Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3404. 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 28-Nov-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ------- Boat TS ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.40445 0.16874 0.29314 C -5.31831 0.84177 -0.02246 C -3.99203 0.21781 -0.3807 C -2.90417 0.55746 0.67415 C -1.57787 -0.06648 0.31583 C -0.4918 0.60656 0. H -7.32108 0.66234 0.55437 H -5.3383 1.91851 -0.01872 H -1.55783 -1.14321 0.31237 H -0.47308 1.68102 -0.00749 H 0.42482 0.11297 -0.26132 H -6.42327 -0.90573 0.30031 H -3.65821 0.58506 -1.34616 H -4.09752 -0.8592 -0.45573 H -2.79866 1.63447 0.74919 H -3.23796 0.1902 1.63962 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.22509 0.35727 0.67415 C -1.89879 -0.26667 0.31583 C -0.81272 0.40636 0. C -6.72536 -0.03146 0.29314 C -5.63923 0.64157 -0.02246 C -4.31295 0.01762 -0.3807 H -3.55888 -0.01 1.63962 H -1.87875 -1.34341 0.31237 H -5.65922 1.71831 -0.01872 H -4.41844 -1.0594 -0.45573 H -3.97913 0.38487 -1.34616 H -3.11958 1.43427 0.74919 H 0.1039 -0.08723 -0.26132 H -0.794 1.48082 -0.00749 H -6.74418 -1.10593 0.30031 H -7.642 0.46214 0.55437 Iteration 1 RMS(Cart)= 0.13641901 RMS(Int)= 0.98034078 Iteration 2 RMS(Cart)= 0.12702953 RMS(Int)= 0.93546774 Iteration 3 RMS(Cart)= 0.10701720 RMS(Int)= 0.89878850 Iteration 4 RMS(Cart)= 0.08648266 RMS(Int)= 0.87182676 Iteration 5 RMS(Cart)= 0.07031971 RMS(Int)= 0.85127300 Iteration 6 RMS(Cart)= 0.06355543 RMS(Int)= 0.83556704 Iteration 7 RMS(Cart)= 0.05969987 RMS(Int)= 0.82348478 Iteration 8 RMS(Cart)= 0.05529629 RMS(Int)= 0.81368105 Iteration 9 RMS(Cart)= 0.05085658 RMS(Int)= 0.80583005 Iteration 10 RMS(Cart)= 0.04849112 RMS(Int)= 0.80018420 Iteration 11 RMS(Cart)= 0.04578497 RMS(Int)= 0.79659632 Iteration 12 RMS(Cart)= 0.04245682 RMS(Int)= 0.79478224 Iteration 13 RMS(Cart)= 0.03965513 RMS(Int)= 0.79361620 Iteration 14 RMS(Cart)= 0.04262614 RMS(Int)= 0.78433464 Iteration 15 RMS(Cart)= 0.03705583 RMS(Int)= 0.78043664 Iteration 16 RMS(Cart)= 0.04006013 RMS(Int)= 0.77108321 Iteration 17 RMS(Cart)= 0.03232054 RMS(Int)= 0.76673622 Iteration 18 RMS(Cart)= 0.01314441 RMS(Int)= 0.76482276 Iteration 19 RMS(Cart)= 0.00423038 RMS(Int)= 0.76398462 Iteration 20 RMS(Cart)= 0.00233250 RMS(Int)= 0.76359849 Iteration 21 RMS(Cart)= 0.00136369 RMS(Int)= 0.76341711 Iteration 22 RMS(Cart)= 0.00081962 RMS(Int)= 0.76333108 Iteration 23 RMS(Cart)= 0.00050003 RMS(Int)= 0.76329004 Iteration 24 RMS(Cart)= 0.00030790 RMS(Int)= 0.76327040 Iteration 25 RMS(Cart)= 0.00019078 RMS(Int)= 0.76326098 Iteration 26 RMS(Cart)= 0.00011872 RMS(Int)= 0.76325646 Iteration 27 RMS(Cart)= 0.00007410 RMS(Int)= 0.76325429 Iteration 28 RMS(Cart)= 0.00004635 RMS(Int)= 0.76325324 Iteration 29 RMS(Cart)= 0.00002904 RMS(Int)= 0.76325274 Iteration 30 RMS(Cart)= 0.00001821 RMS(Int)= 0.76325250 Iteration 31 RMS(Cart)= 0.00001143 RMS(Int)= 0.76325238 Iteration 32 RMS(Cart)= 0.00000718 RMS(Int)= 0.76325233 Iteration 33 RMS(Cart)= 0.00000451 RMS(Int)= 0.76325230 Iteration 34 RMS(Cart)= 0.00000283 RMS(Int)= 0.76325229 Iteration 35 RMS(Cart)= 0.00000178 RMS(Int)= 0.76325228 Iteration 36 RMS(Cart)= 0.00000112 RMS(Int)= 0.76325228 Iteration 37 RMS(Cart)= 0.00000070 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.76325228 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76325228 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6473 0.1821 0.1601 0.8792 2 11.2176 7.0928 -4.1415 -4.1248 0.9960 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6473 -0.1821 -0.2041 1.1209 6 2.0351 2.0351 0.0000 0.0000 7 2.9346 7.0928 4.1415 4.1582 1.0040 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6465 -0.1821 -0.2049 1.1252 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6465 0.1821 0.1593 0.8747 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5125 1.0029 0.7154 0.4904 0.6854 18 2.1270 1.8929 -0.1038 -0.2341 2.2552 19 2.1262 2.3221 -0.1035 0.1958 -1.8923 20 2.5476 2.2669 -0.3283 -0.2807 0.8549 21 1.6624 1.7466 0.1235 0.0842 0.6816 22 2.0300 2.0304 -0.0750 0.0004 -0.0056 23 2.1783 2.0795 0.0000 -0.0989 24 2.0888 2.0939 -0.0364 0.0051 -0.1399 25 2.0160 2.0939 0.0364 0.0779 2.1401 26 1.9434 1.0031 -0.7154 -0.9403 1.3144 27 1.9194 1.8929 0.1038 -0.0265 -0.2549 28 1.9193 2.3221 0.1035 0.4028 3.8930 29 1.8910 2.2668 0.3283 0.3759 1.1449 30 1.9095 1.7466 -0.1236 -0.1629 1.3186 31 1.8800 2.0304 0.0750 0.1504 2.0055 32 1.9434 0.9996 -0.7154 -0.9437 1.3191 33 1.9095 1.7146 -0.1235 -0.1949 1.5778 34 1.8910 2.2630 0.3283 0.3720 1.1332 35 1.9193 2.2294 0.1035 0.3101 2.9964 36 1.9194 1.9595 0.1038 0.0401 0.3863 37 1.8800 2.0559 0.0750 0.1759 2.3453 38 2.1783 2.2106 0.0000 0.0323 39 2.0159 2.0265 0.0364 0.0105 0.2896 40 2.0888 2.0265 -0.0364 -0.0623 1.7106 41 0.5126 0.9998 0.7154 0.4873 0.6811 42 1.6624 1.7145 0.1236 0.0521 0.4220 43 2.5476 2.2629 -0.3283 -0.2847 0.8671 44 2.1262 2.2294 -0.1035 0.1031 -0.9968 45 2.1270 1.9595 -0.1038 -0.1675 1.6134 46 2.0300 2.0559 -0.0750 0.0259 -0.3453 47 0.4684 1.1055 0.7664 0.6372 0.8313 48 -2.6543 -1.8450 0.7660 0.8093 1.0565 49 3.1259 -2.9771 -2.6558 -6.1030 2.2980 50 0.0033 0.3556 0.4854 0.3523 0.7259 51 -0.0192 -0.1480 -0.0495 -0.1288 2.6021 52 3.1413 -3.0986 -0.0499 -6.2398 125.0387 53 3.1413 3.0561 -3.1414 -0.0851 0.0271 54 0.4110 0.7882 0.3027 0.3773 1.2463 55 -2.3574 -1.6036 0.6644 0.7538 1.1346 56 2.3572 1.5292 -0.6643 -0.8281 1.2466 57 -0.3731 -0.7387 -0.3617 -0.3656 1.0108 58 -3.1415 -3.1305 -0.0001 0.0109 59 -0.4116 -0.8682 -0.3024 -0.4566 1.5101 60 3.1413 -3.1361 0.0001 -6.2774 61 0.3729 0.7552 0.3618 0.3823 1.0567 62 -2.0015 -1.1058 0.7664 0.8957 1.1687 63 2.1855 2.9770 -2.6557 0.7915 -0.2980 64 0.1180 0.1479 -0.0495 0.0298 -0.6027 65 1.1219 1.8448 0.7661 0.7229 0.9435 66 -0.9743 -0.3557 0.4856 0.6186 1.2739 67 -3.0418 3.0984 -0.0498 6.1402 -123.3592 68 -3.1415 -3.0564 3.1414 0.0851 0.0271 69 -1.0164 -0.7886 0.3024 0.2278 0.7534 70 1.0287 1.6035 0.6643 0.5748 0.8654 71 -1.0286 -1.5292 -0.6644 -0.5006 0.7535 72 1.0965 0.7386 -0.3618 -0.3579 0.9892 73 -3.1416 3.1307 0.0001 6.2723 74 1.0164 0.8679 -0.3027 -0.1485 0.4906 75 3.1416 3.1358 -0.0001 -0.0058 76 -1.0965 -0.7553 0.3617 0.3412 0.9433 77 2.0013 1.0971 -0.7664 -0.9042 1.1797 78 -1.1222 -1.8233 -0.7660 -0.7010 0.9152 79 -0.1182 -0.1880 0.0495 -0.0698 -1.4096 80 3.0415 -3.1084 0.0499 -6.1498 -123.2348 81 -2.1857 -3.0249 2.6558 -0.8392 -0.3160 82 0.9740 0.3379 -0.4854 -0.6361 1.3106 83 -0.4686 -1.0973 -0.7664 -0.6287 0.8203 84 0.0191 0.1878 0.0495 0.1688 3.4102 85 -3.1259 3.0249 2.6557 6.1507 2.3161 86 2.6542 1.8231 -0.7661 -0.8311 1.0848 87 -3.1413 3.1082 0.0498 6.2495 125.5558 88 -0.0031 -0.3380 -0.4856 -0.3349 0.6896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7533 5.9361 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4009 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7533 1.5529 5.9361 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4005 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4004 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.4605 29.3628 111.3466 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4552 121.8661 109.9729 estimate D2E/DX2 ! ! A3 A(2,1,12) 133.0443 121.825 109.9672 estimate D2E/DX2 ! ! A4 A(6,1,7) 129.8857 145.9668 108.3449 estimate D2E/DX2 ! ! A5 A(6,1,12) 100.0755 95.2508 109.4072 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.3326 116.3086 107.7155 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.1441 124.8088 124.8099 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9696 119.6776 115.5028 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.9717 115.5055 119.6793 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.472 111.3486 29.3677 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.4555 109.9716 121.8672 estimate D2E/DX2 ! ! A12 A(2,3,14) 133.0454 109.9691 121.8244 estimate D2E/DX2 ! ! A13 A(4,3,13) 129.8798 108.3437 145.966 estimate D2E/DX2 ! ! A14 A(4,3,14) 100.0708 109.4064 95.2463 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.3319 107.7146 116.3081 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.2752 111.3466 29.3628 estimate D2E/DX2 ! ! A17 A(3,4,15) 98.2394 109.4072 95.2508 estimate D2E/DX2 ! ! A18 A(3,4,16) 129.6606 108.3449 145.9668 estimate D2E/DX2 ! ! A19 A(5,4,15) 127.7324 109.9672 121.825 estimate D2E/DX2 ! ! A20 A(5,4,16) 112.27 109.9729 121.8661 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.7923 107.7155 116.3086 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6578 124.8099 124.8088 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.1072 115.5028 119.6776 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.1094 119.6793 115.5055 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.2871 29.3677 111.3486 estimate D2E/DX2 ! ! A26 A(1,6,10) 98.2342 95.2463 109.4064 estimate D2E/DX2 ! ! A27 A(1,6,11) 129.655 145.966 108.3437 estimate D2E/DX2 ! ! A28 A(5,6,10) 127.733 121.8244 109.9691 estimate D2E/DX2 ! ! A29 A(5,6,11) 112.2709 121.8672 109.9716 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.7916 116.3081 107.7146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.3424 26.8352 114.6635 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.7116 -152.0806 -64.2999 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -170.5731 179.1028 -125.2317 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.3729 0.1871 55.8049 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -8.4809 -1.1029 -6.7737 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.5349 179.9813 174.2629 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 175.1025 179.9807 -179.9975 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 45.1632 23.5461 58.2363 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.8797 -135.0702 -58.9368 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 87.6151 135.0589 58.9407 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -42.3242 -21.3757 -62.8256 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -179.3672 -179.992 -179.9986 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -49.7459 -23.5825 -58.2345 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.6852 179.983 179.9992 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 43.2718 21.3667 62.8262 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.3556 -114.6755 -26.8481 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 170.5678 125.2208 -179.1003 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.4724 6.7635 1.0929 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.6982 64.2808 152.0751 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -20.3784 -55.8229 -0.1772 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.5262 -174.2802 -179.984 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -175.1205 -179.9975 179.9807 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -45.1816 -58.2345 -23.5825 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 91.8759 58.9407 135.0589 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -87.6186 -58.9368 -135.0702 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.3203 62.8262 21.3667 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 179.3778 -179.9986 -179.992 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 49.7275 58.2363 23.5461 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 179.6665 179.9992 179.983 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -43.2761 -62.8256 -21.3757 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 62.859 114.6635 26.8352 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -104.4662 -64.2999 -152.0806 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.7704 -6.7737 -1.1029 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -178.0957 174.2629 179.9813 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -173.3166 -125.2317 179.1028 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 19.3581 55.8049 0.1871 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -62.8706 -26.8481 -114.6755 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 10.762 1.0929 6.7635 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 173.3114 -179.1003 125.2208 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 104.4544 152.0751 64.2808 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.087 -179.984 -174.2802 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.3636 -0.1772 -55.8229 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.287326 0.172515 0.362882 2 6 0 -4.736769 0.858244 -0.727590 3 6 0 -3.934151 0.159189 -1.638388 4 6 0 -2.987035 0.592902 1.967497 5 6 0 -2.143389 -0.017933 1.031324 6 6 0 -1.585653 0.578851 -0.106227 7 1 0 -5.998600 0.821508 0.850874 8 1 0 -4.782146 1.933553 -0.765413 9 1 0 -2.072358 -1.091095 1.086620 10 1 0 -1.576765 1.626932 -0.365492 11 1 0 -0.879065 -0.068542 -0.603071 12 1 0 -5.330179 -0.872537 0.630829 13 1 0 -3.742320 0.799244 -2.486189 14 1 0 -3.707816 -0.888502 -1.768345 15 1 0 -3.217576 1.643399 2.062757 16 1 0 -3.188580 -0.045435 2.814341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400880 0.000000 3 C 2.415852 1.400866 0.000000 4 C 2.835993 3.224201 3.753338 0.000000 5 C 3.219849 3.253781 3.219560 1.400456 0.000000 6 C 3.753339 3.223924 2.835326 2.502878 1.400444 7 H 1.079462 2.021167 3.301067 3.220036 3.949668 8 H 2.151629 1.076931 2.151639 3.533917 3.741604 9 H 3.529380 3.767010 3.529186 2.109129 1.076931 10 H 4.051435 3.272251 3.054800 2.915634 2.231085 11 H 4.519285 3.969423 3.233774 3.389523 2.066960 12 H 1.079707 2.278824 2.857044 3.069939 3.323609 13 H 3.301067 2.021158 1.079461 4.521986 3.949337 14 H 2.857051 2.278823 1.079709 4.082965 3.323172 15 H 3.055641 3.272683 4.051522 1.079707 2.231088 16 H 3.234484 3.969736 4.519352 1.079462 2.066961 6 7 8 9 10 6 C 0.000000 7 H 4.522060 0.000000 8 H 3.533739 2.308416 0.000000 9 H 2.109143 4.373671 4.463348 0.000000 10 H 1.079709 4.656274 3.244754 3.121204 0.000000 11 H 1.079461 5.395904 4.389622 2.307514 1.848745 12 H 4.083045 1.834392 3.181819 3.296803 4.618238 13 H 3.219318 4.028311 2.308455 4.373457 3.141982 14 H 3.069094 3.877130 3.181831 3.296452 3.582846 15 H 2.915635 3.142970 3.245091 3.121189 2.930687 16 H 3.389516 3.535959 4.389816 2.307460 3.937778 11 12 13 14 15 11 H 0.000000 12 H 4.688426 0.000000 13 H 3.535169 3.877106 0.000000 14 H 3.167338 2.896266 1.834387 0.000000 15 H 3.937767 3.583775 4.656272 4.618246 0.000000 16 H 4.124693 3.168323 5.395899 4.688430 1.848750 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 -1.396808 -1.207927 -0.267806 2 6 0 -1.573046 -0.000008 0.419463 3 6 0 -1.396494 1.207925 -0.267671 4 6 0 1.392973 -1.251439 0.240216 5 6 0 1.586516 0.000001 -0.357877 6 6 0 1.392657 1.251439 0.240090 7 1 0 -1.732882 -2.014148 0.366466 8 1 0 -1.665565 -0.000073 1.492412 9 1 0 1.709992 -0.000056 -1.427706 10 1 0 1.221939 1.465374 1.284532 11 1 0 1.719845 2.062361 -0.392833 12 1 0 -1.249446 -1.448092 -1.310098 13 1 0 -1.732443 2.014162 0.366645 14 1 0 -1.248952 1.448174 -1.309921 15 1 0 1.222434 -1.465314 1.284697 16 1 0 1.720288 -2.062332 -0.392678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3447002 2.5836777 1.8370522 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 212.0826656561 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= 1.27D-02 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=4723517. 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) = -231.537404506 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0042 ********************************************************************** 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 -- -11.18027 -11.17996 -11.17439 -11.17335 -11.17309 Alpha occ. eigenvalues -- -11.16705 -1.06269 -1.04340 -0.91319 -0.89449 Alpha occ. eigenvalues -- -0.75276 -0.74354 -0.63732 -0.63146 -0.61318 Alpha occ. eigenvalues -- -0.59947 -0.52527 -0.50816 -0.50253 -0.48929 Alpha occ. eigenvalues -- -0.44084 -0.34463 -0.22510 Alpha virt. eigenvalues -- 0.05911 0.20149 0.25995 0.28039 0.28424 Alpha virt. eigenvalues -- 0.30939 0.32188 0.33147 0.34396 0.37167 Alpha virt. eigenvalues -- 0.38577 0.40322 0.42426 0.50892 0.52355 Alpha virt. eigenvalues -- 0.56967 0.58732 0.85566 0.87744 0.92816 Alpha virt. eigenvalues -- 0.93859 0.95524 1.00712 1.01751 1.02860 Alpha virt. eigenvalues -- 1.05179 1.06951 1.10289 1.12091 1.13795 Alpha virt. eigenvalues -- 1.18365 1.26366 1.29415 1.30629 1.32848 Alpha virt. eigenvalues -- 1.33362 1.34926 1.38512 1.39314 1.40834 Alpha virt. eigenvalues -- 1.41097 1.47927 1.57934 1.58057 1.63610 Alpha virt. eigenvalues -- 1.71911 1.79265 1.83829 2.01594 2.15867 Alpha virt. eigenvalues -- 2.15955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273183 0.435430 -0.114317 0.074529 -0.006256 -0.006917 2 C 0.435430 5.197864 0.435323 -0.006763 -0.013728 -0.006774 3 C -0.114317 0.435323 5.273231 -0.006917 -0.006266 0.074617 4 C 0.074529 -0.006763 -0.006917 5.260022 0.436754 -0.082438 5 C -0.006256 -0.013728 -0.006266 0.436754 5.189495 0.436647 6 C -0.006917 -0.006774 0.074617 -0.082438 0.436647 5.260072 7 H 0.383083 -0.068893 0.004850 -0.000013 0.000041 0.000002 8 H -0.037188 0.412829 -0.037190 0.000121 0.000047 0.000121 9 H 0.000113 0.000074 0.000112 -0.044014 0.409603 -0.044016 10 H 0.000032 0.000039 -0.000704 0.000250 -0.035891 0.390335 11 H 0.000008 0.000035 -0.000206 0.003027 -0.061422 0.389147 12 H 0.389803 -0.026954 -0.000786 -0.000841 0.000008 0.000045 13 H 0.004850 -0.068897 0.383084 0.000002 0.000041 -0.000015 14 H -0.000786 -0.026952 0.389805 0.000045 0.000007 -0.000844 15 H -0.000700 0.000039 0.000032 0.390334 -0.035892 0.000250 16 H -0.000204 0.000035 0.000008 0.389147 -0.061420 0.003027 7 8 9 10 11 12 1 C 0.383083 -0.037188 0.000113 0.000032 0.000008 0.389803 2 C -0.068893 0.412829 0.000074 0.000039 0.000035 -0.026954 3 C 0.004850 -0.037190 0.000112 -0.000704 -0.000206 -0.000786 4 C -0.000013 0.000121 -0.044014 0.000250 0.003027 -0.000841 5 C 0.000041 0.000047 0.409603 -0.035891 -0.061422 0.000008 6 C 0.000002 0.000121 -0.044016 0.390335 0.389147 0.000045 7 H 0.511525 -0.003119 0.000000 0.000000 0.000000 -0.024567 8 H -0.003119 0.431874 0.000003 0.000091 0.000000 0.001121 9 H 0.000000 0.000003 0.462719 0.001637 -0.002719 0.000080 10 H 0.000000 0.000091 0.001637 0.451330 -0.022425 0.000001 11 H 0.000000 0.000000 -0.002719 -0.022425 0.493045 0.000000 12 H -0.024567 0.001121 0.000080 0.000001 0.000000 0.434725 13 H -0.000156 -0.003119 0.000000 0.000071 -0.000007 0.000016 14 H 0.000016 0.001121 0.000080 0.000009 0.000071 0.000611 15 H 0.000071 0.000091 0.001637 0.000744 -0.000007 0.000009 16 H -0.000007 0.000000 -0.002720 -0.000007 -0.000091 0.000071 13 14 15 16 1 C 0.004850 -0.000786 -0.000700 -0.000204 2 C -0.068897 -0.026952 0.000039 0.000035 3 C 0.383084 0.389805 0.000032 0.000008 4 C 0.000002 0.000045 0.390334 0.389147 5 C 0.000041 0.000007 -0.035892 -0.061420 6 C -0.000015 -0.000844 0.000250 0.003027 7 H -0.000156 0.000016 0.000071 -0.000007 8 H -0.003119 0.001121 0.000091 0.000000 9 H 0.000000 0.000080 0.001637 -0.002720 10 H 0.000071 0.000009 0.000744 -0.000007 11 H -0.000007 0.000071 -0.000007 -0.000091 12 H 0.000016 0.000611 0.000009 0.000071 13 H 0.511525 -0.024566 0.000000 0.000000 14 H -0.024566 0.434711 0.000001 0.000000 15 H 0.000000 0.000001 0.451345 -0.022426 16 H 0.000000 0.000000 -0.022426 0.493047 Mulliken charges: 1 1 C -0.394663 2 C -0.262706 3 C -0.394676 4 C -0.413245 5 C -0.251768 6 C -0.413260 7 H 0.197167 8 H 0.233197 9 H 0.217410 10 H 0.214486 11 H 0.201544 12 H 0.226658 13 H 0.197171 14 H 0.226672 15 H 0.214472 16 H 0.201539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029163 2 C -0.029509 3 C 0.029167 4 C 0.002767 5 C -0.034357 6 C 0.002770 Electronic spatial extent (au): = 716.4517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3649 Y= 0.0003 Z= -0.0650 Tot= 0.3706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9343 YY= -37.0933 ZZ= -34.7681 XY= 0.0000 XZ= -1.4601 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6690 YY= 1.1719 ZZ= 3.4971 XY= 0.0000 XZ= -1.4601 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4310 YYY= 0.0013 ZZZ= 0.1165 XYY= 0.0113 XXY= -0.0030 XXZ= -0.3846 XZZ= -1.0264 YZZ= -0.0004 YYZ= -0.8610 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.0029 YYYY= -335.9419 ZZZZ= -88.9696 XXXY= 0.0003 XXXZ= -13.4431 YYYX= -0.0002 YYYZ= -0.0004 ZZZX= -1.6209 ZZZY= 0.0000 XXYY= -140.2950 XXZZ= -103.0171 YYZZ= -65.6655 XXYZ= 0.0003 YYXZ= -2.0417 ZZXY= 0.0002 N-N= 2.120826656561D+02 E-N=-9.618628673567D+02 KE= 2.305735552761D+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 -0.000396106 0.054494437 0.010541247 2 6 0.021950737 -0.085430700 0.015480137 3 6 0.010053855 0.054361386 -0.004814459 4 6 -0.000993326 -0.028546545 -0.015341466 5 6 -0.019288826 0.042330183 -0.013254160 6 6 -0.014796851 -0.028382420 0.004981205 7 1 0.000674349 -0.011431558 0.017492626 8 1 -0.008061117 -0.006337742 -0.005410887 9 1 0.008637340 0.002709478 0.005815633 10 1 -0.002257802 -0.006656770 0.009479265 11 1 -0.003550534 0.009021820 -0.010540279 12 1 0.007148186 0.006462132 -0.016231763 13 1 0.016409873 -0.011586986 -0.005787989 14 1 -0.012374714 0.006654746 0.012614950 15 1 0.007896132 -0.006758487 -0.005574728 16 1 -0.011051196 0.009097028 0.000550670 ------------------------------------------------------------------- Cartesian Forces: Max 0.085430700 RMS 0.020989214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036967310 RMS 0.010234684 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00479 0.01032 0.01076 0.01867 0.02102 Eigenvalues --- 0.02112 0.02428 0.02433 0.02530 0.02537 Eigenvalues --- 0.02893 0.03060 0.03447 0.03727 0.06655 Eigenvalues --- 0.06737 0.10238 0.10239 0.10610 0.10972 Eigenvalues --- 0.11607 0.11830 0.13026 0.13290 0.15627 Eigenvalues --- 0.15672 0.17148 0.21470 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.41449 0.43212 Eigenvalues --- 0.45510 0.455141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D25 D11 1 0.24170 0.24170 0.23049 0.23048 0.22736 D26 D24 D9 D30 D15 1 0.22735 0.22599 0.22598 0.22188 0.22187 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04128 -0.04128 0.00000 0.01867 2 R2 -0.65270 0.65270 -0.01805 0.01032 3 R3 0.00172 -0.00172 0.00492 0.01076 4 R4 0.00142 -0.00142 0.00000 0.00479 5 R5 -0.04126 0.04126 -0.00504 0.02102 6 R6 0.00000 0.00000 -0.00299 0.02112 7 R7 0.65270 -0.65270 0.00039 0.02428 8 R8 -0.00172 0.00172 -0.00343 0.02433 9 R9 -0.00142 0.00142 0.00020 0.02530 10 R10 -0.03828 0.03828 -0.00227 0.02537 11 R11 -0.00142 0.00142 -0.00641 0.02893 12 R12 -0.00172 0.00172 -0.00336 0.03060 13 R13 0.03826 -0.03826 -0.00001 0.03447 14 R14 0.00000 0.00000 -0.00001 0.03727 15 R15 0.00142 -0.00142 -0.01827 0.06655 16 R16 0.00172 -0.00172 0.00011 0.06737 17 A1 0.08365 -0.08365 0.00404 0.10238 18 A2 -0.00242 0.00242 0.00443 0.10239 19 A3 -0.00410 0.00410 0.00035 0.10610 20 A4 -0.01908 0.01908 0.00000 0.10972 21 A5 -0.00538 0.00538 -0.01512 0.11607 22 A6 -0.01020 0.01020 0.00001 0.11830 23 A7 0.00000 0.00000 -0.01468 0.13026 24 A8 0.00143 -0.00143 -0.00617 0.13290 25 A9 -0.00143 0.00143 0.00000 0.15627 26 A10 -0.08365 0.08365 0.00000 0.15672 27 A11 0.00242 -0.00242 0.00002 0.17148 28 A12 0.00409 -0.00409 0.02930 0.21470 29 A13 0.01908 -0.01908 0.00036 0.36029 30 A14 0.00537 -0.00537 -0.00683 0.36029 31 A15 0.01021 -0.01021 0.00083 0.36030 32 A16 -0.08412 0.08412 -0.00683 0.36030 33 A17 0.00180 -0.00180 0.00016 0.36059 34 A18 0.01977 -0.01977 -0.00081 0.36059 35 A19 0.00654 -0.00654 0.00173 0.36059 36 A20 -0.00212 0.00212 -0.00081 0.36059 37 A21 0.01257 -0.01257 -0.00092 0.36368 38 A22 0.00000 0.00000 -0.00290 0.36368 39 A23 -0.00196 0.00196 -0.00525 0.41449 40 A24 0.00195 -0.00195 0.00000 0.43212 41 A25 0.08412 -0.08412 0.00222 0.45510 42 A26 -0.00179 0.00179 -0.00004 0.45514 43 A27 -0.01978 0.01978 0.000001000.00000 44 A28 -0.00653 0.00653 0.000001000.00000 45 A29 0.00212 -0.00212 0.000001000.00000 46 A30 -0.01257 0.01257 0.000001000.00000 47 D1 0.07916 -0.07916 0.000001000.00000 48 D2 0.07931 -0.07931 0.000001000.00000 49 D3 0.05347 -0.05347 0.000001000.00000 50 D4 0.05363 -0.05363 0.000001000.00000 51 D5 -0.01556 0.01556 0.000001000.00000 52 D6 -0.01541 0.01541 0.000001000.00000 53 D7 -0.00121 0.00121 0.000001000.00000 54 D8 0.03496 -0.03496 0.000001000.00000 55 D9 0.08065 -0.08065 0.000001000.00000 56 D10 -0.08286 0.08286 0.000001000.00000 57 D11 -0.04669 0.04669 0.000001000.00000 58 D12 -0.00101 0.00101 0.000001000.00000 59 D13 -0.03500 0.03500 0.000001000.00000 60 D14 0.00117 -0.00117 0.000001000.00000 61 D15 0.04685 -0.04685 0.000001000.00000 62 D16 0.07915 -0.07915 0.000001000.00000 63 D17 0.05350 -0.05350 0.000001000.00000 64 D18 -0.01556 0.01556 0.000001000.00000 65 D19 0.07932 -0.07932 0.000001000.00000 66 D20 0.05367 -0.05367 0.000001000.00000 67 D21 -0.01539 0.01539 0.000001000.00000 68 D22 -0.00128 0.00128 0.000001000.00000 69 D23 0.03490 -0.03490 0.000001000.00000 70 D24 0.08062 -0.08062 0.000001000.00000 71 D25 -0.08289 0.08289 0.000001000.00000 72 D26 -0.04670 0.04670 0.000001000.00000 73 D27 -0.00099 0.00099 0.000001000.00000 74 D28 -0.03506 0.03506 0.000001000.00000 75 D29 0.00113 -0.00113 0.000001000.00000 76 D30 0.04684 -0.04684 0.000001000.00000 77 D31 -0.07253 0.07253 0.000001000.00000 78 D32 -0.07273 0.07273 0.000001000.00000 79 D33 0.01427 -0.01427 0.000001000.00000 80 D34 0.01406 -0.01406 0.000001000.00000 81 D35 -0.05318 0.05318 0.000001000.00000 82 D36 -0.05338 0.05338 0.000001000.00000 83 D37 -0.07252 0.07252 0.000001000.00000 84 D38 0.01427 -0.01427 0.000001000.00000 85 D39 -0.05320 0.05320 0.000001000.00000 86 D40 -0.07274 0.07274 0.000001000.00000 87 D41 0.01404 -0.01404 0.000001000.00000 88 D42 -0.05342 0.05342 0.000001000.00000 RFO step: Lambda0=1.866613588D-02 Lambda=-2.36317543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.063 Iteration 1 RMS(Cart)= 0.04081777 RMS(Int)= 0.00308116 Iteration 2 RMS(Cart)= 0.00453497 RMS(Int)= 0.00013047 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00013045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64728 -0.00287 0.00000 -0.01359 -0.01344 2.63384 R2 7.09278 -0.02827 0.00000 0.18227 0.18221 7.27499 R3 2.03989 0.00059 0.00000 -0.00049 -0.00049 2.03939 R4 2.04035 -0.01057 0.00000 -0.00131 -0.00131 2.03904 R5 2.64725 -0.00281 0.00000 0.01247 0.01259 2.65984 R6 2.03510 -0.00580 0.00000 -0.00047 -0.00047 2.03464 R7 7.09278 -0.02827 0.00000 -0.22977 -0.22991 6.86287 R8 2.03989 0.00059 0.00000 0.00059 0.00059 2.04048 R9 2.04035 -0.01057 0.00000 -0.00041 -0.00041 2.03994 R10 2.64648 -0.00741 0.00000 0.01122 0.01134 2.65782 R11 2.04035 -0.00875 0.00000 -0.00026 -0.00026 2.04009 R12 2.03989 -0.00288 0.00000 0.00031 0.00031 2.04019 R13 2.64646 -0.00735 0.00000 -0.01294 -0.01279 2.63367 R14 2.03510 -0.00183 0.00000 -0.00015 -0.00015 2.03496 R15 2.04035 -0.00876 0.00000 -0.00116 -0.00116 2.03919 R16 2.03989 -0.00288 0.00000 -0.00078 -0.00078 2.03911 A1 1.00287 -0.01226 0.00000 -0.02899 -0.02866 0.97422 A2 1.89290 0.02148 0.00000 0.00627 0.00626 1.89916 A3 2.32206 -0.01956 0.00000 -0.00345 -0.00370 2.31837 A4 2.26693 0.00619 0.00000 0.00652 0.00631 2.27324 A5 1.74665 -0.00415 0.00000 0.00049 0.00045 1.74710 A6 2.03039 -0.00082 0.00000 0.00303 0.00302 2.03340 A7 2.07946 0.03697 0.00000 0.00472 0.00489 2.08435 A8 2.09386 -0.01810 0.00000 -0.00289 -0.00297 2.09090 A9 2.09390 -0.01810 0.00000 -0.00198 -0.00206 2.09184 A10 1.00308 -0.01224 0.00000 0.02382 0.02408 1.02716 A11 1.89291 0.02146 0.00000 0.00474 0.00484 1.89775 A12 2.32208 -0.01956 0.00000 -0.00604 -0.00626 2.31582 A13 2.26683 0.00619 0.00000 -0.00552 -0.00583 2.26099 A14 1.74657 -0.00415 0.00000 -0.00290 -0.00278 1.74378 A15 2.03038 -0.00081 0.00000 -0.00342 -0.00348 2.02690 A16 0.99964 -0.00990 0.00000 0.02409 0.02432 1.02396 A17 1.71460 -0.00171 0.00000 -0.00117 -0.00107 1.71353 A18 2.26300 0.00510 0.00000 -0.00571 -0.00601 2.25699 A19 2.22935 -0.00851 0.00000 -0.00445 -0.00466 2.22469 A20 1.95948 0.01168 0.00000 0.00396 0.00404 1.96352 A21 2.05586 -0.00187 0.00000 -0.00428 -0.00433 2.05154 A22 2.21060 0.02105 0.00000 0.00092 0.00108 2.21168 A23 2.02645 -0.01026 0.00000 0.00011 0.00003 2.02649 A24 2.02649 -0.01027 0.00000 -0.00113 -0.00120 2.02529 A25 0.99985 -0.00987 0.00000 -0.02901 -0.02859 0.97126 A26 1.71451 -0.00171 0.00000 -0.00004 -0.00004 1.71447 A27 2.26291 0.00509 0.00000 0.00677 0.00651 2.26942 A28 2.22936 -0.00850 0.00000 -0.00032 -0.00058 2.22879 A29 1.95950 0.01166 0.00000 0.00263 0.00261 1.96210 A30 2.05585 -0.00186 0.00000 0.00366 0.00364 2.05949 D1 1.10553 -0.00047 0.00000 -0.02788 -0.02776 1.07778 D2 -1.84502 -0.00304 0.00000 -0.02680 -0.02675 -1.87177 D3 -2.97706 -0.00421 0.00000 -0.02205 -0.02190 -2.99896 D4 0.35557 -0.00679 0.00000 -0.02097 -0.02089 0.33468 D5 -0.14802 0.00199 0.00000 0.00249 0.00244 -0.14558 D6 -3.09857 -0.00058 0.00000 0.00357 0.00345 -3.09512 D7 3.05612 0.00848 0.00000 0.00258 0.00256 3.05867 D8 0.78825 0.01434 0.00000 -0.00718 -0.00736 0.78089 D9 -1.60360 0.01425 0.00000 -0.02082 -0.02087 -1.62447 D10 1.52917 -0.00826 0.00000 0.02284 0.02287 1.55205 D11 -0.73870 -0.00240 0.00000 0.01309 0.01296 -0.72574 D12 -3.13055 -0.00249 0.00000 -0.00056 -0.00055 -3.13110 D13 -0.86823 -0.00816 0.00000 0.00921 0.00938 -0.85885 D14 -3.13610 -0.00230 0.00000 -0.00055 -0.00054 -3.13664 D15 0.75524 -0.00239 0.00000 -0.01419 -0.01405 0.74119 D16 -1.10576 0.00046 0.00000 -0.02209 -0.02207 -1.12783 D17 2.97697 0.00420 0.00000 -0.01172 -0.01187 2.96509 D18 0.14787 -0.00198 0.00000 0.00734 0.00729 0.15516 D19 1.84478 0.00303 0.00000 -0.02327 -0.02318 1.82160 D20 -0.35567 0.00678 0.00000 -0.01290 -0.01298 -0.36865 D21 3.09842 0.00059 0.00000 0.00616 0.00618 3.10460 D22 -3.05643 -0.00848 0.00000 -0.00180 -0.00180 -3.05823 D23 -0.78857 -0.01434 0.00000 -0.01488 -0.01479 -0.80335 D24 1.60354 -0.01425 0.00000 -0.03008 -0.03003 1.57350 D25 -1.52923 0.00827 0.00000 0.02947 0.02942 -1.49981 D26 0.73863 0.00241 0.00000 0.01639 0.01643 0.75506 D27 3.13073 0.00250 0.00000 0.00119 0.00118 3.13192 D28 0.86791 0.00816 0.00000 0.01291 0.01282 0.88073 D29 3.13577 0.00230 0.00000 -0.00017 -0.00017 3.13560 D30 -0.75531 0.00239 0.00000 -0.01538 -0.01541 -0.77072 D31 1.09710 -0.00390 0.00000 0.01989 0.01989 1.11699 D32 -1.82328 -0.00505 0.00000 0.02058 0.02051 -1.80276 D33 -0.18798 0.00097 0.00000 -0.00625 -0.00621 -0.19418 D34 -3.10836 -0.00017 0.00000 -0.00556 -0.00558 -3.11394 D35 -3.02495 -0.00428 0.00000 0.01262 0.01277 -3.01217 D36 0.33786 -0.00543 0.00000 0.01331 0.01339 0.35126 D37 -1.09730 0.00389 0.00000 0.02589 0.02583 -1.07147 D38 0.18783 -0.00096 0.00000 -0.00275 -0.00271 0.18512 D39 3.02485 0.00427 0.00000 0.02096 0.02078 3.04564 D40 1.82307 0.00504 0.00000 0.02534 0.02534 1.84842 D41 3.10820 0.00019 0.00000 -0.00330 -0.00319 3.10501 D42 -0.33796 0.00542 0.00000 0.02040 0.02030 -0.31766 Item Value Threshold Converged? Maximum Force 0.036967 0.000450 NO RMS Force 0.010235 0.000300 NO Maximum Displacement 0.119184 0.001800 NO RMS Displacement 0.043956 0.001200 NO Predicted change in Energy=-2.005676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.335144 0.173968 0.375940 2 6 0 -4.753065 0.856562 -0.690757 3 6 0 -3.913645 0.161146 -1.581209 4 6 0 -3.006606 0.588683 1.909284 5 6 0 -2.127497 -0.017898 0.994217 6 6 0 -1.538977 0.580983 -0.118134 7 1 0 -6.049348 0.824365 0.857157 8 1 0 -4.800673 1.931547 -0.727982 9 1 0 -2.053997 -1.090906 1.047718 10 1 0 -1.528082 1.629025 -0.374902 11 1 0 -0.829315 -0.067928 -0.607669 12 1 0 -5.380527 -0.871000 0.640991 13 1 0 -3.704586 0.796759 -2.428677 14 1 0 -3.686209 -0.886795 -1.705276 15 1 0 -3.237456 1.639338 2.000366 16 1 0 -3.224603 -0.045557 2.755337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393769 0.000000 3 C 2.418937 1.407528 0.000000 4 C 2.818727 3.143580 3.631673 0.000000 5 C 3.272319 3.239973 3.139299 1.406457 0.000000 6 C 3.849760 3.276310 2.820620 2.502882 1.393678 7 H 1.079201 2.019263 3.308582 3.228126 4.013615 8 H 2.143220 1.076683 2.156186 3.460800 3.729903 9 H 3.580100 3.754983 3.455023 2.114422 1.076852 10 H 4.144234 3.331214 3.049715 2.913048 2.223992 11 H 4.618278 4.032047 3.242429 3.392165 2.062479 12 H 1.079013 2.269743 2.855738 3.061820 3.381531 13 H 3.303402 2.030579 1.079774 4.398679 3.855785 14 H 2.859312 2.281825 1.079491 3.962820 3.236020 15 H 3.030901 3.186213 3.933188 1.079567 2.234005 16 H 3.188119 3.876284 4.395809 1.079624 2.075079 6 7 8 9 10 6 C 0.000000 7 H 4.621026 0.000000 8 H 3.582541 2.301675 0.000000 9 H 2.102300 4.434796 4.453377 0.000000 10 H 1.079093 4.754714 3.305456 3.114235 0.000000 11 H 1.079051 5.494602 4.447928 2.299268 1.849894 12 H 4.176366 1.835296 3.172474 3.358510 4.703563 13 H 3.174119 4.036753 2.319809 4.286379 3.106096 14 H 3.046965 3.883112 3.184366 3.206985 3.571661 15 H 2.914274 3.142904 3.157993 3.124475 2.926425 16 H 3.389797 3.512696 4.304236 2.319275 3.934566 11 12 13 14 15 11 H 0.000000 12 H 4.787234 0.000000 13 H 3.511543 3.874669 0.000000 14 H 3.168143 2.894120 1.832485 0.000000 15 H 3.939004 3.569657 4.532612 4.507163 0.000000 16 H 4.128888 3.130467 5.273886 4.562656 1.846352 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 -1.560907 -1.076580 -0.263927 2 6 0 -1.560374 0.139742 0.416627 3 6 0 -1.205879 1.316153 -0.270051 4 6 0 1.198015 -1.357720 0.240584 5 6 0 1.573431 -0.140948 -0.356617 6 6 0 1.561262 1.118662 0.239683 7 1 0 -1.992224 -1.832349 0.374394 8 1 0 -1.654439 0.152849 1.489112 9 1 0 1.697901 -0.156500 -1.426138 10 1 0 1.418391 1.353413 1.283197 11 1 0 1.984659 1.879706 -0.397417 12 1 0 -1.444865 -1.334625 -1.305183 13 1 0 -1.432990 2.165441 0.356880 14 1 0 -1.027921 1.529293 -1.313220 15 1 0 1.001693 -1.543192 1.285822 16 1 0 1.416508 -2.209887 -0.385245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694778 2.5998292 1.8486880 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 212.4790101736 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= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998500 0.001688 0.000267 0.054733 Ang= 6.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723532. 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) = -231.539263158 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0041 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 0.002340538 0.051306613 0.013054458 2 6 0.026775486 -0.083350295 0.007305198 3 6 0.006618789 0.055424376 -0.005109519 4 6 0.002545632 -0.029555989 -0.014136442 5 6 -0.024250569 0.041144477 -0.005087289 6 6 -0.017451242 -0.026404218 0.001612792 7 1 0.000208278 -0.011433352 0.017217668 8 1 -0.007509743 -0.006002417 -0.006022750 9 1 0.008048631 0.002577481 0.006440301 10 1 -0.002120238 -0.006271012 0.009103181 11 1 -0.003040347 0.009169645 -0.010773678 12 1 0.007011840 0.006033999 -0.015645290 13 1 0.015545016 -0.011171719 -0.004686799 14 1 -0.012480462 0.006425671 0.012228837 15 1 0.007949455 -0.006573838 -0.005416400 16 1 -0.010191064 0.008680577 -0.000084266 ------------------------------------------------------------------- Cartesian Forces: Max 0.083350295 RMS 0.020637689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035576991 RMS 0.010044519 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00480 0.01037 0.01073 0.02102 0.02112 Eigenvalues --- 0.02163 0.02337 0.02433 0.02534 0.02635 Eigenvalues --- 0.02883 0.03041 0.03457 0.03736 0.06647 Eigenvalues --- 0.06730 0.10075 0.10330 0.10637 0.11000 Eigenvalues --- 0.11600 0.11841 0.13057 0.13315 0.15629 Eigenvalues --- 0.15672 0.17174 0.21449 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36060 0.36368 0.36368 0.41394 0.43223 Eigenvalues --- 0.45510 0.455141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D11 D9 1 0.24732 0.23597 0.23571 0.23243 0.23119 D15 D25 D26 D24 D7 1 0.22663 0.22486 0.22200 0.22058 0.21958 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04153 0.04153 0.00714 0.02163 2 R2 -0.65215 -0.65215 -0.01744 0.01037 3 R3 0.00172 0.00172 -0.00593 0.01073 4 R4 0.00141 0.00141 0.00502 0.02102 5 R5 -0.04066 -0.04066 0.00275 0.02112 6 R6 -0.00001 -0.00001 -0.00018 0.00480 7 R7 0.65302 0.65302 0.00228 0.02337 8 R8 -0.00171 -0.00171 -0.00154 0.02433 9 R9 -0.00144 -0.00144 -0.00227 0.02534 10 R10 -0.03774 -0.03774 0.00155 0.02635 11 R11 -0.00143 -0.00143 -0.00626 0.02883 12 R12 -0.00172 -0.00172 -0.00318 0.03041 13 R13 0.03861 0.03861 0.00065 0.03457 14 R14 0.00000 0.00000 -0.00050 0.03736 15 R15 0.00141 0.00141 0.01762 0.06647 16 R16 0.00171 0.00171 0.00269 0.06730 17 A1 0.08127 0.08127 0.00369 0.10075 18 A2 -0.00352 -0.00352 0.00446 0.10330 19 A3 -0.00139 -0.00139 0.00118 0.10637 20 A4 -0.01922 -0.01922 -0.00090 0.11000 21 A5 -0.00502 -0.00502 -0.01461 0.11600 22 A6 -0.00967 -0.00967 -0.00059 0.11841 23 A7 0.00241 0.00241 -0.01449 0.13057 24 A8 -0.00005 -0.00005 -0.00585 0.13315 25 A9 -0.00287 -0.00287 -0.00009 0.15629 26 A10 -0.08583 -0.08583 -0.00045 0.15672 27 A11 0.00100 0.00100 0.00057 0.17174 28 A12 0.00676 0.00676 0.02833 0.21449 29 A13 0.01950 0.01950 -0.00060 0.36029 30 A14 0.00489 0.00489 -0.00192 0.36030 31 A15 0.01099 0.01099 -0.00004 0.36030 32 A16 -0.08678 -0.08678 -0.00911 0.36030 33 A17 0.00103 0.00103 0.00045 0.36059 34 A18 0.02023 0.02023 -0.00160 0.36059 35 A19 0.00788 0.00788 -0.00094 0.36059 36 A20 -0.00235 -0.00235 0.00073 0.36060 37 A21 0.01355 0.01355 0.00022 0.36368 38 A22 0.00419 0.00419 -0.00287 0.36368 39 A23 -0.00431 -0.00431 -0.00541 0.41394 40 A24 -0.00047 -0.00047 0.00470 0.43223 41 A25 0.08115 0.08115 0.00205 0.45510 42 A26 -0.00197 -0.00197 0.00032 0.45514 43 A27 -0.01980 -0.01980 0.000001000.00000 44 A28 -0.00504 -0.00504 0.000001000.00000 45 A29 0.00198 0.00198 0.000001000.00000 46 A30 -0.01169 -0.01169 0.000001000.00000 47 D1 0.07597 0.07597 0.000001000.00000 48 D2 0.07930 0.07930 0.000001000.00000 49 D3 0.04846 0.04846 0.000001000.00000 50 D4 0.05179 0.05179 0.000001000.00000 51 D5 -0.01694 -0.01694 0.000001000.00000 52 D6 -0.01361 -0.01361 0.000001000.00000 53 D7 -0.00216 -0.00216 0.000001000.00000 54 D8 0.03467 0.03467 0.000001000.00000 55 D9 0.08035 0.08035 0.000001000.00000 56 D10 -0.08348 -0.08348 0.000001000.00000 57 D11 -0.04665 -0.04665 0.000001000.00000 58 D12 -0.00097 -0.00097 0.000001000.00000 59 D13 -0.03556 -0.03556 0.000001000.00000 60 D14 0.00127 0.00127 0.000001000.00000 61 D15 0.04695 0.04695 0.000001000.00000 62 D16 0.08221 0.08221 0.000001000.00000 63 D17 0.05868 0.05868 0.000001000.00000 64 D18 -0.01382 -0.01382 0.000001000.00000 65 D19 0.07919 0.07919 0.000001000.00000 66 D20 0.05566 0.05566 0.000001000.00000 67 D21 -0.01684 -0.01684 0.000001000.00000 68 D22 -0.00026 -0.00026 0.000001000.00000 69 D23 0.03559 0.03559 0.000001000.00000 70 D24 0.08108 0.08108 0.000001000.00000 71 D25 -0.08232 -0.08232 0.000001000.00000 72 D26 -0.04648 -0.04648 0.000001000.00000 73 D27 -0.00098 -0.00098 0.000001000.00000 74 D28 -0.03489 -0.03489 0.000001000.00000 75 D29 0.00096 0.00096 0.000001000.00000 76 D30 0.04645 0.04645 0.000001000.00000 77 D31 -0.07579 -0.07579 0.000001000.00000 78 D32 -0.07240 -0.07240 0.000001000.00000 79 D33 0.01207 0.01207 0.000001000.00000 80 D34 0.01546 0.01546 0.000001000.00000 81 D35 -0.05917 -0.05917 0.000001000.00000 82 D36 -0.05579 -0.05579 0.000001000.00000 83 D37 -0.06955 -0.06955 0.000001000.00000 84 D38 0.01617 0.01617 0.000001000.00000 85 D39 -0.04735 -0.04735 0.000001000.00000 86 D40 -0.07336 -0.07336 0.000001000.00000 87 D41 0.01236 0.01236 0.000001000.00000 88 D42 -0.05116 -0.05116 0.000001000.00000 RFO step: Lambda0=2.377116659D-02 Lambda=-2.29319010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.094 Iteration 1 RMS(Cart)= 0.03960683 RMS(Int)= 0.00412109 Iteration 2 RMS(Cart)= 0.00615485 RMS(Int)= 0.00013315 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00013309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 0.00234 0.00000 -0.01327 -0.01310 2.62074 R2 7.27499 -0.03142 0.00000 0.16828 0.16818 7.44317 R3 2.03939 0.00065 0.00000 -0.00047 -0.00047 2.03893 R4 2.03904 -0.00998 0.00000 -0.00166 -0.00166 2.03738 R5 2.65984 -0.00833 0.00000 0.01126 0.01133 2.67118 R6 2.03464 -0.00545 0.00000 -0.00065 -0.00065 2.03399 R7 6.86287 -0.02450 0.00000 -0.24001 -0.24010 6.62276 R8 2.04048 0.00011 0.00000 0.00053 0.00053 2.04101 R9 2.03994 -0.01027 0.00000 -0.00080 -0.00080 2.03914 R10 2.65782 -0.01245 0.00000 0.00993 0.01002 2.66783 R11 2.04009 -0.00855 0.00000 -0.00059 -0.00059 2.03949 R12 2.04019 -0.00311 0.00000 0.00015 0.00015 2.04035 R13 2.63367 -0.00183 0.00000 -0.01277 -0.01260 2.62107 R14 2.03496 -0.00170 0.00000 -0.00020 -0.00020 2.03476 R15 2.03919 -0.00828 0.00000 -0.00145 -0.00145 2.03774 R16 2.03911 -0.00263 0.00000 -0.00086 -0.00086 2.03825 A1 0.97422 -0.01218 0.00000 -0.02924 -0.02893 0.94529 A2 1.89916 0.02103 0.00000 0.00907 0.00905 1.90821 A3 2.31837 -0.01916 0.00000 -0.00648 -0.00671 2.31166 A4 2.27324 0.00565 0.00000 0.00683 0.00669 2.27994 A5 1.74710 -0.00363 0.00000 -0.00020 -0.00031 1.74679 A6 2.03340 -0.00093 0.00000 0.00272 0.00272 2.03612 A7 2.08435 0.03558 0.00000 0.00601 0.00618 2.09053 A8 2.09090 -0.01716 0.00000 -0.00333 -0.00340 2.08750 A9 2.09184 -0.01767 0.00000 -0.00275 -0.00284 2.08900 A10 1.02716 -0.01163 0.00000 0.02304 0.02329 1.05044 A11 1.89775 0.02066 0.00000 0.00775 0.00786 1.90561 A12 2.31582 -0.01900 0.00000 -0.00916 -0.00938 2.30644 A13 2.26099 0.00664 0.00000 -0.00524 -0.00562 2.25538 A14 1.74378 -0.00468 0.00000 -0.00332 -0.00312 1.74066 A15 2.02690 -0.00051 0.00000 -0.00362 -0.00369 2.02321 A16 1.02396 -0.00999 0.00000 0.02335 0.02355 1.04751 A17 1.71353 -0.00230 0.00000 -0.00121 -0.00104 1.71249 A18 2.25699 0.00591 0.00000 -0.00531 -0.00566 2.25133 A19 2.22469 -0.00818 0.00000 -0.00597 -0.00617 2.21852 A20 1.96352 0.01127 0.00000 0.00552 0.00560 1.96912 A21 2.05154 -0.00168 0.00000 -0.00463 -0.00468 2.04686 A22 2.21168 0.02018 0.00000 -0.00007 0.00009 2.21177 A23 2.02649 -0.01008 0.00000 0.00050 0.00041 2.02689 A24 2.02529 -0.00959 0.00000 -0.00040 -0.00046 2.02483 A25 0.97126 -0.00923 0.00000 -0.02888 -0.02847 0.94278 A26 1.71447 -0.00116 0.00000 -0.00027 -0.00033 1.71414 A27 2.26942 0.00428 0.00000 0.00696 0.00677 2.27618 A28 2.22879 -0.00845 0.00000 -0.00196 -0.00221 2.22658 A29 1.96210 0.01148 0.00000 0.00424 0.00423 1.96633 A30 2.05949 -0.00197 0.00000 0.00313 0.00312 2.06261 D1 1.07778 0.00096 0.00000 -0.02809 -0.02802 1.04976 D2 -1.87177 -0.00151 0.00000 -0.02739 -0.02738 -1.89914 D3 -2.99896 -0.00371 0.00000 -0.02293 -0.02282 -3.02178 D4 0.33468 -0.00618 0.00000 -0.02223 -0.02218 0.31250 D5 -0.14558 0.00196 0.00000 0.00142 0.00132 -0.14426 D6 -3.09512 -0.00051 0.00000 0.00212 0.00196 -3.09316 D7 3.05867 0.00795 0.00000 0.00372 0.00369 3.06236 D8 0.78089 0.01419 0.00000 -0.00536 -0.00559 0.77530 D9 -1.62447 0.01435 0.00000 -0.01836 -0.01844 -1.64291 D10 1.55205 -0.00862 0.00000 0.02119 0.02124 1.57329 D11 -0.72574 -0.00239 0.00000 0.01210 0.01196 -0.71378 D12 -3.13110 -0.00222 0.00000 -0.00089 -0.00089 -3.13198 D13 -0.85885 -0.00849 0.00000 0.00835 0.00857 -0.85028 D14 -3.13664 -0.00225 0.00000 -0.00073 -0.00072 -3.13735 D15 0.74119 -0.00208 0.00000 -0.01373 -0.01356 0.72763 D16 -1.12783 0.00203 0.00000 -0.02115 -0.02115 -1.14899 D17 2.96509 0.00444 0.00000 -0.01081 -0.01100 2.95410 D18 0.15516 -0.00171 0.00000 0.00799 0.00790 0.16306 D19 1.82160 0.00456 0.00000 -0.02191 -0.02185 1.79975 D20 -0.36865 0.00697 0.00000 -0.01158 -0.01170 -0.38035 D21 3.10460 0.00082 0.00000 0.00723 0.00720 3.11179 D22 -3.05823 -0.00846 0.00000 -0.00328 -0.00328 -3.06151 D23 -0.80335 -0.01373 0.00000 -0.01696 -0.01691 -0.82026 D24 1.57350 -0.01332 0.00000 -0.03196 -0.03193 1.54157 D25 -1.49981 0.00741 0.00000 0.03026 0.03022 -1.46959 D26 0.75506 0.00214 0.00000 0.01658 0.01660 0.77166 D27 3.13192 0.00255 0.00000 0.00159 0.00158 3.13350 D28 0.88073 0.00752 0.00000 0.01361 0.01356 0.89429 D29 3.13560 0.00224 0.00000 -0.00007 -0.00006 3.13554 D30 -0.77072 0.00265 0.00000 -0.01507 -0.01509 -0.78581 D31 1.11699 -0.00548 0.00000 0.01894 0.01900 1.13599 D32 -1.80276 -0.00666 0.00000 0.01883 0.01883 -1.78394 D33 -0.19418 0.00071 0.00000 -0.00649 -0.00641 -0.20060 D34 -3.11394 -0.00047 0.00000 -0.00660 -0.00659 -3.12053 D35 -3.01217 -0.00462 0.00000 0.01239 0.01256 -2.99961 D36 0.35126 -0.00580 0.00000 0.01228 0.01239 0.36365 D37 -1.07147 0.00217 0.00000 0.02613 0.02614 -1.04533 D38 0.18512 -0.00103 0.00000 -0.00229 -0.00221 0.18291 D39 3.04564 0.00357 0.00000 0.02103 0.02090 3.06654 D40 1.84842 0.00329 0.00000 0.02634 0.02640 1.87482 D41 3.10501 0.00009 0.00000 -0.00208 -0.00194 3.10307 D42 -0.31766 0.00469 0.00000 0.02124 0.02117 -0.29649 Item Value Threshold Converged? Maximum Force 0.035577 0.000450 NO RMS Force 0.010045 0.000300 NO Maximum Displacement 0.125758 0.001800 NO RMS Displacement 0.044064 0.001200 NO Predicted change in Energy=-9.648861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.379460 0.175671 0.389621 2 6 0 -4.766566 0.854501 -0.652906 3 6 0 -3.891347 0.163933 -1.521906 4 6 0 -3.027351 0.584418 1.848411 5 6 0 -2.114572 -0.018541 0.956036 6 6 0 -1.496457 0.582909 -0.130238 7 1 0 -6.096471 0.825742 0.866534 8 1 0 -4.816581 1.929039 -0.689977 9 1 0 -2.038759 -1.091348 1.008184 10 1 0 -1.483892 1.631311 -0.382190 11 1 0 -0.783942 -0.065933 -0.614692 12 1 0 -5.426543 -0.869677 0.649252 13 1 0 -3.662759 0.793458 -2.369234 14 1 0 -3.665227 -0.884691 -1.638728 15 1 0 -3.256067 1.635649 1.934377 16 1 0 -3.263736 -0.044147 2.693863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386835 0.000000 3 C 2.422510 1.413526 0.000000 4 C 2.797778 3.058497 3.504616 0.000000 5 C 3.319343 3.222417 3.054574 1.411756 0.000000 6 C 3.938758 3.322734 2.801389 2.501738 1.387012 7 H 1.078954 2.019449 3.317410 3.231380 4.071405 8 H 2.134634 1.076340 2.159575 3.384193 3.715276 9 H 3.626051 3.739851 3.377746 2.119313 1.076746 10 H 4.229661 3.384180 3.041051 2.907548 2.215992 11 H 4.710181 4.087781 3.245279 3.394513 2.059129 12 H 1.078137 2.259198 2.852912 3.050983 3.433322 13 H 3.307568 2.041543 1.080055 4.270359 3.756813 14 H 2.859574 2.282451 1.079069 3.837356 3.144447 15 H 3.004431 3.096100 3.809911 1.079253 2.235286 16 H 3.135943 3.777159 4.267306 1.079704 2.083572 6 7 8 9 10 6 C 0.000000 7 H 4.713031 0.000000 8 H 3.626100 2.297414 0.000000 9 H 2.096004 4.490026 4.441035 0.000000 10 H 1.078325 4.846044 3.360088 3.107071 0.000000 11 H 1.078596 5.586777 4.499751 2.293419 1.850574 12 H 4.261829 1.835881 3.162025 3.413950 4.781560 13 H 3.122547 4.048974 2.332542 4.194857 3.065583 14 H 3.022078 3.887527 3.184780 3.113559 3.559125 15 H 2.909832 3.140722 3.067331 3.126689 2.916695 16 H 3.389988 3.481412 4.213688 2.332104 3.929009 11 12 13 14 15 11 H 0.000000 12 H 4.878248 0.000000 13 H 3.479160 3.871461 0.000000 14 H 3.165567 2.887440 1.830254 0.000000 15 H 3.937580 3.555161 4.404061 4.391651 0.000000 16 H 4.134778 3.088635 5.147403 4.431597 1.843527 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 -1.704320 -0.931470 -0.259750 2 6 0 -1.534911 0.269314 0.413104 3 6 0 -1.014020 1.390575 -0.272098 4 6 0 1.002828 -1.429162 0.241461 5 6 0 1.547356 -0.271590 -0.355677 6 6 0 1.708205 0.971073 0.239065 7 1 0 -2.219263 -1.630371 0.380962 8 1 0 -1.629601 0.296195 1.484933 9 1 0 1.671491 -0.303097 -1.424779 10 1 0 1.594443 1.220600 1.281936 11 1 0 2.216180 1.675372 -0.400697 12 1 0 -1.619996 -1.200691 -1.300321 13 1 0 -1.129769 2.269107 0.345399 14 1 0 -0.812210 1.571408 -1.316589 15 1 0 0.787293 -1.582181 1.287844 16 1 0 1.110605 -2.308778 -0.375321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4491291 2.6042196 1.8639353 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 213.0809487020 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= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998638 0.001877 0.000221 0.052144 Ang= 5.98 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=4723488. 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) = -231.540153675 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0041 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 0.004716412 0.047583519 0.015410227 2 6 0.031551379 -0.079998142 -0.000573111 3 6 0.003066451 0.055696211 -0.006328673 4 6 0.006063130 -0.030270671 -0.011690021 5 6 -0.029241744 0.039360563 0.002784655 6 6 -0.019469272 -0.024238121 -0.001878678 7 1 -0.000192145 -0.011330787 0.016553160 8 1 -0.006908266 -0.005526845 -0.006508375 9 1 0.007397256 0.002403648 0.006919387 10 1 -0.001964231 -0.005771110 0.008616025 11 1 -0.002465683 0.009244130 -0.010782786 12 1 0.006794520 0.005488001 -0.014849411 13 1 0.014228559 -0.010687572 -0.003584600 14 1 -0.012372895 0.006081229 0.011697079 15 1 0.007862384 -0.006278155 -0.005204014 16 1 -0.009065854 0.008244102 -0.000580865 ------------------------------------------------------------------- Cartesian Forces: Max 0.079998142 RMS 0.020271846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034091334 RMS 0.009873285 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00481 0.01064 0.01181 0.02102 0.02112 Eigenvalues --- 0.02236 0.02251 0.02339 0.02642 0.02739 Eigenvalues --- 0.02850 0.02998 0.03486 0.03768 0.06655 Eigenvalues --- 0.06714 0.09889 0.10346 0.10733 0.11033 Eigenvalues --- 0.11576 0.11838 0.13130 0.13376 0.15633 Eigenvalues --- 0.15674 0.17210 0.21422 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36059 0.36059 0.36059 Eigenvalues --- 0.36060 0.36368 0.36368 0.41285 0.43251 Eigenvalues --- 0.45511 0.455141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D9 D15 1 0.25294 0.24090 0.23739 0.23619 0.23144 D27 D7 D8 D13 D25 1 0.23032 0.22416 0.22065 0.21941 0.21897 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04152 -0.04152 -0.01466 0.02236 2 R2 -0.65193 0.65193 0.00118 0.01064 3 R3 0.00172 -0.00172 -0.01721 0.01181 4 R4 0.00137 -0.00137 -0.00500 0.02102 5 R5 -0.03983 0.03983 0.00283 0.02112 6 R6 -0.00003 0.00003 -0.00014 0.00481 7 R7 0.65172 -0.65172 0.00229 0.02251 8 R8 -0.00171 0.00171 -0.00159 0.02339 9 R9 -0.00148 0.00148 -0.00199 0.02642 10 R10 -0.03707 0.03707 0.00116 0.02739 11 R11 -0.00147 0.00147 -0.00625 0.02850 12 R12 -0.00173 0.00173 -0.00280 0.02998 13 R13 0.03876 -0.03876 0.00096 0.03486 14 R14 -0.00001 0.00001 -0.00099 0.03768 15 R15 0.00138 -0.00138 0.01589 0.06655 16 R16 0.00170 -0.00170 0.00629 0.06714 17 A1 0.07883 -0.07883 0.00322 0.09889 18 A2 -0.00445 0.00445 0.00408 0.10346 19 A3 0.00104 -0.00104 0.00195 0.10733 20 A4 -0.01983 0.01983 -0.00199 0.11033 21 A5 -0.00424 0.00424 -0.01386 0.11576 22 A6 -0.00921 0.00921 -0.00140 0.11838 23 A7 0.00484 -0.00484 -0.01422 0.13130 24 A8 -0.00167 0.00167 -0.00546 0.13376 25 A9 -0.00420 0.00420 -0.00017 0.15633 26 A10 -0.08823 0.08823 -0.00088 0.15674 27 A11 -0.00011 0.00011 0.00111 0.17210 28 A12 0.00926 -0.00926 0.02704 0.21422 29 A13 0.02048 -0.02048 -0.00004 0.36029 30 A14 0.00385 -0.00385 0.00100 0.36030 31 A15 0.01181 -0.01181 -0.00074 0.36030 32 A16 -0.08966 0.08966 -0.00868 0.36032 33 A17 -0.00018 0.00018 -0.00070 0.36059 34 A18 0.02122 -0.02122 -0.00169 0.36059 35 A19 0.00912 -0.00912 -0.00069 0.36059 36 A20 -0.00226 0.00226 0.00073 0.36060 37 A21 0.01449 -0.01449 -0.00018 0.36368 38 A22 0.00825 -0.00825 -0.00266 0.36368 39 A23 -0.00647 0.00647 -0.00583 0.41285 40 A24 -0.00294 0.00294 0.00926 0.43251 41 A25 0.07822 -0.07822 -0.00188 0.45511 42 A26 -0.00179 0.00179 0.00053 0.45514 43 A27 -0.02029 0.02029 0.000001000.00000 44 A28 -0.00368 0.00368 0.000001000.00000 45 A29 0.00180 -0.00180 0.000001000.00000 46 A30 -0.01082 0.01082 0.000001000.00000 47 D1 0.07316 -0.07316 0.000001000.00000 48 D2 0.07968 -0.07968 0.000001000.00000 49 D3 0.04350 -0.04350 0.000001000.00000 50 D4 0.05002 -0.05002 0.000001000.00000 51 D5 -0.01823 0.01823 0.000001000.00000 52 D6 -0.01172 0.01172 0.000001000.00000 53 D7 -0.00300 0.00300 0.000001000.00000 54 D8 0.03480 -0.03480 0.000001000.00000 55 D9 0.08051 -0.08051 0.000001000.00000 56 D10 -0.08445 0.08445 0.000001000.00000 57 D11 -0.04665 0.04665 0.000001000.00000 58 D12 -0.00094 0.00094 0.000001000.00000 59 D13 -0.03649 0.03649 0.000001000.00000 60 D14 0.00132 -0.00132 0.000001000.00000 61 D15 0.04702 -0.04702 0.000001000.00000 62 D16 0.08578 -0.08578 0.000001000.00000 63 D17 0.06427 -0.06427 0.000001000.00000 64 D18 -0.01182 0.01182 0.000001000.00000 65 D19 0.07954 -0.07954 0.000001000.00000 66 D20 0.05803 -0.05803 0.000001000.00000 67 D21 -0.01806 0.01806 0.000001000.00000 68 D22 0.00069 -0.00069 0.000001000.00000 69 D23 0.03632 -0.03632 0.000001000.00000 70 D24 0.08158 -0.08158 0.000001000.00000 71 D25 -0.08181 0.08181 0.000001000.00000 72 D26 -0.04618 0.04618 0.000001000.00000 73 D27 -0.00093 0.00093 0.000001000.00000 74 D28 -0.03486 0.03486 0.000001000.00000 75 D29 0.00077 -0.00077 0.000001000.00000 76 D30 0.04603 -0.04603 0.000001000.00000 77 D31 -0.07973 0.07973 0.000001000.00000 78 D32 -0.07275 0.07275 0.000001000.00000 79 D33 0.00967 -0.00967 0.000001000.00000 80 D34 0.01665 -0.01665 0.000001000.00000 81 D35 -0.06551 0.06551 0.000001000.00000 82 D36 -0.05852 0.05852 0.000001000.00000 83 D37 -0.06709 0.06709 0.000001000.00000 84 D38 0.01797 -0.01797 0.000001000.00000 85 D39 -0.04163 0.04163 0.000001000.00000 86 D40 -0.07445 0.07445 0.000001000.00000 87 D41 0.01061 -0.01061 0.000001000.00000 88 D42 -0.04900 0.04900 0.000001000.00000 RFO step: Lambda0=2.961737248D-02 Lambda=-2.12191618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.151 Iteration 1 RMS(Cart)= 0.03787970 RMS(Int)= 0.00557832 Iteration 2 RMS(Cart)= 0.00842947 RMS(Int)= 0.00014226 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00014206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62074 0.00745 0.00000 -0.01228 -0.01210 2.60864 R2 7.44317 -0.03409 0.00000 0.14464 0.14454 7.58771 R3 2.03893 0.00062 0.00000 -0.00044 -0.00044 2.03849 R4 2.03738 -0.00919 0.00000 -0.00220 -0.00220 2.03518 R5 2.67118 -0.01357 0.00000 0.00892 0.00893 2.68011 R6 2.03399 -0.00497 0.00000 -0.00092 -0.00092 2.03306 R7 6.62276 -0.01967 0.00000 -0.25430 -0.25435 6.36841 R8 2.04101 -0.00041 0.00000 0.00040 0.00040 2.04141 R9 2.03914 -0.00977 0.00000 -0.00144 -0.00144 2.03771 R10 2.66783 -0.01710 0.00000 0.00752 0.00755 2.67538 R11 2.03949 -0.00820 0.00000 -0.00114 -0.00114 2.03835 R12 2.04035 -0.00327 0.00000 -0.00012 -0.00012 2.04022 R13 2.62107 0.00377 0.00000 -0.01198 -0.01181 2.60926 R14 2.03476 -0.00154 0.00000 -0.00029 -0.00029 2.03447 R15 2.03774 -0.00765 0.00000 -0.00191 -0.00191 2.03583 R16 2.03825 -0.00235 0.00000 -0.00099 -0.00099 2.03726 A1 0.94529 -0.01185 0.00000 -0.02990 -0.02962 0.91567 A2 1.90821 0.02024 0.00000 0.01349 0.01346 1.92167 A3 2.31166 -0.01847 0.00000 -0.01100 -0.01122 2.30044 A4 2.27994 0.00511 0.00000 0.00748 0.00744 2.28738 A5 1.74679 -0.00316 0.00000 -0.00154 -0.00174 1.74505 A6 2.03612 -0.00098 0.00000 0.00238 0.00239 2.03851 A7 2.09053 0.03354 0.00000 0.00866 0.00883 2.09936 A8 2.08750 -0.01595 0.00000 -0.00435 -0.00441 2.08309 A9 2.08900 -0.01688 0.00000 -0.00431 -0.00441 2.08459 A10 1.05044 -0.01091 0.00000 0.02118 0.02136 1.07181 A11 1.90561 0.01955 0.00000 0.01259 0.01273 1.91834 A12 2.30644 -0.01818 0.00000 -0.01398 -0.01419 2.29225 A13 2.25538 0.00718 0.00000 -0.00440 -0.00483 2.25055 A14 1.74066 -0.00523 0.00000 -0.00409 -0.00380 1.73686 A15 2.02321 -0.00021 0.00000 -0.00382 -0.00391 2.01929 A16 1.04751 -0.00999 0.00000 0.02145 0.02157 1.06908 A17 1.71249 -0.00291 0.00000 -0.00144 -0.00119 1.71130 A18 2.25133 0.00681 0.00000 -0.00431 -0.00469 2.24665 A19 2.21852 -0.00779 0.00000 -0.00834 -0.00853 2.21000 A20 1.96912 0.01075 0.00000 0.00818 0.00826 1.97738 A21 2.04686 -0.00150 0.00000 -0.00506 -0.00512 2.04174 A22 2.21177 0.01894 0.00000 -0.00085 -0.00068 2.21109 A23 2.02689 -0.00967 0.00000 0.00067 0.00056 2.02745 A24 2.02483 -0.00878 0.00000 0.00034 0.00029 2.02512 A25 0.94278 -0.00843 0.00000 -0.02909 -0.02868 0.91410 A26 1.71414 -0.00069 0.00000 -0.00087 -0.00100 1.71314 A27 2.27618 0.00354 0.00000 0.00748 0.00737 2.28356 A28 2.22658 -0.00828 0.00000 -0.00442 -0.00466 2.22192 A29 1.96633 0.01113 0.00000 0.00697 0.00695 1.97329 A30 2.06261 -0.00204 0.00000 0.00239 0.00239 2.06500 D1 1.04976 0.00230 0.00000 -0.02898 -0.02894 1.02082 D2 -1.89914 -0.00006 0.00000 -0.02845 -0.02845 -1.92760 D3 -3.02178 -0.00311 0.00000 -0.02533 -0.02527 -3.04705 D4 0.31250 -0.00548 0.00000 -0.02480 -0.02479 0.28772 D5 -0.14426 0.00192 0.00000 -0.00082 -0.00097 -0.14523 D6 -3.09316 -0.00045 0.00000 -0.00029 -0.00049 -3.09365 D7 3.06236 0.00728 0.00000 0.00546 0.00542 3.06779 D8 0.77530 0.01386 0.00000 -0.00228 -0.00258 0.77272 D9 -1.64291 0.01428 0.00000 -0.01410 -0.01423 -1.65714 D10 1.57329 -0.00889 0.00000 0.01815 0.01825 1.59154 D11 -0.71378 -0.00232 0.00000 0.01041 0.01025 -0.70353 D12 -3.13198 -0.00190 0.00000 -0.00141 -0.00141 -3.13339 D13 -0.85028 -0.00874 0.00000 0.00678 0.00705 -0.84323 D14 -3.13735 -0.00216 0.00000 -0.00097 -0.00094 -3.13830 D15 0.72763 -0.00174 0.00000 -0.01279 -0.01260 0.71503 D16 -1.14899 0.00358 0.00000 -0.01880 -0.01879 -1.16778 D17 2.95410 0.00449 0.00000 -0.00851 -0.00870 2.94540 D18 0.16306 -0.00143 0.00000 0.00939 0.00925 0.17231 D19 1.79975 0.00606 0.00000 -0.01933 -0.01928 1.78047 D20 -0.38035 0.00697 0.00000 -0.00904 -0.00919 -0.38954 D21 3.11179 0.00105 0.00000 0.00886 0.00877 3.12056 D22 -3.06151 -0.00824 0.00000 -0.00553 -0.00555 -3.06706 D23 -0.82026 -0.01292 0.00000 -0.02045 -0.02045 -0.84071 D24 1.54157 -0.01219 0.00000 -0.03503 -0.03502 1.50655 D25 -1.46959 0.00647 0.00000 0.03164 0.03161 -1.43798 D26 0.77166 0.00179 0.00000 0.01672 0.01671 0.78838 D27 3.13350 0.00252 0.00000 0.00215 0.00214 3.13563 D28 0.89429 0.00684 0.00000 0.01503 0.01502 0.90931 D29 3.13554 0.00216 0.00000 0.00011 0.00012 3.13567 D30 -0.78581 0.00288 0.00000 -0.01446 -0.01445 -0.80026 D31 1.13599 -0.00696 0.00000 0.01670 0.01680 1.15278 D32 -1.78394 -0.00818 0.00000 0.01580 0.01584 -1.76810 D33 -0.20060 0.00046 0.00000 -0.00727 -0.00716 -0.20776 D34 -3.12053 -0.00077 0.00000 -0.00818 -0.00812 -3.12864 D35 -2.99961 -0.00477 0.00000 0.01102 0.01120 -2.98841 D36 0.36365 -0.00600 0.00000 0.01011 0.01024 0.37389 D37 -1.04533 0.00045 0.00000 0.02711 0.02718 -1.01816 D38 0.18291 -0.00108 0.00000 -0.00099 -0.00086 0.18206 D39 3.06654 0.00277 0.00000 0.02226 0.02217 3.08871 D40 1.87482 0.00158 0.00000 0.02805 0.02817 1.90299 D41 3.10307 0.00004 0.00000 -0.00004 0.00013 3.10320 D42 -0.29649 0.00389 0.00000 0.02320 0.02316 -0.27333 Item Value Threshold Converged? Maximum Force 0.034091 0.000450 NO RMS Force 0.009873 0.000300 NO Maximum Displacement 0.134190 0.001800 NO RMS Displacement 0.044495 0.001200 NO Predicted change in Energy=-7.048400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.417661 0.177898 0.405521 2 6 0 -4.774869 0.851581 -0.613581 3 6 0 -3.864928 0.168328 -1.460110 4 6 0 -3.051272 0.579807 1.784221 5 6 0 -2.107173 -0.019912 0.916255 6 6 0 -1.460996 0.584293 -0.143886 7 1 0 -6.137000 0.825309 0.882017 8 1 0 -4.827948 1.925452 -0.651506 9 1 0 -2.028977 -1.092413 0.968023 10 1 0 -1.447584 1.633460 -0.388169 11 1 0 -0.746213 -0.062357 -0.626763 12 1 0 -5.464816 -0.868332 0.656619 13 1 0 -3.613282 0.789466 -2.307363 14 1 0 -3.643243 -0.881446 -1.567717 15 1 0 -3.274714 1.632061 1.863707 16 1 0 -3.309054 -0.040901 2.629141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380434 0.000000 3 C 2.427272 1.418252 0.000000 4 C 2.768057 2.965485 3.370020 0.000000 5 C 3.355489 3.196326 2.961798 1.415752 0.000000 6 C 4.015246 3.357649 2.772068 2.499319 1.380763 7 H 1.078721 2.023093 3.328587 3.224277 4.117655 8 H 2.125797 1.075850 2.160725 3.301531 3.693905 9 H 3.662414 3.717595 3.294846 2.123109 1.076594 10 H 4.302338 3.425342 3.023114 2.898496 2.206856 11 H 4.790173 4.131044 3.236366 3.396840 2.057891 12 H 1.076973 2.246672 2.848656 3.032126 3.472895 13 H 3.315048 2.054761 1.080267 4.135320 3.648996 14 H 2.857348 2.279109 1.078308 3.704211 3.044974 15 H 2.972056 2.999429 3.679487 1.078649 2.233794 16 H 3.072228 3.668840 4.132160 1.079639 2.092592 6 7 8 9 10 6 C 0.000000 7 H 4.793285 0.000000 8 H 3.659611 2.296873 0.000000 9 H 2.090523 4.534415 4.423192 0.000000 10 H 1.077314 4.925150 3.403156 3.099622 0.000000 11 H 1.078073 5.667888 4.540106 2.291253 1.850579 12 H 4.333763 1.836044 3.149924 3.457192 4.846514 13 H 3.058604 4.067257 2.346857 4.096297 3.014279 14 H 2.989629 3.890120 3.181453 3.013360 3.540763 15 H 2.901348 3.131653 2.970676 3.126799 2.899888 16 H 3.390556 3.435119 4.115366 2.345973 3.920806 11 12 13 14 15 11 H 0.000000 12 H 4.955995 0.000000 13 H 3.430758 3.868031 0.000000 14 H 3.154216 2.875060 1.827545 0.000000 15 H 3.932787 3.536323 4.268773 4.269450 0.000000 16 H 4.143613 3.036906 5.015091 4.293229 1.840074 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 -1.819007 -0.788407 -0.255076 2 6 0 -1.498792 0.379238 0.407997 3 6 0 -0.831678 1.428908 -0.273612 4 6 0 0.818835 -1.463460 0.243152 5 6 0 1.510333 -0.382351 -0.354664 6 6 0 1.824867 0.824436 0.237993 7 1 0 -2.402115 -1.430852 0.385930 8 1 0 -1.594229 0.420791 1.478800 9 1 0 1.633646 -0.430360 -1.423094 10 1 0 1.738141 1.082169 1.280421 11 1 0 2.401835 1.471794 -0.402537 12 1 0 -1.762983 -1.061826 -1.295256 13 1 0 -0.839380 2.323808 0.331427 14 1 0 -0.614337 1.573697 -1.319818 15 1 0 0.592090 -1.581627 1.291058 16 1 0 0.819987 -2.357778 -0.361674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5824789 2.6073919 1.8870226 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 214.0179384663 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= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 0.002241 0.000262 0.046693 Ang= 5.36 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=4723531. 