000.00000 94 D29 -0.06846 0.03874 0.000001000.00000 95 D30 -0.06539 0.05203 0.000001000.00000 96 D31 -0.21998 0.19975 0.000001000.00000 97 D32 -0.08779 0.01918 0.000001000.00000 98 D33 -0.02018 0.04616 0.000001000.00000 99 D34 -0.01711 0.05944 0.000001000.00000 100 D35 -0.17170 0.20716 0.000001000.00000 101 D36 -0.03952 0.02659 0.000001000.00000 102 D37 0.00024 -0.01919 0.000001000.00000 103 D38 0.02445 -0.05161 0.000001000.00000 104 D39 0.01046 -0.03841 0.000001000.00000 105 D40 -0.00958 -0.04487 0.000001000.00000 106 D41 0.01463 -0.07729 0.000001000.00000 107 D42 0.00065 -0.06410 0.000001000.00000 108 D43 -0.02158 -0.03305 0.000001000.00000 109 D44 0.00263 -0.06547 0.000001000.00000 110 D45 -0.01135 -0.05228 0.000001000.00000 111 D46 0.16527 -0.09650 0.000001000.00000 112 D47 0.15777 -0.08835 0.000001000.00000 113 D48 0.01765 0.04604 0.000001000.00000 114 D49 0.01015 0.05420 0.000001000.00000 115 D50 0.00227 0.03711 0.000001000.00000 116 D51 -0.00523 0.04526 0.000001000.00000 117 D52 -0.01800 -0.03846 0.000001000.00000 118 D53 -0.00331 -0.06645 0.000001000.00000 119 D54 0.00938 -0.08419 0.000001000.00000 120 D55 0.04897 -0.01571 0.000001000.00000 121 D56 -0.03921 0.05114 0.000001000.00000 122 D57 0.11549 -0.14552 0.000001000.00000 123 D58 -0.05709 0.03038 0.000001000.00000 124 D59 0.09761 -0.16628 0.000001000.00000 125 D60 -0.10569 0.12594 0.000001000.00000 126 D61 -0.19387 0.19278 0.000001000.00000 127 D62 -0.03917 -0.00388 0.000001000.00000 128 D63 0.05408 -0.06719 0.000001000.00000 129 D64 -0.03410 -0.00035 0.000001000.00000 130 D65 0.12060 -0.19701 0.000001000.00000 131 D66 -0.01672 -0.01465 0.000001000.00000 132 D67 0.01770 -0.08817 0.000001000.00000 133 D68 0.07811 -0.09555 0.000001000.00000 134 D69 -0.00496 0.04191 0.000001000.00000 135 D70 -0.07291 0.09459 0.000001000.00000 136 D71 0.04624 -0.04262 0.000001000.00000 137 D72 -0.09682 0.13988 0.000001000.00000 138 D73 -0.03149 0.04396 0.000001000.00000 139 D74 0.11359 -0.15246 0.000001000.00000 140 D75 -0.08889 0.10688 0.000001000.00000 RFO step: Lambda0=8.234432754D-11 Lambda=-1.14056224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112925 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 -0.00002 0.00000 -0.00006 -0.00006 2.58893 R2 4.17753 -0.00001 0.00000 0.00054 0.00054 4.17806 R3 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03010 R4 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02350 R5 2.63520 -0.00002 0.00000 0.00003 0.00003 2.63523 R6 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R7 5.48410 -0.00003 0.00000 -0.00071 -0.00071 5.48338 R8 2.58896 0.00002 0.00000 0.00001 0.00002 2.58898 R9 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R10 4.17379 -0.00001 0.00000 -0.00030 -0.00030 4.17350 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.02343 0.00001 0.00000 0.00005 0.00005 2.02348 R13 4.69823 -0.00002 0.00000 -0.00111 -0.00111 4.69712 R14 2.60006 0.00000 0.00000 0.00005 0.00005 2.60011 R15 4.50640 0.00002 0.00000 0.00123 0.00123 4.50763 R16 2.02351 0.00001 0.00000 0.00001 0.00001 2.02352 R17 2.02914 -0.00001 0.00000 0.00003 0.00003 2.02917 R18 2.02918 0.00000 0.00000 -0.00003 -0.00003 2.02915 R19 2.02345 0.00001 0.00000 0.00004 0.00004 2.02349 R20 4.43746 -0.00003 0.00000 -0.00104 -0.00104 4.43642 R21 4.43815 0.00000 0.00000 -0.00005 -0.00004 4.43811 A1 1.77438 -0.00002 0.00000 -0.00046 -0.00046 1.77393 A2 2.09366 -0.00001 0.00000 0.00011 0.00011 2.09377 A3 2.10876 0.00001 0.00000 0.00004 0.00004 2.10881 A4 1.80475 0.00001 0.00000 0.00030 0.00030 1.80505 A5 1.49864 0.00001 0.00000 -0.00038 -0.00038 1.49826 A6 2.00107 0.00000 0.00000 0.00008 0.00008 2.00115 A7 2.12023 0.00000 0.00000 0.00001 0.00001 2.12024 A8 2.07555 0.00000 0.00000 -0.00011 -0.00011 2.07544 A9 1.02442 0.00002 0.00000 0.00114 0.00114 1.02556 A10 2.06418 0.00000 0.00000 0.00003 0.00003 2.06421 A11 1.75488 -0.00001 0.00000 -0.00097 -0.00097 1.75391 A12 1.73892 -0.00002 0.00000 -0.00040 -0.00040 1.73852 A13 2.11990 0.00001 0.00000 -0.00004 -0.00004 2.11986 A14 2.06439 -0.00001 0.00000 -0.00006 -0.00006 2.06433 A15 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 A16 1.77307 -0.00002 0.00000 0.00027 0.00027 1.77334 A17 2.09386 0.00001 0.00000 -0.00010 -0.00010 2.09376 A18 2.10851 -0.00001 0.00000 -0.00002 -0.00002 2.10849 A19 1.62020 -0.00001 0.00000 0.00114 0.00114 1.62134 A20 1.80566 -0.00001 0.00000 -0.00062 -0.00062 1.80503 A21 1.49926 0.00001 0.00000 0.00079 0.00079 1.50005 A22 2.00106 0.00000 0.00000 -0.00005 -0.00005 2.00101 A23 1.53018 -0.00001 0.00000 -0.00153 -0.00153 1.52864 A24 1.93354 0.00002 0.00000 0.00066 0.00066 1.93420 A25 1.90486 -0.00001 0.00000 0.00028 0.00027 1.90514 A26 1.60385 -0.00001 0.00000 -0.00047 -0.00047 1.60338 A27 1.58729 0.00000 0.00000 0.00027 0.00027 1.58756 A28 1.71764 0.00000 0.00000 0.00129 0.00129 1.71893 A29 2.09358 0.00000 0.00000 0.00012 0.00012 2.09371 A30 2.09019 0.00001 0.00000 -0.00010 -0.00010 2.09009 A31 2.05639 -0.00001 0.00000 -0.00083 -0.00083 2.05556 A32 2.00989 0.00000 0.00000 -0.00007 -0.00007 2.00982 A33 1.90486 0.00001 0.00000 -0.00031 -0.00031 1.90455 A34 1.59084 -0.00002 0.00000 -0.00130 -0.00130 1.58954 A35 1.59904 0.00002 0.00000 0.00101 0.00101 1.60005 A36 2.08982 0.00000 0.00000 0.00024 0.00024 2.09006 A37 2.09436 0.00000 0.00000 -0.00006 -0.00006 2.09429 A38 2.01005 0.00000 0.00000 0.00009 0.00009 2.01014 A39 1.46611 -0.00001 0.00000 -0.00049 -0.00049 1.46562 A40 1.17795 -0.00001 0.00000 -0.00069 -0.00069 1.17726 A41 1.46066 -0.00001 0.00000 0.00014 0.00014 1.46079 A42 1.09274 0.00000 0.00000 0.00035 0.00035 1.09309 A43 1.37627 0.00001 0.00000 0.00036 0.00036 1.37663 A44 1.31377 -0.00001 0.00000 0.00010 0.00010 1.31387 D1 -1.02503 -0.00001 0.00000 -0.00004 -0.00004 -1.02507 D2 1.88263 -0.00001 0.00000 -0.00033 -0.00033 1.88230 D3 -2.99886 -0.00001 0.00000 -0.00013 -0.00013 -2.99899 D4 -0.09120 -0.00001 0.00000 -0.00043 -0.00042 -0.09162 D5 -1.54952 0.00000 0.00000 -0.00067 -0.00067 -1.55020 D6 0.58324 -0.00001 0.00000 -0.00076 -0.00076 0.58248 D7 -2.79229 -0.00001 0.00000 -0.00105 -0.00105 -2.79334 D8 2.03257 0.00000 0.00000 -0.00130 -0.00130 2.03127 D9 0.87497 0.00002 0.00000 0.00252 0.00252 0.87749 D10 3.00687 0.00002 0.00000 0.00216 0.00216 3.00904 D11 -1.26536 0.00001 0.00000 0.00224 0.00224 -1.26312 D12 3.05639 0.00001 0.00000 0.00257 0.00257 3.05895 D13 -1.09490 0.00001 0.00000 0.00221 0.00221 -1.09269 D14 0.91606 0.00000 0.00000 0.00228 0.00228 0.91834 D15 -1.23059 0.00002 0.00000 0.00257 0.00257 -1.22802 D16 0.90131 0.00001 0.00000 0.00221 0.00221 0.90352 D17 2.91227 0.00001 0.00000 0.00229 0.00229 2.91455 D18 -2.13372 0.00001 0.00000 -0.00003 -0.00003 -2.13375 D19 1.42647 0.00001 0.00000 -0.00063 -0.00063 1.42583 D20 0.00154 0.00000 0.00000 -0.00079 -0.00079 0.00075 D21 2.91002 0.00000 0.00000 -0.00125 -0.00125 2.90877 D22 -2.90759 0.00000 0.00000 -0.00049 -0.00049 -2.90807 D23 0.00089 0.00001 0.00000 -0.00095 -0.00095 -0.00006 D24 -1.03903 -0.00002 0.00000 -0.00155 -0.00155 -1.04058 D25 1.86944 -0.00002 0.00000 -0.00201 -0.00201 1.86743 D26 -1.03657 0.00001 0.00000 0.00186 0.00186 -1.03471 D27 1.06762 0.00002 0.00000 0.00229 0.00229 1.06991 D28 -3.09764 0.00001 0.00000 0.00189 0.00189 -3.09575 D29 1.02648 0.00001 0.00000 0.00021 0.00021 1.02669 D30 3.00059 0.00000 0.00000 -0.00042 -0.00042 3.00017 D31 -0.58167 0.00001 0.00000 -0.00088 -0.00088 -0.58255 D32 1.44822 0.00002 0.00000 0.00070 0.00070 1.44892 D33 -1.88055 0.00001 0.00000 0.00068 0.00068 -1.87986 D34 0.09356 -0.00001 0.00000 0.00005 0.00005 0.09362 D35 2.79449 0.00000 0.00000 -0.00041 -0.00041 2.79407 D36 -1.45881 0.00001 0.00000 0.00117 0.00117 -1.45764 D37 -0.88902 0.00002 0.00000 0.00234 0.00234 -0.88668 D38 1.25255 0.00001 0.00000 0.00234 0.00234 1.25489 D39 -3.01982 0.00001 0.00000 0.00227 0.00227 -3.01756 D40 -3.07046 0.00001 0.00000 0.00259 0.00259 -3.06787 D41 -0.92889 0.00001 0.00000 0.00260 0.00260 -0.92630 D42 1.08192 0.00001 0.00000 0.00252 0.00252 1.08444 D43 1.21636 0.00001 0.00000 0.00248 0.00248 1.21884 D44 -2.92526 0.00001 0.00000 0.00249 0.00249 -2.92278 D45 -0.91445 0.00001 0.00000 0.00241 0.00241 -0.91203 D46 1.76377 -0.00001 0.00000 0.00078 0.00078 1.76455 D47 2.13672 -0.00001 0.00000 0.00006 0.00006 2.13678 D48 -1.79652 0.00000 0.00000 0.00033 0.00033 -1.79619 D49 -1.42357 0.00000 0.00000 -0.00040 -0.00040 -1.42397 D50 -0.09899 0.00000 0.00000 -0.00117 -0.00117 -0.10016 D51 0.27396 -0.00001 0.00000 -0.00190 -0.00190 0.27206 D52 -1.94292 0.00001 0.00000 0.00198 0.00198 -1.94094 D53 2.24755 0.00000 0.00000 0.00215 0.00215 2.24970 D54 0.23105 0.00001 0.00000 0.00273 0.00273 0.23378 D55 0.00786 -0.00002 0.00000 -0.00283 -0.00283 0.00504 D56 -1.78752 0.00000 0.00000 -0.00112 -0.00112 -1.78863 D57 1.81576 0.00001 0.00000 -0.00180 -0.00180 1.81396 D58 -1.34900 0.00001 0.00000 -0.00069 -0.00069 -1.34969 D59 2.25427 0.00001 0.00000 -0.00137 -0.00137 2.25290 D60 -1.80569 0.00000 0.00000 -0.00248 -0.00248 -1.80817 D61 2.68211 0.00002 0.00000 -0.00077 -0.00077 2.68134 D62 0.00220 0.00002 0.00000 -0.00146 -0.00146 0.00074 D63 1.79899 -0.00002 0.00000 -0.00235 -0.00235 1.79663 D64 0.00361 0.00000 0.00000 -0.00064 -0.00064 0.00296 D65 -2.67630 0.00000 0.00000 -0.00133 -0.00133 -2.67764 D66 -2.03174 0.00001 0.00000 0.00204 0.00204 -2.02970 D67 0.24502 0.00001 0.00000 0.00272 0.00272 0.24774 D68 1.97980 -0.00001 0.00000 0.00006 0.00006 1.97986 D69 -0.10891 0.00000 0.00000 -0.00117 -0.00117 -0.11008 D70 -1.60456 0.00001 0.00000 -0.00008 -0.00008 -1.60464 D71 1.59847 -0.00001 0.00000 -0.00185 -0.00185 1.59662 D72 -1.98346 -0.00001 0.00000 -0.00124 -0.00124 -1.98470 D73 -1.50353 -0.00002 0.00000 -0.00053 -0.00053 -1.50406 D74 2.07964 -0.00001 0.00000 -0.00123 -0.00123 2.07841 D75 0.85477 0.00001 0.00000 0.00241 0.00241 0.85718 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004395 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-5.703061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163538 1.515215 -0.839845 2 6 0 -0.184910 0.752113 0.243281 3 6 0 -0.211567 -0.640448 0.174702 4 6 0 0.110464 -1.305801 -0.978803 5 6 0 2.173639 -0.603305 -1.335687 6 6 0 2.199819 0.770949 -1.273281 7 1 0 0.303876 2.574315 -0.727188 8 1 0 -0.079039 1.199976 -1.834012 9 1 0 -0.229925 1.214889 1.211943 10 1 0 -0.275982 -1.194177 1.093236 11 1 0 0.209054 -2.375538 -0.971510 12 1 0 -0.117527 -0.884854 -1.936606 13 1 0 2.549853 -1.183027 -0.517761 14 1 0 2.194754 -1.093874 -2.290636 15 1 0 2.238454 1.344890 -2.179979 16 1 0 2.596887 1.260010 -0.407405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370002 0.000000 3 C 2.411823 1.394502 0.000000 4 C 2.824936 2.411586 1.370027 0.000000 5 C 2.962177 3.145322 2.823448 2.208519 0.000000 6 C 2.210937 2.826173 3.146980 2.960577 1.375920 7 H 1.074281 2.121590 3.378430 3.893074 3.736784 8 H 1.070789 2.127660 2.727573 2.654471 2.928260 9 H 2.110650 1.074474 2.125672 3.356950 3.946311 10 H 3.357200 2.125738 1.074463 2.110722 3.499920 11 H 3.893246 3.378331 2.121618 1.074295 2.670773 12 H 2.653717 2.726923 2.127487 1.070777 2.385332 13 H 3.616455 3.435532 2.898161 2.485609 1.070802 14 H 3.610815 3.935887 3.474747 2.471859 1.073793 15 H 2.475934 3.477970 3.935568 3.605182 2.124264 16 H 2.484617 2.901680 3.440639 3.618312 2.124333 6 7 8 9 10 6 C 0.000000 7 H 2.673003 0.000000 8 H 2.385724 1.805683 0.000000 9 H 3.503866 2.427594 3.049727 0.000000 10 H 3.948636 4.225129 3.786759 2.412429 0.000000 11 H 3.735585 4.956786 3.689337 4.225084 2.427767 12 H 2.924342 3.688648 2.087707 3.786148 3.049711 13 H 2.123996 4.382453 3.784480 4.058207 3.252811 14 H 2.124289 4.413094 3.261961 4.845360 4.191084 15 H 1.073779 2.713794 2.347652 4.197014 4.845946 16 H 1.070787 2.662246 3.033050 3.258096 4.065506 11 12 13 14 15 11 H 0.000000 12 H 1.805603 0.000000 13 H 2.665954 3.035942 0.000000 14 H 2.706614 2.348546 1.810284 0.000000 15 H 4.406864 3.252942 3.041431 2.441665 0.000000 16 H 4.386020 3.782451 2.445981 3.041223 1.810441 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 0.430492 1.412692 0.492819 2 6 0 1.295189 0.695254 -0.291072 3 6 0 1.293065 -0.699247 -0.289853 4 6 0 0.425379 -1.412238 0.494837 5 6 0 -1.529762 -0.686489 -0.231984 6 6 0 -1.530287 0.689427 -0.228620 7 1 0 0.360718 2.478547 0.378087 8 1 0 0.125661 1.045665 1.451442 9 1 0 1.831724 1.202664 -1.071559 10 1 0 1.827965 -1.209762 -1.069422 11 1 0 0.352940 -2.478230 0.382935 12 1 0 0.121306 -1.042037 1.452466 13 1 0 -1.423709 -1.218957 -1.154941 14 1 0 -2.038540 -1.221478 0.547735 15 1 0 -2.037157 1.220176 0.555211 16 1 0 -1.425367 1.227016 -1.148714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458278 3.6229308 2.3539513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5422068000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000042 0.000447 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207877 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000000258 -0.000026809 -0.000026225 2 6 0.000032771 0.000020631 -0.000013570 3 6 0.000056109 0.000053869 -0.000006875 4 6 -0.000060971 -0.000040423 0.000015510 5 6 0.000087160 0.000064569 -0.000079432 6 6 -0.000073374 -0.000048347 0.000063456 7 1 -0.000022453 0.000004351 -0.000005443 8 1 0.000007674 -0.000002540 0.000004552 9 1 0.000018497 -0.000003590 0.000002762 10 1 -0.000011363 0.000002416 