Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3860. 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. 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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 04-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QS T2second.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- QST2first --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.033 -2.75717 -0.4101 C -1.12516 -1.56918 0.14886 C -0.57637 -0.29412 -0.44255 C 0.51156 0.04587 0.61201 C 0.3299 -1.11447 1.55932 C 1.22774 -2.05089 1.78123 H -1.42899 -3.63701 0.06025 H -1.60692 -1.46642 1.10653 H -0.62141 -1.15795 2.06221 H 2.18779 -2.04127 1.29845 H 1.04285 -2.86465 2.45633 H -0.55958 -2.89927 -1.36432 H -1.32094 0.49326 -0.50634 H -0.1593 -0.43508 -1.43397 H 1.50587 0.08532 0.18015 H 0.31705 1.00516 1.08146 ---------- QST2second ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50089 0.04253 0.60167 C 0.31924 -1.11781 1.54898 C 1.21707 -2.05423 1.77089 C -1.04367 -2.7605 -0.42044 C -1.13583 -1.57251 0.13852 C -0.58703 -0.29745 -0.45289 H 0.30638 1.00183 1.07112 H -0.63208 -1.16129 2.05187 H -1.61759 -1.46975 1.09619 H -0.16997 -0.43842 -1.44431 H -1.33161 0.48993 -0.51668 H 1.49521 0.08199 0.16981 H 1.03219 -2.86798 2.44599 H 2.17712 -2.04461 1.28811 H -0.57025 -2.90261 -1.37466 H -1.43966 -3.64034 0.04991 Iteration 1 RMS(Cart)= 0.07940223 RMS(Int)= 0.77742900 Iteration 2 RMS(Cart)= 0.05044212 RMS(Int)= 0.77249479 Iteration 3 RMS(Cart)= 0.04735662 RMS(Int)= 0.77117843 Iteration 4 RMS(Cart)= 0.04177178 RMS(Int)= 0.77284182 Iteration 5 RMS(Cart)= 0.03769744 RMS(Int)= 0.77621500 Iteration 6 RMS(Cart)= 0.03452020 RMS(Int)= 0.78026129 Iteration 7 RMS(Cart)= 0.03087524 RMS(Int)= 0.78484919 Iteration 8 RMS(Cart)= 0.00384872 RMS(Int)= 0.78725890 Iteration 9 RMS(Cart)= 0.00182671 RMS(Int)= 0.78813722 Iteration 10 RMS(Cart)= 0.00073775 RMS(Int)= 0.78845568 Iteration 11 RMS(Cart)= 0.00031835 RMS(Int)= 0.78857036 Iteration 12 RMS(Cart)= 0.00014721 RMS(Int)= 0.78861148 Iteration 13 RMS(Cart)= 0.00007236 RMS(Int)= 0.78862613 Iteration 14 RMS(Cart)= 0.00003715 RMS(Int)= 0.78863131 Iteration 15 RMS(Cart)= 0.00001958 RMS(Int)= 0.78863314 Iteration 16 RMS(Cart)= 0.00001048 RMS(Int)= 0.78863378 Iteration 17 RMS(Cart)= 0.00000565 RMS(Int)= 0.78863401 Iteration 18 RMS(Cart)= 0.00000306 RMS(Int)= 0.78863409 Iteration 19 RMS(Cart)= 0.00000166 RMS(Int)= 0.78863412 Iteration 20 RMS(Cart)= 0.00000091 RMS(Int)= 0.78863414 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78863416 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6812 0.1821 0.1940 1.0654 2 6.0976 4.5506 -1.5816 -1.5470 0.9781 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0096 0.0096 5 2.8514 2.6910 -0.1821 -0.1604 0.8807 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 4.4810 1.5816 1.5466 0.9779 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6567 -0.1821 -0.1947 1.0690 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6474 0.1821 0.1602 0.8798 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 1.1186 1.4253 0.3134 0.3066 0.9786 18 2.1270 2.1171 -0.0797 -0.0099 0.1237 19 2.1262 2.0978 -0.0783 -0.0284 0.3624 20 1.7116 1.7029 0.1146 -0.0087 -0.0757 21 1.9000 1.8255 0.0302 -0.0745 -2.4705 22 2.0300 2.0363 -0.0750 0.0064 -0.0847 23 2.1783 2.1849 0.0000 0.0066 24 2.0888 2.0574 -0.0364 -0.0314 0.8614 25 2.0160 2.0383 0.0364 0.0223 0.6124 26 1.7453 1.4390 -0.3132 -0.3064 0.9780 27 1.9676 2.0952 0.0797 0.1276 1.6010 28 1.9695 2.0771 0.0783 0.1075 1.3725 29 1.9408 1.8833 -0.1145 -0.0575 0.5021 30 1.9603 1.9303 -0.0304 -0.0300 0.9855 31 1.8800 1.9514 0.0750 0.0714 0.9525 32 1.7453 1.4401 -0.3134 -0.3052 0.9740 33 1.9604 2.0159 -0.0302 0.0555 -1.8409 34 1.9408 1.9209 -0.1146 -0.0199 0.1733 35 1.9695 2.0656 0.0783 0.0961 1.2262 36 1.9676 2.0841 0.0797 0.1165 1.4625 37 1.8800 1.8962 0.0750 0.0163 0.2168 38 2.1784 2.1719 0.0000 -0.0064 39 2.0159 2.0620 0.0364 0.0461 1.2645 40 2.0888 2.0479 -0.0364 -0.0409 1.1225 41 1.1188 1.4265 0.3132 0.3077 0.9822 42 1.8995 1.9123 0.0304 0.0128 0.4206 43 1.7118 1.7530 0.1145 0.0412 0.3600 44 2.1262 2.0909 -0.0783 -0.0353 0.4504 45 2.1270 2.1081 -0.0797 -0.0188 0.2363 46 2.0300 2.0048 -0.0750 -0.0252 0.3363 47 1.6736 1.8203 0.1639 0.1467 0.8952 48 -1.4489 -1.2409 0.1633 0.2079 1.2736 49 3.1258 -2.8253 -2.6726 -5.9512 2.2267 50 0.0033 0.3966 0.4683 0.3932 0.8396 51 -0.0191 0.0387 -0.0328 0.0577 -1.7603 52 -3.1416 -3.0226 3.1082 0.1189 0.0383 53 0.0000 0.0023 0.0000 0.0023 54 -2.0418 -2.0707 -0.0255 -0.0289 1.1350 55 2.1222 2.0958 -0.0200 -0.0264 1.3193 56 -2.1223 -2.1039 0.0201 0.0184 0.9134 57 2.1191 2.1062 -0.0054 -0.0129 58 -0.0001 -0.0105 0.0001 -0.0104 59 2.0415 2.0819 0.0256 0.0404 1.5771 60 -0.0002 0.0089 0.0001 0.0092 61 -2.1195 -2.1078 0.0056 0.0117 62 -2.0019 -1.8279 0.1643 0.1739 1.0589 63 2.2189 2.5990 -2.6725 0.3801 -0.1422 64 0.0842 0.0816 -0.0327 -0.0025 0.0775 65 1.1213 1.2341 0.1642 0.1128 0.6870 66 -0.9411 -0.6221 0.4691 0.3189 0.6799 67 -3.0758 -3.1395 -0.0328 -0.0637 1.9433 68 0.0000 -0.0014 0.0000 -0.0014 69 2.0927 2.0564 -0.0256 -0.0364 1.4204 70 -2.0821 -2.0721 -0.0201 0.0100 -0.4989 71 2.0821 2.0791 0.0200 -0.0030 -0.1507 72 -2.1083 -2.1463 -0.0056 -0.0380 73 0.0000 0.0084 -0.0001 0.0084 74 -2.0927 -2.0646 0.0255 0.0281 1.1043 75 0.0000 -0.0068 -0.0001 -0.0068 76 2.1084 2.1479 0.0054 0.0396 77 2.0014 1.8587 -0.1639 -0.1427 0.8709 78 -1.1224 -1.3403 -0.1633 -0.2180 1.3351 79 -0.0846 -0.1484 0.0328 -0.0637 -1.9433 80 3.0748 2.9358 -3.1082 -0.1389 0.0447 81 -2.2194 -2.5247 2.6726 -0.3053 -0.1142 82 0.9400 0.5595 -0.4683 -0.3806 0.8126 83 -1.6734 -1.8525 -0.1643 -0.1792 1.0908 84 0.0188 0.0301 0.0327 0.0113 0.3454 85 -3.1260 2.7330 2.6725 5.8590 2.1923 86 1.4497 1.3461 -0.1642 -0.1037 0.6314 87 -3.1413 -3.0545 0.0328 0.0868 2.6492 88 -0.0029 -0.3516 -0.4691 -0.3487 0.7434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4081 3.2267 1.5528 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.424 1.5089 1.3161 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.3713 1.5528 3.2267 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4059 1.5089 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4009 1.3161 1.5089 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.6615 64.0919 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.3018 121.8667 112.7354 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.1967 121.8236 112.8461 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 97.5685 98.0659 111.2 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 104.5926 108.8633 112.3207 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 116.6737 116.3095 107.7138 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 125.1866 124.8076 124.8103 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.8795 119.6772 115.5031 