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) = -231.540735538 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0039 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 0.007257462 0.043167828 0.017258494 2 6 0.035680350 -0.074791062 -0.008056167 3 6 -0.000498753 0.054716095 -0.008536552 4 6 0.009373867 -0.030488456 -0.007782677 5 6 -0.033694594 0.036704375 0.010269400 6 6 -0.021230177 -0.021856537 -0.005280913 7 1 -0.000420832 -0.011026565 0.015326931 8 1 -0.006273775 -0.004828296 -0.006791714 9 1 0.006699250 0.002160581 0.007168916 10 1 -0.001738061 -0.005077001 0.007983561 11 1 -0.001869828 0.009163836 -0.010449346 12 1 0.006397646 0.004733025 -0.013766347 13 1 0.012272961 -0.010059947 -0.002483538 14 1 -0.011963327 0.005521705 0.010906017 15 1 0.007579262 -0.005781564 -0.004875354 16 1 -0.007571450 0.007741984 -0.000890714 ------------------------------------------------------------------- Cartesian Forces: Max 0.074791062 RMS 0.019751928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036308186 RMS 0.009646692 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00483 0.01057 0.01359 0.02101 0.02111 Eigenvalues --- 0.02174 0.02253 0.02369 0.02752 0.02798 Eigenvalues --- 0.02847 0.02940 0.03522 0.03815 0.06653 Eigenvalues --- 0.06709 0.09699 0.10322 0.10843 0.11068 Eigenvalues --- 0.11545 0.11836 0.13237 0.13472 0.15642 Eigenvalues --- 0.15678 0.17262 0.21370 0.36029 0.36030 Eigenvalues --- 0.36030 0.36035 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36368 0.36370 0.41114 0.43294 Eigenvalues --- 0.45512 0.455151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D9 D15 1 0.25861 0.24587 0.24227 0.24112 0.23638 D7 D8 D27 D13 D14 1 0.22837 0.22477 0.22465 0.22364 0.22004 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04127 -0.04127 -0.02282 0.02369 2 R2 -0.65284 0.65284 0.00018 0.01057 3 R3 0.00172 -0.00172 -0.01523 0.01359 4 R4 0.00127 -0.00127 -0.00499 0.02101 5 R5 -0.03882 0.03882 0.00257 0.02111 6 R6 -0.00008 0.00008 0.00254 0.02174 7 R7 0.64809 -0.64809 -0.00183 0.02253 8 R8 -0.00171 0.00171 -0.00010 0.00483 9 R9 -0.00158 0.00158 -0.00055 0.02752 10 R10 -0.03636 0.03636 -0.00522 0.02798 11 R11 -0.00155 0.00155 0.00365 0.02847 12 R12 -0.00176 0.00176 -0.00239 0.02940 13 R13 0.03871 -0.03871 0.00091 0.03522 14 R14 -0.00003 0.00003 -0.00134 0.03815 15 R15 0.00129 -0.00129 -0.00842 0.06653 16 R16 0.00167 -0.00167 -0.01345 0.06709 17 A1 0.07618 -0.07618 0.00301 0.09699 18 A2 -0.00493 0.00493 0.00352 0.10322 19 A3 0.00299 -0.00299 0.00160 0.10843 20 A4 -0.02082 0.02082 -0.00321 0.11068 21 A5 -0.00303 0.00303 -0.01263 0.11545 22 A6 -0.00886 0.00886 -0.00246 0.11836 23 A7 0.00728 -0.00728 -0.01375 0.13237 24 A8 -0.00338 0.00338 -0.00487 0.13472 25 A9 -0.00542 0.00542 -0.00026 0.15642 26 A10 -0.09089 0.09089 -0.00116 0.15678 27 A11 -0.00075 0.00075 0.00156 0.17262 28 A12 0.01137 -0.01137 0.02510 0.21370 29 A13 0.02207 -0.02207 0.00012 0.36029 30 A14 0.00212 -0.00212 0.00072 0.36030 31 A15 0.01269 -0.01269 -0.00090 0.36030 32 A16 -0.09272 0.09272 -0.00783 0.36035 33 A17 -0.00188 0.00188 -0.00104 0.36059 34 A18 0.02278 -0.02278 -0.00151 0.36059 35 A19 0.01013 -0.01013 -0.00064 0.36059 36 A20 -0.00179 0.00179 0.00099 0.36063 37 A21 0.01539 -0.01539 -0.00016 0.36368 38 A22 0.01199 -0.01199 -0.00236 0.36370 39 A23 -0.00836 0.00836 -0.00633 0.41114 40 A24 -0.00535 0.00535 0.01342 0.43294 41 A25 0.07521 -0.07521 -0.00176 0.45512 42 A26 -0.00127 0.00127 0.00046 0.45515 43 A27 -0.02118 0.02118 0.000001000.00000 44 A28 -0.00254 0.00254 0.000001000.00000 45 A29 0.00172 -0.00172 0.000001000.00000 46 A30 -0.01000 0.01000 0.000001000.00000 47 D1 0.07059 -0.07059 0.000001000.00000 48 D2 0.08026 -0.08026 0.000001000.00000 49 D3 0.03849 -0.03849 0.000001000.00000 50 D4 0.04816 -0.04816 0.000001000.00000 51 D5 -0.01945 0.01945 0.000001000.00000 52 D6 -0.00978 0.00978 0.000001000.00000 53 D7 -0.00364 0.00364 0.000001000.00000 54 D8 0.03555 -0.03555 0.000001000.00000 55 D9 0.08130 -0.08130 0.000001000.00000 56 D10 -0.08586 0.08586 0.000001000.00000 57 D11 -0.04667 0.04667 0.000001000.00000 58 D12 -0.00091 0.00091 0.000001000.00000 59 D13 -0.03790 0.03790 0.000001000.00000 60 D14 0.00129 -0.00129 0.000001000.00000 61 D15 0.04705 -0.04705 0.000001000.00000 62 D16 0.08975 -0.08975 0.000001000.00000 63 D17 0.07031 -0.07031 0.000001000.00000 64 D18 -0.00947 0.00947 0.000001000.00000 65 D19 0.08030 -0.08030 0.000001000.00000 66 D20 0.06086 -0.06086 0.000001000.00000 67 D21 -0.01892 0.01892 0.000001000.00000 68 D22 0.00148 -0.00148 0.000001000.00000 69 D23 0.03695 -0.03695 0.000001000.00000 70 D24 0.08193 -0.08193 0.000001000.00000 71 D25 -0.08125 0.08125 0.000001000.00000 72 D26 -0.04578 0.04578 0.000001000.00000 73 D27 -0.00080 0.00080 0.000001000.00000 74 D28 -0.03490 0.03490 0.000001000.00000 75 D29 0.00057 -0.00057 0.000001000.00000 76 D30 0.04555 -0.04555 0.000001000.00000 77 D31 -0.08430 0.08430 0.000001000.00000 78 D32 -0.07377 0.07377 0.000001000.00000 79 D33 0.00701 -0.00701 0.000001000.00000 80 D34 0.01754 -0.01754 0.000001000.00000 81 D35 -0.07217 0.07217 0.000001000.00000 82 D36 -0.06164 0.06164 0.000001000.00000 83 D37 -0.06503 0.06503 0.000001000.00000 84 D38 0.01968 -0.01968 0.000001000.00000 85 D39 -0.03599 0.03599 0.000001000.00000 86 D40 -0.07589 0.07589 0.000001000.00000 87 D41 0.00883 -0.00883 0.000001000.00000 88 D42 -0.04684 0.04684 0.000001000.00000 RFO step: Lambda0=3.755098872D-02 Lambda=-1.85792062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.03708290 RMS(Int)= 0.00598137 Iteration 2 RMS(Cart)= 0.00905203 RMS(Int)= 0.00015684 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00015659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60864 0.01206 0.00000 -0.01105 -0.01084 2.59780 R2 7.58771 -0.03631 0.00000 0.13678 0.13664 7.72436 R3 2.03849 0.00043 0.00000 -0.00052 -0.00052 2.03797 R4 2.03518 -0.00809 0.00000 -0.00225 -0.00225 2.03294 R5 2.68011 -0.01835 0.00000 0.00674 0.00672 2.68683 R6 2.03306 -0.00427 0.00000 -0.00090 -0.00090 2.03216 R7 6.36841 -0.01335 0.00000 -0.25834 -0.25832 6.11009 R8 2.04141 -0.00098 0.00000 0.00020 0.00020 2.04161 R9 2.03771 -0.00892 0.00000 -0.00158 -0.00158 2.03613 R10 2.67538 -0.02117 0.00000 0.00550 0.00550 2.68088 R11 2.03835 -0.00757 0.00000 -0.00129 -0.00129 2.03706 R12 2.04022 -0.00334 0.00000 -0.00028 -0.00028 2.03994 R13 2.60926 0.00916 0.00000 -0.01074 -0.01055 2.59872 R14 2.03447 -0.00132 0.00000 -0.00028 -0.00028 2.03418 R15 2.03583 -0.00678 0.00000 -0.00197 -0.00197 2.03385 R16 2.03726 -0.00206 0.00000 -0.00102 -0.00102 2.03624 A1 0.91567 -0.01106 0.00000 -0.02947 -0.02922 0.88645 A2 1.92167 0.01886 0.00000 0.01501 0.01498 1.93665 A3 2.30044 -0.01734 0.00000 -0.01314 -0.01334 2.28710 A4 2.28738 0.00452 0.00000 0.00822 0.00824 2.29563 A5 1.74505 -0.00279 0.00000 -0.00253 -0.00277 1.74228 A6 2.03851 -0.00092 0.00000 0.00235 0.00236 2.04087 A7 2.09936 0.03055 0.00000 0.00889 0.00909 2.10845 A8 2.08309 -0.01435 0.00000 -0.00416 -0.00423 2.07886 A9 2.08459 -0.01552 0.00000 -0.00457 -0.00470 2.07989 A10 1.07181 -0.00999 0.00000 0.02125 0.02144 1.09325 A11 1.91834 0.01795 0.00000 0.01460 0.01471 1.93305 A12 2.29225 -0.01695 0.00000 -0.01661 -0.01683 2.27542 A13 2.25055 0.00779 0.00000 -0.00347 -0.00396 2.24659 A14 1.73686 -0.00578 0.00000 -0.00425 -0.00389 1.73297 A15 2.01929 0.00010 0.00000 -0.00406 -0.00415 2.01515 A16 1.06908 -0.00976 0.00000 0.02133 0.02145 1.09053 A17 1.71130 -0.00357 0.00000 -0.00135 -0.00106 1.71024 A18 2.24665 0.00777 0.00000 -0.00327 -0.00368 2.24297 A19 2.21000 -0.00728 0.00000 -0.00971 -0.00989 2.20011 A20 1.97738 0.01002 0.00000 0.00922 0.00927 1.98666 A21 2.04174 -0.00131 0.00000 -0.00552 -0.00558 2.03615 A22 2.21109 0.01717 0.00000 -0.00208 -0.00188 2.20921 A23 2.02745 -0.00890 0.00000 0.00116 0.00103 2.02848 A24 2.02512 -0.00780 0.00000 0.00128 0.00122 2.02634 A25 0.91410 -0.00731 0.00000 -0.02828 -0.02790 0.88620 A26 1.71314 -0.00034 0.00000 -0.00136 -0.00152 1.71162 A27 2.28356 0.00283 0.00000 0.00812 0.00806 2.29162 A28 2.22192 -0.00789 0.00000 -0.00568 -0.00591 2.21601 A29 1.97329 0.01048 0.00000 0.00802 0.00802 1.98131 A30 2.06500 -0.00202 0.00000 0.00192 0.00191 2.06691 D1 1.02082 0.00347 0.00000 -0.02902 -0.02905 0.99177 D2 -1.92760 0.00124 0.00000 -0.02944 -0.02950 -1.95709 D3 -3.04705 -0.00243 0.00000 -0.02538 -0.02536 -3.07241 D4 0.28772 -0.00465 0.00000 -0.02579 -0.02581 0.26191 D5 -0.14523 0.00179 0.00000 -0.00207 -0.00226 -0.14749 D6 -3.09365 -0.00044 0.00000 -0.00248 -0.00271 -3.09635 D7 3.06779 0.00642 0.00000 0.00609 0.00604 3.07383 D8 0.77272 0.01322 0.00000 -0.00131 -0.00165 0.77107 D9 -1.65714 0.01391 0.00000 -0.01267 -0.01284 -1.66998 D10 1.59154 -0.00899 0.00000 0.01738 0.01751 1.60904 D11 -0.70353 -0.00219 0.00000 0.00997 0.00982 -0.69371 D12 -3.13339 -0.00150 0.00000 -0.00138 -0.00137 -3.13476 D13 -0.84323 -0.00882 0.00000 0.00633 0.00664 -0.83659 D14 -3.13830 -0.00202 0.00000 -0.00107 -0.00105 -3.13934 D15 0.71503 -0.00133 0.00000 -0.01243 -0.01224 0.70279 D16 -1.16778 0.00512 0.00000 -0.01819 -0.01820 -1.18598 D17 2.94540 0.00430 0.00000 -0.00963 -0.00984 2.93555 D18 0.17231 -0.00107 0.00000 0.00993 0.00977 0.18208 D19 1.78047 0.00748 0.00000 -0.01773 -0.01770 1.76277 D20 -0.38954 0.00667 0.00000 -0.00916 -0.00934 -0.39888 D21 3.12056 0.00129 0.00000 0.01039 0.01027 3.13083 D22 -3.06706 -0.00774 0.00000 -0.00667 -0.00669 -3.07374 D23 -0.84071 -0.01176 0.00000 -0.02240 -0.02242 -0.86312 D24 1.50655 -0.01073 0.00000 -0.03626 -0.03627 1.47028 D25 -1.43798 0.00537 0.00000 0.03173 0.03172 -1.40626 D26 0.78838 0.00134 0.00000 0.01600 0.01599 0.80436 D27 3.13563 0.00237 0.00000 0.00214 0.00213 3.13776 D28 0.90931 0.00605 0.00000 0.01596 0.01598 0.92529 D29 3.13567 0.00203 0.00000 0.00023 0.00025 3.13591 D30 -0.80026 0.00306 0.00000 -0.01362 -0.01361 -0.81387 D31 1.15278 -0.00830 0.00000 0.01632 0.01645 1.16923 D32 -1.76810 -0.00956 0.00000 0.01408 0.01417 -1.75393 D33 -0.20776 0.00016 0.00000 -0.00744 -0.00730 -0.21506 D34 -3.12864 -0.00110 0.00000 -0.00967 -0.00958 -3.13822 D35 -2.98841 -0.00467 0.00000 0.01250 0.01269 -2.97572 D36 0.37389 -0.00594 0.00000 0.01026 0.01041 0.38430 D37 -1.01816 -0.00119 0.00000 0.02713 0.02727 -0.99088 D38 0.18206 -0.00106 0.00000 -0.00036 -0.00020 0.18185 D39 3.08871 0.00185 0.00000 0.02159 0.02155 3.11026 D40 1.90299 -0.00005 0.00000 0.02936 0.02953 1.93252 D41 3.10320 0.00007 0.00000 0.00186 0.00205 3.10525 D42 -0.27333 0.00299 0.00000 0.02382 0.02381 -0.24953 Item Value Threshold Converged? Maximum Force 0.036308 0.000450 NO RMS Force 0.009647 0.000300 NO Maximum Displacement 0.137719 0.001800 NO RMS Displacement 0.044259 0.001200 NO Predicted change in Energy= 1.448005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.454012 0.179946 0.420633 2 6 0 -4.781839 0.848802 -0.574658 3 6 0 -3.838785 0.173732 -1.397137 4 6 0 -3.074393 0.575093 1.718788 5 6 0 -2.101248 -0.022183 0.876858 6 6 0 -1.427817 0.585512 -0.156738 7 1 0 -6.176262 0.823056 0.897930 8 1 0 -4.838312 1.921963 -0.614185 9 1 0 -2.020760 -1.094345 0.929021 10 1 0 -1.413881 1.635826 -0.391266 11 1 0 -0.710252 -0.057362 -0.639322 12 1 0 -5.500396 -0.867629 0.660942 13 1 0 -3.563417 0.784584 -2.244625 14 1 0 -3.624370 -0.877661 -1.494839 15 1 0 -3.289807 1.628818 1.791376 16 1 0 -3.354179 -0.035860 2.563629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374696 0.000000 3 C 2.431724 1.421810 0.000000 4 C 2.739331 2.872313 3.233322 0.000000 5 C 3.389693 3.170344 2.868531 1.418660 0.000000 6 C 4.087553 3.390199 2.742430 2.495780 1.375181 7 H 1.078447 2.028199 3.339573 3.218212 4.161804 8 H 2.117677 1.075373 2.160643 3.219974 3.673477 9 H 3.697227 3.696001 3.213135 2.126240 1.076443 10 H 4.370517 3.463550 3.004938 2.887002 2.197636 11 H 4.866526 4.171707 3.227291 3.398506 2.057889 12 H 1.075785 2.233644 2.842722 3.014295 3.509359 13 H 3.323182 2.068204 1.080372 3.998959 3.540122 14 H 2.852220 2.273135 1.077472 3.569366 2.945622 15 H 2.943119 2.903912 3.547572 1.077965 2.230431 16 H 3.008039 3.559450 3.995802 1.079491 2.101243 6 7 8 9 10 6 C 0.000000 7 H 4.869957 0.000000 8 H 3.691454 2.298738 0.000000 9 H 2.086235 4.576635 4.406608 0.000000 10 H 1.076269 5.000289 3.443587 3.092781 0.000000 11 H 1.077531 5.745915 4.578126 2.291825 1.850273 12 H 4.400695 1.836130 3.137853 3.497303 4.906529 13 H 2.993274 4.087064 2.361636 3.997773 2.963116 14 H 2.959094 3.889722 3.176020 2.914380 3.524450 15 H 2.889748 3.127159 2.875852 3.125661 2.878033 16 H 3.390778 3.387690 4.016743 2.360157 3.910332 11 12 13 14 15 11 H 0.000000 12 H 5.029184 0.000000 13 H 3.380299 3.863161 0.000000 14 H 3.145931 2.857791 1.824541 0.000000 15 H 3.924997 3.520913 4.132420 4.146515 0.000000 16 H 4.153276 2.986353 4.882234 4.153649 1.836211 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 -1.909717 -0.661084 -0.250247 2 6 0 -1.462262 0.462922 0.402580 3 6 0 -0.674703 1.433530 -0.275073 4 6 0 0.661849 -1.464183 0.245749 5 6 0 1.472800 -0.466591 -0.354056 6 6 0 1.915998 0.693580 0.236454 7 1 0 -2.546085 -1.251358 0.389800 8 1 0 -1.558138 0.519700 1.472164 9 1 0 1.594629 -0.531098 -1.421636 10 1 0 1.852392 0.954596 1.278654 11 1 0 2.546746 1.288141 -0.403645 12 1 0 -1.876910 -0.933962 -1.290331 13 1 0 -0.586265 2.334385 0.314709 14 1 0 -0.450959 1.542434 -1.323416 15 1 0 0.432225 -1.548585 1.295586 16 1 0 0.568572 -2.363298 -0.344330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7693690 2.5967282 1.9105977 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 215.0748483470 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= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.002664 0.000149 0.038792 Ang= 4.46 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=4723673. 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) = -231.539113442 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0037 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 0.009482363 0.038535562 0.018615541 2 6 0.039446834 -0.068706875 -0.014880991 3 6 -0.004297909 0.052921683 -0.012628679 4 6 0.012900880 -0.030391856 -0.001886158 5 6 -0.037844012 0.033744131 0.017197409 6 6 -0.022523690 -0.019447731 -0.008345610 7 1 -0.000601876 -0.010618032 0.013924316 8 1 -0.005639946 -0.004104416 -0.006893089 9 1 0.005999150 0.001926542 0.007219803 10 1 -0.001530597 -0.004350539 0.007282073 11 1 -0.001282874 0.008992342 -0.009969315 12 1 0.005966405 0.003960487 -0.012524045 13 1 0.010007627 -0.009375572 -0.001635796 14 1 -0.011300992 0.004930869 0.010068640 15 1 0.007122714 -0.005237873 -0.004570351 16 1 -0.005904076 0.007221277 -0.000973749 ------------------------------------------------------------------- Cartesian Forces: Max 0.068706875 RMS 0.019313271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037982122 RMS 0.009497787 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00483 0.01034 0.01070 0.02073 0.02101 Eigenvalues --- 0.02111 0.02163 0.02520 0.02764 0.02840 Eigenvalues --- 0.02932 0.03171 0.03563 0.03885 0.06616 Eigenvalues --- 0.06788 0.09556 0.10287 0.10931 0.11095 Eigenvalues --- 0.11518 0.11834 0.13370 0.13591 0.15653 Eigenvalues --- 0.15688 0.17320 0.21303 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36059 0.36059 0.36060 Eigenvalues --- 0.36064 0.36368 0.36370 0.40917 0.43652 Eigenvalues --- 0.45512 0.455191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D9 D10 D15 D11 1 0.26199 0.24924 0.24553 0.24315 0.24251 D7 D8 D13 D14 D27 1 0.23278 0.22976 0.22669 0.22367 0.21866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04084 -0.00024 0.00213 0.00483 2 R2 -0.65481 -0.05551 -0.02592 0.01034 3 R3 0.00172 0.00012 -0.02909 0.01070 4 R4 0.00111 -0.00010 0.00358 0.02073 5 R5 -0.03777 0.00007 -0.01042 0.02101 6 R6 -0.00016 -0.00012 0.00587 0.02111 7 R7 0.64189 0.00648 -0.00243 0.02163 8 R8 -0.00173 0.00014 0.00806 0.02520 9 R9 -0.00174 -0.00011 0.00534 0.02764 10 R10 -0.03570 0.00005 0.00054 0.02840 11 R11 -0.00169 -0.00008 -0.00112 0.02932 12 R12 -0.00182 0.00003 0.00029 0.03171 13 R13 0.03853 -0.00048 0.00053 0.03563 14 R14 -0.00005 -0.00003 -0.00447 0.03885 15 R15 0.00116 -0.00006 -0.00544 0.06616 16 R16 0.00163 0.00003 0.02637 0.06788 17 A1 0.07338 -0.01135 0.00748 0.09556 18 A2 -0.00510 -0.00561 0.00589 0.10287 19 A3 0.00447 0.00147 -0.00032 0.10931 20 A4 -0.02208 -0.00812 0.00799 0.11095 21 A5 -0.00162 0.01500 -0.02198 0.11518 22 A6 -0.00852 0.00308 -0.00734 0.11834 23 A7 0.00965 -0.00163 -0.02686 0.13370 24 A8 -0.00516 -0.00208 -0.00923 0.13591 25 A9 -0.00651 0.00298 -0.00074 0.15653 26 A10 -0.09399 0.00778 -0.00285 0.15688 27 A11 -0.00073 0.00664 0.00412 0.17320 28 A12 0.01315 -0.00224 0.04566 0.21303 29 A13 0.02427 0.01000 0.00025 0.36029 30 A14 -0.00016 -0.01666 0.00112 0.36030 31 A15 0.01357 -0.00246 -0.00237 0.36030 32 A16 -0.09619 -0.01554 -0.01372 0.36036 33 A17 -0.00400 0.01508 -0.00220 0.36059 34 A18 0.02495 -0.01010 -0.00155 0.36059 35 A19 0.01098 0.00504 -0.00298 0.36060 36 A20 -0.00081 -0.00660 0.00149 0.36064 37 A21 0.01624 0.00387 -0.00037 0.36368 38 A22 0.01536 0.00054 -0.00397 0.36370 39 A23 -0.00994 -0.00276 -0.01354 0.40917 40 A24 -0.00768 0.00155 0.03708 0.43652 41 A25 0.07223 0.01263 -0.00300 0.45512 42 A26 -0.00054 -0.01339 0.00282 0.45519 43 A27 -0.02238 0.00633 0.000001000.00000 44 A28 -0.00163 -0.00223 0.000001000.00000 45 A29 0.00169 0.00658 0.000001000.00000 46 A30 -0.00919 -0.00380 0.000001000.00000 47 D1 0.06834 0.07413 0.000001000.00000 48 D2 0.08115 0.07820 0.000001000.00000 49 D3 0.03334 0.06927 0.000001000.00000 50 D4 0.04615 0.07334 0.000001000.00000 51 D5 -0.02075 0.06333 0.000001000.00000 52 D6 -0.00794 0.06740 0.000001000.00000 53 D7 -0.00411 0.23278 0.000001000.00000 54 D8 0.03686 0.22976 0.000001000.00000 55 D9 0.08278 0.24924 0.000001000.00000 56 D10 -0.08778 0.24553 0.000001000.00000 57 D11 -0.04681 0.24251 0.000001000.00000 58 D12 -0.00089 0.26199 0.000001000.00000 59 D13 -0.03976 0.22669 0.000001000.00000 60 D14 0.00120 0.22367 0.000001000.00000 61 D15 0.04713 0.24315 0.000001000.00000 62 D16 0.09427 0.08468 0.000001000.00000 63 D17 0.07681 0.07497 0.000001000.00000 64 D18 -0.00680 0.06902 0.000001000.00000 65 D19 0.08160 0.08006 0.000001000.00000 66 D20 0.06414 0.07035 0.000001000.00000 67 D21 -0.01947 0.06440 0.000001000.00000 68 D22 0.00209 0.19218 0.000001000.00000 69 D23 0.03733 0.19305 0.000001000.00000 70 D24 0.08210 0.20821 0.000001000.00000 71 D25 -0.08063 0.20264 0.000001000.00000 72 D26 -0.04539 0.20351 0.000001000.00000 73 D27 -0.00061 0.21866 0.000001000.00000 74 D28 -0.03487 0.18751 0.000001000.00000 75 D29 0.00038 0.18838 0.000001000.00000 76 D30 0.04515 0.20353 0.000001000.00000 77 D31 -0.08957 0.06920 0.000001000.00000 78 D32 -0.07553 0.07285 0.000001000.00000 79 D33 0.00411 0.06440 0.000001000.00000 80 D34 0.01814 0.06806 0.000001000.00000 81 D35 -0.07919 0.05688 0.000001000.00000 82 D36 -0.06516 0.06054 0.000001000.00000 83 D37 -0.06336 0.07372 0.000001000.00000 84 D38 0.02142 0.06780 0.000001000.00000 85 D39 -0.03037 0.07061 0.000001000.00000 86 D40 -0.07764 0.06960 0.000001000.00000 87 D41 0.00715 0.06369 0.000001000.00000 88 D42 -0.04464 0.06649 0.000001000.00000 RFO step: Lambda0=5.630293227D-03 Lambda=-5.34746650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.12600443 RMS(Int)= 0.04267456 Iteration 2 RMS(Cart)= 0.05344183 RMS(Int)= 0.00320380 Iteration 3 RMS(Cart)= 0.00145343 RMS(Int)= 0.00303200 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00303200 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00303200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59780 0.01617 0.00000 0.01437 0.01878 2.61658 R2 7.72436 -0.03798 0.00000 -0.21118 -0.21524 7.50911 R3 2.03797 0.00023 0.00000 0.00043 0.00043 2.03840 R4 2.03294 -0.00691 0.00000 -0.00833 -0.00833 2.02461 R5 2.68683 -0.02262 0.00000 -0.02683 -0.02074 2.66609 R6 2.03216 -0.00355 0.00000 -0.00436 -0.00436 2.02780 R7 6.11009 -0.00515 0.00000 -0.02616 -0.03060 6.07949 R8 2.04161 -0.00147 0.00000 -0.00148 -0.00148 2.04012 R9 2.03613 -0.00797 0.00000 -0.00962 -0.00962 2.02651 R10 2.68088 -0.02489 0.00000 -0.02892 -0.02311 2.65777 R11 2.03706 -0.00685 0.00000 -0.00824 -0.00824 2.02882 R12 2.03994 -0.00332 0.00000 -0.00384 -0.00384 2.03610 R13 2.59872 0.01408 0.00000 0.01165 0.01711 2.61583 R14 2.03418 -0.00112 0.00000 -0.00139 -0.00139 2.03279 R15 2.03385 -0.00585 0.00000 -0.00701 -0.00701 2.02684 R16 2.03624 -0.00175 0.00000 -0.00205 -0.00205 2.03419 A1 0.88645 -0.00989 0.00000 0.00635 0.01247 0.89892 A2 1.93665 0.01719 0.00000 0.05706 0.05494 1.99160 A3 2.28710 -0.01597 0.00000 -0.04833 -0.04824 2.23886 A4 2.29563 0.00390 0.00000 0.01569 0.01280 2.30842 A5 1.74228 -0.00250 0.00000 -0.03337 -0.03481 1.70746 A6 2.04087 -0.00079 0.00000 -0.00681 -0.00543 2.03544 A7 2.10845 0.02722 0.00000 0.05347 0.05751 2.16596 A8 2.07886 -0.01268 0.00000 -0.02118 -0.02296 2.05590 A9 2.07989 -0.01392 0.00000 -0.03140 -0.03317 2.04673 A10 1.09325 -0.00894 0.00000 -0.05347 -0.04673 1.04652 A11 1.93305 0.01612 0.00000 0.04558 0.04200 1.97505 A12 2.27542 -0.01553 0.00000 -0.04477 -0.04358 2.23184 A13 2.24659 0.00852 0.00000 0.00531 0.00352 2.25011 A14 1.73297 -0.00641 0.00000 0.00860 0.00627 1.73924 A15 2.01515 0.00039 0.00000 0.00530 0.00673 2.02187 A16 1.09053 -0.00937 0.00000 -0.02180 -0.01334 1.07719 A17 1.71024 -0.00432 0.00000 -0.02802 -0.03168 1.67856 A18 2.24297 0.00880 0.00000 0.03203 0.03064 2.27360 A19 2.20011 -0.00671 0.00000 -0.02861 -0.02887 2.17124 A20 1.98666 0.00917 0.00000 0.04000 0.03659 2.02325 A21 2.03615 -0.00112 0.00000 -0.00518 -0.00305 2.03310 A22 2.20921 0.01521 0.00000 0.01468 0.02268 2.23189 A23 2.02848 -0.00793 0.00000 -0.00594 -0.00931 2.01917 A24 2.02634 -0.00684 0.00000 -0.00782 -0.01196 2.01437 A25 0.88620 -0.00591 0.00000 -0.02036 -0.01398 0.87222 A26 1.71162 -0.00012 0.00000 0.01106 0.01057 1.72219 A27 2.29162 0.00213 0.00000 -0.00495 -0.00740 2.28421 A28 2.21601 -0.00735 0.00000 -0.02098 -0.01876 2.19725 A29 1.98131 0.00960 0.00000 0.02177 0.01779 1.99910 A30 2.06691 -0.00192 0.00000 -0.00094 0.00029 2.06720 D1 0.99177 0.00456 0.00000 -0.09484 -0.09043 0.90134 D2 -1.95709 0.00244 0.00000 -0.09653 -0.09501 -2.05210 D3 -3.07241 -0.00163 0.00000 -0.11719 -0.11315 3.09763 D4 0.26191 -0.00375 0.00000 -0.11889 -0.11772 0.14418 D5 -0.14749 0.00166 0.00000 -0.10415 -0.10407 -0.25156 D6 -3.09635 -0.00046 0.00000 -0.10584 -0.10865 3.07818 D7 3.07383 0.00551 0.00000 -0.28816 -0.28594 2.78789 D8 0.77107 0.01248 0.00000 -0.25911 -0.25676 0.51432 D9 -1.66998 0.01349 0.00000 -0.26808 -0.26409 -1.93408 D10 1.60904 -0.00909 0.00000 -0.37241 -0.37446 1.23458 D11 -0.69371 -0.00212 0.00000 -0.34335 -0.34528 -1.03899 D12 -3.13476 -0.00110 0.00000 -0.35232 -0.35262 2.79580 D13 -0.83659 -0.00881 0.00000 -0.32742 -0.32702 -1.16361 D14 -3.13934 -0.00184 0.00000 -0.29837 -0.29784 2.84600 D15 0.70279 -0.00083 0.00000 -0.30733 -0.30518 0.39761 D16 -1.18598 0.00660 0.00000 -0.07250 -0.07727 -1.26325 D17 2.93555 0.00389 0.00000 -0.05586 -0.05919 2.87636 D18 0.18208 -0.00073 0.00000 -0.08032 -0.08040 0.10168 D19 1.76277 0.00886 0.00000 -0.06968 -0.07167 1.69110 D20 -0.39888 0.00615 0.00000 -0.05304 -0.05360 -0.45248 D21 3.13083 0.00153 0.00000 -0.07750 -0.07480 3.05603 D22 -3.07374 -0.00709 0.00000 -0.27590 -0.27530 2.93414 D23 -0.86312 -0.01044 0.00000 -0.28882 -0.28762 -1.15074 D24 1.47028 -0.00917 0.00000 -0.30112 -0.30303 1.16725 D25 -1.40626 0.00425 0.00000 -0.25684 -0.25467 -1.66092 D26 0.80436 0.00090 0.00000 -0.26976 -0.26698 0.53738 D27 3.13776 0.00218 0.00000 -0.28207 -0.28239 2.85537 D28 0.92529 0.00522 0.00000 -0.23215 -0.23202 0.69327 D29 3.13591 0.00187 0.00000 -0.24506 -0.24434 2.89158 D30 -0.81387 0.00314 0.00000 -0.25737 -0.25975 -1.07362 D31 1.16923 -0.00957 0.00000 -0.13174 -0.13034 1.03889 D32 -1.75393 -0.01087 0.00000 -0.13568 -0.13655 -1.89048 D33 -0.21506 -0.00011 0.00000 -0.09316 -0.09462 -0.30968 D34 -3.13822 -0.00142 0.00000 -0.09709 -0.10083 3.04413 D35 -2.97572 -0.00439 0.00000 -0.11274 -0.10993 -3.08565 D36 0.38430 -0.00569 0.00000 -0.11668 -0.11614 0.26816 D37 -0.99088 -0.00280 0.00000 -0.09540 -0.10055 -1.09143 D38 0.18185 -0.00103 0.00000 -0.07459 -0.07578 0.10608 D39 3.11026 0.00085 0.00000 -0.07477 -0.07888 3.03138 D40 1.93252 -0.00162 0.00000 -0.09127 -0.09408 1.83843 D41 3.10525 0.00015 0.00000 -0.07046 -0.06931 3.03594 D42 -0.24953 0.00203 0.00000 -0.07063 -0.07241 -0.32194 Item Value Threshold Converged? Maximum Force 0.037982 0.000450 NO RMS Force 0.009498 0.000300 NO Maximum Displacement 0.425960 0.001800 NO RMS Displacement 0.165007 0.001200 NO Predicted change in Energy=-1.668226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.402858 0.051212 0.416380 2 6 0 -4.752383 0.828477 -0.526991 3 6 0 -3.768688 0.339712 -1.412371 4 6 0 -3.086031 0.706067 1.710077 5 6 0 -2.180568 -0.013690 0.909991 6 6 0 -1.497025 0.429510 -0.209138 7 1 0 -6.094485 0.598650 1.037269 8 1 0 -4.879765 1.892563 -0.472516 9 1 0 -2.152779 -1.075940 1.077317 10 1 0 -1.489904 1.434140 -0.584703 11 1 0 -0.774951 -0.268081 -0.597361 12 1 0 -5.436580 -1.017311 0.486865 13 1 0 -3.566228 1.009992 -2.234103 14 1 0 -3.450895 -0.675482 -1.547974 15 1 0 -3.167446 1.776523 1.721258 16 1 0 -3.469145 0.185949 2.572409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384632 0.000000 3 C 2.469428 1.410832 0.000000 4 C 2.733162 2.792165 3.217130 0.000000 5 C 3.260524 3.064049 2.835557 1.406432 0.000000 6 C 3.973652 3.295082 2.572214 2.506953 1.384236 7 H 1.078675 2.073877 3.387789 3.084640 3.963572 8 H 2.110529 1.073066 2.128183 3.064142 3.582009 9 H 3.502902 3.599799 3.288431 2.108767 1.075707 10 H 4.269176 3.318724 2.660012 2.888551 2.192565 11 H 4.748383 4.126422 3.161663 3.407980 2.076676 12 H 1.071376 2.214263 2.868880 3.160912 3.433351 13 H 3.364153 2.086659 1.079587 3.984911 3.585150 14 H 2.863028 2.235659 1.072381 3.557626 2.844871 15 H 3.110702 2.909543 3.499364 1.073606 2.199306 16 H 2.899286 3.415526 3.998980 1.077458 2.112799 6 7 8 9 10 6 C 0.000000 7 H 4.766422 0.000000 8 H 3.694972 2.330065 0.000000 9 H 2.085992 4.282862 4.318616 0.000000 10 H 1.072558 4.952878 3.422557 3.082567 0.000000 11 H 1.076448 5.632111 4.640416 2.314215 1.846314 12 H 4.254152 1.829512 3.114132 3.336978 4.768031 13 H 2.952802 4.154896 2.368016 4.161064 2.685431 14 H 2.613637 3.910941 3.129398 2.955947 3.037085 15 H 2.886379 3.228433 2.785345 3.095280 2.872078 16 H 3.418418 3.069102 3.764830 2.358068 3.929724 11 12 13 14 15 11 H 0.000000 12 H 4.844344 0.000000 13 H 3.479025 3.874511 0.000000 14 H 2.868853 2.863627 1.823430 0.000000 15 H 3.909020 3.805023 4.048639 4.096407 0.000000 16 H 4.184766 3.109361 4.877604 4.209507 1.829045 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 -1.866341 -0.613934 -0.384668 2 6 0 -1.415552 0.450557 0.377471 3 6 0 -0.583120 1.478404 -0.113481 4 6 0 0.614991 -1.465967 0.381626 5 6 0 1.393085 -0.542483 -0.339345 6 6 0 1.857611 0.690894 0.083866 7 1 0 -2.458915 -1.328996 0.164041 8 1 0 -1.568207 0.406253 1.438699 9 1 0 1.485905 -0.733747 -1.393834 10 1 0 1.765213 1.091501 1.074501 11 1 0 2.525472 1.177773 -0.605808 12 1 0 -1.850565 -0.720731 -1.450591 13 1 0 -0.548686 2.342237 0.533137 14 1 0 -0.258707 1.637060 -1.123225 15 1 0 0.499897 -1.459487 1.449025 16 1 0 0.404552 -2.396685 -0.118768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6786210 2.7724905 1.9913561 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 217.2484989807 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= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000306 0.001005 0.010945 Ang= 1.26 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=4723929. 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) = -231.550614405 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0035 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 0.018165575 0.043116041 0.004281352 2 6 0.020338775 -0.048085230 -0.004283822 3 6 0.001108248 0.023014144 -0.005664850 4 6 0.017538998 -0.036364081 -0.004787070 5 6 -0.026993950 0.028599435 0.020699484 6 6 -0.031311859 -0.004873901 -0.003898013 7 1 -0.000247978 -0.008770193 0.003920936 8 1 -0.005816703 -0.000309336 -0.004652721 9 1 0.005556897 0.000613446 0.005806674 10 1 0.005327359 0.000791658 0.011043235 11 1 -0.004484398 0.004378871 -0.012323865 12 1 0.008334063 0.001288968 -0.005362499 13 1 0.010062351 -0.005488050 0.000871538 14 1 -0.015700664 -0.001114721 0.001712536 15 1 -0.000902337 -0.002259455 -0.006662840 16 1 -0.000974378 0.005462402 -0.000700074 ------------------------------------------------------------------- Cartesian Forces: Max 0.048085230 RMS 0.015330472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035403280 RMS 0.007424273 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00573 0.01065 0.01133 0.02097 0.02107 Eigenvalues --- 0.02170 0.02209 0.02512 0.02771 0.02814 Eigenvalues --- 0.02960 0.03147 0.03526 0.03853 0.06448 Eigenvalues --- 0.06793 0.09377 0.10211 0.10791 0.11343 Eigenvalues --- 0.11508 0.11970 0.13425 0.13578 0.15716 Eigenvalues --- 0.15738 0.17509 0.21495 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36059 0.36060 0.36060 Eigenvalues --- 0.36071 0.36368 0.36375 0.40688 0.43560 Eigenvalues --- 0.45511 0.458331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D15 D10 D9 D11 1 0.34902 0.31755 0.29517 0.28275 0.27701 D13 D14 D7 D8 D27 1 0.26370 0.24554 0.22890 0.21074 0.20570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04677 0.02079 0.01421 0.00573 2 R2 -0.66042 -0.16124 0.01090 0.01065 3 R3 0.00173 0.00388 -0.03051 0.01133 4 R4 0.00078 -0.00356 0.00970 0.02097 5 R5 -0.03393 -0.01091 0.00432 0.02107 6 R6 -0.00033 -0.00384 -0.00277 0.02170 7 R7 0.63833 -0.02510 0.00079 0.02209 8 R8 -0.00178 0.00259 0.00558 0.02512 9 R9 -0.00211 -0.00136 0.00723 0.02771 10 R10 -0.04118 0.02287 0.00274 0.02814 11 R11 -0.00201 -0.00288 0.00357 0.02960 12 R12 -0.00196 0.00176 0.00441 0.03147 13 R13 0.03466 -0.01169 0.00198 0.03526 14 R14 -0.00010 -0.00189 -0.00176 0.03853 15 R15 0.00088 -0.00044 0.01635 0.06448 16 R16 0.00154 0.00075 0.02032 0.06793 17 A1 0.07557 0.00934 0.00741 0.09377 18 A2 0.00151 -0.04509 0.00183 0.10211 19 A3 -0.00057 0.04017 0.00300 0.10791 20 A4 -0.02136 0.00472 -0.00809 0.11343 21 A5 -0.00369 0.01661 -0.01483 0.11508 22 A6 -0.01021 0.00059 -0.00509 0.11970 23 A7 -0.00089 0.02915 -0.01660 0.13425 24 A8 0.00046 -0.01461 0.00368 0.13578 25 A9 -0.00125 -0.02215 0.00468 0.15716 26 A10 -0.09593 -0.00111 -0.00246 0.15738 27 A11 0.00333 0.02989 0.01353 0.17509 28 A12 0.00742 0.01537 0.01776 0.21495 29 A13 0.02271 0.00997 0.00008 0.36029 30 A14 0.00020 -0.06399 0.00243 0.36030 31 A15 0.01340 -0.01149 0.00147 0.36030 32 A16 -0.08973 -0.03738 -0.00614 0.36040 33 A17 -0.00667 0.04563 -0.00176 0.36059 34 A18 0.02586 -0.00928 -0.00166 0.36060 35 A19 0.01043 0.01478 -0.00110 0.36060 36 A20 -0.00306 -0.03200 -0.00100 0.36071 37 A21 0.01685 0.01229 0.00037 0.36368 38 A22 0.02789 -0.00862 0.00004 0.36375 39 A23 -0.01562 0.00258 -0.01680 0.40688 40 A24 -0.01381 0.00245 0.02027 0.43560 41 A25 0.06945 -0.01834 0.00502 0.45511 42 A26 0.00162 -0.03268 -0.02650 0.45833 43 A27 -0.02112 0.00121 0.000001000.00000 44 A28 -0.00147 -0.01637 0.000001000.00000 45 A29 0.00238 0.04513 0.000001000.00000 46 A30 -0.01012 -0.01266 0.000001000.00000 47 D1 0.06115 -0.00627 0.000001000.00000 48 D2 0.07199 0.04496 0.000001000.00000 49 D3 0.03118 0.02921 0.000001000.00000 50 D4 0.04202 0.08045 0.000001000.00000 51 D5 -0.02496 0.00210 0.000001000.00000 52 D6 -0.01412 0.05333 0.000001000.00000 53 D7 -0.01102 0.22890 0.000001000.00000 54 D8 0.02813 0.21074 0.000001000.00000 55 D9 0.07131 0.28275 0.000001000.00000 56 D10 -0.10047 0.29517 0.000001000.00000 57 D11 -0.06132 0.27701 0.000001000.00000 58 D12 -0.01814 0.34902 0.000001000.00000 59 D13 -0.05112 0.26370 0.000001000.00000 60 D14 -0.01197 0.24554 0.000001000.00000 61 D15 0.03121 0.31755 0.000001000.00000 62 D16 0.08226 0.15318 0.000001000.00000 63 D17 0.07027 0.15405 0.000001000.00000 64 D18 -0.01084 0.04628 0.000001000.00000 65 D19 0.07164 0.10291 0.000001000.00000 66 D20 0.05966 0.10378 0.000001000.00000 67 D21 -0.02146 -0.00400 0.000001000.00000 68 D22 -0.01689 0.10188 0.000001000.00000 69 D23 0.02219 0.10193 0.000001000.00000 70 D24 0.06502 0.17031 0.000001000.00000 71 D25 -0.09483 0.13727 0.000001000.00000 72 D26 -0.05575 0.13732 0.000001000.00000 73 D27 -0.01292 0.20570 0.000001000.00000 74 D28 -0.04866 0.04488 0.000001000.00000 75 D29 -0.00958 0.04493 0.000001000.00000 76 D30 0.03325 0.11331 0.000001000.00000 77 D31 -0.09038 0.03499 0.000001000.00000 78 D32 -0.07892 0.05573 0.000001000.00000 79 D33 0.00025 0.01221 0.000001000.00000 80 D34 0.01171 0.03294 0.000001000.00000 81 D35 -0.07970 0.02613 0.000001000.00000 82 D36 -0.06824 0.04687 0.000001000.00000 83 D37 -0.06644 0.06507 0.000001000.00000 84 D38 0.01489 0.00827 0.000001000.00000 85 D39 -0.03631 0.09507 0.000001000.00000 86 D40 -0.07808 0.04440 0.000001000.00000 87 D41 0.00326 -0.01240 0.000001000.00000 88 D42 -0.04794 0.07440 0.000001000.00000 RFO step: Lambda0=1.736079596D-02 Lambda=-4.01455002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.07748901 RMS(Int)= 0.01035656 Iteration 2 RMS(Cart)= 0.01041349 RMS(Int)= 0.00069095 Iteration 3 RMS(Cart)= 0.00012221 RMS(Int)= 0.00068043 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00068043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61658 -0.00720 0.00000 -0.02743 -0.02676 2.58981 R2 7.50911 -0.03540 0.00000 -0.21058 -0.21110 7.29801 R3 2.03840 -0.00204 0.00000 -0.00520 -0.00520 2.03320 R4 2.02461 -0.00190 0.00000 -0.00020 -0.00020 2.02441 R5 2.66609 -0.00660 0.00000 -0.00481 -0.00458 2.66150 R6 2.02780 0.00015 0.00000 0.00263 0.00263 2.03043 R7 6.07949 -0.00155 0.00000 0.01902 0.01903 6.09852 R8 2.04012 -0.00218 0.00000 -0.00427 -0.00427 2.03585 R9 2.02651 -0.00381 0.00000 -0.00447 -0.00447 2.02204 R10 2.65777 -0.03307 0.00000 -0.05831 -0.05825 2.59952 R11 2.02882 -0.00225 0.00000 -0.00110 -0.00110 2.02773 R12 2.03610 -0.00285 0.00000 -0.00494 -0.00494 2.03116 R13 2.61583 0.01443 0.00000 0.01859 0.01909 2.63492 R14 2.03279 0.00044 0.00000 0.00186 0.00186 2.03465 R15 2.02684 -0.00309 0.00000 -0.00398 -0.00398 2.02286 R16 2.03419 -0.00140 0.00000 -0.00233 -0.00233 2.03186 A1 0.89892 -0.00869 0.00000 -0.01927 -0.01853 0.88039 A2 1.99160 0.01483 0.00000 0.08999 0.09039 2.08199 A3 2.23886 -0.01460 0.00000 -0.08278 -0.08293 2.15593 A4 2.30842 0.00340 0.00000 -0.00337 -0.00324 2.30519 A5 1.70746 -0.00328 0.00000 -0.02740 -0.02826 1.67921 A6 2.03544 0.00031 0.00000 -0.00199 -0.00245 2.03299 A7 2.16596 0.01211 0.00000 -0.00389 -0.00473 2.16123 A8 2.05590 -0.00697 0.00000 -0.00147 -0.00128 2.05462 A9 2.04673 -0.00456 0.00000 0.01140 0.01144 2.05816 A10 1.04652 -0.00245 0.00000 -0.04217 -0.04150 1.00502 A11 1.97505 0.00636 0.00000 0.01123 0.01068 1.98574 A12 2.23184 -0.00762 0.00000 -0.04764 -0.04725 2.18459 A13 2.25011 0.00212 0.00000 0.00069 -0.00043 2.24968 A14 1.73924 -0.00100 0.00000 0.05962 0.05908 1.79833 A15 2.02187 0.00061 0.00000 0.01180 0.00921 2.03109 A16 1.07719 -0.00661 0.00000 -0.01451 -0.01434 1.06285 A17 1.67856 -0.00555 0.00000 -0.05360 -0.05406 1.62450 A18 2.27360 0.00665 0.00000 0.02530 0.02427 2.29788 A19 2.17124 -0.00821 0.00000 -0.03821 -0.03902 2.13222 A20 2.02325 0.00951 0.00000 0.06545 0.06440 2.08764 A21 2.03310 -0.00004 0.00000 -0.00976 -0.00956 2.02354 A22 2.23189 0.00365 0.00000 0.00142 0.00324 2.23513 A23 2.01917 -0.00277 0.00000 -0.00249 -0.00344 2.01573 A24 2.01437 -0.00070 0.00000 0.00255 0.00171 2.01608 A25 0.87222 0.00272 0.00000 0.02769 0.02891 0.90113 A26 1.72219 0.00014 0.00000 0.02835 0.02836 1.75055 A27 2.28421 -0.00078 0.00000 -0.00565 -0.00571 2.27851 A28 2.19725 -0.00182 0.00000 -0.00057 -0.00193 2.19532 A29 1.99910 0.00175 0.00000 -0.02060 -0.02180 1.97730 A30 2.06720 -0.00050 0.00000 0.00516 0.00425 2.07145 D1 0.90134 0.00547 0.00000 0.02068 0.02033 0.92167 D2 -2.05210 0.00242 0.00000 -0.01909 -0.01941 -2.07151 D3 3.09763 0.00026 0.00000 -0.04240 -0.04271 3.05491 D4 0.14418 -0.00280 0.00000 -0.08217 -0.08246 0.06173 D5 -0.25156 0.00400 0.00000 -0.00858 -0.00893 -0.26050 D6 3.07818 0.00094 0.00000 -0.04835 -0.04868 3.02950 D7 2.78789 0.00849 0.00000 -0.13721 -0.13635 2.65154 D8 0.51432 0.01258 0.00000 -0.09471 -0.09485 0.41946 D9 -1.93408 0.01427 0.00000 -0.14059 -0.14042 -2.07450 D10 1.23458 -0.00410 0.00000 -0.26400 -0.26318 0.97140 D11 -1.03899 -0.00001 0.00000 -0.22150 -0.22168 -1.26067 D12 2.79580 0.00169 0.00000 -0.26738 -0.26725 2.52855 D13 -1.16361 -0.00382 0.00000 -0.21550 -0.21480 -1.37841 D14 2.84600 0.00026 0.00000 -0.17300 -0.17330 2.67270 D15 0.39761 0.00196 0.00000 -0.21888 -0.21887 0.17874 D16 -1.26325 0.00135 0.00000 -0.08620 -0.08705 -1.35030 D17 2.87636 0.00183 0.00000 -0.07664 -0.07649 2.79987 D18 0.10168 0.00337 0.00000 -0.00105 -0.00204 0.09964 D19 1.69110 0.00414 0.00000 -0.04789 -0.04849 1.64260 D20 -0.45248 0.00463 0.00000 -0.03832 -0.03793 -0.49041 D21 3.05603 0.00616 0.00000 0.03727 0.03652 3.09255 D22 2.93414 0.00134 0.00000 -0.06694 -0.06806 2.86609 D23 -1.15074 -0.00327 0.00000 -0.07628 -0.07650 -1.22724 D24 1.16725 -0.00410 0.00000 -0.13566 -0.13676 1.03049 D25 -1.66092 0.00722 0.00000 -0.08326 -0.08395 -1.74488 D26 0.53738 0.00261 0.00000 -0.09260 -0.09240 0.44498 D27 2.85537 0.00178 0.00000 -0.15198 -0.15266 2.70271 D28 0.69327 0.00915 0.00000 0.01506 0.01568 0.70895 D29 2.89158 0.00453 0.00000 0.00572 0.00723 2.89881 D30 -1.07362 0.00370 0.00000 -0.05366 -0.05303 -1.12665 D31 1.03889 -0.00509 0.00000 -0.06640 -0.06569 0.97320 D32 -1.89048 -0.00598 0.00000 -0.07538 -0.07484 -1.96532 D33 -0.30968 0.00234 0.00000 -0.00625 -0.00670 -0.31638 D34 3.04413 0.00145 0.00000 -0.01523 -0.01585 3.02829 D35 -3.08565 -0.00195 0.00000 -0.06150 -0.06080 3.13673 D36 0.26816 -0.00284 0.00000 -0.07048 -0.06994 0.19822 D37 -1.09143 -0.00070 0.00000 -0.03703 -0.03679 -1.12822 D38 0.10608 0.00471 0.00000 0.04280 0.04276 0.14884 D39 3.03138 0.00159 0.00000 -0.04383 -0.04392 2.98746 D40 1.83843 -0.00002 0.00000 -0.02858 -0.02818 1.81026 D41 3.03594 0.00538 0.00000 0.05124 0.05137 3.08731 D42 -0.32194 0.00226 0.00000 -0.03538 -0.03530 -0.35724 Item Value Threshold Converged? Maximum Force 0.035403 0.000450 NO RMS Force 0.007424 0.000300 NO Maximum Displacement 0.359829 0.001800 NO RMS Displacement 0.082732 0.001200 NO Predicted change in Energy=-8.400116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.364299 0.015257 0.387084 2 6 0 -4.699356 0.832421 -0.489433 3 6 0 -3.741907 0.374976 -1.415523 4 6 0 -3.075083 0.749919 1.719691 5 6 0 -2.222785 0.004088 0.938913 6 6 0 -1.570661 0.389302 -0.231783 7 1 0 -6.022092 0.451822 1.118063 8 1 0 -4.819245 1.893736 -0.372395 9 1 0 -2.191653 -1.048744 1.162162 10 1 0 -1.539124 1.381076 -0.633355 11 1 0 -0.843410 -0.327346 -0.568842 12 1 0 -5.391871 -1.051816 0.296452 13 1 0 -3.565873 1.056826 -2.230830 14 1 0 -3.497589 -0.651517 -1.593174 15 1 0 -3.115381 1.820499 1.659520 16 1 0 -3.509400 0.311794 2.599861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370471 0.000000 3 C 2.451723 1.408406 0.000000 4 C 2.748832 2.743228 3.227197 0.000000 5 C 3.189632 2.976527 2.826421 1.375606 0.000000 6 C 3.861942 3.170406 2.473005 2.490298 1.394340 7 H 1.075922 2.116253 3.409428 3.022528 3.829790 8 H 2.098232 1.074458 2.134339 2.954190 3.468702 9 H 3.434898 3.543321 3.327871 2.080019 1.076692 10 H 4.187927 3.210733 2.544853 2.879993 2.198980 11 H 4.633531 4.027367 3.100227 3.373166 2.070229 12 H 1.071269 2.155815 2.772899 3.261804 3.401587 13 H 3.342556 2.089882 1.077327 3.992704 3.599918 14 H 2.801895 2.205575 1.070018 3.621824 2.909709 15 H 3.152082 2.846625 3.455135 1.073026 2.148336 16 H 2.902579 3.351237 4.022606 1.074842 2.123396 6 7 8 9 10 6 C 0.000000 7 H 4.652013 0.000000 8 H 3.582791 2.397377 0.000000 9 H 2.096829 4.114110 4.232882 0.000000 10 H 1.070454 4.901834 3.330182 3.090907 0.000000 11 H 1.075214 5.501954 4.558405 2.309665 1.845775 12 H 4.117948 1.825691 3.074334 3.315246 4.650501 13 H 2.902180 4.196918 2.392727 4.223068 2.600919 14 H 2.578709 3.865394 3.116951 3.074920 2.981320 15 H 2.830462 3.258131 2.652770 3.055028 2.816905 16 H 3.432627 2.920437 3.612829 2.377920 3.934341 11 12 13 14 15 11 H 0.000000 12 H 4.686372 0.000000 13 H 3.477059 3.764012 0.000000 14 H 2.863391 2.705407 1.824747 0.000000 15 H 3.839360 3.910313 3.990108 4.103286 0.000000 16 H 4.190070 3.272434 4.888133 4.302284 1.820902 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 -1.820729 -0.623153 -0.415594 2 6 0 -1.366666 0.381091 0.398968 3 6 0 -0.602521 1.473690 -0.054813 4 6 0 0.668953 -1.457808 0.397372 5 6 0 1.366827 -0.532947 -0.344176 6 6 0 1.760752 0.750455 0.032502 7 1 0 -2.329951 -1.464770 0.020277 8 1 0 -1.488559 0.258148 1.459386 9 1 0 1.469764 -0.761019 -1.391389 10 1 0 1.685063 1.164875 1.016574 11 1 0 2.424311 1.216008 -0.673924 12 1 0 -1.837810 -0.555774 -1.484605 13 1 0 -0.611449 2.317782 0.614562 14 1 0 -0.371829 1.681511 -1.078790 15 1 0 0.589252 -1.391050 1.465350 16 1 0 0.431512 -2.413681 -0.032992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430326 2.9080494 2.0638704 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 219.3955620975 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= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.006478 -0.004608 -0.013012 Ang= -1.75 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=4723998. 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) = -231.559907514 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0029 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 0.015685664 0.029421376 -0.002047963 2 6 -0.000440641 -0.031963966 0.003494244 3 6 0.015266300 0.011844494 -0.003108320 4 6 0.017560270 -0.020235511 -0.000601949 5 6 -0.018371916 0.015696295 0.023682665 6 6 -0.035930746 -0.001188379 -0.007687957 7 1 -0.000677212 -0.002621102 -0.001646338 8 1 -0.002222972 0.000040698 -0.003763712 9 1 0.005315496 0.000214776 0.002308586 10 1 0.007900395 0.002910886 0.012093019 11 1 -0.004739804 0.003163412 -0.015815746 12 1 0.007547716 -0.000586958 0.001132046 13 1 0.010873211 -0.004535580 -0.000066741 14 1 -0.014118294 -0.002419656 -0.001342997 15 1 -0.004535517 -0.000715827 -0.005441665 16 1 0.000888049 0.000975044 -0.001187172 ------------------------------------------------------------------- Cartesian Forces: Max 0.035930746 RMS 0.011874531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030811234 RMS 0.006844903 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00667 0.01068 0.01079 0.02101 0.02108 Eigenvalues --- 0.02183 0.02301 0.02474 0.02785 0.02848 Eigenvalues --- 0.03074 0.03138 0.03591 0.04295 0.06444 Eigenvalues --- 0.06763 0.09037 0.10103 0.10725 0.11354 Eigenvalues --- 0.11491 0.12072 0.13321 0.13646 0.15745 Eigenvalues --- 0.15829 0.17550 0.21641 0.36029 0.36030 Eigenvalues --- 0.36030 0.36045 0.36059 0.36060 0.36060 Eigenvalues --- 0.36071 0.36368 0.36375 0.40523 0.43323 Eigenvalues --- 0.45499 0.457161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D7 D13 D12 D9 1 0.30369 0.29855 0.27833 0.23076 0.22562 D16 D15 D11 D8 D17 1 0.21604 0.20540 0.19972 0.19458 0.18904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04759 0.03314 -0.00526 -0.00667 2 R2 -0.66083 0.09389 -0.02589 0.01068 3 R3 0.00152 0.00593 -0.02280 0.01079 4 R4 0.00089 -0.00728 0.00312 0.02101 5 R5 -0.03210 -0.03995 0.00892 0.02108 6 R6 -0.00017 -0.00287 -0.00210 0.02183 7 R7 0.63519 0.03439 0.00171 0.02301 8 R8 -0.00191 0.00205 0.00341 0.02474 9 R9 -0.00212 -0.00512 0.00237 0.02785 10 R10 -0.04199 0.04299 0.00968 0.02848 11 R11 -0.00192 -0.00552 0.00029 0.03074 12 R12 -0.00208 0.00253 0.00099 0.03138 13 R13 0.03213 -0.03441 0.00182 0.03591 14 R14 -0.00002 -0.00237 0.01000 0.04295 15 R15 0.00084 -0.00020 -0.00202 0.06444 16 R16 0.00148 -0.00044 0.01888 0.06763 17 A1 0.07811 0.08589 0.00633 0.09037 18 A2 0.00768 -0.05577 0.00352 0.10103 19 A3 -0.00419 0.04116 0.00107 0.10725 20 A4 -0.02716 -0.01388 0.00965 0.11354 21 A5 -0.00022 0.03309 -0.01266 0.11491 22 A6 -0.01157 -0.00334 -0.00207 0.12072 23 A7 -0.00827 0.03749 -0.00614 0.13321 24 A8 0.00243 -0.02794 -0.00829 0.13646 25 A9 0.00491 -0.01297 0.00218 0.15745 26 A10 -0.09462 -0.04495 -0.00242 0.15829 27 A11 0.00584 0.01295 -0.02707 0.17550 28 A12 0.00806 0.04962 0.00597 0.21641 29 A13 0.02445 0.03237 -0.00159 0.36029 30 A14 -0.00577 -0.09496 0.00031 0.36030 31 A15 0.01360 0.00742 0.00053 0.36030 32 A16 -0.08646 0.06455 -0.00173 0.36045 33 A17 -0.00877 0.06135 -0.00142 0.36059 34 A18 0.02917 -0.02752 -0.00019 0.36060 35 A19 0.00809 0.00712 -0.00069 0.36060 36 A20 -0.00501 -0.04810 -0.00149 0.36071 37 A21 0.01708 0.00546 0.00043 0.36368 38 A22 0.03018 0.02233 0.00001 0.36375 39 A23 -0.01615 -0.02420 -0.00180 0.40523 40 A24 -0.01508 0.00320 0.01098 0.43323 41 A25 0.06996 -0.10829 0.00592 0.45499 42 A26 0.00603 -0.05428 -0.02943 0.45716 43 A27 -0.02102 0.03206 0.000001000.00000 44 A28 -0.00463 0.01157 0.000001000.00000 45 A29 0.00129 0.03026 0.000001000.00000 46 A30 -0.01081 0.00671 0.000001000.00000 47 D1 0.06642 0.06126 0.000001000.00000 48 D2 0.07343 0.09016 0.000001000.00000 49 D3 0.03731 0.09012 0.000001000.00000 50 D4 0.04433 0.11902 0.000001000.00000 51 D5 -0.02043 -0.03668 0.000001000.00000 52 D6 -0.01342 -0.00777 0.000001000.00000 53 D7 -0.00886 0.29855 0.000001000.00000 54 D8 0.02950 0.19458 0.000001000.00000 55 D9 0.07062 0.22562 0.000001000.00000 56 D10 -0.10439 0.30369 0.000001000.00000 57 D11 -0.06603 0.19972 0.000001000.00000 58 D12 -0.02490 0.23076 0.000001000.00000 59 D13 -0.05601 0.27833 0.000001000.00000 60 D14 -0.01765 0.17437 0.000001000.00000 61 D15 0.02348 0.20540 0.000001000.00000 62 D16 0.08031 0.21604 0.000001000.00000 63 D17 0.06537 0.18904 0.000001000.00000 64 D18 -0.00820 0.00964 0.000001000.00000 65 D19 0.07308 0.18591 0.000001000.00000 66 D20 0.05814 0.15891 0.000001000.00000 67 D21 -0.01543 -0.02049 0.000001000.00000 68 D22 -0.02278 0.17033 0.000001000.00000 69 D23 0.02111 0.11789 0.000001000.00000 70 D24 0.06057 0.17771 0.000001000.00000 71 D25 -0.09882 0.13691 0.000001000.00000 72 D26 -0.05493 0.08447 0.000001000.00000 73 D27 -0.01547 0.14429 0.000001000.00000 74 D28 -0.04953 0.04687 0.000001000.00000 75 D29 -0.00564 -0.00557 0.000001000.00000 76 D30 0.03382 0.05425 0.000001000.00000 77 D31 -0.08779 0.10507 0.000001000.00000 78 D32 -0.07887 0.09726 0.000001000.00000 79 D33 0.00121 -0.02836 0.000001000.00000 80 D34 0.01013 -0.03618 0.000001000.00000 81 D35 -0.07859 0.10634 0.000001000.00000 82 D36 -0.06967 0.09852 0.000001000.00000 83 D37 -0.06947 0.11722 0.000001000.00000 84 D38 0.01455 -0.09006 0.000001000.00000 85 D39 -0.04059 0.09455 0.000001000.00000 86 D40 -0.07849 0.12235 0.000001000.00000 87 D41 0.00553 -0.08493 0.000001000.00000 88 D42 -0.04961 0.09968 0.000001000.00000 RFO step: Lambda0=2.890968905D-03 Lambda=-3.97902219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.06351336 RMS(Int)= 0.00881019 Iteration 2 RMS(Cart)= 0.01364026 RMS(Int)= 0.00024652 Iteration 3 RMS(Cart)= 0.00003125 RMS(Int)= 0.00024572 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58981 -0.00852 0.00000 -0.00247 -0.00241 2.58741 R2 7.29801 -0.03081 0.00000 -0.28410 -0.28430 7.01371 R3 2.03320 -0.00177 0.00000 -0.00016 -0.00016 2.03304 R4 2.02441 0.00029 0.00000 -0.00204 -0.00204 2.02236 R5 2.66150 0.00854 0.00000 -0.00550 -0.00533 2.65617 R6 2.03043 -0.00012 0.00000 -0.00162 -0.00162 2.02881 R7 6.09852 -0.00101 0.00000 0.00238 0.00240 6.10092 R8 2.03585 -0.00104 0.00000 -0.00014 -0.00014 2.03571 R9 2.02204 -0.00068 0.00000 -0.00265 -0.00265 2.01939 R10 2.59952 -0.02468 0.00000 -0.01699 -0.01682 2.58270 R11 2.02773 -0.00024 0.00000 -0.00217 -0.00217 2.02555 R12 2.03116 -0.00173 0.00000 -0.00137 -0.00137 2.02979 R13 2.63492 0.01642 0.00000 0.00369 0.00377 2.63869 R14 2.03465 0.00042 0.00000 -0.00033 -0.00033 2.03433 R15 2.02286 -0.00161 0.00000 -0.00240 -0.00240 2.02046 R16 2.03186 -0.00036 0.00000 -0.00043 -0.00043 2.03143 A1 0.88039 -0.01361 0.00000 -0.00784 -0.00839 0.87200 A2 2.08199 0.01376 0.00000 0.02629 0.02632 2.10832 A3 2.15593 -0.01164 0.00000 -0.02359 -0.02345 2.13247 A4 2.30519 0.00611 0.00000 0.00220 0.00210 2.30729 A5 1.67921 -0.00227 0.00000 -0.00101 -0.00057 1.67864 A6 2.03299 -0.00110 0.00000 -0.00309 -0.00321 2.02978 A7 2.16123 0.00544 0.00000 0.01896 0.01912 2.18035 A8 2.05462 -0.00131 0.00000 -0.00977 -0.00996 2.04466 A9 2.05816 -0.00398 0.00000 -0.01122 -0.01128 2.04688 A10 1.00502 0.00336 0.00000 -0.02746 -0.02682 0.97820 A11 1.98574 0.00205 0.00000 0.02890 0.02858 2.01432 A12 2.18459 -0.00435 0.00000 -0.01442 -0.01492 2.16968 A13 2.24968 -0.00245 0.00000 0.00504 0.00541 2.25508 A14 1.79833 0.00165 0.00000 -0.01227 -0.01287 1.78545 A15 2.03109 0.00037 0.00000 0.00048 0.00048 2.03157 A16 1.06285 -0.01311 0.00000 -0.04479 -0.04486 1.01799 A17 1.62450 -0.00307 0.00000 0.00356 0.00368 1.62818 A18 2.29788 0.00754 0.00000 0.01254 0.01231 2.31019 A19 2.13222 -0.00694 0.00000 -0.01432 -0.01443 2.11779 A20 2.08764 0.01005 0.00000 0.01907 0.01911 2.10676 A21 2.02354 -0.00105 0.00000 0.00173 0.00155 2.02509 A22 2.23513 -0.00306 0.00000 -0.01160 -0.01174 2.22339 A23 2.01573 0.00304 0.00000 0.00565 0.00561 2.02134 A24 2.01608 -0.00007 0.00000 0.00402 0.00413 2.02021 A25 0.90113 0.00911 0.00000 0.00612 0.00633 0.90746 A26 1.75055 0.00046 0.00000 -0.00806 -0.00839 1.74216 A27 2.27851 -0.00319 0.00000 -0.00445 -0.00447 2.27403 A28 2.19532 0.00015 0.00000 -0.00972 -0.00995 2.18538 A29 1.97730 -0.00194 0.00000 0.01910 0.01935 1.99665 A30 2.07145 0.00002 0.00000 -0.00526 -0.00540 2.06605 D1 0.92167 -0.00116 0.00000 0.00611 0.00649 0.92816 D2 -2.07151 -0.00202 0.00000 0.02351 0.02388 -2.04764 D3 3.05491 -0.00369 0.00000 -0.00850 -0.00850 3.04642 D4 0.06173 -0.00455 0.00000 0.00890 0.00889 0.07062 D5 -0.26050 0.00345 0.00000 -0.01140 -0.01103 -0.27153 D6 3.02950 0.00259 0.00000 0.00599 0.00636 3.03586 D7 2.65154 0.00565 0.00000 0.10322 0.10292 2.75445 D8 0.41946 0.00936 0.00000 0.11158 0.11137 0.53083 D9 -2.07450 0.01312 0.00000 0.14155 0.14136 -1.93314 D10 0.97140 0.00016 0.00000 0.07093 0.07090 1.04230 D11 -1.26067 0.00386 0.00000 0.07929 0.07935 -1.18132 D12 2.52855 0.00763 0.00000 0.10926 0.10934 2.63789 D13 -1.37841 -0.00121 0.00000 0.07529 0.07497 -1.30344 D14 2.67270 0.00250 0.00000 0.08366 0.08342 2.75612 D15 0.17874 0.00626 0.00000 0.11363 0.11341 0.29215 D16 -1.35030 -0.00367 0.00000 0.07264 0.07281 -1.27749 D17 2.79987 -0.00018 0.00000 0.08362 0.08373 2.88360 D18 0.09964 0.00447 0.00000 0.04404 0.04447 0.14412 D19 1.64260 -0.00259 0.00000 0.05532 0.05551 1.69812 D20 -0.49041 0.00089 0.00000 0.06631 0.06643 -0.42398 D21 3.09255 0.00555 0.00000 0.02673 0.02717 3.11972 D22 2.86609 -0.00003 0.00000 0.04299 0.04285 2.90893 D23 -1.22724 -0.00198 0.00000 0.03844 0.03848 -1.18876 D24 1.03049 -0.00126 0.00000 0.05541 0.05555 1.08604 D25 -1.74488 0.00672 0.00000 0.06016 0.06005 -1.68482 D26 0.44498 0.00477 0.00000 0.05561 0.05569 0.50067 D27 2.70271 0.00549 0.00000 0.07258 0.07276 2.77547 D28 0.70895 0.00665 0.00000 0.04879 0.04830 0.75726 D29 2.89881 0.00470 0.00000 0.04423 0.04394 2.94275 D30 -1.12665 0.00542 0.00000 0.06121 0.06101 -1.06564 D31 0.97320 -0.00656 0.00000 -0.01987 -0.01928 0.95392 D32 -1.96532 -0.00609 0.00000 -0.00863 -0.00807 -1.97339 D33 -0.31638 0.00317 0.00000 0.00075 0.00087 -0.31552 D34 3.02829 0.00364 0.00000 0.01198 0.01207 3.04036 D35 3.13673 -0.00459 0.00000 -0.02439 -0.02432 3.11241 D36 0.19822 -0.00412 0.00000 -0.01316 -0.01312 0.18511 D37 -1.12822 -0.00285 0.00000 0.02989 0.03023 -1.09798 D38 0.14884 0.00678 0.00000 0.03309 0.03327 0.18210 D39 2.98746 0.00009 0.00000 0.04838 0.04847 3.03594 D40 1.81026 -0.00301 0.00000 0.01882 0.01918 1.82944 D41 3.08731 0.00662 0.00000 0.02201 0.02222 3.10953 D42 -0.35724 -0.00007 0.00000 0.03730 0.03742 -0.31982 Item Value Threshold Converged? Maximum Force 0.030811 0.000450 NO RMS Force 0.006845 0.000300 NO Maximum Displacement 0.210579 0.001800 NO RMS Displacement 0.073546 0.001200 NO Predicted change in Energy=-1.711511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.290642 0.058416 0.426664 2 6 0 -4.640815 0.824299 -0.503844 3 6 0 -3.692895 0.342068 -1.422848 4 6 0 -3.119962 0.709791 1.733025 5 6 0 -2.276242 -0.003912 0.928883 6 6 0 -1.659530 0.426853 -0.247492 7 1 0 -5.939741 0.510405 1.155912 8 1 0 -4.755887 1.889068 -0.428701 9 1 0 -2.227638 -1.061836 1.122097 10 1 0 -1.641018 1.436081 -0.600010 11 1 0 -0.954844 -0.271744 -0.660982 12 1 0 -5.310051 -1.010213 0.372255 13 1 0 -3.460912 1.005896 -2.238932 14 1 0 -3.473530 -0.692666 -1.574967 15 1 0 -3.168767 1.779250 1.680157 16 1 0 -3.557255 0.260535 2.605191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369196 0.000000 3 C 2.460478 1.405584 0.000000 4 C 2.615860 2.707340 3.228468 0.000000 5 C 3.056586 2.886147 2.767173 1.366704 0.000000 6 C 3.711497 3.018566 2.350154 2.476967 1.396335 7 H 1.075838 2.130852 3.424421 2.885128 3.706385 8 H 2.090191 1.073602 2.124027 2.956350 3.402212 9 H 3.334755 3.467652 3.254946 2.075605 1.076520 10 H 4.033829 3.063055 2.466602 2.856190 2.194220 11 H 4.482313 3.848686 2.907598 3.373784 2.084585 12 H 1.070189 2.140295 2.768801 3.099451 3.244453 13 H 3.369129 2.106105 1.077254 3.997545 3.529619 14 H 2.805806 2.193408 1.068614 3.610361 2.859571 15 H 3.005806 2.801556 3.459601 1.071877 2.130888 16 H 2.791320 3.340365 4.031147 1.074119 2.126249 6 7 8 9 10 6 C 0.000000 7 H 4.505189 0.000000 8 H 3.429044 2.411062 0.000000 9 H 2.101122 4.031475 4.183880 0.000000 10 H 1.069184 4.734887 3.152294 3.090205 0.000000 11 H 1.074985 5.363027 4.378469 2.328867 1.841526 12 H 3.971845 1.822885 3.058506 3.172727 4.515690 13 H 2.747017 4.232620 2.394554 4.134368 2.486592 14 H 2.511197 3.871340 3.102212 2.993775 2.973249 15 H 2.796893 3.092425 2.641646 3.044491 2.766034 16 H 3.430281 2.799837 3.646004 2.390839 3.914995 11 12 13 14 15 11 H 0.000000 12 H 4.536601 0.000000 13 H 3.225317 3.781840 0.000000 14 H 2.712255 2.695426 1.823766 0.000000 15 H 3.819550 3.751907 4.005332 4.098668 0.000000 16 H 4.209958 3.110161 4.902079 4.288278 1.820194 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 -1.750863 -0.615375 -0.375692 2 6 0 -1.305888 0.433245 0.383973 3 6 0 -0.526723 1.500461 -0.095212 4 6 0 0.600066 -1.489448 0.367173 5 6 0 1.305026 -0.558763 -0.343277 6 6 0 1.683150 0.718853 0.074420 7 1 0 -2.270005 -1.442003 0.076640 8 1 0 -1.438671 0.359345 1.446766 9 1 0 1.421191 -0.760664 -1.394294 10 1 0 1.605431 1.088654 1.074600 11 1 0 2.322212 1.240417 -0.614901 12 1 0 -1.746341 -0.586535 -1.445484 13 1 0 -0.468324 2.358151 0.553967 14 1 0 -0.306422 1.669695 -1.127086 15 1 0 0.508925 -1.425306 1.433240 16 1 0 0.343393 -2.435590 -0.071763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765758 3.1812405 2.1673623 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 222.4630174998 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.002069 0.002227 0.010648 Ang= 1.27 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=4724213. 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) = -231.577446626 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0026 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 0.017789194 0.024104041 -0.007053072 2 6 -0.010492822 -0.021867868 0.002349700 3 6 0.023316192 0.009659672 0.004924321 4 6 0.013310443 -0.015484580 -0.001426274 5 6 -0.007923087 0.009053594 0.024159350 6 6 -0.040617197 -0.004387373 -0.012755074 7 1 -0.000261983 -0.000729673 -0.003272629 8 1 -0.001996689 0.001335739 -0.003432319 9 1 0.005031399 -0.000094260 0.001520542 10 1 0.009939756 0.004026233 0.012082866 11 1 -0.003438428 0.004393376 -0.011621650 12 1 0.006253242 -0.002051586 0.002200255 13 1 0.005582511 -0.004951404 0.000062105 14 1 -0.013674448 -0.003705518 -0.003438767 15 1 -0.004764250 0.000501136 -0.003691640 16 1 0.001946169 0.000198471 -0.000607713 ------------------------------------------------------------------- Cartesian Forces: Max 0.040617197 RMS 0.011200978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026014474 RMS 0.006186954 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00192 0.00200 0.01046 0.02063 0.02106 Eigenvalues --- 0.02305 0.02335 0.02599 0.02729 0.02858 Eigenvalues --- 0.02995 0.03116 0.03513 0.04212 0.06349 Eigenvalues --- 0.06994 0.09079 0.10026 0.10569 0.11411 Eigenvalues --- 0.11572 0.12249 0.13376 0.13676 0.15708 Eigenvalues --- 0.15800 0.17362 0.21820 0.36029 0.36030 Eigenvalues --- 0.36030 0.36049 0.36059 0.36060 0.36060 Eigenvalues --- 0.36075 0.36368 0.36377 0.40338 0.43303 Eigenvalues --- 0.45470 0.455531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D7 D13 D11 D12 1 0.32114 0.28610 0.27864 0.27472 0.25243 D8 D14 D9 D16 D15 1 0.23968 0.23222 0.21739 0.21488 0.20994 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04532 0.01895 0.00086 -0.00192 2 R2 -0.66478 0.12702 -0.04006 0.00200 3 R3 0.00156 0.00136 0.00070 0.01046 4 R4 0.00095 -0.00207 0.00352 0.02063 5 R5 -0.03275 -0.03084 0.00004 0.02106 6 R6 -0.00017 0.00152 -0.00026 0.02305 7 R7 0.63779 0.02503 0.00258 0.02335 8 R8 -0.00186 -0.00249 0.00791 0.02599 9 R9 -0.00203 0.00014 -0.00121 0.02729 10 R10 -0.04171 0.03210 0.00136 0.02858 11 R11 -0.00186 -0.00239 0.00112 0.02995 12 R12 -0.00202 0.00106 0.00022 0.03116 13 R13 0.03195 -0.01879 0.00160 0.03513 14 R14 -0.00002 -0.00127 -0.00577 0.04212 15 R15 0.00090 0.00258 -0.00740 0.06349 16 R16 0.00151 -0.00200 -0.01238 0.06994 17 A1 0.07576 0.06465 0.00501 0.09079 18 A2 0.00910 -0.05109 0.00420 0.10026 19 A3 -0.00487 0.03354 0.00238 0.10569 20 A4 -0.02626 0.01162 0.00980 0.11411 21 A5 0.00181 0.02213 -0.00588 0.11572 22 A6 -0.01246 -0.00001 -0.00124 0.12249 23 A7 -0.00789 0.02902 -0.00562 0.13376 24 A8 0.00286 -0.01867 -0.00541 0.13676 25 A9 0.00415 -0.01504 0.00176 0.15708 26 A10 -0.08952 0.02179 -0.00196 0.15800 27 A11 0.00337 -0.01817 -0.02289 0.17362 28 A12 0.00682 0.02969 -0.00169 0.21820 29 A13 0.02425 0.05894 -0.00102 0.36029 30 A14 -0.00698 -0.08182 0.00013 0.36030 31 A15 0.01385 0.00279 0.00024 0.36030 32 A16 -0.08405 0.04088 -0.00046 0.36049 33 A17 -0.00827 0.06380 -0.00145 0.36059 34 A18 0.02812 -0.00228 -0.00002 0.36060 35 A19 0.00603 -0.00311 -0.00041 0.36060 36 A20 -0.00489 -0.03497 -0.00302 0.36075 37 A21 0.01651 0.00207 0.00019 0.36368 38 A22 0.02344 0.01104 0.00131 0.36377 39 A23 -0.01312 -0.01335 -0.00237 0.40338 40 A24 -0.01125 0.00170 0.00613 0.43303 41 A25 0.06937 -0.04977 0.01657 0.45470 42 A26 0.00631 -0.03624 0.01803 0.45553 43 A27 -0.02125 0.04998 0.000001000.00000 44 A28 -0.00496 -0.00252 0.000001000.00000 45 A29 0.00375 0.00697 0.000001000.00000 46 A30 -0.01215 0.00677 0.000001000.00000 47 D1 0.06691 0.00702 0.000001000.00000 48 D2 0.07287 0.04298 0.000001000.00000 49 D3 0.04070 0.06608 0.000001000.00000 50 D4 0.04666 0.10204 0.000001000.00000 51 D5 -0.01760 -0.05576 0.000001000.00000 52 D6 -0.01164 -0.01980 0.000001000.00000 53 D7 -0.00267 0.28610 0.000001000.00000 54 D8 0.03561 0.23968 0.000001000.00000 55 D9 0.07666 0.21739 0.000001000.00000 56 D10 -0.09582 0.32114 0.000001000.00000 57 D11 -0.05753 0.27472 0.000001000.00000 58 D12 -0.01649 0.25243 0.000001000.00000 59 D13 -0.04978 0.27864 0.000001000.00000 60 D14 -0.01150 0.23222 0.000001000.00000 61 D15 0.02955 0.20994 0.000001000.00000 62 D16 0.07965 0.21488 0.000001000.00000 63 D17 0.06475 0.13115 0.000001000.00000 64 D18 -0.00661 0.09088 0.000001000.00000 65 D19 0.07357 0.17858 0.000001000.00000 66 D20 0.05867 0.09485 0.000001000.00000 67 D21 -0.01269 0.05458 0.000001000.00000 68 D22 -0.01768 0.16915 0.000001000.00000 69 D23 0.02635 0.10479 0.000001000.00000 70 D24 0.06633 0.18561 0.000001000.00000 71 D25 -0.09335 0.12535 0.000001000.00000 72 D26 -0.04932 0.06100 0.000001000.00000 73 D27 -0.00934 0.14181 0.000001000.00000 74 D28 -0.04684 0.08271 0.000001000.00000 75 D29 -0.00281 0.01836 0.000001000.00000 76 D30 0.03717 0.09917 0.000001000.00000 77 D31 -0.08415 0.08016 0.000001000.00000 78 D32 -0.07688 0.08387 0.000001000.00000 79 D33 0.00251 -0.04811 0.000001000.00000 80 D34 0.00977 -0.04440 0.000001000.00000 81 D35 -0.07377 0.10186 0.000001000.00000 82 D36 -0.06650 0.10556 0.000001000.00000 83 D37 -0.06870 0.11975 0.000001000.00000 84 D38 0.01380 0.01613 0.000001000.00000 85 D39 -0.04152 0.06230 0.000001000.00000 86 D40 -0.07616 0.11446 0.000001000.00000 87 D41 0.00634 0.01084 0.000001000.00000 88 D42 -0.04899 0.05701 0.000001000.00000 RFO step: Lambda0=3.276215103D-04 Lambda=-4.38470375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.06241764 RMS(Int)= 0.00675861 Iteration 2 RMS(Cart)= 0.00953880 RMS(Int)= 0.00072924 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00072915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58741 -0.01136 0.00000 -0.02097 -0.02081 2.56660 R2 7.01371 -0.02601 0.00000 -0.26296 -0.26321 6.75050 R3 2.03304 -0.00237 0.00000 -0.00404 -0.00404 2.02900 R4 2.02236 0.00182 0.00000 0.00392 0.00392 2.02628 R5 2.65617 0.00767 0.00000 0.01323 0.01353 2.66970 R6 2.02881 0.00130 0.00000 0.00219 0.00219 2.03101 R7 6.10092 0.00046 0.00000 -0.00644 -0.00657 6.09435 R8 2.03571 -0.00190 0.00000 -0.00271 -0.00271 2.03301 R9 2.01939 0.00127 0.00000 0.00299 0.00299 2.02237 R10 2.58270 -0.01860 0.00000 -0.02776 -0.02746 2.55524 R11 2.02555 0.00090 0.00000 0.00228 0.00228 2.02784 R12 2.02979 -0.00137 0.00000 -0.00203 -0.00203 2.02776 R13 2.63869 0.01387 0.00000 0.01771 0.01791 2.65661 R14 2.03433 0.00059 0.00000 0.00109 0.00109 2.03542 R15 2.02046 -0.00001 0.00000 0.00035 0.00035 2.02082 R16 2.03143 -0.00064 0.00000 -0.00078 -0.00078 2.03065 A1 0.87200 -0.01107 0.00000 -0.04092 -0.04009 0.83191 A2 2.10832 0.01058 0.00000 0.03777 0.03748 2.14579 A3 2.13247 -0.00884 0.00000 -0.02957 -0.03038 2.10209 A4 2.30729 0.00660 0.00000 0.01298 0.01339 2.32067 A5 1.67864 -0.00308 0.00000 -0.01753 -0.01821 1.66042 A6 2.02978 -0.00087 0.00000 -0.00100 -0.00100 2.02878 A7 2.18035 0.00042 0.00000 -0.01034 -0.01047 2.16988 A8 2.04466 0.00142 0.00000 0.00929 0.00944 2.05410 A9 2.04688 -0.00191 0.00000 -0.00056 -0.00060 2.04629 A10 0.97820 0.00822 0.00000 0.01629 0.01700 0.99520 A11 2.01432 -0.00167 0.00000 0.00562 0.00499 2.01931 A12 2.16968 -0.00244 0.00000 -0.02656 -0.02735 2.14233 A13 2.25508 -0.00177 0.00000 -0.00277 -0.00360 2.25148 A14 1.78545 0.00060 0.00000 0.02593 0.02702 1.81247 A15 2.03157 0.00081 0.00000 -0.00277 -0.00351 2.02806 A16 1.01799 -0.01179 0.00000 -0.06434 -0.06262 0.95538 A17 1.62818 -0.00270 0.00000 -0.02252 -0.02272 1.60546 A18 2.31019 0.00766 0.00000 0.02747 0.02753 2.33772 A19 2.11779 -0.00557 0.00000 -0.01100 -0.01322 2.10457 A20 2.10676 0.00863 0.00000 0.03211 0.03188 2.13863 A21 2.02509 -0.00150 0.00000 -0.00330 -0.00347 2.02162 A22 2.22339 -0.00497 0.00000 -0.02230 -0.02140 2.20199 A23 2.02134 0.00441 0.00000 0.01786 0.01745 2.03879 A24 2.02021 0.00031 0.00000 0.00105 0.00039 2.02060 A25 0.90746 0.01259 0.00000 0.06417 0.06447 0.97193 A26 1.74216 0.00010 0.00000 0.01674 0.01903 1.76120 A27 2.27403 -0.00294 0.00000 -0.01423 -0.01582 2.25822 A28 2.18538 0.00090 0.00000 -0.01058 -0.01326 2.17211 A29 1.99665 -0.00390 0.00000 -0.00327 -0.00303 1.99362 A30 2.06605 0.00035 0.00000 -0.00736 -0.00820 2.05785 D1 0.92816 -0.00452 0.00000 -0.03789 -0.03753 0.89064 D2 -2.04764 -0.00388 0.00000 -0.02628 -0.02613 -2.07376 D3 3.04642 -0.00444 0.00000 -0.05181 -0.05182 2.99459 D4 0.07062 -0.00380 0.00000 -0.04020 -0.04043 0.03019 D5 -0.27153 0.00150 0.00000 -0.00192 -0.00263 -0.27415 D6 3.03586 0.00214 0.00000 0.00969 0.00877 3.04463 D7 2.75445 0.00353 0.00000 -0.04430 -0.04315 2.71130 D8 0.53083 0.00721 0.00000 0.00833 0.00804 0.53887 D9 -1.93314 0.01029 0.00000 0.01476 0.01461 -1.91853 D10 1.04230 0.00091 0.00000 -0.06015 -0.05927 0.98303 D11 -1.18132 0.00459 0.00000 -0.00752 -0.00808 -1.18940 D12 2.63789 0.00767 0.00000 -0.00110 -0.00151 2.63638 D13 -1.30344 -0.00024 0.00000 -0.04783 -0.04628 -1.34972 D14 2.75612 0.00344 0.00000 0.00480 0.00491 2.76104 D15 0.29215 0.00653 0.00000 0.01122 0.01148 0.30363 D16 -1.27749 -0.00238 0.00000 -0.02062 -0.02131 -1.29880 D17 2.88360 -0.00225 0.00000 -0.01680 -0.01720 2.86639 D18 0.14412 0.00691 0.00000 0.05047 0.04969 0.19380 D19 1.69812 -0.00274 0.00000 -0.03140 -0.03179 1.66632 D20 -0.42398 -0.00260 0.00000 -0.02757 -0.02768 -0.45167 D21 3.11972 0.00655 0.00000 0.03970 0.03921 -3.12426 D22 2.90893 0.00028 0.00000 -0.03501 -0.03545 2.87348 D23 -1.18876 -0.00034 0.00000 -0.00896 -0.00795 -1.19670 D24 1.08604 0.00040 0.00000 -0.01894 -0.01889 1.06715 D25 -1.68482 0.00504 0.00000 -0.01338 -0.01395 -1.69877 D26 0.50067 0.00442 0.00000 0.01267 0.01356 0.51423 D27 2.77547 0.00516 0.00000 0.00270 0.00261 2.77808 D28 0.75726 0.00514 0.00000 0.01749 0.01700 0.77426 D29 2.94275 0.00453 0.00000 0.04355 0.04451 2.98726 D30 -1.06564 0.00526 0.00000 0.03357 0.03356 -1.03208 D31 0.95392 -0.00743 0.00000 -0.07228 -0.07269 0.88123 D32 -1.97339 -0.00613 0.00000 -0.05332 -0.05364 -2.02702 D33 -0.31552 0.00158 0.00000 0.00429 0.00339 -0.31213 D34 3.04036 0.00289 0.00000 0.02325 0.02244 3.06280 D35 3.11241 -0.00469 0.00000 -0.06952 -0.06960 3.04281 D36 0.18511 -0.00338 0.00000 -0.05056 -0.05054 0.13456 D37 -1.09798 -0.00255 0.00000 -0.02168 -0.02178 -1.11977 D38 0.18210 0.00891 0.00000 0.07820 0.07740 0.25950 D39 3.03594 -0.00170 0.00000 -0.00771 -0.00822 3.02771 D40 1.82944 -0.00343 0.00000 -0.03886 -0.03883 1.79061 D41 3.10953 0.00803 0.00000 0.06102 0.06035 -3.11331 D42 -0.31982 -0.00258 0.00000 -0.02490 -0.02527 -0.34510 Item Value Threshold Converged? Maximum Force 0.026014 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.288580 0.001800 NO RMS Displacement 0.068164 0.001200 NO Predicted change in Energy=-1.622914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.276506 0.055914 0.394350 2 6 0 -4.596763 0.823702 -0.496223 3 6 0 -3.612972 0.332867 -1.383403 4 6 0 -3.091291 0.721948 1.775240 5 6 0 -2.314253 -0.003049 0.939200 6 6 0 -1.790780 0.430014 -0.291551 7 1 0 -5.922592 0.467584 1.146633 8 1 0 -4.698196 1.890619 -0.415515 9 1 0 -2.255237 -1.062080 1.126584 10 1 0 -1.755255 1.450784 -0.608287 11 1 0 -1.107554 -0.262338 -0.748233 12 1 0 -5.278733 -1.012213 0.300298 13 1 0 -3.352234 0.985312 -2.198097 14 1 0 -3.447491 -0.712264 -1.543504 15 1 0 -3.136952 1.790596 1.689117 16 1 0 -3.532920 0.304895 2.659802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358186 0.000000 3 C 2.450399 1.412746 0.000000 4 C 2.669386 2.726966 3.224990 0.000000 5 C 3.012520 2.820250 2.682162 1.352173 0.000000 6 C 3.572211 2.840848 2.126490 2.459304 1.405815 7 H 1.073699 2.140939 3.428349 2.911376 3.644810 8 H 2.087215 1.074762 2.130988 2.957591 3.332329 9 H 3.303655 3.416492 3.176375 2.074246 1.077099 10 H 3.917927 2.912037 2.302532 2.827967 2.195638 11 H 4.334390 3.663000 2.652325 3.357372 2.090642 12 H 1.072262 2.114265 2.723757 3.157162 3.196053 13 H 3.359670 2.114555 1.075822 3.990595 3.449187 14 H 2.773206 2.185593 1.070195 3.632892 2.819758 15 H 3.043557 2.800294 3.433941 1.073084 2.111012 16 H 2.869556 3.370670 4.044094 1.073042 2.130833 6 7 8 9 10 6 C 0.000000 7 H 4.375118 0.000000 8 H 3.256040 2.442229 0.000000 9 H 2.110255 3.973634 4.130926 0.000000 10 H 1.069371 4.627432 2.981865 3.094228 0.000000 11 H 1.074574 5.225696 4.199837 2.339168 1.836814 12 H 3.820487 1.822262 3.045628 3.134767 4.393949 13 H 2.526145 4.249941 2.410143 4.055702 2.300978 14 H 2.369996 3.841224 3.100262 2.945032 2.901219 15 H 2.754343 3.131205 2.622397 3.038359 2.702337 16 H 3.429459 2.833140 3.651022 2.419060 3.892758 11 12 13 14 15 11 H 0.000000 12 H 4.365830 0.000000 13 H 2.949122 3.734097 0.000000 14 H 2.512010 2.615917 1.821903 0.000000 15 H 3.778051 3.791014 3.975583 4.100072 0.000000 16 H 4.221239 3.217126 4.908645 4.325470 1.818331 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 -1.728174 -0.625922 -0.371483 2 6 0 -1.270420 0.393763 0.400121 3 6 0 -0.485673 1.465896 -0.080040 4 6 0 0.683830 -1.507651 0.356810 5 6 0 1.282831 -0.530931 -0.361234 6 6 0 1.523638 0.785764 0.068462 7 1 0 -2.209694 -1.495196 0.035128 8 1 0 -1.377191 0.300749 1.465514 9 1 0 1.404742 -0.708849 -1.416519 10 1 0 1.467596 1.109865 1.085995 11 1 0 2.110549 1.372097 -0.614515 12 1 0 -1.725483 -0.541848 -1.440441 13 1 0 -0.418564 2.321823 0.568249 14 1 0 -0.333641 1.650222 -1.123221 15 1 0 0.596186 -1.425796 1.423173 16 1 0 0.449313 -2.468575 -0.059179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540843 3.3856824 2.2596190 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 225.2023770406 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.005560 -0.004499 -0.013626 Ang= -1.76 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=4724273. 