0.000001628 11 1 0.000009598 -0.000000290 0.000007623 12 1 0.000016200 -0.000007038 -0.000020446 13 1 -0.000040921 -0.000018769 0.000018609 14 1 -0.000011639 0.000021529 0.000009296 15 1 -0.000015159 0.000002509 0.000020684 16 1 0.000008128 -0.000022068 0.000007869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087160 RMS 0.000032583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049867 RMS 0.000009753 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 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 --- -0.02576 0.00168 0.00875 0.01196 0.01882 Eigenvalues --- 0.02266 0.02420 0.02908 0.03122 0.03778 Eigenvalues --- 0.04005 0.04175 0.04870 0.05083 0.05341 Eigenvalues --- 0.05469 0.05901 0.06167 0.07203 0.07673 Eigenvalues --- 0.07903 0.07991 0.08751 0.09844 0.11067 Eigenvalues --- 0.12250 0.15527 0.16287 0.30336 0.31325 Eigenvalues --- 0.32567 0.33068 0.33770 0.34364 0.34550 Eigenvalues --- 0.34851 0.34854 0.35588 0.37427 0.37989 Eigenvalues --- 0.39506 0.483981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D35 D31 D65 1 0.35714 0.35507 0.20685 0.19966 -0.19882 D61 D59 D6 D74 D57 1 0.18960 -0.16711 -0.16094 -0.15339 -0.14760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03218 -0.06154 0.00002 -0.02576 2 R2 -0.04105 0.35714 0.00004 0.00168 3 R3 -0.00442 -0.00023 0.00003 0.00875 4 R4 -0.00637 -0.00181 -0.00003 0.01196 5 R5 -0.04274 0.08329 0.00000 0.01882 6 R6 -0.00695 0.00128 -0.00002 0.02266 7 R7 0.46117 -0.06397 0.00001 0.02420 8 R8 0.02856 -0.08770 -0.00001 0.02908 9 R9 -0.00695 -0.00071 0.00002 0.03122 10 R10 -0.02199 0.35507 0.00000 0.03778 11 R11 -0.00421 -0.00240 0.00000 0.04005 12 R12 -0.01272 -0.00640 -0.00003 0.04175 13 R13 0.21837 0.12641 -0.00003 0.04870 14 R14 0.04457 -0.06841 -0.00001 0.05083 15 R15 0.13394 0.07088 0.00002 0.05341 16 R16 -0.01156 -0.00482 0.00000 0.05469 17 R17 0.00068 0.00020 0.00000 0.05901 18 R18 -0.00676 0.00213 -0.00001 0.06167 19 R19 0.00373 -0.00109 -0.00002 0.07203 20 R20 0.19410 0.13965 0.00001 0.07673 21 R21 0.16223 0.03552 -0.00002 0.07903 22 A1 0.13226 -0.05080 0.00001 0.07991 23 A2 -0.00916 0.02734 -0.00002 0.08751 24 A3 -0.03421 0.00741 -0.00002 0.09844 25 A4 -0.06178 -0.01997 -0.00003 0.11067 26 A5 0.05153 -0.05728 0.00000 0.12250 27 A6 -0.01143 0.01886 0.00000 0.15527 28 A7 -0.02210 0.01228 -0.00002 0.16287 29 A8 -0.00080 -0.00241 0.00000 0.30336 30 A9 -0.11868 0.07861 0.00001 0.31325 31 A10 0.01258 -0.00576 -0.00001 0.32567 32 A11 0.00709 -0.00661 -0.00001 0.33068 33 A12 0.06141 -0.05140 0.00000 0.33770 34 A13 -0.01540 -0.00498 0.00000 0.34364 35 A14 0.01059 -0.00281 0.00000 0.34550 36 A15 -0.00532 0.00640 0.00000 0.34851 37 A16 0.10048 -0.01729 0.00000 0.34854 38 A17 -0.01138 0.02629 0.00000 0.35588 39 A18 -0.04151 0.01240 0.00001 0.37427 40 A19 0.11141 -0.02889 -0.00001 0.37989 41 A20 -0.05100 0.01029 -0.00003 0.39506 42 A21 0.08480 -0.13065 -0.00005 0.48398 43 A22 -0.00577 0.01699 0.000001000.00000 44 A23 -0.03598 0.04076 0.000001000.00000 45 A24 0.05779 -0.13623 0.000001000.00000 46 A25 0.00017 -0.02901 0.000001000.00000 47 A26 0.13552 -0.10676 0.000001000.00000 48 A27 0.00908 -0.04100 0.000001000.00000 49 A28 -0.00166 -0.02982 0.000001000.00000 50 A29 -0.03175 0.01908 0.000001000.00000 51 A30 -0.01298 0.03979 0.000001000.00000 52 A31 0.11980 -0.11347 0.000001000.00000 53 A32 -0.01895 0.01945 0.000001000.00000 54 A33 -0.03018 -0.00730 0.000001000.00000 55 A34 0.09324 -0.07195 0.000001000.00000 56 A35 0.07418 -0.09538 0.000001000.00000 57 A36 -0.01777 0.05200 0.000001000.00000 58 A37 -0.01199 0.00339 0.000001000.00000 59 A38 -0.03024 0.02110 0.000001000.00000 60 A39 -0.02318 0.03509 0.000001000.00000 61 A40 -0.06978 0.14474 0.000001000.00000 62 A41 -0.07602 0.11285 0.000001000.00000 63 A42 -0.10851 0.11908 0.000001000.00000 64 A43 -0.05877 0.04373 0.000001000.00000 65 A44 -0.09089 0.11629 0.000001000.00000 66 D1 0.06499 -0.06394 0.000001000.00000 67 D2 0.01562 -0.04443 0.000001000.00000 68 D3 0.05178 -0.01559 0.000001000.00000 69 D4 0.00240 0.00391 0.000001000.00000 70 D5 -0.00547 0.02135 0.000001000.00000 71 D6 0.19832 -0.16094 0.000001000.00000 72 D7 0.14894 -0.14143 0.000001000.00000 73 D8 0.14107 -0.12399 0.000001000.00000 74 D9 -0.08208 0.04279 0.000001000.00000 75 D10 -0.06933 0.06717 0.000001000.00000 76 D11 -0.09320 0.08204 0.000001000.00000 77 D12 -0.06051 0.04266 0.000001000.00000 78 D13 -0.04776 0.06704 0.000001000.00000 79 D14 -0.07163 0.08191 0.000001000.00000 80 D15 -0.06221 0.04837 0.000001000.00000 81 D16 -0.04946 0.07275 0.000001000.00000 82 D17 -0.07333 0.08762 0.000001000.00000 83 D18 -0.15019 0.08339 0.000001000.00000 84 D19 -0.01188 -0.05693 0.000001000.00000 85 D20 0.00050 0.02471 0.000001000.00000 86 D21 -0.04970 0.01876 0.000001000.00000 87 D22 0.05127 0.00492 0.000001000.00000 88 D23 0.00107 -0.00103 0.000001000.00000 89 D24 0.13326 -0.06243 0.000001000.00000 90 D25 0.08307 -0.06837 0.000001000.00000 91 D26 -0.00361 -0.01026 0.000001000.00000 92 D27 -0.01685 -0.00313 0.000001000.00000 93 D28 0.01837 -0.02775 0.000001000.00000 94 D29 -0.06835 0.03703 0.000001000.00000 95 D30 -0.06547 0.04982 0.000001000.00000 96 D31 -0.22024 0.19966 0.000001000.00000 97 D32 -0.08760 0.01834 0.000001000.00000 98 D33 -0.01990 0.04422 0.000001000.00000 99 D34 -0.01702 0.05701 0.000001000.00000 100 D35 -0.17179 0.20685 0.000001000.00000 101 D36 -0.03915 0.02554 0.000001000.00000 102 D37 0.00068 -0.01070 0.000001000.00000 103 D38 0.02488 -0.04379 0.000001000.00000 104 D39 0.01090 -0.02974 0.000001000.00000 105 D40 -0.00908 -0.03665 0.000001000.00000 106 D41 0.01512 -0.06974 0.000001000.00000 107 D42 0.00114 -0.05569 0.000001000.00000 108 D43 -0.02110 -0.02441 0.000001000.00000 109 D44 0.00311 -0.05750 0.000001000.00000 110 D45 -0.01087 -0.04345 0.000001000.00000 111 D46 0.16556 -0.09716 0.000001000.00000 112 D47 0.15793 -0.09171 0.000001000.00000 113 D48 0.01778 0.04751 0.000001000.00000 114 D49 0.01014 0.05296 0.000001000.00000 115 D50 0.00208 0.03379 0.000001000.00000 116 D51 -0.00556 0.03924 0.000001000.00000 117 D52 -0.01769 -0.03151 0.000001000.00000 118 D53 -0.00288 -0.05979 0.000001000.00000 119 D54 0.00999 -0.07612 0.000001000.00000 120 D55 0.04844 -0.02444 0.000001000.00000 121 D56 -0.03941 0.04512 0.000001000.00000 122 D57 0.11526 -0.14760 0.000001000.00000 123 D58 -0.05724 0.02561 0.000001000.00000 124 D59 0.09742 -0.16711 0.000001000.00000 125 D60 -0.10627 0.12004 0.000001000.00000 126 D61 -0.19413 0.18960 0.000001000.00000 127 D62 -0.03946 -0.00312 0.000001000.00000 128 D63 0.05362 -0.07566 0.000001000.00000 129 D64 -0.03423 -0.00610 0.000001000.00000 130 D65 0.12043 -0.19882 0.000001000.00000 131 D66 -0.01630 -0.00675 0.000001000.00000 132 D67 0.01838 -0.07964 0.000001000.00000 133 D68 0.07820 -0.09763 0.000001000.00000 134 D69 -0.00520 0.03830 0.000001000.00000 135 D70 -0.07295 0.09468 0.000001000.00000 136 D71 0.04587 -0.04501 0.000001000.00000 137 D72 -0.09719 0.13378 0.000001000.00000 138 D73 -0.03157 0.03904 0.000001000.00000 139 D74 0.11344 -0.15339 0.000001000.00000 140 D75 -0.08840 0.11110 0.000001000.00000 RFO step: Lambda0=1.304583777D-08 Lambda=-1.08348884D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158499 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 -0.00002 0.00000 0.00009 0.00009 2.58901 R2 4.17806 -0.00001 0.00000 -0.00217 -0.00217 4.17590 R3 2.03010 0.00000 0.00000 0.00001 0.00001 2.03010 R4 2.02350 -0.00001 0.00000 0.00000 0.00000 2.02350 R5 2.63523 -0.00002 0.00000 -0.00015 -0.00015 2.63508 R6 2.03046 0.00000 0.00000 0.00001 0.00001 2.03047 R7 5.48338 -0.00004 0.00000 -0.00200 -0.00200 5.48138 R8 2.58898 0.00001 0.00000 0.00005 0.00005 2.58902 R9 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R10 4.17350 0.00001 0.00000 0.00144 0.00144 4.17494 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.02348 0.00001 0.00000 0.00003 0.00003 2.02350 R13 4.69712 -0.00001 0.00000 -0.00092 -0.00092 4.69620 R14 2.60011 -0.00005 0.00000 -0.00007 -0.00007 2.60005 R15 4.50763 0.00001 0.00000 0.00053 0.00053 4.50815 R16 2.02352 0.00001 0.00000 0.00000 0.00000 2.02353 R17 2.02917 -0.00001 0.00000 -0.00003 -0.00002 2.02915 R18 2.02915 -0.00001 0.00000 -0.00004 -0.00004 2.02911 R19 2.02349 0.00000 0.00000 0.00004 0.00005 2.02354 R20 4.43642 -0.00001 0.00000 -0.00023 -0.00022 4.43619 R21 4.43811 0.00000 0.00000 -0.00105 -0.00104 4.43707 A1 1.77393 -0.00001 0.00000 -0.00039 -0.00039 1.77354 A2 2.09377 -0.00001 0.00000 -0.00019 -0.00019 2.09358 A3 2.10881 0.00001 0.00000 0.00008 0.00008 2.10889 A4 1.80505 0.00001 0.00000 0.00017 0.00017 1.80521 A5 1.49826 0.00001 0.00000 0.00080 0.00080 1.49906 A6 2.00115 0.00000 0.00000 -0.00010 -0.00010 2.00106 A7 2.12024 0.00000 0.00000 -0.00001 -0.00001 2.12023 A8 2.07544 0.00000 0.00000 -0.00005 -0.00005 2.07539 A9 1.02556 0.00002 0.00000 0.00126 0.00126 1.02682 A10 2.06421 0.00000 0.00000 -0.00002 -0.00002 2.06419 A11 1.75391 -0.00001 0.00000 -0.00072 -0.00072 1.75319 A12 1.73852 -0.00001 0.00000 -0.00087 -0.00087 1.73765 A13 2.11986 0.00001 0.00000 0.00027 0.00027 2.12013 A14 2.06433 -0.00001 0.00000 -0.00012 -0.00012 2.06421 A15 2.07554 0.00000 0.00000 -0.00009 -0.00009 2.07545 A16 1.77334 -0.00001 0.00000 0.00010 0.00009 1.77344 A17 2.09376 0.00001 0.00000 -0.00012 -0.00012 2.09364 A18 2.10849 0.00000 0.00000 0.00029 0.00029 2.10879 A19 1.62134 -0.00001 0.00000 0.00161 0.00161 1.62295 A20 1.80503 0.00000 0.00000 -0.00010 -0.00010 1.80493 A21 1.50005 0.00000 0.00000 -0.00041 -0.00041 1.49964 A22 2.00101 0.00000 0.00000 0.00000 0.00000 2.00102 A23 1.52864 0.00000 0.00000 -0.00151 -0.00151 1.52714 A24 1.93420 0.00000 0.00000 -0.00071 -0.00071 1.93349 A25 1.90514 0.00000 0.00000 -0.00005 -0.00005 1.90508 A26 1.60338 -0.00001 0.00000 -0.00124 -0.00124 1.60214 A27 1.58756 0.00000 0.00000 0.00078 0.00078 1.58833 A28 1.71893 0.00000 0.00000 0.00169 0.00169 1.72062 A29 2.09371 0.00000 0.00000 0.00037 0.00037 2.09408 A30 2.09009 0.00000 0.00000 -0.00020 -0.00020 2.08989 A31 2.05556 -0.00001 0.00000 -0.00175 -0.00175 2.05381 A32 2.00982 0.00001 0.00000 0.00005 0.00005 2.00987 A33 1.90455 0.00001 0.00000 0.00027 0.00026 1.90481 A34 1.58954 -0.00001 0.00000 -0.00103 -0.00102 1.58852 A35 1.60005 0.00001 0.00000 0.00190 0.00191 1.60196 A36 2.09006 0.00000 0.00000 -0.00019 -0.00019 2.08987 A37 2.09429 0.00000 0.00000 -0.00012 -0.00012 2.09417 A38 2.01014 0.00000 0.00000 -0.00021 -0.00021 2.00993 A39 1.46562 -0.00001 0.00000 -0.00190 -0.00190 1.46372 A40 1.17726 0.00000 0.00000 0.00048 0.00048 1.17774 A41 1.46079 0.00000 0.00000 0.00190 0.00190 1.46269 A42 1.09309 0.00001 0.00000 0.00112 0.00112 1.09421 A43 1.37663 0.00001 0.00000 -0.00012 -0.00012 1.37651 A44 1.31387 0.00000 0.00000 -0.00038 -0.00039 1.31348 D1 -1.02507 -0.00001 0.00000 -0.00054 -0.00054 -1.02560 D2 1.88230 -0.00001 0.00000 -0.00096 -0.00096 1.88134 D3 -2.99899 -0.00001 0.00000 -0.00038 -0.00038 -2.99937 D4 -0.09162 -0.00001 0.00000 -0.00081 -0.00081 -0.09243 D5 -1.55020 0.00000 0.00000 -0.00047 -0.00047 -1.55067 D6 0.58248 0.00000 0.00000 0.00019 0.00019 0.58267 D7 -2.79334 0.00000 0.00000 -0.00023 -0.00024 -2.79358 D8 2.03127 0.00000 0.00000 0.00010 0.00010 2.03137 D9 0.87749 0.00002 0.00000 0.00379 0.00379 0.88129 D10 3.00904 0.00001 0.00000 0.00322 0.00322 3.01226 D11 -1.26312 0.00001 0.00000 0.00304 0.00303 -1.26008 D12 3.05895 0.00001 0.00000 0.00348 0.00348 3.06244 D13 -1.09269 0.00000 0.00000 0.00291 0.00291 -1.08978 D14 0.91834 0.00000 0.00000 0.00273 0.00272 0.92106 D15 -1.22802 0.00001 0.00000 0.00357 0.00357 -1.22445 D16 0.90352 0.00000 0.00000 0.00300 0.00300 0.90652 D17 2.91455 0.00000 0.00000 0.00281 0.00281 2.91736 D18 -2.13375 0.00001 0.00000 -0.00104 -0.00103 -2.13479 D19 1.42583 0.00001 0.00000 -0.00047 -0.00047 1.42536 D20 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D21 2.90877 0.00001 0.00000 -0.00048 -0.00048 2.90829 D22 -2.90807 0.00000 0.00000 -0.00032 -0.00032 -2.90839 D23 -0.00006 0.00001 0.00000 -0.00005 -0.00005 -0.00010 D24 -1.04058 -0.00001 0.00000 -0.00181 -0.00181 -1.04239 D25 1.86743 -0.00001 0.00000 -0.00154 -0.00154 1.86590 D26 -1.03471 0.00001 0.00000 0.00296 0.00296 -1.03176 D27 1.06991 0.00001 0.00000 0.00319 0.00319 1.07310 D28 -3.09575 0.00000 0.00000 0.00267 0.00267 -3.09308 D29 1.02669 0.00000 0.00000 -0.00071 -0.00071 1.02599 D30 3.00017 0.00000 0.00000 -0.00081 -0.00082 2.99936 D31 -0.58255 0.00001 0.00000 -0.00034 -0.00034 -0.58290 D32 1.44892 0.00001 0.00000 0.00001 0.00000 1.44892 D33 -1.87986 0.00000 0.00000 -0.00098 -0.00098 -1.88084 D34 0.09362 -0.00001 0.00000 -0.00108 -0.00108 0.09253 D35 2.79407 0.00001 0.00000 -0.00061 -0.00061 2.79346 D36 -1.45764 0.00000 0.00000 -0.00026 -0.00026 -1.45791 D37 -0.88668 0.00001 0.00000 0.00403 0.00403 -0.88265 D38 1.25489 0.00000 0.00000 0.00389 0.00389 1.25878 D39 -3.01756 0.00001 0.00000 0.00393 0.00393 -3.01363 D40 -3.06787 0.00001 0.00000 0.00416 0.00416 -3.06371 D41 -0.92630 0.00000 0.00000 0.00402 0.00402 -0.92228 D42 1.08444 0.00001 0.00000 0.00406 0.00406 1.08850 D43 1.21884 0.00001 0.00000 0.00425 0.00425 1.22309 D44 -2.92278 0.00000 0.00000 0.00411 0.00411 -2.91866 D45 -0.91203 0.00001 0.00000 0.00415 0.00415 -0.90788 D46 1.76455 -0.00002 0.00000 -0.00012 -0.00012 1.76443 D47 2.13678 -0.00002 0.00000 -0.00138 -0.00138 2.13540 D48 -1.79619 