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 116.7844 115.5069 119.6789 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.4471 100.0 64.105 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.0452 112.7364 121.8666 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 119.0068 112.8457 121.8239 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 107.9064 111.201 98.0776 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 110.6008 112.3193 108.8317 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 111.8074 107.7137 116.3092 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.5129 100.0 64.0919 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 115.503 112.3207 108.8633 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 110.0621 111.2 98.0659 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.3501 112.8461 121.8236 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 119.4126 112.7354 121.8667 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 108.6453 107.7138 116.3095 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 124.443 124.8103 124.8076 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 118.1423 115.5031 119.6772 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.3373 119.6789 115.5069 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.7329 64.105 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 109.5652 108.8317 112.3193 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 100.4401 98.0776 111.201 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 119.8022 121.8239 112.8457 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 120.7878 121.8666 112.7364 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 114.8641 116.3092 107.7137 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 104.2977 95.8911 114.6734 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -71.1012 -83.0149 -64.3066 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -161.8794 179.0979 -127.1606 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 22.7218 0.1918 53.8594 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 2.2152 -1.0918 -4.8491 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -173.1836 -179.9979 176.1708 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.1328 -0.0002 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.6416 -116.9847 -119.9044 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.0778 121.5906 119.2973 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.5469 -121.5984 -119.2958 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 120.6788 121.417 120.7998 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) -0.6018 -0.0076 0.0015 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 119.2849 116.9705 119.9055 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.5106 -0.014 0.0011 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -120.77 -121.4387 -120.7973 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -104.7327 -114.6983 -95.8761 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 148.9112 127.1343 -179.1072 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 4.6773 4.8225 1.0747 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 70.7115 64.2486 83.0643 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -35.6446 -53.9189 -0.1668 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -179.8785 -176.2306 -179.9849 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -0.0804 0.0 -0.0002 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 117.821 119.9055 116.9705 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.7213 -119.2958 -121.5984 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 119.1244 119.2973 121.5906 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -122.9741 -120.7973 -121.4387 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.4835 0.0015 -0.0076 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.2923 -119.9044 -116.9847 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) -0.3909 0.0011 -0.014 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 123.0667 120.7998 121.417 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 106.4945 114.6734 95.8911 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -76.7956 -64.3066 -83.0149 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -8.5 -4.8491 -1.0918 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 168.2099 176.1708 -179.9979 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -144.6555 -127.1606 179.0979 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 32.0543 53.8594 0.1918 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -106.1415 -95.8761 -114.6983 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 1.7221 1.0747 4.8225 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 156.5867 -179.1072 127.1343 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 77.1244 83.0643 64.2486 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -175.0121 -179.9849 -176.2306 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -20.1474 -0.1668 -53.9189 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712102 -2.790355 -0.165560 2 6 0 -1.126214 -1.465877 0.129976 3 6 0 -0.918495 -0.334576 -0.709556 4 6 0 0.752278 0.159902 0.898831 5 6 0 0.286571 -1.032886 1.479228 6 6 0 0.982102 -2.248769 1.457799 7 1 0 -1.136523 -3.638777 0.349526 8 1 0 -1.570935 -1.280367 1.093091 9 1 0 -0.643280 -1.004535 2.021773 10 1 0 1.956235 -2.301663 0.995158 11 1 0 0.790750 -3.007954 2.200949 12 1 0 -0.163675 -2.998359 -1.072051 13 1 0 -1.630339 0.476921 -0.708904 14 1 0 -0.476672 -0.479775 -1.683968 15 1 0 1.764608 0.186738 0.524358 16 1 0 0.536772 1.102449 1.378861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418828 0.000000 3 C 2.523763 1.424010 0.000000 4 C 3.461409 2.600582 2.371265 0.000000 5 C 2.606027 2.000981 2.594340 1.405876 0.000000 6 C 2.408098 2.611711 3.460322 2.483336 1.400926 7 H 1.079475 2.183987 3.476627 4.277764 3.176805 8 H 2.145195 1.076931 2.137694 2.740333 1.913289 9 H 2.824591 2.006230 2.825729 2.136467 1.076931 10 H 2.950611 3.308863 3.878086 2.741914 2.152184 11 H 2.811810 3.215848 4.305753 3.425245 2.162399 12 H 1.079705 2.172522 2.792293 3.833792 3.251896 13 H 3.437074 2.175391 1.079468 2.891742 3.277497 14 H 2.774846 2.164416 1.079707 2.930931 3.300649 15 H 3.933594 3.353137 2.998892 1.079705 2.140994 16 H 4.370223 3.304775 2.923068 1.079475 2.152285 6 7 8 9 10 6 C 0.000000 7 H 2.765676 0.000000 8 H 2.754780 2.510717 0.000000 9 H 2.123218 3.158945 1.341296 0.000000 10 H 1.079707 3.430724 3.673358 3.081227 0.000000 11 H 1.079468 2.745922 3.128811 2.470270 1.819652 12 H 2.876600 1.837783 3.101567 3.711752 3.041834 13 H 4.353026 4.278212 2.517693 3.259692 4.846428 14 H 3.889481 3.814419 3.090375 3.746418 4.051670 15 H 2.723109 4.804341 3.688048 3.075599 