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) = -231.596829984 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0022 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 0.012247430 0.018994085 -0.020021554 2 6 -0.029381731 -0.015884940 0.017383689 3 6 0.050943310 -0.000716344 0.008812698 4 6 0.023463181 -0.011027981 -0.002496354 5 6 -0.010302779 0.006280257 0.040597108 6 6 -0.050215080 0.000514138 -0.034678909 7 1 -0.001086521 0.002076300 -0.003872660 8 1 -0.000388463 0.000820405 -0.002363989 9 1 0.003542822 0.000250378 0.000683733 10 1 0.016786317 0.005542121 0.015362704 11 1 -0.001009473 0.005495995 -0.009615736 12 1 0.005364145 -0.001698219 0.004667251 13 1 0.000941383 -0.005454363 -0.003342610 14 1 -0.017097459 -0.003425777 -0.007425620 15 1 -0.005436566 0.000202981 -0.002691619 16 1 0.001629483 -0.001969038 -0.000998132 ------------------------------------------------------------------- Cartesian Forces: Max 0.050943310 RMS 0.016079472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027265097 RMS 0.009257708 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07573 -0.00068 0.01035 0.02069 0.02110 Eigenvalues --- 0.02269 0.02442 0.02549 0.02771 0.02972 Eigenvalues --- 0.02989 0.03214 0.03518 0.04638 0.06241 Eigenvalues --- 0.07581 0.09097 0.09919 0.10249 0.11406 Eigenvalues --- 0.11646 0.12208 0.13449 0.13873 0.15649 Eigenvalues --- 0.15768 0.17466 0.21847 0.36030 0.36030 Eigenvalues --- 0.36031 0.36050 0.36059 0.36060 0.36061 Eigenvalues --- 0.36075 0.36368 0.36377 0.40092 0.43128 Eigenvalues --- 0.44758 0.454251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 A25 D38 A16 D41 1 0.39439 -0.22440 -0.21960 0.21200 -0.19106 A1 D35 D20 D19 D17 1 0.18183 0.18153 0.17674 0.16914 0.16898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04545 0.07967 -0.06962 -0.07573 2 R2 -0.66327 0.39439 0.02103 -0.00068 3 R3 0.00151 0.00173 0.00145 0.01035 4 R4 0.00116 -0.00394 -0.00059 0.02069 5 R5 -0.02924 -0.11973 0.00018 0.02110 6 R6 -0.00008 -0.00017 0.00092 0.02269 7 R7 0.63807 0.00057 0.00076 0.02442 8 R8 -0.00187 -0.00254 0.00326 0.02549 9 R9 -0.00179 -0.00822 0.00435 0.02771 10 R10 -0.04196 0.09174 -0.00177 0.02972 11 R11 -0.00168 -0.00252 -0.00396 0.02989 12 R12 -0.00197 0.00084 -0.00509 0.03214 13 R13 0.02837 -0.10739 0.00146 0.03518 14 R14 0.00001 0.00087 -0.00319 0.04638 15 R15 0.00105 -0.00745 0.00410 0.06241 16 R16 0.00155 -0.00165 -0.01104 0.07581 17 A1 0.07492 0.18183 0.00287 0.09097 18 A2 0.00946 -0.09672 0.00308 0.09919 19 A3 -0.00322 0.06584 0.00134 0.10249 20 A4 -0.02765 -0.05301 0.00759 0.11406 21 A5 0.00325 0.01183 -0.00012 0.11646 22 A6 -0.01219 0.01451 0.00030 0.12208 23 A7 -0.01568 0.04837 -0.00587 0.13449 24 A8 0.00687 -0.04092 -0.00464 0.13873 25 A9 0.00807 -0.00565 0.00127 0.15649 26 A10 -0.08409 -0.14060 -0.00187 0.15768 27 A11 0.00224 0.03424 0.02229 0.17466 28 A12 0.00910 0.07057 -0.00391 0.21847 29 A13 0.02591 0.02660 0.00031 0.36030 30 A14 -0.01252 -0.10217 -0.00016 0.36030 31 A15 0.01513 0.01910 0.00037 0.36031 32 A16 -0.08169 0.21200 0.00067 0.36050 33 A17 -0.00762 0.01119 -0.00090 0.36059 34 A18 0.02918 -0.05363 0.00000 0.36060 35 A19 0.00329 0.04099 -0.00004 0.36061 36 A20 -0.00591 -0.08713 -0.00214 0.36075 37 A21 0.01529 0.01062 -0.00005 0.36368 38 A22 0.02442 0.07579 0.00074 0.36377 39 A23 -0.01363 -0.04900 0.00495 0.40092 40 A24 -0.01157 -0.01984 0.00550 0.43128 41 A25 0.07095 -0.22440 -0.03602 0.44758 42 A26 0.01079 -0.09067 0.00375 0.45425 43 A27 -0.02338 0.05654 0.000001000.00000 44 A28 -0.00892 0.04360 0.000001000.00000 45 A29 0.00506 0.04332 0.000001000.00000 46 A30 -0.01458 0.02199 0.000001000.00000 47 D1 0.07289 0.12435 0.000001000.00000 48 D2 0.07695 0.11323 0.000001000.00000 49 D3 0.04472 0.15612 0.000001000.00000 50 D4 0.04877 0.14500 0.000001000.00000 51 D5 -0.01390 -0.00138 0.000001000.00000 52 D6 -0.00985 -0.01250 0.000001000.00000 53 D7 0.00631 0.14517 0.000001000.00000 54 D8 0.04147 -0.02435 0.000001000.00000 55 D9 0.08243 0.00019 0.000001000.00000 56 D10 -0.08978 0.11086 0.000001000.00000 57 D11 -0.05462 -0.05866 0.000001000.00000 58 D12 -0.01367 -0.03412 0.000001000.00000 59 D13 -0.04550 0.12362 0.000001000.00000 60 D14 -0.01033 -0.04589 0.000001000.00000 61 D15 0.03062 -0.02135 0.000001000.00000 62 D16 0.07820 0.16138 0.000001000.00000 63 D17 0.06220 0.16898 0.000001000.00000 64 D18 -0.00399 -0.12699 0.000001000.00000 65 D19 0.07407 0.16914 0.000001000.00000 66 D20 0.05806 0.17674 0.000001000.00000 67 D21 -0.00812 -0.11923 0.000001000.00000 68 D22 -0.02330 0.11347 0.000001000.00000 69 D23 0.02723 0.05496 0.000001000.00000 70 D24 0.06699 0.04122 0.000001000.00000 71 D25 -0.09526 0.04475 0.000001000.00000 72 D26 -0.04473 -0.01376 0.000001000.00000 73 D27 -0.00497 -0.02750 0.000001000.00000 74 D28 -0.04964 -0.04611 0.000001000.00000 75 D29 0.00089 -0.10463 0.000001000.00000 76 D30 0.04065 -0.11837 0.000001000.00000 77 D31 -0.08613 0.14987 0.000001000.00000 78 D32 -0.08002 0.11745 0.000001000.00000 79 D33 0.00362 -0.02066 0.000001000.00000 80 D34 0.00974 -0.05308 0.000001000.00000 81 D35 -0.07088 0.18153 0.000001000.00000 82 D36 -0.06477 0.14911 0.000001000.00000 83 D37 -0.06952 0.13619 0.000001000.00000 84 D38 0.01269 -0.21960 0.000001000.00000 85 D39 -0.04559 0.11264 0.000001000.00000 86 D40 -0.07589 0.16473 0.000001000.00000 87 D41 0.00633 -0.19106 0.000001000.00000 88 D42 -0.05195 0.14118 0.000001000.00000 RFO step: Lambda0=4.138969122D-02 Lambda=-2.64925641D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12103070 RMS(Int)= 0.01586546 Iteration 2 RMS(Cart)= 0.02038774 RMS(Int)= 0.00325529 Iteration 3 RMS(Cart)= 0.00030109 RMS(Int)= 0.00324877 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00324877 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00324877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56660 -0.01941 0.00000 0.01380 0.01825 2.58485 R2 6.75050 -0.02055 0.00000 0.09082 0.08704 6.83754 R3 2.02900 -0.00126 0.00000 -0.00285 -0.00285 2.02615 R4 2.02628 0.00127 0.00000 0.00103 0.00103 2.02732 R5 2.66970 0.02561 0.00000 -0.04230 -0.04174 2.62796 R6 2.03101 0.00067 0.00000 0.00381 0.00381 2.03481 R7 6.09435 0.00175 0.00000 0.02672 0.02699 6.12134 R8 2.03301 -0.00055 0.00000 -0.00618 -0.00618 2.02683 R9 2.02237 0.00181 0.00000 0.00092 0.00092 2.02330 R10 2.55524 -0.02572 0.00000 0.01832 0.01851 2.57375 R11 2.02784 0.00065 0.00000 -0.00066 -0.00066 2.02718 R12 2.02776 -0.00073 0.00000 -0.00129 -0.00129 2.02647 R13 2.65661 0.02727 0.00000 -0.02107 -0.01701 2.63959 R14 2.03542 0.00007 0.00000 0.00025 0.00025 2.03568 R15 2.02082 0.00130 0.00000 0.00070 0.00070 2.02151 R16 2.03065 -0.00010 0.00000 -0.00324 -0.00324 2.02741 A1 0.83191 -0.01870 0.00000 0.08365 0.08956 0.92147 A2 2.14579 0.01347 0.00000 -0.02194 -0.02609 2.11970 A3 2.10209 -0.00954 0.00000 0.00954 0.00592 2.10801 A4 2.32067 0.01030 0.00000 0.01599 0.01833 2.33900 A5 1.66042 -0.00167 0.00000 0.00408 0.00044 1.66086 A6 2.02878 -0.00296 0.00000 -0.00161 -0.00219 2.02659 A7 2.16988 -0.00350 0.00000 0.03439 0.03701 2.20689 A8 2.05410 0.00436 0.00000 -0.01995 -0.02033 2.03377 A9 2.04629 -0.00100 0.00000 -0.01884 -0.02121 2.02508 A10 0.99520 0.01630 0.00000 -0.01767 -0.01452 0.98068 A11 2.01931 -0.00658 0.00000 0.00174 -0.00099 2.01832 A12 2.14233 -0.00168 0.00000 0.05847 0.05292 2.19525 A13 2.25148 -0.00490 0.00000 0.03727 0.03215 2.28363 A14 1.81247 0.00403 0.00000 -0.11129 -0.10448 1.70800 A15 2.02806 0.00058 0.00000 0.00964 0.00453 2.03259 A16 0.95538 -0.01898 0.00000 0.06664 0.07066 1.02604 A17 1.60546 -0.00019 0.00000 0.03415 0.03693 1.64239 A18 2.33772 0.00910 0.00000 0.01751 0.01397 2.35169 A19 2.10457 -0.00711 0.00000 -0.01070 -0.01644 2.08813 A20 2.13863 0.01180 0.00000 -0.01122 -0.01526 2.12337 A21 2.02162 -0.00293 0.00000 -0.00760 -0.01038 2.01123 A22 2.20199 -0.00917 0.00000 0.01213 0.01676 2.21875 A23 2.03879 0.00654 0.00000 -0.00735 -0.01003 2.02876 A24 2.02060 0.00222 0.00000 -0.00381 -0.00553 2.01507 A25 0.97193 0.02045 0.00000 -0.07743 -0.06886 0.90307 A26 1.76120 0.00320 0.00000 -0.08193 -0.07811 1.68309 A27 2.25822 -0.00619 0.00000 0.03848 0.03680 2.29502 A28 2.17211 0.00132 0.00000 0.04450 0.03448 2.20659 A29 1.99362 -0.00822 0.00000 0.00814 0.00489 1.99851 A30 2.05785 0.00047 0.00000 0.00910 0.00564 2.06349 D1 0.89064 -0.00924 0.00000 0.04396 0.03931 0.92995 D2 -2.07376 -0.00821 0.00000 0.07614 0.07081 -2.00295 D3 2.99459 -0.00825 0.00000 0.09865 0.09851 3.09310 D4 0.03019 -0.00722 0.00000 0.13084 0.13001 0.16020 D5 -0.27415 0.00102 0.00000 -0.03739 -0.04019 -0.31434 D6 3.04463 0.00206 0.00000 -0.00521 -0.00869 3.03594 D7 2.71130 0.00159 0.00000 0.30431 0.30747 3.01877 D8 0.53887 0.00699 0.00000 0.17427 0.17205 0.71093 D9 -1.91853 0.00932 0.00000 0.23282 0.23262 -1.68591 D10 0.98303 0.00333 0.00000 0.28438 0.28659 1.26962 D11 -1.18940 0.00873 0.00000 0.15434 0.15118 -1.03822 D12 2.63638 0.01106 0.00000 0.21289 0.21175 2.84813 D13 -1.34972 0.00022 0.00000 0.26530 0.27060 -1.07912 D14 2.76104 0.00562 0.00000 0.13527 0.13519 2.89622 D15 0.30363 0.00795 0.00000 0.19382 0.19576 0.49938 D16 -1.29880 -0.00896 0.00000 0.23869 0.23281 -1.06599 D17 2.86639 -0.00886 0.00000 0.19761 0.19571 3.06210 D18 0.19380 0.00914 0.00000 0.03177 0.02748 0.22128 D19 1.66632 -0.00948 0.00000 0.20651 0.20149 1.86782 D20 -0.45167 -0.00939 0.00000 0.16542 0.16439 -0.28727 D21 -3.12426 0.00861 0.00000 -0.00042 -0.00384 -3.12809 D22 2.87348 -0.00059 0.00000 0.19240 0.19291 3.06639 D23 -1.19670 -0.00057 0.00000 0.11668 0.11675 -1.07995 D24 1.06715 0.00211 0.00000 0.16289 0.16175 1.22889 D25 -1.69877 0.00472 0.00000 0.16183 0.16248 -1.53628 D26 0.51423 0.00474 0.00000 0.08611 0.08632 0.60055 D27 2.77808 0.00743 0.00000 0.13231 0.13132 2.90940 D28 0.77426 0.00539 0.00000 0.05323 0.05531 0.82957 D29 2.98726 0.00541 0.00000 -0.02249 -0.02085 2.96641 D30 -1.03208 0.00809 0.00000 0.02371 0.02415 -1.00793 D31 0.88123 -0.00882 0.00000 0.08455 0.08834 0.96956 D32 -2.02702 -0.00715 0.00000 0.08021 0.08303 -1.94400 D33 -0.31213 0.00179 0.00000 -0.03937 -0.03792 -0.35005 D34 3.06280 0.00345 0.00000 -0.04371 -0.04323 3.01957 D35 3.04281 -0.00793 0.00000 0.13094 0.13271 -3.10766 D36 0.13456 -0.00626 0.00000 0.12660 0.12740 0.26196 D37 -1.11977 -0.00768 0.00000 0.14913 0.15235 -0.96742 D38 0.25950 0.01293 0.00000 -0.07240 -0.07268 0.18682 D39 3.02771 -0.00651 0.00000 0.11440 0.11339 3.14110 D40 1.79061 -0.00881 0.00000 0.15299 0.15707 1.94768 D41 -3.11331 0.01181 0.00000 -0.06854 -0.06796 3.10192 D42 -0.34510 -0.00763 0.00000 0.11825 0.11811 -0.22699 Item Value Threshold Converged? Maximum Force 0.027265 0.000450 NO RMS Force 0.009258 0.000300 NO Maximum Displacement 0.495949 0.001800 NO RMS Displacement 0.135157 0.001200 NO Predicted change in Energy= 6.533607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.209580 0.181658 0.496417 2 6 0 -4.634606 0.822764 -0.566311 3 6 0 -3.708470 0.284607 -1.453211 4 6 0 -3.193058 0.581902 1.730946 5 6 0 -2.284485 -0.032099 0.923197 6 6 0 -1.676510 0.497828 -0.217255 7 1 0 -5.884442 0.688929 1.157347 8 1 0 -4.771410 1.889674 -0.615662 9 1 0 -2.167751 -1.094355 1.058907 10 1 0 -1.710058 1.517347 -0.539431 11 1 0 -0.987326 -0.165491 -0.703115 12 1 0 -5.199188 -0.889049 0.562743 13 1 0 -3.426976 0.918259 -2.271508 14 1 0 -3.459734 -0.752677 -1.545596 15 1 0 -3.273297 1.651595 1.722125 16 1 0 -3.582837 0.101401 2.606815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367846 0.000000 3 C 2.462717 1.390659 0.000000 4 C 2.398045 2.722768 3.239272 0.000000 5 C 2.963784 2.910755 2.788431 1.361969 0.000000 6 C 3.618269 2.996290 2.387867 2.470318 1.396813 7 H 1.072190 2.133308 3.422476 2.753910 3.678913 8 H 2.084714 1.076776 2.099421 3.115771 3.499442 9 H 3.346240 3.521655 3.253626 2.076711 1.077233 10 H 3.886348 3.006019 2.519581 2.868616 2.206815 11 H 4.403047 3.781272 2.858296 3.368754 2.084540 12 H 1.072809 2.126927 2.768352 2.748263 3.059376 13 H 3.373672 2.091694 1.072550 4.023368 3.523437 14 H 2.846886 2.195755 1.070683 3.547949 2.827610 15 H 2.722548 2.788739 3.484364 1.072735 2.109707 16 H 2.665805 3.419841 4.066098 1.072359 2.130284 6 7 8 9 10 6 C 0.000000 7 H 4.430885 0.000000 8 H 3.416777 2.413336 0.000000 9 H 2.098798 4.123540 4.299726 0.000000 10 H 1.069739 4.581573 3.084852 3.095990 0.000000 11 H 1.072859 5.307834 4.307045 2.315365 1.838770 12 H 3.865370 1.820203 3.048431 3.078626 4.379447 13 H 2.731455 4.224782 2.343710 4.089978 2.511335 14 H 2.551105 3.906833 3.093104 2.927353 3.037555 15 H 2.764436 2.839679 2.786803 3.033535 2.752522 16 H 3.430248 2.782720 3.872335 2.414191 3.925693 11 12 13 14 15 11 H 0.000000 12 H 4.457097 0.000000 13 H 3.096169 3.800009 0.000000 14 H 2.677193 2.736675 1.822100 0.000000 15 H 3.795953 3.392358 4.063312 4.061193 0.000000 16 H 4.214682 2.787797 4.948695 4.241122 1.811516 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 -1.635378 -0.708798 -0.285842 2 6 0 -1.331123 0.475704 0.326848 3 6 0 -0.570312 1.510291 -0.206751 4 6 0 0.558448 -1.484375 0.294009 5 6 0 1.323134 -0.534011 -0.311817 6 6 0 1.651232 0.728536 0.187596 7 1 0 -2.194400 -1.472123 0.218560 8 1 0 -1.545210 0.541231 1.380090 9 1 0 1.534792 -0.687900 -1.356782 10 1 0 1.485911 1.080017 1.184327 11 1 0 2.270001 1.316994 -0.461917 12 1 0 -1.541113 -0.817064 -1.349003 13 1 0 -0.502814 2.395174 0.395571 14 1 0 -0.277518 1.607608 -1.232014 15 1 0 0.407651 -1.446732 1.355425 16 1 0 0.386698 -2.441285 -0.158516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430263 3.3364621 2.1949760 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 223.9230693109 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.014710 0.017533 0.003966 Ang= 2.66 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=4724268. 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) = -231.590198740 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0024 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 0.025043534 0.001012801 0.009526500 2 6 0.002377427 -0.003586683 -0.015619021 3 6 0.009322914 0.012781566 0.009885233 4 6 -0.014947394 0.004919427 0.002528930 5 6 0.013388035 0.000101936 -0.007089694 6 6 -0.037455199 -0.017805596 0.003865617 7 1 -0.000626883 0.000902171 -0.001213766 8 1 -0.002929218 -0.000399999 -0.003371965 9 1 0.005317009 0.000628284 0.001877028 10 1 0.006447124 0.002882828 0.011420042 11 1 0.000312012 0.005146265 -0.008731458 12 1 0.001300119 0.000068903 0.000938340 13 1 0.004310309 -0.003743748 -0.003272781 14 1 -0.011292207 -0.001657631 -0.000668291 15 1 -0.003031355 0.000335739 -0.000462018 16 1 0.002463773 -0.001586263 0.000387304 ------------------------------------------------------------------- Cartesian Forces: Max 0.037455199 RMS 0.009220419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025218469 RMS 0.004265541 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09208 0.00334 0.01029 0.02067 0.02113 Eigenvalues --- 0.02349 0.02410 0.02647 0.02765 0.02903 Eigenvalues --- 0.02976 0.03299 0.03516 0.04634 0.06296 Eigenvalues --- 0.06982 0.08779 0.09675 0.10356 0.11633 Eigenvalues --- 0.12014 0.12334 0.13444 0.13715 0.15685 Eigenvalues --- 0.15725 0.18385 0.21809 0.36030 0.36030 Eigenvalues --- 0.36032 0.36050 0.36059 0.36060 0.36061 Eigenvalues --- 0.36078 0.36368 0.36377 0.40637 0.43619 Eigenvalues --- 0.45327 0.455271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 A16 A25 D38 A1 1 0.30469 0.22558 -0.21740 -0.21695 0.20555 D35 D40 D41 D20 D7 1 0.19308 0.18817 -0.18516 0.18123 0.18053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03928 0.09735 -0.00762 -0.09208 2 R2 -0.66739 0.30469 0.02129 0.00334 3 R3 0.00143 0.00173 0.00249 0.01029 4 R4 0.00115 -0.00369 -0.00006 0.02067 5 R5 -0.03694 -0.12390 -0.00024 0.02113 6 R6 -0.00001 0.00031 -0.00085 0.02349 7 R7 0.64326 -0.01373 0.00042 0.02410 8 R8 -0.00203 -0.00070 0.00090 0.02647 9 R9 -0.00182 -0.00919 -0.00090 0.02765 10 R10 -0.03947 0.10888 0.00016 0.02903 11 R11 -0.00173 -0.00158 -0.00195 0.02976 12 R12 -0.00204 0.00109 -0.00399 0.03299 13 R13 0.03616 -0.10867 0.00017 0.03516 14 R14 0.00001 0.00112 -0.00232 0.04634 15 R15 0.00103 -0.00832 0.00338 0.06296 16 R16 0.00146 -0.00035 -0.00975 0.06982 17 A1 0.07629 0.20555 0.00020 0.08779 18 A2 0.00791 -0.10106 0.00228 0.09675 19 A3 -0.00732 0.05097 0.00122 0.10356 20 A4 -0.02201 -0.03836 -0.00365 0.11633 21 A5 0.00127 -0.00126 -0.00103 0.12014 22 A6 -0.01388 0.01039 -0.00098 0.12334 23 A7 0.00116 0.04312 -0.00318 0.13444 24 A8 0.00043 -0.03420 -0.00090 0.13715 25 A9 -0.00262 -0.00716 -0.00232 0.15685 26 A10 -0.08546 -0.14691 0.00238 0.15725 27 A11 0.00004 0.03709 -0.01770 0.18385 28 A12 0.00404 0.03793 0.00198 0.21809 29 A13 0.02110 0.02640 0.00015 0.36030 30 A14 -0.00159 -0.08608 0.00017 0.36030 31 A15 0.01370 0.00326 -0.00138 0.36032 32 A16 -0.08475 0.22558 -0.00036 0.36050 33 A17 -0.00719 0.01550 -0.00035 0.36059 34 A18 0.02640 -0.04754 0.00020 0.36060 35 A19 0.00671 0.01904 0.00109 0.36061 36 A20 0.00029 -0.09181 0.00157 0.36078 37 A21 0.01590 0.00160 0.00019 0.36368 38 A22 0.01049 0.07018 0.00007 0.36377 39 A23 -0.00762 -0.04220 0.00703 0.40637 40 A24 -0.00378 -0.02085 0.00244 0.43619 41 A25 0.06990 -0.21740 0.02295 0.45327 42 A26 -0.00103 -0.07203 0.00056 0.45527 43 A27 -0.01791 0.05759 0.000001000.00000 44 A28 -0.00026 -0.00156 0.000001000.00000 45 A29 0.00389 0.04801 0.000001000.00000 46 A30 -0.01205 0.00575 0.000001000.00000 47 D1 0.05887 0.10740 0.000001000.00000 48 D2 0.06524 0.09886 0.000001000.00000 49 D3 0.04407 0.15586 0.000001000.00000 50 D4 0.05044 0.14732 0.000001000.00000 51 D5 -0.01801 -0.02165 0.000001000.00000 52 D6 -0.01164 -0.03019 0.000001000.00000 53 D7 -0.00047 0.18053 0.000001000.00000 54 D8 0.03830 -0.00913 0.000001000.00000 55 D9 0.08096 0.01879 0.000001000.00000 56 D10 -0.09004 0.13688 0.000001000.00000 57 D11 -0.05127 -0.05278 0.000001000.00000 58 D12 -0.00861 -0.02486 0.000001000.00000 59 D13 -0.04371 0.16179 0.000001000.00000 60 D14 -0.00494 -0.02787 0.000001000.00000 61 D15 0.03772 0.00005 0.000001000.00000 62 D16 0.07914 0.17007 0.000001000.00000 63 D17 0.06494 0.17559 0.000001000.00000 64 D18 -0.00779 -0.13504 0.000001000.00000 65 D19 0.07311 0.17571 0.000001000.00000 66 D20 0.05891 0.18123 0.000001000.00000 67 D21 -0.01382 -0.12940 0.000001000.00000 68 D22 -0.00542 0.13261 0.000001000.00000 69 D23 0.03294 0.07749 0.000001000.00000 70 D24 0.07664 0.05458 0.000001000.00000 71 D25 -0.08559 0.05393 0.000001000.00000 72 D26 -0.04722 -0.00119 0.000001000.00000 73 D27 -0.00353 -0.02411 0.000001000.00000 74 D28 -0.04164 -0.03042 0.000001000.00000 75 D29 -0.00328 -0.08554 0.000001000.00000 76 D30 0.04042 -0.10846 0.000001000.00000 77 D31 -0.07416 0.15126 0.000001000.00000 78 D32 -0.06844 0.11672 0.000001000.00000 79 D33 0.00395 -0.02312 0.000001000.00000 80 D34 0.00967 -0.05766 0.000001000.00000 81 D35 -0.06931 0.19308 0.000001000.00000 82 D36 -0.06359 0.15854 0.000001000.00000 83 D37 -0.06456 0.15637 0.000001000.00000 84 D38 0.01480 -0.21695 0.000001000.00000 85 D39 -0.03993 0.11606 0.000001000.00000 86 D40 -0.07069 0.18817 0.000001000.00000 87 D41 0.00867 -0.18516 0.000001000.00000 88 D42 -0.04606 0.14786 0.000001000.00000 RFO step: Lambda0=6.270839029D-04 Lambda=-2.24786594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.06879139 RMS(Int)= 0.00647699 Iteration 2 RMS(Cart)= 0.00934095 RMS(Int)= 0.00057639 Iteration 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.00057628 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58485 0.01165 0.00000 0.02514 0.02576 2.61062 R2 6.83754 -0.02522 0.00000 -0.25751 -0.25816 6.57938 R3 2.02615 0.00007 0.00000 -0.00035 -0.00035 2.02580 R4 2.02732 0.00000 0.00000 0.00099 0.00099 2.02831 R5 2.62796 -0.00484 0.00000 -0.01651 -0.01649 2.61147 R6 2.03481 0.00013 0.00000 0.00223 0.00223 2.03704 R7 6.12134 -0.00284 0.00000 -0.05553 -0.05540 6.06594 R8 2.02683 0.00142 0.00000 0.00246 0.00246 2.02928 R9 2.02330 -0.00096 0.00000 -0.00055 -0.00055 2.02274 R10 2.57375 0.01377 0.00000 0.03609 0.03611 2.60986 R11 2.02718 0.00057 0.00000 0.00189 0.00189 2.02907 R12 2.02647 0.00013 0.00000 0.00070 0.00070 2.02716 R13 2.63959 -0.00588 0.00000 -0.01260 -0.01195 2.62764 R14 2.03568 0.00019 0.00000 0.00020 0.00020 2.03588 R15 2.02151 -0.00089 0.00000 -0.00004 -0.00004 2.02147 R16 2.02741 0.00097 0.00000 0.00187 0.00187 2.02928 A1 0.92147 0.00198 0.00000 0.04320 0.04313 0.96460 A2 2.11970 0.00092 0.00000 -0.01365 -0.01518 2.10452 A3 2.10801 -0.00196 0.00000 -0.00180 -0.00230 2.10571 A4 2.33900 0.00075 0.00000 0.02751 0.02787 2.36687 A5 1.66086 -0.00229 0.00000 -0.00700 -0.00677 1.65409 A6 2.02659 0.00076 0.00000 -0.00243 -0.00319 2.02340 A7 2.20689 -0.00350 0.00000 -0.01701 -0.01683 2.19006 A8 2.03377 0.00217 0.00000 0.01083 0.01046 2.04423 A9 2.02508 0.00111 0.00000 0.00004 -0.00031 2.02476 A10 0.98068 -0.00458 0.00000 -0.01581 -0.01496 0.96573 A11 2.01832 0.00575 0.00000 0.01948 0.01960 2.03792 A12 2.19525 -0.00531 0.00000 -0.02380 -0.02441 2.17084 A13 2.28363 0.00471 0.00000 0.05709 0.05651 2.34014 A14 1.70800 -0.00004 0.00000 -0.02981 -0.03028 1.67771 A15 2.03259 -0.00113 0.00000 -0.00055 -0.00044 2.03215 A16 1.02604 -0.00148 0.00000 -0.00511 -0.00514 1.02090 A17 1.64239 -0.00159 0.00000 0.01544 0.01586 1.65825 A18 2.35169 0.00245 0.00000 0.03692 0.03582 2.38750 A19 2.08813 -0.00048 0.00000 -0.00494 -0.00498 2.08315 A20 2.12337 0.00100 0.00000 -0.00783 -0.00794 2.11543 A21 2.01123 -0.00026 0.00000 -0.00855 -0.01001 2.00123 A22 2.21875 -0.00422 0.00000 -0.02428 -0.02354 2.19521 A23 2.02876 0.00351 0.00000 0.02054 0.01982 2.04859 A24 2.01507 0.00052 0.00000 0.00099 0.00087 2.01594 A25 0.90307 -0.00107 0.00000 -0.01010 -0.00898 0.89409 A26 1.68309 0.00018 0.00000 -0.00544 -0.00678 1.67631 A27 2.29502 0.00312 0.00000 0.03857 0.03900 2.33402 A28 2.20659 -0.00442 0.00000 -0.03646 -0.03677 2.16983 A29 1.99851 0.00519 0.00000 0.02919 0.02871 2.02722 A30 2.06349 -0.00154 0.00000 -0.00112 -0.00165 2.06184 D1 0.92995 -0.00145 0.00000 -0.02505 -0.02500 0.90495 D2 -2.00295 -0.00040 0.00000 0.01086 0.01083 -1.99212 D3 3.09310 -0.00051 0.00000 0.02669 0.02658 3.11968 D4 0.16020 0.00054 0.00000 0.06261 0.06242 0.22262 D5 -0.31434 -0.00165 0.00000 -0.05437 -0.05402 -0.36836 D6 3.03594 -0.00060 0.00000 -0.01846 -0.01819 3.01775 D7 3.01877 0.00000 0.00000 0.12383 0.12358 -3.14084 D8 0.71093 0.00572 0.00000 0.16368 0.16328 0.87421 D9 -1.68591 0.00465 0.00000 0.12996 0.12983 -1.55609 D10 1.26962 -0.00262 0.00000 0.12442 0.12427 1.39389 D11 -1.03822 0.00310 0.00000 0.16427 0.16397 -0.87425 D12 2.84813 0.00202 0.00000 0.13056 0.13051 2.97864 D13 -1.07912 -0.00146 0.00000 0.10914 0.10900 -0.97013 D14 2.89622 0.00426 0.00000 0.14898 0.14869 3.04491 D15 0.49938 0.00319 0.00000 0.11527 0.11524 0.61462 D16 -1.06599 0.00401 0.00000 0.13577 0.13511 -0.93089 D17 3.06210 0.00170 0.00000 0.07820 0.07776 3.13986 D18 0.22128 0.00443 0.00000 0.09678 0.09713 0.31841 D19 1.86782 0.00308 0.00000 0.10115 0.10078 1.96859 D20 -0.28727 0.00077 0.00000 0.04358 0.04343 -0.24384 D21 -3.12809 0.00350 0.00000 0.06216 0.06280 -3.06529 D22 3.06639 -0.00128 0.00000 0.06668 0.06632 3.13272 D23 -1.07995 -0.00035 0.00000 0.05187 0.05118 -1.02877 D24 1.22889 -0.00058 0.00000 0.09565 0.09579 1.32468 D25 -1.53628 0.00064 0.00000 0.04919 0.04918 -1.48710 D26 0.60055 0.00157 0.00000 0.03437 0.03404 0.63460 D27 2.90940 0.00134 0.00000 0.07815 0.07865 2.98805 D28 0.82957 0.00374 0.00000 0.06882 0.06833 0.89790 D29 2.96641 0.00467 0.00000 0.05400 0.05319 3.01960 D30 -1.00793 0.00443 0.00000 0.09778 0.09780 -0.91013 D31 0.96956 -0.00321 0.00000 -0.00553 -0.00412 0.96544 D32 -1.94400 -0.00236 0.00000 0.00874 0.01015 -1.93385 D33 -0.35005 -0.00028 0.00000 -0.02693 -0.02608 -0.37613 D34 3.01957 0.00057 0.00000 -0.01266 -0.01180 3.00777 D35 -3.10766 -0.00101 0.00000 0.03992 0.04001 -3.06765 D36 0.26196 -0.00016 0.00000 0.05419 0.05428 0.31625 D37 -0.96742 0.00181 0.00000 0.07155 0.07289 -0.89453 D38 0.18682 0.00613 0.00000 0.09387 0.09444 0.28126 D39 3.14110 0.00119 0.00000 0.04131 0.04154 -3.10054 D40 1.94768 0.00131 0.00000 0.05960 0.06106 2.00874 D41 3.10192 0.00563 0.00000 0.08192 0.08261 -3.09866 D42 -0.22699 0.00069 0.00000 0.02936 0.02971 -0.19728 Item Value Threshold Converged? Maximum Force 0.025218 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.218855 0.001800 NO RMS Displacement 0.073065 0.001200 NO Predicted change in Energy=-1.443799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.107070 0.235713 0.549010 2 6 0 -4.604478 0.832270 -0.591169 3 6 0 -3.694841 0.261298 -1.460817 4 6 0 -3.267813 0.532882 1.708997 5 6 0 -2.317683 -0.060099 0.900908 6 6 0 -1.721854 0.519983 -0.213521 7 1 0 -5.796839 0.760173 1.180163 8 1 0 -4.761951 1.892978 -0.701109 9 1 0 -2.173423 -1.122780 1.003685 10 1 0 -1.743246 1.566802 -0.432628 11 1 0 -1.028425 -0.096456 -0.754179 12 1 0 -5.083375 -0.831159 0.664199 13 1 0 -3.399275 0.851680 -2.307719 14 1 0 -3.486283 -0.787191 -1.514751 15 1 0 -3.352477 1.603174 1.723675 16 1 0 -3.630696 0.043022 2.591663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381479 0.000000 3 C 2.456511 1.381932 0.000000 4 C 2.194709 2.677139 3.209958 0.000000 5 C 2.827015 2.872637 2.752745 1.381080 0.000000 6 C 3.481659 2.923980 2.348477 2.467029 1.390489 7 H 1.072005 2.136478 3.412044 2.593705 3.585437 8 H 2.104384 1.077955 2.092430 3.144984 3.515027 9 H 3.264738 3.503684 3.210008 2.106269 1.077341 10 H 3.748429 2.958263 2.563248 2.824863 2.180620 11 H 4.294645 3.698277 2.781564 3.387944 2.098290 12 H 1.073334 2.138290 2.763545 2.499696 2.880906 13 H 3.384801 2.097483 1.073850 4.031492 3.506632 14 H 2.816450 2.173940 1.070390 3.490398 2.780233 15 H 2.515627 2.742317 3.472583 1.073735 2.124670 16 H 2.527695 3.420757 4.058861 1.072728 2.143196 6 7 8 9 10 6 C 0.000000 7 H 4.313415 0.000000 8 H 3.371209 2.427637 0.000000 9 H 2.093842 4.087273 4.324534 0.000000 10 H 1.069717 4.436594 3.048123 3.079269 0.000000 11 H 1.073849 5.216634 4.230825 2.335476 1.838693 12 H 3.727708 1.818677 3.064033 2.944166 4.255551 13 H 2.703596 4.233440 2.349976 4.045566 2.601884 14 H 2.552473 3.872411 3.077767 2.859850 3.122572 15 H 2.754081 2.642151 2.819606 3.056039 2.690835 16 H 3.426401 2.683061 3.942641 2.450390 3.876945 11 12 13 14 15 11 H 0.000000 12 H 4.358234 0.000000 13 H 2.988875 3.807944 0.000000 14 H 2.663954 2.701937 1.822709 0.000000 15 H 3.798647 3.169301 4.101106 4.027301 0.000000 16 H 4.240982 2.567019 4.971059 4.191986 1.806898 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 -1.533451 -0.715547 -0.251607 2 6 0 -1.305219 0.528011 0.305134 3 6 0 -0.525765 1.524770 -0.250437 4 6 0 0.455441 -1.488249 0.262189 5 6 0 1.287866 -0.545259 -0.308093 6 6 0 1.613573 0.689943 0.241133 7 1 0 -2.137794 -1.439021 0.258832 8 1 0 -1.573029 0.659405 1.340992 9 1 0 1.541590 -0.672243 -1.347402 10 1 0 1.459953 0.953539 1.266420 11 1 0 2.246352 1.320744 -0.354546 12 1 0 -1.395062 -0.877830 -1.303538 13 1 0 -0.445293 2.441113 0.303633 14 1 0 -0.239386 1.564376 -1.281045 15 1 0 0.281133 -1.464714 1.321420 16 1 0 0.306863 -2.447380 -0.194688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204809 3.5774109 2.2856841 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 226.4020405680 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.002394 0.008698 0.009082 Ang= 1.47 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=4724372. 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) = -231.605167060 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0024 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 0.033031230 -0.001964645 0.018660574 2 6 0.005831898 -0.002611502 -0.025634519 3 6 -0.006045669 0.014611555 0.008817287 4 6 -0.025897286 0.005361421 -0.006015713 5 6 0.021700012 0.004203250 -0.013945955 6 6 -0.028070810 -0.019607486 0.017943150 7 1 -0.001780125 0.000155514 -0.000725193 8 1 -0.003294857 -0.001476139 -0.001236000 9 1 0.002545880 0.000923623 0.003313602 10 1 0.003083493 0.001072936 0.005584950 11 1 -0.000095993 0.004959757 -0.005619815 12 1 -0.004185042 0.000059835 -0.003191262 13 1 0.003483605 -0.003435676 -0.001679026 14 1 -0.006455860 -0.000816966 0.000146777 15 1 0.002330110 0.000086893 0.002137567 16 1 0.003819416 -0.001522369 0.001443576 ------------------------------------------------------------------- Cartesian Forces: Max 0.033031230 RMS 0.010842031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020147898 RMS 0.005164480 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10253 0.00649 0.00989 0.02073 0.02122 Eigenvalues --- 0.02253 0.02478 0.02622 0.02717 0.02862 Eigenvalues --- 0.03003 0.03494 0.03723 0.04706 0.06217 Eigenvalues --- 0.06801 0.08681 0.09487 0.10152 0.11626 Eigenvalues --- 0.12317 0.12435 0.13445 0.13907 0.15606 Eigenvalues --- 0.15645 0.18402 0.21674 0.36030 0.36030 Eigenvalues --- 0.36033 0.36050 0.36059 0.36060 0.36062 Eigenvalues --- 0.36077 0.36368 0.36378 0.40640 0.43594 Eigenvalues --- 0.45179 0.455191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A1 A16 D7 A25 D35 1 0.22464 0.22139 0.21126 -0.20715 0.20343 D16 D40 D19 D17 D13 1 0.20308 0.20095 0.19426 0.19038 0.18635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03495 0.10814 0.01921 -0.10253 2 R2 -0.66788 0.18160 -0.02022 0.00649 3 R3 0.00151 0.00235 0.00336 0.00989 4 R4 0.00124 -0.00363 0.00045 0.02073 5 R5 -0.03790 -0.13087 -0.00003 0.02122 6 R6 0.00003 0.00000 -0.00002 0.02253 7 R7 0.64596 -0.02965 0.00090 0.02478 8 R8 -0.00190 -0.00052 0.00177 0.02622 9 R9 -0.00172 -0.00840 0.00031 0.02717 10 R10 -0.03602 0.11795 -0.00020 0.02862 11 R11 -0.00161 -0.00135 0.00077 0.03003 12 R12 -0.00193 0.00184 0.00012 0.03494 13 R13 0.03803 -0.11484 -0.00453 0.03723 14 R14 0.00001 0.00066 -0.00187 0.04706 15 R15 0.00114 -0.00713 0.00335 0.06217 16 R16 0.00156 -0.00057 -0.00614 0.06801 17 A1 0.07412 0.22464 0.00041 0.08681 18 A2 0.00567 -0.11555 0.00225 0.09487 19 A3 -0.00847 0.04591 0.00073 0.10152 20 A4 -0.01943 -0.02481 -0.00514 0.11626 21 A5 0.00291 -0.00057 -0.00050 0.12317 22 A6 -0.01509 0.00663 -0.00005 0.12435 23 A7 0.00386 0.03259 -0.00021 0.13445 24 A8 0.00077 -0.02976 -0.00045 0.13907 25 A9 -0.00565 -0.00369 0.00045 0.15606 26 A10 -0.08046 -0.14908 0.00116 0.15645 27 A11 0.00002 0.05116 -0.02399 0.18402 28 A12 0.00445 0.02112 -0.00043 0.21674 29 A13 0.01973 0.04456 -0.00021 0.36030 30 A14 -0.00244 -0.08501 0.00021 0.36030 31 A15 0.01377 0.00365 -0.00014 0.36033 32 A16 -0.08135 0.22139 -0.00008 0.36050 33 A17 -0.00776 0.02927 0.00057 0.36059 34 A18 0.02428 -0.03754 -0.00028 0.36060 35 A19 0.00749 0.01192 -0.00022 0.36062 36 A20 0.00264 -0.10360 0.00108 0.36077 37 A21 0.01559 -0.00208 0.00005 0.36368 38 A22 0.00261 0.05766 -0.00088 0.36378 39 A23 -0.00424 -0.03831 -0.00013 0.40640 40 A24 0.00086 -0.01338 -0.00229 0.43594 41 A25 0.07079 -0.20715 -0.02909 0.45179 42 A26 0.00052 -0.07583 -0.00405 0.45519 43 A27 -0.01656 0.07301 0.000001000.00000 44 A28 -0.00250 -0.01279 0.000001000.00000 45 A29 0.00303 0.06479 0.000001000.00000 46 A30 -0.01211 0.00644 0.000001000.00000 47 D1 0.05705 0.09153 0.000001000.00000 48 D2 0.06294 0.09709 0.000001000.00000 49 D3 0.04682 0.15886 0.000001000.00000 50 D4 0.05272 0.16441 0.000001000.00000 51 D5 -0.01661 -0.05295 0.000001000.00000 52 D6 -0.01071 -0.04739 0.000001000.00000 53 D7 -0.00192 0.21126 0.000001000.00000 54 D8 0.03991 0.04553 0.000001000.00000 55 D9 0.08292 0.06097 0.000001000.00000 56 D10 -0.08837 0.16896 0.000001000.00000 57 D11 -0.04654 0.00323 0.000001000.00000 58 D12 -0.00353 0.01867 0.000001000.00000 59 D13 -0.04262 0.18635 0.000001000.00000 60 D14 -0.00079 0.02062 0.000001000.00000 61 D15 0.04222 0.03605 0.000001000.00000 62 D16 0.07740 0.20308 0.000001000.00000 63 D17 0.06240 0.19038 0.000001000.00000 64 D18 -0.00718 -0.09023 0.000001000.00000 65 D19 0.07234 0.19426 0.000001000.00000 66 D20 0.05734 0.18156 0.000001000.00000 67 D21 -0.01224 -0.09905 0.000001000.00000 68 D22 0.00152 0.15276 0.000001000.00000 69 D23 0.03798 0.08704 0.000001000.00000 70 D24 0.08366 0.08524 0.000001000.00000 71 D25 -0.08347 0.06804 0.000001000.00000 72 D26 -0.04701 0.00233 0.000001000.00000 73 D27 -0.00133 0.00052 0.000001000.00000 74 D28 -0.03870 -0.00219 0.000001000.00000 75 D29 -0.00225 -0.06791 0.000001000.00000 76 D30 0.04344 -0.06971 0.000001000.00000 77 D31 -0.07007 0.15500 0.000001000.00000 78 D32 -0.06618 0.12765 0.000001000.00000 79 D33 0.00494 -0.03576 0.000001000.00000 80 D34 0.00882 -0.06310 0.000001000.00000 81 D35 -0.06463 0.20343 0.000001000.00000 82 D36 -0.06074 0.17608 0.000001000.00000 83 D37 -0.06465 0.17734 0.000001000.00000 84 D38 0.01518 -0.15737 0.000001000.00000 85 D39 -0.04275 0.12859 0.000001000.00000 86 D40 -0.06910 0.20095 0.000001000.00000 87 D41 0.01073 -0.13376 0.000001000.00000 88 D42 -0.04720 0.15220 0.000001000.00000 RFO step: Lambda0=3.480442227D-03 Lambda=-2.11323194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.04269626 RMS(Int)= 0.00714141 Iteration 2 RMS(Cart)= 0.01010777 RMS(Int)= 0.00090220 Iteration 3 RMS(Cart)= 0.00001482 RMS(Int)= 0.00090206 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.01599 0.00000 0.00755 0.00740 2.61802 R2 6.57938 -0.02015 0.00000 -0.26588 -0.26583 6.31355 R3 2.02580 0.00079 0.00000 0.00164 0.00164 2.02744 R4 2.02831 -0.00049 0.00000 0.00029 0.00029 2.02860 R5 2.61147 -0.01418 0.00000 -0.00042 -0.00007 2.61140 R6 2.03704 -0.00085 0.00000 -0.00169 -0.00169 2.03535 R7 6.06594 -0.00142 0.00000 -0.00666 -0.00688 6.05906 R8 2.02928 0.00039 0.00000 0.00076 0.00076 2.03005 R9 2.02274 -0.00047 0.00000 0.00262 0.00262 2.02537 R10 2.60986 0.01441 0.00000 0.00432 0.00468 2.61454 R11 2.02907 -0.00007 0.00000 0.00062 0.00062 2.02968 R12 2.02716 0.00059 0.00000 0.00171 0.00171 2.02888 R13 2.62764 -0.01679 0.00000 -0.00976 -0.00990 2.61774 R14 2.03588 -0.00025 0.00000 -0.00123 -0.00123 2.03465 R15 2.02147 -0.00016 0.00000 0.00339 0.00339 2.02486 R16 2.02928 -0.00008 0.00000 -0.00051 -0.00051 2.02877 A1 0.96460 0.01058 0.00000 0.01511 0.01599 0.98059 A2 2.10452 -0.00491 0.00000 -0.00799 -0.00881 2.09571 A3 2.10571 0.00080 0.00000 -0.01895 -0.02043 2.08528 A4 2.36687 -0.00248 0.00000 0.02150 0.02114 2.38802 A5 1.65409 -0.00075 0.00000 0.02084 0.02077 1.67486 A6 2.02340 0.00156 0.00000 -0.00074 -0.00246 2.02094 A7 2.19006 -0.00368 0.00000 -0.03705 -0.03732 2.15274 A8 2.04423 0.00009 0.00000 0.01029 0.01013 2.05436 A9 2.02476 0.00333 0.00000 0.01918 0.01895 2.04372 A10 0.96573 -0.00834 0.00000 0.00286 0.00358 0.96930 A11 2.03792 0.00784 0.00000 0.02432 0.02283 2.06075 A12 2.17084 -0.00560 0.00000 -0.04404 -0.04510 2.12574 A13 2.34014 0.00564 0.00000 0.03849 0.03770 2.37785 A14 1.67771 -0.00042 0.00000 0.01693 0.01708 1.69479 A15 2.03215 -0.00190 0.00000 -0.00904 -0.01128 2.02088 A16 1.02090 0.00814 0.00000 -0.02026 -0.01872 1.00218 A17 1.65825 -0.00085 0.00000 0.02011 0.01832 1.67658 A18 2.38750 -0.00102 0.00000 0.03388 0.03352 2.42102 A19 2.08315 0.00100 0.00000 -0.01501 -0.01540 2.06774 A20 2.11543 -0.00505 0.00000 -0.01011 -0.00996 2.10547 A21 2.00123 0.00135 0.00000 0.00052 -0.00116 2.00006 A22 2.19521 -0.00347 0.00000 -0.04419 -0.04419 2.15102 A23 2.04859 0.00001 0.00000 0.01265 0.01254 2.06112 A24 2.01594 0.00324 0.00000 0.02386 0.02324 2.03917 A25 0.89409 -0.00609 0.00000 0.03356 0.03398 0.92807 A26 1.67631 -0.00025 0.00000 0.02703 0.03023 1.70654 A27 2.33402 0.00476 0.00000 0.01329 0.01133 2.34535 A28 2.16983 -0.00524 0.00000 -0.04287 -0.04636 2.12346 A29 2.02722 0.00776 0.00000 0.02969 0.02849 2.05571 A30 2.06184 -0.00251 0.00000 -0.01326 -0.01558 2.04626 D1 0.90495 0.00196 0.00000 -0.03158 -0.03140 0.87355 D2 -1.99212 0.00274 0.00000 0.00302 0.00296 -1.98916 D3 3.11968 0.00328 0.00000 0.00169 0.00156 3.12124 D4 0.22262 0.00406 0.00000 0.03629 0.03591 0.25853 D5 -0.36836 -0.00502 0.00000 -0.09206 -0.09164 -0.46000 D6 3.01775 -0.00425 0.00000 -0.05746 -0.05728 2.96047 D7 -3.14084 -0.00027 0.00000 -0.00145 -0.00085 3.14150 D8 0.87421 0.00352 0.00000 0.10200 0.10255 0.97676 D9 -1.55609 0.00257 0.00000 0.06710 0.06732 -1.48876 D10 1.39389 -0.00376 0.00000 0.00811 0.00840 1.40229 D11 -0.87425 0.00003 0.00000 0.11155 0.11180 -0.76245 D12 2.97864 -0.00092 0.00000 0.07665 0.07657 3.05521 D13 -0.97013 -0.00261 0.00000 -0.04752 -0.04740 -1.01753 D14 3.04491 0.00118 0.00000 0.05593 0.05600 3.10091 D15 0.61462 0.00023 0.00000 0.02102 0.02077 0.63539 D16 -0.93089 0.00591 0.00000 0.04082 0.04116 -0.88973 D17 3.13986 0.00378 0.00000 0.00533 0.00542 -3.13791 D18 0.31841 0.00268 0.00000 0.11182 0.11101 0.42943 D19 1.96859 0.00475 0.00000 0.00557 0.00596 1.97455 D20 -0.24384 0.00262 0.00000 -0.02992 -0.02978 -0.27362 D21 -3.06529 0.00152 0.00000 0.07656 0.07582 -2.98947 D22 3.13272 -0.00099 0.00000 -0.01388 -0.01394 3.11878 D23 -1.02877 -0.00144 0.00000 -0.03980 -0.03997 -1.06874 D24 1.32468 -0.00146 0.00000 0.03319 0.03342 1.35810 D25 -1.48710 -0.00008 0.00000 0.00236 0.00223 -1.48487 D26 0.63460 -0.00053 0.00000 -0.02356 -0.02380 0.61080 D27 2.98805 -0.00055 0.00000 0.04943 0.04959 3.03763 D28 0.89790 0.00247 0.00000 0.05716 0.05755 0.95545 D29 3.01960 0.00202 0.00000 0.03124 0.03152 3.05112 D30 -0.91013 0.00200 0.00000 0.10424 0.10490 -0.80523 D31 0.96544 0.00026 0.00000 -0.04823 -0.04922 0.91622 D32 -1.93385 0.00090 0.00000 -0.01309 -0.01415 -1.94800 D33 -0.37613 -0.00366 0.00000 -0.07273 -0.07297 -0.44910 D34 3.00777 -0.00303 0.00000 -0.03760 -0.03791 2.96986 D35 -3.06765 0.00285 0.00000 -0.01007 -0.01041 -3.07806 D36 0.31625 0.00349 0.00000 0.02507 0.02465 0.34090 D37 -0.89453 0.00458 0.00000 0.01066 0.01120 -0.88333 D38 0.28126 0.00367 0.00000 0.14145 0.13985 0.42112 D39 -3.10054 0.00351 0.00000 0.01189 0.01155 -3.08899 D40 2.00874 0.00357 0.00000 -0.02505 -0.02461 1.98412 D41 -3.09866 0.00267 0.00000 0.10574 0.10404 -2.99462 D42 -0.19728 0.00251 0.00000 -0.02382 -0.02427 -0.22155 Item Value Threshold Converged? Maximum Force 0.020148 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.176319 0.001800 NO RMS Displacement 0.048528 0.001200 NO Predicted change in Energy=-9.689355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.044819 0.231107 0.547968 2 6 0 -4.578995 0.840023 -0.605960 3 6 0 -3.656882 0.256291 -1.453658 4 6 0 -3.278908 0.543731 1.717301 5 6 0 -2.340824 -0.072107 0.908003 6 6 0 -1.807265 0.522028 -0.223911 7 1 0 -5.747635 0.740488 1.178555 8 1 0 -4.744787 1.898597 -0.715505 9 1 0 -2.202891 -1.135052 1.009932 10 1 0 -1.781265 1.586788 -0.341163 11 1 0 -1.121729 -0.054433 -0.815779 12 1 0 -5.047454 -0.840235 0.615780 13 1 0 -3.351591 0.806343 -2.324441 14 1 0 -3.531926 -0.806881 -1.506210 15 1 0 -3.311167 1.617098 1.738516 16 1 0 -3.621592 0.068509 2.616981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385396 0.000000 3 C 2.435880 1.381893 0.000000 4 C 2.140915 2.678723 3.206316 0.000000 5 C 2.744659 2.851925 2.723471 1.383554 0.000000 6 C 3.340987 2.815950 2.236957 2.436085 1.385248 7 H 1.072874 2.135444 3.396210 2.534477 3.512815 8 H 2.113505 1.077063 2.103705 3.146904 3.506920 9 H 3.186904 3.486818 3.181069 2.115773 1.076692 10 H 3.644065 2.907761 2.554565 2.751032 2.150687 11 H 4.163169 3.577257 2.632572 3.380490 2.111381 12 H 1.073490 2.129641 2.723717 2.501293 2.828650 13 H 3.383586 2.112068 1.074255 4.050917 3.498860 14 H 2.754254 2.149208 1.071779 3.504168 2.790527 15 H 2.518714 2.776293 3.487303 1.074061 2.117719 16 H 2.516510 3.449522 4.075120 1.073635 2.140268 6 7 8 9 10 6 C 0.000000 7 H 4.188216 0.000000 8 H 3.281104 2.436059 0.000000 9 H 2.103522 4.013888 4.317568 0.000000 10 H 1.071511 4.331034 3.003302 3.067839 0.000000 11 H 1.073580 5.099831 4.117151 2.381149 1.831353 12 H 3.613816 1.818146 3.060249 2.886834 4.180212 13 H 2.622595 4.244567 2.392215 4.025739 2.647340 14 H 2.526806 3.809420 3.068527 2.864438 3.186189 15 H 2.704075 2.649222 2.855998 3.055068 2.581973 16 H 3.401196 2.653428 3.964372 2.458430 3.800341 11 12 13 14 15 11 H 0.000000 12 H 4.251842 0.000000 13 H 2.826531 3.772542 0.000000 14 H 2.617617 2.607831 1.817832 0.000000 15 H 3.756605 3.211497 4.143257 4.056187 0.000000 16 H 4.248326 2.619867 5.003494 4.216047 1.807261 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 -1.374567 -0.878132 -0.258595 2 6 0 -1.342277 0.382338 0.315421 3 6 0 -0.671656 1.454071 -0.242506 4 6 0 0.625951 -1.433959 0.263422 5 6 0 1.326441 -0.394831 -0.322879 6 6 0 1.431030 0.865159 0.243156 7 1 0 -1.896511 -1.678154 0.229868 8 1 0 -1.632692 0.469519 1.348923 9 1 0 1.588545 -0.483522 -1.363409 10 1 0 1.319449 1.019117 1.297663 11 1 0 1.954730 1.620868 -0.311116 12 1 0 -1.255290 -0.978090 -1.320745 13 1 0 -0.699651 2.393902 0.277068 14 1 0 -0.468917 1.508205 -1.293542 15 1 0 0.500548 -1.429338 1.330127 16 1 0 0.620251 -2.410386 -0.182952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174917 3.7647891 2.3687124 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 228.4762395018 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998162 -0.002987 0.000766 -0.060524 Ang= -6.95 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=4724518. 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) = -231.613320505 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0021 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 0.022901448 0.004086072 0.011493412 2 6 0.001146061 -0.002024113 -0.016467879 3 6 -0.004971037 0.011372951 0.006343774 4 6 -0.016414956 -0.001001005 -0.005549540 5 6 0.016517524 0.002615424 -0.006683642 6 6 -0.017217161 -0.014635947 0.011190841 7 1 -0.002083868 -0.000515396 -0.000720799 8 1 -0.001930415 -0.000995677 -0.000712740 9 1 0.001247307 0.000635518 0.002129178 10 1 0.000513354 -0.000096999 0.000658333 11 1 0.000769045 0.003570229 -0.003010233 12 1 -0.001552559 0.000197135 0.000293909 13 1 0.002533420 -0.001953818 -0.000625104 14 1 -0.002000952 -0.000153797 0.000452676 15 1 -0.001145289 0.000122794 0.000654554 16 1 0.001688078 -0.001223372 0.000553259 ------------------------------------------------------------------- Cartesian Forces: Max 0.022901448 RMS 0.007172564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012229053 RMS 0.003520059 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09608 0.00657 0.00969 0.02094 0.02136 Eigenvalues --- 0.02270 0.02381 0.02575 0.02678 0.02992 Eigenvalues --- 0.03122 0.03548 0.03951 0.05006 0.06694 Eigenvalues --- 0.07155 0.08757 0.09416 0.09766 0.11476 Eigenvalues --- 0.12221 0.12470 0.13347 0.14139 0.15444 Eigenvalues --- 0.15482 0.18262 0.21726 0.36030 0.36030 Eigenvalues --- 0.36033 0.36050 0.36059 0.36060 0.36062 Eigenvalues --- 0.36077 0.36368 0.36378 0.40697 0.43473 Eigenvalues --- 0.45135 0.455261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A1 D35 D16 D7 A16 1 0.22851 0.21394 0.21167 0.21113 0.21112 A25 D19 D17 D40 D36 1 -0.20531 0.19524 0.19483 0.19328 0.18963 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 0.7263 Tangent TS vect // Eig F Eigenval 1 R1 0.03345 0.00381 0.00157 0.03122 2 R2 -0.66320 -0.38598 -0.01480 0.00657 3 R3 0.00162 0.00352 -0.00206 0.00969 4 R4 0.00133 -0.00182 0.00068 0.02094 5 R5 -0.03528 0.00442 0.00001 0.02136 6 R6 0.00000 -0.00295 0.00067 0.02270 7 R7 0.65041 0.58995 0.00056 0.02381 8 R8 -0.00180 0.00263 0.00186 0.02575 9 R9 -0.00155 -0.00004 0.00075 0.02678 10 R10 -0.03485 0.01031 0.00045 0.02992 11 R11 -0.00151 -0.00106 0.01736 -0.09608 12 R12 -0.00181 0.00162 0.00095 0.03548 13 R13 0.03559 -0.00588 -0.00220 0.03951 14 R14 0.00000 -0.00158 -0.00315 0.05006 15 R15 0.00131 0.00119 0.00402 0.06694 16 R16 0.00163 0.00031 0.00230 0.07155 17 A1 0.07368 0.00887 0.00059 0.08757 18 A2 0.00323 -0.07731 0.00373 0.09416 19 A3 -0.01119 0.07204 0.00237 0.09766 20 A4 -0.02009 0.05400 -0.00182 0.11476 21 A5 0.00771 -0.03158 0.00089 0.12221 22 A6 -0.01560 0.00450 0.00003 0.12470 23 A7 0.00122 0.01095 -0.00304 0.13347 24 A8 0.00334 0.01375 -0.00036 0.14139 25 A9 -0.00523 0.02029 -0.00020 0.15444 26 A10 -0.07622 -0.09042 0.00050 0.15482 27 A11 0.00009 -0.03241 -0.01386 0.18262 28 A12 0.00876 0.01303 0.00429 0.21726 29 A13 0.02023 0.05113 0.00008 0.36030 30 A14 -0.00712 0.00288 -0.00019 0.36030 31 A15 0.01451 0.02339 -0.00020 0.36033 32 A16 -0.07745 -0.08097 0.00021 0.36050 33 A17 -0.01039 0.01246 0.00050 0.36059 34 A18 0.02288 -0.01035 0.00028 0.36060 35 A19 0.01017 0.04323 0.00001 0.36062 36 A20 0.00292 -0.02687 0.00068 0.36077 37 A21 0.01545 0.02361 -0.00004 0.36368 38 A22 0.00038 0.00938 -0.00067 0.36378 39 A23 -0.00438 0.00281 -0.00105 0.40697 40 A24 0.00343 0.00978 0.00147 0.43473 41 A25 0.07289 0.05862 -0.01646 0.45135 42 A26 0.00682 -0.01700 -0.00104 0.45526 43 A27 -0.01908 0.04062 0.000001000.00000 44 A28 -0.00857 0.01106 0.000001000.00000 45 A29 0.00331 -0.02699 0.000001000.00000 46 A30 -0.01391 -0.01090 0.000001000.00000 47 D1 0.06179 0.15272 0.000001000.00000 48 D2 0.06542 -0.04011 0.000001000.00000 49 D3 0.05107 0.25093 0.000001000.00000 50 D4 0.05471 0.05809 0.000001000.00000 51 D5 -0.01316 0.25030 0.000001000.00000 52 D6 -0.00952 0.05747 0.000001000.00000 53 D7 -0.00050 -0.00181 0.000001000.00000 54 D8 0.04097 -0.00994 0.000001000.00000 55 D9 0.08450 -0.01699 0.000001000.00000 56 D10 -0.08676 0.13589 0.000001000.00000 57 D11 -0.04529 0.12776 0.000001000.00000 58 D12 -0.00176 0.12071 0.000001000.00000 59 D13 -0.04138 0.10765 0.000001000.00000 60 D14 0.00009 0.09952 0.000001000.00000 61 D15 0.04362 0.09246 0.000001000.00000 62 D16 0.07309 -0.04339 0.000001000.00000 63 D17 0.05854 -0.10845 0.000001000.00000 64 D18 -0.00716 -0.12432 0.000001000.00000 65 D19 0.07073 0.14740 0.000001000.00000 66 D20 0.05619 0.08234 0.000001000.00000 67 D21 -0.00952 0.06647 0.000001000.00000 68 D22 0.00062 0.05879 0.000001000.00000 69 D23 0.03913 0.12280 0.000001000.00000 70 D24 0.08621 0.18062 0.000001000.00000 71 D25 -0.08526 -0.10934 0.000001000.00000 72 D26 -0.04675 -0.04534 0.000001000.00000 73 D27 0.00033 0.01249 0.000001000.00000 74 D28 -0.03941 0.01643 0.000001000.00000 75 D29 -0.00089 0.08043 0.000001000.00000 76 D30 0.04618 0.13826 0.000001000.00000 77 D31 -0.06951 0.00633 0.000001000.00000 78 D32 -0.06760 -0.08875 0.000001000.00000 79 D33 0.00575 0.07800 0.000001000.00000 80 D34 0.00766 -0.01708 0.000001000.00000 81 D35 -0.06049 -0.01575 0.000001000.00000 82 D36 -0.05858 -0.11083 0.000001000.00000 83 D37 -0.06683 -0.08402 0.000001000.00000 84 D38 0.01304 -0.07064 0.000001000.00000 85 D39 -0.04861 -0.15558 0.000001000.00000 86 D40 -0.06986 0.00893 0.000001000.00000 87 D41 0.01000 0.02231 0.000001000.00000 88 D42 -0.05164 -0.06264 0.000001000.00000 RFO step: Lambda0=3.129926275D-02 Lambda=-1.14494056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.04155293 RMS(Int)= 0.00458968 Iteration 2 RMS(Cart)= 0.00696704 RMS(Int)= 0.00034751 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00034745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61802 0.00889 0.00000 0.00049 0.00058 2.61859 R2 6.31355 -0.01223 0.00000 0.14985 0.14980 6.46335 R3 2.02744 0.00070 0.00000 -0.00132 -0.00132 2.02611 R4 2.02860 -0.00017 0.00000 0.00072 0.00072 2.02932 R5 2.61140 -0.00895 0.00000 -0.00376 -0.00345 2.60795 R6 2.03535 -0.00061 0.00000 0.00115 0.00115 2.03650 R7 6.05906 -0.00269 0.00000 -0.24402 -0.24432 5.81474 R8 2.03005 0.00023 0.00000 -0.00106 -0.00106 2.02898 R9 2.02537 -0.00010 0.00000 0.00001 0.00001 2.02538 R10 2.61454 0.00903 0.00000 -0.00204 -0.00172 2.61282 R11 2.02968 0.00017 0.00000 0.00046 0.00046 2.03014 R12 2.02888 0.00047 0.00000 -0.00056 -0.00056 2.02832 R13 2.61774 -0.00985 0.00000 0.00048 0.00056 2.61830 R14 2.03465 -0.00027 0.00000 0.00060 0.00060 2.03525 R15 2.02486 -0.00016 0.00000 -0.00047 -0.00047 2.02439 R16 2.02877 0.00023 0.00000 -0.00013 -0.00013 2.02865 A1 0.98059 0.00699 0.00000 0.00067 0.00097 0.98156 A2 2.09571 -0.00365 0.00000 0.02860 0.02903 2.12474 A3 2.08528 0.00124 0.00000 -0.02858 -0.02867 2.05661 A4 2.38802 0.00021 0.00000 -0.02082 -0.02115 2.36687 A5 1.67486 -0.00169 0.00000 0.01292 0.01337 1.68823 A6 2.02094 0.00045 0.00000 -0.00206 -0.00220 2.01874 A7 2.15274 0.00134 0.00000 -0.00442 -0.00535 2.14739 A8 2.05436 -0.00214 0.00000 -0.00635 -0.00740 2.04695 A9 2.04372 0.00029 0.00000 -0.00820 -0.00903 2.03469 A10 0.96930 -0.00591 0.00000 0.03485 0.03549 1.00479 A11 2.06075 0.00481 0.00000 0.01438 0.01519 2.07594 A12 2.12574 -0.00241 0.00000 -0.00567 -0.00611 2.11963 A13 2.37785 0.00496 0.00000 -0.01814 -0.01906 2.35879 A14 1.69479 -0.00185 0.00000 -0.00281 -0.00308 1.69171 A15 2.02088 -0.00142 0.00000 -0.00987 -0.01028 2.01059 A16 1.00218 0.00608 0.00000 0.03648 0.03683 1.03901 A17 1.67658 -0.00235 0.00000 -0.00479 -0.00448 1.67210 A18 2.42102 0.00029 0.00000 0.00495 0.00437 2.42539 A19 2.06774 0.00132 0.00000 -0.01716 -0.01757 2.05018 A20 2.10547 -0.00393 0.00000 0.00845 0.00797 2.11344 A21 2.00006 0.00108 0.00000 -0.00984 -0.00988 1.99018 A22 2.15102 0.00129 0.00000 -0.00347 -0.00317 2.14785 A23 2.06112 -0.00232 0.00000 -0.00216 -0.00260 2.05852 A24 2.03917 0.00048 0.00000 -0.00393 -0.00447 2.03470 A25 0.92807 -0.00440 0.00000 -0.02571 -0.02541 0.90267 A26 1.70654 -0.00200 0.00000 0.00555 0.00556 1.71209 A27 2.34535 0.00535 0.00000 -0.01385 -0.01388 2.33147 A28 2.12346 -0.00214 0.00000 -0.00518 -0.00521 2.11826 A29 2.05571 0.00490 0.00000 0.01255 0.01206 2.06777 A30 2.04626 -0.00226 0.00000 0.00380 0.00374 2.05000 D1 0.87355 -0.00172 0.00000 -0.06399 -0.06359 0.80996 D2 -1.98916 0.00040 0.00000 0.01723 0.01749 -1.97167 D3 3.12124 0.00140 0.00000 -0.10054 -0.10042 3.02082 D4 0.25853 0.00353 0.00000 -0.01932 -0.01934 0.23918 D5 -0.46000 -0.00351 0.00000 -0.10637 -0.10602 -0.56602 D6 2.96047 -0.00138 0.00000 -0.02514 -0.02494 2.93554 D7 3.14150 0.00020 0.00000 0.00396 0.00388 -3.13780 D8 0.97676 -0.00014 0.00000 0.00640 0.00644 0.98320 D9 -1.48876 0.00017 0.00000 0.00907 0.00922 -1.47955 D10 1.40229 -0.00082 0.00000 -0.05123 -0.05123 1.35106 D11 -0.76245 -0.00116 0.00000 -0.04879 -0.04867 -0.81112 D12 3.05521 -0.00086 0.00000 -0.04612 -0.04590 3.00931 D13 -1.01753 0.00092 0.00000 -0.04096 -0.04120 -1.05872 D14 3.10091 0.00058 0.00000 -0.03852 -0.03864 3.06228 D15 0.63539 0.00088 0.00000 -0.03585 -0.03586 0.59953 D16 -0.88973 0.00755 0.00000 0.02468 0.02515 -0.86458 D17 -3.13791 0.00445 0.00000 0.04869 0.04842 -3.08948 D18 0.42943 0.00212 0.00000 0.05394 0.05394 0.48336 D19 1.97455 0.00507 0.00000 -0.05582 -0.05516 1.91939 D20 -0.27362 0.00198 0.00000 -0.03180 -0.03189 -0.30551 D21 -2.98947 -0.00036 0.00000 -0.02655 -0.02638 -3.01585 D22 3.11878 0.00019 0.00000 -0.02130 -0.02119 3.09759 D23 -1.06874 0.00187 0.00000 -0.04788 -0.04759 -1.11632 D24 1.35810 0.00021 0.00000 -0.07031 -0.07022 1.28787 D25 -1.48487 -0.00095 0.00000 0.04554 0.04527 -1.43960 D26 0.61080 0.00073 0.00000 0.01896 0.01887 0.62966 D27 3.03763 -0.00093 0.00000 -0.00347 -0.00377 3.03386 D28 0.95545 -0.00001 0.00000 -0.00543 -0.00556 0.94989 D29 3.05112 0.00167 0.00000 -0.03201 -0.03196 3.01916 D30 -0.80523 0.00001 0.00000 -0.05444 -0.05460 -0.85983 D31 0.91622 -0.00311 0.00000 -0.00423 -0.00473 0.91149 D32 -1.94800 -0.00080 0.00000 0.03710 0.03648 -1.91151 D33 -0.44910 -0.00306 0.00000 -0.03586 -0.03573 -0.48484 D34 2.96986 -0.00075 0.00000 0.00546 0.00548 2.97534 D35 -3.07806 -0.00007 0.00000 0.00727 0.00761 -3.07045 D36 0.34090 0.00224 0.00000 0.04860 0.04882 0.38972 D37 -0.88333 0.00720 0.00000 0.04034 0.03988 -0.84344 D38 0.42112 0.00250 0.00000 0.03190 0.03179 0.45291 D39 -3.08899 0.00359 0.00000 0.06714 0.06696 -3.02204 D40 1.98412 0.00450 0.00000 -0.00025 -0.00054 1.98358 D41 -2.99462 -0.00019 0.00000 -0.00869 -0.00863 -3.00325 D42 -0.22155 0.00090 0.00000 0.02656 0.02654 -0.19501 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.003520 0.000300 NO Maximum Displacement 0.141201 0.001800 NO RMS Displacement 0.046434 0.001200 NO Predicted change in Energy= 2.648716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.074977 0.223728 0.570609 2 6 0 -4.615971 0.828612 -0.588526 3 6 0 -3.646011 0.269635 -1.395563 4 6 0 -3.301096 0.545601 1.649591 5 6 0 -2.325163 -0.068017 0.886220 6 6 0 -1.764533 0.517981 -0.237185 7 1 0 -5.747858 0.723495 1.239205 8 1 0 -4.771702 1.890451 -0.686605 9 1 0 -2.200982 -1.133089 0.986972 10 1 0 -1.731602 1.582429 -0.353238 11 1 0 -1.094812 -0.066497 -0.839091 12 1 0 -5.102634 -0.849408 0.599081 13 1 0 -3.304253 0.817931 -2.253111 14 1 0 -3.504034 -0.791501 -1.446111 15 1 0 -3.316643 1.619701 1.663795 16 1 0 -3.667459 0.091239 2.550364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385701 0.000000 3 C 2.431026 1.380067 0.000000 4 C 2.101062 2.611161 3.077026 0.000000 5 C 2.783200 2.868208 2.658041 1.382645 0.000000 6 C 3.420257 2.889746 2.223393 2.433457 1.385546 7 H 1.072173 2.152398 3.400846 2.487309 3.530712 8 H 2.109627 1.077670 2.096865 3.070686 3.506412 9 H 3.205333 3.487498 3.119651 2.113603 1.077011 10 H 3.725281 2.990516 2.544569 2.747662 2.147683 11 H 4.232399 3.641780 2.632729 3.381699 2.119071 12 H 1.073870 2.112582 2.711570 2.509017 2.899546 13 H 3.385548 2.119330 1.073692 3.912194 3.405718 14 H 2.750584 2.143973 1.071784 3.378224 2.711629 15 H 2.497105 2.717908 3.360184 1.074306 2.106193 16 H 2.432712 3.360956 3.950016 1.073340 2.143944 6 7 8 9 10 6 C 0.000000 7 H 4.253098 0.000000 8 H 3.335973 2.454264 0.000000 9 H 2.101210 4.011341 4.307117 0.000000 10 H 1.071262 4.404992 3.073796 3.064396 0.000000 11 H 1.073513 5.156960 4.168023 2.386575 1.833169 12 H 3.702974 1.816616 3.044557 2.941177 4.264341 13 H 2.554342 4.263378 2.399510 3.939775 2.582093 14 H 2.490403 3.813251 3.062139 2.781101 3.157757 15 H 2.690086 2.625693 2.777568 3.046415 2.565574 16 H 3.402009 2.539082 3.864515 2.468548 3.795009 11 12 13 14 15 11 H 0.000000 12 H 4.329426 0.000000 13 H 2.768266 3.761541 0.000000 14 H 2.588137 2.596476 1.811472 0.000000 15 H 3.747564 3.227984 3.998143 3.939610 0.000000 16 H 4.258145 2.598471 4.871691 4.096065 1.801464 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 -1.580862 -0.523826 -0.255352 2 6 0 -1.231014 0.696151 0.300912 3 6 0 -0.262441 1.518560 -0.237693 4 6 0 0.214870 -1.477974 0.273241 5 6 0 1.195944 -0.702280 -0.316251 6 6 0 1.650285 0.486598 0.231364 7 1 0 -2.256075 -1.195413 0.237207 8 1 0 -1.475036 0.854029 1.338650 9 1 0 1.408948 -0.864810 -1.359402 10 1 0 1.592961 0.673184 1.284692 11 1 0 2.332462 1.086064 -0.341093 12 1 0 -1.522080 -0.623421 -1.322976 13 1 0 -0.009420 2.427785 0.274268 14 1 0 -0.039769 1.508028 -1.286038 15 1 0 0.115182 -1.423268 1.341513 16 1 0 -0.067865 -2.425552 -0.144150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6689501 3.7146392 2.3832874 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 229.2143118375 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991816 0.004890 -0.000285 0.127580 Ang= 14.