0.00000 0.00000 0.00030 0.00030 -1.79590 D49 -1.42397 0.00000 0.00000 -0.00096 -0.00096 -1.42493 D50 -0.10016 0.00000 0.00000 -0.00185 -0.00185 -0.10202 D51 0.27206 -0.00001 0.00000 -0.00311 -0.00311 0.26895 D52 -1.94094 0.00001 0.00000 0.00343 0.00343 -1.93751 D53 2.24970 0.00000 0.00000 0.00363 0.00363 2.25333 D54 0.23378 0.00000 0.00000 0.00433 0.00433 0.23811 D55 0.00504 -0.00001 0.00000 -0.00431 -0.00432 0.00072 D56 -1.78863 0.00000 0.00000 -0.00312 -0.00312 -1.79175 D57 1.81396 0.00001 0.00000 -0.00180 -0.00180 1.81216 D58 -1.34969 0.00000 0.00000 -0.00233 -0.00233 -1.35202 D59 2.25290 0.00001 0.00000 -0.00101 -0.00101 2.25189 D60 -1.80817 0.00001 0.00000 -0.00291 -0.00291 -1.81108 D61 2.68134 0.00001 0.00000 -0.00172 -0.00172 2.67963 D62 0.00074 0.00002 0.00000 -0.00040 -0.00040 0.00035 D63 1.79663 -0.00001 0.00000 -0.00347 -0.00348 1.79316 D64 0.00296 0.00000 0.00000 -0.00228 -0.00228 0.00068 D65 -2.67764 0.00001 0.00000 -0.00096 -0.00096 -2.67859 D66 -2.02970 0.00001 0.00000 0.00371 0.00371 -2.02599 D67 0.24774 0.00000 0.00000 0.00445 0.00445 0.25219 D68 1.97986 -0.00001 0.00000 -0.00075 -0.00075 1.97911 D69 -0.11008 0.00000 0.00000 -0.00193 -0.00192 -0.11200 D70 -1.60464 0.00000 0.00000 -0.00028 -0.00028 -1.60491 D71 1.59662 0.00001 0.00000 -0.00135 -0.00135 1.59527 D72 -1.98470 -0.00001 0.00000 -0.00259 -0.00259 -1.98729 D73 -1.50406 -0.00002 0.00000 -0.00170 -0.00170 -1.50576 D74 2.07841 -0.00001 0.00000 -0.00044 -0.00044 2.07796 D75 0.85718 0.00001 0.00000 0.00253 0.00253 0.85971 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006479 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-5.352202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163804 1.514851 -0.840994 2 6 0 -0.185017 0.752539 0.242626 3 6 0 -0.211452 -0.640002 0.175131 4 6 0 0.110272 -1.306523 -0.977816 5 6 0 2.173441 -0.602902 -1.337223 6 6 0 2.199697 0.771156 -1.271374 7 1 0 0.303570 2.574101 -0.728995 8 1 0 -0.078423 1.198945 -1.835035 9 1 0 -0.230104 1.216041 1.210940 10 1 0 -0.275735 -1.192919 1.094170 11 1 0 0.209679 -2.376174 -0.969169 12 1 0 -0.118231 -0.886973 -1.936127 13 1 0 2.550060 -1.185027 -0.521190 14 1 0 2.193431 -1.090859 -2.293518 15 1 0 2.239380 1.347162 -2.176691 16 1 0 2.597017 1.257919 -0.404290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370047 0.000000 3 C 2.411787 1.394426 0.000000 4 C 2.825197 2.411724 1.370053 0.000000 5 C 2.961378 3.145706 2.824235 2.209282 0.000000 6 C 2.209789 2.824783 3.146010 2.961186 1.375885 7 H 1.074285 2.121521 3.378335 3.893395 3.736269 8 H 1.070789 2.127749 2.727671 2.654769 2.926664 9 H 2.110660 1.074477 2.125593 3.357059 3.946989 10 H 3.357093 2.125597 1.074468 2.110695 3.501179 11 H 3.893406 3.378324 2.121572 1.074295 2.671390 12 H 2.654735 2.727530 2.127697 1.070791 2.385612 13 H 3.617435 3.437764 2.899632 2.485123 1.070804 14 H 3.608176 3.935372 3.475768 2.473284 1.073780 15 H 2.473908 3.476258 3.935285 3.607277 2.124101 16 H 2.485407 2.900624 3.438797 3.617899 2.124249 6 7 8 9 10 6 C 0.000000 7 H 2.672094 0.000000 8 H 2.385487 1.805630 0.000000 9 H 3.501963 2.427443 3.049798 0.000000 10 H 3.947297 4.224922 3.786844 2.412221 0.000000 11 H 3.735932 4.956987 3.689743 4.224961 2.427567 12 H 2.926444 3.689731 2.088745 3.786716 3.049771 13 H 2.124190 4.384170 3.783971 4.061370 3.254930 14 H 2.124127 4.410356 3.258025 4.845259 4.193283 15 H 1.073759 2.710824 2.347533 4.194233 4.845240 16 H 1.070811 2.664145 3.034549 3.256276 4.062596 11 12 13 14 15 11 H 0.000000 12 H 1.805617 0.000000 13 H 2.664001 3.034907 0.000000 14 H 2.709467 2.347994 1.810304 0.000000 15 H 4.409198 3.256925 3.041248 2.441251 0.000000 16 H 4.384644 3.784132 2.446192 3.041187 1.810325 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 0.428311 1.412634 0.493654 2 6 0 1.294229 0.696866 -0.290496 3 6 0 1.293824 -0.697560 -0.290366 4 6 0 0.427431 -1.412563 0.493967 5 6 0 -1.529759 -0.687676 -0.230511 6 6 0 -1.529895 0.688208 -0.230088 7 1 0 0.357650 2.478532 0.379830 8 1 0 0.123658 1.044625 1.451958 9 1 0 1.830108 1.205529 -1.070622 10 1 0 1.829318 -1.206692 -1.070438 11 1 0 0.356018 -2.478455 0.380455 12 1 0 0.123238 -1.044120 1.452252 13 1 0 -1.424547 -1.222493 -1.152207 14 1 0 -2.037735 -1.220662 0.551083 15 1 0 -2.037437 1.220588 0.552173 16 1 0 -1.425114 1.223699 -1.151449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6235528 2.3541089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5456671592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000007 -0.000501 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208443 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.000032201 -0.000014202 -0.000009022 2 6 0.000023828 -0.000009881 0.000004700 3 6 0.000022954 0.000023639 -0.000001809 4 6 0.000024252 -0.000003563 -0.000005435 5 6 -0.000004157 -0.000054594 -0.000028546 6 6 -0.000030259 0.000049012 0.000003611 7 1 -0.000004973 0.000007506 -0.000010044 8 1 -0.000004279 -0.000015117 0.000005723 9 1 0.000004143 -0.000001897 -0.000002275 10 1 0.000001465 -0.000002176 0.000001235 11 1 -0.000012962 -0.000000716 -0.000003640 12 1 0.000009616 0.000016552 0.000000610 13 1 -0.000018445 0.000010699 0.000017982 14 1 -0.000009054 -0.000001382 0.000008863 15 1 0.000004422 0.000010474 -0.000000399 16 1 -0.000038750 -0.000014354 0.000018446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054594 RMS 0.000017697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032738 RMS 0.000006408 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 19 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 --- -0.02597 0.00156 0.00889 0.01187 0.01878 Eigenvalues --- 0.02253 0.02400 0.02884 0.03108 0.03781 Eigenvalues --- 0.03999 0.04135 0.04856 0.05080 0.05340 Eigenvalues --- 0.05465 0.05904 0.06164 0.07168 0.07664 Eigenvalues --- 0.07889 0.07987 0.08695 0.09820 0.11084 Eigenvalues --- 0.12245 0.15532 0.16289 0.30331 0.31326 Eigenvalues --- 0.32558 0.33080 0.33771 0.34364 0.34550 Eigenvalues --- 0.34851 0.34854 0.35585 0.37444 0.38001 Eigenvalues --- 0.39521 0.485751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D35 D31 D65 1 0.36184 0.35059 0.20575 0.19983 -0.19508 D61 D59 D6 D74 D57 1 0.19119 -0.16548 -0.16265 -0.15243 -0.14607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03220 -0.06378 -0.00001 -0.02597 2 R2 -0.04144 0.36184 0.00000 0.00156 3 R3 -0.00443 -0.00084 0.00000 0.00889 4 R4 -0.00636 -0.00194 0.00000 0.01187 5 R5 -0.04280 0.08222 0.00000 0.01878 6 R6 -0.00696 0.00142 -0.00001 0.02253 7 R7 0.46130 -0.06907 0.00000 0.02400 8 R8 0.02853 -0.08453 0.00000 0.02884 9 R9 -0.00696 -0.00076 0.00000 0.03108 10 R10 -0.02160 0.35059 0.00000 0.03781 11 R11 -0.00422 -0.00239 0.00000 0.03999 12 R12 -0.01278 -0.00587 -0.00001 0.04135 13 R13 0.21851 0.12149 -0.00001 0.04856 14 R14 0.04456 -0.07118 0.00000 0.05080 15 R15 0.13420 0.06952 0.00000 0.05340 16 R16 -0.01164 -0.00445 0.00000 0.05465 17 R17 0.00065 -0.00016 0.00000 0.05904 18 R18 -0.00677 0.00126 0.00001 0.06164 19 R19 0.00373 -0.00130 -0.00002 0.07168 20 R20 0.19421 0.14416 0.00000 0.07664 21 R21 0.16222 0.03862 0.00000 0.07889 22 A1 0.13227 -0.05404 0.00001 0.07987 23 A2 -0.00924 0.02452 -0.00004 0.08695 24 A3 -0.03430 0.01026 -0.00002 0.09820 25 A4 -0.06180 -0.01687 0.00001 0.11084 26 A5 0.05181 -0.05699 0.00000 0.12245 27 A6 -0.01143 0.01916 0.00000 0.15532 28 A7 -0.02210 0.01217 -0.00002 0.16289 29 A8 -0.00087 -0.00164 0.00000 0.30331 30 A9 -0.11854 0.08135 0.00000 0.31326 31 A10 0.01259 -0.00611 0.00002 0.32558 32 A11 0.00702 -0.00773 -0.00001 0.33080 33 A12 0.06122 -0.05155 0.00000 0.33771 34 A13 -0.01543 -0.00378 0.00000 0.34364 35 A14 0.01062 -0.00485 0.00000 0.34550 36 A15 -0.00530 0.00756 0.00000 0.34851 37 A16 0.10058 -0.01856 0.00000 0.34854 38 A17 -0.01133 0.02778 0.00003 0.35585 39 A18 -0.04149 0.01201 -0.00001 0.37444 40 A19 0.11173 -0.03140 0.00000 0.38001 41 A20 -0.05111 0.00905 0.00003 0.39521 42 A21 0.08475 -0.12932 0.00000 0.48575 43 A22 -0.00576 0.01629 0.000001000.00000 44 A23 -0.03630 0.04035 0.000001000.00000 45 A24 0.05770 -0.13397 0.000001000.00000 46 A25 0.00016 -0.02960 0.000001000.00000 47 A26 0.13534 -0.10727 0.000001000.00000 48 A27 0.00923 -0.03910 0.000001000.00000 49 A28 -0.00137 -0.03079 0.000001000.00000 50 A29 -0.03166 0.01723 0.000001000.00000 51 A30 -0.01300 0.04023 0.000001000.00000 52 A31 0.11949 -0.11320 0.000001000.00000 53 A32 -0.01892 0.02054 0.000001000.00000 54 A33 -0.03006 -0.00567 0.000001000.00000 55 A34 0.09305 -0.07090 0.000001000.00000 56 A35 0.07468 -0.09631 0.000001000.00000 57 A36 -0.01785 0.05064 0.000001000.00000 58 A37 -0.01210 0.00399 0.000001000.00000 59 A38 -0.03040 0.02131 0.000001000.00000 60 A39 -0.02354 0.03593 0.000001000.00000 61 A40 -0.06970 0.14311 0.000001000.00000 62 A41 -0.07574 0.11100 0.000001000.00000 63 A42 -0.10837 0.11906 0.000001000.00000 64 A43 -0.05875 0.04420 0.000001000.00000 65 A44 -0.09107 0.11677 0.000001000.00000 66 D1 0.06481 -0.06467 0.000001000.00000 67 D2 0.01526 -0.04369 0.000001000.00000 68 D3 0.05169 -0.01657 0.000001000.00000 69 D4 0.00214 0.00441 0.000001000.00000 70 D5 -0.00558 0.02083 0.000001000.00000 71 D6 0.19849 -0.16265 0.000001000.00000 72 D7 0.14893 -0.14167 0.000001000.00000 73 D8 0.14122 -0.12525 0.000001000.00000 74 D9 -0.08120 0.04321 0.000001000.00000 75 D10 -0.06859 0.06698 0.000001000.00000 76 D11 -0.09248 0.08197 0.000001000.00000 77 D12 -0.05971 0.03986 0.000001000.00000 78 D13 -0.04710 0.06363 0.000001000.00000 79 D14 -0.07100 0.07862 0.000001000.00000 80 D15 -0.06139 0.04599 0.000001000.00000 81 D16 -0.04878 0.06976 0.000001000.00000 82 D17 -0.07267 0.08475 0.000001000.00000 83 D18 -0.15063 0.08856 0.000001000.00000 84 D19 -0.01204 -0.05169 0.000001000.00000 85 D20 0.00031 0.02732 0.000001000.00000 86 D21 -0.04990 0.02305 0.000001000.00000 87 D22 0.05127 0.00591 0.000001000.00000 88 D23 0.00106 0.00164 0.000001000.00000 89 D24 0.13295 -0.06239 0.000001000.00000 90 D25 0.08273 -0.06666 0.000001000.00000 91 D26 -0.00294 -0.01188 0.000001000.00000 92 D27 -0.01613 -0.00463 0.000001000.00000 93 D28 0.01890 -0.02992 0.000001000.00000 94 D29 -0.06847 0.03789 0.000001000.00000 95 D30 -0.06566 0.04893 0.000001000.00000 96 D31 -0.22041 0.19983 0.000001000.00000 97 D32 -0.08756 0.01927 0.000001000.00000 98 D33 -0.02000 0.04381 0.000001000.00000 99 D34 -0.01718 0.05485 0.000001000.00000 100 D35 -0.17194 0.20575 0.000001000.00000 101 D36 -0.03908 0.02519 0.000001000.00000 102 D37 0.00161 -0.01118 0.000001000.00000 103 D38 0.02572 -0.04653 0.000001000.00000 104 D39 0.01180 -0.03131 0.000001000.00000 105 D40 -0.00820 -0.03772 0.000001000.00000 106 D41 0.01591 -0.07307 0.000001000.00000 107 D42 0.00199 -0.05785 0.000001000.00000 108 D43 -0.02021 -0.02505 0.000001000.00000 109 D44 0.00390 -0.06041 0.000001000.00000 110 D45 -0.01002 -0.04519 0.000001000.00000 111 D46 0.16571 -0.09792 0.000001000.00000 112 D47 0.15779 -0.09203 0.000001000.00000 113 D48 0.01793 0.04829 0.000001000.00000 114 D49 0.01001 0.05418 0.000001000.00000 115 D50 0.00178 0.03501 0.000001000.00000 116 D51 -0.00614 0.04090 0.000001000.00000 117 D52 -0.01702 -0.03342 0.000001000.00000 118 D53 -0.00212 -0.06330 0.000001000.00000 119 D54 0.01096 -0.07925 0.000001000.00000 120 D55 0.04759 -0.02307 0.000001000.00000 121 D56 -0.04007 0.04474 0.000001000.00000 122 D57 0.11505 -0.14607 0.000001000.00000 123 D58 -0.05775 0.02533 0.000001000.00000 124 D59 0.09738 -0.16548 0.000001000.00000 125 D60 -0.10695 0.12337 0.000001000.00000 126 D61 -0.19461 0.19119 0.000001000.00000 127 D62 -0.03949 0.00038 0.000001000.00000 128 D63 0.05292 -0.07208 0.000001000.00000 129 D64 -0.03474 -0.00427 0.000001000.00000 130 D65 0.12039 -0.19508 0.000001000.00000 131 D66 -0.01550 -0.00704 0.000001000.00000 132 D67 0.01949 -0.08309 0.000001000.00000 133 D68 0.07812 -0.09919 0.000001000.00000 134 D69 -0.00561 0.03975 0.000001000.00000 135 D70 -0.07305 0.09279 0.000001000.00000 136 D71 0.04563 -0.04131 0.000001000.00000 137 D72 -0.09784 0.13576 0.000001000.00000 138 D73 -0.03194 0.03779 0.000001000.00000 139 D74 0.11349 -0.15243 0.000001000.00000 140 D75 -0.08792 0.10840 0.000001000.00000 RFO step: Lambda0=1.729981308D-09 Lambda=-6.01879004D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015297 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 2.58901 0.00000 0.00000 -0.00002 -0.00002 2.58899 R2 4.17590 -0.00002 0.00000 -0.00029 -0.00029 4.17560 R3 2.03010 0.00001 0.00000 0.00002 0.00002 2.03012 R4 2.02350 0.00000 0.00000 0.00000 0.00000 2.02350 R5 2.63508 -0.00002 0.00000 -0.00002 -0.00002 2.63506 R6 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03046 R7 5.48138 -0.00003 0.00000 -0.00075 -0.00075 5.48064 R8 2.58902 0.00000 0.00000 -0.00006 -0.00006 2.58897 R9 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R10 4.17494 -0.00002 0.00000 0.00004 0.00004 4.17497 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.02350 0.00000 0.00000 0.00000 0.00000 2.02350 R13 4.69620 -0.00001 0.00000 -0.00032 -0.00032 4.69588 R14 2.60005 0.00003 0.00000 0.00006 0.00006 2.60010 R15 4.50815 -0.00001 0.00000 -0.00013 -0.00013 4.50802 R16 2.02353 0.00000 0.00000 0.00000 0.00000 2.02352 R17 2.02915 0.00000 0.00000 -0.00001 -0.00001 2.02914 R18 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R19 2.02354 0.00000 0.00000 0.00000 