2.539787 16 H 3.381599 5.132122 3.194042 2.499048 3.708110 11 12 13 14 15 11 H 0.000000 12 H 3.409332 0.000000 13 H 5.145218 3.789532 0.000000 14 H 4.805271 2.610686 1.788005 0.000000 15 H 3.737033 4.051129 3.623645 3.216252 0.000000 16 H 4.199493 4.828480 3.073502 3.593246 1.753933 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 1.189739 1.277194 -0.195797 2 6 0 1.014876 0.015925 0.430059 3 6 0 1.211569 -1.246473 -0.198802 4 6 0 -1.159625 -1.264820 -0.197847 5 6 0 -0.985838 -0.016335 0.424704 6 6 0 -1.217628 1.217838 -0.196332 7 1 0 1.309586 2.179458 0.384566 8 1 0 0.636775 0.002170 1.438341 9 1 0 -0.704269 -0.001822 1.464073 10 1 0 -1.579811 1.247329 -1.213053 11 1 0 -1.435141 2.098565 0.388697 12 1 0 1.460712 1.332640 -1.239474 13 1 0 1.550250 -2.091978 0.380566 14 1 0 1.591290 -1.274601 -1.209143 15 1 0 -1.624700 -1.291727 -1.171882 16 1 0 -1.523242 -2.099998 0.381400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3212469 3.9213308 2.3852300 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 228.6702577665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724306. 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) = -231.438251143 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700546. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-12 3.49D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17734 -11.17419 -11.17400 -11.17237 -11.16899 Alpha occ. eigenvalues -- -11.16460 -1.11102 -1.01798 -0.92943 -0.88051 Alpha occ. eigenvalues -- -0.82016 -0.71563 -0.66675 -0.61333 -0.60566 Alpha occ. eigenvalues -- -0.56962 -0.54185 -0.53568 -0.51064 -0.49295 Alpha occ. eigenvalues -- -0.45222 -0.27270 -0.24910 Alpha virt. eigenvalues -- 0.10664 0.11264 0.24295 0.29386 0.31162 Alpha virt. eigenvalues -- 0.31987 0.34880 0.35121 0.36179 0.36459 Alpha virt. eigenvalues -- 0.37260 0.39893 0.48332 0.50284 0.54346 Alpha virt. eigenvalues -- 0.57955 0.62574 0.82494 0.85968 0.95187 Alpha virt. eigenvalues -- 0.96661 0.98215 1.02230 1.03009 1.03715 Alpha virt. eigenvalues -- 1.05012 1.07581 1.11276 1.16840 1.22064 Alpha virt. eigenvalues -- 1.23331 1.26205 1.27751 1.31731 1.32162 Alpha virt. eigenvalues -- 1.35811 1.36215 1.37080 1.37432 1.38431 Alpha virt. eigenvalues -- 1.44898 1.45797 1.60746 1.62803 1.70805 Alpha virt. eigenvalues -- 1.78003 1.83202 2.07085 2.13358 2.38550 Alpha virt. eigenvalues -- 3.02088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273358 0.503376 -0.071368 -0.004581 -0.061211 -0.011490 2 C 0.503376 5.851841 0.438570 -0.062659 -0.500002 -0.065806 3 C -0.071368 0.438570 5.248491 0.074715 -0.058293 -0.004413 4 C -0.004581 -0.062659 0.074715 5.267436 0.433230 -0.078533 5 C -0.061211 -0.500002 -0.058293 0.433230 5.856222 0.495520 6 C -0.011490 -0.065806 -0.004413 -0.078533 0.495520 5.295570 7 H 0.390810 -0.047470 0.001842 -0.000030 0.000732 -0.001214 8 H -0.045145 0.415394 -0.046736 0.001415 -0.032828 0.001033 9 H 0.001597 -0.045754 0.002442 -0.042000 0.423535 -0.043814 10 H -0.000885 0.001029 0.000144 0.000232 -0.053302 0.397922 11 H -0.001262 0.000899 -0.000029 0.002155 -0.050021 0.392516 12 H 0.393628 -0.050844 0.000675 0.000151 0.001238 -0.001225 13 H 0.001961 -0.047700 0.390240 -0.002369 0.000423 -0.000016 14 H 0.000193 -0.052306 0.392194 -0.001204 0.001392 0.000155 15 H 0.000138 0.001192 -0.000651 0.396093 -0.055006 -0.000614 16 H -0.000012 0.000511 -0.002070 0.391000 -0.050164 0.002394 7 8 9 10 11 12 1 C 0.390810 -0.045145 0.001597 -0.000885 -0.001262 0.393628 2 C -0.047470 0.415394 -0.045754 0.001029 0.000899 -0.050844 3 C 0.001842 -0.046736 0.002442 0.000144 -0.000029 0.000675 4 C -0.000030 0.001415 -0.042000 0.000232 0.002155 0.000151 5 C 0.000732 -0.032828 0.423535 -0.053302 -0.050021 0.001238 6 C -0.001214 0.001033 -0.043814 0.397922 0.392516 -0.001225 7 H 0.457831 -0.000715 0.000102 0.000003 -0.000124 -0.021898 8 H -0.000715 0.493338 -0.020880 -0.000062 0.000120 0.001954 9 H 0.000102 -0.020880 0.472775 0.002000 -0.000893 -0.000068 10 H 0.000003 -0.000062 0.002000 0.467148 -0.023851 -0.000159 11 H -0.000124 0.000120 -0.000893 -0.023851 0.467009 0.000009 12 H -0.021898 0.001954 -0.000068 -0.000159 0.000009 0.460554 13 H -0.000044 -0.001840 0.000095 0.000001 0.000000 -0.000010 14 H 0.000020 0.002226 -0.000081 -0.000016 0.000001 0.001490 15 H 0.000001 -0.000074 0.002251 0.001684 0.000039 -0.000015 16 H -0.000001 0.000120 -0.002196 -0.000003 -0.000062 0.000001 13 14 15 16 1 C 0.001961 0.000193 0.000138 -0.000012 2 C -0.047700 -0.052306 0.001192 0.000511 3 C 0.390240 0.392194 -0.000651 -0.002070 4 C -0.002369 -0.001204 0.396093 0.391000 5 C 0.000423 0.001392 -0.055006 -0.050164 6 C -0.000016 0.000155 -0.000614 0.002394 7 H -0.000044 0.000020 0.000001 -0.000001 8 H -0.001840 0.002226 -0.000074 0.000120 9 H 0.000095 -0.000081 0.002251 -0.002196 10 H 0.000001 -0.000016 0.001684 -0.000003 11 H 0.000000 0.000001 0.000039 -0.000062 12 H -0.000010 0.001490 -0.000015 0.000001 13 H 0.471158 -0.028346 0.000005 -0.000117 14 H -0.028346 0.475512 -0.000155 0.000010 15 H 0.000005 -0.000155 0.483933 -0.032977 16 H -0.000117 0.000010 -0.032977 0.483411 Mulliken charges: 1 1 C -0.369105 2 C -0.340271 3 C -0.365752 4 C -0.375050 5 C -0.351465 6 C -0.377987 7 H 0.220154 8 H 0.232679 9 H 0.250889 10 H 0.208112 11 H 0.213493 12 H 0.214521 13 H 0.216559 14 H 0.208915 15 H 0.204155 16 H 0.210153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065570 2 C -0.107591 3 C 0.059721 4 C 0.039258 5 C -0.100576 6 C 0.043618 APT charges: 1 1 C -0.948232 2 C -0.356621 3 C -1.062066 4 C -1.106386 5 C -0.377403 6 C -1.004050 7 H 0.556801 8 H 0.337039 9 H 0.388741 10 H 0.460299 11 H 0.555701 12 H 0.440704 13 H 0.582594 14 H 0.468860 15 H 0.488486 16 H 0.575533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049272 2 C -0.019582 3 C -0.010612 4 C -0.042367 5 C 0.011339 6 C 0.011950 Electronic spatial extent (au): = 591.8340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0818 Y= 0.2600 Z= 0.3165 Tot= 0.4177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1209 YY= -36.9586 ZZ= -36.6798 XY= -0.1576 XZ= -0.2206 YZ= -0.2542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2012 YY= 1.9612 ZZ= 2.2400 XY= -0.1576 XZ= -0.2206 YZ= -0.2542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7376 YYY= 2.9963 ZZZ= -0.1561 XYY= 0.3909 XXY= -2.7813 XXZ= -5.9092 XZZ= -0.2619 YZZ= 0.6125 YYZ= 2.8290 XYZ= -0.1852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4472 YYYY= -330.3678 ZZZZ= -91.0358 XXXY= -1.6311 XXXZ= 0.2615 YYYX= -0.0649 YYYZ= 0.1922 ZZZX= -1.0863 ZZZY= -0.9786 XXYY= -104.7222 XXZZ= -74.9423 YYZZ= -71.6608 XXYZ= -0.4308 YYXZ= -0.1482 ZZXY= -0.1557 N-N= 2.286702577665D+02 E-N=-9.952803800547D+02 KE= 2.310968007644D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.285 -0.547 104.927 0.404 -2.276 48.249 