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.610405929 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.028943858 -0.002042394 0.011272102 2 6 0.010018803 0.008473613 -0.018507024 3 6 -0.009871539 0.006491448 -0.004101493 4 6 -0.020221158 0.001306369 0.004990252 5 6 0.016925851 -0.002441741 -0.011552235 6 6 -0.021764632 -0.012667669 0.017194758 7 1 -0.004084175 0.000864696 -0.003502099 8 1 -0.002642146 -0.000901140 -0.001386842 9 1 0.001617323 0.000618986 0.002436550 10 1 0.000465878 0.000250170 -0.000000901 11 1 0.001022288 0.003279030 -0.002014596 12 1 -0.000090959 -0.000489201 0.003818966 13 1 -0.000493984 -0.001239929 -0.001728681 14 1 -0.002423079 -0.000588396 -0.000208816 15 1 -0.002536897 0.000695062 0.000739604 16 1 0.005134568 -0.001608902 0.002550456 ------------------------------------------------------------------- Cartesian Forces: Max 0.028943858 RMS 0.008617540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017675072 RMS 0.004768171 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09664 0.00628 0.00971 0.02010 0.02164 Eigenvalues --- 0.02228 0.02325 0.02514 0.02779 0.02885 Eigenvalues --- 0.03194 0.03690 0.04418 0.05129 0.06659 Eigenvalues --- 0.07176 0.08756 0.09399 0.09820 0.11312 Eigenvalues --- 0.12093 0.12553 0.13286 0.14387 0.15125 Eigenvalues --- 0.15313 0.18328 0.21739 0.36030 0.36030 Eigenvalues --- 0.36033 0.36054 0.36060 0.36061 0.36063 Eigenvalues --- 0.36079 0.36368 0.36379 0.40805 0.43575 Eigenvalues --- 0.45148 0.455251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A1 A16 D16 D7 D35 1 0.23357 0.22147 0.22050 0.21596 0.21290 D36 D17 A25 D40 D37 1 0.20796 0.20722 -0.20519 0.19137 0.19120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03200 0.10941 0.02324 -0.09664 2 R2 -0.67330 0.12892 -0.01372 0.00628 3 R3 0.00147 0.00222 -0.00168 0.00971 4 R4 0.00122 -0.00292 -0.00797 0.02010 5 R5 -0.03436 -0.13127 -0.00066 0.02164 6 R6 0.00003 0.00025 -0.00451 0.02228 7 R7 0.63984 -0.08052 -0.00084 0.02325 8 R8 -0.00195 -0.00057 0.00165 0.02514 9 R9 -0.00173 -0.00728 0.00150 0.02779 10 R10 -0.03472 0.11656 0.00491 0.02885 11 R11 -0.00164 -0.00091 -0.00658 0.03194 12 R12 -0.00196 0.00234 0.00156 0.03690 13 R13 0.03537 -0.11521 0.00533 0.04418 14 R14 0.00000 0.00056 -0.00382 0.05129 15 R15 0.00113 -0.00573 -0.00565 0.06659 16 R16 0.00152 -0.00113 -0.00384 0.07176 17 A1 0.07211 0.23357 -0.00435 0.08756 18 A2 0.00915 -0.11552 0.01033 0.09399 19 A3 -0.01571 0.01502 -0.00163 0.09820 20 A4 -0.02064 -0.02743 -0.00243 0.11312 21 A5 0.00876 0.02647 0.00141 0.12093 22 A6 -0.01678 -0.00039 0.00265 0.12553 23 A7 0.00176 0.00974 -0.00007 0.13286 24 A8 0.00502 -0.02286 0.00049 0.14387 25 A9 -0.00934 0.00117 0.00009 0.15125 26 A10 -0.07942 -0.13993 0.00059 0.15313 27 A11 -0.00047 0.06516 0.01886 0.18328 28 A12 0.00945 0.01576 -0.00048 0.21739 29 A13 0.02292 0.05581 0.00027 0.36030 30 A14 -0.00785 -0.08678 -0.00002 0.36030 31 A15 0.01548 0.00494 -0.00035 0.36033 32 A16 -0.08036 0.22147 0.00088 0.36054 33 A17 -0.01238 0.04991 0.00065 0.36060 34 A18 0.02608 -0.02179 -0.00086 0.36061 35 A19 0.00999 -0.01102 0.00111 0.36063 36 A20 0.00545 -0.11576 -0.00018 0.36079 37 A21 0.01602 -0.01347 -0.00006 0.36368 38 A22 0.00208 0.04363 -0.00027 0.36379 39 A23 -0.00720 -0.03428 -0.00093 0.40805 40 A24 0.00322 -0.00743 -0.00033 0.43575 41 A25 0.06996 -0.20519 0.02271 0.45148 42 A26 0.00639 -0.07490 -0.00025 0.45525 43 A27 -0.01887 0.07781 0.000001000.00000 44 A28 -0.00941 -0.01538 0.000001000.00000 45 A29 0.00653 0.07488 0.000001000.00000 46 A30 -0.01359 0.01056 0.000001000.00000 47 D1 0.05243 0.06804 0.000001000.00000 48 D2 0.06249 0.10648 0.000001000.00000 49 D3 0.04328 0.14113 0.000001000.00000 50 D4 0.05334 0.17958 0.000001000.00000 51 D5 -0.02030 -0.11311 0.000001000.00000 52 D6 -0.01024 -0.07467 0.000001000.00000 53 D7 -0.00130 0.21596 0.000001000.00000 54 D8 0.04172 0.09867 0.000001000.00000 55 D9 0.08421 0.09517 0.000001000.00000 56 D10 -0.08896 0.16757 0.000001000.00000 57 D11 -0.04594 0.05028 0.000001000.00000 58 D12 -0.00345 0.04678 0.000001000.00000 59 D13 -0.04381 0.16043 0.000001000.00000 60 D14 -0.00079 0.04314 0.000001000.00000 61 D15 0.04170 0.03964 0.000001000.00000 62 D16 0.07790 0.22050 0.000001000.00000 63 D17 0.06679 0.20722 0.000001000.00000 64 D18 -0.00190 -0.02250 0.000001000.00000 65 D19 0.07063 0.17770 0.000001000.00000 66 D20 0.05952 0.16443 0.000001000.00000 67 D21 -0.00917 -0.06529 0.000001000.00000 68 D22 -0.00028 0.13683 0.000001000.00000 69 D23 0.03553 0.04789 0.000001000.00000 70 D24 0.08323 0.07989 0.000001000.00000 71 D25 -0.08384 0.08092 0.000001000.00000 72 D26 -0.04803 -0.00802 0.000001000.00000 73 D27 -0.00033 0.02397 0.000001000.00000 74 D28 -0.03841 0.02120 0.000001000.00000 75 D29 -0.00260 -0.06773 0.000001000.00000 76 D30 0.04510 -0.03574 0.000001000.00000 77 D31 -0.07403 0.14743 0.000001000.00000 78 D32 -0.06754 0.14249 0.000001000.00000 79 D33 -0.00004 -0.06595 0.000001000.00000 80 D34 0.00645 -0.07089 0.000001000.00000 81 D35 -0.06696 0.21290 0.000001000.00000 82 D36 -0.06047 0.20796 0.000001000.00000 83 D37 -0.06035 0.19120 0.000001000.00000 84 D38 0.01865 -0.08403 0.000001000.00000 85 D39 -0.04021 0.15835 0.000001000.00000 86 D40 -0.06852 0.19137 0.000001000.00000 87 D41 0.01048 -0.08386 0.000001000.00000 88 D42 -0.04838 0.15852 0.000001000.00000 RFO step: Lambda0=5.299581078D-03 Lambda=-1.72803079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04516476 RMS(Int)= 0.00702220 Iteration 2 RMS(Cart)= 0.01040615 RMS(Int)= 0.00066766 Iteration 3 RMS(Cart)= 0.00002230 RMS(Int)= 0.00066750 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61859 0.01336 0.00000 -0.00005 0.00031 2.61891 R2 6.46335 -0.01768 0.00000 -0.26621 -0.26668 6.19667 R3 2.02611 0.00078 0.00000 0.00210 0.00210 2.02821 R4 2.02932 0.00059 0.00000 0.00190 0.00190 2.03122 R5 2.60795 -0.01324 0.00000 0.01482 0.01451 2.62246 R6 2.03650 -0.00038 0.00000 -0.00153 -0.00153 2.03498 R7 5.81474 0.00972 0.00000 0.07014 0.07062 5.88535 R8 2.02898 0.00059 0.00000 0.00157 0.00157 2.03055 R9 2.02538 0.00027 0.00000 0.00385 0.00385 2.02922 R10 2.61282 0.01183 0.00000 -0.00198 -0.00234 2.61048 R11 2.03014 0.00074 0.00000 0.00196 0.00196 2.03211 R12 2.02832 0.00107 0.00000 0.00239 0.00239 2.03071 R13 2.61830 -0.01217 0.00000 0.00843 0.00878 2.62708 R14 2.03525 -0.00020 0.00000 -0.00133 -0.00133 2.03392 R15 2.02439 0.00026 0.00000 0.00375 0.00375 2.02814 R16 2.02865 -0.00002 0.00000 0.00032 0.00032 2.02897 A1 0.98156 0.01132 0.00000 0.00219 0.00258 0.98414 A2 2.12474 -0.00728 0.00000 -0.01861 -0.01845 2.10628 A3 2.05661 0.00368 0.00000 0.02091 0.02091 2.07752 A4 2.36687 -0.00147 0.00000 0.02994 0.03043 2.39730 A5 1.68823 -0.00166 0.00000 -0.01175 -0.01209 1.67614 A6 2.01874 0.00093 0.00000 -0.00703 -0.00713 2.01160 A7 2.14739 -0.00100 0.00000 -0.01063 -0.01094 2.13645 A8 2.04695 -0.00154 0.00000 -0.00507 -0.00483 2.04212 A9 2.03469 0.00238 0.00000 0.00702 0.00673 2.04142 A10 1.00479 -0.00776 0.00000 0.01033 0.01101 1.01580 A11 2.07594 0.00430 0.00000 -0.00962 -0.01039 2.06555 A12 2.11963 -0.00156 0.00000 -0.01319 -0.01414 2.10549 A13 2.35879 0.00729 0.00000 0.04681 0.04601 2.40480 A14 1.69171 -0.00171 0.00000 0.01026 0.01015 1.70186 A15 2.01059 -0.00196 0.00000 -0.01187 -0.01391 1.99669 A16 1.03901 0.00838 0.00000 -0.02790 -0.02744 1.01157 A17 1.67210 -0.00291 0.00000 -0.02095 -0.01970 1.65240 A18 2.42539 0.00107 0.00000 0.03596 0.03481 2.46020 A19 2.05018 0.00205 0.00000 0.01895 0.01827 2.06844 A20 2.11344 -0.00589 0.00000 -0.00695 -0.00604 2.10740 A21 1.99018 0.00101 0.00000 -0.00103 -0.00134 1.98884 A22 2.14785 0.00061 0.00000 -0.01073 -0.01081 2.13704 A23 2.05852 -0.00201 0.00000 -0.00690 -0.00778 2.05074 A24 2.03470 0.00107 0.00000 0.00370 0.00342 2.03812 A25 0.90267 -0.00464 0.00000 0.06358 0.06362 0.96629 A26 1.71209 -0.00170 0.00000 0.00964 0.00988 1.72197 A27 2.33147 0.00545 0.00000 0.02197 0.02242 2.35389 A28 2.11826 -0.00133 0.00000 -0.00381 -0.00638 2.11188 A29 2.06777 0.00423 0.00000 -0.00802 -0.00974 2.05803 A30 2.05000 -0.00240 0.00000 -0.02002 -0.02119 2.02881 D1 0.80996 0.00113 0.00000 -0.05218 -0.05280 0.75716 D2 -1.97167 0.00117 0.00000 -0.02588 -0.02662 -1.99829 D3 3.02082 0.00512 0.00000 -0.00772 -0.00793 3.01289 D4 0.23918 0.00516 0.00000 0.01859 0.01825 0.25743 D5 -0.56602 -0.00127 0.00000 -0.02105 -0.02112 -0.58713 D6 2.93554 -0.00124 0.00000 0.00526 0.00506 2.94060 D7 -3.13780 0.00011 0.00000 -0.03242 -0.03222 3.11316 D8 0.98320 -0.00126 0.00000 0.00367 0.00293 0.98613 D9 -1.47955 -0.00132 0.00000 -0.00409 -0.00414 -1.48369 D10 1.35106 0.00021 0.00000 0.00710 0.00760 1.35866 D11 -0.81112 -0.00115 0.00000 0.04319 0.04275 -0.76837 D12 3.00931 -0.00121 0.00000 0.03544 0.03568 3.04499 D13 -1.05872 0.00310 0.00000 0.00092 0.00135 -1.05737 D14 3.06228 0.00173 0.00000 0.03700 0.03651 3.09878 D15 0.59953 0.00167 0.00000 0.02925 0.02943 0.62896 D16 -0.86458 0.00856 0.00000 0.04951 0.04854 -0.81604 D17 -3.08948 0.00303 0.00000 -0.01260 -0.01242 -3.10191 D18 0.48336 0.00139 0.00000 0.08241 0.08179 0.56515 D19 1.91939 0.00778 0.00000 0.02110 0.02017 1.93956 D20 -0.30551 0.00225 0.00000 -0.04101 -0.04079 -0.34630 D21 -3.01585 0.00061 0.00000 0.05399 0.05342 -2.96243 D22 3.09759 0.00137 0.00000 -0.00661 -0.00733 3.09026 D23 -1.11632 0.00385 0.00000 0.03429 0.03385 -1.08248 D24 1.28787 0.00218 0.00000 0.04492 0.04478 1.33266 D25 -1.43960 -0.00267 0.00000 -0.03345 -0.03393 -1.47353 D26 0.62966 -0.00018 0.00000 0.00745 0.00725 0.63692 D27 3.03386 -0.00186 0.00000 0.01808 0.01819 3.05205 D28 0.94989 0.00002 0.00000 0.01916 0.01917 0.96906 D29 3.01916 0.00250 0.00000 0.06006 0.06035 3.07951 D30 -0.85983 0.00083 0.00000 0.07069 0.07129 -0.78854 D31 0.91149 -0.00236 0.00000 -0.10724 -0.10641 0.80508 D32 -1.91151 -0.00131 0.00000 -0.05671 -0.05604 -1.96756 D33 -0.48484 -0.00240 0.00000 -0.04889 -0.04821 -0.53305 D34 2.97534 -0.00135 0.00000 0.00163 0.00215 2.97749 D35 -3.07045 0.00275 0.00000 -0.07045 -0.07005 -3.14050 D36 0.38972 0.00381 0.00000 -0.01992 -0.01968 0.37004 D37 -0.84344 0.00683 0.00000 0.03201 0.03373 -0.80972 D38 0.45291 0.00156 0.00000 0.10498 0.10523 0.55814 D39 -3.02204 0.00284 0.00000 -0.00786 -0.00742 -3.02946 D40 1.98358 0.00527 0.00000 -0.01962 -0.01817 1.96541 D41 -3.00325 -0.00001 0.00000 0.05334 0.05334 -2.94991 D42 -0.19501 0.00128 0.00000 -0.05949 -0.05932 -0.25432 Item Value Threshold Converged? Maximum Force 0.017675 0.000450 NO RMS Force 0.004768 0.000300 NO Maximum Displacement 0.194839 0.001800 NO RMS Displacement 0.050482 0.001200 NO Predicted change in Energy=-6.157452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.030617 0.239344 0.558141 2 6 0 -4.589196 0.839727 -0.610324 3 6 0 -3.587802 0.288675 -1.397338 4 6 0 -3.299691 0.529575 1.694331 5 6 0 -2.332290 -0.071751 0.912773 6 6 0 -1.867637 0.496768 -0.267699 7 1 0 -5.720921 0.744446 1.206440 8 1 0 -4.764966 1.897141 -0.713348 9 1 0 -2.185727 -1.131442 1.031128 10 1 0 -1.817641 1.562319 -0.385841 11 1 0 -1.193203 -0.080059 -0.872022 12 1 0 -5.044203 -0.833639 0.620401 13 1 0 -3.270223 0.828191 -2.270643 14 1 0 -3.470098 -0.776419 -1.466688 15 1 0 -3.357190 1.603334 1.704321 16 1 0 -3.638325 0.066081 2.602779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385865 0.000000 3 C 2.430648 1.387747 0.000000 4 C 2.090757 2.659033 3.114396 0.000000 5 C 2.739254 2.871279 2.653833 1.381409 0.000000 6 C 3.279134 2.764398 2.068418 2.429283 1.390191 7 H 1.073284 2.142548 3.396702 2.479227 3.497891 8 H 2.106074 1.076863 2.107302 3.132761 3.526857 9 H 3.193144 3.515187 3.143246 2.107067 1.076306 10 H 3.600635 2.872986 2.403906 2.755022 2.149755 11 H 4.107692 3.528068 2.479118 3.375665 2.117329 12 H 1.074874 2.126469 2.729829 2.460691 2.832036 13 H 3.383452 2.120491 1.074521 3.976312 3.438569 14 H 2.750805 2.144217 1.073820 3.424427 2.730018 15 H 2.444290 2.731029 3.376656 1.075344 2.117281 16 H 2.479726 3.438999 4.006624 1.074606 2.140290 6 7 8 9 10 6 C 0.000000 7 H 4.133065 0.000000 8 H 3.248717 2.434778 0.000000 9 H 2.106942 4.005907 4.343730 0.000000 10 H 1.073245 4.294167 2.984308 3.065883 0.000000 11 H 1.073684 5.049757 4.085584 2.390082 1.823101 12 H 3.556582 1.814316 3.051888 2.903148 4.142926 13 H 2.467564 4.254767 2.408750 3.989735 2.490264 14 H 2.372017 3.811148 3.064658 2.831031 3.060807 15 H 2.707789 2.563748 2.813056 3.050331 2.596280 16 H 3.400069 2.597528 3.952063 2.452384 3.805977 11 12 13 14 15 11 H 0.000000 12 H 4.198263 0.000000 13 H 2.663658 3.777145 0.000000 14 H 2.454139 2.614770 1.805843 0.000000 15 H 3.762206 3.155905 4.050772 3.966267 0.000000 16 H 4.251378 2.591489 4.946368 4.159167 1.802613 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 -1.495931 -0.614054 -0.270899 2 6 0 -1.262515 0.637337 0.276972 3 6 0 -0.307379 1.505828 -0.232222 4 6 0 0.315450 -1.502869 0.276983 5 6 0 1.243085 -0.647334 -0.285018 6 6 0 1.501450 0.616765 0.232602 7 1 0 -2.155366 -1.309247 0.212620 8 1 0 -1.562024 0.786597 1.300519 9 1 0 1.515812 -0.815581 -1.312514 10 1 0 1.422155 0.809819 1.285358 11 1 0 2.158124 1.261735 -0.320201 12 1 0 -1.386478 -0.747711 -1.331800 13 1 0 -0.154880 2.445515 0.266104 14 1 0 -0.084680 1.519428 -1.282607 15 1 0 0.144255 -1.449593 1.337274 16 1 0 0.138122 -2.475002 -0.145261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5792283 3.9268747 2.4306042 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 230.6459739795 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.002316 0.009983 -0.032720 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=4724606. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616017958 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013992344 -0.000833936 -0.002212002 2 6 0.000418939 0.004549526 0.002017624 3 6 0.003725859 -0.001596372 -0.001446577 4 6 -0.001870176 0.003517179 0.001185918 5 6 0.002188010 -0.002598215 0.000968959 6 6 -0.017469509 -0.002927360 0.001377470 7 1 -0.002976107 0.000113122 -0.002260076 8 1 -0.002034775 -0.000409382 -0.001906240 9 1 0.002331500 0.000121989 0.002062559 10 1 0.003361933 -0.000369323 0.002778854 11 1 0.002793148 0.003144818 -0.001142439 12 1 -0.000234564 0.000942608 0.001562940 13 1 -0.000334423 -0.001108529 -0.001742839 14 1 -0.005216163 -0.000121799 -0.001966580 15 1 -0.000311063 -0.000680439 0.000831037 16 1 0.001635047 -0.001743886 -0.000108608 ------------------------------------------------------------------- Cartesian Forces: Max 0.017469509 RMS 0.003834758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008065545 RMS 0.001751428 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11895 0.00901 0.01328 0.01987 0.02182 Eigenvalues --- 0.02297 0.02358 0.02442 0.02782 0.02829 Eigenvalues --- 0.03153 0.03724 0.04484 0.05252 0.06691 Eigenvalues --- 0.07884 0.08827 0.09420 0.09676 0.11232 Eigenvalues --- 0.12015 0.12637 0.13250 0.14974 0.14983 Eigenvalues --- 0.15084 0.18655 0.22030 0.36030 0.36030 Eigenvalues --- 0.36033 0.36055 0.36060 0.36063 0.36064 Eigenvalues --- 0.36088 0.36369 0.36380 0.40947 0.43582 Eigenvalues --- 0.45528 0.458501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 R2 A1 D7 1 0.23165 -0.22066 -0.21037 -0.20818 -0.19998 A16 D31 D17 D20 D40 1 -0.19742 -0.18609 -0.18511 -0.18499 -0.18080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03329 -0.11283 0.00133 -0.11895 2 R2 -0.66777 -0.21037 0.00199 0.00901 3 R3 0.00162 -0.00096 0.00587 0.01328 4 R4 0.00135 0.00152 0.00604 0.01987 5 R5 -0.03252 0.14043 -0.00035 0.02182 6 R6 0.00000 0.00043 0.00287 0.02297 7 R7 0.65019 0.01066 0.00090 0.02358 8 R8 -0.00182 0.00220 -0.00365 0.02442 9 R9 -0.00154 0.00787 0.00122 0.02782 10 R10 -0.03529 -0.12153 0.00408 0.02829 11 R11 -0.00151 -0.00026 0.00417 0.03153 12 R12 -0.00181 -0.00179 0.00122 0.03724 13 R13 0.03275 0.12295 0.00342 0.04484 14 R14 -0.00001 0.00038 -0.00148 0.05252 15 R15 0.00132 0.00576 -0.00288 0.06691 16 R16 0.00162 0.00277 0.00365 0.07884 17 A1 0.07299 -0.20818 0.00090 0.08827 18 A2 0.00466 0.11576 0.00160 0.09420 19 A3 -0.01331 -0.02294 0.00209 0.09676 20 A4 -0.01806 0.03153 -0.00107 0.11232 21 A5 0.00632 -0.01522 0.00046 0.12015 22 A6 -0.01602 -0.00861 0.00089 0.12637 23 A7 -0.00115 -0.02979 0.00186 0.13250 24 A8 0.00889 0.02414 -0.00035 0.14974 25 A9 -0.00918 0.00374 -0.00081 0.14983 26 A10 -0.07540 0.16621 -0.00069 0.15084 27 A11 0.00104 -0.06996 0.00696 0.18655 28 A12 0.01221 -0.03837 -0.00563 0.22030 29 A13 0.01885 -0.03923 -0.00006 0.36030 30 A14 -0.00765 0.09209 -0.00020 0.36030 31 A15 0.01565 -0.02287 0.00009 0.36033 32 A16 -0.07651 -0.19742 0.00018 0.36055 33 A17 -0.00840 -0.04544 0.00029 0.36060 34 A18 0.02084 0.03498 0.00030 0.36063 35 A19 0.01041 0.00035 0.00029 0.36064 36 A20 0.00438 0.10995 -0.00149 0.36088 37 A21 0.01523 0.00345 0.00036 0.36369 38 A22 0.00181 -0.06041 0.00030 0.36380 39 A23 -0.00978 0.03357 -0.00062 0.40947 40 A24 0.00664 0.01186 0.00017 0.43582 41 A25 0.07226 0.23165 -0.00047 0.45528 42 A26 0.00684 0.08393 -0.00029 0.45850 43 A27 -0.01684 -0.06344 0.000001000.00000 44 A28 -0.01253 -0.00723 0.000001000.00000 45 A29 0.00436 -0.07949 0.000001000.00000 46 A30 -0.01533 -0.02783 0.000001000.00000 47 D1 0.05576 -0.10685 0.000001000.00000 48 D2 0.06183 -0.10274 0.000001000.00000 49 D3 0.04824 -0.15804 0.000001000.00000 50 D4 0.05431 -0.15393 0.000001000.00000 51 D5 -0.01664 0.04638 0.000001000.00000 52 D6 -0.01057 0.05049 0.000001000.00000 53 D7 0.00199 -0.19998 0.000001000.00000 54 D8 0.04052 -0.07275 0.000001000.00000 55 D9 0.08502 -0.07089 0.000001000.00000 56 D10 -0.08541 -0.16031 0.000001000.00000 57 D11 -0.04687 -0.03308 0.000001000.00000 58 D12 -0.00237 -0.03122 0.000001000.00000 59 D13 -0.03912 -0.15979 0.000001000.00000 60 D14 -0.00058 -0.03256 0.000001000.00000 61 D15 0.04392 -0.03070 0.000001000.00000 62 D16 0.06772 -0.17784 0.000001000.00000 63 D17 0.05894 -0.18511 0.000001000.00000 64 D18 -0.00637 0.09788 0.000001000.00000 65 D19 0.06540 -0.17772 0.000001000.00000 66 D20 0.05662 -0.18499 0.000001000.00000 67 D21 -0.00870 0.09800 0.000001000.00000 68 D22 -0.00317 -0.14143 0.000001000.00000 69 D23 0.03655 -0.05489 0.000001000.00000 70 D24 0.08504 -0.08304 0.000001000.00000 71 D25 -0.08729 -0.06251 0.000001000.00000 72 D26 -0.04757 0.02402 0.000001000.00000 73 D27 0.00091 -0.00412 0.000001000.00000 74 D28 -0.03977 0.00161 0.000001000.00000 75 D29 -0.00005 0.08815 0.000001000.00000 76 D30 0.04844 0.06001 0.000001000.00000 77 D31 -0.06769 -0.18609 0.000001000.00000 78 D32 -0.06480 -0.14317 0.000001000.00000 79 D33 0.00595 0.01617 0.000001000.00000 80 D34 0.00884 0.05909 0.000001000.00000 81 D35 -0.06103 -0.22066 0.000001000.00000 82 D36 -0.05814 -0.17774 0.000001000.00000 83 D37 -0.05831 -0.14260 0.000001000.00000 84 D38 0.01647 0.15856 0.000001000.00000 85 D39 -0.04587 -0.13463 0.000001000.00000 86 D40 -0.06442 -0.18080 0.000001000.00000 87 D41 0.01036 0.12036 0.000001000.00000 88 D42 -0.05197 -0.17283 0.000001000.00000 RFO step: Lambda0=1.492676101D-05 Lambda=-6.25083558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05172467 RMS(Int)= 0.00179942 Iteration 2 RMS(Cart)= 0.00168704 RMS(Int)= 0.00080001 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00080001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 -0.00052 0.00000 0.00068 0.00126 2.62017 R2 6.19667 -0.00807 0.00000 -0.20248 -0.20273 5.99394 R3 2.02821 0.00060 0.00000 0.00405 0.00405 2.03227 R4 2.03122 -0.00085 0.00000 -0.00436 -0.00436 2.02686 R5 2.62246 0.00014 0.00000 -0.00154 -0.00110 2.62136 R6 2.03498 0.00011 0.00000 -0.00043 -0.00043 2.03455 R7 5.88535 0.00490 0.00000 0.06328 0.06264 5.94799 R8 2.03055 0.00076 0.00000 0.00362 0.00362 2.03417 R9 2.02922 -0.00032 0.00000 -0.00008 -0.00008 2.02914 R10 2.61048 -0.00064 0.00000 0.00239 0.00281 2.61330 R11 2.03211 -0.00066 0.00000 -0.00312 -0.00312 2.02899 R12 2.03071 0.00015 0.00000 0.00140 0.00140 2.03211 R13 2.62708 -0.00084 0.00000 -0.00852 -0.00794 2.61914 R14 2.03392 0.00042 0.00000 0.00102 0.00102 2.03494 R15 2.02814 -0.00052 0.00000 -0.00080 -0.00080 2.02733 R16 2.02897 0.00071 0.00000 0.00350 0.00350 2.03247 A1 0.98414 0.00346 0.00000 0.04687 0.04736 1.03150 A2 2.10628 -0.00184 0.00000 -0.02350 -0.02589 2.08039 A3 2.07752 0.00077 0.00000 -0.00157 -0.00293 2.07459 A4 2.39730 0.00015 0.00000 0.03880 0.03940 2.43670 A5 1.67614 -0.00027 0.00000 0.00773 0.00758 1.68372 A6 2.01160 -0.00019 0.00000 -0.01876 -0.02047 1.99113 A7 2.13645 -0.00328 0.00000 -0.03550 -0.03379 2.10266 A8 2.04212 0.00159 0.00000 0.01785 0.01702 2.05914 A9 2.04142 0.00210 0.00000 0.02099 0.02018 2.06160 A10 1.01580 -0.00028 0.00000 -0.00640 -0.00612 1.00969 A11 2.06555 0.00055 0.00000 0.01453 0.01375 2.07930 A12 2.10549 -0.00130 0.00000 -0.04374 -0.04417 2.06132 A13 2.40480 0.00165 0.00000 0.04728 0.04684 2.45164 A14 1.70186 0.00048 0.00000 0.01089 0.01018 1.71204 A15 1.99669 -0.00066 0.00000 -0.01333 -0.01559 1.98110 A16 1.01157 0.00263 0.00000 0.02486 0.02553 1.03711 A17 1.65240 -0.00069 0.00000 0.01114 0.01148 1.66388 A18 2.46020 -0.00019 0.00000 0.00936 0.00894 2.46914 A19 2.06844 0.00023 0.00000 -0.00875 -0.00960 2.05885 A20 2.10740 -0.00166 0.00000 -0.00858 -0.00916 2.09824 A21 1.98884 0.00058 0.00000 -0.00965 -0.00998 1.97886 A22 2.13704 -0.00403 0.00000 -0.04198 -0.04195 2.09510 A23 2.05074 0.00184 0.00000 0.01387 0.01401 2.06475 A24 2.03812 0.00224 0.00000 0.02550 0.02553 2.06365 A25 0.96629 0.00203 0.00000 0.03634 0.03711 1.00340 A26 1.72197 -0.00022 0.00000 -0.00021 0.00026 1.72223 A27 2.35389 0.00221 0.00000 0.06460 0.06365 2.41754 A28 2.11188 -0.00076 0.00000 -0.02952 -0.03147 2.08041 A29 2.05803 0.00037 0.00000 0.00916 0.00580 2.06384 A30 2.02881 -0.00134 0.00000 -0.02954 -0.03165 1.99716 D1 0.75716 0.00185 0.00000 0.00930 0.00915 0.76631 D2 -1.99829 0.00013 0.00000 -0.00571 -0.00572 -2.00401 D3 3.01289 0.00349 0.00000 0.07592 0.07529 3.08818 D4 0.25743 0.00177 0.00000 0.06091 0.06043 0.31786 D5 -0.58713 0.00034 0.00000 -0.03668 -0.03641 -0.62355 D6 2.94060 -0.00137 0.00000 -0.05169 -0.05128 2.88932 D7 3.11316 0.00001 0.00000 0.04163 0.04061 -3.12941 D8 0.98613 0.00130 0.00000 0.08719 0.08713 1.07326 D9 -1.48369 0.00115 0.00000 0.05164 0.05197 -1.43172 D10 1.35866 -0.00046 0.00000 0.05049 0.04956 1.40821 D11 -0.76837 0.00083 0.00000 0.09606 0.09607 -0.67230 D12 3.04499 0.00068 0.00000 0.06051 0.06091 3.10590 D13 -1.05737 0.00019 0.00000 0.02121 0.02044 -1.03693 D14 3.09878 0.00148 0.00000 0.06678 0.06696 -3.11745 D15 0.62896 0.00133 0.00000 0.03123 0.03179 0.66076 D16 -0.81604 0.00018 0.00000 0.06079 0.06137 -0.75467 D17 -3.10191 -0.00154 0.00000 0.01079 0.01136 -3.09054 D18 0.56515 0.00161 0.00000 0.10379 0.10328 0.66843 D19 1.93956 0.00179 0.00000 0.07515 0.07558 2.01514 D20 -0.34630 0.00007 0.00000 0.02515 0.02557 -0.32073 D21 -2.96243 0.00322 0.00000 0.11815 0.11749 -2.84494 D22 3.09026 0.00037 0.00000 0.04910 0.04967 3.13993 D23 -1.08248 0.00038 0.00000 0.02396 0.02424 -1.05824 D24 1.33266 0.00003 0.00000 0.03867 0.03872 1.37138 D25 -1.47353 0.00018 0.00000 0.04337 0.04342 -1.43011 D26 0.63692 0.00019 0.00000 0.01823 0.01799 0.65491 D27 3.05205 -0.00017 0.00000 0.03294 0.03247 3.08453 D28 0.96906 0.00218 0.00000 0.10710 0.10780 1.07686 D29 3.07951 0.00219 0.00000 0.08196 0.08236 -3.12131 D30 -0.78854 0.00184 0.00000 0.09667 0.09685 -0.69169 D31 0.80508 -0.00036 0.00000 -0.03140 -0.03063 0.77445 D32 -1.96756 -0.00104 0.00000 -0.02927 -0.02912 -1.99668 D33 -0.53305 -0.00109 0.00000 -0.07105 -0.07064 -0.60369 D34 2.97749 -0.00178 0.00000 -0.06891 -0.06913 2.90836 D35 -3.14050 0.00049 0.00000 -0.01209 -0.01164 3.13104 D36 0.37004 -0.00019 0.00000 -0.00995 -0.01013 0.35991 D37 -0.80972 0.00037 0.00000 0.05536 0.05493 -0.75479 D38 0.55814 0.00222 0.00000 0.10699 0.10604 0.66418 D39 -3.02946 -0.00245 0.00000 -0.02455 -0.02498 -3.05444 D40 1.96541 0.00099 0.00000 0.05107 0.05115 2.01656 D41 -2.94991 0.00284 0.00000 0.10270 0.10227 -2.84765 D42 -0.25432 -0.00183 0.00000 -0.02884 -0.02876 -0.28308 Item Value Threshold Converged? Maximum Force 0.008066 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.227966 0.001800 NO RMS Displacement 0.051705 0.001200 NO Predicted change in Energy=-3.820933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961339 0.271285 0.561282 2 6 0 -4.583142 0.859526 -0.635972 3 6 0 -3.606586 0.275314 -1.429231 4 6 0 -3.311699 0.501180 1.696315 5 6 0 -2.318423 -0.089595 0.936845 6 6 0 -1.902358 0.504261 -0.244336 7 1 0 -5.684457 0.767103 1.184030 8 1 0 -4.784223 1.908828 -0.768918 9 1 0 -2.128782 -1.140832 1.072968 10 1 0 -1.829377 1.573385 -0.295223 11 1 0 -1.187378 -0.019868 -0.853326 12 1 0 -4.987921 -0.798955 0.626692 13 1 0 -3.295684 0.774681 -2.330721 14 1 0 -3.590733 -0.795627 -1.505563 15 1 0 -3.354104 1.573698 1.723307 16 1 0 -3.643521 0.037908 2.608261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386535 0.000000 3 C 2.407803 1.387165 0.000000 4 C 2.015556 2.680400 3.147541 0.000000 5 C 2.693750 2.916083 2.718610 1.382898 0.000000 6 C 3.171855 2.732434 2.088250 2.398412 1.385989 7 H 1.075430 2.129283 3.374691 2.441952 3.482128 8 H 2.117156 1.076635 2.119248 3.197995 3.603262 9 H 3.206131 3.598026 3.232703 2.117559 1.076843 10 H 3.498321 2.865123 2.475770 2.704279 2.126655 11 H 4.040875 3.514511 2.504269 3.359300 2.118687 12 H 1.072566 2.123376 2.699807 2.375745 2.779497 13 H 3.375129 2.130005 1.076434 4.036344 3.518380 14 H 2.699761 2.116742 1.073775 3.465774 2.842993 15 H 2.372717 2.754411 3.418779 1.073695 2.111327 16 H 2.445656 3.476060 4.044634 1.075348 2.136767 6 7 8 9 10 6 C 0.000000 7 H 4.051369 0.000000 8 H 3.248560 2.434741 0.000000 9 H 2.119644 4.036753 4.443460 0.000000 10 H 1.072819 4.207127 3.011316 3.054270 0.000000 11 H 1.075535 4.999386 4.082191 2.419382 1.806128 12 H 3.460890 1.802311 3.053082 2.913883 4.056392 13 H 2.523388 4.249678 2.437472 4.076266 2.632725 14 H 2.476088 3.749629 3.046497 2.984173 3.190536 15 H 2.668873 2.524274 2.892878 3.048446 2.529675 16 H 3.374381 2.593372 4.025777 2.457842 3.752203 11 12 13 14 15 11 H 0.000000 12 H 4.152295 0.000000 13 H 2.694245 3.753170 0.000000 14 H 2.608319 2.549246 1.798279 0.000000 15 H 3.724673 3.082435 4.132431 4.011895 0.000000 16 H 4.244827 2.536605 5.005733 4.197751 1.795983 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 -1.047540 -1.147014 -0.251943 2 6 0 -1.429261 0.075955 0.278261 3 6 0 -0.935704 1.258190 -0.253668 4 6 0 0.901708 -1.247066 0.250934 5 6 0 1.427787 -0.084901 -0.282939 6 6 0 1.085594 1.144274 0.258352 7 1 0 -1.403358 -2.051990 0.207363 8 1 0 -1.811812 0.092985 1.284495 9 1 0 1.802592 -0.110650 -1.292122 10 1 0 0.974214 1.235226 1.321491 11 1 0 1.445553 2.033020 -0.228819 12 1 0 -0.889310 -1.226027 -1.309827 13 1 0 -1.208804 2.193232 0.204398 14 1 0 -0.814993 1.322120 -1.318719 15 1 0 0.732800 -1.282880 1.310655 16 1 0 1.157614 -2.201661 -0.172898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200629 3.9331354 2.4417105 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 231.0492479449 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977210 -0.001894 0.004319 -0.212223 Ang= -24.51 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=4724551. 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) = -231.618306962 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002729713 -0.003381715 0.008099139 2 6 0.008696475 0.004346834 -0.003756479 3 6 -0.006329140 0.002144749 -0.002435227 4 6 -0.009941191 0.008148616 0.004841738 5 6 0.001034969 -0.004588473 -0.009126765 6 6 0.001957054 -0.006857220 0.001842354 7 1 -0.001147292 -0.000385016 -0.000522712 8 1 -0.000056328 -0.000324241 -0.000072546 9 1 0.000304653 0.000673959 -0.000038995 10 1 -0.003732548 0.000748286 -0.002638492 11 1 0.000588113 0.001400421 -0.001126363 12 1 -0.001674845 -0.001477637 -0.000607771 13 1 0.001055858 0.000634502 0.001151633 14 1 0.004923939 -0.000774268 0.002801555 15 1 0.000740281 0.001123823 0.001612693 16 1 0.000850290 -0.001432621 -0.000023760 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941191 RMS 0.003729267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012510174 RMS 0.002397564 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11825 0.00574 0.00998 0.02107 0.02188 Eigenvalues --- 0.02230 0.02303 0.02497 0.02578 0.03152 Eigenvalues --- 0.03474 0.03838 0.04962 0.05353 0.06635 Eigenvalues --- 0.08013 0.08603 0.09045 0.09719 0.11069 Eigenvalues --- 0.11828 0.12506 0.13096 0.14943 0.15012 Eigenvalues --- 0.15551 0.18735 0.22567 0.36030 0.36030 Eigenvalues --- 0.36034 0.36057 0.36061 0.36063 0.36064 Eigenvalues --- 0.36100 0.36370 0.36381 0.41499 0.43529 Eigenvalues --- 0.45536 0.463661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 A1 D7 A16 1 0.22802 -0.21981 -0.21088 -0.19997 -0.19814 R2 D31 D20 D17 D40 1 -0.19098 -0.18768 -0.18528 -0.18372 -0.18324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03118 -0.11500 -0.00282 -0.11825 2 R2 -0.65994 -0.19098 -0.00554 0.00574 3 R3 0.00171 -0.00129 -0.00253 0.00998 4 R4 0.00141 0.00155 0.00107 0.02107 5 R5 -0.03297 0.14022 0.00032 0.02188 6 R6 0.00000 0.00054 -0.00070 0.02230 7 R7 0.65654 0.01051 0.00091 0.02303 8 R8 -0.00173 0.00206 0.00195 0.02497 9 R9 -0.00145 0.00770 0.00128 0.02578 10 R10 -0.03192 -0.12419 -0.00133 0.03152 11 R11 -0.00145 -0.00027 -0.00248 0.03474 12 R12 -0.00174 -0.00196 0.00111 0.03838 13 R13 0.03293 0.12259 -0.00460 0.04962 14 R14 0.00000 0.00046 -0.00088 0.05353 15 R15 0.00141 0.00562 -0.00047 0.06635 16 R16 0.00171 0.00252 -0.00277 0.08013 17 A1 0.07448 -0.21088 0.00094 0.08603 18 A2 -0.00087 0.12684 0.00166 0.09045 19 A3 -0.01482 -0.01617 -0.00110 0.09719 20 A4 -0.01817 0.02477 -0.00328 0.11069 21 A5 0.00835 -0.01853 0.00030 0.11828 22 A6 -0.01627 -0.00135 0.00041 0.12506 23 A7 0.00086 -0.03133 -0.00078 0.13096 24 A8 0.00842 0.02480 0.00065 0.14943 25 A9 -0.00954 0.00418 0.00144 0.15012 26 A10 -0.07469 0.16576 -0.00120 0.15551 27 A11 0.00271 -0.07700 -0.00127 0.18735 28 A12 0.01639 -0.04331 0.00950 0.22567 29 A13 0.01791 -0.04340 -0.00007 0.36030 30 A14 -0.01023 0.09601 0.00008 0.36030 31 A15 0.01566 -0.02968 -0.00027 0.36034 32 A16 -0.07505 -0.19814 -0.00043 0.36057 33 A17 -0.00905 -0.05206 0.00068 0.36061 34 A18 0.01947 0.03587 0.00021 0.36063 35 A19 0.01379 0.00805 0.00061 0.36064 36 A20 0.00363 0.11267 0.00154 0.36100 37 A21 0.01606 0.00845 -0.00038 0.36370 38 A22 -0.00138 -0.05721 -0.00049 0.36381 39 A23 -0.00833 0.03239 0.00967 0.41499 40 A24 0.00943 0.00920 0.00183 0.43529 41 A25 0.07468 0.22802 0.00107 0.45536 42 A26 0.00959 0.09114 0.01413 0.46366 43 A27 -0.01768 -0.06905 0.000001000.00000 44 A28 -0.01610 -0.01607 0.000001000.00000 45 A29 -0.00054 -0.09222 0.000001000.00000 46 A30 -0.01565 -0.03363 0.000001000.00000 47 D1 0.05951 -0.10920 0.000001000.00000 48 D2 0.06228 -0.10339 0.000001000.00000 49 D3 0.05359 -0.16096 0.000001000.00000 50 D4 0.05636 -0.15515 0.000001000.00000 51 D5 -0.01212 0.04551 0.000001000.00000 52 D6 -0.00935 0.05132 0.000001000.00000 53 D7 -0.00049 -0.19997 0.000001000.00000 54 D8 0.03855 -0.08055 0.000001000.00000 55 D9 0.08652 -0.07075 0.000001000.00000 56 D10 -0.08742 -0.16284 0.000001000.00000 57 D11 -0.04837 -0.04343 0.000001000.00000 58 D12 -0.00041 -0.03363 0.000001000.00000 59 D13 -0.03915 -0.16257 0.000001000.00000 60 D14 -0.00010 -0.04316 0.000001000.00000 61 D15 0.04786 -0.03336 0.000001000.00000 62 D16 0.06305 -0.18157 0.000001000.00000 63 D17 0.05524 -0.18372 0.000001000.00000 64 D18 -0.00969 0.08307 0.000001000.00000 65 D19 0.06400 -0.18313 0.000001000.00000 66 D20 0.05619 -0.18528 0.000001000.00000 67 D21 -0.00873 0.08151 0.000001000.00000 68 D22 0.00067 -0.14773 0.000001000.00000 69 D23 0.03966 -0.06071 0.000001000.00000 70 D24 0.08879 -0.08995 0.000001000.00000 71 D25 -0.08785 -0.06580 0.000001000.00000 72 D26 -0.04887 0.02121 0.000001000.00000 73 D27 0.00026 -0.00803 0.000001000.00000 74 D28 -0.03854 -0.00573 0.000001000.00000 75 D29 0.00045 0.08128 0.000001000.00000 76 D30 0.04958 0.05204 0.000001000.00000 77 D31 -0.06135 -0.18768 0.000001000.00000 78 D32 -0.06252 -0.14341 0.000001000.00000 79 D33 0.00970 0.01746 0.000001000.00000 80 D34 0.00852 0.06174 0.000001000.00000 81 D35 -0.05668 -0.21981 0.000001000.00000 82 D36 -0.05785 -0.17553 0.000001000.00000 83 D37 -0.06220 -0.14384 0.000001000.00000 84 D38 0.01208 0.14285 0.000001000.00000 85 D39 -0.05257 -0.13035 0.000001000.00000 86 D40 -0.06474 -0.18324 0.000001000.00000 87 D41 0.00955 0.10346 0.000001000.00000 88 D42 -0.05511 -0.16974 0.000001000.00000 RFO step: Lambda0=6.736751938D-05 Lambda=-5.40634135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.05938545 RMS(Int)= 0.00680611 Iteration 2 RMS(Cart)= 0.01048321 RMS(Int)= 0.00136752 Iteration 3 RMS(Cart)= 0.00003201 RMS(Int)= 0.00136739 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62017 0.00885 0.00000 0.01347 0.01248 2.63265 R2 5.99394 -0.00454 0.00000 -0.25277 -0.25278 5.74115 R3 2.03227 0.00029 0.00000 0.00184 0.00184 2.03411 R4 2.02686 0.00148 0.00000 0.00358 0.00358 2.03044 R5 2.62136 -0.00220 0.00000 0.00298 0.00246 2.62383 R6 2.03455 -0.00030 0.00000 -0.00111 -0.00111 2.03344 R7 5.94799 -0.00372 0.00000 -0.04612 -0.04475 5.90324 R8 2.03417 -0.00037 0.00000 -0.00091 -0.00091 2.03326 R9 2.02914 0.00065 0.00000 0.00304 0.00304 2.03218 R10 2.61330 0.01251 0.00000 0.02471 0.02419 2.63748 R11 2.02899 0.00113 0.00000 0.00279 0.00279 2.03178 R12 2.03211 0.00033 0.00000 0.00102 0.00102 2.03314 R13 2.61914 0.00000 0.00000 0.00480 0.00378 2.62292 R14 2.03494 -0.00061 0.00000 -0.00210 -0.00210 2.03284 R15 2.02733 0.00062 0.00000 0.00284 0.00284 2.03018 R16 2.03247 0.00035 0.00000 0.00209 0.00209 2.03455 A1 1.03150 -0.00375 0.00000 -0.04924 -0.04804 0.98346 A2 2.08039 0.00140 0.00000 -0.04218 -0.03592 2.04447 A3 2.07459 0.00055 0.00000 0.00816 0.00718 2.08177 A4 2.43670 0.00195 0.00000 0.07206 0.06766 2.50437 A5 1.68372 0.00107 0.00000 0.01212 0.01004 1.69376 A6 1.99113 -0.00151 0.00000 -0.00037 -0.00578 1.98535 A7 2.10266 0.00125 0.00000 -0.00515 -0.00753 2.09513 A8 2.05914 -0.00026 0.00000 0.01653 0.01670 2.07584 A9 2.06160 -0.00097 0.00000 0.00969 0.00983 2.07143 A10 1.00969 -0.00416 0.00000 -0.03148 -0.03131 0.97838 A11 2.07930 0.00235 0.00000 0.01371 0.01377 2.09306 A12 2.06132 0.00071 0.00000 0.01392 0.01254 2.07387 A13 2.45164 0.00005 0.00000 0.00798 0.00823 2.45986 A14 1.71204 -0.00049 0.00000 -0.02233 -0.02201 1.69003 A15 1.98110 0.00000 0.00000 0.00630 0.00571 1.98681 A16 1.03711 -0.00443 0.00000 -0.06234 -0.06065 0.97646 A17 1.66388 0.00167 0.00000 0.02996 0.02955 1.69342 A18 2.46914 0.00109 0.00000 0.01383 0.00998 2.47912 A19 2.05885 0.00100 0.00000 0.01361 0.01373 2.07258 A20 2.09824 0.00135 0.00000 -0.02496 -0.02459 2.07365 A21 1.97886 -0.00131 0.00000 0.01056 0.00967 1.98853 A22 2.09510 0.00232 0.00000 -0.00120 -0.00202 2.09307 A23 2.06475 -0.00038 0.00000 0.00680 0.00677 2.07152 A24 2.06365 -0.00180 0.00000 0.00525 0.00562 2.06927 A25 1.00340 -0.00430 0.00000 0.00749 0.00621 1.00961 A26 1.72223 -0.00066 0.00000 -0.03087 -0.03082 1.69141 A27 2.41754 0.00144 0.00000 0.04407 0.04437 2.46192 A28 2.08041 -0.00067 0.00000 -0.00317 -0.00343 2.07698 A29 2.06384 0.00361 0.00000 0.02054 0.02048 2.08432 A30 1.99716 -0.00088 0.00000 -0.02009 -0.01984 1.97732 D1 0.76631 -0.00163 0.00000 -0.00157 -0.00286 0.76345 D2 -2.00401 -0.00147 0.00000 -0.06656 -0.06734 -2.07136 D3 3.08818 -0.00050 0.00000 0.08609 0.08478 -3.11023 D4 0.31786 -0.00034 0.00000 0.02111 0.02029 0.33815 D5 -0.62355 -0.00016 0.00000 0.02091 0.02195 -0.60160 D6 2.88932 0.00000 0.00000 -0.04408 -0.04254 2.84678 D7 -3.12941 -0.00189 0.00000 -0.03223 -0.03379 3.11999 D8 1.07326 -0.00229 0.00000 -0.04698 -0.04845 1.02481 D9 -1.43172 -0.00141 0.00000 -0.01360 -0.01486 -1.44658 D10 1.40821 0.00075 0.00000 0.11743 0.11924 1.52746 D11 -0.67230 0.00034 0.00000 0.10268 0.10458 -0.56773 D12 3.10590 0.00122 0.00000 0.13606 0.13817 -3.03911 D13 -1.03693 -0.00110 0.00000 -0.01963 -0.02067 -1.05760 D14 -3.11745 -0.00151 0.00000 -0.03438 -0.03533 3.13041 D15 0.66076 -0.00063 0.00000 -0.00100 -0.00174 0.65902 D16 -0.75467 0.00036 0.00000 -0.00844 -0.00741 -0.76208 D17 -3.09054 0.00179 0.00000 -0.00803 -0.00735 -3.09789 D18 0.66843 -0.00344 0.00000 -0.06826 -0.06794 0.60050 D19 2.01514 0.00035 0.00000 0.05804 0.05836 2.07350 D20 -0.32073 0.00178 0.00000 0.05845 0.05842 -0.26232 D21 -2.84494 -0.00345 0.00000 -0.00178 -0.00217 -2.84711 D22 3.13993 -0.00112 0.00000 0.00690 0.00703 -3.13622 D23 -1.05824 0.00003 0.00000 0.01838 0.01830 -1.03993 D24 1.37138 0.00220 0.00000 0.12524 0.12539 1.49677 D25 -1.43011 -0.00201 0.00000 -0.01003 -0.01011 -1.44022 D26 0.65491 -0.00087 0.00000 0.00145 0.00116 0.65607 D27 3.08453 0.00131 0.00000 0.10831 0.10825 -3.09041 D28 1.07686 -0.00301 0.00000 -0.02948 -0.02969 1.04717 D29 -3.12131 -0.00186 0.00000 -0.01800 -0.01842 -3.13973 D30 -0.69169 0.00031 0.00000 0.08887 0.08867 -0.60302 D31 0.77445 -0.00138 0.00000 -0.04620 -0.04648 0.72797 D32 -1.99668 -0.00139 0.00000 -0.07971 -0.08014 -2.07681 D33 -0.60369 0.00001 0.00000 -0.03566 -0.03533 -0.63902 D34 2.90836 0.00000 0.00000 -0.06916 -0.06898 2.83938 D35 3.13104 -0.00146 0.00000 -0.03801 -0.03653 3.09451 D36 0.35991 -0.00147 0.00000 -0.07152 -0.07019 0.28973 D37 -0.75479 0.00007 0.00000 -0.00086 -0.00014 -0.75493 D38 0.66418 -0.00318 0.00000 -0.03553 -0.03539 0.62880 D39 -3.05444 0.00036 0.00000 -0.04698 -0.04696 -3.10140 D40 2.01656 0.00038 0.00000 0.03295 0.03372 2.05028 D41 -2.84765 -0.00288 0.00000 -0.00172 -0.00153 -2.84917 D42 -0.28308 0.00066 0.00000 -0.01317 -0.01310 -0.29618 Item Value Threshold Converged? Maximum Force 0.012510 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.269106 0.001800 NO RMS Displacement 0.065781 0.001200 NO Predicted change in Energy=-3.352592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.907732 0.277231 0.586236 2 6 0 -4.505090 0.880703 -0.603106 3 6 0 -3.542378 0.274451 -1.399027 4 6 0 -3.342237 0.505594 1.709835 5 6 0 -2.373052 -0.097817 0.906999 6 6 0 -2.008611 0.488247 -0.297252 7 1 0 -5.678024 0.772511 1.151913 8 1 0 -4.719578 1.923983 -0.756217 9 1 0 -2.150656 -1.139080 1.060321 10 1 0 -1.971782 1.559802 -0.364971 11 1 0 -1.287464 -0.003212 -0.927781 12 1 0 -4.950417 -0.794865 0.643275 13 1 0 -3.203531 0.761591 -2.296552 14 1 0 -3.512671 -0.799331 -1.449641 15 1 0 -3.373677 1.578932 1.764204 16 1 0 -3.642829 0.013552 2.618173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393137 0.000000 3 C 2.409454 1.388469 0.000000 4 C 1.940464 2.615843 3.123861 0.000000 5 C 2.582277 2.789894 2.612215 1.395697 0.000000 6 C 3.038088 2.545580 1.900542 2.409825 1.387987 7 H 1.076403 2.113663 3.363978 2.416283 3.426412 8 H 2.132926 1.076049 2.126020 3.160745 3.515701 9 H 3.135628 3.519925 3.159645 2.132296 1.075731 10 H 3.342092 2.633540 2.277756 2.700800 2.127587 11 H 3.934112 3.352587 2.320304 3.382011 2.133980 12 H 1.074461 2.135254 2.701298 2.327013 2.682954 13 H 3.383692 2.139160 1.075953 4.016953 3.419214 14 H 2.692578 2.126977 1.075385 3.422597 2.710094 15 H 2.331386 2.715101 3.425808 1.075173 2.132495 16 H 2.407961 3.445589 4.026917 1.075890 2.133742 6 7 8 9 10 6 C 0.000000 7 H 3.955436 0.000000 8 H 3.101826 2.425999 0.000000 9 H 2.124000 4.013091 4.391074 0.000000 10 H 1.074323 4.081298 2.799301 3.057355 0.000000 11 H 1.076640 4.919746 3.939914 2.447008 1.796680 12 H 3.344427 1.801331 3.066594 2.851504 3.928522 13 H 2.345155 4.244426 2.454014 3.998711 2.425974 14 H 2.290863 3.731960 3.058415 2.875834 3.019330 15 H 2.702332 2.516988 2.878026 3.062486 2.549326 16 H 3.375753 2.620678 4.024381 2.445822 3.752657 11 12 13 14 15 11 H 0.000000 12 H 4.063516 0.000000 13 H 2.475838 3.757227 0.000000 14 H 2.420267 2.539179 1.802583 0.000000 15 H 3.755296 3.062271 4.145689 4.000532 0.000000 16 H 4.256973 2.502708 4.990699 4.150281 1.803363 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 0.551890 -1.398879 -0.274427 2 6 0 -0.706981 -1.163374 0.273856 3 6 0 -1.523550 -0.175037 -0.259296 4 6 0 1.534783 0.184610 0.265836 5 6 0 0.710638 1.178494 -0.264212 6 6 0 -0.558871 1.377857 0.260296 7 1 0 1.133714 -2.195624 0.156062 8 1 0 -0.923337 -1.535760 1.259959 9 1 0 0.926459 1.558410 -1.247209 10 1 0 -0.711235 1.254918 1.316630 11 1 0 -1.201804 2.121443 -0.178874 12 1 0 0.694113 -1.282316 -1.333035 13 1 0 -2.478591 0.032652 0.190634 14 1 0 -1.493630 0.006488 -1.318827 15 1 0 1.508759 0.001675 1.325013 16 1 0 2.498099 0.016087 -0.182674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281517 4.3122349 2.5848843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0125230976 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.855193 -0.007638 0.007257 -0.518203 Ang= -62.44 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=4724719. 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) = -231.615161302 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.007789965 0.004680595 -0.006060391 2 6 -0.017239133 -0.003995963 -0.007160463 3 6 -0.000372479 -0.003201828 0.001050047 4 6 0.007161952 -0.001491422 -0.002952886 5 6 0.007567672 0.000846606 0.012367641 6 6 0.009762469 0.003108052 -0.003642413 7 1 0.000725544 -0.000838597 0.002776376 8 1 0.000941493 -0.000365943 0.001542428 9 1 -0.001497302 -0.000033368 -0.000467574 10 1 0.004523221 0.000221690 0.002922062 11 1 0.003581933 0.000330203 0.003613780 12 1 -0.002070131 0.000430657 -0.001936764 13 1 -0.003269256 0.000170338 -0.001177444 14 1 -0.003554564 0.000738080 -0.003013461 15 1 0.001380576 -0.000792739 0.001691151 16 1 0.000147971 0.000193639 0.000447910 ------------------------------------------------------------------- Cartesian Forces: Max 0.017239133 RMS 0.004575162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023537929 RMS 0.005122399 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11779 -0.00140 0.01053 0.01919 0.02159 Eigenvalues --- 0.02193 0.02222 0.02489 0.02677 0.03058 Eigenvalues --- 0.03457 0.03598 0.05054 0.06362 0.07546 Eigenvalues --- 0.08334 0.08940 0.09399 0.10427 0.11435 Eigenvalues --- 0.12104 0.12671 0.13390 0.15133 0.15283 Eigenvalues --- 0.15573 0.18787 0.26466 0.36030 0.36031 Eigenvalues --- 0.36035 0.36057 0.36061 0.36063 0.36064 Eigenvalues --- 0.36102 0.36370 0.36382 0.42227 0.43384 Eigenvalues --- 0.45547 0.478911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 D19 D7 D20 1 0.22605 -0.20881 -0.19961 -0.19895 -0.19802 A1 D16 D17 D40 D10 1 -0.19630 -0.18906 -0.18747 -0.18619 -0.18384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03373 -0.11459 -0.00528 -0.11779 2 R2 -0.65446 -0.15069 0.00144 -0.00140 3 R3 0.00175 -0.00145 0.00056 0.01053 4 R4 0.00147 0.00135 -0.00001 0.01919 5 R5 -0.03238 0.13951 -0.00002 0.02159 6 R6 0.00001 0.00057 0.00029 0.02193 7 R7 0.66438 0.01622 0.00072 0.02222 8 R8 -0.00170 0.00210 0.00047 0.02489 9 R9 -0.00140 0.00732 -0.00129 0.02677 10 R10 -0.03226 -0.12501 -0.00073 0.03058 11 R11 -0.00139 -0.00046 -0.00388 0.03457 12 R12 -0.00170 -0.00200 0.00058 0.03598 13 R13 0.03154 0.12270 -0.00057 0.05054 14 R14 0.00001 0.00060 0.00448 0.06362 15 R15 0.00148 0.00535 0.00792 0.07546 16 R16 0.00175 0.00229 0.00397 0.08334 17 A1 0.07072 -0.19630 0.00686 0.08940 18 A2 -0.00776 0.14093 -0.00443 0.09399 19 A3 -0.01247 -0.01899 0.01125 0.10427 20 A4 -0.01460 0.00943 0.00582 0.11435 21 A5 0.01024 -0.01928 0.00059 0.12104 22 A6 -0.01458 0.00210 -0.00048 0.12671 23 A7 0.00026 -0.03007 0.00552 0.13390 24 A8 0.00695 0.02428 -0.00038 0.15133 25 A9 -0.00665 0.00171 -0.00092 0.15283 26 A10 -0.07021 0.16945 0.00188 0.15573 27 A11 0.00098 -0.07734 -0.00291 0.18787 28 A12 0.01338 -0.03563 -0.03161 0.26466 29 A13 0.01555 -0.04669 -0.00009 0.36030 30 A14 -0.00844 0.09631 -0.00054 0.36031 31 A15 0.01572 -0.02571 0.00063 0.36035 32 A16 -0.06897 -0.18156 0.00025 0.36057 33 A17 -0.00946 -0.05314 0.00037 0.36061 34 A18 0.01427 0.03009 -0.00022 0.36063 35 A19 0.01402 0.00434 0.00026 0.36064 36 A20 0.00257 0.11624 -0.00037 0.36102 37 A21 0.01558 0.00728 -0.00001 0.36370 38 A22 -0.00013 -0.05064 -0.00080 0.36382 39 A23 -0.00765 0.02940 -0.01733 0.42227 40 A24 0.00828 0.00622 -0.00400 0.43384 41 A25 0.07130 0.22605 0.00224 0.45547 42 A26 0.00961 0.09233 -0.02384 0.47891 43 A27 -0.01762 -0.07474 0.000001000.00000 44 A28 -0.01356 -0.01163 0.000001000.00000 45 A29 -0.00227 -0.09952 0.000001000.00000 46 A30 -0.01602 -0.03072 0.000001000.00000 47 D1 0.06724 -0.11401 0.000001000.00000 48 D2 0.06637 -0.09948 0.000001000.00000 49 D3 0.05485 -0.16778 0.000001000.00000 50 D4 0.05397 -0.15325 0.000001000.00000 51 D5 -0.00731 0.03747 0.000001000.00000 52 D6 -0.00819 0.05200 0.000001000.00000 53 D7 0.00162 -0.19895 0.000001000.00000 54 D8 0.04017 -0.07385 0.000001000.00000 55 D9 0.08845 -0.06784 0.000001000.00000 56 D10 -0.08826 -0.18384 0.000001000.00000 57 D11 -0.04972 -0.05874 0.000001000.00000 58 D12 -0.00143 -0.05273 0.000001000.00000 59 D13 -0.03858 -0.15954 0.000001000.00000 60 D14 -0.00004 -0.03444 0.000001000.00000 61 D15 0.04825 -0.02842 0.000001000.00000 62 D16 0.05892 -0.18906 0.000001000.00000 63 D17 0.05105 -0.18747 0.000001000.00000 64 D18 -0.01309 0.09347 0.000001000.00000 65 D19 0.06216 -0.19961 0.000001000.00000 66 D20 0.05429 -0.19802 0.000001000.00000 67 D21 -0.00986 0.08293 0.000001000.00000 68 D22 -0.00086 -0.15622 0.000001000.00000 69 D23 0.04035 -0.06785 0.000001000.00000 70 D24 0.08791 -0.11565 0.000001000.00000 71 D25 -0.08861 -0.06493 0.000001000.00000 72 D26 -0.04741 0.02343 0.000001000.00000 73 D27 0.00016 -0.02437 0.000001000.00000 74 D28 -0.04120 -0.00082 0.000001000.00000 75 D29 0.00000 0.08754 0.000001000.00000 76 D30 0.04756 0.03974 0.000001000.00000 77 D31 -0.05985 -0.18082 0.000001000.00000 78 D32 -0.06311 -0.13262 0.000001000.00000 79 D33 0.01289 0.02389 0.000001000.00000 80 D34 0.00963 0.07209 0.000001000.00000 81 D35 -0.05024 -0.20881 0.000001000.00000 82 D36 -0.05349 -0.16062 0.000001000.00000 83 D37 -0.06432 -0.14250 0.000001000.00000 84 D38 0.00760 0.14659 0.000001000.00000 85 D39 -0.05640 -0.12506 0.000001000.00000 86 D40 -0.06411 -0.18619 0.000001000.00000 87 D41 0.00782 0.10290 0.000001000.00000 88 D42 -0.05618 -0.16875 0.000001000.00000 RFO step: Lambda0=2.360717975D-04 Lambda=-9.76027320D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.10186304 RMS(Int)= 0.00481954 Iteration 2 RMS(Cart)= 0.00441923 RMS(Int)= 0.00225201 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00225195 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00225195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 -0.01137 0.00000 -0.01309 -0.01330 2.61934 R2 5.74115 0.02354 0.00000 0.04479 0.04510 5.78626 R3 2.03411 0.00055 0.00000 0.00419 0.00419 2.03830 R4 2.03044 -0.00045 0.00000 -0.00030 -0.00030 2.03014 R5 2.62383 -0.00518 0.00000 -0.00851 -0.00944 2.61438 R6 2.03344 -0.00076 0.00000 -0.00431 -0.00431 2.02913 R7 5.90324 0.01463 0.00000 0.19739 0.19811 6.10136 R8 2.03326 0.00003 0.00000 0.00053 0.00053 2.03378 R9 2.03218 -0.00069 0.00000 -0.00122 -0.00122 2.03097 R10 2.63748 -0.01042 0.00000 -0.00216 -0.00309 2.63439 R11 2.03178 -0.00075 0.00000 -0.00119 -0.00119 2.03059 R12 2.03314 0.00025 0.00000 0.00165 0.00165 2.03479 R13 2.62292 -0.00332 0.00000 -0.00551 -0.00581 2.61711 R14 2.03284 -0.00034 0.00000 -0.00274 -0.00274 2.03010 R15 2.03018 0.00019 0.00000 0.00142 0.00142 2.03160 R16 2.03455 0.00013 0.00000 0.00239 0.00239 2.03694 A1 0.98346 0.01395 0.00000 0.03135 0.03495 1.01841 A2 2.04447 -0.00787 0.00000 -0.08346 -0.08433 1.96014 A3 2.08177 -0.00020 0.00000 -0.03783 -0.04297 2.03879 A4 2.50437 -0.00297 0.00000 0.05389 0.05077 2.55513 A5 1.69376 -0.00194 0.00000 0.02986 0.02681 1.72057 A6 1.98535 0.00289 0.00000 0.00194 -0.01149 1.97386 A7 2.09513 -0.00525 0.00000 -0.02557 -0.02928 2.06585 A8 2.07584 0.00153 0.00000 0.01763 0.01876 2.09460 A9 2.07143 0.00348 0.00000 0.02409 0.02509 2.09652 A10 0.97838 0.00927 0.00000 0.04443 0.04292 1.02130 A11 2.09306 -0.00563 0.00000 0.01399 0.01561 2.10867 A12 2.07387 0.00039 0.00000 -0.01936 -0.02069 2.05317 A13 2.45986 -0.00059 0.00000 -0.00201 -0.00325 2.45661 A14 1.69003 -0.00086 0.00000 -0.00401 -0.00279 1.68724 A15 1.98681 0.00107 0.00000 -0.01297 -0.01356 1.97325 A16 0.97646 0.01388 0.00000 0.03087 0.03033 1.00678 A17 1.69342 -0.00068 0.00000 0.03602 0.03555 1.72897 A18 2.47912 -0.00398 0.00000 -0.00934 -0.01103 2.46809 A19 2.07258 0.00125 0.00000 0.02221 0.02089 2.09347 A20 2.07365 -0.00854 0.00000 -0.09772 -0.09877 1.97488 A21 1.98853 0.00253 0.00000 0.02383 0.02125 2.00978 A22 2.09307 -0.00444 0.00000 0.01061 0.01117 2.10425 A23 2.07152 0.00134 0.00000 -0.00662 -0.00778 2.06374 A24 2.06927 0.00323 0.00000 0.00992 0.00942 2.07869 A25 1.00961 0.00761 0.00000 0.08365 0.08176 1.09136 A26 1.69141 -0.00047 0.00000 -0.01376 -0.01231 1.67910 A27 2.46192 0.00043 0.00000 0.06514 0.06547 2.52739 A28 2.07698 -0.00032 0.00000 -0.03128 -0.03389 2.04309 A29 2.08432 -0.00465 0.00000 -0.00121 -0.00743 2.07689 A30 1.97732 0.00047 0.00000 -0.04345 -0.04500 1.93233 D1 0.76345 0.00317 0.00000 -0.00197 -0.00200 0.76145 D2 -2.07136 0.00340 0.00000 -0.06535 -0.06516 -2.13652 D3 -3.11023 0.00331 0.00000 0.09911 0.09441 -3.01582 D4 0.33815 0.00354 0.00000 0.03574 0.03125 0.36940 D5 -0.60160 -0.00421 0.00000 -0.09612 -0.09234 -0.69394 D6 2.84678 -0.00398 0.00000 -0.15949 -0.15550 2.69128 D7 3.11999 0.00200 0.00000 -0.08910 -0.08963 3.03036 D8 1.02481 0.00378 0.00000 -0.04182 -0.04238 0.98243 D9 -1.44658 0.00292 0.00000 -0.02374 -0.02305 -1.46963 D10 1.52746 -0.00440 0.00000 0.05329 0.05437 1.58182 D11 -0.56773 -0.00262 0.00000 0.10056 0.10162 -0.46611 D12 -3.03911 -0.00348 0.00000 0.11864 0.12095 -2.91816 D13 -1.05760 -0.00038 0.00000 -0.16429 -0.16561 -1.22321 D14 3.13041 0.00140 0.00000 -0.11702 -0.11836 3.01205 D15 0.65902 0.00054 0.00000 -0.09894 -0.09903 0.55999 D16 -0.76208 -0.00030 0.00000 -0.02870 -0.02850 -0.79058 D17 -3.09789 -0.00314 0.00000 -0.02767 -0.02787 -3.12576 D18 0.60050 0.00472 0.00000 0.01258 0.01204 0.61254 D19 2.07350 -0.00087 0.00000 0.03342 0.03362 2.10711 D20 -0.26232 -0.00370 0.00000 0.03445 0.03425 -0.22807 D21 -2.84711 0.00415 0.00000 0.07470 0.07416 -2.77295 D22 -3.13622 0.00102 0.00000 0.02197 0.02072 -3.11550 D23 -1.03993 -0.00042 0.00000 0.01608 0.01566 -1.02427 D24 1.49677 -0.00364 0.00000 0.14711 0.14694 1.64372 D25 -1.44022 0.00265 0.00000 0.09782 0.09679 -1.34343 D26 0.65607 0.00121 0.00000 0.09193 0.09173 0.74780 D27 -3.09041 -0.00201 0.00000 0.22297 0.22301 -2.86740 D28 1.04717 0.00230 0.00000 0.05429 0.05358 1.10075 D29 -3.13973 0.00085 0.00000 0.04840 0.04852 -3.09120 D30 -0.60302 -0.00237 0.00000 0.17944 0.17980 -0.42322 D31 0.72797 0.00509 0.00000 -0.06624 -0.06592 0.66205 D32 -2.07681 0.00401 0.00000 -0.11406 -0.11323 -2.19005 D33 -0.63902 -0.00267 0.00000 -0.12025 -0.11985 -0.75886 D34 2.83938 -0.00376 0.00000 -0.16807 -0.16715 2.67223 D35 3.09451 0.00506 0.00000 -0.03507 -0.03539 3.05912 D36 0.28973 0.00398 0.00000 -0.08289 -0.08270 0.20703 D37 -0.75493 -0.00091 0.00000 0.01166 0.01465 -0.74028 D38 0.62880 0.00389 0.00000 0.07332 0.07257 0.70137 D39 -3.10140 -0.00426 0.00000 -0.08101 -0.08064 3.10115 D40 2.05028 -0.00018 0.00000 0.05626 0.05909 2.10937 D41 -2.84917 0.00461 0.00000 0.11792 0.11700 -2.73217 D42 -0.29618 -0.00353 0.00000 -0.03642 -0.03621 -0.33239 Item Value Threshold Converged? Maximum Force 0.023538 0.000450 NO RMS Force 0.005122 0.000300 NO Maximum Displacement 0.354865 0.001800 NO RMS Displacement 0.101885 0.001200 NO Predicted change in Energy=-5.671372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956774 0.283082 0.530443 2 6 0 -4.555984 0.911893 -0.637987 3 6 0 -3.601666 0.291391 -1.424274 4 6 0 -3.265679 0.507864 1.779590 5 6 0 -2.300854 -0.086356 0.967543 6 6 0 -2.008016 0.440736 -0.279215 7 1 0 -5.787157 0.785095 1.001478 8 1 0 -4.805097 1.942801 -0.805760 9 1 0 -1.990988 -1.089117 1.196752 10 1 0 -1.966786 1.511985 -0.359918 11 1 0 -1.231192 -0.016324 -0.870416 12 1 0 -5.077327 -0.783666 0.489901 13 1 0 -3.251253 0.751261 -2.332022 14 1 0 -3.619226 -0.781974 -1.475743 15 1 0 -3.296689 1.577146 1.881167 16 1 0 -3.455043 -0.043525 2.684871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386097 0.000000 3 C 2.378509 1.383472 0.000000 4 C 2.114402 2.769983 3.228698 0.000000 5 C 2.716882 2.942760 2.748744 1.394060 0.000000 6 C 3.061956 2.615884 1.968041 2.413483 1.384914 7 H 1.078623 2.054193 3.302179 2.653331 3.593728 8 H 2.136145 1.073768 2.134939 3.333600 3.678766 9 H 3.335084 3.734905 3.371923 2.124826 1.074283 10 H 3.353055 2.672337 2.301204 2.696827 2.104388 11 H 3.991492 3.459747 2.453689 3.381780 2.127716 12 H 1.074304 2.102106 2.645258 2.571657 2.902272 13 H 3.364774 2.144267 1.076233 4.118835 3.534401 14 H 2.635937 2.109155 1.074741 3.519357 2.862103 15 H 2.500988 2.893877 3.559792 1.074543 2.143277 16 H 2.646398 3.628537 4.125377 1.076765 2.069589 6 7 8 9 10 6 C 0.000000 7 H 4.005080 0.000000 8 H 3.218247 2.360262 0.000000 9 H 2.125845 4.238125 4.595846 0.000000 10 H 1.075076 4.120316 2.905235 3.031425 0.000000 11 H 1.077904 4.990298 4.076168 2.449767 1.771281 12 H 3.392841 1.796269 3.030920 3.180948 3.958241 13 H 2.419935 4.188577 2.482675 4.174627 2.473409 14 H 2.350042 3.645855 3.046238 3.144476 3.039387 15 H 2.760318 2.757467 3.102995 3.046677 2.606789 16 H 3.333796 2.993188 4.237056 2.334784 3.728975 11 12 13 14 15 11 H 0.000000 12 H 4.151147 0.000000 13 H 2.608855 3.695104 0.000000 14 H 2.579795 2.447410 1.794276 0.000000 15 H 3.791653 3.267986 4.293613 4.115619 0.000000 16 H 4.193604 2.827986 5.083545 4.228826 1.815927 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 -0.685512 -1.369978 -0.288622 2 6 0 -1.387286 -0.330579 0.301656 3 6 0 -1.259114 0.937728 -0.235896 4 6 0 1.312208 -0.950254 0.262419 5 6 0 1.424157 0.341521 -0.249624 6 6 0 0.608850 1.358063 0.219314 7 1 0 -0.950059 -2.329991 0.125887 8 1 0 -1.827085 -0.462531 1.272296 9 1 0 1.945077 0.476441 -1.179421 10 1 0 0.416961 1.382631 1.276841 11 1 0 0.742422 2.355378 -0.167208 12 1 0 -0.636188 -1.373488 -1.361787 13 1 0 -1.774650 1.775951 0.199858 14 1 0 -1.149870 1.018660 -1.302003 15 1 0 1.209233 -1.100445 1.321420 16 1 0 1.944344 -1.661611 -0.241365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7121600 3.8458361 2.4232603 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 230.7417519196 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923165 0.000075 -0.005774 0.384360 Ang= 45.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724480. 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) = -231.608095653 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 -0.024953394 0.014008310 -0.013497017 2 6 -0.003691532 -0.006514480 0.005238481 3 6 0.018060146 -0.010550702 -0.001522820 4 6 0.015995442 -0.013341283 -0.001619434 5 6 -0.014818665 0.000211517 0.005421475 6 6 0.015389559 0.018901473 -0.015878087 7 1 0.005562523 -0.002913112 0.014870098 8 1 0.003837790 0.001742265 0.002879189 9 1 -0.004220388 -0.002678574 -0.002648034 10 1 0.000924585 0.001251745 0.001019208 11 1 -0.002414942 -0.003696687 -0.000443426 12 1 0.009904386 -0.001437414 0.009391159 13 1 -0.001468923 0.001726793 0.000442575 14 1 -0.000514792 -0.000433373 -0.000948491 15 1 -0.007248599 -0.001498459 -0.004693985 16 1 -0.010343199 0.005221980 0.001989108 ------------------------------------------------------------------- Cartesian Forces: Max 0.024953394 RMS 0.008906843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020894071 RMS 0.005746003 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11551 -0.00133 0.01582 0.01826 0.02141 Eigenvalues --- 0.02190 0.02352 0.02591 0.02806 0.03180 Eigenvalues --- 0.03810 0.04280 0.05260 0.06297 0.07746 Eigenvalues --- 0.08153 0.08521 0.10016 0.10929 0.11169 Eigenvalues --- 0.11778 0.12442 0.13148 0.15363 0.15508 Eigenvalues --- 0.15894 0.18862 0.29304 0.36030 0.36031 Eigenvalues --- 0.36038 0.36058 0.36061 0.36063 0.36066 Eigenvalues --- 0.36102 0.36370 0.36383 0.43516 0.45354 Eigenvalues --- 0.45841 0.481761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D19 D7 D20 D35 1 0.23881 -0.20182 -0.20159 -0.19990 -0.19821 D16 D17 A1 A16 D10 1 -0.19678 -0.19486 -0.19191 -0.18322 -0.17805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03834 -0.11138 0.00219 -0.11551 2 R2 -0.64909 -0.16356 -0.00291 -0.00133 3 R3 0.00174 -0.00110 -0.00753 0.01582 4 R4 0.00152 0.00143 0.00232 0.01826 5 R5 -0.03271 0.14195 -0.00074 0.02141 6 R6 0.00005 0.00041 0.00004 0.02190 7 R7 0.66658 0.02320 -0.00308 0.02352 8 R8 -0.00167 0.00215 -0.00411 0.02591 9 R9 -0.00135 0.00744 -0.00539 0.02806 10 R10 -0.03214 -0.12494 -0.00169 0.03180 11 R11 -0.00135 -0.00066 0.00142 0.03810 12 R12 -0.00168 -0.00178 0.01298 0.04280 13 R13 0.02970 0.12817 0.00907 0.05260 14 R14 0.00004 0.00055 -0.00389 0.06297 15 R15 0.00151 0.00564 -0.00178 0.07746 16 R16 0.00175 0.00249 -0.00229 0.08153 17 A1 0.07600 -0.19191 0.00101 0.08521 18 A2 -0.01881 0.14711 -0.00021 0.10016 19 A3 -0.01605 -0.00961 -0.00381 0.10929 20 A4 -0.01247 0.01125 0.00972 0.11169 21 A5 0.01510 -0.02561 0.00121 0.11778 22 A6 -0.01400 0.01322 0.00380 0.12442 23 A7 -0.00069 -0.02982 0.00056 0.13148 24 A8 0.00545 0.02655 0.00203 0.15363 25 A9 -0.00393 0.00136 -0.00331 0.15508 26 A10 -0.07744 0.17230 -0.00030 0.15894 27 A11 0.00339 -0.07181 0.00511 0.18862 28 A12 0.01541 -0.04770 0.02533 0.29304 29 A13 0.01800 -0.05264 -0.00026 0.36030 30 A14 -0.00776 0.10626 -0.00043 0.36031 31 A15 0.01579 -0.03048 0.00168 0.36038 32 A16 -0.07108 -0.18322 0.00049 0.36058 33 A17 -0.00865 -0.04628 0.00043 0.36061 34 A18 0.00877 0.02035 -0.00041 0.36063 35 A19 0.01923 0.01477 0.00142 0.36066 36 A20 0.00495 0.11718 -0.00049 0.36102 37 A21 0.01534 0.01537 0.00048 0.36370 38 A22 0.00166 -0.04220 0.00025 0.36383 39 A23 -0.00761 0.02484 -0.00413 0.43516 40 A24 0.00672 0.00610 0.02327 0.45354 41 A25 0.07521 0.23881 0.03250 0.45841 42 A26 0.00942 0.09363 0.00805 0.48176 43 A27 -0.01820 -0.06722 0.000001000.00000 44 A28 -0.01802 -0.02839 0.000001000.00000 45 A29 -0.00879 -0.11358 0.000001000.00000 46 A30 -0.01588 -0.04415 0.000001000.00000 47 D1 0.07262 -0.12076 0.000001000.00000 48 D2 0.06940 -0.11211 0.000001000.00000 49 D3 0.05595 -0.15067 0.000001000.00000 50 D4 0.05274 -0.14203 0.000001000.00000 51 D5 -0.00217 0.01763 0.000001000.00000 52 D6 -0.00539 0.02628 0.000001000.00000 53 D7 0.00229 -0.20159 0.000001000.00000 54 D8 0.03877 -0.08483 0.000001000.00000 55 D9 0.09170 -0.06550 0.000001000.00000 56 D10 -0.09155 -0.17805 0.000001000.00000 57 D11 -0.05507 -0.06129 0.000001000.00000 58 D12 -0.00214 -0.04196 0.000001000.00000 59 D13 -0.03630 -0.17113 0.000001000.00000 60 D14 0.00018 -0.05437 0.000001000.00000 61 D15 0.05311 -0.03503 0.000001000.00000 62 D16 0.05385 -0.19678 0.000001000.00000 63 D17 0.05177 -0.19486 0.000001000.00000 64 D18 -0.01659 0.08813 0.000001000.00000 65 D19 0.05842 -0.20182 0.000001000.00000 66 D20 0.05634 -0.19990 0.000001000.00000 67 D21 -0.01202 0.08309 0.000001000.00000 68 D22 -0.00342 -0.15126 0.000001000.00000 69 D23 0.03781 -0.07133 0.000001000.00000 70 D24 0.08528 -0.10650 0.000001000.00000 71 D25 -0.09173 -0.05442 0.000001000.00000 72 D26 -0.05051 0.02550 0.000001000.00000 73 D27 -0.00304 -0.00967 0.000001000.00000 74 D28 -0.04203 0.00694 0.000001000.00000 75 D29 -0.00080 0.08687 0.000001000.00000 76 D30 0.04667 0.05170 0.000001000.00000 77 D31 -0.05580 -0.17746 0.000001000.00000 78 D32 -0.05983 -0.13517 0.000001000.00000 79 D33 0.01817 0.02064 0.000001000.00000 80 D34 0.01414 0.06293 0.000001000.00000 81 D35 -0.04380 -0.19821 0.000001000.00000 82 D36 -0.04783 -0.15591 0.000001000.00000 83 D37 -0.06087 -0.12593 0.000001000.00000 84 D38 0.00555 0.14878 0.000001000.00000 85 D39 -0.05947 -0.12339 0.000001000.00000 86 D40 -0.05915 -0.16561 0.000001000.00000 87 D41 0.00727 0.10910 0.000001000.00000 88 D42 -0.05775 -0.16308 0.000001000.00000 RFO step: Lambda0=4.137994430D-05 Lambda=-1.52787637D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.08109716 RMS(Int)= 0.03286042 Iteration 2 RMS(Cart)= 0.02810509 RMS(Int)= 0.00300837 Iteration 3 RMS(Cart)= 0.00088437 RMS(Int)= 0.00287765 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00287765 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00287765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61934 0.00509 0.00000 -0.00575 -0.00618 2.61316 R2 5.78626 -0.00184 0.00000 0.11029 0.10917 5.89543 R3 2.03830 0.00086 0.00000 -0.00559 -0.00559 2.03271 R4 2.03014 -0.00004 0.00000 -0.00023 -0.00023 2.02991 R5 2.61438 0.02089 0.00000 -0.00084 -0.00140 2.61299 R6 2.02913 0.00033 0.00000 0.00387 0.00387 2.03299 R7 6.10136 -0.01458 0.00000 -0.07672 -0.07469 6.02667 R8 2.03378 -0.00011 0.00000 -0.00055 -0.00055 2.03323 R9 2.03097 0.00049 0.00000 -0.00103 -0.00103 2.02994 R10 2.63439 -0.00077 0.00000 -0.01489 -0.01563 2.61877 R11 2.03059 -0.00173 0.00000 0.00160 0.00160 2.03219 R12 2.03479 0.00082 0.00000 -0.00274 -0.00274 2.03205 R13 2.61711 0.02045 0.00000 -0.00402 -0.00447 2.61263 R14 2.03010 0.00072 0.00000 0.00259 0.00259 2.03269 R15 2.03160 0.00121 0.00000 -0.00321 -0.00321 2.02839 R16 2.03694 0.00007 0.00000 -0.00338 -0.00338 2.03357 A1 1.01841 -0.01386 0.00000 0.01266 0.01609 1.03451 A2 1.96014 0.01380 0.00000 0.06401 0.06787 2.02801 A3 2.03879 -0.00044 0.00000 0.05448 0.05116 2.08996 A4 2.55513 -0.00148 0.00000 -0.06105 -0.06740 2.48773 A5 1.72057 0.00031 0.00000 -0.03035 -0.03694 1.68363 A6 1.97386 -0.00042 0.00000 0.03234 0.01579 1.98965 A7 2.06585 0.00669 0.00000 0.05120 0.04820 2.11405 A8 2.09460 -0.00415 0.00000 -0.03617 -0.03678 2.05782 A9 2.09652 -0.00310 0.00000 -0.03770 -0.03866 2.05786 A10 1.02130 -0.00815 0.00000 -0.00142 -0.00092 1.02038 A11 2.10867 0.00348 0.00000 -0.05466 -0.05475 2.05392 A12 2.05317 0.00053 0.00000 0.03900 0.03854 2.09171 A13 2.45661 0.00199 0.00000 -0.00760 -0.00883 2.44778 A14 1.68724 0.00207 0.00000 0.01197 0.01189 1.69913 A15 1.97325 -0.00183 0.00000 0.01599 0.01638 1.98963 A16 1.00678 -0.01196 0.00000 0.00935 0.00997 1.01676 A17 1.72897 0.00233 0.00000 -0.04958 -0.05071 1.67827 A18 2.46809 -0.00081 0.00000 0.00560 -0.00262 2.46547 A19 2.09347 -0.00094 0.00000 -0.03489 -0.03575 2.05773 A20 1.97488 0.01083 0.00000 0.11612 0.11596 2.09084 A21 2.00978 -0.00264 0.00000 -0.01959 -0.02378 1.98600 A22 2.10425 0.00529 0.00000 -0.03680 -0.03837 2.06588 A23 2.06374 -0.00356 0.00000 0.01942 0.01747 2.08120 A24 2.07869 -0.00189 0.00000 -0.00364 -0.00345 2.07524 A25 1.09136 -0.01216 0.00000 -0.05562 -0.05768 1.03369 A26 1.67910 0.00376 0.00000 0.03008 0.02903 1.70812 A27 2.52739 0.00010 0.00000 -0.10691 -0.10367 2.42372 A28 2.04309 0.00253 0.00000 0.02310 0.02128 2.06436 A29 2.07689 0.00509 0.00000 0.02527 0.02009 2.09698 A30 1.93233 -0.00169 0.00000 0.04626 0.04367 1.97600 D1 0.76145 -0.00108 0.00000 -0.03001 -0.03176 0.72969 D2 -2.13652 0.00187 0.00000 0.07858 0.07724 -2.05928 D3 -3.01582 -0.00748 0.00000 -0.13495 -0.13880 3.12857 D4 0.36940 -0.00453 0.00000 -0.02636 -0.02980 0.33960 D5 -0.69394 0.00626 0.00000 0.03941 0.04277 -0.65117 D6 2.69128 0.00920 0.00000 0.14800 0.15177 2.84305 D7 3.03036 0.00720 0.00000 0.09964 0.09680 3.12716 D8 0.98243 0.00453 0.00000 0.08116 0.07970 1.06212 D9 -1.46963 -0.00019 0.00000 0.09356 0.09267 -1.37696 D10 1.58182 0.00077 0.00000 -0.09636 -0.09415 1.48767 D11 -0.46611 -0.00190 0.00000 -0.11485 -0.11126 -0.57736 D12 -2.91816 -0.00661 0.00000 -0.10244 -0.09829 -3.01645 D13 -1.22321 0.00837 0.00000 0.18095 0.17726 -1.04595 D14 3.01205 0.00570 0.00000 0.16247 0.16015 -3.11098 D15 0.55999 0.00098 0.00000 0.17487 0.17312 0.73311 D16 -0.79058 0.00328 0.00000 0.02047 0.02060 -0.76997 D17 -3.12576 0.00381 0.00000 0.01480 0.01421 -3.11155 D18 0.61254 0.00049 0.00000 0.00785 0.00832 0.62086 D19 2.10711 0.00019 0.00000 -0.08800 -0.08813 2.01898 D20 -0.22807 0.00072 0.00000 -0.09367 -0.09452 -0.32259 D21 -2.77295 -0.00260 0.00000 -0.10063 -0.10041 -2.87337 D22 -3.11550 0.00358 0.00000 -0.12770 -0.12871 3.03898 D23 -1.02427 0.00311 0.00000 -0.13951 -0.14087 -1.16514 D24 1.64372 -0.00053 0.00000 -0.33860 -0.33887 1.30485 D25 -1.34343 -0.00068 0.00000 -0.21523 -0.21519 -1.55862 D26 0.74780 -0.00115 0.00000 -0.22705 -0.22735 0.52045 D27 -2.86740 -0.00479 0.00000 -0.42614 -0.42535 2.99044 D28 1.10075 0.00264 0.00000 -0.16679 -0.16725 0.93350 D29 -3.09120 0.00217 0.00000 -0.17860 -0.17941 3.01258 D30 -0.42322 -0.00147 0.00000 -0.37770 -0.37740 -0.80062 D31 0.66205 0.00300 0.00000 0.08121 0.08217 0.74422 D32 -2.19005 0.00396 0.00000 0.16294 0.16408 -2.02596 D33 -0.75886 0.00726 0.00000 0.11712 0.11819 -0.64067 D34 2.67223 0.00821 0.00000 0.19886 0.20011 2.87233 D35 3.05912 -0.00237 0.00000 0.03282 0.03505 3.09417 D36 0.20703 -0.00142 0.00000 0.11455 0.11696 0.32399 D37 -0.74028 0.00172 0.00000 -0.07044 -0.06800 -0.80828 D38 0.70137 -0.00209 0.00000 -0.07833 -0.07876 0.62261 D39 3.10115 0.00532 0.00000 0.07011 0.07156 -3.11047 D40 2.10937 0.00050 0.00000 -0.14916 -0.14618 1.96319 D41 -2.73217 -0.00331 0.00000 -0.15705 -0.15693 -2.88910 D42 -0.33239 0.00410 0.00000 -0.00861 -0.00661 -0.33900 Item Value Threshold Converged? Maximum Force 0.020894 0.000450 NO RMS Force 0.005746 0.000300 NO Maximum Displacement 0.345773 0.001800 NO RMS Displacement 0.092935 0.001200 NO Predicted change in Energy=-1.213417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960607 0.252663 0.544625 2 6 0 -4.581052 0.850663 -0.643038 3 6 0 -3.584627 0.305234 -1.431449 4 6 0 -3.269335 0.534677 1.733798 5 6 0 -2.328772 -0.117852 0.952796 6 6 0 -1.949189 0.464612 -0.242230 7 1 0 -5.734820 0.750840 1.100921 8 1 0 -4.821543 1.889891 -0.782842 9 1 0 -2.173963 -1.173574 1.088869 10 1 0 -1.884323 1.535039 -0.288226 11 1 0 -1.242471 -0.031197 -0.884688 12 1 0 -4.991930 -0.818708 0.615704 13 1 0 -3.313929 0.831499 -2.330013 14 1 0 -3.483233 -0.761788 -1.502723 15 1 0 -3.236290 1.608986 1.768853 16 1 0 -3.613646 0.081308 2.646051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382827 0.000000 3 C 2.408518 1.382732 0.000000 4 C 2.086640 2.733094 3.189176 0.000000 5 C 2.688948 2.925316 2.727783 1.385792 0.000000 6 C 3.119728 2.690053 2.028373 2.377474 1.382547 7 H 1.075664 2.093452 3.351835 2.554579 3.518200 8 H 2.112351 1.075814 2.112295 3.252604 3.641068 9 H 3.177379 3.590420 3.244819 2.129295 1.075654 10 H 3.435353 2.804747 2.389647 2.647180 2.114170 11 H 3.993501 3.461531 2.428544 3.359295 2.136330 12 H 1.074183 2.130740 2.726644 2.459496 2.774390 13 H 3.363056 2.109941 1.075941 4.074881 3.556492 14 H 2.720915 2.131727 1.074196 3.493085 2.788728 15 H 2.512293 2.863679 3.473189 1.075389 2.114595 16 H 2.501931 3.513672 4.083748 1.075314 2.134873 6 7 8 9 10 6 C 0.000000 7 H 4.027032 0.000000 8 H 3.251784 2.383291 0.000000 9 H 2.122735 4.047619 4.460695 0.000000 10 H 1.073376 4.167855 2.999637 3.052354 0.000000 11 H 1.076118 4.973472 4.063337 2.463256 1.794669 12 H 3.411926 1.802999 3.053109 2.879367 4.001804 13 H 2.521102 4.199825 2.405583 4.124148 2.589910 14 H 2.333707 3.759874 3.056256 2.932593 3.050726 15 H 2.647769 2.724921 3.017132 3.055088 2.462693 16 H 3.355519 2.708335 4.060455 2.464191 3.703224 11 12 13 14 15 11 H 0.000000 12 H 4.114583 0.000000 13 H 2.669110 3.770427 0.000000 14 H 2.436544 2.601373 1.803230 0.000000 15 H 3.702269 3.210253 4.172675 4.047809 0.000000 16 H 4.254556 2.613811 5.041213 4.235581 1.801575 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 -0.788687 -1.327798 -0.283059 2 6 0 -1.419266 -0.225414 0.264051 3 6 0 -1.175536 1.048482 -0.215255 4 6 0 1.194187 -1.024725 0.291768 5 6 0 1.418253 0.208294 -0.299736 6 6 0 0.784808 1.316461 0.231439 7 1 0 -1.027218 -2.279126 0.158676 8 1 0 -1.832456 -0.320897 1.252754 9 1 0 1.770174 0.247696 -1.315428 10 1 0 0.649225 1.363527 1.295177 11 1 0 0.915673 2.283236 -0.222709 12 1 0 -0.611829 -1.369746 -1.341752 13 1 0 -1.674701 1.869001 0.269752 14 1 0 -1.002702 1.200931 -1.264438 15 1 0 1.091153 -1.058277 1.361684 16 1 0 1.640123 -1.908141 -0.128966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6566944 3.9015395 2.4420677 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 231.0802821916 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999072 0.004827 -0.002872 0.042712 Ang= 4.94 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=4724550. 