0.00000 2.02354 R20 4.43619 0.00000 0.00000 0.00008 0.00008 4.43627 R21 4.43707 -0.00001 0.00000 -0.00022 -0.00022 4.43684 A1 1.77354 0.00000 0.00000 -0.00008 -0.00008 1.77345 A2 2.09358 0.00000 0.00000 0.00002 0.00002 2.09360 A3 2.10889 0.00000 0.00000 -0.00002 -0.00002 2.10887 A4 1.80521 0.00000 0.00000 0.00003 0.00003 1.80525 A5 1.49906 0.00000 0.00000 0.00008 0.00008 1.49914 A6 2.00106 0.00000 0.00000 -0.00001 -0.00001 2.00104 A7 2.12023 0.00000 0.00000 -0.00002 -0.00002 2.12021 A8 2.07539 0.00000 0.00000 0.00002 0.00002 2.07540 A9 1.02682 0.00000 0.00000 0.00017 0.00017 1.02700 A10 2.06419 0.00000 0.00000 0.00002 0.00002 2.06421 A11 1.75319 0.00000 0.00000 -0.00004 -0.00004 1.75315 A12 1.73765 0.00000 0.00000 -0.00007 -0.00007 1.73758 A13 2.12013 0.00001 0.00000 0.00002 0.00002 2.12015 A14 2.06421 0.00000 0.00000 0.00003 0.00003 2.06424 A15 2.07545 -0.00001 0.00000 -0.00001 -0.00001 2.07544 A16 1.77344 0.00000 0.00000 -0.00001 -0.00001 1.77343 A17 2.09364 0.00000 0.00000 -0.00003 -0.00003 2.09361 A18 2.10879 0.00000 0.00000 0.00003 0.00003 2.10882 A19 1.62295 -0.00001 0.00000 0.00008 0.00008 1.62303 A20 1.80493 0.00000 0.00000 0.00006 0.00006 1.80499 A21 1.49964 0.00000 0.00000 -0.00009 -0.00009 1.49955 A22 2.00102 0.00000 0.00000 0.00001 0.00001 2.00103 A23 1.52714 0.00000 0.00000 -0.00006 -0.00006 1.52708 A24 1.93349 0.00000 0.00000 -0.00008 -0.00008 1.93340 A25 1.90508 -0.00001 0.00000 -0.00004 -0.00004 1.90504 A26 1.60214 0.00000 0.00000 -0.00020 -0.00020 1.60195 A27 1.58833 0.00000 0.00000 0.00007 0.00007 1.58840 A28 1.72062 -0.00001 0.00000 0.00010 0.00010 1.72072 A29 2.09408 0.00000 0.00000 0.00002 0.00002 2.09410 A30 2.08989 0.00000 0.00000 0.00002 0.00002 2.08991 A31 2.05381 0.00000 0.00000 -0.00021 -0.00021 2.05359 A32 2.00987 0.00000 0.00000 0.00003 0.00003 2.00990 A33 1.90481 0.00000 0.00000 0.00003 0.00003 1.90484 A34 1.58852 0.00000 0.00000 -0.00005 -0.00005 1.58847 A35 1.60196 0.00000 0.00000 0.00003 0.00003 1.60199 A36 2.08987 0.00000 0.00000 0.00001 0.00001 2.08989 A37 2.09417 0.00000 0.00000 -0.00003 -0.00003 2.09414 A38 2.00993 0.00000 0.00000 0.00001 0.00001 2.00994 A39 1.46372 -0.00001 0.00000 -0.00022 -0.00022 1.46350 A40 1.17774 0.00000 0.00000 0.00008 0.00008 1.17782 A41 1.46269 -0.00001 0.00000 0.00019 0.00019 1.46288 A42 1.09421 0.00000 0.00000 0.00016 0.00016 1.09437 A43 1.37651 -0.00001 0.00000 -0.00010 -0.00010 1.37641 A44 1.31348 0.00000 0.00000 0.00013 0.00013 1.31361 D1 -1.02560 -0.00001 0.00000 -0.00013 -0.00013 -1.02573 D2 1.88134 0.00000 0.00000 -0.00004 -0.00004 1.88130 D3 -2.99937 -0.00001 0.00000 -0.00011 -0.00011 -2.99948 D4 -0.09243 0.00000 0.00000 -0.00003 -0.00003 -0.09246 D5 -1.55067 0.00000 0.00000 -0.00003 -0.00003 -1.55070 D6 0.58267 0.00000 0.00000 -0.00009 -0.00009 0.58258 D7 -2.79358 0.00000 0.00000 0.00000 0.00000 -2.79358 D8 2.03137 0.00000 0.00000 -0.00001 -0.00001 2.03136 D9 0.88129 0.00000 0.00000 0.00040 0.00040 0.88169 D10 3.01226 0.00000 0.00000 0.00040 0.00040 3.01265 D11 -1.26008 0.00001 0.00000 0.00041 0.00041 -1.25968 D12 3.06244 0.00000 0.00000 0.00040 0.00040 3.06283 D13 -1.08978 0.00001 0.00000 0.00040 0.00040 -1.08938 D14 0.92106 0.00001 0.00000 0.00041 0.00041 0.92147 D15 -1.22445 0.00001 0.00000 0.00040 0.00040 -1.22405 D16 0.90652 0.00001 0.00000 0.00040 0.00040 0.90692 D17 2.91736 0.00001 0.00000 0.00041 0.00041 2.91778 D18 -2.13479 0.00000 0.00000 -0.00008 -0.00008 -2.13486 D19 1.42536 0.00000 0.00000 -0.00006 -0.00006 1.42531 D20 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D21 2.90829 0.00000 0.00000 0.00016 0.00016 2.90845 D22 -2.90839 0.00000 0.00000 -0.00011 -0.00011 -2.90850 D23 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D24 -1.04239 0.00000 0.00000 -0.00021 -0.00021 -1.04260 D25 1.86590 0.00000 0.00000 -0.00003 -0.00003 1.86587 D26 -1.03176 0.00000 0.00000 0.00031 0.00031 -1.03144 D27 1.07310 0.00000 0.00000 0.00028 0.00028 1.07338 D28 -3.09308 0.00000 0.00000 0.00027 0.00027 -3.09281 D29 1.02599 0.00001 0.00000 -0.00003 -0.00003 1.02596 D30 2.99936 0.00001 0.00000 0.00002 0.00002 2.99938 D31 -0.58290 0.00001 0.00000 0.00008 0.00008 -0.58282 D32 1.44892 0.00001 0.00000 0.00005 0.00005 1.44897 D33 -1.88084 0.00000 0.00000 -0.00022 -0.00022 -1.88105 D34 0.09253 0.00000 0.00000 -0.00016 -0.00016 0.09237 D35 2.79346 0.00000 0.00000 -0.00011 -0.00011 2.79335 D36 -1.45791 0.00000 0.00000 -0.00014 -0.00014 -1.45805 D37 -0.88265 0.00000 0.00000 0.00033 0.00033 -0.88232 D38 1.25878 -0.00001 0.00000 0.00026 0.00026 1.25903 D39 -3.01363 0.00000 0.00000 0.00028 0.00028 -3.01335 D40 -3.06371 0.00000 0.00000 0.00034 0.00034 -3.06337 D41 -0.92228 0.00000 0.00000 0.00027 0.00027 -0.92201 D42 1.08850 0.00000 0.00000 0.00030 0.00030 1.08880 D43 1.22309 0.00000 0.00000 0.00035 0.00035 1.22344 D44 -2.91866 0.00000 0.00000 0.00027 0.00027 -2.91839 D45 -0.90788 0.00000 0.00000 0.00030 0.00030 -0.90758 D46 1.76443 0.00000 0.00000 -0.00006 -0.00006 1.76437 D47 2.13540 0.00000 0.00000 -0.00014 -0.00015 2.13525 D48 -1.79590 0.00000 0.00000 -0.00003 -0.00003 -1.79592 D49 -1.42493 0.00000 0.00000 -0.00011 -0.00011 -1.42504 D50 -0.10202 0.00000 0.00000 -0.00013 -0.00013 -0.10215 D51 0.26895 0.00000 0.00000 -0.00021 -0.00021 0.26874 D52 -1.93751 0.00000 0.00000 0.00023 0.00023 -1.93728 D53 2.25333 0.00000 0.00000 0.00027 0.00027 2.25360 D54 0.23811 0.00000 0.00000 0.00029 0.00029 0.23840 D55 0.00072 0.00000 0.00000 -0.00040 -0.00040 0.00033 D56 -1.79175 0.00000 0.00000 -0.00036 -0.00036 -1.79211 D57 1.81216 0.00000 0.00000 -0.00036 -0.00036 1.81180 D58 -1.35202 0.00000 0.00000 -0.00028 -0.00028 -1.35230 D59 2.25189 0.00000 0.00000 -0.00028 -0.00028 2.25161 D60 -1.81108 0.00001 0.00000 -0.00014 -0.00014 -1.81122 D61 2.67963 0.00000 0.00000 -0.00010 -0.00010 2.67953 D62 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00025 D63 1.79316 0.00000 0.00000 -0.00032 -0.00032 1.79283 D64 0.00068 0.00000 0.00000 -0.00029 -0.00029 0.00040 D65 -2.67859 0.00000 0.00000 -0.00028 -0.00028 -2.67888 D66 -2.02599 0.00000 0.00000 0.00031 0.00031 -2.02567 D67 0.25219 -0.00001 0.00000 0.00029 0.00029 0.25247 D68 1.97911 -0.00001 0.00000 -0.00017 -0.00017 1.97894 D69 -0.11200 0.00000 0.00000 -0.00013 -0.00013 -0.11213 D70 -1.60491 0.00000 0.00000 0.00001 0.00001 -1.60490 D71 1.59527 0.00000 0.00000 -0.00012 -0.00012 1.59515 D72 -1.98729 0.00000 0.00000 -0.00013 -0.00013 -1.98742 D73 -1.50576 0.00001 0.00000 -0.00005 -0.00005 -1.50581 D74 2.07796 0.00000 0.00000 -0.00005 -0.00005 2.07791 D75 0.85971 0.00000 0.00000 0.00032 0.00032 0.86003 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.922800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3398 1.5098 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2098 2.1943 1.5374 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 1.0858 1.0989 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0708 1.0872 1.102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 1.4714 1.3371 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0745 1.0897 1.0897 -DE/DX = 0.0 ! ! R7 R(2,16) 2.9006 2.001 2.8998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 1.3398 1.5098 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0745 1.0897 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 2.2093 2.2 1.5374 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0743 1.0858 1.102 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0708 1.0872 1.0989 -DE/DX = 0.0 ! ! R13 R(4,13) 2.4851 2.0207 2.1752 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3759 1.3084 1.535 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3856 2.1347 2.1754 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0708 1.0872 1.0969 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0738 1.0715 1.0991 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0738 1.0872 1.0969 -DE/DX = 0.0 ! ! R19 R(6,16) 1.0708 1.0715 1.0991 -DE/DX = 0.0 ! ! R20 R(8,15) 2.3475 1.9912 2.4265 -DE/DX = 0.0 ! ! R21 R(12,14) 2.348 2.0221 2.417 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.6161 77.8271 112.0327 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9531 121.1749 109.6914 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.8303 122.5128 109.4263 -DE/DX = 0.0 ! ! A4 A(6,1,7) 103.4312 115.5575 110.0988 -DE/DX = 0.0 ! ! A5 A(6,1,8) 85.8897 78.2123 110.0191 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.652 116.3122 105.3556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4802 127.279 123.5415 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.9109 117.871 116.9893 -DE/DX = 0.0 ! ! A9 A(1,2,16) 58.8326 81.78 46.6754 -DE/DX = 0.0 ! ! A10 A(3,2,9) 118.2694 114.85 119.4687 -DE/DX = 0.0 ! ! A11 A(3,2,16) 100.4503 96.508 86.0429 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.5599 92.1278 142.0376 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.4744 127.279 123.5415 -DE/DX = 0.0 ! ! A14 A(2,3,10) 118.2704 114.85 119.4687 -DE/DX = 0.0 ! ! A15 A(4,3,10) 118.9144 117.871 116.9893 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.6104 84.3916 112.0327 -DE/DX = 0.0 ! ! A17 A(3,4,11) 119.9567 121.1749 109.4263 -DE/DX = 0.0 ! ! A18 A(3,4,12) 120.8245 122.5128 109.6914 -DE/DX = 0.0 ! ! A19 A(3,4,13) 92.9882 79.0754 139.2916 -DE/DX = 0.0 ! ! A20 A(5,4,11) 103.4151 114.4947 110.0191 -DE/DX = 0.0 ! ! A21 A(5,4,12) 85.9231 72.1666 110.0988 -DE/DX = 0.0 ! ! A22 A(11,4,12) 114.6497 116.3122 105.3556 -DE/DX = 0.0 ! ! A23 A(11,4,13) 87.4985 92.2694 89.3059 -DE/DX = 0.0 ! ! A24 A(12,4,13) 110.7806 99.1794 98.9057 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.1533 110.6929 110.9535 -DE/DX = 0.0 ! ! A26 A(4,5,13) 91.796 66.0929 110.209 -DE/DX = 0.0 ! ! A27 A(4,5,14) 91.0049 92.2239 109.1586 -DE/DX = 0.0 ! ! A28 A(6,5,12) 98.5843 106.7422 138.2096 -DE/DX = 0.0 ! ! A29 A(6,5,13) 119.982 122.2192 110.6765 -DE/DX = 0.0 ! ! A30 A(6,5,14) 119.7419 120.8575 109.032 -DE/DX = 0.0 ! ! A31 A(12,5,13) 117.6746 92.8066 98.9696 -DE/DX = 0.0 ! ! A32 A(13,5,14) 115.1572 116.9233 106.6991 -DE/DX = 0.0 ! ! A33 A(1,6,5) 109.1377 115.5197 110.9535 -DE/DX = 0.0 ! ! A34 A(1,6,15) 91.0154 75.3756 110.209 -DE/DX = 0.0 ! ! A35 A(1,6,16) 91.7854 78.5887 109.1586 -DE/DX = 0.0 ! ! A36 A(5,6,15) 119.741 122.2192 110.6765 -DE/DX = 0.0 ! ! A37 A(5,6,16) 119.9871 120.8575 109.032 -DE/DX = 0.0 ! ! A38 A(15,6,16) 115.1605 116.9233 106.6991 -DE/DX = 0.0 ! ! A39 A(1,8,15) 83.8651 85.3027 63.6861 -DE/DX = 0.0 ! ! A40 A(4,12,5) 67.4795 78.832 41.5808 -DE/DX = 0.0 ! ! A41 A(4,12,14) 83.8061 101.8116 63.517 -DE/DX = 0.0 ! ! A42 A(4,13,5) 62.6936 84.4429 41.5478 -DE/DX = 0.0 ! ! A43 A(6,15,8) 78.8682 88.3496 63.7628 -DE/DX = 0.0 ! ! A44 A(2,16,6) 75.2571 92.9139 59.5292 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.7628 -67.3364 -13.8199 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 107.7926 112.6636 165.9099 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.851 180.0 -136.4063 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -5.2957 0.0 43.3234 -DE/DX = 0.0 ! ! D5 D(7,1,2,16) -88.8469 -88.054 -94.058 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) 33.3846 0.0 108.4779 -DE/DX = 0.0 ! ! D7 D(8,1,2,9) -160.0601 180.0 -71.7924 -DE/DX = 0.0 ! ! D8 D(8,1,2,16) 116.3888 91.946 150.8262 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 50.494 67.1713 44.1411 -DE/DX = 0.0 ! ! D10 D(2,1,6,15) 172.5896 -173.7499 167.0876 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -72.1975 -51.7402 -76.0379 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 175.4646 -173.8922 166.4958 -DE/DX = 0.0 ! ! D13 D(7,1,6,15) -62.4398 -54.8134 -70.5577 -DE/DX = 0.0 ! ! D14 D(7,1,6,16) 52.773 67.1963 46.3168 -DE/DX = 0.0 ! ! D15 D(8,1,6,5) -70.1558 -60.181 -77.8183 -DE/DX = 0.0 ! ! D16 D(8,1,6,15) 51.9398 58.8978 45.1282 -DE/DX = 0.0 ! ! D17 D(8,1,6,16) 167.1526 -179.0925 162.0027 -DE/DX = 0.0 ! ! D18 D(2,1,8,15) -122.3142 -94.137 -143.0905 -DE/DX = 0.0 ! ! D19 D(7,1,8,15) 81.6673 85.863 99.0458 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) 0.0002 0.0 -1.7176 -DE/DX = 0.0 ! ! D21 D(1,2,3,10) 166.6327 180.0 178.559 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -166.6385 180.0 178.559 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -0.006 0.0 -1.1644 -DE/DX = 0.0 ! ! D24 D(16,2,3,4) -59.7246 -84.6054 -31.1389 -DE/DX = 0.0 ! ! D25 D(16,2,3,10) 106.9079 95.3946 149.1377 -DE/DX = 0.0 ! ! D26 D(1,2,16,6) -59.1152 -56.5839 -45.9314 -DE/DX = 0.0 ! ! D27 D(3,2,16,6) 61.484 70.2483 99.8184 -DE/DX = 0.0 ! ! D28 D(9,2,16,6) -177.2206 -174.4427 -124.7037 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 58.7847 64.6905 -13.8199 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) 171.8505 180.0 108.4779 -DE/DX = 0.0 ! ! D31 D(2,3,4,12) -33.3976 0.0 -136.4063 -DE/DX = 0.0 ! ! D32 D(2,3,4,13) 83.017 93.9935 -4.4891 -DE/DX = 0.0 ! ! D33 D(10,3,4,5) -107.7641 -115.3095 165.9099 -DE/DX = 0.0 ! ! D34 D(10,3,4,11) 5.3017 0.0 -71.7924 -DE/DX = 0.0 ! ! D35 D(10,3,4,12) 160.0536 180.0 43.3234 -DE/DX = 0.0 ! ! D36 D(10,3,4,13) -83.5318 -86.0065 175.2407 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -50.5722 -39.4449 44.1411 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) 72.1225 77.6826 167.0876 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) -172.6681 -163.7332 -76.0379 