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027908448 0.059491564 -0.002256328 2 6 -0.085349980 -0.061126837 -0.125118362 3 6 -0.001062142 -0.033361562 0.015308435 4 6 0.001214553 -0.017433827 0.013332787 5 6 0.136346732 0.006649194 0.103327938 6 6 -0.004242077 0.050709157 0.017318049 7 1 0.008452663 0.007035278 0.005866072 8 1 -0.037178228 -0.014478443 -0.043991593 9 1 0.039579924 0.010041481 0.025693987 10 1 -0.006765302 0.000723992 -0.004202301 11 1 -0.010170539 -0.000560470 -0.010362540 12 1 -0.002990412 0.002908380 0.003809147 13 1 0.009706625 0.002989269 0.015023029 14 1 0.005365023 -0.002539997 0.006472705 15 1 -0.005900158 -0.008589706 -0.011067185 16 1 -0.019098234 -0.002457474 -0.009153839 ------------------------------------------------------------------- Cartesian Forces: Max 0.136346732 RMS 0.038847963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105367890 RMS 0.031749761 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13502 -0.04671 -0.03388 -0.02168 0.01248 Eigenvalues --- 0.01476 0.01653 0.02400 0.02530 0.02580 Eigenvalues --- 0.02789 0.02895 0.03197 0.03293 0.03505 Eigenvalues --- 0.05679 0.05933 0.06072 0.06135 0.06221 Eigenvalues --- 0.07089 0.07409 0.07568 0.12703 0.13446 Eigenvalues --- 0.13842 0.13993 0.26574 0.35872 0.36345 Eigenvalues --- 0.37909 0.38099 0.38168 0.38275 0.38503 Eigenvalues --- 0.38754 0.38883 0.38910 0.39056 0.40483 Eigenvalues --- 0.46343 0.681311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D4 D17 1 0.57862 -0.57860 0.16924 -0.16840 -0.16634 D42 D3 D36 D20 D35 1 0.16565 -0.16552 0.16405 -0.16246 0.15960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06789 -0.06789 0.02007 -0.13502 2 R2 -0.57862 0.57862 0.00085 -0.04671 3 R3 0.00422 -0.00422 -0.01760 -0.03388 4 R4 0.00350 -0.00350 -0.00047 -0.02168 5 R5 -0.06575 0.06575 0.00044 0.01248 6 R6 0.00000 0.00000 -0.00205 0.01476 7 R7 0.57860 -0.57860 0.00123 0.01653 8 R8 -0.00421 0.00421 0.00691 0.02400 9 R9 -0.00350 0.00350 -0.00374 0.02530 10 R10 -0.06749 0.06749 0.00001 0.02580 11 R11 -0.00350 0.00350 0.00030 0.02789 12 R12 -0.00422 0.00422 -0.00214 0.02895 13 R13 0.06534 -0.06534 -0.01626 0.03197 14 R14 0.00000 0.00000 0.00221 0.03293 15 R15 0.00350 -0.00350 -0.00087 0.03505 16 R16 0.00421 -0.00421 0.00219 0.05679 17 A1 0.11343 -0.11343 0.00022 0.05933 18 A2 -0.01300 0.01300 0.00702 0.06072 19 A3 -0.01423 0.01423 0.00142 0.06135 20 A4 0.03426 -0.03426 0.00413 0.06221 21 A5 0.00104 -0.00104 0.00133 0.07089 22 A6 -0.01341 0.01341 -0.00093 0.07409 23 A7 0.00037 -0.00037 -0.00552 0.07568 24 A8 -0.01287 0.01287 0.00143 0.12703 25 A9 0.01228 -0.01228 -0.00590 0.13446 26 A10 -0.11347 0.11347 0.01586 0.13842 27 A11 0.03667 -0.03667 0.00271 0.13993 28 A12 0.03045 -0.03045 0.00583 0.26574 29 A13 -0.03952 0.03952 0.00522 0.35872 30 A14 -0.00807 0.00807 0.02322 0.36345 31 A15 0.02844 -0.02844 0.00005 0.37909 32 A16 -0.11219 0.11219 0.00405 0.38099 33 A17 -0.00489 0.00489 -0.00115 0.38168 34 A18 -0.03828 0.03828 0.00011 0.38275 35 A19 0.03874 -0.03874 -0.00021 0.38503 36 A20 0.04112 -0.04112 0.00252 0.38754 37 A21 0.03110 -0.03110 -0.00189 0.38883 38 A22 -0.00013 0.00013 0.00149 0.38910 39 A23 0.01379 -0.01379 -0.00073 0.39056 40 A24 -0.01385 0.01385 -0.01964 0.40483 41 A25 0.11251 -0.11251 -0.01572 0.46343 42 A26 0.00765 -0.00765 0.14056 0.68131 43 A27 0.03815 -0.03815 0.000001000.00000 44 A28 -0.02465 0.02465 0.000001000.00000 45 A29 -0.02100 0.02100 0.000001000.00000 46 A30 -0.02173 0.02173 0.000001000.00000 47 D1 0.05587 -0.05587 0.000001000.00000 48 D2 0.05874 -0.05874 0.000001000.00000 49 D3 0.16552 -0.16552 0.000001000.00000 50 D4 0.16840 -0.16840 0.000001000.00000 51 D5 -0.00963 0.00963 0.000001000.00000 52 D6 -0.00676 0.00676 0.000001000.00000 53 D7 0.00044 -0.00044 0.000001000.00000 54 D8 -0.01025 0.01025 0.000001000.00000 55 D9 -0.00879 0.00879 0.000001000.00000 56 D10 0.00908 -0.00908 0.000001000.00000 57 D11 -0.00161 0.00161 0.000001000.00000 58 D12 -0.00015 0.00015 0.000001000.00000 59 D13 0.01025 -0.01025 0.000001000.00000 60 D14 -0.00044 0.00044 0.000001000.00000 61 D15 0.00102 -0.00102 0.000001000.00000 62 D16 0.05784 -0.05784 0.000001000.00000 63 D17 0.16634 -0.16634 0.000001000.00000 64 D18 -0.01113 0.01113 0.000001000.00000 65 D19 0.05396 -0.05396 0.000001000.00000 66 D20 0.16246 -0.16246 0.000001000.00000 67 D21 -0.01501 0.01501 0.000001000.00000 68 D22 0.00031 -0.00031 0.000001000.00000 69 D23 -0.00984 0.00984 0.000001000.00000 70 D24 -0.00299 0.00299 0.000001000.00000 71 D25 0.00413 -0.00413 0.000001000.00000 72 D26 -0.00602 0.00602 0.000001000.00000 73 D27 0.00084 -0.00084 0.000001000.00000 74 D28 0.00848 -0.00848 0.000001000.00000 75 D29 -0.00167 0.00167 0.000001000.00000 76 D30 0.00519 -0.00519 0.000001000.00000 77 D31 -0.05602 0.05602 0.000001000.00000 78 D32 -0.06047 0.06047 0.000001000.00000 79 D33 0.00535 -0.00535 0.000001000.00000 80 D34 0.00091 -0.00091 0.000001000.00000 81 D35 -0.15960 0.15960 0.000001000.00000 82 D36 -0.16405 0.16405 0.000001000.00000 83 D37 -0.05777 0.05777 0.000001000.00000 84 D38 0.01269 -0.01269 0.000001000.00000 85 D39 -0.16924 0.16924 0.000001000.00000 86 D40 -0.05419 0.05419 0.000001000.00000 87 D41 0.01628 -0.01628 0.000001000.00000 88 D42 -0.16565 0.16565 0.000001000.00000 RFO step: Lambda0=2.919299486D-03 Lambda=-5.28224214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.08040974 RMS(Int)= 0.00845393 Iteration 2 RMS(Cart)= 0.00850756 RMS(Int)= 0.00360387 Iteration 3 RMS(Cart)= 0.00017768 RMS(Int)= 0.00360258 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00360258 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68120 -0.08649 0.00000 -0.02088 -0.01538 2.66581 R2 4.55065 0.10537 0.00000 -0.06398 -0.06393 4.48671 R3 2.03991 -0.00605 0.00000 -0.00177 -0.00177 2.03814 R4 2.04035 -0.00528 0.00000 -0.00578 -0.00578 2.03457 R5 2.69099 -0.05547 0.00000 0.00308 0.00762 2.69861 R6 2.03511 -0.02648 0.00000 0.01626 0.01626 2.05136 R7 4.48104 0.07975 0.00000 0.00130 0.00134 4.48238 R8 2.03990 -0.00414 0.00000 -0.00236 -0.00236 2.03754 R9 2.04035 -0.00330 0.00000 -0.00681 -0.00681 2.03354 R10 2.65672 -0.04040 0.00000 -0.02323 -0.02799 2.62873 R11 2.04035 -0.00191 0.00000 -0.00042 -0.00042 2.03993 R12 2.03991 -0.00240 0.00000 -0.00463 -0.00463 2.03528 R13 2.64737 -0.07156 0.00000 -0.02372 -0.02935 2.61801 R14 2.03511 -0.02097 0.00000 -0.01449 -0.01449 2.02061 R15 2.04035 -0.00434 0.00000 0.00026 0.00026 2.04061 R16 2.03990 -0.00494 0.00000 -0.00371 -0.00371 2.03619 A1 1.42526 0.03967 0.00000 0.09436 0.11089 1.53615 A2 2.11712 -0.00304 0.00000 -0.01893 -0.02283 2.09429 A3 2.09783 -0.00478 0.00000 0.01261 0.01359 2.11142 A4 1.70289 0.01211 0.00000 0.03469 0.02774 1.73064 A5 1.82549 -0.04623 0.00000 -0.11330 -0.11758 1.70791 A6 2.03634 0.00588 0.00000 0.00129 0.00266 2.03900 A7 2.18492 0.04194 0.00000 -0.13576 -0.14069 