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) = -231.616448118 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.008277273 0.005152050 0.000687349 2 6 0.002740313 0.001697228 0.005787643 3 6 0.006266418 -0.006746835 -0.001494486 4 6 -0.000428019 -0.004403621 0.003295633 5 6 -0.008052501 -0.000614377 0.000031794 6 6 0.007568702 0.006712243 -0.013879040 7 1 0.001513104 -0.001473972 0.005784688 8 1 -0.000456601 -0.000011936 -0.000174552 9 1 -0.000167552 0.000335066 0.000679925 10 1 0.000635116 0.001131304 0.000343590 11 1 0.001074025 -0.000633548 0.001811317 12 1 0.003404253 0.000648024 0.001447139 13 1 0.004577374 -0.000534392 0.000644506 14 1 -0.004330950 -0.000052342 -0.001894472 15 1 -0.005718932 -0.000577676 -0.003029866 16 1 -0.000347477 -0.000627217 -0.000041168 ------------------------------------------------------------------- Cartesian Forces: Max 0.013879040 RMS 0.003987759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013275874 RMS 0.003286684 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11661 0.00655 0.01457 0.02056 0.02188 Eigenvalues --- 0.02306 0.02350 0.02704 0.02830 0.03160 Eigenvalues --- 0.03787 0.04397 0.05526 0.06484 0.07223 Eigenvalues --- 0.08261 0.08980 0.09047 0.10885 0.11260 Eigenvalues --- 0.11800 0.12524 0.13210 0.14927 0.15145 Eigenvalues --- 0.15614 0.18865 0.30001 0.36031 0.36032 Eigenvalues --- 0.36040 0.36057 0.36061 0.36063 0.36069 Eigenvalues --- 0.36109 0.36370 0.36383 0.43508 0.45559 Eigenvalues --- 0.47056 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 A1 D7 D31 1 0.22725 -0.21735 -0.20170 -0.19706 -0.19191 D20 D19 D10 A16 D40 1 -0.18738 -0.18691 -0.18252 -0.18184 -0.18179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03277 -0.11352 -0.00130 -0.11661 2 R2 -0.65377 -0.14065 0.00341 0.00655 3 R3 0.00175 -0.00073 -0.00049 0.01457 4 R4 0.00147 0.00112 0.00087 0.02056 5 R5 -0.03004 0.14500 0.00055 0.02188 6 R6 0.00001 0.00044 0.00001 0.02306 7 R7 0.66138 0.01173 -0.00013 0.02350 8 R8 -0.00170 0.00228 -0.00093 0.02704 9 R9 -0.00139 0.00725 -0.00325 0.02830 10 R10 -0.03513 -0.12060 -0.00035 0.03160 11 R11 -0.00140 -0.00088 0.00014 0.03787 12 R12 -0.00170 -0.00172 0.00418 0.04397 13 R13 0.03211 0.12677 -0.00574 0.05526 14 R14 0.00001 0.00040 -0.00098 0.06484 15 R15 0.00147 0.00594 0.00029 0.07223 16 R16 0.00175 0.00240 0.00042 0.08261 17 A1 0.07389 -0.20170 0.00361 0.08980 18 A2 -0.00582 0.14146 0.00258 0.09047 19 A3 -0.01585 -0.02273 -0.00279 0.10885 20 A4 -0.01519 0.00454 -0.00440 0.11260 21 A5 0.00837 -0.01043 0.00024 0.11800 22 A6 -0.01502 0.00225 0.00163 0.12524 23 A7 -0.00208 -0.02951 -0.00004 0.13210 24 A8 0.01012 0.02089 -0.00150 0.14927 25 A9 -0.00746 0.00512 -0.00251 0.15145 26 A10 -0.07315 0.17356 0.00024 0.15614 27 A11 0.00141 -0.07581 -0.00228 0.18865 28 A12 0.01613 -0.04561 0.01166 0.30001 29 A13 0.01462 -0.04169 0.00005 0.36031 30 A14 -0.00689 0.09553 -0.00048 0.36032 31 A15 0.01571 -0.03054 0.00084 0.36040 32 A16 -0.07564 -0.18184 -0.00012 0.36057 33 A17 -0.01040 -0.05899 0.00017 0.36061 34 A18 0.01973 0.03583 -0.00005 0.36063 35 A19 0.01443 0.00972 0.00118 0.36069 36 A20 0.00395 0.10823 -0.00123 0.36109 37 A21 0.01556 0.00893 -0.00027 0.36370 38 A22 0.00183 -0.04383 -0.00031 0.36383 39 A23 -0.00924 0.02585 -0.00075 0.43508 40 A24 0.00786 0.00261 0.00330 0.45559 41 A25 0.07760 0.22725 0.01959 0.47056 42 A26 0.01063 0.10198 0.01656 0.48675 43 A27 -0.02186 -0.07596 0.000001000.00000 44 A28 -0.01445 -0.02075 0.000001000.00000 45 A29 -0.00282 -0.09154 0.000001000.00000 46 A30 -0.01598 -0.03547 0.000001000.00000 47 D1 0.06475 -0.09867 0.000001000.00000 48 D2 0.06430 -0.08892 0.000001000.00000 49 D3 0.05494 -0.15805 0.000001000.00000 50 D4 0.05450 -0.14830 0.000001000.00000 51 D5 -0.00938 0.03964 0.000001000.00000 52 D6 -0.00983 0.04939 0.000001000.00000 53 D7 0.00466 -0.19706 0.000001000.00000 54 D8 0.04076 -0.07403 0.000001000.00000 55 D9 0.08931 -0.07500 0.000001000.00000 56 D10 -0.08664 -0.18252 0.000001000.00000 57 D11 -0.05055 -0.05949 0.000001000.00000 58 D12 -0.00199 -0.06046 0.000001000.00000 59 D13 -0.03588 -0.17235 0.000001000.00000 60 D14 0.00022 -0.04932 0.000001000.00000 61 D15 0.04878 -0.05029 0.000001000.00000 62 D16 0.05734 -0.18023 0.000001000.00000 63 D17 0.05046 -0.18070 0.000001000.00000 64 D18 -0.01463 0.10385 0.000001000.00000 65 D19 0.06121 -0.18691 0.000001000.00000 66 D20 0.05432 -0.18738 0.000001000.00000 67 D21 -0.01076 0.09717 0.000001000.00000 68 D22 -0.00012 -0.14129 0.000001000.00000 69 D23 0.04061 -0.05122 0.000001000.00000 70 D24 0.08951 -0.09388 0.000001000.00000 71 D25 -0.08817 -0.04754 0.000001000.00000 72 D26 -0.04744 0.04253 0.000001000.00000 73 D27 0.00146 -0.00013 0.000001000.00000 74 D28 -0.03936 0.01098 0.000001000.00000 75 D29 0.00137 0.10105 0.000001000.00000 76 D30 0.05027 0.05839 0.000001000.00000 77 D31 -0.06204 -0.19191 0.000001000.00000 78 D32 -0.06505 -0.14737 0.000001000.00000 79 D33 0.01202 0.01369 0.000001000.00000 80 D34 0.00901 0.05824 0.000001000.00000 81 D35 -0.05438 -0.21735 0.000001000.00000 82 D36 -0.05739 -0.17280 0.000001000.00000 83 D37 -0.06434 -0.14247 0.000001000.00000 84 D38 0.00816 0.14893 0.000001000.00000 85 D39 -0.05821 -0.13353 0.000001000.00000 86 D40 -0.06504 -0.18179 0.000001000.00000 87 D41 0.00747 0.10961 0.000001000.00000 88 D42 -0.05890 -0.17286 0.000001000.00000 RFO step: Lambda0=1.447453759D-05 Lambda=-4.75171988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03846626 RMS(Int)= 0.00086341 Iteration 2 RMS(Cart)= 0.00087948 RMS(Int)= 0.00024797 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00024797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 0.00342 0.00000 0.00972 0.00961 2.62278 R2 5.89543 -0.00118 0.00000 0.06137 0.06137 5.95680 R3 2.03271 0.00122 0.00000 0.00071 0.00071 2.03342 R4 2.02991 -0.00065 0.00000 -0.00016 -0.00016 2.02975 R5 2.61299 0.01083 0.00000 0.01033 0.01043 2.62341 R6 2.03299 0.00011 0.00000 0.00040 0.00040 2.03339 R7 6.02667 -0.00785 0.00000 -0.06636 -0.06637 5.96030 R8 2.03323 0.00035 0.00000 0.00018 0.00018 2.03341 R9 2.02994 -0.00023 0.00000 0.00028 0.00028 2.03022 R10 2.61877 0.00361 0.00000 0.00663 0.00674 2.62551 R11 2.03219 -0.00085 0.00000 -0.00093 -0.00093 2.03126 R12 2.03205 0.00034 0.00000 0.00055 0.00055 2.03260 R13 2.61263 0.01328 0.00000 0.01261 0.01250 2.62514 R14 2.03269 -0.00027 0.00000 0.00025 0.00025 2.03294 R15 2.02839 0.00115 0.00000 0.00096 0.00096 2.02935 R16 2.03357 -0.00008 0.00000 -0.00020 -0.00020 2.03337 A1 1.03451 -0.00633 0.00000 -0.02152 -0.02125 1.01326 A2 2.02801 0.00561 0.00000 0.04286 0.04305 2.07106 A3 2.08996 -0.00127 0.00000 -0.00929 -0.00960 2.08036 A4 2.48773 -0.00053 0.00000 -0.02972 -0.02955 2.45818 A5 1.68363 0.00072 0.00000 0.00246 0.00201 1.68564 A6 1.98965 -0.00076 0.00000 0.00070 -0.00055 1.98910 A7 2.11405 0.00270 0.00000 -0.00671 -0.00676 2.10729 A8 2.05782 -0.00219 0.00000 0.00230 0.00229 2.06010 A9 2.05786 -0.00061 0.00000 0.00297 0.00301 2.06087 A10 1.02038 -0.00730 0.00000 -0.01257 -0.01264 1.00775 A11 2.05392 0.00363 0.00000 0.01830 0.01830 2.07222 A12 2.09171 0.00017 0.00000 -0.01505 -0.01491 2.07680 A13 2.44778 0.00054 0.00000 -0.00539 -0.00517 2.44261 A14 1.69913 0.00271 0.00000 0.00959 0.00947 1.70860 A15 1.98963 -0.00177 0.00000 -0.00329 -0.00331 1.98632 A16 1.01676 -0.00550 0.00000 -0.00537 -0.00485 1.01191 A17 1.67827 -0.00009 0.00000 -0.00685 -0.00699 1.67128 A18 2.46547 0.00023 0.00000 0.00247 0.00247 2.46794 A19 2.05773 -0.00125 0.00000 0.01084 0.01073 2.06845 A20 2.09084 0.00474 0.00000 0.00157 0.00131 2.09215 A21 1.98600 -0.00057 0.00000 -0.00152 -0.00149 1.98451 A22 2.06588 0.00389 0.00000 0.03018 0.03021 2.09609 A23 2.08120 -0.00315 0.00000 -0.01404 -0.01402 2.06719 A24 2.07524 -0.00053 0.00000 -0.01167 -0.01178 2.06347 A25 1.03369 -0.00871 0.00000 -0.02654 -0.02649 1.00720 A26 1.70812 0.00121 0.00000 0.00567 0.00587 1.71399 A27 2.42372 0.00353 0.00000 0.00657 0.00561 2.42932 A28 2.06436 -0.00007 0.00000 0.00955 0.00942 2.07378 A29 2.09698 0.00410 0.00000 -0.01827 -0.01796 2.07902 A30 1.97600 -0.00207 0.00000 0.01158 0.01138 1.98738 D1 0.72969 0.00065 0.00000 0.02437 0.02459 0.75428 D2 -2.05928 0.00111 0.00000 0.02826 0.02856 -2.03071 D3 3.12857 -0.00240 0.00000 -0.02671 -0.02728 3.10129 D4 0.33960 -0.00194 0.00000 -0.02282 -0.02331 0.31630 D5 -0.65117 0.00318 0.00000 0.02937 0.02960 -0.62157 D6 2.84305 0.00363 0.00000 0.03326 0.03357 2.87662 D7 3.12716 0.00249 0.00000 0.00026 0.00023 3.12739 D8 1.06212 0.00187 0.00000 -0.01191 -0.01191 1.05021 D9 -1.37696 -0.00149 0.00000 -0.05845 -0.05855 -1.43551 D10 1.48767 0.00059 0.00000 -0.06123 -0.06093 1.42674 D11 -0.57736 -0.00003 0.00000 -0.07340 -0.07307 -0.65043 D12 -3.01645 -0.00339 0.00000 -0.11994 -0.11971 -3.13616 D13 -1.04595 0.00196 0.00000 -0.00747 -0.00765 -1.05361 D14 -3.11098 0.00134 0.00000 -0.01964 -0.01980 -3.13078 D15 0.73311 -0.00202 0.00000 -0.06618 -0.06644 0.66668 D16 -0.76997 0.00209 0.00000 -0.00413 -0.00394 -0.77391 D17 -3.11155 0.00369 0.00000 0.01026 0.01042 -3.10113 D18 0.62086 0.00059 0.00000 0.01117 0.01123 0.63210 D19 2.01898 0.00132 0.00000 -0.00815 -0.00805 2.01093 D20 -0.32259 0.00293 0.00000 0.00624 0.00631 -0.31628 D21 -2.87337 -0.00018 0.00000 0.00715 0.00712 -2.86625 D22 3.03898 0.00352 0.00000 0.06690 0.06704 3.10602 D23 -1.16514 0.00330 0.00000 0.08550 0.08564 -1.07950 D24 1.30485 0.00216 0.00000 0.07157 0.07157 1.37642 D25 -1.55862 0.00087 0.00000 0.08508 0.08511 -1.47351 D26 0.52045 0.00065 0.00000 0.10368 0.10371 0.62416 D27 2.99044 -0.00049 0.00000 0.08975 0.08964 3.08008 D28 0.93350 0.00348 0.00000 0.08827 0.08835 1.02186 D29 3.01258 0.00326 0.00000 0.10687 0.10695 3.11953 D30 -0.80062 0.00213 0.00000 0.09294 0.09288 -0.70774 D31 0.74422 0.00111 0.00000 0.01676 0.01664 0.76085 D32 -2.02596 0.00057 0.00000 0.00609 0.00591 -2.02006 D33 -0.64067 0.00392 0.00000 0.03739 0.03731 -0.60337 D34 2.87233 0.00339 0.00000 0.02673 0.02657 2.89891 D35 3.09417 -0.00113 0.00000 0.01818 0.01825 3.11243 D36 0.32399 -0.00166 0.00000 0.00752 0.00752 0.33151 D37 -0.80828 0.00277 0.00000 0.02736 0.02727 -0.78101 D38 0.62261 -0.00105 0.00000 0.01174 0.01153 0.63414 D39 -3.11047 0.00185 0.00000 0.02098 0.02059 -3.08988 D40 1.96319 0.00273 0.00000 0.03743 0.03747 2.00066 D41 -2.88910 -0.00109 0.00000 0.02182 0.02172 -2.86738 D42 -0.33900 0.00181 0.00000 0.03105 0.03079 -0.30822 Item Value Threshold Converged? Maximum Force 0.013276 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.182477 0.001800 NO RMS Displacement 0.038409 0.001200 NO Predicted change in Energy=-2.678841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.965053 0.262402 0.558574 2 6 0 -4.567827 0.861529 -0.628678 3 6 0 -3.583226 0.285142 -1.419614 4 6 0 -3.304183 0.517348 1.713480 5 6 0 -2.334632 -0.097580 0.931077 6 6 0 -1.930000 0.485734 -0.262989 7 1 0 -5.704073 0.757134 1.164334 8 1 0 -4.774142 1.909372 -0.760153 9 1 0 -2.155115 -1.149121 1.070181 10 1 0 -1.865125 1.556123 -0.320349 11 1 0 -1.213425 -0.027586 -0.880098 12 1 0 -4.997586 -0.809487 0.619274 13 1 0 -3.273392 0.796381 -2.314313 14 1 0 -3.534899 -0.785593 -1.493134 15 1 0 -3.332853 1.591400 1.744978 16 1 0 -3.634197 0.049095 2.623839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387915 0.000000 3 C 2.413128 1.388251 0.000000 4 C 2.038945 2.683461 3.154055 0.000000 5 C 2.680943 2.887886 2.689090 1.389359 0.000000 6 C 3.152203 2.689439 2.027602 2.407448 1.389164 7 H 1.076038 2.125287 3.376027 2.473567 3.483974 8 H 2.118489 1.076023 2.119268 3.196463 3.583200 9 H 3.185890 3.570717 3.208689 2.123984 1.075785 10 H 3.472142 2.807512 2.403258 2.699333 2.126320 11 H 4.028471 3.479332 2.450475 3.375628 2.131281 12 H 1.074099 2.129406 2.712137 2.413585 2.774050 13 H 3.376438 2.126305 1.076035 4.037565 3.494709 14 H 2.711667 2.127730 1.074344 3.468899 2.791201 15 H 2.416167 2.773466 3.432730 1.074896 2.124037 16 H 2.466171 3.480026 4.050657 1.075603 2.139118 6 7 8 9 10 6 C 0.000000 7 H 4.044074 0.000000 8 H 3.219171 2.428183 0.000000 9 H 2.121502 4.029613 4.423099 0.000000 10 H 1.073887 4.192873 2.963207 3.055489 0.000000 11 H 1.076011 4.996139 4.055231 2.438895 1.801712 12 H 3.444716 1.802919 3.056949 2.897984 4.036250 13 H 2.471666 4.243907 2.430312 4.060828 2.556622 14 H 2.388562 3.761311 3.055458 2.933691 3.105996 15 H 2.687457 2.579889 2.907593 3.058247 2.533978 16 H 3.380638 2.629802 4.026352 2.457083 3.750865 11 12 13 14 15 11 H 0.000000 12 H 4.144799 0.000000 13 H 2.641847 3.762657 0.000000 14 H 2.517862 2.569492 1.801490 0.000000 15 H 3.742207 3.130942 4.136839 4.021976 0.000000 16 H 4.259529 2.571823 5.007391 4.201908 1.800530 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 -0.975067 -1.209534 -0.269470 2 6 0 -1.416681 -0.012345 0.276445 3 6 0 -0.989931 1.203374 -0.240425 4 6 0 0.991022 -1.197205 0.270563 5 6 0 1.415951 0.002997 -0.285557 6 6 0 0.978685 1.210077 0.245041 7 1 0 -1.297300 -2.132125 0.180916 8 1 0 -1.807563 -0.027309 1.278849 9 1 0 1.790042 -0.003703 -1.294183 10 1 0 0.846212 1.290735 1.307669 11 1 0 1.278932 2.129071 -0.227295 12 1 0 -0.814320 -1.274280 -1.329497 13 1 0 -1.322739 2.111406 0.231347 14 1 0 -0.840567 1.294913 -1.300389 15 1 0 0.833096 -1.243084 1.332804 16 1 0 1.310336 -2.129807 -0.159802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932349 4.0010080 2.4622161 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 231.4571612296 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997141 0.001606 0.000217 0.075544 Ang= 8.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619169083 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727512 0.001943412 -0.000141780 2 6 0.000331441 0.000613556 0.001639647 3 6 0.001528935 -0.001122156 -0.000223715 4 6 0.000521098 -0.000495131 -0.000850695 5 6 -0.002310166 0.000488596 0.000728227 6 6 -0.000422177 -0.000175326 -0.002331306 7 1 0.000139148 -0.000387075 0.000562008 8 1 -0.000169414 -0.000097203 -0.000065629 9 1 0.000064859 0.000096625 0.000475968 10 1 -0.000399718 0.000327519 -0.000275496 11 1 0.000592546 0.000257447 0.000609282 12 1 0.000768054 0.000110245 0.000295254 13 1 0.000697026 -0.000158951 0.000125534 14 1 -0.000368676 0.000019182 -0.000017882 15 1 -0.000794935 -0.000443563 -0.000268889 16 1 0.000549492 -0.000977178 -0.000260527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331306 RMS 0.000785489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303670 RMS 0.000628519 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11874 0.00696 0.01802 0.02055 0.02187 Eigenvalues --- 0.02234 0.02295 0.02541 0.03024 0.03137 Eigenvalues --- 0.03770 0.04516 0.05670 0.06414 0.07188 Eigenvalues --- 0.08114 0.08993 0.09261 0.10781 0.11356 Eigenvalues --- 0.11904 0.12584 0.13432 0.15012 0.15144 Eigenvalues --- 0.15487 0.18855 0.30310 0.36030 0.36032 Eigenvalues --- 0.36040 0.36058 0.36062 0.36065 0.36070 Eigenvalues --- 0.36110 0.36370 0.36382 0.43515 0.45619 Eigenvalues --- 0.46984 0.493461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 A1 D7 D20 1 0.22608 -0.21371 -0.20243 -0.19760 -0.19205 D19 D10 D31 A16 D17 1 -0.19200 -0.19061 -0.18478 -0.18291 -0.18027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03262 -0.11563 0.00079 -0.11874 2 R2 -0.65854 -0.13605 0.00110 0.00696 3 R3 0.00172 -0.00128 0.00015 0.01802 4 R4 0.00143 0.00079 0.00021 0.02055 5 R5 -0.03182 0.14391 -0.00026 0.02187 6 R6 0.00000 0.00023 -0.00019 0.02234 7 R7 0.65851 0.01023 0.00018 0.02295 8 R8 -0.00172 0.00228 -0.00060 0.02541 9 R9 -0.00143 0.00696 -0.00027 0.03024 10 R10 -0.03337 -0.12822 -0.00012 0.03137 11 R11 -0.00143 -0.00189 -0.00027 0.03770 12 R12 -0.00172 -0.00196 -0.00015 0.04516 13 R13 0.03219 0.12551 -0.00070 0.05670 14 R14 0.00000 0.00033 -0.00108 0.06414 15 R15 0.00143 0.00635 -0.00026 0.07188 16 R16 0.00172 0.00201 -0.00115 0.08114 17 A1 0.07338 -0.20243 0.00040 0.08993 18 A2 -0.00256 0.14062 -0.00003 0.09261 19 A3 -0.01436 -0.02288 -0.00003 0.10781 20 A4 -0.01695 0.01069 0.00066 0.11356 21 A5 0.00844 -0.01862 0.00017 0.11904 22 A6 -0.01558 -0.00157 0.00003 0.12584 23 A7 -0.00061 -0.02795 -0.00095 0.13432 24 A8 0.00885 0.02046 -0.00012 0.15012 25 A9 -0.00820 0.00234 0.00052 0.15144 26 A10 -0.07343 0.17194 -0.00026 0.15487 27 A11 0.00171 -0.07713 0.00016 0.18855 28 A12 0.01538 -0.04316 0.00317 0.30310 29 A13 0.01685 -0.04541 0.00017 0.36030 30 A14 -0.00905 0.09807 0.00002 0.36032 31 A15 0.01577 -0.02891 0.00037 0.36040 32 A16 -0.07370 -0.18291 0.00010 0.36058 33 A17 -0.00897 -0.05677 0.00003 0.36062 34 A18 0.01841 0.03329 -0.00021 0.36065 35 A19 0.01327 0.00641 0.00002 0.36070 36 A20 0.00316 0.10970 -0.00022 0.36110 37 A21 0.01562 0.00788 0.00000 0.36370 38 A22 0.00037 -0.04549 -0.00009 0.36382 39 A23 -0.00864 0.02477 -0.00050 0.43515 40 A24 0.00822 0.00530 -0.00044 0.45619 41 A25 0.07411 0.22608 0.00382 0.46984 42 A26 0.00979 0.09225 0.00136 0.49346 43 A27 -0.01816 -0.06747 0.000001000.00000 44 A28 -0.01510 -0.01552 0.000001000.00000 45 A29 -0.00125 -0.09752 0.000001000.00000 46 A30 -0.01589 -0.03183 0.000001000.00000 47 D1 0.06202 -0.10726 0.000001000.00000 48 D2 0.06351 -0.09189 0.000001000.00000 49 D3 0.05402 -0.17311 0.000001000.00000 50 D4 0.05551 -0.15774 0.000001000.00000 51 D5 -0.01107 0.04135 0.000001000.00000 52 D6 -0.00958 0.05671 0.000001000.00000 53 D7 0.00165 -0.19760 0.000001000.00000 54 D8 0.03978 -0.07776 0.000001000.00000 55 D9 0.08782 -0.07893 0.000001000.00000 56 D10 -0.08697 -0.19061 0.000001000.00000 57 D11 -0.04884 -0.07077 0.000001000.00000 58 D12 -0.00079 -0.07194 0.000001000.00000 59 D13 -0.03821 -0.16578 0.000001000.00000 60 D14 -0.00008 -0.04594 0.000001000.00000 61 D15 0.04796 -0.04711 0.000001000.00000 62 D16 0.06141 -0.18023 0.000001000.00000 63 D17 0.05352 -0.18027 0.000001000.00000 64 D18 -0.01109 0.09913 0.000001000.00000 65 D19 0.06331 -0.19200 0.000001000.00000 66 D20 0.05541 -0.19205 0.000001000.00000 67 D21 -0.00920 0.08736 0.000001000.00000 68 D22 -0.00088 -0.13785 0.000001000.00000 69 D23 0.03929 -0.04716 0.000001000.00000 70 D24 0.08797 -0.09183 0.000001000.00000 71 D25 -0.08811 -0.04969 0.000001000.00000 72 D26 -0.04793 0.04100 0.000001000.00000 73 D27 0.00074 -0.00368 0.000001000.00000 74 D28 -0.03961 0.01110 0.000001000.00000 75 D29 0.00056 0.10179 0.000001000.00000 76 D30 0.04924 0.05712 0.000001000.00000 77 D31 -0.06237 -0.18478 0.000001000.00000 78 D32 -0.06384 -0.13870 0.000001000.00000 79 D33 0.01043 0.02301 0.000001000.00000 80 D34 0.00896 0.06909 0.000001000.00000 81 D35 -0.05528 -0.21371 0.000001000.00000 82 D36 -0.05675 -0.16763 0.000001000.00000 83 D37 -0.06217 -0.13508 0.000001000.00000 84 D38 0.01066 0.14929 0.000001000.00000 85 D39 -0.05407 -0.12854 0.000001000.00000 86 D40 -0.06412 -0.17708 0.000001000.00000 87 D41 0.00871 0.10730 0.000001000.00000 88 D42 -0.05602 -0.17054 0.000001000.00000 RFO step: Lambda0=5.254508014D-06 Lambda=-3.22131296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01500881 RMS(Int)= 0.00018470 Iteration 2 RMS(Cart)= 0.00017787 RMS(Int)= 0.00004212 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62278 -0.00003 0.00000 0.00077 0.00076 2.62354 R2 5.95680 -0.00107 0.00000 -0.01060 -0.01064 5.94616 R3 2.03342 0.00004 0.00000 -0.00005 -0.00005 2.03336 R4 2.02975 -0.00012 0.00000 -0.00001 -0.00001 2.02974 R5 2.62341 0.00230 0.00000 0.00175 0.00176 2.62517 R6 2.03339 -0.00005 0.00000 -0.00053 -0.00053 2.03286 R7 5.96030 -0.00174 0.00000 -0.01348 -0.01344 5.94686 R8 2.03341 0.00002 0.00000 -0.00018 -0.00018 2.03323 R9 2.03022 -0.00003 0.00000 0.00014 0.00014 2.03036 R10 2.62551 -0.00141 0.00000 -0.00314 -0.00313 2.62238 R11 2.03126 -0.00043 0.00000 -0.00147 -0.00147 2.02979 R12 2.03260 0.00004 0.00000 0.00033 0.00033 2.03293 R13 2.62514 0.00194 0.00000 -0.00018 -0.00019 2.62495 R14 2.03294 -0.00002 0.00000 0.00010 0.00010 2.03304 R15 2.02935 0.00032 0.00000 0.00066 0.00066 2.03001 R16 2.03337 -0.00008 0.00000 0.00012 0.00012 2.03349 A1 1.01326 -0.00137 0.00000 -0.00452 -0.00454 1.00872 A2 2.07106 0.00109 0.00000 0.00661 0.00661 2.07767 A3 2.08036 -0.00028 0.00000 -0.00171 -0.00171 2.07865 A4 2.45818 0.00042 0.00000 0.00255 0.00255 2.46073 A5 1.68564 -0.00015 0.00000 -0.00216 -0.00215 1.68349 A6 1.98910 -0.00021 0.00000 -0.00201 -0.00202 1.98708 A7 2.10729 0.00095 0.00000 -0.00474 -0.00470 2.10259 A8 2.06010 -0.00061 0.00000 0.00287 0.00285 2.06296 A9 2.06087 -0.00036 0.00000 0.00321 0.00318 2.06405 A10 1.00775 -0.00074 0.00000 0.00070 0.00080 1.00855 A11 2.07222 0.00020 0.00000 0.00546 0.00539 2.07761 A12 2.07680 0.00025 0.00000 -0.00131 -0.00132 2.07549 A13 2.44261 0.00023 0.00000 0.00503 0.00499 2.44760 A14 1.70860 0.00003 0.00000 -0.00838 -0.00840 1.70020 A15 1.98632 -0.00012 0.00000 -0.00083 -0.00080 1.98552 A16 1.01191 -0.00113 0.00000 -0.00196 -0.00195 1.00996 A17 1.67128 -0.00007 0.00000 0.00918 0.00912 1.68040 A18 2.46794 0.00022 0.00000 0.00172 0.00152 2.46946 A19 2.06845 -0.00011 0.00000 0.00640 0.00637 2.07482 A20 2.09215 0.00061 0.00000 -0.01930 -0.01926 2.07289 A21 1.98451 -0.00001 0.00000 0.00463 0.00449 1.98900 A22 2.09609 0.00093 0.00000 0.00903 0.00897 2.10506 A23 2.06719 -0.00075 0.00000 -0.00488 -0.00490 2.06229 A24 2.06347 -0.00018 0.00000 -0.00125 -0.00122 2.06224 A25 1.00720 -0.00082 0.00000 0.00264 0.00263 1.00983 A26 1.71399 -0.00032 0.00000 -0.00921 -0.00923 1.70476 A27 2.42932 0.00091 0.00000 0.01619 0.01625 2.44558 A28 2.07378 0.00011 0.00000 0.00551 0.00549 2.07928 A29 2.07902 0.00034 0.00000 -0.00973 -0.00961 2.06941 A30 1.98738 -0.00028 0.00000 -0.00033 -0.00040 1.98698 D1 0.75428 -0.00038 0.00000 0.00403 0.00404 0.75832 D2 -2.03071 -0.00025 0.00000 -0.00086 -0.00086 -2.03157 D3 3.10129 -0.00046 0.00000 0.00414 0.00414 3.10543 D4 0.31630 -0.00033 0.00000 -0.00075 -0.00076 0.31554 D5 -0.62157 0.00057 0.00000 0.00884 0.00886 -0.61271 D6 2.87662 0.00071 0.00000 0.00395 0.00395 2.88058 D7 3.12739 0.00045 0.00000 0.00028 0.00027 3.12766 D8 1.05021 -0.00005 0.00000 -0.01174 -0.01175 1.03847 D9 -1.43551 -0.00032 0.00000 -0.01996 -0.02001 -1.45553 D10 1.42674 0.00043 0.00000 -0.00421 -0.00420 1.42255 D11 -0.65043 -0.00006 0.00000 -0.01624 -0.01622 -0.66665 D12 -3.13616 -0.00034 0.00000 -0.02445 -0.02448 3.12254 D13 -1.05361 0.00053 0.00000 0.00069 0.00071 -1.05290 D14 -3.13078 0.00004 0.00000 -0.01133 -0.01131 3.14109 D15 0.66668 -0.00024 0.00000 -0.01954 -0.01958 0.64710 D16 -0.77391 0.00063 0.00000 0.00673 0.00670 -0.76721 D17 -3.10113 0.00054 0.00000 0.00253 0.00248 -3.09864 D18 0.63210 0.00000 0.00000 -0.00323 -0.00321 0.62888 D19 2.01093 0.00045 0.00000 0.01155 0.01154 2.02247 D20 -0.31628 0.00036 0.00000 0.00735 0.00732 -0.30896 D21 -2.86625 -0.00018 0.00000 0.00159 0.00163 -2.86462 D22 3.10602 0.00059 0.00000 0.02905 0.02902 3.13503 D23 -1.07950 0.00078 0.00000 0.03114 0.03111 -1.04839 D24 1.37642 0.00099 0.00000 0.06412 0.06412 1.44054 D25 -1.47351 -0.00003 0.00000 0.03631 0.03633 -1.43718 D26 0.62416 0.00016 0.00000 0.03841 0.03842 0.66258 D27 3.08008 0.00037 0.00000 0.07138 0.07144 -3.13167 D28 1.02186 0.00017 0.00000 0.02533 0.02530 1.04716 D29 3.11953 0.00036 0.00000 0.02743 0.02740 -3.13626 D30 -0.70774 0.00057 0.00000 0.06040 0.06041 -0.64733 D31 0.76085 -0.00051 0.00000 -0.00612 -0.00615 0.75471 D32 -2.02006 -0.00048 0.00000 -0.01474 -0.01474 -2.03480 D33 -0.60337 0.00027 0.00000 -0.01248 -0.01247 -0.61584 D34 2.89891 0.00031 0.00000 -0.02110 -0.02107 2.87784 D35 3.11243 -0.00065 0.00000 0.00156 0.00159 3.11402 D36 0.33151 -0.00061 0.00000 -0.00706 -0.00701 0.32451 D37 -0.78101 0.00077 0.00000 0.01717 0.01722 -0.76379 D38 0.63414 -0.00028 0.00000 0.00245 0.00244 0.63658 D39 -3.08988 -0.00006 0.00000 -0.00604 -0.00597 -3.09585 D40 2.00066 0.00062 0.00000 0.02503 0.02507 2.02573 D41 -2.86738 -0.00043 0.00000 0.01031 0.01029 -2.85709 D42 -0.30822 -0.00021 0.00000 0.00182 0.00188 -0.30633 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.060547 0.001800 NO RMS Displacement 0.015015 0.001200 NO Predicted change in Energy=-1.624284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.964904 0.275908 0.558980 2 6 0 -4.563246 0.870487 -0.629537 3 6 0 -3.582688 0.279751 -1.416531 4 6 0 -3.313428 0.505548 1.710732 5 6 0 -2.336350 -0.091739 0.926970 6 6 0 -1.936988 0.488925 -0.270043 7 1 0 -5.701971 0.770280 1.167360 8 1 0 -4.763701 1.918438 -0.766796 9 1 0 -2.136069 -1.138319 1.075243 10 1 0 -1.882171 1.559522 -0.339315 11 1 0 -1.207760 -0.023911 -0.872673 12 1 0 -4.997820 -0.795840 0.621837 13 1 0 -3.260438 0.780421 -2.312703 14 1 0 -3.544838 -0.792009 -1.481927 15 1 0 -3.358857 1.577775 1.755453 16 1 0 -3.618501 0.017055 2.619359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388317 0.000000 3 C 2.411053 1.389180 0.000000 4 C 2.026485 2.678074 3.146944 0.000000 5 C 2.679530 2.882301 2.680179 1.387702 0.000000 6 C 3.146575 2.678070 2.016561 2.412122 1.389065 7 H 1.076010 2.129688 3.377642 2.463833 3.482567 8 H 2.120393 1.075743 2.121848 3.199640 3.577944 9 H 3.204509 3.582285 3.211319 2.119509 1.075838 10 H 3.458011 2.783372 2.385365 2.713310 2.129887 11 H 4.031830 3.481142 2.455255 3.374633 2.125331 12 H 1.074095 2.128717 2.704522 2.390916 2.769890 13 H 3.377322 2.130369 1.075937 4.033162 3.479955 14 H 2.705981 2.127819 1.074420 3.454022 2.784529 15 H 2.388680 2.763872 3.434596 1.074120 2.125837 16 H 2.474867 3.489442 4.044589 1.075778 2.126013 6 7 8 9 10 6 C 0.000000 7 H 4.039850 0.000000 8 H 3.206334 2.437124 0.000000 9 H 2.120696 4.045602 4.431853 0.000000 10 H 1.074235 4.181368 2.935093 3.056760 0.000000 11 H 1.076075 4.999040 4.053226 2.428588 1.801822 12 H 3.437262 1.801709 3.057846 2.917618 4.022290 13 H 2.451317 4.251120 2.438177 4.052648 2.529996 14 H 2.386343 3.756686 3.056723 2.940014 3.098341 15 H 2.703691 2.547172 2.907126 3.055333 2.563004 16 H 3.376210 2.648866 4.048800 2.432445 3.761356 11 12 13 14 15 11 H 0.000000 12 H 4.146564 0.000000 13 H 2.633273 3.756944 0.000000 14 H 2.534383 2.556755 1.801002 0.000000 15 H 3.754952 3.099248 4.146729 4.016353 0.000000 16 H 4.243541 2.559963 5.003616 4.180975 1.802663 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 -0.974687 -1.208730 -0.263039 2 6 0 -1.414274 -0.007513 0.276651 3 6 0 -0.982027 1.202287 -0.251903 4 6 0 0.982730 -1.201759 0.261470 5 6 0 1.414971 0.003418 -0.273725 6 6 0 0.970745 1.210312 0.251223 7 1 0 -1.297461 -2.132037 0.185422 8 1 0 -1.809306 -0.014119 1.277215 9 1 0 1.815931 0.000910 -1.272050 10 1 0 0.817526 1.294841 1.311110 11 1 0 1.293180 2.124470 -0.215990 12 1 0 -0.807237 -1.275412 -1.321904 13 1 0 -1.305536 2.119009 0.209185 14 1 0 -0.830356 1.281222 -1.312631 15 1 0 0.813092 -1.268143 1.320030 16 1 0 1.325422 -2.118831 -0.184443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959804 4.0272388 2.4691972 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 231.7489292978 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000055 0.002051 0.000679 Ang= 0.25 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=4724635. 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) = -231.619280045 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597960 -0.000211190 -0.000095986 2 6 -0.000670344 -0.000304942 0.001070717 3 6 0.002051208 -0.000952878 -0.000094284 4 6 0.001520997 0.000900657 0.000698920 5 6 -0.000890148 -0.000200809 0.000481697 6 6 0.000088588 0.000184736 -0.001846272 7 1 0.000220229 0.000015651 0.000161443 8 1 0.000039441 0.000051970 -0.000000002 9 1 -0.000017196 -0.000037838 -0.000032919 10 1 0.000119124 -0.000039136 0.000468458 11 1 0.000199107 0.000502214 -0.000354976 12 1 -0.000324321 0.000030040 -0.000449218 13 1 -0.000302298 -0.000026769 -0.000183204 14 1 -0.000389486 0.000099291 -0.000079779 15 1 0.000210636 -0.000040070 0.000456113 16 1 -0.001257576 0.000029074 -0.000200708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051208 RMS 0.000621926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708261 RMS 0.000430311 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12441 0.00753 0.01871 0.02009 0.02189 Eigenvalues --- 0.02270 0.02316 0.02526 0.03037 0.03190 Eigenvalues --- 0.03753 0.04534 0.05657 0.06276 0.07223 Eigenvalues --- 0.08229 0.09039 0.09178 0.11039 0.11417 Eigenvalues --- 0.11927 0.12609 0.13514 0.15047 0.15197 Eigenvalues --- 0.15543 0.18927 0.30844 0.36029 0.36032 Eigenvalues --- 0.36041 0.36059 0.36063 0.36067 0.36071 Eigenvalues --- 0.36113 0.36370 0.36381 0.43524 0.45632 Eigenvalues --- 0.47349 0.496771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 D10 A1 D7 1 0.22463 -0.20792 -0.20774 -0.20306 -0.19659 D20 D19 A16 D31 D3 1 -0.19206 -0.19199 -0.18549 -0.17926 -0.17875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03299 -0.11439 0.00187 -0.12441 2 R2 -0.65886 -0.12211 -0.00013 0.00753 3 R3 0.00172 -0.00170 0.00010 0.01871 4 R4 0.00143 0.00074 -0.00017 0.02009 5 R5 -0.03254 0.14662 0.00001 0.02189 6 R6 0.00000 -0.00017 0.00012 0.02270 7 R7 0.65883 0.01402 0.00020 0.02316 8 R8 -0.00172 0.00222 0.00009 0.02526 9 R9 -0.00143 0.00643 0.00006 0.03037 10 R10 -0.03281 -0.12861 0.00016 0.03190 11 R11 -0.00143 -0.00304 -0.00015 0.03753 12 R12 -0.00172 -0.00133 0.00050 0.04534 13 R13 0.03225 0.12777 0.00013 0.05657 14 R14 0.00000 0.00033 -0.00048 0.06276 15 R15 0.00143 0.00658 0.00022 0.07223 16 R16 0.00172 0.00219 -0.00059 0.08229 17 A1 0.07354 -0.20306 0.00043 0.09039 18 A2 -0.00303 0.15190 0.00154 0.09178 19 A3 -0.01367 -0.02531 -0.00103 0.11039 20 A4 -0.01702 0.01025 0.00043 0.11417 21 A5 0.00828 -0.02128 0.00030 0.11927 22 A6 -0.01547 -0.00665 -0.00028 0.12609 23 A7 -0.00006 -0.02923 0.00065 0.13514 24 A8 0.00845 0.02136 -0.00009 0.15047 25 A9 -0.00835 0.00214 0.00026 0.15197 26 A10 -0.07370 0.17298 0.00039 0.15543 27 A11 0.00223 -0.07488 0.00074 0.18927 28 A12 0.01465 -0.04033 -0.00016 0.30844 29 A13 0.01715 -0.04553 -0.00004 0.36029 30 A14 -0.00886 0.09193 0.00002 0.36032 31 A15 0.01571 -0.02755 -0.00011 0.36041 32 A16 -0.07320 -0.18549 0.00017 0.36059 33 A17 -0.00841 -0.04313 0.00010 0.36063 34 A18 0.01639 0.02635 0.00012 0.36067 35 A19 0.01391 0.01276 -0.00003 0.36071 36 A20 0.00357 0.09681 -0.00010 0.36113 37 A21 0.01548 0.01222 0.00001 0.36370 38 A22 -0.00002 -0.03650 0.00003 0.36381 39 A23 -0.00849 0.02019 0.00037 0.43524 40 A24 0.00847 0.00392 0.00078 0.45632 41 A25 0.07345 0.22463 0.00187 0.47349 42 A26 0.00879 0.08045 0.00150 0.49677 43 A27 -0.01663 -0.04915 0.000001000.00000 44 A28 -0.01504 -0.01379 0.000001000.00000 45 A29 -0.00210 -0.10381 0.000001000.00000 46 A30 -0.01572 -0.03266 0.000001000.00000 47 D1 0.06177 -0.10727 0.000001000.00000 48 D2 0.06331 -0.08984 0.000001000.00000 49 D3 0.05424 -0.17875 0.000001000.00000 50 D4 0.05578 -0.16131 0.000001000.00000 51 D5 -0.01104 0.04399 0.000001000.00000 52 D6 -0.00950 0.06142 0.000001000.00000 53 D7 0.00067 -0.19659 0.000001000.00000 54 D8 0.03930 -0.08241 0.000001000.00000 55 D9 0.08786 -0.08966 0.000001000.00000 56 D10 -0.08763 -0.20774 0.000001000.00000 57 D11 -0.04900 -0.09355 0.000001000.00000 58 D12 -0.00045 -0.10080 0.000001000.00000 59 D13 -0.03890 -0.16439 0.000001000.00000 60 D14 -0.00027 -0.05021 0.000001000.00000 61 D15 0.04829 -0.05746 0.000001000.00000 62 D16 0.06140 -0.17833 0.000001000.00000 63 D17 0.05398 -0.17839 0.000001000.00000 64 D18 -0.01098 0.09269 0.000001000.00000 65 D19 0.06318 -0.19199 0.000001000.00000 66 D20 0.05575 -0.19206 0.000001000.00000 67 D21 -0.00921 0.07902 0.000001000.00000 68 D22 -0.00101 -0.12354 0.000001000.00000 69 D23 0.03887 -0.03510 0.000001000.00000 70 D24 0.08781 -0.05275 0.000001000.00000 71 D25 -0.08827 -0.02990 0.000001000.00000 72 D26 -0.04839 0.05854 0.000001000.00000 73 D27 0.00055 0.04089 0.000001000.00000 74 D28 -0.03973 0.02079 0.000001000.00000 75 D29 0.00015 0.10923 0.000001000.00000 76 D30 0.04909 0.09158 0.000001000.00000 77 D31 -0.06150 -0.17926 0.000001000.00000 78 D32 -0.06304 -0.14111 0.000001000.00000 79 D33 0.01100 0.01737 0.000001000.00000 80 D34 0.00947 0.05552 0.000001000.00000 81 D35 -0.05395 -0.20792 0.000001000.00000 82 D36 -0.05548 -0.16977 0.000001000.00000 83 D37 -0.06131 -0.12745 0.000001000.00000 84 D38 0.01115 0.14338 0.000001000.00000 85 D39 -0.05351 -0.13961 0.000001000.00000 86 D40 -0.06312 -0.16239 0.000001000.00000 87 D41 0.00934 0.10843 0.000001000.00000 88 D42 -0.05531 -0.17456 0.000001000.00000 RFO step: Lambda0=2.799861280D-05 Lambda=-8.43907236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487764 RMS(Int)= 0.00002731 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 -0.00023 0.00000 0.00137 0.00137 2.62491 R2 5.94616 -0.00007 0.00000 0.00234 0.00235 5.94851 R3 2.03336 -0.00005 0.00000 -0.00005 -0.00005 2.03331 R4 2.02974 -0.00005 0.00000 -0.00005 -0.00005 2.02969 R5 2.62517 0.00151 0.00000 0.00006 0.00005 2.62522 R6 2.03286 0.00004 0.00000 0.00010 0.00010 2.03296 R7 5.94686 -0.00033 0.00000 0.00207 0.00207 5.94894 R8 2.03323 0.00005 0.00000 0.00005 0.00005 2.03328 R9 2.03036 -0.00011 0.00000 -0.00034 -0.00034 2.03002 R10 2.62238 0.00056 0.00000 0.00319 0.00319 2.62557 R11 2.02979 -0.00003 0.00000 0.00010 0.00010 2.02989 R12 2.03293 0.00017 0.00000 0.00042 0.00042 2.03335 R13 2.62495 0.00171 0.00000 0.00113 0.00113 2.62608 R14 2.03304 0.00003 0.00000 -0.00003 -0.00003 2.03301 R15 2.03001 -0.00006 0.00000 -0.00015 -0.00015 2.02986 R16 2.03349 0.00009 0.00000 0.00011 0.00011 2.03360 A1 1.00872 -0.00100 0.00000 0.00011 0.00012 1.00884 A2 2.07767 0.00080 0.00000 -0.00114 -0.00116 2.07651 A3 2.07865 -0.00044 0.00000 -0.00455 -0.00456 2.07409 A4 2.46073 -0.00001 0.00000 -0.00063 -0.00064 2.46009 A5 1.68349 0.00037 0.00000 0.00448 0.00448 1.68797 A6 1.98708 -0.00017 0.00000 0.00062 0.00060 1.98768 A7 2.10259 -0.00040 0.00000 0.00026 0.00025 2.10284 A8 2.06296 0.00034 0.00000 0.00024 0.00024 2.06320 A9 2.06405 0.00008 0.00000 0.00010 0.00010 2.06416 A10 1.00855 0.00000 0.00000 -0.00352 -0.00351 1.00503 A11 2.07761 0.00005 0.00000 0.00057 0.00057 2.07818 A12 2.07549 -0.00020 0.00000 -0.00074 -0.00075 2.07474 A13 2.44760 -0.00017 0.00000 0.00041 0.00041 2.44801 A14 1.70020 0.00030 0.00000 0.00016 0.00015 1.70036 A15 1.98552 -0.00003 0.00000 0.00102 0.00102 1.98654 A16 1.00996 -0.00115 0.00000 -0.00131 -0.00131 1.00865 A17 1.68040 0.00073 0.00000 0.00475 0.00475 1.68515 A18 2.46946 -0.00043 0.00000 -0.00709 -0.00709 2.46237 A19 2.07482 -0.00008 0.00000 -0.00183 -0.00183 2.07299 A20 2.07289 0.00087 0.00000 0.00555 0.00557 2.07846 A21 1.98900 -0.00034 0.00000 -0.00150 -0.00152 1.98748 A22 2.10506 -0.00022 0.00000 -0.00049 -0.00050 2.10456 A23 2.06229 0.00029 0.00000 0.00072 0.00072 2.06302 A24 2.06224 -0.00001 0.00000 0.00064 0.00065 2.06289 A25 1.00983 -0.00011 0.00000 -0.00491 -0.00491 1.00492 A26 1.70476 0.00027 0.00000 -0.00163 -0.00164 1.70312 A27 2.44558 -0.00013 0.00000 0.00121 0.00123 2.44681 A28 2.07928 -0.00031 0.00000 -0.00277 -0.00278 2.07649 A29 2.06941 0.00030 0.00000 0.00600 0.00600 2.07541 A30 1.98698 -0.00010 0.00000 -0.00045 -0.00045 1.98653 D1 0.75832 0.00014 0.00000 0.00485 0.00485 0.76317 D2 -2.03157 0.00004 0.00000 0.00292 0.00292 -2.02865 D3 3.10543 -0.00030 0.00000 0.00450 0.00450 3.10993 D4 0.31554 -0.00040 0.00000 0.00258 0.00257 0.31811 D5 -0.61271 -0.00001 0.00000 -0.00480 -0.00479 -0.61750 D6 2.88058 -0.00011 0.00000 -0.00673 -0.00672 2.87386 D7 3.12766 0.00000 0.00000 0.00578 0.00578 3.13345 D8 1.03847 0.00053 0.00000 0.00705 0.00705 1.04551 D9 -1.45553 0.00043 0.00000 0.00947 0.00947 -1.44606 D10 1.42255 -0.00016 0.00000 0.00726 0.00726 1.42981 D11 -0.66665 0.00037 0.00000 0.00853 0.00853 -0.65812 D12 3.12254 0.00027 0.00000 0.01094 0.01094 3.13349 D13 -1.05290 -0.00054 0.00000 -0.00270 -0.00270 -1.05560 D14 3.14109 -0.00002 0.00000 -0.00143 -0.00144 3.13965 D15 0.64710 -0.00011 0.00000 0.00098 0.00098 0.64808 D16 -0.76721 -0.00061 0.00000 -0.00048 -0.00048 -0.76769 D17 -3.09864 -0.00039 0.00000 -0.00019 -0.00020 -3.09884 D18 0.62888 -0.00006 0.00000 -0.00208 -0.00208 0.62680 D19 2.02247 -0.00046 0.00000 0.00147 0.00147 2.02394 D20 -0.30896 -0.00024 0.00000 0.00176 0.00176 -0.30720 D21 -2.86462 0.00009 0.00000 -0.00013 -0.00013 -2.86475 D22 3.13503 -0.00003 0.00000 0.00098 0.00098 3.13601 D23 -1.04839 -0.00034 0.00000 -0.00406 -0.00407 -1.05246 D24 1.44054 -0.00033 0.00000 -0.01013 -0.01012 1.43042 D25 -1.43718 0.00013 0.00000 -0.00223 -0.00224 -1.43942 D26 0.66258 -0.00018 0.00000 -0.00727 -0.00728 0.65530 D27 -3.13167 -0.00016 0.00000 -0.01335 -0.01333 3.13818 D28 1.04716 0.00040 0.00000 0.00125 0.00124 1.04840 D29 -3.13626 0.00009 0.00000 -0.00380 -0.00380 -3.14007 D30 -0.64733 0.00010 0.00000 -0.00987 -0.00986 -0.65719 D31 0.75471 0.00036 0.00000 0.00791 0.00792 0.76262 D32 -2.03480 0.00021 0.00000 0.00500 0.00501 -2.02979 D33 -0.61584 0.00009 0.00000 0.00094 0.00094 -0.61489 D34 2.87784 -0.00006 0.00000 -0.00197 -0.00196 2.87588 D35 3.11402 -0.00061 0.00000 -0.00259 -0.00261 3.11141 D36 0.32451 -0.00077 0.00000 -0.00550 -0.00551 0.31900 D37 -0.76379 -0.00073 0.00000 -0.00346 -0.00345 -0.76724 D38 0.63658 -0.00021 0.00000 -0.00695 -0.00694 0.62963 D39 -3.09585 -0.00045 0.00000 -0.00206 -0.00205 -3.09790 D40 2.02573 -0.00051 0.00000 -0.00053 -0.00053 2.02520 D41 -2.85709 0.00001 0.00000 -0.00403 -0.00402 -2.86111 D42 -0.30633 -0.00023 0.00000 0.00087 0.00087 -0.30546 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.021049 0.001800 NO RMS Displacement 0.004882 0.001200 NO Predicted change in Energy=-2.823451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961144 0.275092 0.562597 2 6 0 -4.561232 0.868822 -0.627777 3 6 0 -3.584354 0.275852 -1.417712 4 6 0 -3.314402 0.507263 1.710185 5 6 0 -2.337639 -0.092511 0.924940 6 6 0 -1.932947 0.491991 -0.269107 7 1 0 -5.698406 0.770203 1.170088 8 1 0 -4.761065 1.916867 -0.765627 9 1 0 -2.140759 -1.140110 1.070422 10 1 0 -1.879725 1.562959 -0.332399 11 1 0 -1.203979 -0.016014 -0.876229 12 1 0 -4.999223 -0.796781 0.619672 13 1 0 -3.263359 0.775268 -2.315067 14 1 0 -3.548573 -0.795914 -1.481191 15 1 0 -3.353281 1.579686 1.757557 16 1 0 -3.629640 0.019620 2.616058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389041 0.000000 3 C 2.411882 1.389209 0.000000 4 C 2.020550 2.674206 3.148042 0.000000 5 C 2.673799 2.877404 2.679180 1.389390 0.000000 6 C 3.147817 2.679277 2.023155 2.413762 1.389663 7 H 1.075982 2.129604 3.377916 2.458520 3.478380 8 H 2.121234 1.075794 2.121979 3.195225 3.573318 9 H 3.196131 3.574686 3.206202 2.121455 1.075821 10 H 3.457566 2.785597 2.395894 2.710155 2.128654 11 H 4.033763 3.480777 2.458572 3.378941 2.129612 12 H 1.074066 2.126546 2.702467 2.393401 2.770056 13 H 3.378402 2.130768 1.075965 4.034487 3.479604 14 H 2.705454 2.127238 1.074240 3.455140 2.783991 15 H 2.390631 2.766639 3.440307 1.074173 2.126269 16 H 2.460665 3.480154 4.042154 1.076000 2.131131 6 7 8 9 10 6 C 0.000000 7 H 4.040714 0.000000 8 H 3.205472 2.437302 0.000000 9 H 2.121622 4.039318 4.425176 0.000000 10 H 1.074156 4.179504 2.935141 3.056572 0.000000 11 H 1.076133 5.000543 4.049829 2.435282 1.801538 12 H 3.442805 1.802014 3.056085 2.914081 4.025677 13 H 2.456867 4.251563 2.438675 4.048511 2.542808 14 H 2.395433 3.755502 3.056362 2.934475 3.109512 15 H 2.703293 2.549509 2.908952 3.056085 2.557257 16 H 3.380248 2.633248 4.039240 2.439412 3.759986 11 12 13 14 15 11 H 0.000000 12 H 4.153455 0.000000 13 H 2.633900 3.754631 0.000000 14 H 2.543884 2.553040 1.801475 0.000000 15 H 3.755341 3.106686 4.152282 4.021332 0.000000 16 H 4.252196 2.554960 5.002116 4.178411 1.802000 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 -0.977605 -1.204095 -0.260989 2 6 0 -1.411463 -0.000080 0.278965 3 6 0 -0.978020 1.207774 -0.253123 4 6 0 0.974518 -1.207610 0.260379 5 6 0 1.411505 -0.003653 -0.278077 6 6 0 0.980797 1.206133 0.253029 7 1 0 -1.305253 -2.125112 0.188581 8 1 0 -1.803946 -0.003972 1.280601 9 1 0 1.805837 -0.007715 -1.279015 10 1 0 0.832649 1.285333 1.313968 11 1 0 1.303789 2.122152 -0.210271 12 1 0 -0.820537 -1.269547 -1.321491 13 1 0 -1.296753 2.126401 0.207566 14 1 0 -0.829071 1.283468 -1.314291 15 1 0 0.813859 -1.271846 1.320525 16 1 0 1.301029 -2.129981 -0.187280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889271 4.0325483 2.4711310 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 231.7302010997 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000078 -0.000929 0.002686 Ang= -0.33 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=4724635. 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) = -231.619308403 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014926 0.000172087 0.000219087 2 6 -0.000102378 -0.000181979 -0.000756875 3 6 0.000058880 0.000364411 0.000178302 4 6 0.000040871 0.000154471 -0.000571887 5 6 0.000696295 0.000277999 -0.000041335 6 6 -0.000211362 -0.000756293 0.000487567 7 1 0.000094032 -0.000054232 0.000157381 8 1 0.000144311 0.000040729 0.000046635 9 1 -0.000139289 -0.000045720 -0.000085134 10 1 -0.000355787 0.000035236 -0.000049732 11 1 0.000035483 0.000143313 0.000076959 12 1 -0.000151501 -0.000096357 0.000087680 13 1 -0.000226449 -0.000004178 -0.000080636 14 1 0.000200939 0.000011020 0.000180161 15 1 0.000076673 0.000036094 0.000334191 16 1 -0.000145791 -0.000096602 -0.000182363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756875 RMS 0.000259587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735538 RMS 0.000144215 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.13048 0.00594 0.01821 0.02092 0.02176 Eigenvalues --- 0.02221 0.02324 0.02527 0.03013 0.03131 Eigenvalues --- 0.03613 0.04051 0.05618 0.05687 0.07215 Eigenvalues --- 0.08286 0.09033 0.09691 0.11287 0.11643 Eigenvalues --- 0.11913 0.12588 0.13706 0.15064 0.15195 Eigenvalues --- 0.15656 0.18922 0.31145 0.36028 0.36032 Eigenvalues --- 0.36040 0.36062 0.36064 0.36072 0.36078 Eigenvalues --- 0.36120 0.36370 0.36381 0.43523 0.45893 Eigenvalues --- 0.48056 0.499741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D10 D7 A1 D35 1 0.22173 -0.20772 -0.20150 -0.20103 -0.18951 A16 D19 D31 D20 D16 1 -0.18818 -0.18691 -0.17954 -0.17934 -0.17775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03269 -0.12453 -0.00029 -0.13048 2 R2 -0.65879 -0.12915 -0.00017 0.00594 3 R3 0.00172 -0.00170 -0.00006 0.01821 4 R4 0.00143 -0.00181 0.00009 0.02092 5 R5 -0.03254 0.14962 0.00013 0.02176 6 R6 0.00000 -0.00066 -0.00013 0.02221 7 R7 0.65874 0.02402 -0.00010 0.02324 8 R8 -0.00172 0.00221 0.00007 0.02527 9 R9 -0.00143 0.00676 0.00024 0.03013 10 R10 -0.03266 -0.12767 0.00000 0.03131 11 R11 -0.00143 -0.00459 -0.00023 0.03613 12 R12 -0.00172 0.00008 -0.00028 0.04051 13 R13 0.03246 0.13939 -0.00035 0.05618 14 R14 0.00000 0.00003 -0.00027 0.05687 15 R15 0.00143 0.00631 0.00006 0.07215 16 R16 0.00172 0.00413 0.00015 0.08286 17 A1 0.07327 -0.20103 -0.00006 0.09033 18 A2 -0.00293 0.14943 -0.00017 0.09691 19 A3 -0.01409 -0.02105 -0.00005 0.11287 20 A4 -0.01705 0.01714 -0.00034 0.11643 21 A5 0.00891 -0.03020 -0.00011 0.11913 22 A6 -0.01562 -0.00485 0.00016 0.12588 23 A7 0.00005 -0.03344 -0.00013 0.13706 24 A8 0.00823 0.02114 0.00002 0.15064 25 A9 -0.00826 0.00804 -0.00019 0.15195 26 A10 -0.07342 0.17113 -0.00026 0.15656 27 A11 0.00210 -0.07323 -0.00002 0.18922 28 A12 0.01462 -0.03638 0.00002 0.31145 29 A13 0.01722 -0.05099 -0.00005 0.36028 30 A14 -0.00909 0.09519 -0.00001 0.36032 31 A15 0.01569 -0.02885 -0.00003 0.36040 32 A16 -0.07318 -0.18818 0.00003 0.36062 33 A17 -0.00881 -0.05266 -0.00002 0.36064 34 A18 0.01700 0.04299 0.00004 0.36072 35 A19 0.01401 0.00560 -0.00009 0.36078 36 A20 0.00294 0.09245 0.00008 0.36120 37 A21 0.01563 0.01599 0.00000 0.36370 38 A22 -0.00008 -0.03318 0.00002 0.36381 39 A23 -0.00821 0.01828 0.00002 0.43523 40 A24 0.00826 0.00536 0.00055 0.45893 41 A25 0.07331 0.22173 -0.00076 0.48056 42 A26 0.00907 0.09128 -0.00017 0.49974 43 A27 -0.01703 -0.05358 0.000001000.00000 44 A28 -0.01478 -0.00938 0.000001000.00000 45 A29 -0.00202 -0.10551 0.000001000.00000 46 A30 -0.01569 -0.03622 0.000001000.00000 47 D1 0.06190 -0.10727 0.000001000.00000 48 D2 0.06345 -0.09556 0.000001000.00000 49 D3 0.05413 -0.16922 0.000001000.00000 50 D4 0.05568 -0.15750 0.000001000.00000 51 D5 -0.01075 0.05528 0.000001000.00000 52 D6 -0.00920 0.06700 0.000001000.00000 53 D7 0.00038 -0.20150 0.000001000.00000 54 D8 0.03936 -0.08427 0.000001000.00000 55 D9 0.08778 -0.09860 0.000001000.00000 56 D10 -0.08775 -0.20772 0.000001000.00000 57 D11 -0.04878 -0.09049 0.000001000.00000 58 D12 -0.00036 -0.10482 0.000001000.00000 59 D13 -0.03911 -0.16121 0.000001000.00000 60 D14 -0.00014 -0.04398 0.000001000.00000 61 D15 0.04829 -0.05831 0.000001000.00000 62 D16 0.06185 -0.17775 0.000001000.00000 63 D17 0.05398 -0.17018 0.000001000.00000 64 D18 -0.01082 0.09420 0.000001000.00000 65 D19 0.06354 -0.18691 0.000001000.00000 66 D20 0.05567 -0.17934 0.000001000.00000 67 D21 -0.00914 0.08504 0.000001000.00000 68 D22 -0.00047 -0.12304 0.000001000.00000 69 D23 0.03916 -0.03795 0.000001000.00000 70 D24 0.08783 -0.03719 0.000001000.00000 71 D25 -0.08794 -0.02571 0.000001000.00000 72 D26 -0.04831 0.05938 0.000001000.00000 73 D27 0.00036 0.06014 0.000001000.00000 74 D28 -0.03951 0.01933 0.000001000.00000 75 D29 0.00011 0.10441 0.000001000.00000 76 D30 0.04878 0.10518 0.000001000.00000 77 D31 -0.06174 -0.17954 0.000001000.00000 78 D32 -0.06327 -0.15036 0.000001000.00000 79 D33 0.01075 0.02504 0.000001000.00000 80 D34 0.00922 0.05421 0.000001000.00000 81 D35 -0.05418 -0.18951 0.000001000.00000 82 D36 -0.05571 -0.16033 0.000001000.00000 83 D37 -0.06184 -0.13130 0.000001000.00000 84 D38 0.01089 0.14947 0.000001000.00000 85 D39 -0.05380 -0.13945 0.000001000.00000 86 D40 -0.06352 -0.15796 0.000001000.00000 87 D41 0.00921 0.12281 0.000001000.00000 88 D42 -0.05548 -0.16611 0.000001000.00000 RFO step: Lambda0=6.612804480D-07 Lambda=-2.09023320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269834 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00051 0.00000 0.00072 0.00072 2.62563 R2 5.94851 -0.00001 0.00000 -0.00092 -0.00092 5.94759 R3 2.03331 0.00000 0.00000 0.00007 0.00007 2.03338 R4 2.02969 0.00011 0.00000 0.00031 0.00031 2.03000 R5 2.62522 -0.00021 0.00000 0.00060 0.00060 2.62583 R6 2.03296 0.00001 0.00000 0.00009 0.00009 2.03305 R7 5.94894 -0.00009 0.00000 -0.00057 -0.00057 5.94837 R8 2.03328 0.00000 0.00000 0.00007 0.00007 2.03335 R9 2.03002 -0.00001 0.00000 -0.00007 -0.00007 2.02995 R10 2.62557 -0.00010 0.00000 -0.00110 -0.00110 2.62446 R11 2.02989 0.00005 0.00000 0.00016 0.00016 2.03005 R12 2.03335 -0.00007 0.00000 -0.00033 -0.00033 2.03302 R13 2.62608 -0.00074 0.00000 -0.00076 -0.00076 2.62532 R14 2.03301 0.00001 0.00000 0.00000 0.00000 2.03300 R15 2.02986 0.00002 0.00000 0.00018 0.00018 2.03004 R16 2.03360 -0.00009 0.00000 -0.00034 -0.00034 2.03325 A1 1.00884 0.00008 0.00000 -0.00001 -0.00001 1.00883 A2 2.07651 -0.00001 0.00000 0.00101 0.00101 2.07751 A3 2.07409 0.00005 0.00000 0.00032 0.00032 2.07441 A4 2.46009 -0.00004 0.00000 -0.00100 -0.00100 2.45910 A5 1.68797 0.00004 0.00000 0.00103 0.00103 1.68900 A6 1.98768 -0.00006 0.00000 -0.00095 -0.00096 1.98673 A7 2.10284 0.00015 0.00000 0.00230 0.00230 2.10514 A8 2.06320 -0.00001 0.00000 -0.00151 -0.00152 2.06168 A9 2.06416 -0.00016 0.00000 -0.00220 -0.00220 2.06196 A10 1.00503 0.00005 0.00000 0.00183 0.00182 1.00686 A11 2.07818 -0.00003 0.00000 -0.00345 -0.00344 2.07474 A12 2.07474 -0.00001 0.00000 0.00070 0.00070 2.07544 A13 2.44801 0.00014 0.00000 0.00207 0.00208 2.45009 A14 1.70036 -0.00016 0.00000 -0.00023 -0.00023 1.70013 A15 1.98654 0.00003 0.00000 0.00032 0.00031 1.98685 A16 1.00865 0.00017 0.00000 0.00042 0.00042 1.00907 A17 1.68515 0.00013 0.00000 0.00176 0.00175 1.68690 A18 2.46237 -0.00015 0.00000 -0.00420 -0.00421 2.45817 A19 2.07299 0.00019 0.00000 0.00068 0.00067 2.07366 A20 2.07846 -0.00020 0.00000 0.00157 0.00157 2.08004 A21 1.98748 -0.00003 0.00000 -0.00038 -0.00039 1.98709 A22 2.10456 -0.00004 0.00000 -0.00190 -0.00190 2.10266 A23 2.06302 0.00004 0.00000 -0.00010 -0.00011 2.06291 A24 2.06289 -0.00005 0.00000 0.00030 0.00030 2.06319 A25 1.00492 0.00011 0.00000 0.00225 0.00225 1.00717 A26 1.70312 -0.00027 0.00000 -0.00376 -0.00376 1.69936 A27 2.44681 0.00014 0.00000 0.00344 0.00344 2.45024 A28 2.07649 -0.00004 0.00000 -0.00083 -0.00083 2.07566 A29 2.07541 -0.00004 0.00000 0.00098 0.00097 2.07638 A30 1.98653 0.00009 0.00000 -0.00065 -0.00064 1.98589 D1 0.76317 -0.00010 0.00000 -0.00378 -0.00378 0.75939 D2 -2.02865 0.00003 0.00000 0.00116 0.00116 -2.02749 D3 3.10993 -0.00013 0.00000 -0.00531 -0.00531 3.10462 D4 0.31811 0.00000 0.00000 -0.00037 -0.00037 0.31774 D5 -0.61750 -0.00017 0.00000 -0.00494 -0.00494 -0.62244 D6 2.87386 -0.00005 0.00000 0.00000 0.00000 2.87386 D7 3.13345 0.00008 0.00000 0.00229 0.00228 3.13573 D8 1.04551 -0.00002 0.00000 0.00130 0.00130 1.04681 D9 -1.44606 0.00007 0.00000 0.00476 0.00476 -1.44130 D10 1.42981 -0.00002 0.00000 0.00016 0.00016 1.42997 D11 -0.65812 -0.00012 0.00000 -0.00083 -0.00083 -0.65895 D12 3.13349 -0.00003 0.00000 0.00263 0.00264 3.13612 D13 -1.05560 0.00009 0.00000 0.00200 0.00200 -1.05361 D14 3.13965 -0.00001 0.00000 0.00101 0.00101 3.14066 D15 0.64808 0.00008 0.00000 0.00447 0.00448 0.65255 D16 -0.76769 0.00013 0.00000 0.00241 0.00241 -0.76528 D17 -3.09884 -0.00005 0.00000 -0.00156 -0.00156 -3.10039 D18 0.62680 -0.00006 0.00000 0.00281 0.00281 0.62961 D19 2.02394 0.00003 0.00000 -0.00239 -0.00239 2.02155 D20 -0.30720 -0.00015 0.00000 -0.00637 -0.00636 -0.31356 D21 -2.86475 -0.00015 0.00000 -0.00199 -0.00200 -2.86675 D22 3.13601 -0.00005 0.00000 -0.00385 -0.00385 3.13216 D23 -1.05246 0.00005 0.00000 -0.00429 -0.00429 -1.05675 D24 1.43042 0.00001 0.00000 -0.00891 -0.00890 1.42152 D25 -1.43942 -0.00011 0.00000 -0.00841 -0.00842 -1.44783 D26 0.65530 -0.00001 0.00000 -0.00886 -0.00886 0.64644 D27 3.13818 -0.00005 0.00000 -0.01347 -0.01347 3.12471 D28 1.04840 -0.00014 0.00000 -0.00446 -0.00446 1.04394 D29 -3.14007 -0.00004 0.00000 -0.00490 -0.00490 3.13822 D30 -0.65719 -0.00008 0.00000 -0.00951 -0.00951 -0.66670 D31 0.76262 -0.00016 0.00000 -0.00271 -0.00271 0.75992 D32 -2.02979 0.00004 0.00000 0.00265 0.00265 -2.02714 D33 -0.61489 -0.00032 0.00000 -0.00489 -0.00488 -0.61978 D34 2.87588 -0.00012 0.00000 0.00047 0.00047 2.87635 D35 3.11141 -0.00024 0.00000 -0.00818 -0.00818 3.10323 D36 0.31900 -0.00004 0.00000 -0.00283 -0.00283 0.31617 D37 -0.76724 0.00019 0.00000 0.00124 0.00124 -0.76600 D38 0.62963 -0.00007 0.00000 -0.00175 -0.00175 0.62789 D39 -3.09790 -0.00001 0.00000 -0.00288 -0.00289 -3.10079 D40 2.02520 0.00001 0.00000 -0.00419 -0.00420 2.02100 D41 -2.86111 -0.00025 0.00000 -0.00718 -0.00718 -2.86830 D42 -0.30546 -0.00019 0.00000 -0.00832 -0.00832 -0.31378 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.011673 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-1.013250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961936 0.276073 0.563189 2 6 0 -4.561915 0.866814 -0.629080 3 6 0 -3.581865 0.276331 -1.417509 4 6 0 -3.312143 0.507219 1.710144 5 6 0 -2.335958 -0.093324 0.925803 6 6 0 -1.934210 0.490808 -0.268949 7 1 0 -5.698137 0.772693 1.170799 8 1 0 -4.761498 1.914840 -0.767796 9 1 0 -2.141962 -1.141656 1.069865 10 1 0 -1.884538 1.562016 -0.332713 11 1 0 -1.203639 -0.014349 -0.876200 12 1 0 -5.001143 -0.795768 0.623108 13 1 0 -3.266070 0.777317 -2.315880 14 1 0 -3.542396 -0.795255 -1.481236 15 1 0 -3.349324 1.579702 1.759427 16 1 0 -3.632994 0.018832 2.613437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389423 0.000000 3 C 2.414076 1.389528 0.000000 4 C 2.022561 2.676417 3.147741 0.000000 5 C 2.676509 2.880001 2.679559 1.388805 0.000000 6 C 3.147330 2.678789 2.019890 2.411592 1.389260 7 H 1.076017 2.130593 3.379989 2.460556 3.480554 8 H 2.120673 1.075841 2.120937 3.197219 3.575506 9 H 3.196707 3.574428 3.204846 2.120865 1.075820 10 H 3.453500 2.781993 2.389704 2.706273 2.127860 11 H 4.034970 3.480738 2.456312 3.377425 2.129694 12 H 1.074231 2.127222 2.707003 2.394189 2.772771 13 H 3.378793 2.128971 1.076003 4.035337 3.483049 14 H 2.709707 2.127924 1.074205 3.454614 2.782451 15 H 2.393940 2.771922 3.441769 1.074258 2.126230 16 H 2.456782 3.477914 4.039486 1.075828 2.131429 6 7 8 9 10 6 C 0.000000 7 H 4.039738 0.000000 8 H 3.204727 2.437200 0.000000 9 H 2.121443 4.039963 4.425058 0.000000 10 H 1.074253 4.174580 2.930986 3.056686 0.000000 11 H 1.075951 5.001016 4.048689 2.436891 1.801091 12 H 3.443416 1.801621 3.056050 2.914472 4.023178 13 H 2.458834 4.251106 2.434508 4.050845 2.541128 14 H 2.389531 3.760182 3.056112 2.930755 3.102309 15 H 2.702322 2.552385 2.914345 3.055979 2.554008 16 H 3.378872 2.629510 4.037462 2.439779 3.757434 11 12 13 14 15 11 H 0.000000 12 H 4.156871 0.000000 13 H 2.636861 3.758021 0.000000 14 H 2.538832 2.560508 1.801658 0.000000 15 H 3.753864 3.108470 4.154381 4.022386 0.000000 16 H 4.252109 2.548885 5.000809 4.175798 1.801698 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 -0.975508 -1.207470 -0.260482 2 6 0 -1.412973 -0.002949 0.276409 3 6 0 -0.979075 1.206589 -0.252304 4 6 0 0.978658 -1.204228 0.261029 5 6 0 1.413204 -0.000219 -0.277776 6 6 0 0.976696 1.207349 0.252586 7 1 0 -1.300477 -2.128832 0.190407 8 1 0 -1.806162 -0.007095 1.277818 9 1 0 1.804939 -0.003654 -1.279734 10 1 0 0.824726 1.284359 1.313244 11 1 0 1.298548 2.125222 -0.207404 12 1 0 -0.817139 -1.275334 -1.320805 13 1 0 -1.305184 2.122230 0.209257 14 1 0 -0.827025 1.285143 -1.312788 15 1 0 0.820147 -1.269632 1.321513 16 1 0 1.301621 -2.126843 -0.188284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900322 4.0312695 2.4701036 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 231.7264813031 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.000232 -0.001166 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619314762 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063984 0.000027256 -0.000792920 2 6 -0.000158677 0.000081436 0.000533219 3 6 0.000065863 -0.000318840 0.000294835 4 6 -0.000100921 0.000212300 -0.000052778 5 6 -0.000266598 -0.000171576 0.000207563 6 6 -0.000029368 0.000349861 -0.000604769 7 1 0.000148568 0.000071034 0.000044554 8 1 -0.000016824 0.000044890 -0.000015996 9 1 0.000031130 -0.000018320 -0.000012787 10 1 0.000057125 0.000013657 0.000193829 11 1 0.000070198 0.000018943 -0.000014270 12 1 0.000017366 0.000008889 0.000084952 13 1 0.000156034 -0.000113755 -0.000014957 14 1 -0.000130690 -0.000038090 -0.000036949 15 1 -0.000075008 -0.000037635 0.000125972 16 1 0.000167818 -0.000130049 0.000060504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792920 RMS 0.000206637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620506 RMS 0.000129434 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 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 --- -0.13028 0.00736 0.01721 0.01850 0.02172 Eigenvalues --- 0.02246 0.02287 0.02559 0.02655 0.03187 Eigenvalues --- 0.03501 0.03895 0.05140 0.05598 0.07239 Eigenvalues --- 0.08314 0.09025 0.09888 0.11286 0.11749 Eigenvalues --- 0.11891 0.12616 0.13752 0.15041 0.15178 Eigenvalues --- 0.15745 0.18921 0.31274 0.36027 0.36032 Eigenvalues --- 0.36040 0.36062 0.36065 0.36072 0.36081 Eigenvalues --- 0.36121 0.36370 0.36382 0.43531 0.46035 Eigenvalues --- 0.48388 0.502491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 D10 A1 D7 1 0.22537 -0.20672 -0.20431 -0.19973 -0.19406 D20 D19 A16 D42 D31 1 -0.18936 -0.18849 -0.18840 -0.18629 -0.18383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03268 -0.12446 0.00039 -0.13028 2 R2 -0.65880 -0.13130 0.00015 0.00736 3 R3 0.00172 -0.00164 -0.00013 0.01721 4 R4 0.00143 -0.00172 -0.00011 0.01850 5 R5 -0.03238 0.15201 0.00005 0.02172 6 R6 0.00000 -0.00072 -0.00006 0.02246 7 R7 0.65884 0.03036 -0.00004 0.02287 8 R8 -0.00172 0.00236 -0.00004 0.02559 9 R9 -0.00143 0.00640 0.00014 0.02655 10 R10 -0.03275 -0.13041 -0.00001 0.03187 11 R11 -0.00143 -0.00503 -0.00001 0.03501 12 R12 -0.00172 -0.00032 0.00014 0.03895 13 R13 0.03246 0.13982 -0.00014 0.05140 14 R14 0.00000 -0.00018 0.00007 0.05598 15 R15 0.00143 0.00698 -0.00009 0.07239 16 R16 0.00172 0.00359 -0.00015 0.08314 17 A1 0.07328 -0.19973 0.00006 0.09025 18 A2 -0.00271 0.15087 -0.00006 0.09888 19 A3 -0.01427 -0.02210 -0.00027 0.11286 20 A4 -0.01695 0.01763 0.00021 0.11749 21 A5 0.00873 -0.02871 0.00012 0.11891 22 A6 -0.01564 -0.00713 -0.00014 0.12616 23 A7 -0.00013 -0.02653 0.00011 0.13752 24 A8 0.00856 0.01597 0.00002 0.15041 25 A9 -0.00840 0.00358 -0.00003 0.15178 26 A10 -0.07334 0.17449 0.00024 0.15745 27 A11 0.00228 -0.08195 0.00028 0.18921 28 A12 0.01473 -0.03245 -0.00001 0.31274 29 A13 0.01685 -0.04617 0.00000 0.36027 30 A14 -0.00895 0.09271 -0.00002 0.36032 31 A15 0.01569 -0.02802 0.00003 0.36040 32 A16 -0.07340 -0.18840 0.00001 0.36062 33 A17 -0.00875 -0.04693 0.00002 0.36065 34 A18 0.01721 0.03326 -0.00006 0.36072 35 A19 0.01409 0.00509 0.00004 0.36081 36 A20 0.00264 0.09335 0.00001 0.36121 37 A21 0.01565 0.01699 0.00000 0.36370 38 A22 0.00015 -0.03497 0.00005 0.36382 39 A23 -0.00853 0.01614 -0.00013 0.43531 40 A24 0.00837 0.00677 -0.00056 0.46035 41 A25 0.07341 0.22537 0.00070 0.48388 42 A26 0.00900 0.08060 0.00020 0.50249 43 A27 -0.01708 -0.04140 0.000001000.00000 44 A28 -0.01460 -0.01165 0.000001000.00000 45 A29 -0.00233 -0.10110 0.000001000.00000 46 A30 -0.01569 -0.03978 0.000001000.00000 47 D1 0.06160 -0.11466 0.000001000.00000 48 D2 0.06319 -0.09368 0.000001000.00000 49 D3 0.05407 -0.17666 0.000001000.00000 50 D4 0.05566 -0.15568 0.000001000.00000 51 D5 -0.01090 0.04411 0.000001000.00000 52 D6 -0.00931 0.06509 0.000001000.00000 53 D7 0.00047 -0.19406 0.000001000.00000 54 D8 0.03942 -0.07970 0.000001000.00000 55 D9 0.08794 -0.08466 0.000001000.00000 56 D10 -0.08771 -0.20431 0.000001000.00000 57 D11 -0.04876 -0.08995 0.000001000.00000 58 D12 -0.00025 -0.09491 0.000001000.00000 59 D13 -0.03901 -0.15660 0.000001000.00000 60 D14 -0.00006 -0.04224 0.000001000.00000 61 D15 0.04845 -0.04720 0.000001000.00000 62 D16 0.06151 -0.16996 0.000001000.00000 63 D17 0.05374 -0.17083 0.000001000.00000 64 D18 -0.01098 0.09778 0.000001000.00000 65 D19 0.06328 -0.18849 0.000001000.00000 66 D20 0.05551 -0.18936 0.000001000.00000 67 D21 -0.00921 0.07925 0.000001000.00000 68 D22 -0.00037 -0.13175 0.000001000.00000 69 D23 0.03913 -0.05162 0.000001000.00000 70 D24 0.08775 -0.05343 0.000001000.00000 71 D25 -0.08787 -0.04611 0.000001000.00000 72 D26 -0.04838 0.03402 0.000001000.00000 73 D27 0.00025 0.03221 0.000001000.00000 74 D28 -0.03935 0.00454 0.000001000.00000 75 D29 0.00015 0.08467 0.000001000.00000 76 D30 0.04877 0.08286 0.000001000.00000 77 D31 -0.06166 -0.18383 0.000001000.00000 78 D32 -0.06327 -0.14759 0.000001000.00000 79 D33 0.01086 0.01249 0.000001000.00000 80 D34 0.00924 0.04873 0.000001000.00000 81 D35 -0.05422 -0.20672 0.000001000.00000 82 D36 -0.05583 -0.17048 0.000001000.00000 83 D37 -0.06168 -0.13016 0.000001000.00000 84 D38 0.01089 0.14022 0.000001000.00000 85 D39 -0.05393 -0.15190 0.000001000.00000 86 D40 -0.06342 -0.16454 0.000001000.00000 87 D41 0.00915 0.10583 0.000001000.00000 88 D42 -0.05567 -0.18629 0.000001000.00000 RFO step: Lambda0=1.171453315D-06 Lambda=-1.11499497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304518 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 -0.00062 0.00000 -0.00023 -0.00023 2.62540 R2 5.94759 -0.00015 0.00000 -0.00297 -0.00297 5.94462 R3 2.03338 -0.00004 0.00000 -0.00012 -0.00012 2.03326 R4 2.03000 0.00000 0.00000 0.00011 0.00011 2.03011 R5 2.62583 0.00016 0.00000 -0.00058 -0.00058 2.62525 R6 2.03305 0.00005 0.00000 0.00008 0.00008 2.03312 R7 5.94837 -0.00016 0.00000 -0.00199 -0.00199 5.94638 R8 2.03335 0.00001 0.00000 -0.00001 -0.00001 2.03334 R9 2.02995 0.00004 0.00000 0.00006 0.00006 2.03001 R10 2.62446 0.00014 0.00000 0.00103 0.00103 2.62550 R11 2.03005 -0.00003 0.00000 -0.00005 -0.00005 2.03000 R12 2.03302 0.00006 0.00000 0.00023 0.00023 2.03325 R13 2.62532 0.00062 0.00000 -0.00001 -0.00001 2.62531 R14 2.03300 0.00002 0.00000 0.00007 0.00007 2.03307 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03325 0.00005 0.00000 0.00012 0.00012 2.03338 A1 1.00883 -0.00012 0.00000 0.00001 0.00001 1.00884 A2 2.07751 0.00008 0.00000 0.00112 0.00112 2.07864 A3 2.07441 0.00000 0.00000 -0.00121 -0.00121 2.07320 A4 2.45910 -0.00010 0.00000 -0.00179 -0.00179 2.45731 A5 1.68900 0.00007 0.00000 0.00208 0.00208 1.69109 A6 1.98673 0.00000 0.00000 -0.00050 -0.00050 1.98623 A7 2.10514 -0.00024 0.00000 -0.00268 -0.00268 2.10247 A8 2.06168 0.00014 0.00000 0.00130 0.00130 2.06298 A9 2.06196 0.00010 0.00000 0.00106 0.00106 2.06302 A10 1.00686 0.00011 0.00000 0.00029 0.00030 1.00715 A11 2.07474 -0.00010 0.00000 0.00124 0.00123 2.07597 A12 2.07544 0.00006 0.00000 -0.00043 -0.00043 2.07500 A13 2.45009 -0.00007 0.00000 0.00136 0.00136 2.45144 A14 1.70013 0.00005 0.00000 -0.00193 -0.00193 1.69820 A15 1.98685 0.00000 0.00000 -0.00028 -0.00027 1.98657 A16 1.00907 -0.00024 0.00000 -0.00081 -0.00081 1.00827 A17 1.68690 0.00018 0.00000 0.00468 0.00468 1.69158 A18 2.45817 -0.00003 0.00000 -0.00178 -0.00178 2.45638 A19 2.07366 -0.00002 0.00000 0.00020 0.00020 2.07386 A20 2.08004 0.00016 0.00000 -0.00204 -0.00205 2.07799 A21 1.98709 -0.00010 0.00000 -0.00032 -0.00032 1.98677 A22 2.10266 -0.00003 0.00000 0.00033 0.00033 2.10298 A23 2.06291 0.00006 0.00000 0.00009 0.00008 2.06300 A24 2.06319 -0.00001 0.00000 -0.00014 -0.00014 2.06305 A25 1.00717 0.00004 0.00000 -0.00017 -0.00017 1.00700 A26 1.69936 0.00004 0.00000 -0.00214 -0.00214 1.69722 A27 2.45024 -0.00003 0.00000 0.00250 0.00250 2.45274 A28 2.07566 -0.00006 0.00000 -0.00063 -0.00063 2.07503 A29 2.07638 -0.00002 0.00000 0.00043 0.00043 2.07680 A30 1.98589 0.00003 0.00000 0.00006 0.00006 1.98594 D1 0.75939 0.00006 0.00000 0.00227 0.00227 0.76167 D2 -2.02749 0.00004 0.00000 0.00302 0.00302 -2.02447 D3 3.10462 -0.00011 0.00000 -0.00024 -0.00024 3.10439 D4 0.31774 -0.00013 0.00000 0.00051 0.00051 0.31825 D5 -0.62244 0.00004 0.00000 -0.00147 -0.00147 -0.62391 D6 2.87386 0.00002 0.00000 -0.00072 -0.00072 2.87314 D7 3.13573 0.00002 0.00000 0.00204 0.00204 3.13777 D8 1.04681 0.00013 0.00000 0.00137 0.00137 1.04818 D9 -1.44130 0.00004 0.00000 0.00137 0.00137 -1.43993 D10 1.42997 -0.00003 0.00000 -0.00066 -0.00066 1.42931 D11 -0.65895 0.00008 0.00000 -0.00133 -0.00133 -0.66029 D12 3.13612 0.00000 0.00000 -0.00134 -0.00134 3.13479 D13 -1.05361 0.00000 0.00000 -0.00078 -0.00079 -1.05439 D14 3.14066 0.00011 0.00000 -0.00146 -0.00146 3.13920 D15 0.65255 0.00002 0.00000 -0.00146 -0.00146 0.65109 D16 -0.76528 -0.00010 0.00000 0.00097 0.00097 -0.76431 D17 -3.10039 -0.00007 0.00000 -0.00027 -0.00027 -3.10066 D18 0.62961 0.00000 0.00000 -0.00114 -0.00114 0.62847 D19 2.02155 -0.00007 0.00000 0.00026 0.00026 2.02182 D20 -0.31356 -0.00004 0.00000 -0.00097 -0.00097 -0.31454 D21 -2.86675 0.00002 0.00000 -0.00184 -0.00184 -2.86859 D22 3.13216 0.00015 0.00000 0.00559 0.00559 3.13775 D23 -1.05675 0.00006 0.00000 0.00294 0.00294 -1.05381 D24 1.42152 0.00015 0.00000 0.00907 0.00907 1.43059 D25 -1.44783 0.00014 0.00000 0.00731 0.00731 -1.44053 D26 0.64644 0.00005 0.00000 0.00465 0.00465 0.65109 D27 3.12471 0.00014 0.00000 0.01079 0.01079 3.13549 D28 1.04394 0.00013 0.00000 0.00492 0.00492 1.04886 D29 3.13822 0.00004 0.00000 0.00226 0.00226 3.14048 D30 -0.66670 0.00013 0.00000 0.00840 0.00839 -0.65831 D31 0.75992 0.00015 0.00000 0.00204 0.00204 0.76195 D32 -2.02714 0.00006 0.00000 0.00121 0.00121 -2.02594 D33 -0.61978 0.00005 0.00000 -0.00364 -0.00364 -0.62342 D34 2.87635 -0.00004 0.00000 -0.00447 -0.00447 2.87188 D35 3.10323 0.00003 0.00000 0.00046 0.00047 3.10369 D36 0.31617 -0.00006 0.00000 -0.00037 -0.00036 0.31581 D37 -0.76600 -0.00016 0.00000 0.00110 0.00110 -0.76491 D38 0.62789 -0.00004 0.00000 -0.00146 -0.00146 0.62643 D39 -3.10079 -0.00013 0.00000 -0.00171 -0.00172 -3.10250 D40 2.02100 -0.00006 0.00000 0.00197 0.00197 2.02297 D41 -2.86830 0.00007 0.00000 -0.00059 -0.00058 -2.86888 D42 -0.31378 -0.00003 0.00000 -0.00084 -0.00084 -0.31462 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.012075 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-4.988492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960798 0.277703 0.562687 2 6 0 -4.561153 0.867987 -0.629792 3 6 0 -3.582761 0.273492 -1.416723 4 6 0 -3.313806 0.506157 1.709806 5 6 0 -2.336529 -0.092667 0.924542 6 6 0 -1.934736 0.493139 -0.269370 7 1 0 -5.695324 0.774533 1.172040 8 1 0 -4.758041 1.916487 -0.769092 9 1 0 -2.141025 -1.140881 1.067673 10 1 0 -1.887328 1.564530 -0.331647 11 1 0 -1.202356 -0.009697 -0.876483 12 1 0 -5.002522 -0.794202 0.620798 13 1 0 -3.264579 0.770927 -2.316219 14 1 0 -3.546039 -0.798396 -1.477484 15 1 0 -3.349988 1.578442 1.763393 16 1 0 -3.632743 0.014738 2.612279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 C 2.411860 1.389221 0.000000 4 C 2.020064 2.675914 3.146690 0.000000 5 C 2.674865 2.878847 2.677441 1.389353 0.000000 6 C 3.145757 2.677402 2.020062 2.412290 1.389256 7 H 1.075955 2.131121 3.378707 2.456185 3.477757 8 H 2.121406 1.075882 2.121354 3.196839 3.573348 9 H 3.196641 3.574067 3.201762 2.121436 1.075854 10 H 3.449924 2.779101 2.391372 2.706017 2.127462 11 H 4.034810 3.480330 2.457312 3.378346 2.130005 12 H 1.074289 2.126418 2.703181 2.393457 2.773433 13 H 3.377651 2.129450 1.075999 4.035022 3.479885 14 H 2.705888 2.127409 1.074236 3.451755 2.780413 15 H 2.393392 2.774708 3.445318 1.074232 2.126822 16 H 2.456360 3.478649 4.037612 1.075951 2.130766 6 7 8 9 10 6 C 0.000000 7 H 4.037185 0.000000 8 H 3.201046 2.439375 0.000000 9 H 2.121382 4.038904 4.423797 0.000000 10 H 1.074247 4.169653 2.925102 3.056421 0.000000 11 H 1.076016 4.999822 4.045320 2.437297 1.801173 12 H 3.443974 1.801324 3.056043 2.916856 4.021841 13 H 2.456673 4.251644 2.436460 4.045752 2.542666 14 H 2.392467 3.756794 3.056364 2.927317 3.106072 15 H 2.704246 2.548837 2.917253 3.056197 2.555144 16 H 3.378756 2.627892 4.039382 2.438542 3.756997 11 12 13 14 15 11 H 0.000000 12 H 4.159154 0.000000 13 H 2.633435 3.754483 0.000000 14 H 2.544818 2.554241 1.801519 0.000000 15 H 3.755456 3.108992 4.159640 4.023814 0.000000 16 H 4.251921 2.548857 4.999745 4.170715 1.801590 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 -0.970782 -1.209749 -0.258858 2 6 0 -1.412479 -0.006880 0.277953 3 6 0 -0.982768 1.202078 -0.254687 4 6 0 0.981769 -1.201756 0.258963 5 6 0 1.412157 0.005215 -0.277963 6 6 0 0.972032 1.210510 0.254563 7 1 0 -1.290155 -2.132770 0.192488 8 1 0 -1.803512 -0.010557 1.280252 9 1 0 1.804212 0.004961 -1.279839 10 1 0 0.819173 1.284245 1.315319 11 1 0 1.291818 2.130489 -0.202805 12 1 0 -0.815623 -1.276804 -1.319766 13 1 0 -1.309997 2.118813 0.203886 14 1 0 -0.831856 1.277382 -1.315602 15 1 0 0.827150 -1.270883 1.319759 16 1 0 1.309208 -2.121386 -0.193512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912379 4.0345473 2.4723140 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 231.7740229031 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000072 -0.000133 -0.001668 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320067 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064293 -0.000048809 -0.000038829 2 6 -0.000035900 0.000107546 0.000178323 3 6 -0.000037115 0.000060525 -0.000186199 4 6 0.000036357 -0.000134040 -0.000200814 5 6 0.000072604 0.000008295 0.000139060 6 6 0.000088480 0.000039261 -0.000023258 7 1 -0.000016098 0.000106819 -0.000080504 8 1 -0.000000316 -0.000025846 -0.000003419 9 1 -0.000032934 0.000001343 -0.000021451 10 1 -0.000044631 0.000013547 0.000048889 11 1 -0.000030151 -0.000019090 -0.000012436 12 1 0.000023370 0.000013061 0.000141112 13 1 0.000038539 -0.000075624 -0.000049026 14 1 0.000051138 -0.000008009 0.000069895 15 1 -0.000111583 0.000006959 0.000024899 16 1 0.000062531 -0.000045938 0.000013760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200814 RMS 0.000075013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153871 RMS 0.000049280 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 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 --- -0.13512 0.00554 0.01801 0.01868 0.02167 Eigenvalues --- 0.02238 0.02393 0.02530 0.02613 0.03211 Eigenvalues --- 0.03438 0.03902 0.04996 0.05678 0.07245 Eigenvalues --- 0.08357 0.09013 0.09945 0.11418 0.11876 Eigenvalues --- 0.12105 0.12627 0.13886 0.15043 0.15182 Eigenvalues --- 0.15976 0.19055 0.31413 0.36027 0.36033 Eigenvalues --- 0.36039 0.36062 0.36065 0.36077 0.36084 Eigenvalues --- 0.36122 0.36370 0.36386 0.43530 0.46368 Eigenvalues --- 0.48461 0.505031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D10 D7 A1 D35 1 0.22223 -0.20748 -0.20041 -0.19657 -0.19105 D19 A16 D31 D20 A10 1 -0.18595 -0.18554 -0.18439 -0.17761 0.17317 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 -0.12713 -0.00015 -0.13512 2 R2 -0.65871 -0.12596 0.00009 0.00554 3 R3 0.00172 -0.00208 -0.00004 0.01801 4 R4 0.00143 -0.00213 -0.00003 0.01868 5 R5 -0.03245 0.14973 0.00000 0.02167 6 R6 0.00000 -0.00018 0.00001 0.02238 7 R7 0.65884 0.02985 0.00000 0.02393 8 R8 -0.00172 0.00208 -0.00006 0.02530 9 R9 -0.00143 0.00655 -0.00006 0.02613 10 R10 -0.03260 -0.12896 -0.00001 0.03211 11 R11 -0.00143 -0.00552 -0.00003 0.03438 12 R12 -0.00172 -0.00054 0.00005 0.03902 13 R13 0.03248 0.14219 -0.00010 0.04996 14 R14 0.00000 0.00007 -0.00001 0.05678 15 R15 0.00143 0.00674 0.00008 0.07245 16 R16 0.00172 0.00385 -0.00003 0.08357 17 A1 0.07331 -0.19657 -0.00001 0.09013 18 A2 -0.00262 0.14791 -0.00009 0.09945 19 A3 -0.01435 -0.01672 0.00002 0.11418 20 A4 -0.01716 0.02307 -0.00006 0.11876 21 A5 0.00896 -0.03835 0.00017 0.12105 22 A6 -0.01568 -0.00585 0.00006 0.12627 23 A7 -0.00004 -0.02671 -0.00008 0.13886 24 A8 0.00850 0.01644 0.00002 0.15043 25 A9 -0.00844 0.00476 -0.00002 0.15182 26 A10 -0.07332 0.17317 -0.00015 0.15976 27 A11 0.00233 -0.08310 -0.00005 0.19055 28 A12 0.01462 -0.03028 0.00008 0.31413 29 A13 0.01705 -0.05416 0.00000 0.36027 30 A14 -0.00906 0.09914 0.00001 0.36033 31 A15 0.01570 -0.02733 0.00001 0.36039 32 A16 -0.07330 -0.18554 0.00002 0.36062 33 A17 -0.00892 -0.06105 0.00001 0.36065 34 A18 0.01710 0.04699 0.00002 0.36077 35 A19 0.01436 0.00268 0.00000 0.36084 36 A20 0.00255 0.09623 0.00001 0.36122 37 A21 0.01567 0.01681 0.00000 0.36370 38 A22 0.00006 -0.03480 -0.00003 0.36386 39 A23 -0.00844 0.01739 -0.00004 0.43530 40 A24 0.00838 0.00659 -0.00018 0.46368 41 A25 0.07332 0.22223 0.00016 0.48461 42 A26 0.00901 0.09183 -0.00008 0.50503 43 A27 -0.01706 -0.05287 0.000001000.00000 44 A28 -0.01455 -0.00855 0.000001000.00000 45 A29 -0.00241 -0.10503 0.000001000.00000 46 A30 -0.01567 -0.03829 0.000001000.00000 47 D1 0.06174 -0.11825 0.000001000.00000 48 D2 0.06336 -0.10216 0.000001000.00000 49 D3 0.05415 -0.17276 0.000001000.00000 50 D4 0.05577 -0.15667 0.000001000.00000 51 D5 -0.01077 0.05462 0.000001000.00000 52 D6 -0.00916 0.07071 0.000001000.00000 53 D7 0.00019 -0.20041 0.000001000.00000 54 D8 0.03933 -0.08224 0.000001000.00000 55 D9 0.08788 -0.09461 0.000001000.00000 56 D10 -0.08782 -0.20748 0.000001000.00000 57 D11 -0.04868 -0.08931 0.000001000.00000 58 D12 -0.00013 -0.10168 0.000001000.00000 59 D13 -0.03918 -0.15181 0.000001000.00000 60 D14 -0.00004 -0.03365 0.000001000.00000 61 D15 0.04851 -0.04601 0.000001000.00000 62 D16 0.06172 -0.17219 0.000001000.00000 63 D17 0.05387 -0.16386 0.000001000.00000 64 D18 -0.01090 0.10204 0.000001000.00000 65 D19 0.06347 -0.18595 0.000001000.00000 66 D20 0.05563 -0.17761 0.000001000.00000 67 D21 -0.00914 0.08828 0.000001000.00000 68 D22 -0.00023 -0.14017 0.000001000.00000 69 D23 0.03915 -0.05568 0.000001000.00000 70 D24 0.08776 -0.06366 0.000001000.00000 71 D25 -0.08785 -0.05394 0.000001000.00000 72 D26 -0.04846 0.03055 0.000001000.00000 73 D27 0.00014 0.02257 0.000001000.00000 74 D28 -0.03934 -0.00203 0.000001000.00000 75 D29 0.00004 0.08246 0.000001000.00000 76 D30 0.04865 0.07448 0.000001000.00000 77 D31 -0.06169 -0.18439 0.000001000.00000 78 D32 -0.06334 -0.15193 0.000001000.00000 79 D33 0.01087 0.02664 0.000001000.00000 80 D34 0.00921 0.05909 0.000001000.00000 81 D35 -0.05404 -0.19105 0.000001000.00000 82 D36 -0.05570 -0.15860 0.000001000.00000 83 D37 -0.06178 -0.13330 0.000001000.00000 84 D38 0.01083 0.14827 0.000001000.00000 85 D39 -0.05399 -0.14195 0.000001000.00000 86 D40 -0.06345 -0.16362 0.000001000.00000 87 D41 0.00915 0.11795 0.000001000.00000 88 D42 -0.05567 -0.17226 0.000001000.00000 RFO step: Lambda0=1.719441226D-07 Lambda=-2.95877724D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213982 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00004 0.00000 0.00005 0.00005 2.62545 R2 5.94462 0.00007 0.00000 0.00047 0.00046 5.94508 R3 2.03326 0.00001 0.00000 0.00004 0.00004 2.03330 R4 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R5 2.62525 0.00014 0.00000 0.00082 0.00082 2.62607 R6 2.03312 -0.00002 0.00000 -0.00013 -0.00013 2.03299 R7 5.94638 0.00002 0.00000 0.00121 0.00121 5.94760 R8 2.03334 0.00002 0.00000 0.00006 0.00006 2.03340 R9 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03000 R10 2.62550 -0.00015 0.00000 -0.00042 -0.00042 2.62508 R11 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R12 2.03325 0.00001 0.00000 0.00010 0.00010 2.03335 R13 2.62531 -0.00004 0.00000 -0.00001 -0.00001 2.62530 R14 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03304 R15 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R16 2.03338 0.00000 0.00000 0.00001 0.00001 2.03338 A1 1.00884 0.00003 0.00000 -0.00123 -0.00123 1.00761 A2 2.07864 -0.00006 0.00000 0.00032 0.00032 2.07896 A3 2.07320 0.00007 0.00000 0.00028 0.00028 2.07349 A4 2.45731 -0.00003 0.00000 -0.00091 -0.00090 2.45640 A5 1.69109 0.00001 0.00000 0.00096 0.00096 1.69205 A6 1.98623 0.00000 0.00000 0.00001 0.00001 1.98623 A7 2.10247 0.00010 0.00000 0.00025 0.00026 2.10272 A8 2.06298 -0.00004 0.00000 0.00008 0.00008 2.06307 A9 2.06302 -0.00005 0.00000 -0.00011 -0.00011 2.06291 A10 1.00715 -0.00004 0.00000 0.00020 0.00020 1.00735 A11 2.07597 0.00003 0.00000 0.00088 0.00087 2.07685 A12 2.07500 0.00001 0.00000 -0.00033 -0.00033 2.07467 A13 2.45144 0.00008 0.00000 0.00185 0.00185 2.45329 A14 1.69820 -0.00006 0.00000 -0.00205 -0.00205 1.69615 A15 1.98657 -0.00001 0.00000 -0.00024 -0.00024 1.98633 A16 1.00827 0.00007 0.00000 -0.00017 -0.00017 1.00809 A17 1.69158 -0.00002 0.00000 0.00174 0.00174 1.69332 A18 2.45638 0.00000 0.00000 -0.00209 -0.00209 2.45429 A19 2.07386 0.00006 0.00000 0.00191 0.00191 2.07578 A20 2.07799 -0.00006 0.00000 -0.00138 -0.00138 2.07661 A21 1.98677 0.00000 0.00000 0.00011 0.00011 1.98688 A22 2.10298 0.00003 0.00000 0.00088 0.00088 2.10386 A23 2.06300 -0.00003 0.00000 -0.00076 -0.00076 2.06223 A24 2.06305 -0.00001 0.00000 -0.00049 -0.00049 2.06256 A25 1.00700 0.00000 0.00000 0.00149 0.00149 1.00849 A26 1.69722 -0.00007 0.00000 -0.00183 -0.00183 1.69539 A27 2.45274 0.00004 0.00000 0.00161 0.00161 2.45435 A28 2.07503 0.00001 0.00000 -0.00006 -0.00006 2.07496 A29 2.07680 -0.00003 0.00000 -0.00058 -0.00058 2.07622 A30 1.98594 0.00004 0.00000 0.00012 0.00012 1.98606 D1 0.76167 -0.00001 0.00000 0.00110 0.00110 0.76276 D2 -2.02447 -0.00001 0.00000 0.00040 0.00040 -2.02406 D3 3.10439 -0.00002 0.00000 -0.00029 -0.00029 3.10409 D4 0.31825 -0.00002 0.00000 -0.00099 -0.00099 0.31727 D5 -0.62391 0.00001 0.00000 0.00083 0.00083 -0.62308 D6 2.87314 0.00001 0.00000 0.00014 0.00014 2.87328 D7 3.13777 0.00005 0.00000 -0.00040 -0.00040 3.13737 D8 1.04818 -0.00001 0.00000 -0.00120 -0.00120 1.04698 D9 -1.43993 -0.00003 0.00000 -0.00041 -0.00041 -1.44035 D10 1.42931 0.00009 0.00000 0.00006 0.00006 1.42937 D11 -0.66029 0.00003 0.00000 -0.00074 -0.00074 -0.66103 D12 3.13479 0.00002 0.00000 0.00004 0.00004 3.13483 D13 -1.05439 0.00012 0.00000 -0.00041 -0.00041 -1.05481 D14 3.13920 0.00006 0.00000 -0.00122 -0.00122 3.13798 D15 0.65109 0.00004 0.00000 -0.00043 -0.00043 0.65066 D16 -0.76431 0.00007 0.00000 -0.00025 -0.00025 -0.76456 D17 -3.10066 -0.00001 0.00000 -0.00219 -0.00219 -3.10286 D18 0.62847 -0.00005 0.00000 -0.00267 -0.00267 0.62580 D19 2.02182 0.00007 0.00000 0.00048 0.00048 2.02229 D20 -0.31454 -0.00001 0.00000 -0.00146 -0.00146 -0.31600 D21 -2.86859 -0.00005 0.00000 -0.00194 -0.00194 -2.87052 D22 3.13775 0.00003 0.00000 0.00357 0.00357 3.14133 D23 -1.05381 0.00009 0.00000 0.00477 0.00477 -1.04904 D24 1.43059 0.00005 0.00000 0.00506 0.00506 1.43564 D25 -1.44053 0.00000 0.00000 0.00435 0.00435 -1.43617 D26 0.65109 0.00006 0.00000 0.00555 0.00555 0.65665 D27 3.13549 0.00002 0.00000 0.00584 0.00584 3.14133 D28 1.04886 -0.00003 0.00000 0.00267 0.00267 1.05153 D29 3.14048 0.00003 0.00000 0.00387 0.00387 -3.13884 D30 -0.65831 -0.00001 0.00000 0.00416 0.00415 -0.65415 D31 0.76195 -0.00005 0.00000 -0.00144 -0.00144 0.76052 D32 -2.02594 0.00001 0.00000 -0.00015 -0.00015 -2.02608 D33 -0.62342 -0.00003 0.00000 -0.00227 -0.00227 -0.62568 D34 2.87188 0.00002 0.00000 -0.00098 -0.00098 2.87090 D35 3.10369 -0.00002 0.00000 -0.00350 -0.00349 3.10020 D36 0.31581 0.00004 0.00000 -0.00221 -0.00220 0.31360 D37 -0.76491 0.00012 0.00000 0.00218 0.00218 -0.76273 D38 0.62643 0.00002 0.00000 0.00074 0.00074 0.62717 D39 -3.10250 0.00007 0.00000 -0.00018 -0.00018 -3.10268 D40 2.02297 0.00006 0.00000 0.00084 0.00084 2.02381 D41 -2.86888 -0.00004 0.00000 -0.00061 -0.00061 -2.86948 D42 -0.31462 0.00000 0.00000 -0.00152 -0.00152 -0.31615 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008546 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-1.393983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961759 0.279245 0.562382 2 6 0 -4.560459 0.868800 -0.629936 3 6 0 -3.582441 0.272633 -1.416834 4 6 0 -3.313373 0.504746 1.710373 5 6 0 -2.335302 -0.091662 0.924653 6 6 0 -1.935500 0.493687 -0.270145 7 1 0 -5.695513 0.777274 1.171725 8 1 0 -4.755957 1.917425 -0.769704 9 1 0 -2.138123 -1.139529 1.067932 10 1 0 -1.890052 1.565115 -0.333438 11 1 0 -1.202058 -0.008493 -0.876522 12 1 0 -5.004756 -0.792574 0.621033 13 1 0 -3.263958 0.768003 -2.317401 14 1 0 -3.546186 -0.799378 -1.475551 15 1 0 -3.352828 1.576786 1.766332 16 1 0 -3.631465 0.010216 2.611508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389330 0.000000 3 C 2.412438 1.389655 0.000000 4 C 2.021364 2.676715 3.147332 0.000000 5 C 2.677142 2.879333 2.677803 1.389130 0.000000 6 C 3.146002 2.675924 2.018955 2.412697 1.389250 7 H 1.075977 2.131362 3.379404 2.457438 3.479527 8 H 2.121425 1.075811 2.121616 3.198045 3.573072 9 H 3.200223 3.575452 3.202237 2.120751 1.075841 10 H 3.448382 2.775579 2.389234 2.706915 2.127428 11 H 4.035913 3.479843 2.457071 3.378328 2.129646 12 H 1.074283 2.126613 2.703803 2.393841 2.776589 13 H 3.378545 2.130403 1.076031 4.036671 3.480279 14 H 2.705632 2.127589 1.074231 3.450370 2.779942 15 H 2.392023 2.775197 3.447621 1.074225 2.127793 16 H 2.457840 3.479534 4.037179 1.076005 2.129765 6 7 8 9 10 6 C 0.000000 7 H 4.036967 0.000000 8 H 3.198682 2.439642 0.000000 9 H 2.121061 4.042269 4.424357 0.000000 10 H 1.074257 4.167462 2.920250 3.056219 0.000000 11 H 1.076019 5.000388 4.043608 2.436465 1.801255 12 H 3.445141 1.801341 3.056165 2.921932 4.021329 13 H 2.455872 4.252828 2.437745 4.045574 2.541479 14 H 2.391512 3.756795 3.056597 2.927055 3.104518 15 H 2.707242 2.545771 2.918268 3.056410 2.559079 16 H 3.378456 2.630903 4.041599 2.436106 3.758049 11 12 13 14 15 11 H 0.000000 12 H 4.161486 0.000000 13 H 2.632586 3.755020 0.000000 14 H 2.545441 2.554044 1.801402 0.000000 15 H 3.758138 3.107160 4.164002 4.024097 0.000000 16 H 4.250732 2.548017 5.000345 4.167346 1.801695 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 -0.970300 -1.211421 -0.258112 2 6 0 -1.412216 -0.008369 0.278185 3 6 0 -0.983958 1.200977 -0.255874 4 6 0 0.984124 -1.200820 0.257665 5 6 0 1.413132 0.007595 -0.276532 6 6 0 0.969203 1.211830 0.255223 7 1 0 -1.288165 -2.134464 0.194304 8 1 0 -1.802733 -0.011491 1.280610 9 1 0 1.806902 0.008814 -1.277720 10 1 0 0.813732 1.284943 1.315653 11 1 0 1.289113 2.132288 -0.201099 12 1 0 -0.815440 -1.279326 -1.319003 13 1 0 -1.312607 2.118289 0.200605 14 1 0 -0.831991 1.274663 -1.316745 15 1 0 0.827993 -1.274095 1.317954 16 1 0 1.313291 -2.118374 -0.197890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903324 4.0339304 2.4714185 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 231.7558942643 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000129 -0.000672 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320909 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034051 -0.000074303 -0.000463860 2 6 -0.000154760 -0.000156423 0.000275965 3 6 0.000151971 -0.000015905 0.000210615 4 6 0.000193205 -0.000090011 0.000030679 5 6 -0.000330997 -0.000166678 0.000238445 6 6 0.000065353 0.000336713 -0.000364809 7 1 0.000047218 0.000130631 -0.000089531 8 1 -0.000024092 0.000020275 -0.000021127 9 1 0.000002775 -0.000022698 -0.000013639 10 1 0.000103513 0.000007780 0.000106981 11 1 -0.000023875 0.000016709 -0.000051409 12 1 0.000045369 0.000019458 0.000111442 13 1 -0.000024162 -0.000012762 0.000017438 14 1 -0.000056660 -0.000026916 -0.000002060 15 1 0.000037774 -0.000022870 -0.000009760 16 1 0.000001418 0.000057001 0.000024629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463860 RMS 0.000143349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449287 RMS 0.000090597 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 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 --- -0.13800 0.00537 0.01614 0.01845 0.02166 Eigenvalues --- 0.02244 0.02354 0.02517 0.02666 0.03202 Eigenvalues --- 0.03484 0.03897 0.04947 0.05757 0.07193 Eigenvalues --- 0.08458 0.09003 0.09880 0.11441 0.11894 Eigenvalues --- 0.12170 0.12618 0.13907 0.15047 0.15184 Eigenvalues --- 0.16058 0.19344 0.31453 0.36027 0.36034 Eigenvalues --- 0.36039 0.36064 0.36065 0.36080 0.36087 Eigenvalues --- 0.36123 0.36370 0.36390 0.43558 0.46559 Eigenvalues --- 0.48739 0.506841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 D35 A1 D10 D42 1 0.23161 -0.22078 -0.20206 -0.20110 -0.19420 D20 A16 D7 D31 D36 1 -0.19311 -0.18936 -0.18810 -0.18509 -0.18178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03268 -0.13025 0.00034 -0.13800 2 R2 -0.65872 -0.13086 0.00003 0.00537 3 R3 0.00173 -0.00232 -0.00006 0.01614 4 R4 0.00143 -0.00188 -0.00003 0.01845 5 R5 -0.03255 0.15163 0.00001 0.02166 6 R6 0.00000 -0.00042 0.00000 0.02244 7 R7 0.65890 0.03536 -0.00004 0.02354 8 R8 -0.00172 0.00208 -0.00001 0.02517 9 R9 -0.00143 0.00678 -0.00001 0.02666 10 R10 -0.03253 -0.12886 0.00002 0.03202 11 R11 -0.00143 -0.00618 0.00002 0.03484 12 R12 -0.00172 0.00043 0.00001 0.03897 13 R13 0.03244 0.14560 -0.00007 0.04947 14 R14 0.00000 0.00025 0.00011 0.05757 15 R15 0.00143 0.00726 0.00002 0.07193 16 R16 0.00172 0.00396 -0.00013 0.08458 17 A1 0.07338 -0.20206 0.00000 0.09003 18 A2 -0.00262 0.15219 -0.00007 0.09880 19 A3 -0.01431 -0.01875 -0.00003 0.11441 20 A4 -0.01715 0.01255 0.00005 0.11894 21 A5 0.00893 -0.02460 -0.00010 0.12170 22 A6 -0.01565 -0.00864 -0.00002 0.12618 23 A7 -0.00005 -0.03020 0.00000 0.13907 24 A8 0.00848 0.01919 0.00003 0.15047 25 A9 -0.00841 0.00504 0.00000 0.15184 26 A10 -0.07335 0.17775 -0.00014 0.16058 27 A11 0.00249 -0.08048 0.00034 0.19344 28 A12 0.01448 -0.03239 0.00001 0.31453 29 A13 0.01705 -0.03541 -0.00001 0.36027 30 A14 -0.00899 0.07849 -0.00001 0.36034 31 A15 0.01568 -0.02717 0.00002 0.36039 32 A16 -0.07327 -0.18936 -0.00002 0.36064 33 A17 -0.00878 -0.03138 0.00000 0.36065 34 A18 0.01697 0.02005 -0.00003 0.36080 35 A19 0.01444 0.01480 -0.00002 0.36087 36 A20 0.00238 0.08554 0.00001 0.36123 37 A21 0.01567 0.01556 0.00000 0.36370 38 A22 0.00007 -0.02858 0.00003 0.36390 39 A23 -0.00853 0.01165 0.00009 0.43558 40 A24 0.00846 0.00416 0.00030 0.46559 41 A25 0.07329 0.23161 0.00054 0.48739 42 A26 0.00891 0.06777 -0.00012 0.50684 43 A27 -0.01696 -0.02662 0.000001000.00000 44 A28 -0.01455 -0.01221 0.000001000.00000 45 A29 -0.00248 -0.10550 0.000001000.00000 46 A30 -0.01569 -0.03930 0.000001000.00000 47 D1 0.06176 -0.10833 0.000001000.00000 48 D2 0.06337 -0.09090 0.000001000.00000 49 D3 0.05415 -0.17798 0.000001000.00000 50 D4 0.05576 -0.16054 0.000001000.00000 51 D5 -0.01078 0.04811 0.000001000.00000 52 D6 -0.00917 0.06554 0.000001000.00000 53 D7 0.00011 -0.18810 0.000001000.00000 54 D8 0.03928 -0.07901 0.000001000.00000 55 D9 0.08788 -0.08411 0.000001000.00000 56 D10 -0.08784 -0.20110 0.000001000.00000 57 D11 -0.04868 -0.09200 0.000001000.00000 58 D12 -0.00007 -0.09710 0.000001000.00000 59 D13 -0.03921 -0.14978 0.000001000.00000 60 D14 -0.00005 -0.04068 0.000001000.00000 61 D15 0.04856 -0.04578 0.000001000.00000 62 D16 0.06166 -0.16460 0.000001000.00000 63 D17 0.05393 -0.17849 0.000001000.00000 64 D18 -0.01091 0.08648 0.000001000.00000 65 D19 0.06340 -0.17922 0.000001000.00000 66 D20 0.05568 -0.19311 0.000001000.00000 67 D21 -0.00916 0.07186 0.000001000.00000 68 D22 -0.00019 -0.10317 0.000001000.00000 69 D23 0.03912 -0.02295 0.000001000.00000 70 D24 0.08771 -0.01785 0.000001000.00000 71 D25 -0.08786 -0.01587 0.000001000.00000 72 D26 -0.04855 0.06435 0.000001000.00000 73 D27 0.00004 0.06946 0.000001000.00000 74 D28 -0.03932 0.02559 0.000001000.00000 75 D29 -0.00001 0.10581 0.000001000.00000 76 D30 0.04858 0.11091 0.000001000.00000 77 D31 -0.06158 -0.18509 0.000001000.00000 78 D32 -0.06328 -0.14608 0.000001000.00000 79 D33 0.01099 -0.00247 0.000001000.00000 80 D34 0.00929 0.03654 0.000001000.00000 81 D35 -0.05390 -0.22078 0.000001000.00000 82 D36 -0.05559 -0.18178 0.000001000.00000 83 D37 -0.06162 -0.11532 0.000001000.00000 84 D38 0.01086 0.14262 0.000001000.00000 85 D39 -0.05397 -0.15667 0.000001000.00000 86 D40 -0.06329 -0.15285 0.000001000.00000 87 D41 0.00919 0.10509 0.000001000.00000 88 D42 -0.05565 -0.19420 0.000001000.00000 RFO step: Lambda0=8.475166633D-07 Lambda=-2.77520659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130956 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00045 0.00000 -0.00062 -0.00062 2.62483 R2 5.94508 0.00001 0.00000 -0.00074 -0.00074 5.94434 R3 2.03330 -0.00002 0.00000 -0.00004 -0.00004 2.03326 R4 2.03010 -0.00002 0.00000 -0.00002 -0.00002 2.03008 R5 2.62607 -0.00002 0.00000 -0.00084 -0.00084 2.62522 R6 2.03299 0.00003 0.00000 0.00006 0.00006 2.03305 R7 5.94760 -0.00005 0.00000 -0.00053 -0.00053 5.94706 R8 2.03340 -0.00003 0.00000 -0.00010 -0.00010 2.03331 R9 2.03000 0.00003 0.00000 0.00005 0.00005 2.03005 R10 2.62508 -0.00012 0.00000 0.00018 0.00018 2.62525 R11 2.02999 -0.00002 0.00000 -0.00004 -0.00004 2.02995 R12 2.03335 -0.00001 0.00000 0.00000 0.00000 2.03336 R13 2.62530 0.00044 0.00000 0.00031 0.00031 2.62561 R14 2.03304 0.00002 0.00000 0.00004 0.00004 2.03309 R15 2.03005 0.00001 0.00000 0.00002 0.00002 2.03007 R16 2.03338 0.00000 0.00000 -0.00002 -0.00002 2.03336 A1 1.00761 -0.00008 0.00000 0.00033 0.00033 1.00794 A2 2.07896 0.00003 0.00000 -0.00064 -0.00064 2.07832 A3 2.07349 0.00002 0.00000 0.00061 0.00061 2.07409 A4 2.45640 -0.00002 0.00000 -0.00116 -0.00116 2.45525 A5 1.69205 0.00001 0.00000 0.00067 0.00067 1.69271 A6 1.98623 0.00001 0.00000 0.00023 0.00023 1.98646 A7 2.10272 -0.00011 0.00000 -0.00071 -0.00071 2.10202 A8 2.06307 0.00007 0.00000 0.00032 0.00032 2.06339 A9 2.06291 0.00004 0.00000 0.00030 0.00030 2.06321 A10 1.00735 0.00019 0.00000 0.00066 0.00066 1.00801 A11 2.07685 -0.00012 0.00000 0.00022 0.00022 2.07707 A12 2.07467 0.00000 0.00000 -0.00026 -0.00026 2.07441 A13 2.45329 -0.00005 0.00000 0.00107 0.00107 2.45436 A14 1.69615 -0.00003 0.00000 -0.00163 -0.00163 1.69452 A15 1.98633 0.00005 0.00000 0.00016 0.00016 1.98649 A16 1.00809 -0.00015 0.00000 -0.00058 -0.00058 1.00752 A17 1.69332 0.00005 0.00000 0.00176 0.00176 1.69508 A18 2.45429 0.00002 0.00000 -0.00110 -0.00110 2.45319 A19 2.07578 -0.00006 0.00000 -0.00013 -0.00013 2.07565 A20 2.07661 0.00012 0.00000 -0.00018 -0.00018 2.07643 A21 1.98688 -0.00004 0.00000 -0.00010 -0.00009 1.98678 A22 2.10386 0.00000 0.00000 0.00001 0.00001 2.10388 A23 2.06223 0.00003 0.00000 0.00000 0.00000 2.06223 A24 2.06256 -0.00001 0.00000 0.00017 0.00017 2.06273 A25 1.00849 0.00009 0.00000 -0.00025 -0.00025 1.00824 A26 1.69539 0.00008 0.00000 -0.00085 -0.00085 1.69454 A27 2.45435 -0.00010 0.00000 0.00096 0.00096 2.45531 A28 2.07496 0.00003 0.00000 -0.00001 -0.00001 2.07495 A29 2.07622 -0.00009 0.00000 -0.00001 -0.00001 2.07621 A30 1.98606 0.00001 0.00000 0.00012 0.00012 1.98618 D1 0.76276 -0.00003 0.00000 0.00022 0.00022 0.76298 D2 -2.02406 -0.00003 0.00000 0.00043 0.00043 -2.02364 D3 3.10409 -0.00008 0.00000 -0.00089 -0.00089 3.10320 D4 0.31727 -0.00008 0.00000 -0.00068 -0.00068 0.31658 D5 -0.62308 0.00002 0.00000 -0.00046 -0.00046 -0.62354 D6 2.87328 0.00002 0.00000 -0.00025 -0.00025 2.87302 D7 3.13737 0.00003 0.00000 0.00198 0.00198 3.13935 D8 1.04698 0.00006 0.00000 0.00138 0.00138 1.04836 D9 -1.44035 0.00003 0.00000 0.00122 0.00122 -1.43913 D10 1.42937 0.00006 0.00000 0.00211 0.00211 1.43148 D11 -0.66103 0.00010 0.00000 0.00152 0.00152 -0.65951 D12 3.13483 0.00006 0.00000 0.00136 0.00136 3.13619 D13 -1.05481 0.00005 0.00000 0.00220 0.00220 -1.05261 D14 3.13798 0.00009 0.00000 0.00160 0.00160 3.13958 D15 0.65066 0.00006 0.00000 0.00144 0.00144 0.65210 D16 -0.76456 -0.00006 0.00000 0.00098 0.00098 -0.76358 D17 -3.10286 -0.00007 0.00000 -0.00033 -0.00033 -3.10319 D18 0.62580 0.00004 0.00000 -0.00060 -0.00060 0.62520 D19 2.02229 -0.00005 0.00000 0.00078 0.00078 2.02307 D20 -0.31600 -0.00006 0.00000 -0.00053 -0.00053 -0.31653 D21 -2.87052 0.00005 0.00000 -0.00080 -0.00080 -2.87133 D22 3.14133 0.00001 0.00000 0.00096 0.00096 -3.14090 D23 -1.04904 -0.00006 0.00000 -0.00022 -0.00022 -1.04926 D24 1.43564 -0.00001 0.00000 0.00139 0.00139 1.43703 D25 -1.43617 0.00007 0.00000 0.00158 0.00158 -1.43460 D26 0.65665 0.00000 0.00000 0.00039 0.00039 0.65704 D27 3.14133 0.00004 0.00000 0.00201 0.00201 -3.13985 D28 1.05153 0.00004 0.00000 0.00034 0.00034 1.05187 D29 -3.13884 -0.00003 0.00000 -0.00084 -0.00084 -3.13968 D30 -0.65415 0.00002 0.00000 0.00077 0.00077 -0.65338 D31 0.76052 0.00007 0.00000 0.00156 0.00156 0.76207 D32 -2.02608 0.00001 0.00000 0.00095 0.00095 -2.02513 D33 -0.62568 0.00007 0.00000 -0.00055 -0.00055 -0.62623 D34 2.87090 0.00000 0.00000 -0.00116 -0.00116 2.86974 D35 3.10020 0.00004 0.00000 0.00022 0.00022 3.10042 D36 0.31360 -0.00003 0.00000 -0.00039 -0.00039 0.31321 D37 -0.76273 -0.00016 0.00000 -0.00043 -0.00043 -0.76315 D38 0.62717 -0.00001 0.00000 -0.00175 -0.00175 0.62542 D39 -3.10268 -0.00008 0.00000 -0.00153 -0.00153 -3.10421 D40 2.02381 -0.00009 0.00000 0.00015 0.00015 2.02396 D41 -2.86948 0.00007 0.00000 -0.00117 -0.00117 -2.87066 D42 -0.31615 -0.00001 0.00000 -0.00096 -0.00096 -0.31710 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.004173 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-9.640447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961346 0.279933 0.561918 2 6 0 -4.560582 0.868762 -0.630555 3 6 0 -3.582797 0.271884 -1.416413 4 6 0 -3.313518 0.504103 1.710485 5 6 0 -2.335724 -0.091934 0.923973 6 6 0 -1.935401 0.494809 -0.270157 7 1 0 -5.694523 0.779009 1.171059 8 1 0 -4.756111 1.917304 -0.771138 9 1 0 -2.138843 -1.140015 1.066264 10 1 0 -1.890801 1.566339 -0.332513 11 1 0 -1.201203 -0.006358 -0.876442 12 1 0 -5.004618 -0.791801 0.621699 13 1 0 -3.264246 0.765905 -2.317634 14 1 0 -3.546448 -0.800249 -1.473343 15 1 0 -3.351842 1.576070 1.768199 16 1 0 -3.631727 0.008531 2.611006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389000 0.000000 3 C 2.411276 1.389209 0.000000 4 C 2.021088 2.677426 3.147051 0.000000 5 C 2.676427 2.879147 2.676745 1.389224 0.000000 6 C 3.145610 2.676061 2.019285 2.412931 1.389415 7 H 1.075955 2.130655 3.378102 2.456774 3.478668 8 H 2.121354 1.075842 2.121427 3.199479 3.573334 9 H 3.199553 3.574801 3.200336 2.120851 1.075864 10 H 3.447186 2.775460 2.390252 2.706716 2.127577 11 H 4.036027 3.480190 2.457840 3.378555 2.129778 12 H 1.074272 2.126682 2.703128 2.392623 2.775641 13 H 3.377594 2.130095 1.075980 4.036919 3.479377 14 H 2.703889 2.127054 1.074259 3.448529 2.777532 15 H 2.392820 2.777653 3.449057 1.074202 2.127781 16 H 2.457704 3.480012 4.036317 1.076005 2.129741 6 7 8 9 10 6 C 0.000000 7 H 4.035948 0.000000 8 H 3.198575 2.438947 0.000000 9 H 2.121336 4.041843 4.424177 0.000000 10 H 1.074269 4.165204 2.919858 3.056544 0.000000 11 H 1.076009 4.999899 4.043382 2.436895 1.801328 12 H 3.445413 1.801446 3.056305 2.920883 4.020846 13 H 2.455908 4.251753 2.437833 4.043493 2.543178 14 H 2.391716 3.755149 3.056382 2.923422 3.105383 15 H 2.707457 2.545592 2.921754 3.056337 2.558852 16 H 3.378623 2.631010 4.043088 2.435998 3.757911 11 12 13 14 15 11 H 0.000000 12 H 4.162609 0.000000 13 H 2.632408 3.754334 0.000000 14 H 2.546905 2.552553 1.801474 0.000000 15 H 3.758118 3.106918 4.166302 4.023972 0.000000 16 H 4.250878 2.546116 5.000016 4.164529 1.801621 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 -0.968848 -1.211999 -0.257278 2 6 0 -1.412512 -0.009592 0.278167 3 6 0 -0.985144 1.199222 -0.256644 4 6 0 0.985664 -1.199936 0.257053 5 6 0 1.412544 0.009414 -0.276979 6 6 0 0.967879 1.212930 0.256217 7 1 0 -1.285444 -2.134879 0.196305 8 1 0 -1.803451 -0.012442 1.280462 9 1 0 1.805482 0.011647 -1.278516 10 1 0 0.812219 1.284681 1.316724 11 1 0 1.287237 2.134075 -0.199082 12 1 0 -0.813557 -1.280881 -1.318033 13 1 0 -1.314929 2.116771 0.198414 14 1 0 -0.832203 1.271605 -1.317494 15 1 0 0.831601 -1.274098 1.317560 16 1 0 1.315551 -2.116708 -0.199554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914918 4.0340635 2.4719839 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 231.7720824991 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000024 -0.000560 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321572 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231146 -0.000063819 0.000006728 2 6 -0.000133448 0.000058382 0.000249953 3 6 0.000382671 -0.000125298 -0.000142418 4 6 0.000259624 -0.000152474 -0.000070677 5 6 -0.000154739 0.000024695 0.000201669 6 6 -0.000025115 0.000151826 -0.000084239 7 1 -0.000018240 0.000059370 -0.000048735 8 1 -0.000029318 -0.000013008 -0.000011379 9 1 0.000011229 -0.000001714 -0.000041095 10 1 0.000076938 -0.000007342 0.000094273 11 1 -0.000068335 -0.000003451 -0.000091350 12 1 -0.000011726 0.000026809 0.000046745 13 1 -0.000004392 -0.000013517 -0.000027870 14 1 -0.000025310 0.000003332 -0.000038819 15 1 -0.000016519 0.000004882 -0.000062127 16 1 -0.000012173 0.000051328 0.000019342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382671 RMS 0.000108580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422262 RMS 0.000073330 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 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 --- -0.13229 -0.00109 0.01346 0.01833 0.02166 Eigenvalues --- 0.02268 0.02372 0.02611 0.02753 0.03229 Eigenvalues --- 0.03492 0.03993 0.04881 0.05546 0.07190 Eigenvalues --- 0.08228 0.08999 0.09863 0.11464 0.11891 Eigenvalues --- 0.12179 0.12621 0.13942 0.15064 0.15188 Eigenvalues --- 0.16555 0.18989 0.31485 0.36026 0.36034 Eigenvalues --- 0.36041 0.36064 0.36066 0.36081 0.36090 Eigenvalues --- 0.36125 0.36370 0.36391 0.43582 0.47755 Eigenvalues --- 0.48445 0.508661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 D42 A25 D20 D36 1 0.25308 0.24194 -0.23911 0.22685 0.20991 D3 D17 A16 A1 D39 1 0.20896 0.20467 0.20446 0.20383 0.19882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03262 0.13644 -0.00031 -0.13229 2 R2 -0.65870 0.15025 0.00005 -0.00109 3 R3 0.00173 0.00266 -0.00004 0.01346 4 R4 0.00143 0.00220 0.00001 0.01833 5 R5 -0.03254 -0.14194 0.00000 0.02166 6 R6 0.00000 0.00025 -0.00002 0.02268 7 R7 0.65888 -0.03612 0.00000 0.02372 8 R8 -0.00172 -0.00111 -0.00004 0.02611 9 R9 -0.00143 -0.00707 0.00003 0.02753 10 R10 -0.03253 0.12760 -0.00001 0.03229 11 R11 -0.00143 0.00688 -0.00001 0.03492 12 R12 -0.00172 -0.00111 0.00006 0.03993 13 R13 0.03249 -0.14537 -0.00003 0.04881 14 R14 0.00000 -0.00063 -0.00009 0.05546 15 R15 0.00143 -0.00783 0.00008 0.07190 16 R16 0.00172 -0.00336 -0.00006 0.08228 17 A1 0.07337 0.20383 0.00001 0.08999 18 A2 -0.00254 -0.14129 0.00005 0.09863 19 A3 -0.01434 0.00431 0.00002 0.11464 20 A4 -0.01718 0.02377 0.00003 0.11891 21 A5 0.00895 -0.00032 -0.00005 0.12179 22 A6 -0.01567 0.00343 0.00001 0.12621 23 A7 -0.00003 0.04001 0.00004 0.13942 24 A8 0.00847 -0.02279 -0.00003 0.15064 25 A9 -0.00843 -0.00860 0.00000 0.15188 26 A10 -0.07334 -0.19444 0.00012 0.16555 27 A11 0.00253 0.07023 -0.00028 0.18989 28 A12 0.01443 0.03761 -0.00001 0.31485 29 A13 0.01709 -0.00567 0.00002 0.36026 30 A14 -0.00900 -0.02607 0.00000 0.36034 31 A15 0.01568 0.02770 -0.00001 0.36041 32 A16 -0.07331 0.20446 0.00000 0.36064 33 A17 -0.00885 -0.02557 -0.00001 0.36066 34 A18 0.01699 0.02777 0.00001 0.36081 35 A19 0.01451 -0.02336 0.00001 0.36090 36 A20 0.00235 -0.07350 -0.00001 0.36125 37 A21 0.01567 -0.01593 0.00000 0.36370 38 A22 0.00005 0.02771 -0.00001 0.36391 39 A23 -0.00848 -0.00690 0.00004 0.43582 40 A24 0.00844 -0.00659 -0.00032 0.47755 41 A25 0.07330 -0.23911 0.00034 0.48445 42 A26 0.00891 -0.02784 0.00016 0.50866 43 A27 -0.01697 -0.01159 0.000001000.00000 44 A28 -0.01449 0.01602 0.000001000.00000 45 A29 -0.00257 0.10353 0.000001000.00000 46 A30 -0.01566 0.03757 0.000001000.00000 47 D1 0.06180 0.09935 0.000001000.00000 48 D2 0.06343 0.07434 0.000001000.00000 49 D3 0.05413 0.20896 0.000001000.00000 50 D4 0.05576 0.18396 0.000001000.00000 51 D5 -0.01078 -0.03515 0.000001000.00000 52 D6 -0.00915 -0.06015 0.000001000.00000 53 D7 0.00003 0.14122 0.000001000.00000 54 D8 0.03926 0.05163 0.000001000.00000 55 D9 0.08787 0.04298 0.000001000.00000 56 D10 -0.08785 0.15151 0.000001000.00000 57 D11 -0.04863 0.06191 0.000001000.00000 58 D12 -0.00001 0.05327 0.000001000.00000 59 D13 -0.03925 0.10169 0.000001000.00000 60 D14 -0.00003 0.01209 0.000001000.00000 61 D15 0.04858 0.00345 0.000001000.00000 62 D16 0.06169 0.14258 0.000001000.00000 63 D17 0.05398 0.20467 0.000001000.00000 64 D18 -0.01089 -0.05238 0.000001000.00000 65 D19 0.06343 0.16476 0.000001000.00000 66 D20 0.05571 0.22685 0.000001000.00000 67 D21 -0.00915 -0.03020 0.000001000.00000 68 D22 -0.00009 0.06590 0.000001000.00000 69 D23 0.03916 0.00997 0.000001000.00000 70 D24 0.08774 -0.03351 0.000001000.00000 71 D25 -0.08785 -0.03828 0.000001000.00000 72 D26 -0.04860 -0.09421 0.000001000.00000 73 D27 -0.00002 -0.13769 0.000001000.00000 74 D28 -0.03930 -0.03872 0.000001000.00000 75 D29 -0.00005 -0.09465 0.000001000.00000 76 D30 0.04853 -0.13813 0.000001000.00000 77 D31 -0.06161 0.16199 0.000001000.00000 78 D32 -0.06332 0.11882 0.000001000.00000 79 D33 0.01098 0.04075 0.000001000.00000 80 D34 0.00928 -0.00242 0.000001000.00000 81 D35 -0.05388 0.25308 0.000001000.00000 82 D36 -0.05558 0.20991 0.000001000.00000 83 D37 -0.06169 0.11154 0.000001000.00000 84 D38 0.01085 -0.10021 0.000001000.00000 85 D39 -0.05401 0.19882 0.000001000.00000 86 D40 -0.06334 0.15466 0.000001000.00000 87 D41 0.00920 -0.05709 0.000001000.00000 88 D42 -0.05566 0.24194 0.000001000.00000 RFO step: Lambda0=7.190001701D-07 Lambda=-1.09123759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.10367253 RMS(Int)= 0.00562705 Iteration 2 RMS(Cart)= 0.00600312 RMS(Int)= 0.00180810 Iteration 3 RMS(Cart)= 0.00003116 RMS(Int)= 0.00180782 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00180782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62483 0.00001 0.00000 0.02786 0.03043 2.65526 R2 5.94434 0.00007 0.00000 0.00989 0.00710 5.95144 R3 2.03326 0.00001 0.00000 0.00377 0.00377 2.03703 R4 2.03008 -0.00002 0.00000 -0.00294 -0.00294 2.02714 R5 2.62522 0.00042 0.00000 0.01671 0.01930 2.64453 R6 2.03305 -0.00001 0.00000 -0.00167 -0.00167 2.03138 R7 5.94706 -0.00001 0.00000 0.03196 0.03019 5.97725 R8 2.03331 0.00002 0.00000 0.00032 0.00032 2.03362 R9 2.03005 0.00000 0.00000 -0.00030 -0.00030 2.02976 R10 2.62525 -0.00027 0.00000 -0.00428 -0.00151 2.62374 R11 2.02995 0.00000 0.00000 0.00117 0.00117 2.03111 R12 2.03336 0.00000 0.00000 0.00111 0.00111 2.03446 R13 2.62561 0.00006 0.00000 -0.02173 -0.01934 2.60628 R14 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R15 2.03007 -0.00001 0.00000 -0.00121 -0.00121 2.02886 R16 2.03336 0.00001 0.00000 -0.00060 -0.00060 2.03276 A1 1.00794 -0.00018 0.00000 -0.03283 -0.03198 0.97596 A2 2.07832 0.00012 0.00000 -0.00859 -0.01199 2.06633 A3 2.07409 -0.00003 0.00000 -0.01215 -0.01139 2.06270 A4 2.45525 0.00003 0.00000 -0.06769 -0.06813 2.38712 A5 1.69271 0.00005 0.00000 0.10080 0.10088 1.79360 A6 1.98646 -0.00005 0.00000 -0.00131 -0.00061 1.98585 A7 2.10202 0.00005 0.00000 0.01065 0.01499 2.11700 A8 2.06339 -0.00001 0.00000 -0.00013 -0.00249 2.06090 A9 2.06321 -0.00003 0.00000 0.00295 0.00051 2.06371 A10 1.00801 0.00007 0.00000 0.02154 0.02019 1.02820 A11 2.07707 -0.00004 0.00000 0.05503 0.04868 2.12574 A12 2.07441 0.00000 0.00000 -0.02298 -0.02364 2.05078 A13 2.45436 -0.00004 0.00000 0.09778 0.09489 2.54925 A14 1.69452 0.00004 0.00000 -0.12571 -0.12437 1.57015 A15 1.98649 0.00000 0.00000 -0.00944 -0.00589 1.98060 A16 1.00752 -0.00013 0.00000 -0.02857 -0.02842 0.97910 A17 1.69508 -0.00002 0.00000 0.11652 0.11696 1.81205 A18 2.45319 0.00006 0.00000 -0.08756 -0.08896 2.36423 A19 2.07565 -0.00004 0.00000 0.01601 0.01622 2.09187 A20 2.07643 0.00010 0.00000 -0.02988 -0.03457 2.04186 A21 1.98678 -0.00002 0.00000 -0.00152 0.00047 1.98725 A22 2.10388 -0.00006 0.00000 -0.00561 -0.00159 2.10228 A23 2.06223 0.00006 0.00000 0.00830 0.00635 2.06858 A24 2.06273 -0.00001 0.00000 -0.00409 -0.00572 2.05702 A25 1.00824 0.00011 0.00000 0.03189 0.03156 1.03980 A26 1.69454 0.00002 0.00000 -0.09642 -0.09648 1.59806 A27 2.45531 -0.00008 0.00000 0.05400 0.05282 2.50813 A28 2.07495 0.00002 0.00000 -0.01097 -0.01081 2.06414 A29 2.07621 -0.00009 0.00000 0.02516 0.02236 2.09857 A30 1.98618 0.00004 0.00000 0.00690 0.00782 1.99401 D1 0.76298 -0.00001 0.00000 0.05581 0.05646 0.81944 D2 -2.02364 -0.00004 0.00000 0.01306 0.01263 -2.01101 D3 3.10320 -0.00004 0.00000 -0.02742 -0.02584 3.07737 D4 0.31658 -0.00007 0.00000 -0.07017 -0.06966 0.24692 D5 -0.62354 0.00003 0.00000 -0.06837 -0.06791 -0.69145 D6 2.87302 0.00000 0.00000 -0.11112 -0.11174 2.76128 D7 3.13935 0.00003 0.00000 0.13618 0.13609 -3.00775 D8 1.04836 0.00005 0.00000 0.09313 0.09368 1.14203 D9 -1.43913 0.00006 0.00000 0.18872 0.19031 -1.24882 D10 1.43148 0.00006 0.00000 0.15621 0.15442 1.58590 D11 -0.65951 0.00008 0.00000 0.11315 0.11201 -0.54750 D12 3.13619 0.00008 0.00000 0.20875 0.20864 -2.93835 D13 -1.05261 0.00001 0.00000 0.06258 0.06172 -0.99089 D14 3.13958 0.00003 0.00000 0.01952 0.01931 -3.12429 D15 0.65210 0.00004 0.00000 0.11511 0.11594 0.76804 D16 -0.76358 -0.00009 0.00000 0.03913 0.03835 -0.72523 D17 -3.10319 -0.00006 0.00000 -0.06223 -0.06551 3.11449 D18 0.62520 0.00000 0.00000 -0.10047 -0.09983 0.52537 D19 2.02307 -0.00006 0.00000 0.08126 0.08165 2.10473 D20 -0.31653 -0.00003 0.00000 -0.02010 -0.02220 -0.33873 D21 -2.87133 0.00004 0.00000 -0.05834 -0.05652 -2.92785 D22 -3.14090 -0.00003 0.00000 0.12646 0.12654 -3.01436 D23 -1.04926 -0.00003 0.00000 0.07547 0.07506 -0.97420 D24 1.43703 -0.00002 0.00000 0.16678 0.16417 1.60121 D25 -1.43460 0.00001 0.00000 0.19562 0.19855 -1.23605 D26 0.65704 0.00001 0.00000 0.14464 0.14707 0.80411 D27 -3.13985 0.00002 0.00000 0.23594 0.23618 -2.90366 D28 1.05187 0.00001 0.00000 0.07636 0.07619 1.12807 D29 -3.13968 0.00000 0.00000 0.02537 0.02472 -3.11496 D30 -0.65338 0.00002 0.00000 0.11667 0.11383 -0.53955 D31 0.76207 -0.00004 0.00000 0.04794 0.04888 0.81096 D32 -2.02513 -0.00002 0.00000 0.05311 0.05302 -1.97211 D33 -0.62623 0.00005 0.00000 -0.07963 -0.07975 -0.70599 D34 2.86974 0.00006 0.00000 -0.07446 -0.07562 2.79413 D35 3.10042 -0.00002 0.00000 -0.05087 -0.04806 3.05236 D36 0.31321 0.00000 0.00000 -0.04571 -0.04392 0.26929 D37 -0.76315 -0.00004 0.00000 0.04369 0.04344 -0.71971 D38 0.62542 0.00006 0.00000 -0.05793 -0.05801 0.56742 D39 -3.10421 0.00001 0.00000 -0.01721 -0.01873 -3.12294 D40 2.02396 -0.00005 0.00000 0.04098 0.04172 2.06567 D41 -2.87066 0.00005 0.00000 -0.06064 -0.05973 -2.93038 D42 -0.31710 0.00000 0.00000 -0.01992 -0.02045 -0.33756 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.360566 0.001800 NO RMS Displacement 0.105310 0.001200 NO Predicted change in Energy=-2.030363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.980684 0.359097 0.571651 2 6 0 -4.535366 0.872349 -0.658215 3 6 0 -3.570986 0.202120 -1.419234 4 6 0 -3.300044 0.433558 1.723656 5 6 0 -2.313045 -0.087073 0.897524 6 6 0 -1.950182 0.571435 -0.258695 7 1 0 -5.679989 0.943092 1.147753 8 1 0 -4.719250 1.910112 -0.869812 9 1 0 -2.078348 -1.134183 0.974488 10 1 0 -1.997826 1.643952 -0.269304 11 1 0 -1.197190 0.156261 -0.905028 12 1 0 -5.130127 -0.699929 0.654421 13 1 0 -3.242066 0.575102 -2.373586 14 1 0 -3.535101 -0.868654 -1.342778 15 1 0 -3.340520 1.491737 1.907660 16 1 0 -3.599006 -0.166683 2.565903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405101 0.000000 3 C 2.444486 1.399423 0.000000 4 C 2.038924 2.718799 3.163026 0.000000 5 C 2.724253 2.877417 2.652059 1.388423 0.000000 6 C 3.149366 2.633124 2.027376 2.402260 1.379183 7 H 1.077948 2.139320 3.403873 2.501085 3.529896 8 H 2.133498 1.074960 2.130167 3.304608 3.591942 9 H 3.288725 3.567748 3.121471 2.124054 1.075847 10 H 3.354921 2.680622 2.424056 2.670714 2.111231 11 H 4.066515 3.423028 2.429284 3.377702 2.133902 12 H 1.072716 2.132795 2.746754 2.403594 2.893207 13 H 3.426934 2.168750 1.076147 4.100097 3.464350 14 H 2.694832 2.121379 1.074100 3.339765 2.668941 15 H 2.399569 2.897415 3.575535 1.074820 2.137456 16 H 2.482442 3.514441 4.002264 1.076591 2.107967 6 7 8 9 10 6 C 0.000000 7 H 4.003459 0.000000 8 H 3.135803 2.434895 0.000000 9 H 2.108625 4.161359 4.432103 0.000000 10 H 1.073626 4.007191 2.799571 3.044919 0.000000 11 H 1.075692 4.992845 3.934735 2.444231 1.805100 12 H 3.544320 1.801456 3.050315 3.099093 4.019746 13 H 2.478255 4.298688 2.495128 3.935162 2.668066 14 H 2.400222 3.753094 3.057360 2.749974 3.135084 15 H 2.733695 2.520235 3.128943 3.059304 2.562259 16 H 3.352879 2.751952 4.167993 2.404383 3.725665 11 12 13 14 15 11 H 0.000000 12 H 4.316588 0.000000 13 H 2.552178 3.789368 0.000000 14 H 2.589963 2.561519 1.798018 0.000000 15 H 3.780023 3.094625 4.379382 4.021773 0.000000 16 H 4.233247 2.506481 5.007615 3.971730 1.802902 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 -0.936940 -1.277712 -0.186909 2 6 0 -1.409707 -0.039628 0.279940 3 6 0 -1.020706 1.161508 -0.323661 4 6 0 1.064738 -1.161977 0.183364 5 6 0 1.410209 0.102424 -0.274520 6 6 0 0.896636 1.229804 0.331618 7 1 0 -1.218505 -2.169246 0.349617 8 1 0 -1.832298 0.000875 1.267520 9 1 0 1.792162 0.199625 -1.275574 10 1 0 0.697443 1.194179 1.386002 11 1 0 1.153055 2.207388 -0.036746 12 1 0 -0.849931 -1.419904 -1.246593 13 1 0 -1.396898 2.112411 0.011533 14 1 0 -0.790996 1.137832 -1.372644 15 1 0 0.991327 -1.346956 1.239599 16 1 0 1.429264 -2.002729 -0.381706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610280 4.0090654 2.4598701 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 231.1827306375 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.001434 -0.000267 -0.021791 Ang= -2.50 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=4724650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616583488 A.U. after 14 cycles NFock= 14 Conv=0.14D-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 0.007982226 0.002442416 -0.012285444 2 6 -0.002276568 -0.006161718 -0.000597576 3 6 -0.009063453 0.002611516 0.012760863 4 6 -0.003360950 -0.001281664 0.003499193 5 6 -0.000268312 -0.003650243 0.001986613 6 6 0.004176864 0.001696126 -0.006874130 7 1 0.001727022 -0.000606773 -0.000517054 8 1 0.001484986 0.000956419 0.000382451 9 1 -0.000724904 -0.000142524 0.000759306 10 1 0.000457373 0.000270643 -0.002118924 11 1 0.001387649 -0.000093100 0.001701397 12 1 0.001558422 -0.001531447 0.001416077 13 1 -0.001836711 0.003883734 0.002165292 14 1 0.000491004 -0.000369693 -0.001444860 15 1 0.000023014 -0.000262545 -0.001923035 16 1 -0.001757663 0.002238855 0.001089831 ------------------------------------------------------------------- Cartesian Forces: Max 0.012760863 RMS 0.003788919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015619691 RMS 0.002940150 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.13245 0.00611 0.01361 0.01847 0.02168 Eigenvalues --- 0.02266 0.02351 0.02604 0.02810 0.03259 Eigenvalues --- 0.03528 0.03973 0.04870 0.05524 0.07254 Eigenvalues --- 0.07802 0.09449 0.09995 0.11431 0.11848 Eigenvalues --- 0.12112 0.12734 0.13998 0.15120 0.15336 Eigenvalues --- 0.16551 0.19043 0.31408 0.36027 0.36034 Eigenvalues --- 0.36041 0.36064 0.36066 0.36083 0.36092 Eigenvalues --- 0.36127 0.36370 0.36392 0.43589 0.48363 Eigenvalues --- 0.48473 0.508901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 D42 A25 D20 D17 1 0.24239 0.24146 -0.23426 0.22900 0.20661 A16 D3 A1 D36 D39 1 0.20392 0.20332 0.20204 0.20189 0.20117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03074 0.13486 0.00465 -0.13245 2 R2 -0.65825 0.15612 -0.00428 0.00611 3 R3 0.00173 0.00279 0.00121 0.01361 4 R4 0.00144 0.00187 -0.00014 0.01847 5 R5 -0.03509 -0.14305 -0.00061 0.02168 6 R6 0.00000 0.00016 -0.00032 0.02266 7 R7 0.65962 -0.02854 0.00094 0.02351 8 R8 -0.00172 -0.00111 -0.00023 0.02604 9 R9 -0.00143 -0.00722 -0.00200 0.02810 10 R10 -0.03094 0.12485 0.00080 0.03259 11 R11 -0.00143 0.00672 0.00053 0.03528 12 R12 -0.00172 -0.00106 -0.00027 0.03973 13 R13 0.03463 -0.14754 -0.00282 0.04870 14 R14 0.00000 -0.00058 0.00127 0.05524 15 R15 0.00144 -0.00801 -0.00274 0.07254 16 R16 0.00173 -0.00336 0.00166 0.07802 17 A1 0.07298 0.20204 -0.00186 0.09449 18 A2 0.00095 -0.13694 -0.00407 0.09995 19 A3 -0.01857 -0.00969 0.00140 0.11431 20 A4 -0.01625 0.01299 -0.00113 0.11848 21 A5 0.01204 0.01243 0.00307 0.12112 22 A6 -0.01618 -0.00048 -0.00309 0.12734 23 A7 0.00180 0.03416 -0.00164 0.13998 24 A8 0.00581 -0.02122 -0.00168 0.15120 25 A9 -0.00777 -0.00570 0.00043 0.15336 26 A10 -0.07126 -0.18894 -0.00551 0.16551 27 A11 0.00621 0.08161 -0.00414 0.19043 28 A12 0.00932 0.02220 0.00237 0.31408 29 A13 0.01832 0.00064 -0.00071 0.36027 30 A14 -0.00688 -0.02964 -0.00052 0.36034 31 A15 0.01553 0.02347 0.00031 0.36041 32 A16 -0.07395 0.20392 -0.00010 0.36064 33 A17 -0.01102 -0.01220 0.00018 0.36066 34 A18 0.01604 0.01929 -0.00102 0.36083 35 A19 0.01921 -0.03324 -0.00125 0.36092 36 A20 -0.00144 -0.06670 0.00128 0.36127 37 A21 0.01573 -0.01892 -0.00024 0.36370 38 A22 -0.00218 0.02114 0.00053 0.36392 39 A23 -0.00737 -0.00368 0.00361 0.43589 40 A24 0.00991 -0.00418 0.01697 0.48363 41 A25 0.07421 -0.23426 0.01360 0.48473 42 A26 0.00692 -0.03142 -0.01002 0.50890 43 A27 -0.01882 -0.00684 0.000001000.00000 44 A28 -0.01066 0.00281 0.000001000.00000 45 A29 -0.00521 0.11078 0.000001000.00000 46 A30 -0.01554 0.03336 0.000001000.00000 47 D1 0.06141 0.09930 0.000001000.00000 48 D2 0.06339 0.07430 0.000001000.00000 49 D3 0.05175 0.20332 0.000001000.00000 50 D4 0.05373 0.17832 0.000001000.00000 51 D5 -0.01003 -0.04086 0.000001000.00000 52 D6 -0.00805 -0.06586 0.000001000.00000 53 D7 -0.00546 0.15183 0.000001000.00000 54 D8 0.03719 0.04797 0.000001000.00000 55 D9 0.08649 0.04651 0.000001000.00000 56 D10 -0.08826 0.17275 0.000001000.00000 57 D11 -0.04561 0.06889 0.000001000.00000 58 D12 0.00370 0.06743 0.000001000.00000 59 D13 -0.04093 0.11751 0.000001000.00000 60 D14 0.00172 0.01365 0.000001000.00000 61 D15 0.05102 0.01219 0.000001000.00000 62 D16 0.06043 0.14466 0.000001000.00000 63 D17 0.05733 0.20661 0.000001000.00000 64 D18 -0.00997 -0.05580 0.000001000.00000 65 D19 0.06079 0.16705 0.000001000.00000 66 D20 0.05769 0.22900 0.000001000.00000 67 D21 -0.00961 -0.03341 0.000001000.00000 68 D22 0.00647 0.07436 0.000001000.00000 69 D23 0.04138 0.02868 0.000001000.00000 70 D24 0.08861 -0.00685 0.000001000.00000 71 D25 -0.08696 -0.04052 0.000001000.00000 72 D26 -0.05206 -0.08620 0.000001000.00000 73 D27 -0.00482 -0.12172 0.000001000.00000 74 D28 -0.03752 -0.04736 0.000001000.00000 75 D29 -0.00261 -0.09304 0.000001000.00000 76 D30 0.04463 -0.12857 0.000001000.00000 77 D31 -0.06165 0.16491 0.000001000.00000 78 D32 -0.06475 0.12441 0.000001000.00000 79 D33 0.01195 0.03339 0.000001000.00000 80 D34 0.00885 -0.00711 0.000001000.00000 81 D35 -0.05024 0.24239 0.000001000.00000 82 D36 -0.05334 0.20189 0.000001000.00000 83 D37 -0.06178 0.11567 0.000001000.00000 84 D38 0.01016 -0.10087 0.000001000.00000 85 D39 -0.05715 0.20117 0.000001000.00000 86 D40 -0.06214 0.15596 0.000001000.00000 87 D41 0.00980 -0.06058 0.000001000.00000 88 D42 -0.05752 0.24146 0.000001000.00000 RFO step: Lambda0=1.632113574D-04 Lambda=-4.25614794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06549017 RMS(Int)= 0.00206075 Iteration 2 RMS(Cart)= 0.00212860 RMS(Int)= 0.00069270 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00069269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65526 -0.01310 0.00000 -0.03123 -0.03024 2.62502 R2 5.95144 -0.00047 0.00000 -0.00629 -0.00737 5.94407 R3 2.03703 -0.00173 0.00000 -0.00397 -0.00397 2.03305 R4 2.02714 0.00140 0.00000 0.00302 0.00302 2.03016 R5 2.64453 -0.01562 0.00000 -0.02262 -0.02167 2.62286 R6 2.03138 0.00059 0.00000 0.00160 0.00160 2.03298 R7 5.97725 -0.00224 0.00000 -0.03069 -0.03134 5.94592 R8 2.03362 -0.00114 0.00000 -0.00121 -0.00121 2.03241 R9 2.02976 0.00028 0.00000 0.00064 0.00064 2.03039 R10 2.62374 0.00732 0.00000 0.00453 0.00552 2.62926 R11 2.03111 -0.00059 0.00000 -0.00142 -0.00142 2.02970 R12 2.03446 0.00009 0.00000 -0.00045 -0.00045 2.03401 R13 2.60628 0.00915 0.00000 0.02051 0.02148 2.62776 R14 2.03306 0.00003 0.00000 0.00011 0.00011 2.03316 R15 2.02886 0.00027 0.00000 0.00099 0.00099 2.02985 R16 2.03276 -0.00001 0.00000 0.00062 0.00062 2.03338 A1 0.97596 0.00488 0.00000 0.02314 0.02371 0.99968 A2 2.06633 -0.00429 0.00000 0.00027 -0.00095 2.06537 A3 2.06270 0.00218 0.00000 0.01528 0.01581 2.07851 A4 2.38712 -0.00121 0.00000 0.03902 0.03899 2.42611 A5 1.79360 -0.00136 0.00000 -0.06251 -0.06268 1.73092 A6 1.98585 0.00148 0.00000 0.00232 0.00234 1.98819 A7 2.11700 -0.00310 0.00000 -0.02124 -0.01969 2.09731 A8 2.06090 0.00123 0.00000 0.00659 0.00556 2.06646 A9 2.06371 0.00128 0.00000 0.00387 0.00277 2.06648 A10 1.02820 0.00073 0.00000 -0.00546 -0.00596 1.02224 A11 2.12574 -0.00149 0.00000 -0.03016 -0.03248 2.09326 A12 2.05078 0.00112 0.00000 0.01365 0.01293 2.06371 A13 2.54925 -0.00062 0.00000 -0.05852 -0.05944 2.48981 A14 1.57015 0.00024 0.00000 0.07748 0.07819 1.64834 A15 1.98060 0.00043 0.00000 0.00233 0.00378 1.98438 A16 0.97910 0.00314 0.00000 0.01892 0.01885 0.99795 A17 1.81205 -0.00187 0.00000 -0.07490 -0.07469 1.73736 A18 2.36423 0.00044 0.00000 0.05676 0.05605 2.42028 A19 2.09187 -0.00077 0.00000 -0.00973 -0.00958 2.08229 A20 2.04186 -0.00064 0.00000 0.02381 0.02204 2.06390 A21 1.98725 0.00062 0.00000 -0.00079 -0.00014 1.98711 A22 2.10228 0.00284 0.00000 0.00316 0.00467 2.10695 A23 2.06858 -0.00243 0.00000 -0.00765 -0.00841 2.06017 A24 2.05702 -0.00001 0.00000 0.00439 0.00381 2.06083 A25 1.03980 -0.00290 0.00000 -0.01938 -0.01923 1.02057 A26 1.59806 0.00117 0.00000 0.05952 0.05940 1.65745 A27 2.50813 0.00115 0.00000 -0.02722 -0.02746 2.48067 A28 2.06414 -0.00036 0.00000 0.00602 0.00607 2.07021 A29 2.09857 0.00235 0.00000 -0.00711 -0.00805 2.09051 A30 1.99401 -0.00168 0.00000 -0.01130 -0.01101 1.98299 D1 0.81944 -0.00086 0.00000 -0.04268 -0.04245 0.77699 D2 -2.01101 0.00102 0.00000 -0.00433 -0.00451 -2.01552 D3 3.07737 0.00022 0.00000 0.00798 0.00838 3.08575 D4 0.24692 0.00210 0.00000 0.04633 0.04633 0.29325 D5 -0.69145 -0.00031 0.00000 0.03847 0.03873 -0.65273 D6 2.76128 0.00157 0.00000 0.07682 0.07667 2.83796 D7 -3.00775 -0.00274 0.00000 -0.09269 -0.09260 -3.10035 D8 1.14203 -0.00250 0.00000 -0.06622 -0.06596 1.07608 D9 -1.24882 -0.00278 0.00000 -0.12041 -0.11978 -1.36860 D10 1.58590 -0.00154 0.00000 -0.09441 -0.09493 1.49097 D11 -0.54750 -0.00130 0.00000 -0.06793 -0.06829 -0.61578 D12 -2.93835 -0.00158 0.00000 -0.12213 -0.12211 -3.06046 D13 -0.99089 0.00041 0.00000 -0.03577 -0.03618 -1.02707 D14 -3.12429 0.00065 0.00000 -0.00930 -0.00953 -3.13382 D15 0.76804 0.00037 0.00000 -0.06349 -0.06335 0.70469 D16 -0.72523 0.00228 0.00000 -0.01823 -0.01862 -0.74386 D17 3.11449 0.00255 0.00000 0.04694 0.04557 -3.12312 D18 0.52537 0.00225 0.00000 0.07412 0.07441 0.59978 D19 2.10473 0.00038 0.00000 -0.05618 -0.05609 2.04864 D20 -0.33873 0.00065 0.00000 0.00899 0.00811 -0.33062 D21 -2.92785 0.00035 0.00000 0.03617 0.03694 -2.89091 D22 -3.01436 0.00077 0.00000 -0.07390 -0.07368 -3.08804 D23 -0.97420 0.00081 0.00000 -0.03978 -0.03987 -1.01408 D24 1.60121 -0.00100 0.00000 -0.09588 -0.09668 1.50453 D25 -1.23605 -0.00073 0.00000 -0.11852 -0.11730 -1.35334 D26 0.80411 -0.00069 0.00000 -0.08440 -0.08349 0.72062 D27 -2.90366 -0.00249 0.00000 -0.14051 -0.14029 -3.04396 D28 1.12807 -0.00016 0.00000 -0.03728 -0.03746 1.09061 D29 -3.11496 -0.00012 0.00000 -0.00316 -0.00365 -3.11861 D30 -0.53955 -0.00193 0.00000 -0.05926 -0.06046 -0.60001 D31 0.81096 0.00100 0.00000 -0.03588 -0.03544 0.77552 D32 -1.97211 -0.00020 0.00000 -0.03643 -0.03637 -2.00849 D33 -0.70599 0.00106 0.00000 0.04689 0.04694 -0.65905 D34 2.79413 -0.00014 0.00000 0.04635 0.04600 2.84013 D35 3.05236 0.00219 0.00000 0.02423 0.02526 3.07762 D36 0.26929 0.00099 0.00000 0.02369 0.02432 0.29361 D37 -0.71971 -0.00033 0.00000 -0.02295 -0.02302 -0.74273 D38 0.56742 -0.00058 0.00000 0.03986 0.03987 0.60729 D39 -3.12294 -0.00050 0.00000 0.01182 0.01133 -3.11161 D40 2.06567 0.00037 0.00000 -0.02482 -0.02453 2.04115 D41 -2.93038 0.00012 0.00000 0.03799 0.03836 -2.89202 D42 -0.33756 0.00020 0.00000 0.00995 0.00983 -0.32773 Item Value Threshold Converged? Maximum Force 0.015620 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.227244 0.001800 NO RMS Displacement 0.065683 0.001200 NO Predicted change in Energy=-2.463958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.965085 0.309044 0.559158 2 6 0 -4.554284 0.872376 -0.642297 3 6 0 -3.580744 0.247192 -1.408972 4 6 0 -3.311677 0.474459 1.717696 5 6 0 -2.325483 -0.090229 0.914958 6 6 0 -1.938950 0.522149 -0.272143 7 1 0 -5.683121 0.844487 1.155119 8 1 0 -4.741835 1.918767 -0.807382 9 1 0 -2.112163 -1.137658 1.037253 10 1 0 -1.930607 1.595269 -0.318437 11 1 0 -1.194470 0.057996 -0.895140 12 1 0 -5.047346 -0.759505 0.633903 13 1 0 -3.253239 0.695355 -2.330170 14 1 0 -3.552034 -0.826831 -1.417131 15 1 0 -3.356102 1.542420 1.823090 16 1 0 -3.622589 -0.062999 2.596903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389098 0.000000 3 C 2.407024 1.387958 0.000000 4 C 2.025668 2.696660 3.146443 0.000000 5 C 2.693235 2.884303 2.662740 1.391344 0.000000 6 C 3.145468 2.664515 2.015804 2.417873 1.390548 7 H 1.075846 2.122677 3.369172 2.465190 3.493581 8 H 2.123318 1.075808 2.122312 3.241511 3.583473 9 H 3.234299 3.581212 3.171523 2.121499 1.075904 10 H 3.410661 2.740645 2.393644 2.703592 2.125581 11 H 4.049141 3.466337 2.448289 3.388646 2.139537 12 H 1.074314 2.129514 2.708819 2.389522 2.816995 13 H 3.380514 2.138451 1.075507 4.054310 3.465362 14 H 2.681911 2.119475 1.074437 3.402685 2.735992 15 H 2.389052 2.821831 3.489170 1.074069 2.133640 16 H 2.468424 3.497914 4.018085 1.076352 2.124185 6 7 8 9 10 6 C 0.000000 7 H 4.019925 0.000000 8 H 3.176977 2.427243 0.000000 9 H 2.121198 4.085895 4.433913 0.000000 10 H 1.074150 4.100781 2.871710 3.056101 0.000000 11 H 1.076018 4.997011 4.006740 2.450692 1.799359 12 H 3.482194 1.802405 3.056759 2.986803 4.020693 13 H 2.448026 4.251331 2.455919 4.000191 2.570267 14 H 2.394323 3.735145 3.053805 2.862489 3.114920 15 H 2.727503 2.519586 2.996878 3.057408 2.573124 16 H 3.377642 2.673587 4.095030 2.422558 3.756576 11 12 13 14 15 11 H 0.000000 12 H 4.225036 0.000000 13 H 2.589221 3.757814 0.000000 14 H 2.571673 2.539140 1.799991 0.000000 15 H 3.776896 3.094080 4.240009 4.018803 0.000000 16 H 4.254970 2.523573 4.998757 4.086672 1.801992 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 -0.977827 -1.213839 -0.230868 2 6 0 -1.415494 0.002211 0.278313 3 6 0 -0.975362 1.192608 -0.283529 4 6 0 0.994677 -1.206396 0.230116 5 6 0 1.415514 0.020518 -0.273290 6 6 0 0.959228 1.210648 0.282603 7 1 0 -1.295971 -2.117015 0.259541 8 1 0 -1.815351 0.024700 1.276797 9 1 0 1.811884 0.047849 -1.273147 10 1 0 0.781468 1.249076 1.341245 11 1 0 1.272779 2.150886 -0.136268 12 1 0 -0.844168 -1.318178 -1.291716 13 1 0 -1.303212 2.132163 0.124472 14 1 0 -0.798661 1.220036 -1.342981 15 1 0 0.861730 -1.322278 1.289606 16 1 0 1.325087 -2.101735 -0.267610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921592 4.0264063 2.4691283 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 231.6863761202 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.001672 0.000858 0.021891 Ang= 2.52 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=4724663. 