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -175.5375 -161.2374 -77.8183 -DE/DX = 0.0 ! ! D41 D(11,4,5,13) -52.8428 -44.1099 45.1282 -DE/DX = 0.0 ! ! D42 D(11,4,5,14) 62.3666 74.4743 162.0027 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 70.0781 87.3481 166.4958 -DE/DX = 0.0 ! ! D44 D(12,4,5,13) -167.2272 -155.5244 -70.5577 -DE/DX = 0.0 ! ! D45 D(12,4,5,14) -52.0178 -36.9402 46.3168 -DE/DX = 0.0 ! ! D46 D(3,4,12,5) 101.0944 70.9257 123.7267 -DE/DX = 0.0 ! ! D47 D(3,4,12,14) 122.3494 89.8972 103.4197 -DE/DX = 0.0 ! ! D48 D(11,4,12,5) -102.8974 -109.0743 -118.5884 -DE/DX = 0.0 ! ! D49 D(11,4,12,14) -81.6424 -90.1028 -138.8954 -DE/DX = 0.0 ! ! D50 D(13,4,12,5) -5.8452 -11.9133 -26.8513 -DE/DX = 0.0 ! ! D51 D(13,4,12,14) 15.4098 7.0581 -47.1583 -DE/DX = 0.0 ! ! D52 D(3,4,13,5) -111.0111 -98.0074 -18.5179 -DE/DX = 0.0 ! ! D53 D(11,4,13,5) 129.1065 140.6622 -138.2473 -DE/DX = 0.0 ! ! D54 D(12,4,13,5) 13.643 23.5478 116.3167 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 0.0415 -17.613 -60.5217 -DE/DX = 0.0 ! ! D56 D(4,5,6,15) -102.6598 -105.9028 176.8021 -DE/DX = 0.0 ! ! D57 D(4,5,6,16) 103.8289 74.0972 59.7326 -DE/DX = 0.0 ! ! D58 D(12,5,6,15) -77.4651 -75.5216 -173.6289 -DE/DX = 0.0 ! ! D59 D(12,5,6,16) 129.0236 104.4784 69.3016 -DE/DX = 0.0 ! ! D60 D(13,5,6,1) -103.7675 -91.7102 176.8021 -DE/DX = 0.0 ! ! D61 D(13,5,6,15) 153.5313 180.0 54.1259 -DE/DX = 0.0 ! ! D62 D(13,5,6,16) 0.02 0.0 -62.9436 -DE/DX = 0.0 ! ! D63 D(14,5,6,1) 102.7404 88.2898 59.7326 -DE/DX = 0.0 ! ! D64 D(14,5,6,15) 0.0391 0.0 -62.9436 -DE/DX = 0.0 ! ! D65 D(14,5,6,16) -153.4722 180.0 179.9869 -DE/DX = 0.0 ! ! D66 D(6,5,12,4) -116.0806 -102.6171 -19.1013 -DE/DX = 0.0 ! ! D67 D(13,5,12,4) 14.4493 22.285 116.378 -DE/DX = 0.0 ! ! D68 D(6,5,13,4) 113.3946 100.2249 123.1085 -DE/DX = 0.0 ! ! D69 D(12,5,13,4) -6.4174 -11.6018 -26.9291 -DE/DX = 0.0 ! ! D70 D(14,5,13,4) -91.9548 -79.7751 -118.3946 -DE/DX = 0.0 ! ! D71 D(5,6,15,8) 91.4022 83.9645 103.4059 -DE/DX = 0.0 ! ! D72 D(16,6,15,8) -113.8632 -96.0355 -138.0972 -DE/DX = 0.0 ! ! D73 D(5,6,16,2) -86.2737 -82.0695 -88.4357 -DE/DX = 0.0 ! ! D74 D(15,6,16,2) 119.0585 97.9305 151.9976 -DE/DX = 0.0 ! ! D75 D(1,8,15,6) 49.2578 63.7853 29.4982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163804 1.514851 -0.840994 2 6 0 -0.185017 0.752539 0.242626 3 6 0 -0.211452 -0.640002 0.175131 4 6 0 0.110272 -1.306523 -0.977816 5 6 0 2.173441 -0.602902 -1.337223 6 6 0 2.199697 0.771156 -1.271374 7 1 0 0.303570 2.574101 -0.728995 8 1 0 -0.078423 1.198945 -1.835035 9 1 0 -0.230104 1.216041 1.210940 10 1 0 -0.275735 -1.192919 1.094170 11 1 0 0.209679 -2.376174 -0.969169 12 1 0 -0.118231 -0.886973 -1.936127 13 1 0 2.550060 -1.185027 -0.521190 14 1 0 2.193431 -1.090859 -2.293518 15 1 0 2.239380 1.347162 -2.176691 16 1 0 2.597017 1.257919 -0.404290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370047 0.000000 3 C 2.411787 1.394426 0.000000 4 C 2.825197 2.411724 1.370053 0.000000 5 C 2.961378 3.145706 2.824235 2.209282 0.000000 6 C 2.209789 2.824783 3.146010 2.961186 1.375885 7 H 1.074285 2.121521 3.378335 3.893395 3.736269 8 H 1.070789 2.127749 2.727671 2.654769 2.926664 9 H 2.110660 1.074477 2.125593 3.357059 3.946989 10 H 3.357093 2.125597 1.074468 2.110695 3.501179 11 H 3.893406 3.378324 2.121572 1.074295 2.671390 12 H 2.654735 2.727530 2.127697 1.070791 2.385612 13 H 3.617435 3.437764 2.899632 2.485123 1.070804 14 H 3.608176 3.935372 3.475768 2.473284 1.073780 15 H 2.473908 3.476258 3.935285 3.607277 2.124101 16 H 2.485407 2.900624 3.438797 3.617899 2.124249 6 7 8 9 10 6 C 0.000000 7 H 2.672094 0.000000 8 H 2.385487 1.805630 0.000000 9 H 3.501963 2.427443 3.049798 0.000000 10 H 3.947297 4.224922 3.786844 2.412221 0.000000 11 H 3.735932 4.956987 3.689743 4.224961 2.427567 12 H 2.926444 3.689731 2.088745 3.786716 3.049771 13 H 2.124190 4.384170 3.783971 4.061370 3.254930 14 H 2.124127 4.410356 3.258025 4.845259 4.193283 15 H 1.073759 2.710824 2.347533 4.194233 4.845240 16 H 1.070811 2.664145 3.034549 3.256276 4.062596 11 12 13 14 15 11 H 0.000000 12 H 1.805617 0.000000 13 H 2.664001 3.034907 0.000000 14 H 2.709467 2.347994 1.810304 0.000000 15 H 4.409198 3.256925 3.041248 2.441251 0.000000 16 H 4.384644 3.784132 2.446192 3.041187 1.810325 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 0.428311 1.412634 0.493654 2 6 0 1.294229 0.696866 -0.290496 3 6 0 1.293824 -0.697560 -0.290366 4 6 0 0.427431 -1.412563 0.493967 5 6 0 -1.529759 -0.687676 -0.230511 6 6 0 -1.529895 0.688208 -0.230088 7 1 0 0.357650 2.478532 0.379830 8 1 0 0.123658 1.044625 1.451958 9 1 0 1.830108 1.205529 -1.070622 10 1 0 1.829318 -1.206692 -1.070438 11 1 0 0.356018 -2.478455 0.380455 12 1 0 0.123238 -1.044120 1.452252 13 1 0 -1.424547 -1.222493 -1.152207 14 1 0 -2.037735 -1.220662 0.551083 15 1 0 -2.037437 1.220588 0.552173 16 1 0 -1.425114 1.223699 -1.151449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6235528 2.3541089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16237 -11.16214 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09749 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79318 -0.71237 -0.67577 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50040 -0.48108 Alpha occ. eigenvalues -- -0.47755 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26624 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32850 0.33400 0.33555 0.35651 0.39613 Alpha virt. eigenvalues -- 0.39624 0.43797 0.44672 0.49572 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66365 0.83943 0.88183 0.92844 Alpha virt. eigenvalues -- 0.97469 1.00371 1.00719 1.02724 1.06610 Alpha virt. eigenvalues -- 1.08580 1.08645 1.10658 1.12707 1.18700 Alpha virt. eigenvalues -- 1.20802 1.30189 1.31988 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37290 1.38083 1.39953 1.42613 1.44076 Alpha virt. eigenvalues -- 1.47232 1.52588 1.57265 1.63102 1.67546 Alpha virt. eigenvalues -- 1.78629 1.88026 1.92914 2.21325 2.29854 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307804 0.464780 -0.101904 -0.029663 -0.016147 0.057277 2 C 0.464780 5.237677 0.426775 -0.101930 -0.023487 -0.028610 3 C -0.101904 0.426775 5.237717 0.464753 -0.028677 -0.023482 4 C -0.029663 -0.101930 0.464753 5.307984 0.057260 -0.016167 5 C -0.016147 -0.023487 -0.028677 0.057260 5.343545 0.439364 6 C 0.057277 -0.028610 -0.023482 -0.016167 0.439364 5.343426 7 H 0.391031 -0.046119 0.003348 0.000194 0.000407 -0.005130 8 H 0.400310 -0.053633 0.000360 -0.000042 -0.004671 -0.018154 9 H -0.039001 0.406089 -0.038928 0.002420 -0.000030 0.000679 10 H 0.002419 -0.038926 0.406089 -0.038997 0.000680 -0.000030 11 H 0.000194 0.003349 -0.046110 0.391021 -0.005143 0.000408 12 H -0.000042 0.000357 -0.053639 0.400313 -0.018166 -0.004675 13 H 0.000840 0.000716 -0.003426 -0.010055 0.396602 -0.046126 14 H 0.001091 0.000116 0.000490 -0.010800 0.392409 -0.049521 15 H -0.010774 0.000491 0.000116 0.001090 -0.049535 0.392409 16 H -0.010036 -0.003421 0.000713 0.000840 -0.046124 0.396611 7 8 9 10 11 12 1 C 0.391031 0.400310 -0.039001 0.002419 0.000194 -0.000042 2 C -0.046119 -0.053633 0.406089 -0.038926 0.003349 0.000357 3 C 0.003348 0.000360 -0.038928 0.406089 -0.046110 -0.053639 4 C 0.000194 -0.000042 0.002420 -0.038997 0.391021 0.400313 5 C 0.000407 -0.004671 -0.000030 0.000680 -0.005143 -0.018166 6 C -0.005130 -0.018154 0.000679 -0.000030 0.000408 -0.004675 7 H 0.470357 -0.024176 -0.002547 -0.000044 -0.000001 -0.000035 8 H -0.024176 0.464878 0.001903 0.000042 -0.000035 0.004260 9 H -0.002547 0.001903 0.451191 -0.001635 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001635 0.451181 -0.002547 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002547 0.470353 -0.024177 12 H -0.000035 0.004260 0.000042 0.001903 -0.024177 0.464889 13 H -0.000011 0.000012 0.000006 0.000067 -0.000222 0.000590 14 H -0.000009 0.000160 0.000001 -0.000007 -0.000034 -0.001614 15 H -0.000034 -0.001611 -0.000006 0.000001 -0.000009 0.000160 16 H -0.000222 0.000588 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000840 0.001091 -0.010774 -0.010036 2 C 0.000716 0.000116 0.000491 -0.003421 3 C -0.003426 0.000490 0.000116 0.000713 4 C -0.010055 -0.010800 0.001090 0.000840 5 C 0.396602 0.392409 -0.049535 -0.046124 6 C -0.046126 -0.049521 0.392409 0.396611 7 H -0.000011 -0.000009 -0.000034 -0.000222 8 H 0.000012 0.000160 -0.001611 0.000588 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000067 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000590 -0.001614 0.000160 0.000012 13 H 0.461758 -0.024586 0.002165 -0.002517 14 H -0.024586 0.478638 -0.002420 0.002164 15 H 0.002165 -0.002420 0.478671 -0.024587 16 H -0.002517 0.002164 -0.024587 0.461724 Mulliken charges: 1 1 C -0.418181 2 C -0.244225 3 C -0.244197 4 C -0.418222 5 C -0.438287 6 C -0.438279 7 H 0.212988 8 H 0.229808 9 H 0.219794 10 H 0.219797 11 H 0.213008 12 H 0.229823 13 H 0.224187 14 H 0.213923 15 H 0.213871 16 H 0.224192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024615 2 C -0.024431 3 C -0.024400 4 C 0.024608 5 C -0.000178 6 C -0.000215 Electronic spatial extent (au): = 597.3052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5727 Y= -0.0004 Z= 0.0642 Tot= 0.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4334 YY= -35.8801 ZZ= -37.4494 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8458 YY= 2.7075 ZZ= 1.1383 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= 0.0002 ZZZ= 0.4246 XYY= -1.5846 XXY= -0.0004 XXZ= -2.5001 XZZ= -1.1486 YZZ= 0.0005 YYZ= -1.1590 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2448 YYYY= -301.9052 ZZZZ= -99.5197 XXXY= 0.0087 XXXZ= -20.6113 YYYX= 0.0114 YYYZ= -0.0022 ZZZX= -4.3597 ZZZY= 0.0034 XXYY= -119.2060 XXZZ= -80.2041 YYZZ= -69.6700 XXYZ= -0.0014 YYXZ= -5.4916 ZZXY= -0.0032 N-N= 2.275456671592D+02 E-N=-9.933914403218D+02 KE= 2.311837281632D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|SL4911|29-Nov-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||DA_TS_2||0,1|C,0.163804 1943,1.5148510985,-0.8409940728|C,-0.1850170403,0.7525386376,0.2426256 501|C,-0.2114519359,-0.640001786,0.1751309458|C,0.1102716041,-1.306523 3398,-0.9778164234|C,2.1734412634,-0.6029016076,-1.3372225848|C,2.1996 970253,0.7711556571,-1.271373692|H,0.3035697181,2.5741009898,-0.728994 6319|H,-0.0784232588,1.1989446971,-1.8350350671|H,-0.2301044356,1.2160 413987,1.2109403476|H,-0.2757351471,-1.1929193798,1.0941695677|H,0.209 678704,-2.3761741742,-0.9691687281|H,-0.1182307874,-0.8869730571,-1.93 6126642|H,2.5500602977,-1.1850274657,-0.5211898935|H,2.1934307704,-1.0 908586021,-2.2935180694|H,2.2393800805,1.3471619892,-2.1766912752|H,2. 5970166674,1.2579185444,-0.4042895208||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.6032084|RMSD=6.804e-009|RMSF=1.770e-005|Dipole=0.1797007,0 .0030783,-0.1382449|Quadrupole=-3.9255614,2.0116111,1.9139503,0.085386 2,0.5648427,-0.0056799|PG=C01 [X(C6H10)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:21:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2.chk" ------- DA_TS_2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1638041943,1.5148510985,-0.8409940728 C,0,-0.1850170403,0.7525386376,0.2426256501 C,0,-0.2114519359,-0.640001786,0.1751309458 C,0,0.1102716041,-1.3065233398,-0.9778164234 C,0,2.1734412634,-0.6029016076,-1.3372225848 C,0,2.1996970253,0.7711556571,-1.271373692 H,0,0.3035697181,2.5741009898,-0.7289946319 H,0,-0.0784232588,1.1989446971,-1.8350350671 H,0,-0.2301044356,1.2160413987,1.2109403476 H,0,-0.2757351471,-1.1929193798,1.0941695677 H,0,0.209678704,-2.3761741742,-0.9691687281 H,0,-0.1182307874,-0.8869730571,-1.936126642 H,0,2.5500602977,-1.1850274657,-0.5211898935 H,0,2.1934307704,-1.0908586021,-2.2935180694 H,0,2.2393800805,1.3471619892,-2.1766912752 H,0,2.5970166674,1.2579185444,-0.4042895208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.9006 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.2093 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.4851 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3856 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(8,15) 2.3475 calculate D2E/DX2 analytically ! ! R21 R(12,14) 2.348 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.6161 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9531 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 120.8303 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 103.4312 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 85.8897 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.652 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4802 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 118.9109 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 58.8326 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 118.2694 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 100.4503 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 99.5599 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.4744 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 118.2704 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 118.9144 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 101.6104 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 119.9567 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 120.8245 calculate D2E/DX2 analytically ! ! A19 