2.04423 A8 2.05738 -0.02297 0.00000 0.04863 0.04634 2.10372 A9 2.03827 -0.02045 0.00000 0.07696 0.07393 2.11221 A10 1.43897 0.04486 0.00000 0.09565 0.11073 1.54971 A11 2.09518 -0.00924 0.00000 -0.01911 -0.02071 2.07447 A12 2.07706 -0.00892 0.00000 0.00317 0.00271 2.07977 A13 1.88332 0.00770 0.00000 -0.00897 -0.01706 1.86626 A14 1.93035 -0.04827 0.00000 -0.11375 -0.11673 1.81362 A15 1.95141 0.01404 0.00000 0.03013 0.02962 1.98103 A16 1.44012 0.04021 0.00000 -0.03094 -0.03071 1.40941 A17 2.01591 -0.04926 0.00000 0.00255 0.00204 2.01795 A18 1.92095 0.00832 0.00000 -0.04250 -0.04157 1.87938 A19 2.06560 -0.01154 0.00000 -0.01374 -0.01242 2.05318 A20 2.08414 -0.00731 0.00000 0.03778 0.03456 2.11870 A21 1.89622 0.01710 0.00000 0.02591 0.02530 1.92151 A22 2.17194 0.05000 0.00000 0.00236 0.00329 2.17523 A23 2.06197 -0.02434 0.00000 -0.01353 -0.01421 2.04776 A24 2.04792 -0.02425 0.00000 0.01263 0.01198 2.05990 A25 1.42651 0.03222 0.00000 -0.00562 -0.00655 1.41996 A26 1.91227 -0.04699 0.00000 0.02163 0.02243 1.93470 A27 1.75301 0.01453 0.00000 -0.01070 -0.01066 1.74235 A28 2.09094 -0.00599 0.00000 -0.02959 -0.02818 2.06277 A29 2.10814 -0.00226 0.00000 0.02918 0.02811 2.13626 A30 2.00476 0.00776 0.00000 -0.00064 -0.00075 2.00400 D1 1.82034 -0.06392 0.00000 -0.19647 -0.18910 1.63124 D2 -1.24095 -0.04000 0.00000 -0.04450 -0.04282 -1.28377 D3 -2.82533 -0.02558 0.00000 -0.09711 -0.09120 -2.91653 D4 0.39657 -0.00166 0.00000 0.05486 0.05508 0.45165 D5 0.03866 -0.03290 0.00000 -0.11823 -0.11738 -0.07871 D6 -3.02262 -0.00898 0.00000 0.03375 0.02890 -2.99372 D7 0.00232 -0.00171 0.00000 -0.10191 -0.09746 -0.09514 D8 -2.07069 -0.00446 0.00000 -0.06930 -0.06581 -2.13649 D9 2.09575 -0.00075 0.00000 -0.07225 -0.06891 2.02684 D10 -2.10394 -0.00020 0.00000 -0.08594 -0.08684 -2.19078 D11 2.10624 -0.00296 0.00000 -0.05332 -0.05519 2.05105 D12 -0.01050 0.00076 0.00000 -0.05628 -0.05829 -0.06880 D13 2.08191 0.00298 0.00000 -0.06590 -0.06516 2.01675 D14 0.00891 0.00023 0.00000 -0.03329 -0.03351 -0.02460 D15 -2.10783 0.00394 0.00000 -0.03624 -0.03661 -2.14445 D16 -1.82793 0.06125 0.00000 0.20361 0.19685 -1.63108 D17 2.59899 0.02735 0.00000 0.16065 0.15562 2.75461 D18 0.08163 0.02978 0.00000 0.12533 0.12488 0.20651 D19 1.23415 0.03742 0.00000 0.05209 0.04862 1.28276 D20 -0.62212 0.00352 0.00000 0.00913 0.00738 -0.61473 D21 -3.13947 0.00595 0.00000 -0.02619 -0.02336 3.12035 D22 -0.00140 0.00254 0.00000 0.08264 0.07775 0.07635 D23 2.05636 0.00349 0.00000 0.05307 0.04993 2.10629 D24 -2.07208 -0.00393 0.00000 0.05514 0.05169 -2.02039 D25 2.07911 0.00632 0.00000 0.09061 0.08956 2.16867 D26 -2.14630 0.00727 0.00000 0.06104 0.06173 -2.08457 D27 0.00844 -0.00015 0.00000 0.06311 0.06349 0.07193 D28 -2.06459 -0.00139 0.00000 0.05108 0.05012 -2.01447 D29 -0.00682 -0.00044 0.00000 0.02151 0.02229 0.01547 D30 2.14792 -0.00786 0.00000 0.02358 0.02406 2.17198 D31 1.85868 -0.06350 0.00000 -0.00009 0.00055 1.85923 D32 -1.34034 -0.03430 0.00000 0.03133 0.03147 -1.30887 D33 -0.14835 -0.02752 0.00000 0.01499 0.01513 -0.13322 D34 2.93582 0.00168 0.00000 0.04641 0.04605 2.98186 D35 -2.52472 -0.03218 0.00000 -0.06395 -0.06425 -2.58896 D36 0.55945 -0.00298 0.00000 -0.03253 -0.03334 0.52612 D37 -1.85252 0.06693 0.00000 -0.00319 -0.00406 -1.85658 D38 0.03006 0.03046 0.00000 0.01769 0.01729 0.04734 D39 2.73295 0.03107 0.00000 0.01462 0.01459 2.74754 D40 1.34608 0.03797 0.00000 -0.03360 -0.03438 1.31169 D41 -3.05454 0.00149 0.00000 -0.01272 -0.01303 -3.06757 D42 -0.35164 0.00211 0.00000 -0.01579 -0.01573 -0.36737 Item Value Threshold Converged? Maximum Force 0.105368 0.000450 NO RMS Force 0.031750 0.000300 NO Maximum Displacement 0.454413 0.001800 NO RMS Displacement 0.084130 0.001200 NO Predicted change in Energy=-5.161910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715342 -2.735773 -0.142022 2 6 0 -1.292248 -1.485161 0.163249 3 6 0 -0.924970 -0.379660 -0.662751 4 6 0 0.787086 0.148372 0.891696 5 6 0 0.319369 -1.029223 1.465773 6 6 0 0.990014 -2.241059 1.434101 7 1 0 -1.108079 -3.634593 0.306450 8 1 0 -1.811400 -1.332237 1.104250 9 1 0 -0.613217 -0.984619 1.986940 10 1 0 1.964105 -2.272964 0.969131 11 1 0 0.806816 -3.021284 2.154313 12 1 0 -0.085491 -2.859269 -1.006431 13 1 0 -1.580580 0.475028 -0.710073 14 1 0 -0.393599 -0.564269 -1.580118 15 1 0 1.791906 0.148507 0.497205 16 1 0 0.556711 1.110321 1.317798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410688 0.000000 3 C 2.422059 1.428041 0.000000 4 C 3.412353 2.742753 2.371974 0.000000 5 C 2.562800 2.121735 2.549691 1.391062 0.000000 6 C 2.374267 2.719405 3.395402 2.458609 1.385393 7 H 1.078539 2.162055 3.401097 4.271414 3.188979 8 H 2.173580 1.085535 2.194413 2.998251 2.182359 9 H 2.758523 2.009347 2.735695 2.108098 1.069261 10 H 2.937395 3.445855 3.820261 2.693369 2.121015 11 H 2.769772 3.275680 4.232388 3.411936 2.163330 12 H 1.076646 2.170849 2.640323 3.661991 3.102382 13 H 3.373509 2.165218 1.078219 2.877188 3.256821 14 H 2.624323 2.166781 1.076103 2.830501 3.162587 15 H 3.874787 3.506053 3.000979 1.079484 2.119797 16 H 4.306000 3.389419 2.887559 1.077025 2.157748 6 7 8 9 10 6 C 0.000000 7 H 2.759624 0.000000 8 H 2.963558 2.536136 0.000000 9 H 2.110597 3.176680 1.528274 0.000000 10 H 1.079846 3.425126 3.893284 3.055873 0.000000 11 H 1.077505 2.730854 3.287942 2.488476 1.817678 12 H 2.737717 1.835883 3.124990 3.571145 2.906448 13 H 4.310750 4.259761 2.571236 3.215625 4.789153 14 H 3.716386 3.673759 3.131416 3.598448 3.870023 15 H 2.689020 4.770549 3.942705 3.047606 2.473033 16 H 3.381276 5.129187 3.408760 2.491035 3.680889 11 12 13 14 15 11 H 0.000000 12 H 3.288276 0.000000 13 H 5.111611 3.666151 0.000000 14 H 4.628595 2.385598 1.801677 0.000000 15 H 3.709984 3.851267 3.596915 3.098346 0.000000 16 H 4.222851 4.644579 3.013947 3.479261 1.767531 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 1.230172 1.144906 -0.254107 2 6 0 1.139918 -0.050197 0.489952 3 6 0 1.092449 -1.273220 -0.245754 4 6 0 -1.275989 -1.169391 -0.168450 5 6 0 -0.979011 0.046266 0.439033 6 6 0 -1.138066 1.285332 -0.159908 7 1 0 1.476863 2.070864 0.240859 8 1 0 0.899183 -0.024200 1.548138 9 1 0 -0.625214 0.017523 1.447657 10 1 0 -1.560750 1.321379 -1.152937 11 1 0 -1.245965 2.192877 0.410826 12 1 0 1.333852 1.124086 -1.325547 13 1 0 1.382825 -2.187856 0.245856 14 1 0 1.317762 -1.261298 -1.297937 15 1 0 -1.773525 -1.142337 -1.126058 16 1 0 -1.621870 -2.013206 0.404548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4370353 3.8349544 2.4195175 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 228.9284792209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 0.000028 -0.021431 0.034399 Ang= 4.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724359. 