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) = -231.619006989 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001290022 0.000236775 -0.000104868 2 6 -0.000195822 0.000323628 0.000706161 3 6 0.001512060 -0.001430387 -0.000481844 4 6 0.002089901 -0.000572049 -0.000956455 5 6 -0.000960868 0.000507199 -0.000048359 6 6 -0.001347183 0.000403444 0.000328282 7 1 -0.000198863 -0.000714346 0.000883407 8 1 0.000309598 0.000017630 0.000233753 9 1 -0.000073516 -0.000052216 -0.000145831 10 1 0.000256208 0.000165825 -0.000138893 11 1 0.000129783 -0.000915801 0.001128077 12 1 0.000444773 0.000106540 -0.000124120 13 1 -0.000781578 0.001041388 -0.000014040 14 1 0.000500323 0.000009650 -0.000669694 15 1 0.000210863 0.000111544 -0.000669142 16 1 -0.000605656 0.000761177 0.000073566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089901 RMS 0.000701810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929094 RMS 0.000455218 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 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 --- -0.13291 0.00416 0.01298 0.01869 0.02173 Eigenvalues --- 0.02271 0.02379 0.02605 0.02848 0.03229 Eigenvalues --- 0.03546 0.03997 0.04787 0.05699 0.07061 Eigenvalues --- 0.08036 0.09127 0.09918 0.11393 0.11862 Eigenvalues --- 0.12240 0.12654 0.13945 0.15084 0.15188 Eigenvalues --- 0.16763 0.18919 0.31465 0.36027 0.36035 Eigenvalues --- 0.36041 0.36064 0.36066 0.36086 0.36092 Eigenvalues --- 0.36130 0.36370 0.36392 0.43601 0.47765 Eigenvalues --- 0.48956 0.511271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 D42 D20 A25 D3 1 0.24648 0.24208 0.23894 -0.23287 0.22514 D17 A1 A16 D36 A10 1 0.20272 0.20059 0.19878 0.19756 -0.19503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03192 0.13325 -0.00058 -0.13291 2 R2 -0.65881 0.11915 -0.00230 0.00416 3 R3 0.00172 0.00282 0.00018 0.01298 4 R4 0.00143 0.00211 -0.00023 0.01869 5 R5 -0.03333 -0.14374 -0.00004 0.02173 6 R6 0.00000 -0.00007 -0.00020 0.02271 7 R7 0.65889 -0.03431 -0.00004 0.02379 8 R8 -0.00172 -0.00144 0.00003 0.02605 9 R9 -0.00143 -0.00699 -0.00014 0.02848 10 R10 -0.03173 0.12719 0.00003 0.03229 11 R11 -0.00143 0.00663 0.00009 0.03546 12 R12 -0.00172 -0.00070 0.00006 0.03997 13 R13 0.03305 -0.14475 -0.00016 0.04787 14 R14 0.00000 -0.00090 -0.00024 0.05699 15 R15 0.00143 -0.00788 -0.00027 0.07061 16 R16 0.00172 -0.00279 -0.00001 0.08036 17 A1 0.07353 0.20059 0.00011 0.09127 18 A2 -0.00131 -0.14885 -0.00004 0.09918 19 A3 -0.01585 -0.00064 0.00011 0.11393 20 A4 -0.01677 0.03041 0.00001 0.11862 21 A5 0.00978 0.00529 -0.00050 0.12240 22 A6 -0.01577 0.00295 -0.00010 0.12654 23 A7 0.00064 0.03368 0.00057 0.13945 24 A8 0.00792 -0.01773 0.00018 0.15084 25 A9 -0.00866 -0.00341 0.00014 0.15188 26 A10 -0.07329 -0.19503 0.00089 0.16763 27 A11 0.00426 0.07717 -0.00046 0.18919 28 A12 0.01278 0.03341 0.00058 0.31465 29 A13 0.01789 0.00142 -0.00001 0.36027 30 A14 -0.00844 -0.03456 0.00012 0.36035 31 A15 0.01568 0.02730 0.00013 0.36041 32 A16 -0.07344 0.19878 0.00007 0.36064 33 A17 -0.00935 -0.01604 0.00000 0.36066 34 A18 0.01635 0.02647 0.00031 0.36086 35 A19 0.01632 -0.02516 0.00003 0.36092 36 A20 0.00067 -0.07772 -0.00015 0.36130 37 A21 0.01577 -0.01521 0.00005 0.36370 38 A22 -0.00071 0.02339 -0.00004 0.36392 39 A23 -0.00826 -0.00383 0.00020 0.43601 40 A24 0.00908 -0.00359 -0.00013 0.47765 41 A25 0.07333 -0.23287 -0.00310 0.48956 42 A26 0.00792 -0.03337 0.00068 0.51127 43 A27 -0.01749 -0.00315 0.000001000.00000 44 A28 -0.01329 0.01118 0.000001000.00000 45 A29 -0.00347 0.10689 0.000001000.00000 46 A30 -0.01566 0.03343 0.000001000.00000 47 D1 0.06190 0.10344 0.000001000.00000 48 D2 0.06394 0.06441 0.000001000.00000 49 D3 0.05295 0.22514 0.000001000.00000 50 D4 0.05499 0.18611 0.000001000.00000 51 D5 -0.01093 -0.03523 0.000001000.00000 52 D6 -0.00889 -0.07427 0.000001000.00000 53 D7 -0.00219 0.14299 0.000001000.00000 54 D8 0.03833 0.04615 0.000001000.00000 55 D9 0.08744 0.04370 0.000001000.00000 56 D10 -0.08808 0.18074 0.000001000.00000 57 D11 -0.04755 0.08389 0.000001000.00000 58 D12 0.00155 0.08145 0.000001000.00000 59 D13 -0.03994 0.10494 0.000001000.00000 60 D14 0.00059 0.00810 0.000001000.00000 61 D15 0.04969 0.00565 0.000001000.00000 62 D16 0.06140 0.14485 0.000001000.00000 63 D17 0.05555 0.20272 0.000001000.00000 64 D18 -0.01045 -0.06238 0.000001000.00000 65 D19 0.06263 0.18107 0.000001000.00000 66 D20 0.05678 0.23894 0.000001000.00000 67 D21 -0.00922 -0.02616 0.000001000.00000 68 D22 0.00228 0.07537 0.000001000.00000 69 D23 0.03987 0.02304 0.000001000.00000 70 D24 0.08800 0.00095 0.000001000.00000 71 D25 -0.08765 -0.03362 0.000001000.00000 72 D26 -0.05005 -0.08594 0.000001000.00000 73 D27 -0.00192 -0.10803 0.000001000.00000 74 D28 -0.03855 -0.04060 0.000001000.00000 75 D29 -0.00096 -0.09293 0.000001000.00000 76 D30 0.04717 -0.11502 0.000001000.00000 77 D31 -0.06133 0.15639 0.000001000.00000 78 D32 -0.06347 0.10748 0.000001000.00000 79 D33 0.01135 0.02966 0.000001000.00000 80 D34 0.00921 -0.01925 0.000001000.00000 81 D35 -0.05251 0.24648 0.000001000.00000 82 D36 -0.05465 0.19756 0.000001000.00000 83 D37 -0.06097 0.11390 0.000001000.00000 84 D38 0.01091 -0.10230 0.000001000.00000 85 D39 -0.05516 0.19319 0.000001000.00000 86 D40 -0.06228 0.16279 0.000001000.00000 87 D41 0.00960 -0.05341 0.000001000.00000 88 D42 -0.05647 0.24208 0.000001000.00000 RFO step: Lambda0=2.516592945D-06 Lambda=-1.06015953D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06018414 RMS(Int)= 0.00201443 Iteration 2 RMS(Cart)= 0.00204906 RMS(Int)= 0.00071472 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00071470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62502 0.00097 0.00000 0.00500 0.00575 2.63077 R2 5.94407 -0.00017 0.00000 0.00463 0.00360 5.94767 R3 2.03305 0.00027 0.00000 0.00165 0.00165 2.03470 R4 2.03016 -0.00015 0.00000 -0.00120 -0.00120 2.02896 R5 2.62286 0.00170 0.00000 0.01071 0.01172 2.63458 R6 2.03298 -0.00007 0.00000 -0.00044 -0.00044 2.03255 R7 5.94592 -0.00036 0.00000 0.01204 0.01151 5.95743 R8 2.03241 0.00021 0.00000 0.00236 0.00236 2.03477 R9 2.03039 0.00001 0.00000 -0.00100 -0.00100 2.02939 R10 2.62926 -0.00193 0.00000 -0.01296 -0.01196 2.61730 R11 2.02970 0.00004 0.00000 0.00045 0.00045 2.03015 R12 2.03401 -0.00015 0.00000 -0.00185 -0.00185 2.03216 R13 2.62776 -0.00161 0.00000 -0.01147 -0.01070 2.61705 R14 2.03316 0.00002 0.00000 -0.00019 -0.00019 2.03298 R15 2.02985 0.00017 0.00000 0.00099 0.00099 2.03084 R16 2.03338 -0.00017 0.00000 -0.00114 -0.00114 2.03224 A1 0.99968 -0.00054 0.00000 0.00683 0.00691 1.00659 A2 2.06537 0.00055 0.00000 0.02437 0.02329 2.08867 A3 2.07851 -0.00013 0.00000 -0.00775 -0.00803 2.07049 A4 2.42611 0.00026 0.00000 0.04085 0.04030 2.46641 A5 1.73092 -0.00009 0.00000 -0.05554 -0.05539 1.67553 A6 1.98819 -0.00019 0.00000 -0.00243 -0.00196 1.98623 A7 2.09731 0.00067 0.00000 0.01868 0.02028 2.11759 A8 2.06646 -0.00034 0.00000 -0.01090 -0.01155 2.05491 A9 2.06648 -0.00025 0.00000 -0.00903 -0.00975 2.05673 A10 1.02224 -0.00027 0.00000 -0.02917 -0.02973 0.99251 A11 2.09326 0.00000 0.00000 -0.02759 -0.03052 2.06274 A12 2.06371 0.00026 0.00000 0.02380 0.02423 2.08794 A13 2.48981 -0.00050 0.00000 -0.05612 -0.05732 2.43249 A14 1.64834 0.00075 0.00000 0.06996 0.07020 1.71854 A15 1.98438 -0.00022 0.00000 0.00648 0.00786 1.99225 A16 0.99795 -0.00009 0.00000 0.01123 0.01174 1.00969 A17 1.73736 -0.00043 0.00000 -0.05951 -0.05957 1.67779 A18 2.42028 0.00032 0.00000 0.04371 0.04351 2.46379 A19 2.08229 -0.00005 0.00000 -0.01108 -0.01112 2.07117 A20 2.06390 0.00009 0.00000 0.01170 0.01055 2.07445 A21 1.98711 0.00010 0.00000 0.00692 0.00752 1.99463 A22 2.10695 -0.00032 0.00000 -0.00878 -0.00742 2.09953 A23 2.06017 0.00019 0.00000 0.00532 0.00470 2.06487 A24 2.06083 0.00011 0.00000 0.00513 0.00450 2.06532 A25 1.02057 0.00025 0.00000 -0.02114 -0.02226 0.99831 A26 1.65745 0.00021 0.00000 0.05198 0.05211 1.70957 A27 2.48067 -0.00022 0.00000 -0.03222 -0.03308 2.44759 A28 2.07021 0.00016 0.00000 0.00678 0.00693 2.07714 A29 2.09051 -0.00045 0.00000 -0.02733 -0.02827 2.06225 A30 1.98299 0.00014 0.00000 0.00989 0.01006 1.99305 D1 0.77699 0.00019 0.00000 -0.01210 -0.01173 0.76525 D2 -2.01552 0.00002 0.00000 -0.00621 -0.00635 -2.02186 D3 3.08575 0.00021 0.00000 0.02859 0.02938 3.11513 D4 0.29325 0.00004 0.00000 0.03448 0.03477 0.32801 D5 -0.65273 0.00056 0.00000 0.05313 0.05315 -0.59957 D6 2.83796 0.00040 0.00000 0.05901 0.05854 2.89649 D7 -3.10035 -0.00006 0.00000 -0.05172 -0.05171 3.13112 D8 1.07608 -0.00005 0.00000 -0.03104 -0.03079 1.04528 D9 -1.36860 -0.00043 0.00000 -0.10980 -0.10929 -1.47789 D10 1.49097 -0.00023 0.00000 -0.07753 -0.07813 1.41284 D11 -0.61578 -0.00021 0.00000 -0.05685 -0.05721 -0.67300 D12 -3.06046 -0.00059 0.00000 -0.13561 -0.13570 3.08702 D13 -1.02707 -0.00007 0.00000 -0.02639 -0.02639 -1.05346 D14 -3.13382 -0.00005 0.00000 -0.00570 -0.00547 -3.13930 D15 0.70469 -0.00043 0.00000 -0.08446 -0.08397 0.62072 D16 -0.74386 -0.00063 0.00000 -0.03369 -0.03372 -0.77757 D17 -3.12312 0.00001 0.00000 0.03085 0.02909 -3.09403 D18 0.59978 0.00002 0.00000 0.02346 0.02361 0.62339 D19 2.04864 -0.00048 0.00000 -0.03994 -0.03946 2.00919 D20 -0.33062 0.00016 0.00000 0.02460 0.02335 -0.30727 D21 -2.89091 0.00017 0.00000 0.01721 0.01787 -2.87304 D22 -3.08804 -0.00055 0.00000 -0.08337 -0.08393 3.11121 D23 -1.01408 -0.00032 0.00000 -0.06020 -0.06073 -1.07481 D24 1.50453 -0.00043 0.00000 -0.09165 -0.09279 1.41174 D25 -1.35334 -0.00067 0.00000 -0.14339 -0.14217 -1.49551 D26 0.72062 -0.00044 0.00000 -0.12022 -0.11897 0.60165 D27 -3.04396 -0.00056 0.00000 -0.15167 -0.15103 3.08820 D28 1.09061 -0.00043 0.00000 -0.07345 -0.07351 1.01710 D29 -3.11861 -0.00020 0.00000 -0.05028 -0.05031 3.11426 D30 -0.60001 -0.00031 0.00000 -0.08173 -0.08237 -0.68238 D31 0.77552 -0.00021 0.00000 -0.01133 -0.01118 0.76435 D32 -2.00849 -0.00019 0.00000 -0.01767 -0.01773 -2.02622 D33 -0.65905 0.00040 0.00000 0.05408 0.05385 -0.60519 D34 2.84013 0.00041 0.00000 0.04773 0.04729 2.88742 D35 3.07762 0.00013 0.00000 0.03817 0.03873 3.11634 D36 0.29361 0.00015 0.00000 0.03183 0.03217 0.32578 D37 -0.74273 -0.00013 0.00000 -0.03549 -0.03525 -0.77798 D38 0.60729 0.00021 0.00000 0.01561 0.01547 0.62276 D39 -3.11161 -0.00004 0.00000 -0.00114 -0.00185 -3.11345 D40 2.04115 -0.00013 0.00000 -0.02911 -0.02865 2.01249 D41 -2.89202 0.00021 0.00000 0.02199 0.02207 -2.86995 D42 -0.32773 -0.00004 0.00000 0.00524 0.00475 -0.32298 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.205467 0.001800 NO RMS Displacement 0.060508 0.001200 NO Predicted change in Energy=-6.185225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.962468 0.267005 0.569903 2 6 0 -4.560150 0.861068 -0.623114 3 6 0 -3.582904 0.279019 -1.429276 4 6 0 -3.313828 0.520627 1.702448 5 6 0 -2.346058 -0.093301 0.924768 6 6 0 -1.935654 0.484671 -0.264946 7 1 0 -5.701906 0.752123 1.184081 8 1 0 -4.757207 1.910668 -0.751076 9 1 0 -2.163794 -1.143296 1.071904 10 1 0 -1.876280 1.555676 -0.330865 11 1 0 -1.201376 -0.034567 -0.854644 12 1 0 -4.985909 -0.804810 0.628612 13 1 0 -3.278224 0.804083 -2.318592 14 1 0 -3.529448 -0.790480 -1.510495 15 1 0 -3.342311 1.593982 1.737573 16 1 0 -3.632214 0.039824 2.610128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392142 0.000000 3 C 2.429004 1.394162 0.000000 4 C 2.016184 2.660349 3.152534 0.000000 5 C 2.664836 2.865129 2.685133 1.385017 0.000000 6 C 3.147372 2.675432 2.027656 2.402352 1.384884 7 H 1.076719 2.140428 3.397593 2.454630 3.470404 8 H 2.118666 1.075577 2.121608 3.167860 3.554995 9 H 3.173883 3.554305 3.208232 2.118680 1.075805 10 H 3.463613 2.787660 2.397692 2.696708 2.125190 11 H 4.033124 3.483838 2.469861 3.362947 2.116614 12 H 1.073678 2.126791 2.716250 2.388674 2.750049 13 H 3.386522 2.126317 1.076756 4.031175 3.491936 14 H 2.738591 2.139486 1.073909 3.476852 2.795886 15 H 2.397755 2.755566 3.437434 1.074307 2.121343 16 H 2.446162 3.462566 4.046781 1.075372 2.124231 6 7 8 9 10 6 C 0.000000 7 H 4.044238 0.000000 8 H 3.198585 2.445305 0.000000 9 H 2.118842 4.015400 4.401788 0.000000 10 H 1.074673 4.192395 2.932974 3.055303 0.000000 11 H 1.075414 5.003004 4.054454 2.422213 1.805190 12 H 3.430053 1.801455 3.054450 2.876702 4.020235 13 H 2.474263 4.259771 2.422607 4.065674 2.545859 14 H 2.391146 3.789452 3.062729 2.942495 3.103054 15 H 2.686883 2.565691 2.880208 3.053638 2.535578 16 H 3.367826 2.612395 4.007912 2.433550 3.745738 11 12 13 14 15 11 H 0.000000 12 H 4.137150 0.000000 13 H 2.675776 3.767059 0.000000 14 H 2.534061 2.587907 1.805205 0.000000 15 H 3.735688 3.112140 4.132859 4.033687 0.000000 16 H 4.233102 2.544073 5.000168 4.204700 1.805769 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 -0.944127 -1.232902 -0.267038 2 6 0 -1.404721 -0.036820 0.276380 3 6 0 -1.012244 1.195049 -0.245297 4 6 0 0.998555 -1.177729 0.269562 5 6 0 1.404656 0.025801 -0.282588 6 6 0 0.954744 1.224109 0.246129 7 1 0 -1.245022 -2.168742 0.172267 8 1 0 -1.786598 -0.057946 1.281661 9 1 0 1.785978 0.022722 -1.288541 10 1 0 0.810914 1.303878 1.308143 11 1 0 1.270691 2.137404 -0.225660 12 1 0 -0.775691 -1.285656 -1.326109 13 1 0 -1.363497 2.088815 0.241744 14 1 0 -0.864494 1.300630 -1.303741 15 1 0 0.843264 -1.231388 1.331231 16 1 0 1.343281 -2.094759 -0.173886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804216 4.0477646 2.4757614 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 231.8360386545 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000473 -0.001606 -0.007899 Ang= -0.93 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=4724663. 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) = -231.619017319 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003625249 0.000271227 -0.002319632 2 6 -0.000391866 -0.002223025 -0.001972961 3 6 -0.003892776 0.003418857 0.004817735 4 6 -0.003167744 -0.000164770 0.002483970 5 6 0.001889481 -0.001610695 0.000489784 6 6 0.003061465 0.000016866 -0.001810903 7 1 0.000584946 0.000579902 -0.001266381 8 1 -0.000304902 0.000231022 -0.000624109 9 1 0.000330736 0.000095776 0.000192989 10 1 0.000026851 -0.000515849 -0.000240163 11 1 -0.000040009 0.000907600 -0.001981832 12 1 -0.000750439 -0.000512344 -0.000006999 13 1 0.000825707 -0.000994415 0.000456896 14 1 -0.001026935 0.000035644 0.000196069 15 1 -0.000467835 -0.000187333 0.000764444 16 1 -0.000301928 0.000651536 0.000821094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817735 RMS 0.001625352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006626758 RMS 0.001293689 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 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 --- -0.12689 0.00738 0.00858 0.01911 0.02143 Eigenvalues --- 0.02233 0.02291 0.02431 0.02999 0.03191 Eigenvalues --- 0.03469 0.04047 0.04626 0.05412 0.07030 Eigenvalues --- 0.08005 0.09088 0.09915 0.11510 0.11925 Eigenvalues --- 0.12278 0.12678 0.14021 0.15110 0.15220 Eigenvalues --- 0.16814 0.18450 0.31471 0.36024 0.36036 Eigenvalues --- 0.36045 0.36065 0.36066 0.36094 0.36103 Eigenvalues --- 0.36130 0.36370 0.36395 0.43595 0.47482 Eigenvalues --- 0.49896 0.514731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 D20 A25 D3 D42 1 0.26531 0.24801 -0.24407 0.24370 0.23743 A10 D17 A16 D36 D4 1 -0.20597 0.20281 0.19800 0.19636 0.19622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03295 0.13943 0.00075 -0.12689 2 R2 -0.65846 0.11763 0.00104 0.00738 3 R3 0.00173 0.00348 0.00054 0.00858 4 R4 0.00143 0.00191 -0.00033 0.01911 5 R5 -0.03243 -0.13467 0.00043 0.02143 6 R6 0.00000 -0.00090 -0.00060 0.02233 7 R7 0.65929 -0.04091 0.00055 0.02291 8 R8 -0.00172 -0.00084 0.00036 0.02431 9 R9 -0.00143 -0.00709 -0.00113 0.02999 10 R10 -0.03317 0.12369 -0.00001 0.03191 11 R11 -0.00143 0.00636 0.00006 0.03469 12 R12 -0.00172 -0.00074 -0.00077 0.04047 13 R13 0.03279 -0.14726 0.00021 0.04626 14 R14 0.00000 -0.00091 0.00070 0.05412 15 R15 0.00143 -0.00738 -0.00011 0.07030 16 R16 0.00173 -0.00312 0.00009 0.08005 17 A1 0.07299 0.19571 0.00040 0.09088 18 A2 -0.00269 -0.13227 0.00015 0.09915 19 A3 -0.01349 -0.00382 -0.00002 0.11510 20 A4 -0.01712 0.04173 -0.00034 0.11925 21 A5 0.00833 -0.00448 0.00143 0.12278 22 A6 -0.01564 -0.00098 -0.00055 0.12678 23 A7 -0.00030 0.03920 -0.00103 0.14021 24 A8 0.00857 -0.01784 -0.00052 0.15110 25 A9 -0.00817 -0.00586 0.00050 0.15220 26 A10 -0.07270 -0.20597 -0.00280 0.16814 27 A11 0.00135 0.06663 0.00031 0.18450 28 A12 0.01476 0.04087 -0.00121 0.31471 29 A13 0.01601 -0.00952 -0.00008 0.36024 30 A14 -0.00874 -0.02673 -0.00019 0.36036 31 A15 0.01550 0.03335 -0.00027 0.36045 32 A16 -0.07335 0.19800 -0.00015 0.36065 33 A17 -0.00906 -0.01020 0.00005 0.36066 34 A18 0.01716 0.02618 0.00013 0.36094 35 A19 0.01345 -0.01456 -0.00099 0.36103 36 A20 0.00339 -0.10094 0.00052 0.36130 37 A21 0.01560 -0.00744 -0.00015 0.36370 38 A22 0.00042 0.03472 0.00028 0.36395 39 A23 -0.00840 -0.00713 -0.00040 0.43595 40 A24 0.00800 -0.00541 -0.00039 0.47482 41 A25 0.07333 -0.24407 0.00894 0.49896 42 A26 0.00967 -0.03676 -0.00681 0.51473 43 A27 -0.01654 0.01305 0.000001000.00000 44 A28 -0.01446 0.01981 0.000001000.00000 45 A29 -0.00313 0.08578 0.000001000.00000 46 A30 -0.01546 0.04192 0.000001000.00000 47 D1 0.06141 0.11615 0.000001000.00000 48 D2 0.06269 0.06867 0.000001000.00000 49 D3 0.05463 0.24370 0.000001000.00000 50 D4 0.05592 0.19622 0.000001000.00000 51 D5 -0.01063 -0.01564 0.000001000.00000 52 D6 -0.00935 -0.06312 0.000001000.00000 53 D7 0.00093 0.14577 0.000001000.00000 54 D8 0.03976 0.04767 0.000001000.00000 55 D9 0.08813 0.00179 0.000001000.00000 56 D10 -0.08767 0.15600 0.000001000.00000 57 D11 -0.04884 0.05790 0.000001000.00000 58 D12 -0.00048 0.01202 0.000001000.00000 59 D13 -0.03902 0.09577 0.000001000.00000 60 D14 -0.00019 -0.00232 0.000001000.00000 61 D15 0.04817 -0.04820 0.000001000.00000 62 D16 0.06194 0.13907 0.000001000.00000 63 D17 0.05246 0.20281 0.000001000.00000 64 D18 -0.01142 -0.07075 0.000001000.00000 65 D19 0.06392 0.18427 0.000001000.00000 66 D20 0.05444 0.24801 0.000001000.00000 67 D21 -0.00944 -0.02555 0.000001000.00000 68 D22 -0.00086 0.09515 0.000001000.00000 69 D23 0.03904 0.03667 0.000001000.00000 70 D24 0.08752 0.04353 0.000001000.00000 71 D25 -0.08738 -0.01862 0.000001000.00000 72 D26 -0.04748 -0.07709 0.000001000.00000 73 D27 0.00100 -0.07024 0.000001000.00000 74 D28 -0.03947 -0.01440 0.000001000.00000 75 D29 0.00043 -0.07287 0.000001000.00000 76 D30 0.04891 -0.06602 0.000001000.00000 77 D31 -0.06218 0.16969 0.000001000.00000 78 D32 -0.06381 0.10074 0.000001000.00000 79 D33 0.01066 0.03679 0.000001000.00000 80 D34 0.00903 -0.03216 0.000001000.00000 81 D35 -0.05410 0.26531 0.000001000.00000 82 D36 -0.05573 0.19636 0.000001000.00000 83 D37 -0.06304 0.12173 0.000001000.00000 84 D38 0.01039 -0.10772 0.000001000.00000 85 D39 -0.05350 0.16881 0.000001000.00000 86 D40 -0.06464 0.19036 0.000001000.00000 87 D41 0.00878 -0.03909 0.000001000.00000 88 D42 -0.05510 0.23743 0.000001000.00000 RFO step: Lambda0=4.439452804D-06 Lambda=-6.21397945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01998199 RMS(Int)= 0.00023512 Iteration 2 RMS(Cart)= 0.00026676 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63077 -0.00406 0.00000 -0.00536 -0.00529 2.62548 R2 5.94767 0.00055 0.00000 0.00056 0.00043 5.94811 R3 2.03470 -0.00086 0.00000 -0.00154 -0.00154 2.03316 R4 2.02896 0.00053 0.00000 0.00117 0.00117 2.03013 R5 2.63458 -0.00663 0.00000 -0.01007 -0.00995 2.62463 R6 2.03255 0.00036 0.00000 0.00066 0.00066 2.03321 R7 5.95743 0.00044 0.00000 -0.00891 -0.00894 5.94849 R8 2.03477 -0.00063 0.00000 -0.00149 -0.00149 2.03328 R9 2.02939 -0.00010 0.00000 0.00045 0.00045 2.02984 R10 2.61730 0.00562 0.00000 0.00957 0.00969 2.62699 R11 2.03015 -0.00015 0.00000 -0.00025 -0.00025 2.02990 R12 2.03216 0.00049 0.00000 0.00128 0.00128 2.03344 R13 2.61705 0.00470 0.00000 0.00888 0.00894 2.62599 R14 2.03298 -0.00001 0.00000 0.00014 0.00014 2.03312 R15 2.03084 -0.00050 0.00000 -0.00089 -0.00089 2.02995 R16 2.03224 0.00062 0.00000 0.00130 0.00130 2.03354 A1 1.00659 0.00161 0.00000 0.00155 0.00159 1.00818 A2 2.08867 -0.00150 0.00000 -0.01071 -0.01082 2.07785 A3 2.07049 0.00060 0.00000 0.00348 0.00338 2.07387 A4 2.46641 -0.00023 0.00000 -0.01087 -0.01094 2.45547 A5 1.67553 -0.00020 0.00000 0.01769 0.01770 1.69322 A6 1.98623 0.00037 0.00000 0.00010 0.00013 1.98636 A7 2.11759 -0.00211 0.00000 -0.01407 -0.01392 2.10367 A8 2.05491 0.00126 0.00000 0.00797 0.00792 2.06283 A9 2.05673 0.00059 0.00000 0.00504 0.00497 2.06170 A10 0.99251 0.00123 0.00000 0.01491 0.01486 1.00737 A11 2.06274 -0.00046 0.00000 0.01267 0.01225 2.07499 A12 2.08794 -0.00029 0.00000 -0.01240 -0.01234 2.07560 A13 2.43249 0.00038 0.00000 0.01853 0.01825 2.45074 A14 1.71854 -0.00088 0.00000 -0.02126 -0.02119 1.69735 A15 1.99225 0.00034 0.00000 -0.00464 -0.00447 1.98778 A16 1.00969 0.00031 0.00000 -0.00226 -0.00215 1.00754 A17 1.67779 0.00024 0.00000 0.01573 0.01569 1.69348 A18 2.46379 0.00016 0.00000 -0.00791 -0.00790 2.45590 A19 2.07117 -0.00017 0.00000 0.00300 0.00299 2.07416 A20 2.07445 0.00048 0.00000 0.00197 0.00190 2.07635 A21 1.99463 -0.00060 0.00000 -0.00758 -0.00754 1.98709 A22 2.09953 0.00088 0.00000 0.00489 0.00503 2.10456 A23 2.06487 -0.00037 0.00000 -0.00215 -0.00222 2.06265 A24 2.06532 -0.00038 0.00000 -0.00318 -0.00325 2.06207 A25 0.99831 -0.00027 0.00000 0.00875 0.00854 1.00684 A26 1.70957 0.00006 0.00000 -0.01439 -0.01441 1.69516 A27 2.44759 0.00004 0.00000 0.00671 0.00654 2.45412 A28 2.07714 -0.00032 0.00000 -0.00189 -0.00187 2.07527 A29 2.06225 0.00093 0.00000 0.01406 0.01405 2.07629 A30 1.99305 -0.00042 0.00000 -0.00620 -0.00629 1.98677 D1 0.76525 -0.00082 0.00000 -0.00315 -0.00308 0.76217 D2 -2.02186 -0.00013 0.00000 -0.00096 -0.00097 -2.02283 D3 3.11513 -0.00033 0.00000 -0.01238 -0.01228 3.10285 D4 0.32801 0.00037 0.00000 -0.01019 -0.01017 0.31784 D5 -0.59957 -0.00120 0.00000 -0.02580 -0.02580 -0.62538 D6 2.89649 -0.00051 0.00000 -0.02362 -0.02369 2.87280 D7 3.13112 -0.00089 0.00000 0.00899 0.00903 3.14015 D8 1.04528 -0.00052 0.00000 0.00354 0.00359 1.04887 D9 -1.47789 0.00031 0.00000 0.03864 0.03866 -1.43923 D10 1.41284 -0.00038 0.00000 0.02006 0.02003 1.43287 D11 -0.67300 -0.00001 0.00000 0.01461 0.01459 -0.65840 D12 3.08702 0.00081 0.00000 0.04972 0.04967 3.13669 D13 -1.05346 -0.00043 0.00000 0.00094 0.00099 -1.05247 D14 -3.13930 -0.00006 0.00000 -0.00451 -0.00445 3.13944 D15 0.62072 0.00077 0.00000 0.03059 0.03062 0.65134 D16 -0.77757 0.00102 0.00000 0.01450 0.01449 -0.76308 D17 -3.09403 0.00022 0.00000 -0.00465 -0.00494 -3.09897 D18 0.62339 0.00088 0.00000 0.00488 0.00486 0.62825 D19 2.00919 0.00046 0.00000 0.01287 0.01296 2.02214 D20 -0.30727 -0.00034 0.00000 -0.00628 -0.00647 -0.31374 D21 -2.87304 0.00032 0.00000 0.00326 0.00333 -2.86971 D22 3.11121 0.00080 0.00000 0.02915 0.02902 3.14023 D23 -1.07481 0.00036 0.00000 0.02285 0.02274 -1.05206 D24 1.41174 -0.00028 0.00000 0.02477 0.02463 1.43637 D25 -1.49551 0.00120 0.00000 0.05631 0.05645 -1.43907 D26 0.60165 0.00076 0.00000 0.05001 0.05017 0.65182 D27 3.08820 0.00012 0.00000 0.05193 0.05205 3.14025 D28 1.01710 0.00082 0.00000 0.03303 0.03302 1.05011 D29 3.11426 0.00038 0.00000 0.02673 0.02674 3.14100 D30 -0.68238 -0.00026 0.00000 0.02866 0.02862 -0.65375 D31 0.76435 0.00042 0.00000 -0.00150 -0.00152 0.76283 D32 -2.02622 0.00010 0.00000 0.00057 0.00056 -2.02566 D33 -0.60519 -0.00025 0.00000 -0.01919 -0.01923 -0.62442 D34 2.88742 -0.00057 0.00000 -0.01712 -0.01715 2.87027 D35 3.11634 0.00050 0.00000 -0.01193 -0.01192 3.10443 D36 0.32578 0.00018 0.00000 -0.00986 -0.00984 0.31594 D37 -0.77798 -0.00030 0.00000 0.01409 0.01419 -0.76379 D38 0.62276 -0.00017 0.00000 0.00172 0.00169 0.62444 D39 -3.11345 0.00004 0.00000 0.01031 0.01027 -3.10319 D40 2.01249 0.00002 0.00000 0.01222 0.01231 2.02481 D41 -2.86995 0.00016 0.00000 -0.00015 -0.00019 -2.87014 D42 -0.32298 0.00036 0.00000 0.00845 0.00839 -0.31459 Item Value Threshold Converged? Maximum Force 0.006627 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.063068 0.001800 NO RMS Displacement 0.020011 0.001200 NO Predicted change in Energy=-3.164291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961735 0.279090 0.562798 2 6 0 -4.561338 0.867248 -0.630528 3 6 0 -3.583238 0.272419 -1.416992 4 6 0 -3.314458 0.504539 1.710714 5 6 0 -2.336075 -0.092282 0.923904 6 6 0 -1.933932 0.494139 -0.270008 7 1 0 -5.695253 0.778540 1.171130 8 1 0 -4.756856 1.915886 -0.771063 9 1 0 -2.138981 -1.140332 1.066257 10 1 0 -1.888802 1.565548 -0.332878 11 1 0 -1.200413 -0.008293 -0.876233 12 1 0 -5.005467 -0.792633 0.622920 13 1 0 -3.264878 0.770714 -2.315909 14 1 0 -3.545721 -0.799387 -1.477122 15 1 0 -3.351727 1.576609 1.766656 16 1 0 -3.630856 0.010487 2.612761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389343 0.000000 3 C 2.412440 1.388895 0.000000 4 C 2.020410 2.677252 3.147803 0.000000 5 C 2.676267 2.879020 2.677352 1.390143 0.000000 6 C 3.147602 2.678143 2.021124 2.414377 1.389616 7 H 1.075903 2.130635 3.378630 2.456504 3.479013 8 H 2.121382 1.075927 2.120280 3.198692 3.572931 9 H 3.199401 3.574531 3.201292 2.121950 1.075881 10 H 3.449656 2.778250 2.391359 2.708229 2.127899 11 H 4.037443 3.481776 2.459487 3.380012 2.130089 12 H 1.074299 2.126873 2.705238 2.392794 2.776101 13 H 3.377569 2.128530 1.075966 4.035715 3.479055 14 H 2.707302 2.127410 1.074147 3.451956 2.779958 15 H 2.392688 2.777201 3.448205 1.074175 2.127669 16 H 2.458807 3.481200 4.038537 1.076050 2.130553 6 7 8 9 10 6 C 0.000000 7 H 4.037982 0.000000 8 H 3.200206 2.438495 0.000000 9 H 2.121119 4.042294 4.423741 0.000000 10 H 1.074201 4.167793 2.922410 3.056462 0.000000 11 H 1.076104 5.001439 4.044975 2.436328 1.801692 12 H 3.447815 1.801367 3.056317 2.921332 4.023452 13 H 2.456343 4.250439 2.433921 4.044600 2.541212 14 H 2.393365 3.758135 3.055827 2.926420 3.106057 15 H 2.707375 2.546308 2.920533 3.056645 2.558967 16 H 3.379915 2.632477 4.043350 2.437571 3.758957 11 12 13 14 15 11 H 0.000000 12 H 4.164263 0.000000 13 H 2.634679 3.756384 0.000000 14 H 2.547031 2.557553 1.802125 0.000000 15 H 3.758315 3.107458 4.162253 4.025554 0.000000 16 H 4.252116 2.548337 5.000367 4.170166 1.801817 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 -0.975086 -1.207589 -0.257390 2 6 0 -1.412807 -0.002228 0.277193 3 6 0 -0.979433 1.204847 -0.255897 4 6 0 0.978584 -1.205784 0.257614 5 6 0 1.412280 0.001743 -0.277441 6 6 0 0.975895 1.208591 0.255588 7 1 0 -1.297341 -2.128207 0.196681 8 1 0 -1.803490 -0.002842 1.279683 9 1 0 1.805186 0.001767 -1.279013 10 1 0 0.821038 1.282076 1.316025 11 1 0 1.299780 2.127495 -0.201264 12 1 0 -0.820608 -1.278019 -1.318189 13 1 0 -1.303619 2.122222 0.203483 14 1 0 -0.827277 1.279525 -1.316587 15 1 0 0.824215 -1.276888 1.318258 16 1 0 1.305518 -2.124615 -0.197080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881558 4.0329238 2.4703859 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 231.7207304401 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000335 0.000922 0.010510 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319095 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118829 -0.000223153 0.000174869 2 6 0.000080337 0.000353819 0.000219181 3 6 -0.000041267 0.000075376 -0.000278246 4 6 0.000441527 -0.000338877 -0.000755809 5 6 -0.000050186 0.000347713 0.000039726 6 6 -0.000215216 -0.000151766 0.000649614 7 1 -0.000065374 0.000064350 -0.000033208 8 1 -0.000083028 -0.000037193 0.000052127 9 1 -0.000055083 0.000011528 0.000027892 10 1 0.000021527 0.000016513 0.000052626 11 1 -0.000148625 0.000040761 -0.000046984 12 1 -0.000019572 0.000018156 0.000056932 13 1 0.000044364 -0.000211272 -0.000142046 14 1 0.000088319 -0.000038804 0.000022659 15 1 -0.000038979 0.000042842 0.000040356 16 1 -0.000077572 0.000030009 -0.000079690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755809 RMS 0.000204588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656955 RMS 0.000143989 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11257 0.00313 0.01262 0.01340 0.02058 Eigenvalues --- 0.02172 0.02251 0.02489 0.02957 0.03361 Eigenvalues --- 0.03593 0.03706 0.04187 0.05174 0.06208 Eigenvalues --- 0.07710 0.08709 0.09992 0.11535 0.11872 Eigenvalues --- 0.12405 0.12723 0.14295 0.15132 0.15283 Eigenvalues --- 0.16611 0.18079 0.31563 0.36024 0.36036 Eigenvalues --- 0.36044 0.36065 0.36067 0.36097 0.36117 Eigenvalues --- 0.36132 0.36371 0.36388 0.43607 0.46891 Eigenvalues --- 0.50894 0.522971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D20 A25 D35 A10 1 0.26110 0.23525 -0.23412 0.21653 -0.21466 A16 D4 D42 A1 D17 1 0.21362 0.21151 0.20735 0.19448 0.18956 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03260 0.13761 0.00040 -0.11257 2 R2 -0.65883 0.09607 0.00006 0.00313 3 R3 0.00172 0.00357 0.00000 0.01262 4 R4 0.00143 0.00590 -0.00015 0.01340 5 R5 -0.03253 -0.12423 0.00005 0.02058 6 R6 0.00000 0.00250 -0.00002 0.02172 7 R7 0.65889 -0.06889 -0.00003 0.02251 8 R8 -0.00172 -0.00047 -0.00004 0.02489 9 R9 -0.00143 -0.00618 0.00001 0.02957 10 R10 -0.03260 0.11322 0.00001 0.03361 11 R11 -0.00143 0.00862 -0.00008 0.03593 12 R12 -0.00172 -0.00184 0.00012 0.03706 13 R13 0.03258 -0.15142 0.00000 0.04187 14 R14 0.00000 -0.00089 -0.00012 0.05174 15 R15 0.00143 -0.00671 -0.00017 0.06208 16 R16 0.00172 -0.00542 0.00012 0.07710 17 A1 0.07336 0.19448 -0.00004 0.08709 18 A2 -0.00255 -0.13004 -0.00003 0.09992 19 A3 -0.01442 -0.01607 -0.00012 0.11535 20 A4 -0.01706 0.03485 0.00002 0.11872 21 A5 0.00890 0.03373 -0.00011 0.12405 22 A6 -0.01568 -0.01827 -0.00009 0.12723 23 A7 0.00002 0.02661 0.00013 0.14295 24 A8 0.00852 -0.01517 0.00005 0.15132 25 A9 -0.00853 0.00423 0.00010 0.15283 26 A10 -0.07336 -0.21466 0.00016 0.16611 27 A11 0.00232 0.07190 0.00047 0.18079 28 A12 0.01455 0.04777 0.00001 0.31563 29 A13 0.01697 -0.00330 0.00004 0.36024 30 A14 -0.00894 -0.01291 0.00000 0.36036 31 A15 0.01569 0.01938 0.00000 0.36044 32 A16 -0.07327 0.21362 0.00001 0.36065 33 A17 -0.00890 0.01538 0.00001 0.36067 34 A18 0.01691 -0.01336 0.00000 0.36097 35 A19 0.01441 -0.01627 -0.00010 0.36117 36 A20 0.00260 -0.08273 0.00003 0.36132 37 A21 0.01566 -0.02008 -0.00001 0.36371 38 A22 0.00001 0.00157 -0.00002 0.36388 39 A23 -0.00842 -0.00036 0.00000 0.43607 40 A24 0.00841 0.01273 -0.00005 0.46891 41 A25 0.07325 -0.23412 -0.00063 0.50894 42 A26 0.00887 -0.04991 0.00091 0.52297 43 A27 -0.01691 0.03395 0.000001000.00000 44 A28 -0.01443 0.00068 0.000001000.00000 45 A29 -0.00249 0.10780 0.000001000.00000 46 A30 -0.01566 0.02885 0.000001000.00000 47 D1 0.06161 0.14375 0.000001000.00000 48 D2 0.06328 0.09416 0.000001000.00000 49 D3 0.05403 0.26110 0.000001000.00000 50 D4 0.05570 0.21151 0.000001000.00000 51 D5 -0.01086 -0.04571 0.000001000.00000 52 D6 -0.00919 -0.09530 0.000001000.00000 53 D7 0.00006 0.15320 0.000001000.00000 54 D8 0.03926 0.06844 0.000001000.00000 55 D9 0.08781 0.04665 0.000001000.00000 56 D10 -0.08782 0.16077 0.000001000.00000 57 D11 -0.04862 0.07601 0.000001000.00000 58 D12 -0.00006 0.05422 0.000001000.00000 59 D13 -0.03919 0.06914 0.000001000.00000 60 D14 0.00001 -0.01562 0.000001000.00000 61 D15 0.04857 -0.03742 0.000001000.00000 62 D16 0.06167 0.12675 0.000001000.00000 63 D17 0.05384 0.18956 0.000001000.00000 64 D18 -0.01092 -0.07145 0.000001000.00000 65 D19 0.06340 0.17244 0.000001000.00000 66 D20 0.05557 0.23525 0.000001000.00000 67 D21 -0.00919 -0.02576 0.000001000.00000 68 D22 -0.00017 0.11002 0.000001000.00000 69 D23 0.03910 0.03345 0.000001000.00000 70 D24 0.08772 -0.00528 0.000001000.00000 71 D25 -0.08776 -0.01431 0.000001000.00000 72 D26 -0.04848 -0.09089 0.000001000.00000 73 D27 0.00013 -0.12962 0.000001000.00000 74 D28 -0.03926 -0.00192 0.000001000.00000 75 D29 0.00001 -0.07849 0.000001000.00000 76 D30 0.04862 -0.11722 0.000001000.00000 77 D31 -0.06160 0.17029 0.000001000.00000 78 D32 -0.06326 0.12370 0.000001000.00000 79 D33 0.01089 -0.00747 0.000001000.00000 80 D34 0.00923 -0.05406 0.000001000.00000 81 D35 -0.05392 0.21653 0.000001000.00000 82 D36 -0.05557 0.16994 0.000001000.00000 83 D37 -0.06166 0.12967 0.000001000.00000 84 D38 0.01088 -0.09768 0.000001000.00000 85 D39 -0.05393 0.16336 0.000001000.00000 86 D40 -0.06332 0.17366 0.000001000.00000 87 D41 0.00922 -0.05369 0.000001000.00000 88 D42 -0.05559 0.20735 0.000001000.00000 RFO step: Lambda0=1.396472432D-06 Lambda=-9.04535108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346543 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 0.00034 0.00000 -0.00019 -0.00018 2.62529 R2 5.94811 -0.00019 0.00000 -0.00156 -0.00156 5.94654 R3 2.03316 0.00006 0.00000 0.00018 0.00018 2.03334 R4 2.03013 -0.00001 0.00000 -0.00010 -0.00010 2.03003 R5 2.62463 0.00050 0.00000 0.00145 0.00145 2.62608 R6 2.03321 -0.00003 0.00000 -0.00012 -0.00012 2.03309 R7 5.94849 -0.00015 0.00000 -0.00260 -0.00260 5.94588 R8 2.03328 0.00003 0.00000 0.00006 0.00006 2.03334 R9 2.02984 0.00004 0.00000 0.00023 0.00023 2.03007 R10 2.62699 -0.00066 0.00000 -0.00235 -0.00235 2.62464 R11 2.02990 0.00005 0.00000 0.00012 0.00012 2.03002 R12 2.03344 -0.00006 0.00000 -0.00014 -0.00014 2.03330 R13 2.62599 -0.00058 0.00000 -0.00086 -0.00086 2.62514 R14 2.03312 -0.00002 0.00000 -0.00004 -0.00004 2.03308 R15 2.02995 0.00001 0.00000 0.00010 0.00010 2.03005 R16 2.03354 -0.00009 0.00000 -0.00029 -0.00029 2.03325 A1 1.00818 0.00016 0.00000 -0.00121 -0.00121 1.00697 A2 2.07785 -0.00011 0.00000 -0.00076 -0.00077 2.07708 A3 2.07387 0.00004 0.00000 0.00124 0.00124 2.07511 A4 2.45547 -0.00009 0.00000 -0.00378 -0.00378 2.45169 A5 1.69322 0.00004 0.00000 0.00319 0.00319 1.69641 A6 1.98636 0.00002 0.00000 0.00045 0.00045 1.98681 A7 2.10367 0.00005 0.00000 -0.00068 -0.00068 2.10299 A8 2.06283 -0.00010 0.00000 -0.00025 -0.00025 2.06258 A9 2.06170 0.00009 0.00000 0.00116 0.00116 2.06286 A10 1.00737 -0.00023 0.00000 0.00135 0.00134 1.00871 A11 2.07499 0.00024 0.00000 0.00266 0.00265 2.07764 A12 2.07560 -0.00006 0.00000 -0.00137 -0.00137 2.07424 A13 2.45074 0.00015 0.00000 0.00459 0.00459 2.45533 A14 1.69735 0.00000 0.00000 -0.00418 -0.00418 1.69318 A15 1.98778 -0.00013 0.00000 -0.00157 -0.00156 1.98622 A16 1.00754 0.00027 0.00000 -0.00046 -0.00046 1.00708 A17 1.69348 0.00000 0.00000 0.00314 0.00314 1.69663 A18 2.45590 -0.00012 0.00000 -0.00338 -0.00338 2.45251 A19 2.07416 0.00007 0.00000 0.00106 0.00106 2.07522 A20 2.07635 -0.00017 0.00000 -0.00082 -0.00082 2.07553 A21 1.98709 0.00005 0.00000 0.00009 0.00010 1.98719 A22 2.10456 -0.00016 0.00000 -0.00162 -0.00162 2.10294 A23 2.06265 -0.00001 0.00000 0.00004 0.00004 2.06269 A24 2.06207 0.00015 0.00000 0.00092 0.00092 2.06299 A25 1.00684 -0.00010 0.00000 0.00186 0.00186 1.00870 A26 1.69516 0.00000 0.00000 -0.00231 -0.00231 1.69285 A27 2.45412 0.00001 0.00000 0.00127 0.00127 2.45539 A28 2.07527 -0.00001 0.00000 -0.00070 -0.00069 2.07458 A29 2.07629 0.00006 0.00000 0.00112 0.00111 2.07741 A30 1.98677 0.00000 0.00000 -0.00038 -0.00038 1.98638 D1 0.76217 0.00019 0.00000 0.00137 0.00138 0.76354 D2 -2.02283 0.00005 0.00000 0.00042 0.00042 -2.02242 D3 3.10285 0.00014 0.00000 -0.00307 -0.00307 3.09978 D4 0.31784 0.00000 0.00000 -0.00402 -0.00402 0.31382 D5 -0.62538 0.00005 0.00000 -0.00123 -0.00123 -0.62661 D6 2.87280 -0.00008 0.00000 -0.00218 -0.00218 2.87062 D7 3.14015 0.00006 0.00000 0.00295 0.00295 -3.14009 D8 1.04887 0.00005 0.00000 0.00267 0.00267 1.05154 D9 -1.43923 0.00004 0.00000 0.00631 0.00632 -1.43291 D10 1.43287 0.00001 0.00000 0.00382 0.00382 1.43669 D11 -0.65840 0.00000 0.00000 0.00354 0.00354 -0.65486 D12 3.13669 -0.00001 0.00000 0.00718 0.00718 -3.13932 D13 -1.05247 0.00004 0.00000 0.00262 0.00262 -1.04986 D14 3.13944 0.00004 0.00000 0.00234 0.00234 -3.14141 D15 0.65134 0.00002 0.00000 0.00598 0.00598 0.65732 D16 -0.76308 -0.00002 0.00000 0.00015 0.00015 -0.76294 D17 -3.09897 -0.00009 0.00000 -0.00462 -0.00463 -3.10360 D18 0.62825 -0.00013 0.00000 -0.00362 -0.00362 0.62463 D19 2.02214 0.00008 0.00000 0.00082 0.00083 2.02297 D20 -0.31374 0.00001 0.00000 -0.00395 -0.00395 -0.31770 D21 -2.86971 -0.00003 0.00000 -0.00294 -0.00294 -2.87265 D22 3.14023 -0.00003 0.00000 0.00291 0.00290 -3.14005 D23 -1.05206 0.00001 0.00000 0.00222 0.00222 -1.04984 D24 1.43637 -0.00010 0.00000 0.00319 0.00318 1.43955 D25 -1.43907 0.00002 0.00000 0.00662 0.00663 -1.43244 D26 0.65182 0.00006 0.00000 0.00594 0.00594 0.65776 D27 3.14025 -0.00005 0.00000 0.00690 0.00690 -3.13603 D28 1.05011 0.00000 0.00000 0.00210 0.00210 1.05221 D29 3.14100 0.00003 0.00000 0.00142 0.00142 -3.14077 D30 -0.65375 -0.00008 0.00000 0.00238 0.00238 -0.65137 D31 0.76283 0.00007 0.00000 0.00072 0.00072 0.76355 D32 -2.02566 0.00010 0.00000 0.00259 0.00259 -2.02307 D33 -0.62442 -0.00006 0.00000 -0.00246 -0.00246 -0.62688 D34 2.87027 -0.00002 0.00000 -0.00059 -0.00059 2.86969 D35 3.10443 0.00002 0.00000 -0.00311 -0.00310 3.10132 D36 0.31594 0.00006 0.00000 -0.00124 -0.00124 0.31471 D37 -0.76379 0.00010 0.00000 0.00100 0.00100 -0.76279 D38 0.62444 0.00004 0.00000 -0.00038 -0.00038 0.62407 D39 -3.10319 0.00013 0.00000 -0.00043 -0.00043 -3.10362 D40 2.02481 0.00003 0.00000 -0.00104 -0.00104 2.02376 D41 -2.87014 -0.00002 0.00000 -0.00242 -0.00242 -2.87256 D42 -0.31459 0.00006 0.00000 -0.00247 -0.00248 -0.31706 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.013985 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-3.827521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.962645 0.280711 0.562185 2 6 0 -4.560595 0.867859 -0.630969 3 6 0 -3.581934 0.270516 -1.416189 4 6 0 -3.313027 0.502619 1.710120 5 6 0 -2.335316 -0.092375 0.923287 6 6 0 -1.935475 0.496752 -0.269537 7 1 0 -5.694070 0.783331 1.170597 8 1 0 -4.755661 1.916422 -0.772217 9 1 0 -2.138660 -1.140773 1.063504 10 1 0 -1.892559 1.568457 -0.329790 11 1 0 -1.201741 -0.002266 -0.878049 12 1 0 -5.009201 -0.790763 0.623619 13 1 0 -3.263015 0.763313 -2.317974 14 1 0 -3.545019 -0.801680 -1.471748 15 1 0 -3.350483 1.574566 1.769441 16 1 0 -3.630329 0.005602 2.610127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389245 0.000000 3 C 2.412557 1.389664 0.000000 4 C 2.021939 2.677783 3.146425 0.000000 5 C 2.678143 2.879171 2.675611 1.388900 0.000000 6 C 3.146775 2.675744 2.019114 2.411788 1.389162 7 H 1.075999 2.130152 3.378692 2.457488 3.479835 8 H 2.121089 1.075865 2.121637 3.200317 3.573244 9 H 3.201067 3.573738 3.197444 2.120845 1.075858 10 H 3.446641 2.774880 2.391423 2.704620 2.127111 11 H 4.037171 3.478515 2.455468 3.378025 2.130240 12 H 1.074243 2.127502 2.706330 2.393810 2.779786 13 H 3.378900 2.130875 1.075999 4.036830 3.478304 14 H 2.705202 2.127361 1.074268 3.446636 2.775371 15 H 2.393865 2.779527 3.449978 1.074240 2.127260 16 H 2.458621 3.480457 4.035311 1.075974 2.128870 6 7 8 9 10 6 C 0.000000 7 H 4.035238 0.000000 8 H 3.197124 2.437013 0.000000 9 H 2.121265 4.044080 4.423234 0.000000 10 H 1.074256 4.161618 2.917906 3.056429 0.000000 11 H 1.075951 4.999513 4.040163 2.437958 1.801385 12 H 3.450104 1.801666 3.056385 2.925066 4.023477 13 H 2.455506 4.252124 2.438651 4.040310 2.545443 14 H 2.392043 3.756683 3.056644 2.918961 3.106806 15 H 2.705801 2.545007 2.924280 3.056129 2.555846 16 H 3.377309 2.633654 4.044485 2.435425 3.755725 11 12 13 14 15 11 H 0.000000 12 H 4.168152 0.000000 13 H 2.628373 3.757298 0.000000 14 H 2.546074 2.556270 1.801340 0.000000 15 H 3.756686 3.107898 4.168061 4.023642 0.000000 16 H 4.250349 2.545918 4.999522 4.161813 1.801864 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 -0.979101 -1.205744 -0.255837 2 6 0 -1.412603 0.001426 0.277848 3 6 0 -0.975156 1.206809 -0.257744 4 6 0 0.977035 -1.206739 0.255796 5 6 0 1.412458 -0.000583 -0.277716 6 6 0 0.977061 1.205048 0.257686 7 1 0 -1.302013 -2.124492 0.201768 8 1 0 -1.803234 0.002618 1.280291 9 1 0 1.803772 -0.000020 -1.279886 10 1 0 0.822083 1.275581 1.318361 11 1 0 1.301268 2.125187 -0.196083 12 1 0 -0.826445 -1.279326 -1.316629 13 1 0 -1.297703 2.127625 0.195948 14 1 0 -0.820770 1.276937 -1.318545 15 1 0 0.824372 -1.280263 1.316589 16 1 0 1.300503 -2.125158 -0.202018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909855 4.0335205 2.4718034 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 231.7617580949 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 -0.000037 0.001086 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321668 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058280 0.000174322 -0.000309466 2 6 -0.000000547 -0.000085941 0.000233999 3 6 0.000141067 0.000018312 0.000175080 4 6 0.000283465 -0.000173817 0.000282447 5 6 -0.000150564 -0.000109979 0.000168266 6 6 -0.000090692 0.000095876 -0.000518249 7 1 -0.000036163 -0.000039123 -0.000038605 8 1 -0.000000260 -0.000015677 -0.000042558 9 1 0.000032874 0.000009839 -0.000014156 10 1 0.000070549 0.000003360 0.000036631 11 1 0.000063888 -0.000018525 0.000024223 12 1 0.000102613 0.000015973 0.000050266 13 1 -0.000081813 0.000041015 0.000002668 14 1 -0.000022286 -0.000003020 -0.000026953 15 1 -0.000112461 -0.000024846 -0.000074032 16 1 -0.000141390 0.000112230 0.000050440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518249 RMS 0.000135240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418934 RMS 0.000085763 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11797 0.00596 0.00952 0.01436 0.02061 Eigenvalues --- 0.02182 0.02251 0.02681 0.02929 0.03269 Eigenvalues --- 0.03569 0.03751 0.04221 0.05116 0.06313 Eigenvalues --- 0.07698 0.08658 0.09941 0.11563 0.11868 Eigenvalues --- 0.12413 0.12768 0.14511 0.15153 0.15342 Eigenvalues --- 0.16631 0.18321 0.31734 0.36024 0.36036 Eigenvalues --- 0.36045 0.36065 0.36067 0.36098 0.36121 Eigenvalues --- 0.36133 0.36371 0.36389 0.43614 0.47064 Eigenvalues --- 0.51194 0.528801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D20 A25 D4 A10 1 0.28745 0.25288 -0.24145 0.23215 -0.22132 D42 D35 A16 D17 A1 1 0.21925 0.21730 0.21543 0.20057 0.20038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.14088 -0.00040 -0.11797 2 R2 -0.65881 0.08820 -0.00001 0.00596 3 R3 0.00172 0.00292 -0.00009 0.00952 4 R4 0.00143 0.00669 -0.00006 0.01436 5 R5 -0.03254 -0.12868 0.00004 0.02061 6 R6 0.00000 0.00214 -0.00002 0.02182 7 R7 0.65879 -0.06000 -0.00003 0.02251 8 R8 -0.00172 -0.00069 -0.00007 0.02681 9 R9 -0.00143 -0.00676 0.00011 0.02929 10 R10 -0.03254 0.11940 0.00008 0.03269 11 R11 -0.00143 0.00825 0.00003 0.03569 12 R12 -0.00172 -0.00150 -0.00006 0.03751 13 R13 0.03254 -0.15161 -0.00003 0.04221 14 R14 0.00000 -0.00074 -0.00001 0.05116 15 R15 0.00143 -0.00685 0.00001 0.06313 16 R16 0.00172 -0.00458 0.00001 0.07698 17 A1 0.07335 0.20038 0.00004 0.08658 18 A2 -0.00229 -0.11771 -0.00003 0.09941 19 A3 -0.01451 -0.03058 0.00006 0.11563 20 A4 -0.01710 0.06263 0.00001 0.11868 21 A5 0.00895 0.00721 -0.00007 0.12413 22 A6 -0.01568 -0.02000 0.00006 0.12768 23 A7 -0.00001 0.01979 -0.00007 0.14511 24 A8 0.00848 -0.00876 -0.00003 0.15153 25 A9 -0.00848 0.00627 -0.00006 0.15342 26 A10 -0.07332 -0.22132 -0.00014 0.16631 27 A11 0.00254 0.06914 -0.00031 0.18321 28 A12 0.01441 0.04620 0.00017 0.31734 29 A13 0.01711 -0.01696 0.00000 0.36024 30 A14 -0.00896 0.00148 0.00000 0.36036 31 A15 0.01569 0.02345 0.00002 0.36045 32 A16 -0.07333 0.21543 0.00001 0.36065 33 A17 -0.00898 0.00304 -0.00001 0.36067 34 A18 0.01701 -0.00504 0.00000 0.36098 35 A19 0.01454 -0.01478 0.00003 0.36121 36 A20 0.00241 -0.08016 -0.00002 0.36133 37 A21 0.01567 -0.01992 0.00000 0.36371 38 A22 0.00000 0.01165 -0.00002 0.36389 39 A23 -0.00847 -0.00277 -0.00003 0.43614 40 A24 0.00846 0.00981 -0.00025 0.47064 41 A25 0.07333 -0.24145 0.00027 0.51194 42 A26 0.00891 -0.03751 -0.00037 0.52880 43 A27 -0.01709 0.03177 0.000001000.00000 44 A28 -0.01440 0.00554 0.000001000.00000 45 A29 -0.00254 0.10101 0.000001000.00000 46 A30 -0.01568 0.02739 0.000001000.00000 47 D1 0.06172 0.13982 0.000001000.00000 48 D2 0.06342 0.08452 0.000001000.00000 49 D3 0.05393 0.28745 0.000001000.00000 50 D4 0.05563 0.23215 0.000001000.00000 51 D5 -0.01089 -0.02831 0.000001000.00000 52 D6 -0.00919 -0.08360 0.000001000.00000 53 D7 -0.00006 0.12385 0.000001000.00000 54 D8 0.03922 0.03950 0.000001000.00000 55 D9 0.08780 -0.00145 0.000001000.00000 56 D10 -0.08776 0.11879 0.000001000.00000 57 D11 -0.04849 0.03445 0.000001000.00000 58 D12 0.00009 -0.00651 0.000001000.00000 59 D13 -0.03923 0.03905 0.000001000.00000 60 D14 0.00004 -0.04530 0.000001000.00000 61 D15 0.04862 -0.08626 0.000001000.00000 62 D16 0.06170 0.12089 0.000001000.00000 63 D17 0.05407 0.20057 0.000001000.00000 64 D18 -0.01083 -0.06121 0.000001000.00000 65 D19 0.06337 0.17321 0.000001000.00000 66 D20 0.05575 0.25288 0.000001000.00000 67 D21 -0.00916 -0.00889 0.000001000.00000 68 D22 0.00001 0.10358 0.000001000.00000 69 D23 0.03920 0.03733 0.000001000.00000 70 D24 0.08776 -0.01274 0.000001000.00000 71 D25 -0.08782 -0.02824 0.000001000.00000 72 D26 -0.04863 -0.09449 0.000001000.00000 73 D27 -0.00007 -0.14456 0.000001000.00000 74 D28 -0.03924 0.00055 0.000001000.00000 75 D29 -0.00005 -0.06569 0.000001000.00000 76 D30 0.04851 -0.11577 0.000001000.00000 77 D31 -0.06177 0.16158 0.000001000.00000 78 D32 -0.06345 0.10106 0.000001000.00000 79 D33 0.01087 0.00073 0.000001000.00000 80 D34 0.00919 -0.05979 0.000001000.00000 81 D35 -0.05389 0.21730 0.000001000.00000 82 D36 -0.05557 0.15678 0.000001000.00000 83 D37 -0.06168 0.12569 0.000001000.00000 84 D38 0.01087 -0.09320 0.000001000.00000 85 D39 -0.05405 0.16122 0.000001000.00000 86 D40 -0.06336 0.18373 0.000001000.00000 87 D41 0.00918 -0.03517 0.000001000.00000 88 D42 -0.05573 0.21925 0.000001000.00000 RFO step: Lambda0=1.346143314D-06 Lambda=-3.72713365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141032 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 -0.00034 0.00000 -0.00036 -0.00036 2.62493 R2 5.94654 -0.00001 0.00000 -0.00003 -0.00003 5.94651 R3 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R4 2.03003 -0.00002 0.00000 -0.00006 -0.00006 2.02997 R5 2.62608 -0.00008 0.00000 -0.00091 -0.00091 2.62517 R6 2.03309 -0.00001 0.00000 -0.00005 -0.00005 2.03304 R7 5.94588 0.00000 0.00000 0.00109 0.00109 5.94697 R8 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R9 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 R10 2.62464 0.00009 0.00000 0.00052 0.00052 2.62516 R11 2.03002 -0.00002 0.00000 -0.00003 -0.00003 2.02999 R12 2.03330 0.00003 0.00000 0.00001 0.00001 2.03330 R13 2.62514 0.00042 0.00000 0.00018 0.00018 2.62531 R14 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R16 2.03325 0.00004 0.00000 0.00007 0.00007 2.03332 A1 1.00697 -0.00016 0.00000 0.00068 0.00068 1.00765 A2 2.07708 0.00010 0.00000 -0.00049 -0.00049 2.07659 A3 2.07511 -0.00002 0.00000 0.00003 0.00003 2.07514 A4 2.45169 0.00013 0.00000 0.00220 0.00220 2.45389 A5 1.69641 -0.00006 0.00000 -0.00193 -0.00193 1.69448 A6 1.98681 -0.00003 0.00000 0.00007 0.00007 1.98688 A7 2.10299 0.00001 0.00000 0.00021 0.00021 2.10320 A8 2.06258 0.00003 0.00000 0.00024 0.00024 2.06282 A9 2.06286 -0.00005 0.00000 0.00005 0.00005 2.06291 A10 1.00871 0.00014 0.00000 -0.00051 -0.00051 1.00820 A11 2.07764 -0.00012 0.00000 -0.00054 -0.00054 2.07710 A12 2.07424 0.00004 0.00000 0.00086 0.00086 2.07509 A13 2.45533 -0.00001 0.00000 -0.00004 -0.00004 2.45529 A14 1.69318 -0.00002 0.00000 -0.00016 -0.00016 1.69302 A15 1.98622 0.00003 0.00000 0.00026 0.00026 1.98648 A16 1.00708 -0.00020 0.00000 0.00048 0.00048 1.00755 A17 1.69663 -0.00004 0.00000 -0.00221 -0.00221 1.69442 A18 2.45251 0.00010 0.00000 0.00045 0.00045 2.45296 A19 2.07522 -0.00003 0.00000 0.00029 0.00029 2.07551 A20 2.07553 0.00019 0.00000 0.00210 0.00210 2.07762 A21 1.98719 -0.00006 0.00000 -0.00063 -0.00063 1.98656 A22 2.10294 0.00011 0.00000 0.00035 0.00035 2.10330 A23 2.06269 -0.00001 0.00000 -0.00004 -0.00004 2.06265 A24 2.06299 -0.00009 0.00000 -0.00030 -0.00030 2.06269 A25 1.00870 0.00009 0.00000 -0.00048 -0.00048 1.00822 A26 1.69285 0.00002 0.00000 0.00081 0.00081 1.69365 A27 2.45539 -0.00002 0.00000 -0.00059 -0.00059 2.45481 A28 2.07458 0.00002 0.00000 -0.00004 -0.00004 2.07453 A29 2.07741 -0.00007 0.00000 0.00007 0.00007 2.07748 A30 1.98638 0.00000 0.00000 -0.00003 -0.00003 1.98636 D1 0.76354 -0.00012 0.00000 -0.00016 -0.00016 0.76338 D2 -2.02242 -0.00010 0.00000 -0.00174 -0.00174 -2.02415 D3 3.09978 -0.00003 0.00000 0.00274 0.00274 3.10253 D4 0.31382 -0.00002 0.00000 0.00117 0.00117 0.31499 D5 -0.62661 0.00006 0.00000 0.00203 0.00203 -0.62457 D6 2.87062 0.00007 0.00000 0.00046 0.00046 2.87108 D7 -3.14009 -0.00003 0.00000 -0.00082 -0.00082 -3.14090 D8 1.05154 -0.00002 0.00000 -0.00034 -0.00034 1.05120 D9 -1.43291 -0.00004 0.00000 -0.00097 -0.00097 -1.43389 D10 1.43669 0.00003 0.00000 0.00026 0.00026 1.43695 D11 -0.65486 0.00005 0.00000 0.00074 0.00074 -0.65413 D12 -3.13932 0.00003 0.00000 0.00010 0.00010 -3.13922 D13 -1.04986 0.00002 0.00000 0.00034 0.00034 -1.04952 D14 -3.14141 0.00004 0.00000 0.00081 0.00081 -3.14059 D15 0.65732 0.00002 0.00000 0.00018 0.00018 0.65750 D16 -0.76294 0.00000 0.00000 -0.00001 -0.00001 -0.76294 D17 -3.10360 -0.00004 0.00000 -0.00006 -0.00006 -3.10366 D18 0.62463 0.00005 0.00000 -0.00121 -0.00121 0.62343 D19 2.02297 0.00000 0.00000 0.00160 0.00160 2.02457 D20 -0.31770 -0.00004 0.00000 0.00155 0.00155 -0.31615 D21 -2.87265 0.00005 0.00000 0.00041 0.00040 -2.87224 D22 -3.14005 0.00002 0.00000 -0.00078 -0.00078 -3.14083 D23 -1.04984 0.00006 0.00000 0.00092 0.00092 -1.04893 D24 1.43955 -0.00001 0.00000 -0.00455 -0.00455 1.43500 D25 -1.43244 0.00000 0.00000 -0.00224 -0.00224 -1.43468 D26 0.65776 0.00003 0.00000 -0.00055 -0.00055 0.65722 D27 -3.13603 -0.00003 0.00000 -0.00601 -0.00601 3.14114 D28 1.05221 0.00000 0.00000 -0.00203 -0.00203 1.05019 D29 -3.14077 0.00003 0.00000 -0.00033 -0.00033 -3.14110 D30 -0.65137 -0.00003 0.00000 -0.00580 -0.00580 -0.65717 D31 0.76355 -0.00008 0.00000 -0.00018 -0.00018 0.76337 D32 -2.02307 -0.00009 0.00000 -0.00015 -0.00015 -2.02322 D33 -0.62688 0.00009 0.00000 0.00273 0.00273 -0.62415 D34 2.86969 0.00008 0.00000 0.00275 0.00275 2.87244 D35 3.10132 -0.00006 0.00000 -0.00029 -0.00029 3.10103 D36 0.31471 -0.00006 0.00000 -0.00026 -0.00026 0.31444 D37 -0.76279 -0.00004 0.00000 -0.00021 -0.00021 -0.76300 D38 0.62407 0.00004 0.00000 0.00060 0.00060 0.62466 D39 -3.10362 -0.00006 0.00000 0.00060 0.00060 -3.10303 D40 2.02376 -0.00002 0.00000 -0.00018 -0.00018 2.02358 D41 -2.87256 0.00006 0.00000 0.00062 0.00062 -2.87194 D42 -0.31706 -0.00004 0.00000 0.00062 0.00062 -0.31644 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005336 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-1.190429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961737 0.280528 0.562566 2 6 0 -4.560571 0.868105 -0.630450 3 6 0 -3.582761 0.271561 -1.416482 4 6 0 -3.312854 0.502781 1.710385 5 6 0 -2.335127 -0.092799 0.923532 6 6 0 -1.934609 0.495728 -0.269469 7 1 0 -5.694694 0.782002 1.170064 8 1 0 -4.757002 1.916347 -0.771977 9 1 0 -2.138955 -1.141250 1.063873 10 1 0 -1.890541 1.567376 -0.329861 11 1 0 -1.201393 -0.004149 -0.877962 12 1 0 -5.006378 -0.790984 0.624210 13 1 0 -3.265036 0.765308 -2.318148 14 1 0 -3.544291 -0.800557 -1.472342 15 1 0 -3.351714 1.574769 1.767779 16 1 0 -3.632067 0.007526 2.610691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389053 0.000000 3 C 2.412113 1.389181 0.000000 4 C 2.021311 2.677641 3.147000 0.000000 5 C 2.677452 2.879374 2.676754 1.389174 0.000000 6 C 3.146760 2.676685 2.020468 2.412350 1.389255 7 H 1.075990 2.129671 3.378022 2.458265 3.480336 8 H 2.121044 1.075838 2.121214 3.200914 3.574479 9 H 3.200135 3.573858 3.198870 2.121051 1.075838 10 H 3.447413 2.776400 2.392382 2.705354 2.127165 11 H 4.036874 3.479391 2.457017 3.378577 2.130397 12 H 1.074212 2.127320 2.705570 2.391992 2.777163 13 H 3.378213 2.130095 1.075982 4.037361 3.479880 14 H 2.705319 2.127449 1.074261 3.447028 2.775465 15 H 2.391605 2.777087 3.448369 1.074226 2.127672 16 H 2.457106 3.479613 4.036120 1.075977 2.130404 6 7 8 9 10 6 C 0.000000 7 H 4.036390 0.000000 8 H 3.199464 2.436705 0.000000 9 H 2.121145 4.043940 4.424186 0.000000 10 H 1.074253 4.163913 2.921275 3.056282 0.000000 11 H 1.075986 5.000220 4.042511 2.437775 1.801397 12 H 3.448195 1.801672 3.056333 2.922003 4.022506 13 H 2.457599 4.251017 2.437519 4.042412 2.546731 14 H 2.391303 3.756466 3.056591 2.919491 3.106004 15 H 2.706085 2.544660 2.922648 3.056637 2.556399 16 H 3.378613 2.632422 4.043702 2.437563 3.756713 11 12 13 14 15 11 H 0.000000 12 H 4.165758 0.000000 13 H 2.631506 3.756566 0.000000 14 H 2.544941 2.556036 1.801473 0.000000 15 H 3.757234 3.105229 4.166238 4.022144 0.000000 16 H 4.251942 2.544102 5.000240 4.163154 1.801485 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 -0.977465 -1.206101 -0.256368 2 6 0 -1.412638 0.000155 0.277521 3 6 0 -0.976968 1.206011 -0.257199 4 6 0 0.977739 -1.206249 0.256347 5 6 0 1.412737 0.000230 -0.277496 6 6 0 0.976907 1.206100 0.257256 7 1 0 -1.301602 -2.125194 0.199658 8 1 0 -1.804919 0.000505 1.279292 9 1 0 1.804167 0.000706 -1.279599 10 1 0 0.822297 1.277256 1.317940 11 1 0 1.300460 2.126152 -0.197238 12 1 0 -0.822629 -1.278612 -1.316886 13 1 0 -1.301316 2.125822 0.197207 14 1 0 -0.821089 1.277423 -1.317689 15 1 0 0.822431 -1.279143 1.316785 16 1 0 1.300329 -2.125789 -0.199841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911133 4.0327804 2.4713338 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 231.7561808000 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000124 -0.000356 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321927 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120334 -0.000030390 -0.000030358 2 6 -0.000045447 -0.000009793 0.000073967 3 6 0.000275399 -0.000088753 -0.000018066 4 6 -0.000055153 0.000064487 -0.000045328 5 6 -0.000137758 -0.000038174 0.000110489 6 6 -0.000055599 0.000162856 -0.000156373 7 1 0.000023869 -0.000042110 0.000067166 8 1 -0.000006148 0.000002405 -0.000022523 9 1 0.000027705 -0.000008670 0.000023178 10 1 0.000026139 -0.000000875 0.000006170 11 1 0.000000878 -0.000029123 0.000029849 12 1 -0.000036809 -0.000000387 -0.000029052 13 1 0.000028699 0.000008716 0.000005568 14 1 -0.000111662 0.000022103 -0.000049482 15 1 0.000114074 -0.000004463 0.000019359 16 1 0.000072147 -0.000007829 0.000015435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275399 RMS 0.000072552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168244 RMS 0.000051390 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11993 0.00376 0.00791 0.01824 0.02018 Eigenvalues --- 0.02186 0.02401 0.02665 0.03000 0.03223 Eigenvalues --- 0.03614 0.03811 0.04399 0.05276 0.06332 Eigenvalues --- 0.07686 0.08595 0.10000 0.11578 0.11889 Eigenvalues --- 0.12408 0.12919 0.14848 0.15172 0.15537 Eigenvalues --- 0.16579 0.18410 0.31793 0.36025 0.36036 Eigenvalues --- 0.36047 0.36066 0.36068 0.36099 0.36125 Eigenvalues --- 0.36134 0.36372 0.36392 0.43650 0.46998 Eigenvalues --- 0.51364 0.537691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 D20 A25 A10 1 0.28408 0.24678 0.24669 -0.24177 -0.22161 D17 A16 D35 D42 D40 1 0.21124 0.20925 0.20890 0.20846 0.19934 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.15071 -0.00023 -0.11993 2 R2 -0.65877 0.07002 -0.00001 0.00376 3 R3 0.00172 0.00261 -0.00003 0.00791 4 R4 0.00143 0.00865 -0.00005 0.01824 5 R5 -0.03256 -0.12412 0.00003 0.02018 6 R6 0.00000 0.00249 0.00000 0.02186 7 R7 0.65880 -0.05921 0.00006 0.02401 8 R8 -0.00172 -0.00034 0.00001 0.02665 9 R9 -0.00143 -0.00785 -0.00004 0.03000 10 R10 -0.03255 0.12405 0.00002 0.03223 11 R11 -0.00143 0.00810 0.00004 0.03614 12 R12 -0.00172 -0.00056 0.00000 0.03811 13 R13 0.03256 -0.15155 0.00009 0.04399 14 R14 0.00000 -0.00002 -0.00009 0.05276 15 R15 0.00143 -0.00664 -0.00003 0.06332 16 R16 0.00172 -0.00434 0.00005 0.07686 17 A1 0.07334 0.19877 0.00003 0.08595 18 A2 -0.00247 -0.10066 0.00008 0.10000 19 A3 -0.01443 -0.05066 -0.00001 0.11578 20 A4 -0.01704 0.06345 -0.00003 0.11889 21 A5 0.00890 0.01640 0.00002 0.12408 22 A6 -0.01566 -0.02745 -0.00008 0.12919 23 A7 0.00001 0.01172 0.00014 0.14848 24 A8 0.00843 -0.00471 0.00003 0.15172 25 A9 -0.00844 0.00458 0.00013 0.15537 26 A10 -0.07332 -0.22161 0.00014 0.16579 27 A11 0.00255 0.06921 -0.00011 0.18410 28 A12 0.01437 0.03468 -0.00009 0.31793 29 A13 0.01705 -0.02223 0.00001 0.36025 30 A14 -0.00887 0.01083 0.00000 0.36036 31 A15 0.01566 0.02620 -0.00002 0.36047 32 A16 -0.07336 0.20925 -0.00001 0.36066 33 A17 -0.00885 0.03730 0.00001 0.36068 34 A18 0.01711 -0.01728 0.00000 0.36099 35 A19 0.01440 -0.01895 0.00000 0.36125 36 A20 0.00236 -0.10096 -0.00001 0.36134 37 A21 0.01567 -0.01562 0.00001 0.36372 38 A22 -0.00001 0.01525 0.00002 0.36392 39 A23 -0.00846 -0.00425 -0.00007 0.43650 40 A24 0.00847 0.01155 -0.00009 0.46998 41 A25 0.07335 -0.24177 0.00013 0.51364 42 A26 0.00892 -0.05131 0.00015 0.53769 43 A27 -0.01709 0.05378 0.000001000.00000 44 A28 -0.01442 0.00621 0.000001000.00000 45 A29 -0.00252 0.10025 0.000001000.00000 46 A30 -0.01567 0.02422 0.000001000.00000 47 D1 0.06171 0.14204 0.000001000.00000 48 D2 0.06338 0.10474 0.000001000.00000 49 D3 0.05397 0.28408 0.000001000.00000 50 D4 0.05563 0.24678 0.000001000.00000 51 D5 -0.01088 -0.05279 0.000001000.00000 52 D6 -0.00922 -0.09009 0.000001000.00000 53 D7 0.00001 0.12403 0.000001000.00000 54 D8 0.03926 0.02998 0.000001000.00000 55 D9 0.08784 -0.01296 0.000001000.00000 56 D10 -0.08781 0.09236 0.000001000.00000 57 D11 -0.04856 -0.00169 0.000001000.00000 58 D12 0.00002 -0.04464 0.000001000.00000 59 D13 -0.03922 0.00888 0.000001000.00000 60 D14 0.00003 -0.08517 0.000001000.00000 61 D15 0.04861 -0.12812 0.000001000.00000 62 D16 0.06170 0.12546 0.000001000.00000 63 D17 0.05403 0.21124 0.000001000.00000 64 D18 -0.01089 -0.03608 0.000001000.00000 65 D19 0.06337 0.16091 0.000001000.00000 66 D20 0.05570 0.24669 0.000001000.00000 67 D21 -0.00921 -0.00062 0.000001000.00000 68 D22 0.00003 0.11813 0.000001000.00000 69 D23 0.03925 0.02496 0.000001000.00000 70 D24 0.08781 0.03735 0.000001000.00000 71 D25 -0.08783 -0.01147 0.000001000.00000 72 D26 -0.04861 -0.10463 0.000001000.00000 73 D27 -0.00005 -0.09225 0.000001000.00000 74 D28 -0.03925 0.03466 0.000001000.00000 75 D29 -0.00003 -0.05851 0.000001000.00000 76 D30 0.04853 -0.04612 0.000001000.00000 77 D31 -0.06168 0.16100 0.000001000.00000 78 D32 -0.06337 0.08803 0.000001000.00000 79 D33 0.01091 -0.04604 0.000001000.00000 80 D34 0.00923 -0.11901 0.000001000.00000 81 D35 -0.05399 0.20890 0.000001000.00000 82 D36 -0.05568 0.13593 0.000001000.00000 83 D37 -0.06169 0.12952 0.000001000.00000 84 D38 0.01086 -0.10876 0.000001000.00000 85 D39 -0.05405 0.13863 0.000001000.00000 86 D40 -0.06337 0.19934 0.000001000.00000 87 D41 0.00919 -0.03893 0.000001000.00000 88 D42 -0.05572 0.20846 0.000001000.00000 RFO step: Lambda0=4.599050199D-07 Lambda=-1.67602648D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111173 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62493 0.00006 0.00000 0.00049 0.00049 2.62542 R2 5.94651 0.00000 0.00000 0.00008 0.00008 5.94660 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.02997 0.00000 0.00000 0.00006 0.00006 2.03002 R5 2.62517 0.00017 0.00000 0.00019 0.00019 2.62536 R6 2.03304 0.00001 0.00000 0.00004 0.00004 2.03308 R7 5.94697 -0.00001 0.00000 -0.00029 -0.00029 5.94668 R8 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R9 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R10 2.62516 -0.00010 0.00000 0.00007 0.00007 2.62523 R11 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.03330 0.00000 0.00000 -0.00001 -0.00001 2.03329 R13 2.62531 0.00014 0.00000 0.00000 0.00000 2.62531 R14 2.03304 0.00002 0.00000 0.00003 0.00003 2.03307 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 A1 1.00765 -0.00014 0.00000 0.00015 0.00015 1.00780 A2 2.07659 0.00011 0.00000 0.00027 0.00027 2.07686 A3 2.07514 -0.00003 0.00000 -0.00025 -0.00025 2.07489 A4 2.45389 0.00001 0.00000 0.00055 0.00055 2.45444 A5 1.69448 0.00005 0.00000 -0.00026 -0.00026 1.69421 A6 1.98688 -0.00004 0.00000 -0.00026 -0.00026 1.98662 A7 2.10320 -0.00002 0.00000 0.00018 0.00018 2.10338 A8 2.06282 0.00004 0.00000 -0.00002 -0.00002 2.06280 A9 2.06291 -0.00001 0.00000 -0.00020 -0.00020 2.06271 A10 1.00820 0.00005 0.00000 -0.00051 -0.00051 1.00769 A11 2.07710 -0.00002 0.00000 -0.00015 -0.00015 2.07695 A12 2.07509 -0.00003 0.00000 -0.00028 -0.00028 2.07481 A13 2.45529 -0.00007 0.00000 -0.00148 -0.00148 2.45380 A14 1.69302 0.00006 0.00000 0.00183 0.00183 1.69485 A15 1.98648 0.00001 0.00000 0.00011 0.00011 1.98659 A16 1.00755 -0.00010 0.00000 0.00027 0.00027 1.00783 A17 1.69442 0.00002 0.00000 -0.00041 -0.00041 1.69401 A18 2.45296 0.00005 0.00000 0.00143 0.00143 2.45439 A19 2.07551 -0.00006 0.00000 -0.00107 -0.00107 2.07444 A20 2.07762 0.00007 0.00000 -0.00017 -0.00017 2.07746 A21 1.98656 -0.00002 0.00000 0.00002 0.00002 1.98658 A22 2.10330 -0.00008 0.00000 -0.00040 -0.00040 2.10290 A23 2.06265 0.00005 0.00000 0.00029 0.00029 2.06295 A24 2.06269 0.00003 0.00000 0.00030 0.00030 2.06299 A25 1.00822 0.00007 0.00000 -0.00052 -0.00052 1.00771 A26 1.69365 0.00004 0.00000 0.00088 0.00088 1.69454 A27 2.45481 -0.00006 0.00000 -0.00081 -0.00081 2.45400 A28 2.07453 0.00001 0.00000 0.00022 0.00022 2.07476 A29 2.07748 -0.00005 0.00000 -0.00022 -0.00022 2.07726 A30 1.98636 0.00002 0.00000 0.00013 0.00013 1.98649 D1 0.76338 0.00002 0.00000 -0.00025 -0.00025 0.76313 D2 -2.02415 0.00000 0.00000 -0.00008 -0.00008 -2.02424 D3 3.10253 -0.00003 0.00000 0.00033 0.00033 3.10286 D4 0.31499 -0.00005 0.00000 0.00050 0.00050 0.31549 D5 -0.62457 0.00002 0.00000 -0.00018 -0.00018 -0.62475 D6 2.87108 0.00000 0.00000 -0.00002 -0.00002 2.87106 D7 -3.14090 0.00000 0.00000 -0.00067 -0.00067 -3.14157 D8 1.05120 0.00002 0.00000 -0.00047 -0.00047 1.05073 D9 -1.43389 0.00002 0.00000 -0.00125 -0.00124 -1.43513 D10 1.43695 -0.00002 0.00000 -0.00103 -0.00103 