A(3,4,13) 92.9882 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 103.4151 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 85.9231 calculate D2E/DX2 analytically ! ! A22 A(11,4,12) 114.6497 calculate D2E/DX2 analytically ! ! A23 A(11,4,13) 87.4985 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 110.7806 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.1533 calculate D2E/DX2 analytically ! ! A26 A(4,5,13) 91.796 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 91.0049 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 98.5843 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 119.982 calculate D2E/DX2 analytically ! ! A30 A(6,5,14) 119.7419 calculate D2E/DX2 analytically ! ! A31 A(12,5,13) 117.6746 calculate D2E/DX2 analytically ! ! A32 A(13,5,14) 115.1572 calculate D2E/DX2 analytically ! ! A33 A(1,6,5) 109.1377 calculate D2E/DX2 analytically ! ! A34 A(1,6,15) 91.0154 calculate D2E/DX2 analytically ! ! A35 A(1,6,16) 91.7854 calculate D2E/DX2 analytically ! ! A36 A(5,6,15) 119.741 calculate D2E/DX2 analytically ! ! A37 A(5,6,16) 119.9871 calculate D2E/DX2 analytically ! ! A38 A(15,6,16) 115.1605 calculate D2E/DX2 analytically ! ! A39 A(1,8,15) 83.8651 calculate D2E/DX2 analytically ! ! A40 A(4,12,5) 67.4795 calculate D2E/DX2 analytically ! ! A41 A(4,12,14) 83.8061 calculate D2E/DX2 analytically ! ! A42 A(4,13,5) 62.6936 calculate D2E/DX2 analytically ! ! A43 A(6,15,8) 78.8682 calculate D2E/DX2 analytically ! ! A44 A(2,16,6) 75.2571 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.7628 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 107.7926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.851 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -5.2957 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,16) -88.8469 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) 33.3846 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,9) -160.0601 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,16) 116.3888 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 50.494 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,15) 172.5896 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -72.1975 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 175.4646 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,15) -62.4398 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,16) 52.773 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,5) -70.1558 calculate D2E/DX2 analytically ! ! D16 D(8,1,6,15) 51.9398 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,16) 167.1526 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,15) -122.3142 calculate D2E/DX2 analytically ! ! D19 D(7,1,8,15) 81.6673 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,10) 166.6327 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -166.6385 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) -0.006 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,4) -59.7246 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,10) 106.9079 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,6) -59.1152 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,6) 61.484 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,6) -177.2206 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 58.7847 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) 171.8505 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,12) -33.3976 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,13) 83.017 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,5) -107.7641 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,11) 5.3017 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,12) 160.0536 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,13) -83.5318 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -50.5722 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,13) 72.1225 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,14) -172.6681 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -175.5375 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,13) -52.8428 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,14) 62.3666 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 70.0781 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,13) -167.2272 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,14) -52.0178 calculate D2E/DX2 analytically ! ! D46 D(3,4,12,5) 101.0944 calculate D2E/DX2 analytically ! ! D47 D(3,4,12,14) 122.3494 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,5) -102.8974 calculate D2E/DX2 analytically ! ! D49 D(11,4,12,14) -81.6424 calculate D2E/DX2 analytically ! ! D50 D(13,4,12,5) -5.8452 calculate D2E/DX2 analytically ! ! D51 D(13,4,12,14) 15.4098 calculate D2E/DX2 analytically ! ! D52 D(3,4,13,5) -111.0111 calculate D2E/DX2 analytically ! ! D53 D(11,4,13,5) 129.1065 calculate D2E/DX2 analytically ! ! D54 D(12,4,13,5) 13.643 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 0.0415 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,15) -102.6598 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,16) 103.8289 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,15) -77.4651 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,16) 129.0236 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,1) -103.7675 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,15) 153.5313 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,16) 0.02 calculate D2E/DX2 analytically ! ! D63 D(14,5,6,1) 102.7404 calculate D2E/DX2 analytically ! ! D64 D(14,5,6,15) 0.0391 calculate D2E/DX2 analytically ! ! D65 D(14,5,6,16) -153.4722 calculate D2E/DX2 analytically ! ! D66 D(6,5,12,4) -116.0806 calculate D2E/DX2 analytically ! ! D67 D(13,5,12,4) 14.4493 calculate D2E/DX2 analytically ! ! D68 D(6,5,13,4) 113.3946 calculate D2E/DX2 analytically ! ! D69 D(12,5,13,4) -6.4174 calculate D2E/DX2 analytically ! ! D70 D(14,5,13,4) -91.9548 calculate D2E/DX2 analytically ! ! D71 D(5,6,15,8) 91.4022 calculate D2E/DX2 analytically ! ! D72 D(16,6,15,8) -113.8632 calculate D2E/DX2 analytically ! ! D73 D(5,6,16,2) -86.2737 calculate D2E/DX2 analytically ! ! D74 D(15,6,16,2) 119.0585 calculate D2E/DX2 analytically ! ! D75 D(1,8,15,6) 49.2578 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 0.163804 1.514851 -0.840994 2 6 0 -0.185017 0.752539 0.242626 3 6 0 -0.211452 -0.640002 0.175131 4 6 0 0.110272 -1.306523 -0.977816 5 6 0 2.173441 -0.602902 -1.337223 6 6 0 2.199697 0.771156 -1.271374 7 1 0 0.303570 2.574101 -0.728995 8 1 0 -0.078423 1.198945 -1.835035 9 1 0 -0.230104 1.216041 1.210940 10 1 0 -0.275735 -1.192919 1.094170 11 1 0 0.209679 -2.376174 -0.969169 12 1 0 -0.118231 -0.886973 -1.936127 13 1 0 2.550060 -1.185027 -0.521190 14 1 0 2.193431 -1.090859 -2.293518 15 1 0 2.239380 1.347162 -2.176691 16 1 0 2.597017 1.257919 -0.404290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370047 0.000000 3 C 2.411787 1.394426 0.000000 4 C 2.825197 2.411724 1.370053 0.000000 5 C 2.961378 3.145706 2.824235 2.209282 0.000000 6 C 2.209789 2.824783 3.146010 2.961186 1.375885 7 H 1.074285 2.121521 3.378335 3.893395 3.736269 8 H 1.070789 2.127749 2.727671 2.654769 2.926664 9 H 2.110660 1.074477 2.125593 3.357059 3.946989 10 H 3.357093 2.125597 1.074468 2.110695 3.501179 11 H 3.893406 3.378324 2.121572 1.074295 2.671390 12 H 2.654735 2.727530 2.127697 1.070791 2.385612 13 H 3.617435 3.437764 2.899632 2.485123 1.070804 14 H 3.608176 3.935372 3.475768 2.473284 1.073780 15 H 2.473908 3.476258 3.935285 3.607277 2.124101 16 H 2.485407 2.900624 3.438797 3.617899 2.124249 6 7 8 9 10 6 C 0.000000 7 H 2.672094 0.000000 8 H 2.385487 1.805630 0.000000 9 H 3.501963 2.427443 3.049798 0.000000 10 H 3.947297 4.224922 3.786844 2.412221 0.000000 11 H 3.735932 4.956987 3.689743 4.224961 2.427567 12 H 2.926444 3.689731 2.088745 3.786716 3.049771 13 H 2.124190 4.384170 3.783971 4.061370 3.254930 14 H 2.124127 4.410356 3.258025 4.845259 4.193283 15 H 1.073759 2.710824 2.347533 4.194233 4.845240 16 H 1.070811 2.664145 3.034549 3.256276 4.062596 11 12 13 14 15 11 H 0.000000 12 H 1.805617 0.000000 13 H 2.664001 3.034907 0.000000 14 H 2.709467 2.347994 1.810304 0.000000 15 H 4.409198 3.256925 3.041248 2.441251 0.000000 16 H 4.384644 3.784132 2.446192 3.041187 1.810325 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 0.428311 1.412634 0.493654 2 6 0 1.294229 0.696866 -0.290496 3 6 0 1.293824 -0.697560 -0.290366 4 6 0 0.427431 -1.412563 0.493967 5 6 0 -1.529759 -0.687676 -0.230511 6 6 0 -1.529895 0.688208 -0.230088 7 1 0 0.357650 2.478532 0.379830 8 1 0 0.123658 1.044625 1.451958 9 1 0 1.830108 1.205529 -1.070622 10 1 0 1.829318 -1.206692 -1.070438 11 1 0 0.356018 -2.478455 0.380455 12 1 0 0.123238 -1.044120 1.452252 13 1 0 -1.424547 -1.222493 -1.152207 14 1 0 -2.037735 -1.220662 0.551083 15 1 0 -2.037437 1.220588 0.552173 16 1 0 -1.425114 1.223699 -1.151449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6235528 2.3541089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5456671592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208443 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.01D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 4.05D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D-09 1.27D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-10 2.23D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-12 3.32D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.37D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 33 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16237 -11.16214 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09749 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79318 -0.71237 -0.67577 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50040 -0.48108 Alpha occ. eigenvalues -- -0.47755 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26624 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32850 0.33400 0.33555 0.35651 0.39613 Alpha virt. eigenvalues -- 0.39624 0.43797 0.44672 0.49572 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66365 0.83943 0.88183 0.92844 Alpha virt. eigenvalues -- 0.97469 1.00371 1.00719 1.02724 1.06610 Alpha virt. eigenvalues -- 1.08580 1.08645 1.10658 1.12707 1.18700 Alpha virt. eigenvalues -- 1.20802 1.30189 1.31988 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37290 1.38083 1.39953 1.42612 1.44076 Alpha virt. eigenvalues -- 1.47232 1.52588 1.57265 1.63102 1.67546 Alpha virt. eigenvalues -- 1.78629 1.88026 1.92914 2.21325 2.29854 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307804 0.464780 -0.101904 -0.029663 -0.016147 0.057277 2 C 0.464780 5.237677 0.426775 -0.101930 -0.023487 -0.028610 3 C -0.101904 0.426775 5.237717 0.464753 -0.028677 -0.023482 4 C -0.029663 -0.101930 0.464753 5.307984 0.057260 -0.016167 5 C -0.016147 -0.023487 -0.028677 0.057260 5.343545 0.439364 6 C 0.057277 -0.028610 -0.023482 -0.016167 0.439364 5.343426 7 H 0.391031 -0.046119 0.003348 0.000194 0.000407 -0.005130 8 H 0.400310 -0.053633 0.000360 -0.000042 -0.004671 -0.018154 9 H -0.039001 0.406089 -0.038928 0.002420 -0.000030 0.000679 10 H 0.002419 -0.038926 0.406089 -0.038997 0.000680 -0.000030 11 H 0.000194 0.003349 -0.046110 0.391021 -0.005143 0.000408 12 H -0.000042 0.000357 -0.053639 0.400313 -0.018166 -0.004675 13 H 0.000840 0.000716 -0.003426 -0.010055 0.396602 -0.046126 14 H 0.001091 0.000116 0.000490 -0.010800 0.392409 -0.049521 15 H -0.010774 0.000491 0.000116 0.001090 -0.049535 0.392409 16 H -0.010036 -0.003421 0.000713 0.000840 -0.046124 0.396611 7 8 9 10 11 12 1 C 0.391031 0.400310 -0.039001 0.002419 0.000194 -0.000042 2 C -0.046119 -0.053633 0.406089 -0.038926 0.003349 0.000357 3 C 0.003348 0.000360 -0.038928 0.406089 -0.046110 -0.053639 4 C 0.000194 -0.000042 0.002420 -0.038997 0.391021 0.400313 5 C 0.000407 -0.004671 -0.000030 0.000680 -0.005143 -0.018166 6 C -0.005130 -0.018154 0.000679 -0.000030 0.000408 -0.004675 7 H 0.470357 -0.024176 -0.002547 -0.000044 -0.000001 -0.000035 8 H -0.024176 0.464878 0.001903 0.000042 -0.000035 0.004260 9 H -0.002547 0.001903 0.451191 -0.001635 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001635 0.451181 -0.002547 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002547 0.470353 -0.024177 12 H -0.000035 0.004260 0.000042 0.001903 -0.024177 0.464889 13 H -0.000011 0.000012 0.000006 0.000067 -0.000222 0.000590 14 H -0.000009 0.000160 0.000001 -0.000007 -0.000034 -0.001614 15 H -0.000034 -0.001611 -0.000006 0.000001 -0.000009 0.000160 16 H -0.000222 0.000588 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000840 0.001091 -0.010774 -0.010036 2 C 0.000716 0.000116 0.000491 -0.003421 3 C -0.003426 0.000490 0.000116 0.000713 4 C -0.010055 -0.010800 0.001090 0.000840 5 C 0.396602 0.392409 -0.049535 -0.046124 6 C -0.046126 -0.049521 0.392409 0.396611 7 H -0.000011 -0.000009 -0.000034 -0.000222 8 H 0.000012 0.000160 -0.001611 0.000588 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000067 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000590 -0.001614 0.000160 0.000012 13 H 0.461758 -0.024586 0.002165 -0.002517 14 H -0.024586 0.478638 -0.002420 0.002164 15 H 0.002165 -0.002420 0.478671 -0.024587 16 H -0.002517 0.002164 -0.024587 0.461724 Mulliken charges: 1 1 C -0.418181 2 C -0.244225 3 C -0.244197 4 C -0.418222 5 C -0.438287 6 C -0.438279 7 H 0.212988 8 H 0.229808 9 H 0.219794 10 H 0.219797 11 H 0.213008 12 H 0.229823 13 H 0.224187 14 H 0.213923 15 H 0.213871 16 H 0.224192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024615 2 C -0.024431 3 C -0.024400 4 C 0.024608 5 C -0.000178 6 C -0.000215 APT charges: 1 1 C 0.065703 2 C -0.109036 3 C -0.109216 4 C 0.065807 5 C -0.047908 6 C -0.047948 7 H 0.016351 8 H 0.012569 9 H 0.029464 10 H 0.029488 11 H 0.016375 12 H 0.012536 13 H 0.009057 14 H 0.023857 15 H 0.023772 16 H 0.009127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094624 2 C -0.079572 3 C -0.079727 4 C 0.094718 5 C -0.014994 6 C -0.015049 Electronic spatial extent (au): = 597.3052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5727 Y= -0.0004 Z= 0.0642 Tot= 0.