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) = -231.486283655 A.U. after 16 cycles NFock= 16 Conv=0.85D-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 -0.031838997 0.033890649 0.017816959 2 6 -0.033706020 -0.035985788 -0.111454582 3 6 -0.020939677 -0.022342049 0.027648237 4 6 0.001753826 -0.015330018 0.004439154 5 6 0.103573517 0.013101384 0.078891243 6 6 -0.001594487 0.030041973 0.003659023 7 1 0.008320988 0.003629555 0.004116328 8 1 -0.019697008 -0.008943932 -0.033298093 9 1 0.023225813 0.005575191 0.016904591 10 1 -0.005139513 -0.001713272 -0.002746629 11 1 -0.009984070 0.000888356 -0.007550048 12 1 -0.004474200 0.003144048 0.001979720 13 1 0.010122729 0.004899235 0.010667704 14 1 0.002892010 -0.002769048 0.005456282 15 1 -0.005194706 -0.005006062 -0.009517642 16 1 -0.017320206 -0.003080223 -0.007012247 ------------------------------------------------------------------- Cartesian Forces: Max 0.111454582 RMS 0.029184081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068719804 RMS 0.022632376 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 --- -0.13450 -0.03977 -0.02569 -0.01512 0.01250 Eigenvalues --- 0.01460 0.01712 0.02388 0.02526 0.02577 Eigenvalues --- 0.02793 0.02862 0.03163 0.03304 0.03535 Eigenvalues --- 0.05667 0.05928 0.06093 0.06128 0.06226 Eigenvalues --- 0.07076 0.07400 0.07574 0.12553 0.13541 Eigenvalues --- 0.13970 0.14769 0.26531 0.35953 0.36333 Eigenvalues --- 0.37906 0.38066 0.38165 0.38268 0.38507 Eigenvalues --- 0.38752 0.38883 0.38907 0.39044 0.40459 Eigenvalues --- 0.46601 0.687151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D39 D4 1 0.57462 -0.57252 -0.17276 0.17104 -0.17030 D42 D36 D35 D3 D20 1 0.16975 0.16885 0.16721 -0.16536 -0.16412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06677 -0.06677 0.00921 -0.13450 2 R2 -0.57462 0.57462 -0.00835 -0.03977 3 R3 0.00413 -0.00413 0.01155 -0.02569 4 R4 0.00328 -0.00328 0.00785 -0.01512 5 R5 -0.06603 0.06603 -0.00003 0.01250 6 R6 0.00054 -0.00054 0.00082 0.01460 7 R7 0.57252 -0.57252 -0.00027 0.01712 8 R8 -0.00426 0.00426 0.00695 0.02388 9 R9 -0.00370 0.00370 -0.00371 0.02526 10 R10 -0.06661 0.06661 -0.00035 0.02577 11 R11 -0.00349 0.00349 -0.00049 0.02793 12 R12 -0.00434 0.00434 -0.00326 0.02862 13 R13 0.06370 -0.06370 -0.01306 0.03163 14 R14 -0.00048 0.00048 -0.00132 0.03304 15 R15 0.00348 -0.00348 0.00031 0.03535 16 R16 0.00406 -0.00406 0.00111 0.05667 17 A1 0.11595 -0.11595 0.00013 0.05928 18 A2 -0.02335 0.02335 0.00575 0.06093 19 A3 -0.00998 0.00998 0.00158 0.06128 20 A4 0.03753 -0.03753 0.00305 0.06226 21 A5 0.00124 -0.00124 0.00081 0.07076 22 A6 -0.01285 0.01285 -0.00034 0.07400 23 A7 -0.00454 0.00454 -0.00371 0.07574 24 A8 -0.01171 0.01171 -0.00057 0.12553 25 A9 0.01482 -0.01482 0.00209 0.13541 26 A10 -0.10834 0.10834 0.00338 0.13970 27 A11 0.04041 -0.04041 -0.00709 0.14769 28 A12 0.02618 -0.02618 -0.00049 0.26531 29 A13 -0.04082 0.04082 -0.00040 0.35953 30 A14 -0.01523 0.01523 0.01722 0.36333 31 A15 0.02710 -0.02710 0.00027 0.37906 32 A16 -0.11039 0.11039 0.00309 0.38066 33 A17 -0.01154 0.01154 -0.00075 0.38165 34 A18 -0.03614 0.03614 0.00007 0.38268 35 A19 0.03559 -0.03559 -0.00066 0.38507 36 A20 0.03534 -0.03534 0.00196 0.38752 37 A21 0.03115 -0.03115 -0.00171 0.38883 38 A22 -0.00033 0.00033 0.00063 0.38907 39 A23 0.01311 -0.01311 -0.00061 0.39044 40 A24 -0.01281 0.01281 -0.01462 0.40459 41 A25 0.11016 -0.11016 -0.00697 0.46601 42 A26 0.01435 -0.01435 0.10016 0.68715 43 A27 0.03348 -0.03348 0.000001000.00000 44 A28 -0.02708 0.02708 0.000001000.00000 45 A29 -0.01826 0.01826 0.000001000.00000 46 A30 -0.02232 0.02232 0.000001000.00000 47 D1 0.05621 -0.05621 0.000001000.00000 48 D2 0.06116 -0.06116 0.000001000.00000 49 D3 0.16536 -0.16536 0.000001000.00000 50 D4 0.17030 -0.17030 0.000001000.00000 51 D5 -0.01447 0.01447 0.000001000.00000 52 D6 -0.00952 0.00952 0.000001000.00000 53 D7 0.00089 -0.00089 0.000001000.00000 54 D8 -0.00902 0.00902 0.000001000.00000 55 D9 -0.00798 0.00798 0.000001000.00000 56 D10 0.00330 -0.00330 0.000001000.00000 57 D11 -0.00661 0.00661 0.000001000.00000 58 D12 -0.00558 0.00558 0.000001000.00000 59 D13 0.00711 -0.00711 0.000001000.00000 60 D14 -0.00280 0.00280 0.000001000.00000 61 D15 -0.00176 0.00176 0.000001000.00000 62 D16 0.07005 -0.07005 0.000001000.00000 63 D17 0.17276 -0.17276 0.000001000.00000 64 D18 -0.00613 0.00613 0.000001000.00000 65 D19 0.06141 -0.06141 0.000001000.00000 66 D20 0.16412 -0.16412 0.000001000.00000 67 D21 -0.01477 0.01477 0.000001000.00000 68 D22 0.00615 -0.00615 0.000001000.00000 69 D23 -0.00513 0.00513 0.000001000.00000 70 D24 -0.00080 0.00080 0.000001000.00000 71 D25 0.00597 -0.00597 0.000001000.00000 72 D26 -0.00532 0.00532 0.000001000.00000 73 D27 -0.00098 0.00098 0.000001000.00000 74 D28 0.01041 -0.01041 0.000001000.00000 75 D29 -0.00088 0.00088 0.000001000.00000 76 D30 0.00346 -0.00346 0.000001000.00000 77 D31 -0.05983 0.05983 0.000001000.00000 78 D32 -0.06147 0.06147 0.000001000.00000 79 D33 0.00650 -0.00650 0.000001000.00000 80 D34 0.00486 -0.00486 0.000001000.00000 81 D35 -0.16721 0.16721 0.000001000.00000 82 D36 -0.16885 0.16885 0.000001000.00000 83 D37 -0.06126 0.06126 0.000001000.00000 84 D38 0.01104 -0.01104 0.000001000.00000 85 D39 -0.17104 0.17104 0.000001000.00000 86 D40 -0.05997 0.05997 0.000001000.00000 87 D41 0.01233 -0.01233 0.000001000.00000 88 D42 -0.16975 0.16975 0.000001000.00000 RFO step: Lambda0=6.278979193D-04 Lambda=-4.42372859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.07981887 RMS(Int)= 0.00734036 Iteration 2 RMS(Cart)= 0.00756897 RMS(Int)= 0.00280662 Iteration 3 RMS(Cart)= 0.00012304 RMS(Int)= 0.00280587 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00280587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66581 -0.05498 0.00000 -0.01241 -0.01503 2.65078 R2 4.48671 0.06872 0.00000 -0.11044 -0.11013 4.37658 R3 2.03814 -0.00434 0.00000 -0.00228 -0.00228 2.03586 R4 2.03457 -0.00457 0.00000 -0.00147 -0.00147 2.03310 R5 2.69861 -0.04448 0.00000 0.00021 -0.00284 2.69577 R6 2.05136 -0.02070 0.00000 -0.00665 -0.00665 2.04472 R7 4.48238 0.05169 0.00000 -0.10459 -0.10493 4.37745 R8 2.03754 -0.00274 0.00000 -0.00269 -0.00269 2.03485 R9 2.03354 -0.00275 0.00000 -0.00161 -0.00161 2.03193 R10 2.62873 -0.02952 0.00000 0.00527 0.00837 2.63709 R11 2.03993 -0.00136 0.00000 -0.00525 -0.00525 2.03468 R12 2.03528 -0.00182 0.00000 -0.00113 -0.00113 2.03415 R13 2.61801 -0.04374 0.00000 -0.00216 0.00056 2.61858 R14 2.02061 -0.01179 0.00000 0.00972 0.00972 2.03033 R15 2.04061 -0.00340 0.00000 -0.00448 -0.00448 2.03613 R16 2.03619 -0.00399 0.00000 -0.00134 -0.00134 2.03485 A1 1.53615 0.03301 0.00000 0.03699 0.04047 1.57663 A2 2.09429 -0.00206 0.00000 0.02303 0.02154 2.11582 A3 2.11142 -0.00377 0.00000 -0.02709 -0.02659 2.08483 A4 1.73064 0.00720 0.00000 0.00122 -0.00135 1.72928 A5 1.70791 -0.03482 0.00000 -0.01144 -0.01165 1.69625 A6 2.03900 0.00400 0.00000 -0.00405 -0.00382 2.03518 A7 