1.43592 D11 -0.65413 0.00001 0.00000 -0.00083 -0.00083 -0.65496 D12 -3.13922 0.00000 0.00000 -0.00161 -0.00161 -3.14082 D13 -1.04952 -0.00004 0.00000 -0.00083 -0.00083 -1.05035 D14 -3.14059 -0.00002 0.00000 -0.00063 -0.00063 -3.14123 D15 0.65750 -0.00002 0.00000 -0.00141 -0.00140 0.65610 D16 -0.76294 -0.00010 0.00000 -0.00045 -0.00045 -0.76339 D17 -3.10366 -0.00003 0.00000 0.00135 0.00135 -3.10231 D18 0.62343 0.00004 0.00000 0.00190 0.00190 0.62533 D19 2.02457 -0.00008 0.00000 -0.00058 -0.00058 2.02399 D20 -0.31615 0.00000 0.00000 0.00122 0.00122 -0.31492 D21 -2.87224 0.00006 0.00000 0.00177 0.00177 -2.87047 D22 -3.14083 -0.00004 0.00000 -0.00152 -0.00152 3.14084 D23 -1.04893 -0.00010 0.00000 -0.00260 -0.00260 -1.05153 D24 1.43500 -0.00001 0.00000 -0.00089 -0.00089 1.43411 D25 -1.43468 0.00003 0.00000 -0.00165 -0.00165 -1.43633 D26 0.65722 -0.00004 0.00000 -0.00273 -0.00273 0.65448 D27 3.14114 0.00006 0.00000 -0.00102 -0.00102 3.14012 D28 1.05019 0.00005 0.00000 -0.00009 -0.00009 1.05010 D29 -3.14110 -0.00001 0.00000 -0.00117 -0.00117 3.14092 D30 -0.65717 0.00008 0.00000 0.00054 0.00054 -0.65663 D31 0.76337 0.00000 0.00000 -0.00007 -0.00007 0.76330 D32 -2.02322 -0.00003 0.00000 -0.00073 -0.00073 -2.02396 D33 -0.62415 -0.00001 0.00000 -0.00050 -0.00050 -0.62466 D34 2.87244 -0.00004 0.00000 -0.00117 -0.00117 2.87127 D35 3.10103 0.00001 0.00000 0.00174 0.00174 3.10277 D36 0.31444 -0.00002 0.00000 0.00107 0.00107 0.31551 D37 -0.76300 -0.00009 0.00000 -0.00059 -0.00058 -0.76359 D38 0.62466 -0.00001 0.00000 0.00010 0.00010 0.62477 D39 -3.10303 -0.00005 0.00000 0.00039 0.00039 -3.10264 D40 2.02358 -0.00006 0.00000 0.00008 0.00008 2.02366 D41 -2.87194 0.00003 0.00000 0.00076 0.00076 -2.87117 D42 -0.31644 -0.00001 0.00000 0.00105 0.00105 -0.31539 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003917 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-6.080953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961671 0.279542 0.562802 2 6 0 -4.560702 0.867794 -0.630249 3 6 0 -3.582671 0.272024 -1.416767 4 6 0 -3.313309 0.503645 1.709961 5 6 0 -2.335620 -0.092915 0.923737 6 6 0 -1.934536 0.495309 -0.269222 7 1 0 -5.694993 0.780172 1.170561 8 1 0 -4.757389 1.916074 -0.771315 9 1 0 -2.139572 -1.141314 1.064767 10 1 0 -1.889763 1.566905 -0.329899 11 1 0 -1.201679 -0.005333 -0.877512 12 1 0 -5.006007 -0.792053 0.623764 13 1 0 -3.264494 0.767089 -2.317570 14 1 0 -3.545079 -0.799997 -1.474366 15 1 0 -3.350264 1.575751 1.766601 16 1 0 -3.631982 0.009598 2.611116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 C 2.412549 1.389280 0.000000 4 C 2.020717 2.676785 3.146845 0.000000 5 C 2.676779 2.879032 2.676990 1.389211 0.000000 6 C 3.146803 2.676908 2.020659 2.412105 1.389255 7 H 1.075994 2.130073 3.378518 2.457609 3.479740 8 H 2.121282 1.075861 2.121196 3.199540 3.574102 9 H 3.199226 3.573719 3.199698 2.121278 1.075855 10 H 3.448310 2.777207 2.392475 2.705186 2.127297 11 H 4.036484 3.479443 2.456999 3.378322 2.130257 12 H 1.074243 2.127425 2.705903 2.392464 2.776642 13 H 3.378559 2.130106 1.075998 4.036434 3.479725 14 H 2.705955 2.127334 1.074225 3.448643 2.777347 15 H 2.392891 2.776915 3.447833 1.074238 2.127056 16 H 2.456936 3.479291 4.036724 1.075971 2.130330 6 7 8 9 10 6 C 0.000000 7 H 4.036726 0.000000 8 H 3.199871 2.437264 0.000000 9 H 2.121344 4.042811 4.424001 0.000000 10 H 1.074246 4.165345 2.922335 3.056460 0.000000 11 H 1.075982 5.000149 4.043038 2.437733 1.801465 12 H 3.447994 1.801550 3.056470 2.921116 4.023075 13 H 2.457312 4.251418 2.437172 4.043223 2.545669 14 H 2.392497 3.756954 3.056308 2.922182 3.106783 15 H 2.704851 2.546756 2.921787 3.056270 2.555084 16 H 3.378399 2.631539 4.042528 2.437843 3.756340 11 12 13 14 15 11 H 0.000000 12 H 4.164813 0.000000 13 H 2.631655 3.757025 0.000000 14 H 2.545437 2.556662 1.801522 0.000000 15 H 3.756006 3.107099 4.164343 4.023183 0.000000 16 H 4.251719 2.545615 5.000078 4.165832 1.801501 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 -0.976762 -1.206514 -0.256916 2 6 0 -1.412462 -0.000439 0.277629 3 6 0 -0.977512 1.206035 -0.256540 4 6 0 0.977505 -1.205767 0.257027 5 6 0 1.412457 0.000273 -0.277941 6 6 0 0.976907 1.206338 0.256597 7 1 0 -1.300521 -2.126093 0.198404 8 1 0 -1.804444 -0.000660 1.279540 9 1 0 1.803919 0.000159 -1.280050 10 1 0 0.822954 1.278164 1.317326 11 1 0 1.299990 2.126087 -0.198833 12 1 0 -0.822293 -1.278324 -1.317567 13 1 0 -1.301374 2.125325 0.199302 14 1 0 -0.823632 1.278338 -1.317225 15 1 0 0.823586 -1.276919 1.317797 16 1 0 1.301015 -2.125632 -0.197839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906365 4.0332973 2.4715555 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 231.7550216525 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000086 -0.000135 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322365 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037740 0.000066966 -0.000067175 2 6 -0.000018206 -0.000019661 0.000002230 3 6 -0.000012537 0.000028655 0.000041625 4 6 -0.000049029 0.000004362 0.000008386 5 6 0.000024245 -0.000012382 -0.000005520 6 6 -0.000007473 -0.000022714 -0.000046758 7 1 0.000010461 -0.000010861 0.000020174 8 1 0.000003511 -0.000003998 0.000017302 9 1 0.000000564 0.000006588 -0.000009099 10 1 -0.000007252 -0.000004255 0.000002984 11 1 0.000015833 -0.000006218 0.000015753 12 1 0.000003903 0.000007043 -0.000002987 13 1 -0.000003796 -0.000013129 -0.000002798 14 1 0.000015653 -0.000009764 0.000010556 15 1 -0.000043200 0.000003144 0.000001798 16 1 0.000029583 -0.000013779 0.000013527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067175 RMS 0.000023018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073958 RMS 0.000016235 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12416 0.00402 0.00822 0.01816 0.02002 Eigenvalues --- 0.02194 0.02369 0.02632 0.02969 0.03231 Eigenvalues --- 0.03633 0.03866 0.04610 0.05366 0.06298 Eigenvalues --- 0.07676 0.08547 0.10053 0.11571 0.11900 Eigenvalues --- 0.12399 0.13009 0.15043 0.15196 0.15884 Eigenvalues --- 0.16553 0.18598 0.31935 0.36027 0.36036 Eigenvalues --- 0.36048 0.36066 0.36071 0.36101 0.36128 Eigenvalues --- 0.36134 0.36372 0.36398 0.43706 0.46907 Eigenvalues --- 0.51466 0.544341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 A25 D20 A10 1 0.27842 0.25520 -0.24159 0.22943 -0.21956 D17 A16 A1 D40 D42 1 0.20817 0.20473 0.20161 0.19372 0.19338 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.14881 0.00000 -0.12416 2 R2 -0.65879 0.05320 0.00001 0.00402 3 R3 0.00172 0.00231 -0.00001 0.00822 4 R4 0.00143 0.00872 0.00002 0.01816 5 R5 -0.03253 -0.12648 -0.00001 0.02002 6 R6 0.00000 0.00212 -0.00001 0.02194 7 R7 0.65879 -0.05608 0.00000 0.02369 8 R8 -0.00172 -0.00054 0.00000 0.02632 9 R9 -0.00143 -0.00792 -0.00002 0.02969 10 R10 -0.03256 0.13026 -0.00001 0.03231 11 R11 -0.00143 0.00861 -0.00001 0.03633 12 R12 -0.00172 0.00032 0.00000 0.03866 13 R13 0.03255 -0.15048 -0.00004 0.04610 14 R14 0.00000 -0.00020 0.00002 0.05366 15 R15 0.00143 -0.00698 -0.00001 0.06298 16 R16 0.00172 -0.00410 -0.00001 0.07676 17 A1 0.07331 0.20161 0.00001 0.08547 18 A2 -0.00248 -0.09752 -0.00002 0.10053 19 A3 -0.01444 -0.06127 -0.00001 0.11571 20 A4 -0.01704 0.06389 0.00001 0.11900 21 A5 0.00892 0.01900 -0.00001 0.12399 22 A6 -0.01567 -0.02735 0.00002 0.13009 23 A7 0.00001 0.00950 -0.00004 0.15043 24 A8 0.00843 -0.00609 -0.00001 0.15196 25 A9 -0.00844 0.00377 0.00005 0.15884 26 A10 -0.07332 -0.21956 -0.00003 0.16553 27 A11 0.00245 0.06345 0.00001 0.18598 28 A12 0.01447 0.03681 0.00006 0.31935 29 A13 0.01705 -0.01512 -0.00001 0.36027 30 A14 -0.00894 0.00489 0.00000 0.36036 31 A15 0.01567 0.02811 0.00000 0.36048 32 A16 -0.07334 0.20473 0.00000 0.36066 33 A17 -0.00895 0.05214 -0.00001 0.36071 34 A18 0.01710 -0.03103 0.00000 0.36101 35 A19 0.01442 -0.01842 0.00000 0.36128 36 A20 0.00248 -0.09857 0.00000 0.36134 37 A21 0.01568 -0.01787 0.00000 0.36372 38 A22 0.00000 0.01594 -0.00001 0.36398 39 A23 -0.00843 -0.00510 0.00004 0.43706 40 A24 0.00843 0.01027 -0.00001 0.46907 41 A25 0.07333 -0.24159 0.00002 0.51466 42 A26 0.00895 -0.06380 -0.00009 0.54434 43 A27 -0.01709 0.06409 0.000001000.00000 44 A28 -0.01443 0.00296 0.000001000.00000 45 A29 -0.00247 0.10873 0.000001000.00000 46 A30 -0.01567 0.02205 0.000001000.00000 47 D1 0.06171 0.13647 0.000001000.00000 48 D2 0.06337 0.11325 0.000001000.00000 49 D3 0.05398 0.27842 0.000001000.00000 50 D4 0.05564 0.25520 0.000001000.00000 51 D5 -0.01087 -0.07165 0.000001000.00000 52 D6 -0.00921 -0.09486 0.000001000.00000 53 D7 0.00005 0.12882 0.000001000.00000 54 D8 0.03928 0.03068 0.000001000.00000 55 D9 0.08783 0.00136 0.000001000.00000 56 D10 -0.08780 0.08873 0.000001000.00000 57 D11 -0.04857 -0.00941 0.000001000.00000 58 D12 -0.00002 -0.03873 0.000001000.00000 59 D13 -0.03920 -0.00143 0.000001000.00000 60 D14 0.00003 -0.09957 0.000001000.00000 61 D15 0.04858 -0.12889 0.000001000.00000 62 D16 0.06171 0.13309 0.000001000.00000 63 D17 0.05399 0.20817 0.000001000.00000 64 D18 -0.01087 -0.03625 0.000001000.00000 65 D19 0.06339 0.15435 0.000001000.00000 66 D20 0.05567 0.22943 0.000001000.00000 67 D21 -0.00919 -0.01499 0.000001000.00000 68 D22 -0.00003 0.11647 0.000001000.00000 69 D23 0.03922 0.01535 0.000001000.00000 70 D24 0.08780 0.02990 0.000001000.00000 71 D25 -0.08781 -0.02290 0.000001000.00000 72 D26 -0.04856 -0.12403 0.000001000.00000 73 D27 0.00002 -0.10948 0.000001000.00000 74 D28 -0.03926 0.02762 0.000001000.00000 75 D29 -0.00001 -0.07351 0.000001000.00000 76 D30 0.04858 -0.05896 0.000001000.00000 77 D31 -0.06172 0.16133 0.000001000.00000 78 D32 -0.06338 0.09303 0.000001000.00000 79 D33 0.01085 -0.06203 0.000001000.00000 80 D34 0.00919 -0.13033 0.000001000.00000 81 D35 -0.05402 0.19103 0.000001000.00000 82 D36 -0.05568 0.12274 0.000001000.00000 83 D37 -0.06174 0.12847 0.000001000.00000 84 D38 0.01085 -0.12429 0.000001000.00000 85 D39 -0.05402 0.12813 0.000001000.00000 86 D40 -0.06342 0.19372 0.000001000.00000 87 D41 0.00917 -0.05904 0.000001000.00000 88 D42 -0.05570 0.19338 0.000001000.00000 RFO step: Lambda0=4.043584911D-12 Lambda=-2.12429984D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039524 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00007 0.00000 -0.00010 -0.00010 2.62532 R2 5.94660 -0.00002 0.00000 -0.00026 -0.00026 5.94634 R3 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.62536 -0.00003 0.00000 0.00000 0.00000 2.62536 R6 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R7 5.94668 -0.00002 0.00000 -0.00023 -0.00023 5.94645 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.62523 0.00006 0.00000 0.00007 0.00007 2.62530 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R13 2.62531 0.00002 0.00000 -0.00001 -0.00001 2.62530 R14 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 1.00780 0.00001 0.00000 0.00000 0.00000 1.00780 A2 2.07686 0.00000 0.00000 0.00018 0.00018 2.07704 A3 2.07489 0.00000 0.00000 -0.00024 -0.00024 2.07465 A4 2.45444 0.00001 0.00000 -0.00001 -0.00001 2.45442 A5 1.69421 -0.00001 0.00000 0.00011 0.00011 1.69433 A6 1.98662 0.00000 0.00000 -0.00006 -0.00006 1.98656 A7 2.10338 0.00001 0.00000 -0.00022 -0.00022 2.10317 A8 2.06280 -0.00002 0.00000 0.00004 0.00004 2.06284 A9 2.06271 0.00000 0.00000 0.00010 0.00010 2.06281 A10 1.00769 0.00000 0.00000 0.00007 0.00007 1.00776 A11 2.07695 -0.00001 0.00000 0.00005 0.00005 2.07700 A12 2.07481 0.00001 0.00000 0.00002 0.00002 2.07483 A13 2.45380 0.00002 0.00000 0.00032 0.00032 2.45413 A14 1.69485 -0.00001 0.00000 -0.00035 -0.00035 1.69450 A15 1.98659 0.00000 0.00000 -0.00003 -0.00003 1.98656 A16 1.00783 -0.00001 0.00000 -0.00005 -0.00005 1.00778 A17 1.69401 0.00000 0.00000 0.00035 0.00035 1.69436 A18 2.45439 0.00001 0.00000 -0.00017 -0.00017 2.45422 A19 2.07444 0.00002 0.00000 0.00035 0.00035 2.07480 A20 2.07746 0.00000 0.00000 -0.00043 -0.00043 2.07703 A21 1.98658 -0.00001 0.00000 0.00001 0.00001 1.98659 A22 2.10290 0.00003 0.00000 0.00027 0.00027 2.10316 A23 2.06295 -0.00001 0.00000 -0.00009 -0.00009 2.06285 A24 2.06299 -0.00002 0.00000 -0.00014 -0.00014 2.06284 A25 1.00771 -0.00001 0.00000 0.00006 0.00006 1.00777 A26 1.69454 -0.00001 0.00000 -0.00020 -0.00020 1.69434 A27 2.45400 0.00002 0.00000 0.00038 0.00038 2.45438 A28 2.07476 -0.00001 0.00000 -0.00003 -0.00003 2.07473 A29 2.07726 0.00001 0.00000 -0.00016 -0.00016 2.07710 A30 1.98649 0.00000 0.00000 0.00001 0.00001 1.98650 D1 0.76313 -0.00003 0.00000 0.00006 0.00006 0.76320 D2 -2.02424 -0.00001 0.00000 0.00027 0.00027 -2.02397 D3 3.10286 -0.00002 0.00000 -0.00001 -0.00001 3.10285 D4 0.31549 0.00000 0.00000 0.00019 0.00019 0.31568 D5 -0.62475 -0.00001 0.00000 -0.00026 -0.00026 -0.62502 D6 2.87106 0.00000 0.00000 -0.00006 -0.00006 2.87100 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 1.05073 0.00000 0.00000 -0.00008 -0.00008 1.05066 D9 -1.43513 -0.00001 0.00000 -0.00036 -0.00036 -1.43549 D10 1.43592 -0.00001 0.00000 -0.00029 -0.00029 1.43563 D11 -0.65496 -0.00001 0.00000 -0.00037 -0.00037 -0.65533 D12 -3.14082 -0.00002 0.00000 -0.00066 -0.00066 -3.14148 D13 -1.05035 0.00001 0.00000 -0.00035 -0.00035 -1.05070 D14 -3.14123 0.00000 0.00000 -0.00044 -0.00044 3.14152 D15 0.65610 0.00000 0.00000 -0.00073 -0.00073 0.65537 D16 -0.76339 0.00003 0.00000 0.00023 0.00023 -0.76316 D17 -3.10231 0.00001 0.00000 -0.00015 -0.00015 -3.10246 D18 0.62533 0.00000 0.00000 -0.00021 -0.00021 0.62513 D19 2.02399 0.00001 0.00000 0.00002 0.00002 2.02402 D20 -0.31492 -0.00001 0.00000 -0.00036 -0.00036 -0.31528 D21 -2.87047 -0.00002 0.00000 -0.00042 -0.00042 -2.87088 D22 3.14084 0.00001 0.00000 0.00077 0.00077 -3.14158 D23 -1.05153 0.00004 0.00000 0.00097 0.00097 -1.05056 D24 1.43411 0.00003 0.00000 0.00145 0.00145 1.43556 D25 -1.43633 -0.00001 0.00000 0.00078 0.00078 -1.43555 D26 0.65448 0.00001 0.00000 0.00098 0.00098 0.65547 D27 3.14012 0.00001 0.00000 0.00146 0.00146 3.14159 D28 1.05010 -0.00001 0.00000 0.00053 0.00053 1.05063 D29 3.14092 0.00001 0.00000 0.00073 0.00073 -3.14154 D30 -0.65663 0.00000 0.00000 0.00121 0.00121 -0.65542 D31 0.76330 -0.00001 0.00000 -0.00010 -0.00010 0.76320 D32 -2.02396 -0.00001 0.00000 -0.00016 -0.00016 -2.02412 D33 -0.62466 0.00001 0.00000 -0.00029 -0.00029 -0.62495 D34 2.87127 0.00001 0.00000 -0.00035 -0.00035 2.87093 D35 3.10277 0.00000 0.00000 -0.00017 -0.00017 3.10260 D36 0.31551 0.00001 0.00000 -0.00023 -0.00023 0.31529 D37 -0.76359 0.00002 0.00000 0.00041 0.00041 -0.76318 D38 0.62477 0.00000 0.00000 0.00020 0.00020 0.62497 D39 -3.10264 0.00000 0.00000 -0.00011 -0.00011 -3.10275 D40 2.02366 0.00002 0.00000 0.00048 0.00048 2.02414 D41 -2.87117 0.00000 0.00000 0.00027 0.00027 -2.87090 D42 -0.31539 0.00000 0.00000 -0.00004 -0.00004 -0.31543 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.062160D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 3.1468 5.9361 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 1.5529 5.9361 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5089 1.3162 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7429 29.3628 111.3466 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9953 121.8661 109.9729 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8823 121.825 109.9672 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6289 145.9668 108.3449 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0713 95.2508 109.4072 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.825 116.3086 107.7155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5149 124.8088 124.8099 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1897 119.6776 115.5028 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1844 115.5055 119.6793 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7361 111.3486 29.3677 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0007 109.9716 121.8672 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8779 109.9691 121.8244 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5925 108.3437 145.966 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1076 109.4064 95.2463 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8233 107.7146 116.3081 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7443 111.3466 29.3628 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0596 109.4072 95.2508 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6263 108.3449 145.9668 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8568 109.9672 121.825 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0296 109.9729 121.8661 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8225 107.7155 116.3086 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4871 124.8099 124.8088 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1981 115.5028 119.6776 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2005 119.6793 115.5055 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7373 29.3677 111.3486 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0898 95.2463 109.4064 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6038 145.966 108.3437 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.875 121.8244 109.9691 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0181 121.8672 109.9716 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 116.3081 107.7146 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7242 26.8352 114.6635 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9803 -152.0806 -64.2999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7807 179.1028 -125.2317 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0762 0.1871 55.8049 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7956 -1.1029 -6.7737 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4999 179.9813 174.2629 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9989 179.9807 -179.9975 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2025 23.5461 58.2363 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2269 -135.0702 -58.9368 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2722 135.0589 58.9407 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5264 -21.3757 -62.8256 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9559 -179.992 -179.9986 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1804 -23.5825 -58.2345 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0209 179.983 179.9992 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5915 21.3667 62.8262 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7392 -114.6755 -26.8481 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7494 125.2208 -179.1003 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8288 6.7635 1.0929 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9663 64.2808 152.0751 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0438 -55.8229 -0.1772 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4656 -174.2802 -179.984 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0432 -179.9975 179.9807 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2481 -58.2345 -23.5825 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.1686 58.9407 135.0589 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2959 -58.9368 -135.0702 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.4992 62.8262 21.3667 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9159 -179.9986 -179.992 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1661 58.2363 23.5461 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0388 179.9992 179.983 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.6221 -62.8256 -21.3757 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7337 114.6635 26.8352 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9643 -64.2999 -152.0806 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7901 -6.7737 -1.1029 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5119 174.2629 179.9813 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7756 -125.2317 179.1028 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0776 55.8049 0.1871 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7503 -26.8481 -114.6755 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7964 1.0929 6.7635 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7682 -179.1003 125.2208 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9472 152.0751 64.2808 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5061 -179.984 -174.2802 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0707 -0.1772 -55.8229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961671 0.279542 0.562802 2 6 0 -4.560702 0.867794 -0.630249 3 6 0 -3.582671 0.272024 -1.416767 4 6 0 -3.313309 0.503645 1.709961 5 6 0 -2.335620 -0.092915 0.923737 6 6 0 -1.934536 0.495309 -0.269222 7 1 0 -5.694993 0.780172 1.170561 8 1 0 -4.757389 1.916074 -0.771315 9 1 0 -2.139572 -1.141314 1.064767 10 1 0 -1.889763 1.566905 -0.329899 11 1 0 -1.201679 -0.005333 -0.877512 12 1 0 -5.006007 -0.792053 0.623764 13 1 0 -3.264494 0.767089 -2.317570 14 1 0 -3.545079 -0.799997 -1.474366 15 1 0 -3.350264 1.575751 1.766601 16 1 0 -3.631982 0.009598 2.611116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 C 2.412549 1.389280 0.000000 4 C 2.020717 2.676785 3.146845 0.000000 5 C 2.676779 2.879032 2.676990 1.389211 0.000000 6 C 3.146803 2.676908 2.020659 2.412105 1.389255 7 H 1.075994 2.130073 3.378518 2.457609 3.479740 8 H 2.121282 1.075861 2.121196 3.199540 3.574102 9 H 3.199226 3.573719 3.199698 2.121278 1.075855 10 H 3.448310 2.777207 2.392475 2.705186 2.127297 11 H 4.036484 3.479443 2.456999 3.378322 2.130257 12 H 1.074243 2.127425 2.705903 2.392464 2.776642 13 H 3.378559 2.130106 1.075998 4.036434 3.479725 14 H 2.705955 2.127334 1.074225 3.448643 2.777347 15 H 2.392891 2.776915 3.447833 1.074238 2.127056 16 H 2.456936 3.479291 4.036724 1.075971 2.130330 6 7 8 9 10 6 C 0.000000 7 H 4.036726 0.000000 8 H 3.199871 2.437264 0.000000 9 H 2.121344 4.042811 4.424001 0.000000 10 H 1.074246 4.165345 2.922335 3.056460 0.000000 11 H 1.075982 5.000149 4.043038 2.437733 1.801465 12 H 3.447994 1.801550 3.056470 2.921116 4.023075 13 H 2.457312 4.251418 2.437172 4.043223 2.545669 14 H 2.392497 3.756954 3.056308 2.922182 3.106783 15 H 2.704851 2.546756 2.921787 3.056270 2.555084 16 H 3.378399 2.631539 4.042528 2.437843 3.756340 11 12 13 14 15 11 H 0.000000 12 H 4.164813 0.000000 13 H 2.631655 3.757025 0.000000 14 H 2.545437 2.556662 1.801522 0.000000 15 H 3.756006 3.107099 4.164343 4.023183 0.000000 16 H 4.251719 2.545615 5.000078 4.165832 1.801501 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 -0.976762 -1.206514 -0.256916 2 6 0 -1.412462 -0.000439 0.277629 3 6 0 -0.977512 1.206035 -0.256540 4 6 0 0.977505 -1.205767 0.257027 5 6 0 1.412457 0.000273 -0.277941 6 6 0 0.976907 1.206338 0.256597 7 1 0 -1.300521 -2.126093 0.198404 8 1 0 -1.804444 -0.000660 1.279540 9 1 0 1.803919 0.000159 -1.280050 10 1 0 0.822954 1.278164 1.317326 11 1 0 1.299990 2.126087 -0.198833 12 1 0 -0.822293 -1.278324 -1.317567 13 1 0 -1.301374 2.125325 0.199302 14 1 0 -0.823632 1.278338 -1.317225 15 1 0 0.823586 -1.276919 1.317797 16 1 0 1.301015 -2.125632 -0.197839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906365 4.0332973 2.4715555 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03225 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20671 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57355 0.88002 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12132 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48859 1.61263 1.62749 1.67681 Alpha virt. eigenvalues -- 1.77716 1.95824 2.00061 2.28237 2.30803 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373011 0.438465 -0.112784 0.093339 -0.055808 -0.018452 2 C 0.438465 5.303674 0.438433 -0.055783 -0.052654 -0.055770 3 C -0.112784 0.438433 5.373075 -0.018453 -0.055784 0.093328 4 C 0.093339 -0.055783 -0.018453 5.373032 0.438453 -0.112930 5 C -0.055808 -0.052654 -0.055784 0.438453 5.303798 0.438493 6 C -0.018452 -0.055770 0.093328 -0.112930 0.438493 5.372982 7 H 0.387639 -0.044501 0.003384 -0.010529 0.001082 0.000187 8 H -0.042375 0.407692 -0.042387 0.000214 0.000010 0.000219 9 H 0.000215 0.000010 0.000217 -0.042361 0.407680 -0.042350 10 H 0.000460 -0.006379 -0.020984 0.000554 -0.049735 0.397085 11 H 0.000187 0.001082 -0.010561 0.003387 -0.044468 0.387644 12 H 0.397078 -0.049716 0.000559 -0.020993 -0.006387 0.000461 13 H 0.003384 -0.044499 0.387640 0.000187 0.001083 -0.010540 14 H 0.000555 -0.049726 0.397083 0.000460 -0.006380 -0.020983 15 H -0.020959 -0.006381 0.000460 0.397092 -0.049777 0.000552 16 H -0.010566 0.001082 0.000187 0.387646 -0.044452 0.003385 7 8 9 10 11 12 1 C 0.387639 -0.042375 0.000215 0.000460 0.000187 0.397078 2 C -0.044501 0.407692 0.000010 -0.006379 0.001082 -0.049716 3 C 0.003384 -0.042387 0.000217 -0.020984 -0.010561 0.000559 4 C -0.010529 0.000214 -0.042361 0.000554 0.003387 -0.020993 5 C 0.001082 0.000010 0.407680 -0.049735 -0.044468 -0.006387 6 C 0.000187 0.000219 -0.042350 0.397085 0.387644 0.000461 7 H 0.471769 -0.002379 -0.000016 -0.000011 0.000000 -0.024073 8 H -0.002379 0.468736 0.000004 0.000397 -0.000016 0.002273 9 H -0.000016 0.000004 0.468691 0.002273 -0.002376 0.000398 10 H -0.000011 0.000397 0.002273 0.474388 -0.024077 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024077 0.471747 -0.000011 12 H -0.024073 0.002273 0.000398 -0.000005 -0.000011 0.474382 13 H -0.000062 -0.002380 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000957 -0.000564 0.001853 15 H -0.000559 0.000397 0.002275 0.001858 -0.000042 0.000957 16 H -0.000292 -0.000016 -0.002374 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003384 0.000555 -0.020959 -0.010566 2 C -0.044499 -0.049726 -0.006381 0.001082 3 C 0.387640 0.397083 0.000460 0.000187 4 C 0.000187 0.000460 0.397092 0.387646 5 C 0.001083 -0.006380 -0.049777 -0.044452 6 C -0.010540 -0.020983 0.000552 0.003385 7 H -0.000062 -0.000042 -0.000559 -0.000292 8 H -0.002380 0.002274 0.000397 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002374 10 H -0.000562 0.000957 0.001858 -0.000042 11 H -0.000292 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001853 0.000957 -0.000562 13 H 0.471793 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474379 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474402 -0.024069 16 H 0.000000 -0.000011 -0.024069 0.471702 Mulliken charges: 1 1 C -0.433391 2 C -0.225029 3 C -0.433414 4 C -0.433315 5 C -0.225154 6 C -0.433312 7 H 0.218401 8 H 0.207337 9 H 0.207334 10 H 0.223822 11 H 0.218422 12 H 0.223827 13 H 0.218392 14 H 0.223829 15 H 0.223808 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008838 2 C -0.017692 3 C 0.008806 4 C 0.008936 5 C -0.017820 6 C 0.008932 Electronic spatial extent (au): = 569.9078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0003 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6418 ZZ= -36.8753 XY= -0.0023 XZ= -2.0238 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3223 ZZ= 2.0888 XY= -0.0023 XZ= -2.0238 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0074 YYY= -0.0022 ZZZ= -0.0008 XYY= -0.0003 XXY= -0.0028 XXZ= 0.0049 XZZ= 0.0019 YZZ= 0.0018 YYZ= -0.0010 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6816 YYYY= -308.2087 ZZZZ= -86.5028 XXXY= -0.0138 XXXZ= -13.2316 YYYX= -0.0039 YYYZ= 0.0000 ZZZX= -2.6512 ZZZY= 0.0007 XXYY= -111.4879 XXZZ= -73.4650 YYZZ= -68.8254 XXYZ= -0.0026 YYXZ= -4.0241 ZZXY= -0.0020 N-N= 2.317550216525D+02 E-N=-1.001850778584D+03 KE= 2.312264786796D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|DAW11|28-Nov-2013|0 ||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||Boat TS||0,1|C ,-4.9616713917,0.2795416539,0.5628018418|C,-4.5607020795,0.8677942272, -0.6302490965|C,-3.582670515,0.2720240667,-1.4167672586|C,-3.313308612 4,0.5036447234,1.7099613333|C,-2.3356201885,-0.0929148843,0.9237373822 |C,-1.934535624,0.49530864,-0.2692221229|H,-5.6949928224,0.7801724127, 1.1705608701|H,-4.7573886207,1.9160744516,-0.7713152276|H,-2.139571853 3,-1.1413136755,1.0647669501|H,-1.8897632833,1.5669052176,-0.329898587 6|H,-1.2016790932,-0.0053332696,-0.8775122687|H,-5.0060068363,-0.79205 31991,0.6237636726|H,-3.2644938402,0.7670890658,-2.3175702673|H,-3.545 0793464,-0.7999968956,-1.4743661374|H,-3.350263627,1.5757514774,1.7666 01402|H,-3.6319816062,0.0095984078,2.6111155345||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6193224|RMSD=6.336e-009|RMSF=2.302e-005|Dipole=- 0.0001451,0.0001415,0.0000066|Quadrupole=-2.1154898,1.868153,0.2473368 ,-0.5244642,-3.1925526,-0.3636633|PG=C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:33:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.chk" ------- Boat TS ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9616713917,0.2795416539,0.5628018418 C,0,-4.5607020795,0.8677942272,-0.6302490965 C,0,-3.582670515,0.2720240667,-1.4167672586 C,0,-3.3133086124,0.5036447234,1.7099613333 C,0,-2.3356201885,-0.0929148843,0.9237373822 C,0,-1.934535624,0.49530864,-0.2692221229 H,0,-5.6949928224,0.7801724127,1.1705608701 H,0,-4.7573886207,1.9160744516,-0.7713152276 H,0,-2.1395718533,-1.1413136755,1.0647669501 H,0,-1.8897632833,1.5669052176,-0.3298985876 H,0,-1.2016790932,-0.0053332696,-0.8775122687 H,0,-5.0060068363,-0.7920531991,0.6237636726 H,0,-3.2644938402,0.7670890658,-2.3175702673 H,0,-3.5450793464,-0.7999968956,-1.4743661374 H,0,-3.350263627,1.5757514774,1.766601402 H,0,-3.6319816062,0.0095984078,2.6111155345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1468 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7429 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9953 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8823 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6289 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0713 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.825 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5149 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1897 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1844 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7361 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8779 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.5925 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1076 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8233 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7443 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0596 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6263 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8568 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0296 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8225 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4871 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1981 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.2005 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7373 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0898 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6038 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.875 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0181 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7242 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9803 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7807 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0762 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7956 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4999 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9989 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2025 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2269 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2722 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5264 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9559 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1804 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -179.9791 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5915 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7392 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7494 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8288 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9663 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0438 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4656 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9568 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2481 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.1686 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2959 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.4992 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9159 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1661 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9612 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.6221 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7337 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9643 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7901 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5119 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7756 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0776 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7503 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7964 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7682 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9472 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5061 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0707 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 -4.961671 0.279542 0.562802 2 6 0 -4.560702 0.867794 -0.630249 3 6 0 -3.582671 0.272024 -1.416767 4 6 0 -3.313309 0.503645 1.709961 5 6 0 -2.335620 -0.092915 0.923737 6 6 0 -1.934536 0.495309 -0.269222 7 1 0 -5.694993 0.780172 1.170561 8 1 0 -4.757389 1.916074 -0.771315 9 1 0 -2.139572 -1.141314 1.064767 10 1 0 -1.889763 1.566905 -0.329899 11 1 0 -1.201679 -0.005333 -0.877512 12 1 0 -5.006007 -0.792053 0.623764 13 1 0 -3.264494 0.767089 -2.317570 14 1 0 -3.545079 -0.799997 -1.474366 15 1 0 -3.350264 1.575751 1.766601 16 1 0 -3.631982 0.009598 2.611116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 C 2.412549 1.389280 0.000000 4 C 2.020717 2.676785 3.146845 0.000000 5 C 2.676779 2.879032 2.676990 1.389211 0.000000 6 C 3.146803 2.676908 2.020659 2.412105 1.389255 7 H 1.075994 2.130073 3.378518 2.457609 3.479740 8 H 2.121282 1.075861 2.121196 3.199540 3.574102 9 H 3.199226 3.573719 3.199698 2.121278 1.075855 10 H 3.448310 2.777207 2.392475 2.705186 2.127297 11 H 4.036484 3.479443 2.456999 3.378322 2.130257 12 H 1.074243 2.127425 2.705903 2.392464 2.776642 13 H 3.378559 2.130106 1.075998 4.036434 3.479725 14 H 2.705955 2.127334 1.074225 3.448643 2.777347 15 H 2.392891 2.776915 3.447833 1.074238 2.127056 16 H 2.456936 3.479291 4.036724 1.075971 2.130330 6 7 8 9 10 6 C 0.000000 7 H 4.036726 0.000000 8 H 3.199871 2.437264 0.000000 9 H 2.121344 4.042811 4.424001 0.000000 10 H 1.074246 4.165345 2.922335 3.056460 0.000000 11 H 1.075982 5.000149 4.043038 2.437733 1.801465 12 H 3.447994 1.801550 3.056470 2.921116 4.023075 13 H 2.457312 4.251418 2.437172 4.043223 2.545669 14 H 2.392497 3.756954 3.056308 2.922182 3.106783 15 H 2.704851 2.546756 2.921787 3.056270 2.555084 16 H 3.378399 2.631539 4.042528 2.437843 3.756340 11 12 13 14 15 11 H 0.000000 12 H 4.164813 0.000000 13 H 2.631655 3.757025 0.000000 14 H 2.545437 2.556662 1.801522 0.000000 15 H 3.756006 3.107099 4.164343 4.023183 0.000000 16 H 4.251719 2.545615 5.000078 4.165832 1.801501 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 -0.976762 -1.206514 -0.256916 2 6 0 -1.412462 -0.000439 0.277629 3 6 0 -0.977512 1.206035 -0.256540 4 6 0 0.977505 -1.205767 0.257027 5 6 0 1.412457 0.000273 -0.277941 6 6 0 0.976907 1.206338 0.256597 7 1 0 -1.300521 -2.126093 0.198404 8 1 0 -1.804444 -0.000660 1.279540 9 1 0 1.803919 0.000159 -1.280050 10 1 0 0.822954 1.278164 1.317326 11 1 0 1.299990 2.126087 -0.198833 12 1 0 -0.822293 -1.278324 -1.317567 13 1 0 -1.301374 2.125325 0.199302 14 1 0 -0.823632 1.278338 -1.317225 15 1 0 0.823586 -1.276919 1.317797 16 1 0 1.301015 -2.125632 -0.197839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906365 4.0332973 2.4715555 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 231.7550216525 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT1.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=4724635. 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) = -231.619322365 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.69D-12 7.43D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.28D-13 2.24D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 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= 1.45D+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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.54D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03225 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20671 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57355 0.88002 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12132 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48859 1.61263 1.62749 1.67681 Alpha virt. eigenvalues -- 1.77716 1.95824 2.00061 2.28237 2.30803 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373011 0.438465 -0.112784 0.093339 -0.055808 -0.018452 2 C 0.438465 5.303674 0.438433 -0.055783 -0.052654 -0.055770 3 C -0.112784 0.438433 5.373075 -0.018453 -0.055784 0.093328 4 C 0.093339 -0.055783 -0.018453 5.373032 0.438453 -0.112930 5 C -0.055808 -0.052654 -0.055784 0.438453 5.303798 0.438493 6 C -0.018452 -0.055770 0.093328 -0.112930 0.438493 5.372982 7 H 0.387639 -0.044501 0.003384 -0.010529 0.001082 0.000187 8 H -0.042375 0.407692 -0.042387 0.000214 0.000010 0.000219 9 H 0.000215 0.000010 0.000217 -0.042361 0.407680 -0.042350 10 H 0.000460 -0.006379 -0.020984 0.000554 -0.049735 0.397085 11 H 0.000187 0.001082 -0.010561 0.003387 -0.044468 0.387644 12 H 0.397078 -0.049716 0.000559 -0.020993 -0.006387 0.000461 13 H 0.003384 -0.044499 0.387640 0.000187 0.001083 -0.010540 14 H 0.000555 -0.049726 0.397083 0.000460 -0.006380 -0.020983 15 H -0.020959 -0.006381 0.000460 0.397092 -0.049777 0.000552 16 H -0.010566 0.001082 0.000187 0.387646 -0.044452 0.003385 7 8 9 10 11 12 1 C 0.387639 -0.042375 0.000215 0.000460 0.000187 0.397078 2 C -0.044501 0.407692 0.000010 -0.006379 0.001082 -0.049716 3 C 0.003384 -0.042387 0.000217 -0.020984 -0.010561 0.000559 4 C -0.010529 0.000214 -0.042361 0.000554 0.003387 -0.020993 5 C 0.001082 0.000010 0.407680 -0.049735 -0.044468 -0.006387 6 C 0.000187 0.000219 -0.042350 0.397085 0.387644 0.000461 7 H 0.471769 -0.002379 -0.000016 -0.000011 0.000000 -0.024073 8 H -0.002379 0.468736 0.000004 0.000397 -0.000016 0.002273 9 H -0.000016 0.000004 0.468691 0.002273 -0.002376 0.000398 10 H -0.000011 0.000397 0.002273 0.474388 -0.024077 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024077 0.471747 -0.000011 12 H -0.024073 0.002273 0.000398 -0.000005 -0.000011 0.474382 13 H -0.000062 -0.002380 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000957 -0.000564 0.001853 15 H -0.000559 0.000397 0.002275 0.001858 -0.000042 0.000957 16 H -0.000292 -0.000016 -0.002374 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003384 0.000555 -0.020959 -0.010566 2 C -0.044499 -0.049726 -0.006381 0.001082 3 C 0.387640 0.397083 0.000460 0.000187 4 C 0.000187 0.000460 0.397092 0.387646 5 C 0.001083 -0.006380 -0.049777 -0.044452 6 C -0.010540 -0.020983 0.000552 0.003385 7 H -0.000062 -0.000042 -0.000559 -0.000292 8 H -0.002380 0.002274 0.000397 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002374 10 H -0.000562 0.000957 0.001858 -0.000042 11 H -0.000292 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001853 0.000957 -0.000562 13 H 0.471793 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474379 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474402 -0.024069 16 H 0.000000 -0.000011 -0.024069 0.471702 Mulliken charges: 1 1 C -0.433391 2 C -0.225029 3 C -0.433414 4 C -0.433315 5 C -0.225154 6 C -0.433312 7 H 0.218401 8 H 0.207337 9 H 0.207334 10 H 0.223822 11 H 0.218422 12 H 0.223827 13 H 0.218392 14 H 0.223829 15 H 0.223808 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008838 2 C -0.017692 3 C 0.008806 4 C 0.008936 5 C -0.017820 6 C 0.008932 APT charges: 1 1 C 0.084120 2 C -0.212303 3 C 0.084077 4 C 0.084268 5 C -0.212539 6 C 0.084296 7 H 0.018007 8 H 0.027413 9 H 0.027476 10 H -0.009712 11 H 0.018009 12 H -0.009712 13 H 0.017990 14 H -0.009711 15 H -0.009733 16 H 0.018054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092415 2 C -0.184890 3 C 0.092356 4 C 0.092589 5 C -0.185062 6 C 0.092593 Electronic spatial extent (au): = 569.9078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0003 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6418 ZZ= -36.8753 XY= -0.0023 XZ= -2.0238 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3223 ZZ= 2.0888 XY= -0.0023 XZ= -2.0238 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0074 YYY= -0.0022 ZZZ= -0.0008 XYY= -0.0003 XXY= -0.0028 XXZ= 0.0049 XZZ= 0.0019 YZZ= 0.0018 YYZ= -0.0010 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6816 YYYY= -308.2087 ZZZZ= -86.5028 XXXY= -0.0138 XXXZ= -13.2316 YYYX= -0.0039 YYYZ= 0.0000 ZZZX= -2.6512 ZZZY= 0.0007 XXYY= -111.4879 XXZZ= -73.4650 YYZZ= -68.8254 XXYZ= -0.0026 YYXZ= -4.0241 ZZXY= -0.0020 N-N= 2.317550216525D+02 E-N=-1.001850778556D+03 KE= 2.312264786629D+02 Exact polarizability: 64.157 -0.002 70.944 -5.796 -0.001 49.770 Approx polarizability: 63.858 -0.002 69.197 -7.393 -0.001 45.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8732 -1.3400 0.0005 0.0007 0.0007 2.8843 Low frequencies --- 4.7700 209.5675 395.8950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0411093 2.5573525 0.4526547 Diagonal vibrational hyperpolarizability: -0.0242964 0.0116566 0.0036694 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8732 209.5674 395.8950 Red. masses -- 9.8877 2.2191 6.7671 Frc consts -- 3.8969 0.0574 0.6249 IR Inten -- 5.8420 1.5774 0.0000 Raman Activ -- 0.0000 0.0000 16.9578 Depolar (P) -- 0.6966 0.5395 0.3833 Depolar (U) -- 0.8212 0.7009 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1627 422.0643 497.1047 Red. masses -- 4.3761 1.9980 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3611 0.0000 Raman Activ -- 17.2290 0.0001 3.8810 Depolar (P) -- 0.7500 0.7409 0.5424 Depolar (U) -- 0.8571 0.8512 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0282 574.7251 876.1763 Red. masses -- 1.5776 2.6367 1.5969 Frc consts -- 0.2592 0.5131 0.7223 IR Inten -- 1.2927 0.0000 167.4845 Raman Activ -- 0.0000 36.1963 0.2354 Depolar (P) -- 0.7433 0.7495 0.7230 Depolar (U) -- 0.8528 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.13 0.00 0.01 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.41 0.02 -0.14 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.39 0.00 -0.20 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.26 0.00 -0.15 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.12 0.02 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.31 0.03 -0.09 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.16 0.04 0.04 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.41 -0.02 -0.14 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.12 -0.02 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.31 -0.03 -0.09 10 11 12 A A A Frequencies -- 876.6712 905.1478 909.5761 Red. masses -- 1.3956 1.1815 1.1446 Frc consts -- 0.6320 0.5703 0.5580 IR Inten -- 4.1212 30.1848 0.0004 Raman Activ -- 9.5168 0.0000 0.7398 Depolar (P) -- 0.7225 0.6705 0.7500 Depolar (U) -- 0.8389 0.8028 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 -0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 0.13 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.25 0.02 0.14 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 0.36 0.00 0.13 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 -0.46 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 0.16 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 -0.36 -0.01 -0.17 0.42 -0.02 0.17 0.21 0.11 0.25 12 1 -0.11 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 0.25 -0.02 0.14 -0.42 -0.02 -0.17 0.21 -0.11 0.26 14 1 -0.11 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.36 0.01 -0.17 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0921 1087.1843 1097.1270 Red. masses -- 1.2972 1.9465 1.2733 Frc consts -- 0.7938 1.3555 0.9030 IR Inten -- 3.4948 0.0000 38.4433 Raman Activ -- 0.0000 36.3408 0.0000 Depolar (P) -- 0.3157 0.1281 0.6257 Depolar (U) -- 0.4799 0.2272 0.7698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3630 1135.3343 1137.1859 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7604 1.2929 0.7818 IR Inten -- 0.0000 4.2995 2.7745 Raman Activ -- 3.5560 0.0001 0.0000 Depolar (P) -- 0.7500 0.5853 0.7176 Depolar (U) -- 0.8571 0.7384 0.8356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.03 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.32 0.27 -0.10 0.23 0.12 -0.05 14 1 -0.23 -0.25 -0.02 -0.05 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.05 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 0.23 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8715 1221.8820 1247.2304 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0051 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9711 12.5675 7.7160 Depolar (P) -- 0.6642 0.0859 0.7500 Depolar (U) -- 0.7982 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0146 1367.8185 1391.5545 Red. masses -- 1.3424 1.4597 1.8724 Frc consts -- 1.2697 1.6090 2.1362 IR Inten -- 6.1909 2.9402 0.0000 Raman Activ -- 0.0000 0.0000 23.8740 Depolar (P) -- 0.6295 0.7106 0.2105 Depolar (U) -- 0.7727 0.8309 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8565 1414.3996 1575.2068 Red. masses -- 1.3655 1.9622 1.4006 Frc consts -- 1.6037 2.3128 2.0476 IR Inten -- 0.0000 1.1738 4.9135 Raman Activ -- 26.1231 0.0005 0.0000 Depolar (P) -- 0.7500 0.2656 0.7497 Depolar (U) -- 0.8571 0.4197 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9337 1677.6886 1679.4310 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.1980 11.5145 Raman Activ -- 18.3255 0.0001 0.0125 Depolar (P) -- 0.7500 0.7363 0.7480 Depolar (U) -- 0.8571 0.8481 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.16 0.33 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.08 -0.34 -0.05 15 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 0.07 -0.32 -0.04 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.6818 1731.9811 3299.2231 Red. masses -- 1.2186 2.5167 1.0605 Frc consts -- 2.0280 4.4480 6.8010 IR Inten -- 0.0077 0.0000 18.9793 Raman Activ -- 18.7331 3.3425 0.0758 Depolar (P) -- 0.7470 0.7500 0.5628 Depolar (U) -- 0.8552 0.8571 0.7203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.05 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 4 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.05 0.15 0.32 0.03 -0.02 -0.22 0.11 0.31 -0.16 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.27 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 10 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 11 1 0.06 -0.15 -0.34 -0.03 0.02 0.22 0.11 0.33 -0.17 12 1 0.07 0.31 -0.04 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.05 -0.15 0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 14 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 15 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.24 16 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7262 3304.0041 3306.0868 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8400 6.8075 IR Inten -- 0.0233 0.0053 42.1295 Raman Activ -- 48.5915 148.2895 0.0063 Depolar (P) -- 0.7498 0.2712 0.3433 Depolar (U) -- 0.8570 0.4267 0.5111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.34 0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.10 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 1 0.06 -0.01 -0.33 -0.04 0.01 0.22 -0.06 0.02 0.33 13 1 0.11 -0.31 -0.16 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.05 0.02 -0.33 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.33 0.17 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8340 3319.4323 3372.5553 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0343 7.4696 IR Inten -- 26.5962 0.0020 6.2467 Raman Activ -- 0.0288 320.7232 0.0017 Depolar (P) -- 0.1149 0.1407 0.7457 Depolar (U) -- 0.2062 0.2467 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 9 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.27 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1742 3378.5437 3383.0518 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4892 7.4998 IR Inten -- 0.0007 0.0005 43.2577 Raman Activ -- 124.4138 93.6964 0.0031 Depolar (P) -- 0.6448 0.7478 0.4716 Depolar (U) -- 0.7840 0.8557 0.6410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.11 -0.32 0.15 0.08 0.24 -0.11 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.39 -0.05 0.02 0.33 0.06 -0.03 -0.36 11 1 0.11 0.31 -0.15 -0.08 -0.24 0.12 0.09 0.27 -0.13 12 1 -0.06 0.03 0.39 0.05 -0.02 -0.33 0.06 -0.03 -0.36 13 1 -0.08 0.25 0.12 -0.11 0.31 0.15 0.09 -0.27 -0.13 14 1 -0.05 -0.02 0.30 -0.06 -0.03 0.41 0.06 0.03 -0.36 15 1 0.05 0.02 -0.30 0.06 0.03 -0.41 0.06 0.03 -0.37 16 1 0.08 -0.25 -0.12 0.11 -0.31 -0.15 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.13529 447.46050 730.20460 X 0.99990 -0.00016 -0.01381 Y 0.00016 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59064 4.03330 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.7 (Joules/Mol) 95.77071 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.60 603.08 607.26 715.22 (Kelvin) 759.71 826.90 1260.62 1261.33 1302.30 1308.68 1466.24 1564.21 1578.52 1593.25 1633.49 1636.15 1675.99 1758.01 1794.48 1822.95 1967.98 2002.13 2031.34 2035.00 2266.37 2310.58 2413.82 2416.32 2418.12 2491.93 4746.84 4747.56 4753.72 4756.72 4772.18 4775.92 4852.35 4860.43 4860.96 4867.45 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815657D-57 -57.088493 -131.451112 Total V=0 0.129373D+14 13.111842 30.191133 Vib (Bot) 0.217517D-69 -69.662507 -160.403850 Vib (Bot) 1 0.947908D+00 -0.023234 -0.053498 Vib (Bot) 2 0.451560D+00 -0.345285 -0.795047 Vib (Bot) 3 0.419173D+00 -0.377607 -0.869471 Vib (Bot) 4 0.415368D+00 -0.381567 -0.878590 Vib (Bot) 5 0.331469D+00 -0.479557 -1.104220 Vib (Bot) 6 0.303436D+00 -0.517934 -1.192586 Vib (Bot) 7 0.266539D+00 -0.574240 -1.322236 Vib (V=0) 0.345007D+01 0.537828 1.238395 Vib (V=0) 1 0.157169D+01 0.196368 0.452155 Vib (V=0) 2 0.117373D+01 0.069567 0.160183 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115002D+01 0.060707 0.139782 Vib (V=0) 5 0.109989D+01 0.041351 0.095213 Vib (V=0) 6 0.108487D+01 0.035378 0.081460 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128297D+06 5.108217 11.762104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037739 0.000066962 -0.000067174 2 6 -0.000018209 -0.000019662 0.000002236 3 6 -0.000012539 0.000028656 0.000041629 4 6 -0.000049034 0.000004362 0.000008391 5 6 0.000024241 -0.000012381 -0.000005513 6 6 -0.000007477 -0.000022719 -0.000046760 7 1 0.000010464 -0.000010863 0.000020172 8 1 0.000003511 -0.000003998 0.000017299 9 1 0.000000567 0.000006588 -0.000009101 10 1 -0.000007251 -0.000004249 0.000002984 11 1 0.000015837 -0.000006220 0.000015751 12 1 0.000003904 0.000007048 -0.000002987 13 1 -0.000003794 -0.000013126 -0.000002803 14 1 0.000015655 -0.000009765 0.000010556 15 1 -0.000043199 0.000003143 0.000001797 16 1 0.000029585 -0.000013776 0.000013522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067174 RMS 0.000023018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073960 RMS 0.000016235 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 --- -0.27705 0.00750 0.00888 0.01580 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02835 0.02950 Eigenvalues --- 0.03104 0.03642 0.03927 0.04882 0.05160 Eigenvalues --- 0.05726 0.07220 0.07925 0.08184 0.08289 Eigenvalues --- 0.08510 0.08842 0.09571 0.14241 0.14940 Eigenvalues --- 0.15542 0.16610 0.29211 0.38964 0.39051 Eigenvalues --- 0.39059 0.39124 0.39258 0.39440 0.39647 Eigenvalues --- 0.39761 0.39763 0.39920 0.46497 0.47692 Eigenvalues --- 0.53285 0.59830 Eigenvectors required to have negative eigenvalues: A10 A25 A1 A16 R1 1 -0.25441 -0.25435 0.25434 0.25433 0.24268 R5 R10 R13 A2 A20 1 -0.24265 0.24263 -0.24262 -0.15538 -0.15534 Angle between quadratic step and forces= 67.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039749 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00007 0.00000 -0.00008 -0.00008 2.62534 R2 5.94660 -0.00002 0.00000 -0.00026 -0.00026 5.94634 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.62536 -0.00003 0.00000 -0.00002 -0.00002 2.62534 R6 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R7 5.94668 -0.00002 0.00000 -0.00034 -0.00034 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.62523 0.00006 0.00000 0.00011 0.00011 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R13 2.62531 0.00002 0.00000 0.00003 0.00003 2.62534 R14 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 1.00780 0.00001 0.00000 -0.00002 -0.00002 1.00778 A2 2.07686 0.00000 0.00000 0.00022 0.00022 2.07708 A3 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A4 2.45444 0.00001 0.00000 -0.00011 -0.00011 2.45433 A5 1.69421 -0.00001 0.00000 0.00016 0.00016 1.69437 A6 1.98662 0.00000 0.00000 -0.00011 -0.00011 1.98651 A7 2.10338 0.00001 0.00000 -0.00024 -0.00024 2.10314 A8 2.06280 -0.00002 0.00000 0.00003 0.00003 2.06283 A9 2.06271 0.00000 0.00000 0.00012 0.00012 2.06283 A10 1.00769 0.00000 0.00000 0.00010 0.00010 1.00778 A11 2.07695 -0.00001 0.00000 0.00012 0.00012 2.07707 A12 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A13 2.45380 0.00002 0.00000 0.00053 0.00053 2.45433 A14 1.69485 -0.00001 0.00000 -0.00048 -0.00048 1.69437 A15 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A16 1.00783 -0.00001 0.00000 -0.00005 -0.00005 1.00778 A17 1.69401 0.00000 0.00000 0.00036 0.00036 1.69437 A18 2.45439 0.00001 0.00000 -0.00006 -0.00006 2.45433 A19 2.07444 0.00002 0.00000 0.00030 0.00030 2.07474 A20 2.07746 0.00000 0.00000 -0.00038 -0.00038 2.07707 A21 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A22 2.10290 0.00003 0.00000 0.00024 0.00024 2.10314 A23 2.06295 -0.00001 0.00000 -0.00012 -0.00012 2.06283 A24 2.06299 -0.00002 0.00000 -0.00016 -0.00016 2.06283 A25 1.00771 -0.00001 0.00000 0.00008 0.00008 1.00778 A26 1.69454 -0.00001 0.00000 -0.00016 -0.00016 1.69437 A27 2.45400 0.00002 0.00000 0.00033 0.00033 2.45433 A28 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07474 A29 2.07726 0.00001 0.00000 -0.00018 -0.00018 2.07708 A30 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 D1 0.76313 -0.00003 0.00000 0.00003 0.00003 0.76316 D2 -2.02424 -0.00001 0.00000 0.00028 0.00028 -2.02396 D3 3.10286 -0.00002 0.00000 -0.00018 -0.00018 3.10268 D4 0.31549 0.00000 0.00000 0.00007 0.00007 0.31556 D5 -0.62475 -0.00001 0.00000 -0.00028 -0.00028 -0.62503 D6 2.87106 0.00000 0.00000 -0.00003 -0.00003 2.87103 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 1.05073 0.00000 0.00000 -0.00009 -0.00009 1.05064 D9 -1.43513 -0.00001 0.00000 -0.00039 -0.00039 -1.43552 D10 1.43592 -0.00001 0.00000 -0.00040 -0.00040 1.43552 D11 -0.65496 -0.00001 0.00000 -0.00047 -0.00047 -0.65543 D12 -3.14082 -0.00002 0.00000 -0.00077 -0.00077 -3.14159 D13 -1.05035 0.00001 0.00000 -0.00029 -0.00029 -1.05064 D14 -3.14123 0.00000 0.00000 -0.00037 -0.00037 -3.14159 D15 0.65610 0.00000 0.00000 -0.00066 -0.00066 0.65543 D16 -0.76339 0.00003 0.00000 0.00023 0.00023 -0.76316 D17 -3.10231 0.00001 0.00000 -0.00037 -0.00037 -3.10268 D18 0.62533 0.00000 0.00000 -0.00030 -0.00030 0.62503 D19 2.02399 0.00001 0.00000 -0.00003 -0.00003 2.02396 D20 -0.31492 -0.00001 0.00000 -0.00064 -0.00064 -0.31556 D21 -2.87047 -0.00002 0.00000 -0.00057 -0.00057 -2.87103 D22 3.14084 0.00001 0.00000 0.00075 0.00075 -3.14159 D23 -1.05153 0.00004 0.00000 0.00089 0.00089 -1.05064 D24 1.43411 0.00003 0.00000 0.00141 0.00141 1.43552 D25 -1.43633 -0.00001 0.00000 0.00081 0.00081 -1.43552 D26 0.65448 0.00001 0.00000 0.00095 0.00095 0.65543 D27 3.14012 0.00001 0.00000 0.00147 0.00147 -3.14159 D28 1.05010 -0.00001 0.00000 0.00054 0.00054 1.05064 D29 3.14092 0.00001 0.00000 0.00068 0.00068 -3.14159 D30 -0.65663 0.00000 0.00000 0.00120 0.00120 -0.65543 D31 0.76330 -0.00001 0.00000 -0.00014 -0.00014 0.76316 D32 -2.02396 -0.00001 0.00000 0.00000 0.00000 -2.02396 D33 -0.62466 0.00001 0.00000 -0.00038 -0.00038 -0.62503 D34 2.87127 0.00001 0.00000 -0.00024 -0.00024 2.87103 D35 3.10277 0.00000 0.00000 -0.00009 -0.00009 3.10268 D36 0.31551 0.00001 0.00000 0.00005 0.00005 0.31556 D37 -0.76359 0.00002 0.00000 0.00043 0.00043 -0.76316 D38 0.62477 0.00000 0.00000 0.00027 0.00027 0.62503 D39 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D40 2.02366 0.00002 0.00000 0.00030 0.00030 2.02396 D41 -2.87117 0.00000 0.00000 0.00014 0.00014 -2.87103 D42 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.125981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,6) 3.1468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7429 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9953 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8823 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6289 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0713 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.825 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5149 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1897 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1844 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7361 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0007 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8779 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5925 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8233 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7443 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0596 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6263 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8568 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0296 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8225 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4871 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1981 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2005 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7373 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0898 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6038 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.875 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0181 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7242 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9803 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7807 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0762 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7956 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4999 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9989 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2025 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2269 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2722 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5264 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9559 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1804 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -179.9791 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5915 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7392 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7494 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8288 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9663 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0438 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4656 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0432 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2481 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.1686 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2959 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.4992 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0841 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1661 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0388 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.6221 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7337 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9643 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7901 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5119 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7756 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0776 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7503 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7964 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7682 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9472 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5061 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0707 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RHF|3-21G|C6H10|DAW11|28-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boa t TS||0,1|C,-4.9616713917,0.2795416539,0.5628018418|C,-4.5607020795,0. 8677942272,-0.6302490965|C,-3.582670515,0.2720240667,-1.4167672586|C,- 3.3133086124,0.5036447234,1.7099613333|C,-2.3356201885,-0.0929148843,0 .9237373822|C,-1.934535624,0.49530864,-0.2692221229|H,-5.6949928224,0. 7801724127,1.1705608701|H,-4.7573886207,1.9160744516,-0.7713152276|H,- 2.1395718533,-1.1413136755,1.0647669501|H,-1.8897632833,1.5669052176,- 0.3298985876|H,-1.2016790932,-0.0053332696,-0.8775122687|H,-5.00600683 63,-0.7920531991,0.6237636726|H,-3.2644938402,0.7670890658,-2.31757026 73|H,-3.5450793464,-0.7999968956,-1.4743661374|H,-3.350263627,1.575751 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:34:14 2013.