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4334 YY= -35.8801 ZZ= -37.4494 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8458 YY= 2.7075 ZZ= 1.1383 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= 0.0002 ZZZ= 0.4246 XYY= -1.5846 XXY= -0.0004 XXZ= -2.5001 XZZ= -1.1486 YZZ= 0.0005 YYZ= -1.1590 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2448 YYYY= -301.9052 ZZZZ= -99.5197 XXXY= 0.0087 XXXZ= -20.6113 YYYX= 0.0114 YYYZ= -0.0022 ZZZX= -4.3597 ZZZY= 0.0034 XXYY= -119.2060 XXZZ= -80.2041 YYZZ= -69.6700 XXYZ= -0.0014 YYXZ= -5.4916 ZZXY= -0.0032 N-N= 2.275456671592D+02 E-N=-9.933914406145D+02 KE= 2.311837282620D+02 Exact polarizability: 65.885 0.000 73.840 -7.838 0.002 45.328 Approx polarizability: 63.480 -0.004 72.915 -9.105 0.003 42.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.6642 -1.6430 -0.0005 -0.0003 -0.0003 4.1762 Low frequencies --- 4.8207 166.5082 284.3618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8772643 2.3436479 1.2185593 Diagonal vibrational hyperpolarizability: -62.7758224 0.0037782 4.2314222 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.6642 166.5081 284.3618 Red. masses -- 7.0046 2.0104 4.4036 Frc consts -- 2.7659 0.0328 0.2098 IR Inten -- 9.2660 0.6932 1.1436 Raman Activ -- 185.7928 0.1512 5.9147 Depolar (P) -- 0.4423 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 6 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 7 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 8 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 9 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.12 10 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 11 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 12 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.3660 426.6824 476.3680 Red. masses -- 2.7552 2.5595 2.6386 Frc consts -- 0.1708 0.2745 0.3528 IR Inten -- 0.5638 0.2493 2.9895 Raman Activ -- 10.2429 8.2834 7.1059 Depolar (P) -- 0.6204 0.7174 0.7500 Depolar (U) -- 0.7657 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 -0.04 -0.03 -0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 -0.05 0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 -0.05 -0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 0.04 -0.03 0.03 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 0.08 0.06 6 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 0.08 -0.06 7 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 0.14 -0.01 0.05 8 1 -0.13 0.14 -0.15 0.00 0.47 0.06 -0.30 -0.05 -0.13 9 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 0.21 -0.02 0.21 10 1 0.37 0.03 0.22 -0.16 0.12 -0.07 -0.21 -0.02 -0.21 11 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 -0.14 -0.01 -0.05 12 1 -0.13 -0.14 -0.15 0.00 -0.47 0.06 0.30 -0.06 0.13 13 1 -0.27 0.00 0.05 0.09 0.01 0.01 0.33 0.07 0.09 14 1 0.00 0.00 0.15 0.05 0.01 -0.01 0.29 0.01 0.05 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 -0.29 0.01 -0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 -0.33 0.07 -0.09 7 8 9 A A A Frequencies -- 567.4721 668.8319 730.6586 Red. masses -- 2.6445 2.0082 1.1031 Frc consts -- 0.5017 0.5293 0.3470 IR Inten -- 0.5544 0.2292 4.0890 Raman Activ -- 6.4947 1.1972 15.1165 Depolar (P) -- 0.7500 0.7500 0.6004 Depolar (U) -- 0.8571 0.8571 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 6 -0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 6 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 7 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 8 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 9 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 10 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 11 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 12 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5588 867.7445 896.4211 Red. masses -- 1.2068 1.2979 1.4424 Frc consts -- 0.4433 0.5758 0.6829 IR Inten -- 45.8136 0.7176 1.1248 Raman Activ -- 9.6738 107.6793 4.5469 Depolar (P) -- 0.6666 0.2146 0.7500 Depolar (U) -- 0.8000 0.3534 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 0.06 0.01 0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 6 0.06 -0.01 0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 6 -0.01 0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 5 6 -0.01 0.01 -0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 6 6 -0.01 -0.01 -0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 7 1 -0.36 -0.11 -0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 8 1 0.14 0.09 0.11 0.32 0.17 0.21 0.29 0.13 0.18 9 1 -0.37 -0.04 -0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 10 1 -0.37 0.04 -0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 11 1 -0.36 0.11 -0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 12 1 0.14 -0.09 0.11 0.32 -0.17 0.21 -0.29 0.13 -0.18 13 1 0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 14 1 0.06 -0.01 0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 15 1 0.06 0.01 0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 16 1 0.02 0.00 0.00 -0.38 0.06 -0.09 0.01 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.6221 1045.2435 1090.2862 Red. masses -- 1.0261 1.7385 1.2145 Frc consts -- 0.5649 1.1191 0.8506 IR Inten -- 0.4544 16.8551 18.7972 Raman Activ -- 7.3448 11.3208 6.4958 Depolar (P) -- 0.6263 0.0496 0.1020 Depolar (U) -- 0.7702 0.0945 0.1851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 6 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 7 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.39 0.03 0.18 8 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 9 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 10 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 11 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 12 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 15 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.08 -0.03 -0.02 16 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1098.0637 1115.8531 1145.9427 Red. masses -- 1.1649 1.1512 1.2012 Frc consts -- 0.8276 0.8445 0.9294 IR Inten -- 16.0080 0.6153 12.5457 Raman Activ -- 1.8840 0.4087 0.8722 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 2 6 -0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 3 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 4 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 5 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 6 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 7 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 8 1 -0.30 -0.07 -0.14 0.06 0.00 0.02 0.20 0.09 0.13 9 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 10 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 11 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 12 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 13 1 -0.12 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 14 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 0.13 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.3081 1176.6118 1213.3360 Red. masses -- 1.2962 1.1957 1.4726 Frc consts -- 1.0567 0.9753 1.2773 IR Inten -- 6.8603 52.9292 1.0120 Raman Activ -- 0.8228 1.2355 12.8688 Depolar (P) -- 0.7062 0.5520 0.1323 Depolar (U) -- 0.8278 0.7114 0.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.05 0.03 -0.01 0.03 -0.07 0.01 0.04 2 6 -0.01 -0.01 -0.03 0.01 0.02 -0.02 0.07 0.08 -0.05 3 6 0.01 -0.02 0.01 0.00 -0.01 -0.03 0.07 -0.08 -0.05 4 6 -0.04 0.02 -0.02 0.07 0.00 0.05 -0.07 -0.01 0.04 5 6 -0.06 0.02 -0.02 0.07 0.00 0.03 -0.02 -0.01 -0.01 6 6 0.09 0.02 0.04 0.02 -0.02 0.01 -0.02 0.01 -0.01 7 1 -0.31 -0.04 -0.16 -0.04 -0.03 -0.13 0.28 0.04 -0.01 8 1 -0.52 -0.07 -0.19 -0.28 0.05 -0.05 -0.17 0.26 0.11 9 1 -0.04 0.02 -0.03 -0.04 0.14 0.03 -0.17 0.46 0.02 10 1 0.01 -0.08 0.04 -0.06 -0.12 0.01 -0.17 -0.46 0.02 11 1 0.21 -0.01 0.03 -0.21 0.05 -0.20 0.28 -0.04 -0.01 12 1 0.22 -0.09 0.11 -0.53 0.00 -0.15 -0.17 -0.26 0.11 13 1 0.13 -0.02 0.03 -0.38 0.16 -0.12 0.12 -0.06 0.05 14 1 0.20 -0.06 0.08 -0.36 0.13 -0.15 0.14 -0.06 0.06 15 1 -0.40 -0.14 -0.16 -0.16 -0.07 -0.07 0.14 0.06 0.06 16 1 -0.35 -0.12 -0.10 -0.21 -0.11 -0.07 0.12 0.06 0.04 22 23 24 A A A Frequencies -- 1230.9456 1349.8691 1387.0578 Red. masses -- 1.5184 1.8532 1.5037 Frc consts -- 1.3555 1.9896 1.7045 IR Inten -- 0.4091 0.6862 0.0018 Raman Activ -- 5.5487 41.3761 1.6444 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 0.05 0.01 -0.06 2 6 0.01 0.08 -0.03 -0.02 0.05 0.03 -0.04 -0.01 0.06 3 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 0.04 -0.01 -0.06 4 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 -0.05 0.01 0.06 5 6 -0.01 0.00 -0.01 0.02 0.18 0.00 0.03 0.00 -0.10 6 6 0.01 0.00 0.01 0.02 -0.18 0.00 -0.03 0.00 0.10 7 1 0.39 -0.13 -0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 8 1 -0.21 0.18 0.01 0.32 -0.01 0.07 0.17 -0.21 -0.11 9 1 -0.15 0.34 0.03 -0.06 0.20 0.11 -0.15 0.24 0.16 10 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 0.15 0.24 -0.16 11 1 -0.39 -0.13 0.31 0.15 0.00 0.03 0.06 0.00 0.02 12 1 0.21 0.18 -0.01 0.32 0.01 0.07 -0.17 -0.21 0.11 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 0.10 -0.36 0.12 14 1 0.04 -0.01 0.02 -0.11 0.35 0.02 -0.08 0.34 0.07 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 0.08 0.34 -0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 -0.10 -0.36 -0.12 25 26 27 A A A Frequencies -- 1401.4017 1438.6692 1597.4872 Red. masses -- 1.4775 1.5596 1.2300 Frc consts -- 1.7096 1.9018 1.8494 IR Inten -- 0.0232 0.4899 2.9580 Raman Activ -- 4.8309 5.4869 5.3707 Depolar (P) -- 0.7500 0.3053 0.7500 Depolar (U) -- 0.8571 0.4678 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 7 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 8 1 0.21 -0.21 -0.11 0.22 -0.21 -0.10 0.10 -0.34 -0.09 9 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 10 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 11 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 12 1 -0.21 -0.21 0.11 0.22 0.21 -0.10 -0.10 -0.34 0.09 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 15 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1899 1634.1788 1690.4541 Red. masses -- 1.1065 1.8249 1.2487 Frc consts -- 1.7389 2.8713 2.1023 IR Inten -- 2.7749 7.5370 3.7110 Raman Activ -- 4.4756 11.7768 12.2374 Depolar (P) -- 0.7500 0.4579 0.5176 Depolar (U) -- 0.8571 0.6281 0.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.01 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 7 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 8 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 9 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 10 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 11 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 12 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 13 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 14 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 15 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 0.02 -0.25 0.25 16 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 31 32 33 A A A Frequencies -- 1724.7693 1736.2727 3315.5894 Red. masses -- 1.8406 2.0125 1.0593 Frc consts -- 3.2260 3.5746 6.8614 IR Inten -- 2.7386 2.7251 1.9401 Raman Activ -- 16.6315 9.2041 7.5592 Depolar (P) -- 0.7303 0.7500 0.7500 Depolar (U) -- 0.8441 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 2 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 4 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 7 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 -0.02 0.29 -0.04 8 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 9 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 10 1 -0.08 -0.12 0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 11 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 12 1 0.07 0.38 -0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.04 -0.22 -0.22 0.02 0.00 0.01 -0.21 -0.23 0.34 15 1 0.04 0.22 -0.22 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2110 3323.5305 3331.7038 Red. masses -- 1.0708 1.0626 1.0705 Frc consts -- 6.9507 6.9156 7.0008 IR Inten -- 0.8174 11.0758 32.0919 Raman Activ -- 73.3811 76.8924 8.0476 Depolar (P) -- 0.7500 0.5754 0.7495 Depolar (U) -- 0.8571 0.7305 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.21 -0.03 -0.04 0.53 -0.07 -0.03 0.46 -0.06 8 1 -0.02 -0.02 0.05 -0.10 -0.12 0.29 -0.11 -0.13 0.31 9 1 -0.26 -0.25 0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 10 1 0.26 -0.24 -0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 