2.04423 0.02864 0.00000 -0.07131 -0.07373 1.97051 A8 2.10372 -0.01629 0.00000 0.02042 0.01888 2.12260 A9 2.11221 -0.01648 0.00000 0.02863 0.02694 2.13915 A10 1.54971 0.03469 0.00000 0.04780 0.05069 1.60040 A11 2.07447 -0.00531 0.00000 0.03013 0.02982 2.10429 A12 2.07977 -0.00551 0.00000 -0.03267 -0.03221 2.04757 A13 1.86626 0.00330 0.00000 -0.03918 -0.04158 1.82468 A14 1.81362 -0.03670 0.00000 -0.02608 -0.02621 1.78742 A15 1.98103 0.00928 0.00000 0.01133 0.01083 1.99186 A16 1.40941 0.02939 0.00000 0.06299 0.07535 1.48476 A17 2.01795 -0.03575 0.00000 -0.08774 -0.09042 1.92753 A18 1.87938 0.00295 0.00000 -0.01403 -0.02043 1.85895 A19 2.05318 -0.00779 0.00000 0.00153 0.00035 2.05353 A20 2.11870 -0.00502 0.00000 -0.00654 -0.00824 2.11047 A21 1.92151 0.01313 0.00000 0.02790 0.02792 1.94944 A22 2.17523 0.03764 0.00000 -0.12067 -0.12608 2.04915 A23 2.04776 -0.01837 0.00000 0.05675 0.05356 2.10132 A24 2.05990 -0.01877 0.00000 0.06761 0.06416 2.12407 A25 1.41996 0.02405 0.00000 0.07639 0.08845 1.50841 A26 1.93470 -0.03333 0.00000 -0.08717 -0.08906 1.84564 A27 1.74235 0.00805 0.00000 0.01629 0.00948 1.75183 A28 2.06277 -0.00368 0.00000 -0.00654 -0.00710 2.05567 A29 2.13626 -0.00267 0.00000 -0.00282 -0.00503 2.13123 A30 2.00400 0.00609 0.00000 0.00601 0.00703 2.01104 D1 1.63124 -0.04896 0.00000 -0.08169 -0.08027 1.55097 D2 -1.28377 -0.02690 0.00000 0.02273 0.02268 -1.26109 D3 -2.91653 -0.02164 0.00000 -0.05745 -0.05565 -2.97218 D4 0.45165 0.00041 0.00000 0.04697 0.04729 0.49894 D5 -0.07871 -0.02797 0.00000 -0.08924 -0.08864 -0.16735 D6 -2.99372 -0.00592 0.00000 0.01518 0.01431 -2.97941 D7 -0.09514 0.00202 0.00000 0.03871 0.03608 -0.05906 D8 -2.13649 -0.00168 0.00000 0.02100 0.02006 -2.11643 D9 2.02684 0.00138 0.00000 0.04307 0.04350 2.07034 D10 -2.19078 -0.00176 0.00000 0.00914 0.00708 -2.18370 D11 2.05105 -0.00545 0.00000 -0.00857 -0.00894 2.04211 D12 -0.06880 -0.00240 0.00000 0.01350 0.01450 -0.05430 D13 2.01675 0.00136 0.00000 0.01604 0.01435 2.03110 D14 -0.02460 -0.00234 0.00000 -0.00167 -0.00167 -0.02627 D15 -2.14445 0.00072 0.00000 0.02039 0.02177 -2.12268 D16 -1.63108 0.04780 0.00000 0.08051 0.07970 -1.55137 D17 2.75461 0.02492 0.00000 0.09329 0.09193 2.84654 D18 0.20651 0.02464 0.00000 0.07356 0.07315 0.27966 D19 1.28276 0.02569 0.00000 -0.02566 -0.02564 1.25712 D20 -0.61473 0.00282 0.00000 -0.01288 -0.01342 -0.62815 D21 3.12035 0.00254 0.00000 -0.03262 -0.03220 3.08815 D22 0.07635 -0.00108 0.00000 -0.05079 -0.04903 0.02732 D23 2.10629 0.00165 0.00000 -0.02533 -0.02443 2.08186 D24 -2.02039 -0.00385 0.00000 -0.06124 -0.06104 -2.08143 D25 2.16867 0.00557 0.00000 -0.00868 -0.00805 2.16062 D26 -2.08457 0.00830 0.00000 0.01678 0.01654 -2.06803 D27 0.07193 0.00279 0.00000 -0.01912 -0.02006 0.05187 D28 -2.01447 -0.00054 0.00000 -0.02692 -0.02581 -2.04028 D29 0.01547 0.00219 0.00000 -0.00145 -0.00121 0.01426 D30 2.17198 -0.00332 0.00000 -0.03736 -0.03781 2.13416 D31 1.85923 -0.04575 0.00000 -0.17831 -0.17338 1.68585 D32 -1.30887 -0.02297 0.00000 -0.00914 -0.00834 -1.31721 D33 -0.13322 -0.01963 0.00000 -0.11078 -0.10986 -0.24309 D34 2.98186 0.00315 0.00000 0.05839 0.05518 3.03704 D35 -2.58896 -0.02499 0.00000 -0.15767 -0.15290 -2.74187 D36 0.52612 -0.00221 0.00000 0.01150 0.01214 0.53826 D37 -1.85658 0.04819 0.00000 0.17646 0.17128 -1.68530 D38 0.04734 0.02265 0.00000 0.11667 0.11617 0.16351 D39 2.74754 0.02346 0.00000 0.10938 0.10488 2.85242 D40 1.31169 0.02525 0.00000 0.00638 0.00415 1.31584 D41 -3.06757 -0.00029 0.00000 -0.05341 -0.05096 -3.11853 D42 -0.36737 0.00052 0.00000 -0.06070 -0.06225 -0.42962 Item Value Threshold Converged? Maximum Force 0.068720 0.000450 NO RMS Force 0.022632 0.000300 NO Maximum Displacement 0.313318 0.001800 NO RMS Displacement 0.082783 0.001200 NO Predicted change in Energy=-3.779254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692036 -2.704351 -0.137833 2 6 0 -1.349562 -1.501404 0.159224 3 6 0 -0.895499 -0.409016 -0.637977 4 6 0 0.767174 0.105080 0.890800 5 6 0 0.291997 -1.000351 1.597637 6 6 0 0.951507 -2.205383 1.415742 7 1 0 -1.031955 -3.642017 0.269452 8 1 0 -1.881726 -1.360902 1.090793 9 1 0 -0.625727 -0.937198 2.152741 10 1 0 1.878584 -2.192635 0.866819 11 1 0 0.832381 -3.031466 2.096102 12 1 0 -0.050620 -2.757721 -0.999940 13 1 0 -1.479610 0.492249 -0.715582 14 1 0 -0.331336 -0.644632 -1.522496 15 1 0 1.737827 0.025251 0.431714 16 1 0 0.569682 1.106610 1.232314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402734 0.000000 3 C 2.357987 1.426539 0.000000 4 C 3.328706 2.756187 2.316449 0.000000 5 C 2.623698 2.239376 2.599576 1.395489 0.000000 6 C 2.315988 2.714654 3.294864 2.376507 1.385692 7 H 1.077332 2.166853 3.360706 4.202818 3.239649 8 H 2.174796 1.082017 2.206213 3.034102 2.260965 9 H 2.893778 2.194624 2.853043 2.149189 1.074405 10 H 2.807003 3.376302 3.625085 2.552509 2.114921 11 H 2.724209 3.294459 4.163892 3.360792 2.160071 12 H 1.075868 2.146915 2.522152 3.526941 3.154860 13 H 3.342501 2.181020 1.076795 2.788979 3.273748 14 H 2.507955 2.144533 1.075253 2.755502 3.201611 15 H 3.698560 3.454981 2.875279 1.076707 2.121712 16 H 4.241775 3.411269 2.818132 1.076428 2.156352 6 7 8 9 10 6 C 0.000000 7 H 2.704075 0.000000 8 H 2.974215 2.569086 0.000000 9 H 2.153864 3.320820 1.698467 0.000000 10 H 1.077474 3.305872 3.857704 3.082416 0.000000 11 H 1.076798 2.680516 3.341827 2.552497 1.819153 12 H 2.672986 1.832036 3.110501 3.685709 2.743344 13 H 4.210711 4.273505 2.618941 3.316580 4.581491 14 H 3.565792 3.561778 3.121863 3.698598 3.604009 15 H 2.561707 4.598573 3.931535 3.078089 2.264541 16 H 3.338972 5.103117 3.481098 2.540342 3.568168 11 12 13 14 15 11 H 0.000000 12 H 3.231115 0.000000 13 H 5.066303 3.561626 0.000000 14 H 4.488370 2.194769 1.806140 0.000000 15 H 3.596323 3.604596 3.447647 2.923887 0.000000 16 H 4.235423 4.505639 2.893326 3.386393 1.781813 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 1.248077 1.073068 -0.260252 2 6 0 1.178795 -0.084480 0.529017 3 6 0 1.026206 -1.274393 -0.242886 4 6 0 -1.282382 -1.088728 -0.199446 5 6 0 -1.054114 0.085313 0.519521 6 6 0 -1.057755 1.277109 -0.187409 7 1 0 1.516583 2.025007 0.166784 8 1 0 0.937376 -0.038895 1.582773 9 1 0 -0.758878 0.042020 1.551659 10 1 0 -1.386145 1.251493 -1.213301 11 1 0 -1.152550 2.232051 0.301049 12 1 0 1.341364 0.980452 -1.328059 13 1 0 1.228204 -2.238684 0.191657 14 1 0 1.243345 -1.211865 -1.294128 15 1 0 -1.670945 -0.995024 -1.199215 16 1 0 -1.651317 -1.973886 0.289511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525454 3.8105336 2.4963643 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 229.8129163541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.001351 0.006052 0.017360 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724585. 