11 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 12 1 0.02 -0.02 -0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 13 1 -0.03 0.11 0.20 -0.01 0.04 0.08 -0.01 0.05 0.10 14 1 0.16 0.17 -0.26 0.06 0.07 -0.11 0.07 0.07 -0.11 15 1 -0.16 0.17 0.26 0.07 -0.07 -0.11 -0.06 0.07 0.10 16 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 37 38 39 A A A Frequencies -- 3334.7259 3348.0653 3395.4228 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9804 7.1995 7.5502 IR Inten -- 12.9543 14.2534 0.4440 Raman Activ -- 128.0952 227.4792 57.9593 Depolar (P) -- 0.0864 0.1186 0.7500 Depolar (U) -- 0.1591 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.02 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.03 0.03 0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.02 5 6 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 6 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.01 -0.13 0.02 -0.01 0.19 -0.02 -0.01 0.14 -0.01 8 1 0.01 0.02 -0.04 -0.07 -0.09 0.21 0.06 0.06 -0.16 9 1 0.06 0.06 -0.09 0.32 0.30 -0.46 0.02 0.02 -0.02 10 1 0.06 -0.06 -0.09 0.32 -0.30 -0.46 -0.02 0.02 0.02 11 1 0.01 0.13 0.01 -0.01 -0.19 -0.02 0.01 0.14 0.01 12 1 0.01 -0.02 -0.04 -0.07 0.09 0.21 -0.06 0.06 0.16 13 1 -0.05 0.19 0.34 0.00 -0.02 -0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 -0.02 -0.02 0.04 0.16 0.17 -0.25 15 1 0.26 -0.27 -0.41 -0.02 0.02 0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.34 0.00 0.02 -0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.2917 3408.9217 3425.4019 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6123 7.6129 7.7079 IR Inten -- 12.8886 4.7623 20.2953 Raman Activ -- 14.1955 80.8665 37.8437 Depolar (P) -- 0.7497 0.7160 0.6931 Depolar (U) -- 0.8569 0.8345 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.05 -0.05 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.05 0.05 0.01 -0.05 -0.04 0.00 0.01 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 0.02 -0.02 0.01 0.06 6 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.06 7 1 0.03 -0.34 0.03 0.03 -0.38 0.04 -0.01 0.08 -0.01 8 1 -0.16 -0.19 0.47 -0.18 -0.20 0.52 0.04 0.05 -0.12 9 1 -0.04 -0.03 0.05 -0.05 -0.05 0.08 0.01 0.01 -0.01 10 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 11 1 -0.03 -0.37 -0.03 0.03 0.36 0.03 -0.01 -0.08 -0.01 12 1 0.17 -0.20 -0.51 -0.16 0.19 0.48 0.04 -0.05 -0.12 13 1 0.02 -0.09 -0.16 0.02 -0.08 -0.13 0.06 -0.29 -0.48 14 1 0.06 0.07 -0.10 0.04 0.04 -0.05 0.18 0.20 -0.28 15 1 -0.07 0.07 0.11 0.03 -0.03 -0.05 0.18 -0.20 -0.28 16 1 -0.02 -0.10 0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.97313 498.05848 766.63454 X 0.99975 0.00006 -0.02223 Y -0.00006 1.00000 0.00001 Z 0.02223 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17390 0.11298 Rotational constants (GHZ): 4.44547 3.62355 2.35411 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.7 (Joules/Mol) 95.29868 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.57 409.13 466.69 613.90 685.39 (Kelvin) 816.46 962.30 1051.25 1136.00 1248.49 1289.75 1390.75 1503.87 1568.68 1579.87 1605.46 1648.75 1692.44 1692.88 1745.72 1771.05 1942.16 1995.66 2016.30 2069.92 2298.42 2349.79 2351.22 2432.18 2481.56 2498.11 4770.39 4775.60 4781.81 4793.57 4797.92 4817.11 4885.25 4903.77 4904.67 4928.38 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122927 Sum of electronic and zero-point Energies= -231.451340 Sum of electronic and thermal Energies= -231.445652 Sum of electronic and thermal Enthalpies= -231.444708 Sum of electronic and thermal Free Energies= -231.480281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.868 21.704 74.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.742 9.200 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.788 1.412 0.870 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286771D-56 -56.542465 -130.193836 Total V=0 0.205056D+14 13.311873 30.651721 Vib (Bot) 0.696159D-69 -69.157291 -159.240548 Vib (Bot) 1 0.121167D+01 0.083385 0.192002 Vib (Bot) 2 0.674552D+00 -0.170985 -0.393707 Vib (Bot) 3 0.578019D+00 -0.238058 -0.548149 Vib (Bot) 4 0.409412D+00 -0.387840 -0.893034 Vib (Bot) 5 0.352179D+00 -0.453237 -1.043617 Vib (Bot) 6 0.271889D+00 -0.565608 -1.302361 Vib (V=0) 0.497790D+01 0.697046 1.605009 Vib (V=0) 1 0.181078D+01 0.257866 0.593759 Vib (V=0) 2 0.133965D+01 0.126993 0.292412 Vib (V=0) 3 0.126427D+01 0.101839 0.234493 Vib (V=0) 4 0.114623D+01 0.059273 0.136482 Vib (V=0) 5 0.111158D+01 0.045941 0.105782 Vib (V=0) 6 0.106914D+01 0.029036 0.066857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140938D+06 5.149029 11.856078 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032207 -0.000014197 -0.000009026 2 6 0.000023830 -0.000009894 0.000004705 3 6 0.000022952 0.000023646 -0.000001801 4 6 0.000024259 -0.000003561 -0.000005435 5 6 -0.000004167 -0.000054603 -0.000028543 6 6 -0.000030269 0.000049025 0.000003613 7 1 -0.000004973 0.000007505 -0.000010045 8 1 -0.000004282 -0.000015117 0.000005722 9 1 0.000004143 -0.000001898 -0.000002277 10 1 0.000001463 -0.000002175 0.000001231 11 1 -0.000012962 -0.000000718 -0.000003641 12 1 0.000009617 0.000016553 0.000000606 13 1 -0.000018442 0.000010697 0.000017985 14 1 -0.000009053 -0.000001382 0.000008858 15 1 0.000004424 0.000010473 -0.000000401 16 1 -0.000038749 -0.000014355 0.000018448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054603 RMS 0.000017699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032746 RMS 0.000006409 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 --- -0.04622 0.00149 0.00602 0.00844 0.00977 Eigenvalues --- 0.01215 0.01314 0.01425 0.01574 0.01648 Eigenvalues --- 0.01984 0.02082 0.02199 0.02304 0.02357 Eigenvalues --- 0.03018 0.03542 0.03769 0.04325 0.04767 Eigenvalues --- 0.05205 0.05886 0.06225 0.07091 0.08841 Eigenvalues --- 0.10510 0.14286 0.15435 0.31134 0.32958 Eigenvalues --- 0.33794 0.34199 0.35560 0.36798 0.38018 Eigenvalues --- 0.39268 0.39329 0.39668 0.39720 0.46697 Eigenvalues --- 0.48333 0.55237 Eigenvectors required to have negative eigenvalues: R2 R10 R13 D61 D65 1 -0.47144 -0.40522 -0.18901 -0.17119 0.16418 D8 R15 D6 R7 D74 1 0.16127 -0.15768 0.14897 -0.14768 0.14736 Angle between quadratic step and forces= 60.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043974 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00000 0.00000 -0.00007 -0.00007 2.58895 R2 4.17590 -0.00002 0.00000 -0.00043 -0.00043 4.17547 R3 2.03010 0.00001 0.00000 0.00001 0.00001 2.03011 R4 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R5 2.63508 -0.00002 0.00000 0.00004 0.00004 2.63512 R6 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03045 R7 5.48138 -0.00003 0.00000 -0.00315 -0.00315 5.47824 R8 2.58902 0.00000 0.00000 -0.00008 -0.00008 2.58895 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 4.17494 -0.00002 0.00000 0.00053 0.00053 4.17547 R11 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R12 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R13 4.69620 -0.00001 0.00000 -0.00062 -0.00062 4.69558 R14 2.60005 0.00003 0.00000 -0.00001 -0.00001 2.60004 R15 4.50815 -0.00001 0.00000 -0.00007 -0.00007 4.50808 R16 2.02353 0.00000 0.00000 -0.00002 -0.00002 2.02351 R17 2.02915 0.00000 0.00000 -0.00003 -0.00003 2.02912 R18 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R19 2.02354 0.00000 0.00000 -0.00003 -0.00003 2.02351 R20 4.43619 0.00000 0.00000 0.00120 0.00120 4.43739 R21 4.43707 -0.00001 0.00000 0.00033 0.00033 4.43740 A1 1.77354 0.00000 0.00000 -0.00037 -0.00037 1.77317 A2 2.09358 0.00000 0.00000 0.00015 0.00015 2.09373 A3 2.10889 0.00000 0.00000 -0.00011 -0.00011 2.10877 A4 1.80521 0.00000 0.00000 -0.00004 -0.00004 1.80517 A5 1.49906 0.00000 0.00000 0.00030 0.00030 1.49935 A6 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A7 2.12023 0.00000 0.00000 -0.00015 -0.00015 2.12008 A8 2.07539 0.00000 0.00000 0.00008 0.00008 2.07547 A9 1.02682 0.00000 0.00000 0.00062 0.00062 1.02745 A10 2.06419 0.00000 0.00000 0.00008 0.00008 2.06427 A11 1.75319 0.00000 0.00000 -0.00003 -0.00003 1.75315 A12 1.73765 0.00000 0.00000 -0.00055 -0.00055 1.73710 A13 2.12013 0.00001 0.00000 -0.00004 -0.00004 2.12008 A14 2.06421 0.00000 0.00000 0.00006 0.00006 2.06427 A15 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A16 1.77344 0.00000 0.00000 -0.00027 -0.00027 1.77317 A17 2.09364 0.00000 0.00000 0.00009 0.00009 2.09373 A18 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10877 A19 1.62295 -0.00001 0.00000 -0.00031 -0.00031 1.62264 A20 1.80493 0.00000 0.00000 0.00024 0.00024 1.80517 A21 1.49964 0.00000 0.00000 -0.00029 -0.00029 1.49935 A22 2.00102 0.00000 0.00000 0.00005 0.00005 2.00107 A23 1.52714 0.00000 0.00000 0.00024 0.00024 1.52738 A24 1.93349 0.00000 0.00000 -0.00020 -0.00020 1.93328 A25 1.90508 -0.00001 0.00000 -0.00020 -0.00020 1.90489 A26 1.60214 0.00000 0.00000 -0.00061 -0.00061 1.60154 A27 1.58833 0.00000 0.00000 0.00021 0.00021 1.58854 A28 1.72062 -0.00001 0.00000 -0.00007 -0.00007 1.72055 A29 2.09408 0.00000 0.00000 -0.00011 -0.00011 2.09397 A30 2.08989 0.00000 0.00000 0.00021 0.00021 2.09010 A31 2.05381 0.00000 0.00000 -0.00059 -0.00059 2.05322 A32 2.00987 0.00000 0.00000 0.00017 0.00017 2.01004 A33 1.90481 0.00000 0.00000 0.00008 0.00008 1.90489 A34 1.58852 0.00000 0.00000 0.00002 0.00002 1.58854 A35 1.60196 0.00000 0.00000 -0.00042 -0.00042 1.60154 A36 2.08987 0.00000 0.00000 0.00023 0.00023 2.09010 A37 2.09417 0.00000 0.00000 -0.00020 -0.00020 2.09397 A38 2.00993 0.00000 0.00000 0.00011 0.00011 2.01004 A39 1.46372 -0.00001 0.00000 -0.00075 -0.00075 1.46298 A40 1.17774 0.00000 0.00000 0.00029 0.00029 1.17803 A41 1.46269 -0.00001 0.00000 0.00028 0.00028 1.46298 A42 1.09421 0.00000 0.00000 0.00054 0.00054 1.09475 A43 1.37651 -0.00001 0.00000 -0.00047 -0.00047 1.37604 A44 1.31348 0.00000 0.00000 0.00088 0.00088 1.31437 D1 -1.02560 -0.00001 0.00000 -0.00060 -0.00060 -1.02620 D2 1.88134 0.00000 0.00000 -0.00051 -0.00051 1.88083 D3 -2.99937 -0.00001 0.00000 -0.00036 -0.00036 -2.99972 D4 -0.09243 0.00000 0.00000 -0.00026 -0.00026 -0.09269 D5 -1.55067 0.00000 0.00000 0.00013 0.00013 -1.55054 D6 0.58267 0.00000 0.00000 -0.00050 -0.00050 0.58217 D7 -2.79358 0.00000 0.00000 -0.00041 -0.00041 -2.79398 D8 2.03137 0.00000 0.00000 -0.00001 -0.00001 2.03135 D9 0.88129 0.00000 0.00000 0.00103 0.00103 0.88232 D10 3.01226 0.00000 0.00000 0.00130 0.00130 3.01356 D11 -1.26008 0.00001 0.00000 0.00140 0.00140 -1.25868 D12 3.06244 0.00000 0.00000 0.00102 0.00102 3.06346 D13 -1.08978 0.00001 0.00000 0.00130 0.00130 -1.08848 D14 0.92106 0.00001 0.00000 0.00140 0.00140 0.92246 D15 -1.22445 0.00001 0.00000 0.00110 0.00110 -1.22335 D16 0.90652 0.00001 0.00000 0.00137 0.00137 0.90789 D17 2.91736 0.00001 0.00000 0.00148 0.00148 2.91884 D18 -2.13479 0.00000 0.00000 -0.00008 -0.00008 -2.13487 D19 1.42536 0.00000 0.00000 -0.00026 -0.00026 1.42511 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.90829 0.00000 0.00000 0.00020 0.00020 2.90849 D22 -2.90839 0.00000 0.00000 -0.00010 -0.00010 -2.90849 D23 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D24 -1.04239 0.00000 0.00000 -0.00074 -0.00074 -1.04313 D25 1.86590 0.00000 0.00000 -0.00054 -0.00054 1.86535 D26 -1.03176 0.00000 0.00000 0.00084 0.00084 -1.03092 D27 1.07310 0.00000 0.00000 0.00060 0.00060 1.07369 D28 -3.09308 0.00000 0.00000 0.00049 0.00049 -3.09259 D29 1.02599 0.00001 0.00000 0.00022 0.00022 1.02620 D30 2.99936 0.00001 0.00000 0.00036 0.00036 2.99972 D31 -0.58290 0.00001 0.00000 0.00072 0.00072 -0.58217 D32 1.44892 0.00001 0.00000 0.00026 0.00026 1.44918 D33 -1.88084 0.00000 0.00000 0.00001 0.00001 -1.88083 D34 0.09253 0.00000 0.00000 0.00016 0.00016 0.09269 D35 2.79346 0.00000 0.00000 0.00052 0.00052 2.79398 D36 -1.45791 0.00000 0.00000 0.00005 0.00005 -1.45785 D37 -0.88265 0.00000 0.00000 0.00034 0.00034 -0.88231 D38 1.25878 -0.00001 0.00000 -0.00009 -0.00009 1.25868 D39 -3.01363 0.00000 0.00000 0.00007 0.00007 -3.01356 D40 -3.06371 0.00000 0.00000 0.00025 0.00025 -3.06346 D41 -0.92228 0.00000 0.00000 -0.00018 -0.00018 -0.92246 D42 1.08850 0.00000 0.00000 -0.00002 -0.00002 1.08848 D43 1.22309 0.00000 0.00000 0.00026 0.00026 1.22335 D44 -2.91866 0.00000 0.00000 -0.00017 -0.00017 -2.91884 D45 -0.90788 0.00000 0.00000 -0.00001 -0.00001 -0.90789 D46 1.76443 0.00000 0.00000 -0.00049 -0.00049 1.76394 D47 2.13540 0.00000 0.00000 -0.00053 -0.00053 2.13487 D48 -1.79590 0.00000 0.00000 -0.00013 -0.00013 -1.79603 D49 -1.42493 0.00000 0.00000 -0.00018 -0.00018 -1.42511 D50 -0.10202 0.00000 0.00000 0.00007 0.00007 -0.10195 D51 0.26895 0.00000 0.00000 0.00003 0.00003 0.26898 D52 -1.93751 0.00000 0.00000 0.00002 0.00002 -1.93749 D53 2.25333 0.00000 0.00000 -0.00008 -0.00008 2.25325 D54 0.23811 0.00000 0.00000 -0.00021 -0.00021 0.23791 D55 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D56 -1.79175 0.00000 0.00000 -0.00091 -0.00091 -1.79266 D57 1.81216 0.00000 0.00000 -0.00130 -0.00130 1.81086 D58 -1.35202 0.00000 0.00000 -0.00088 -0.00088 -1.35290 D59 2.25189 0.00000 0.00000 -0.00127 -0.00127 2.25062 D60 -1.81108 0.00001 0.00000 0.00023 0.00023 -1.81086 D61 2.67963 0.00000 0.00000 0.00004 0.00004 2.67966 D62 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D63 1.79316 0.00000 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:21:57 2013.