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) = -231.519221199 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029717340 0.018662153 0.021501868 2 6 -0.001932194 -0.022982246 -0.097057751 3 6 -0.022410714 -0.012047143 0.029325163 4 6 -0.015411285 -0.005351289 0.011933382 5 6 0.097099248 0.009098315 0.036073621 6 6 -0.012807695 0.016602464 0.016860239 7 1 0.006218572 0.003119164 0.003979527 8 1 -0.013376469 -0.005976210 -0.025370482 9 1 0.018315316 0.002893505 0.009529798 10 1 -0.004148101 -0.001811195 -0.001345154 11 1 -0.008075658 -0.000452266 -0.006301846 12 1 -0.004191079 -0.000076337 0.001704524 13 1 0.007242261 0.003219726 0.009036703 14 1 0.001430901 0.000446253 0.003541928 15 1 -0.004765726 -0.003984644 -0.006579213 16 1 -0.013470036 -0.001360251 -0.006832307 ------------------------------------------------------------------- Cartesian Forces: Max 0.097099248 RMS 0.023749668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047645791 RMS 0.017936304 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 --- -0.13388 -0.03215 -0.02009 0.00036 0.01249 Eigenvalues --- 0.01579 0.01704 0.02350 0.02514 0.02572 Eigenvalues --- 0.02787 0.02841 0.03110 0.03288 0.03531 Eigenvalues --- 0.05655 0.05927 0.06118 0.06164 0.06220 Eigenvalues --- 0.07047 0.07404 0.07735 0.12163 0.13332 Eigenvalues --- 0.14001 0.17334 0.26462 0.35956 0.36342 Eigenvalues --- 0.37908 0.38068 0.38166 0.38267 0.38523 Eigenvalues --- 0.38753 0.38882 0.38909 0.39044 0.40512 Eigenvalues --- 0.47084 0.686491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D42 1 0.57246 -0.56585 -0.17681 0.17306 0.17241 D4 D39 D36 D3 D20 1 -0.17240 0.17100 0.16931 -0.16835 -0.16625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06638 -0.06638 0.00788 -0.13388 2 R2 -0.57246 0.57246 -0.00127 -0.03215 3 R3 0.00408 -0.00408 0.00632 -0.02009 4 R4 0.00330 -0.00330 -0.01350 0.00036 5 R5 -0.06686 0.06686 -0.00010 0.01249 6 R6 0.00023 -0.00023 -0.00196 0.01579 7 R7 0.56585 -0.56585 -0.00055 0.01704 8 R8 -0.00429 0.00429 0.00758 0.02350 9 R9 -0.00367 0.00367 -0.00304 0.02514 10 R10 -0.06518 0.06518 -0.00072 0.02572 11 R11 -0.00360 0.00360 -0.00082 0.02787 12 R12 -0.00431 0.00431 0.00387 0.02841 13 R13 0.06395 -0.06395 0.01035 0.03110 14 R14 -0.00012 0.00012 -0.00111 0.03288 15 R15 0.00337 -0.00337 -0.00070 0.03531 16 R16 0.00405 -0.00405 0.00065 0.05655 17 A1 0.11265 -0.11265 -0.00025 0.05927 18 A2 -0.02579 0.02579 0.00095 0.06118 19 A3 -0.01193 0.01193 0.00442 0.06164 20 A4 0.03394 -0.03394 0.00286 0.06220 21 A5 0.00992 -0.00992 0.00047 0.07047 22 A6 -0.01412 0.01412 0.00020 0.07404 23 A7 -0.00552 0.00552 -0.00282 0.07735 24 A8 -0.01330 0.01330 -0.00068 0.12163 25 A9 0.01644 -0.01644 0.00110 0.13332 26 A10 -0.10540 0.10540 0.00045 0.14001 27 A11 0.04082 -0.04082 -0.00034 0.17334 28 A12 0.02454 -0.02454 -0.00290 0.26462 29 A13 -0.03728 0.03728 -0.00028 0.35956 30 A14 -0.02163 0.02163 0.01483 0.36342 31 A15 0.02591 -0.02591 -0.00005 0.37908 32 A16 -0.10482 0.10482 0.00220 0.38068 33 A17 -0.01957 0.01957 -0.00084 0.38166 34 A18 -0.03561 0.03561 0.00015 0.38267 35 A19 0.03115 -0.03115 -0.00164 0.38523 36 A20 0.03640 -0.03640 0.00105 0.38753 37 A21 0.03022 -0.03022 -0.00140 0.38882 38 A22 -0.00302 0.00302 0.00010 0.38909 39 A23 0.01540 -0.01540 -0.00045 0.39044 40 A24 -0.01272 0.01272 -0.00963 0.40512 41 A25 0.11023 -0.11023 -0.00147 0.47084 42 A26 0.01737 -0.01737 0.07917 0.68649 43 A27 0.03217 -0.03217 0.000001000.00000 44 A28 -0.02435 0.02435 0.000001000.00000 45 A29 -0.02470 0.02470 0.000001000.00000 46 A30 -0.02137 0.02137 0.000001000.00000 47 D1 0.06193 -0.06193 0.000001000.00000 48 D2 0.06598 -0.06598 0.000001000.00000 49 D3 0.16835 -0.16835 0.000001000.00000 50 D4 0.17240 -0.17240 0.000001000.00000 51 D5 -0.01282 0.01282 0.000001000.00000 52 D6 -0.00877 0.00877 0.000001000.00000 53 D7 0.00017 -0.00017 0.000001000.00000 54 D8 -0.00734 0.00734 0.000001000.00000 55 D9 -0.00416 0.00416 0.000001000.00000 56 D10 0.00127 -0.00127 0.000001000.00000 57 D11 -0.00624 0.00624 0.000001000.00000 58 D12 -0.00306 0.00306 0.000001000.00000 59 D13 0.00563 -0.00563 0.000001000.00000 60 D14 -0.00188 0.00188 0.000001000.00000 61 D15 0.00131 -0.00131 0.000001000.00000 62 D16 0.07536 -0.07536 0.000001000.00000 63 D17 0.17681 -0.17681 0.000001000.00000 64 D18 -0.00230 0.00230 0.000001000.00000 65 D19 0.06480 -0.06480 0.000001000.00000 66 D20 0.16625 -0.16625 0.000001000.00000 67 D21 -0.01286 0.01286 0.000001000.00000 68 D22 0.00208 -0.00208 0.000001000.00000 69 D23 -0.00584 0.00584 0.000001000.00000 70 D24 -0.00248 0.00248 0.000001000.00000 71 D25 0.00332 -0.00332 0.000001000.00000 72 D26 -0.00460 0.00460 0.000001000.00000 73 D27 -0.00124 0.00124 0.000001000.00000 74 D28 0.00806 -0.00806 0.000001000.00000 75 D29 0.00013 -0.00013 0.000001000.00000 76 D30 0.00350 -0.00350 0.000001000.00000 77 D31 -0.07177 0.07177 0.000001000.00000 78 D32 -0.06803 0.06803 0.000001000.00000 79 D33 0.00245 -0.00245 0.000001000.00000 80 D34 0.00619 -0.00619 0.000001000.00000 81 D35 -0.17306 0.17306 0.000001000.00000 82 D36 -0.16931 0.16931 0.000001000.00000 83 D37 -0.06513 0.06513 0.000001000.00000 84 D38 0.01090 -0.01090 0.000001000.00000 85 D39 -0.17100 0.17100 0.000001000.00000 86 D40 -0.06654 0.06654 0.000001000.00000 87 D41 0.00949 -0.00949 0.000001000.00000 88 D42 -0.17241 0.17241 0.000001000.00000 RFO step: Lambda0=4.620737968D-04 Lambda=-3.23036727D-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)= 0.06828436 RMS(Int)= 0.00445726 Iteration 2 RMS(Cart)= 0.00463098 RMS(Int)= 0.00218699 Iteration 3 RMS(Cart)= 0.00004638 RMS(Int)= 0.00218682 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00218682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65078 -0.03719 0.00000 -0.03684 -0.03922 2.61156 R2 4.37658 0.04765 0.00000 -0.07766 -0.07709 4.29949 R3 2.03586 -0.00317 0.00000 -0.00229 -0.00229 2.03358 R4 2.03310 -0.00386 0.00000 0.00080 0.00080 2.03390 R5 2.69577 -0.03423 0.00000 -0.02510 -0.02724 2.66853 R6 2.04472 -0.01604 0.00000 -0.00679 -0.00679 2.03793 R7 4.37745 0.03176 0.00000 -0.08480 -0.08531 4.29214 R8 2.03485 -0.00188 0.00000 -0.00297 -0.00297 2.03188 R9 2.03193 -0.00226 0.00000 0.00061 0.00061 2.03254 R10 2.63709 -0.02092 0.00000 0.01735 0.01939 2.65648 R11 2.03468 -0.00120 0.00000 -0.00555 -0.00555 2.02914 R12 2.03415 -0.00096 0.00000 -0.00060 -0.00060 2.03355 R13 2.61858 -0.02848 0.00000 0.01531 0.01770 2.63628 R14 2.03033 -0.01055 0.00000 0.01015 0.01015 2.04048 R15 2.03613 -0.00291 0.00000 -0.00438 -0.00438 2.03175 R16 2.03485 -0.00274 0.00000 -0.00057 -0.00057 2.03428 A1 1.57663 0.02602 0.00000 -0.04428 -0.04389 1.53274 A2 2.11582 -0.00141 0.00000 0.01964 0.01818 2.13400 A3 2.08483 -0.00281 0.00000 -0.01223 -0.01035 2.07448 A4 1.72928 0.00402 0.00000 0.00173 0.00148 1.73077 A5 1.69625 -0.02581 0.00000 0.05125 0.05148 1.74774 A6 2.03518 0.00248 0.00000 -0.00965 -0.01004 2.02514 A7 1.97051 0.03622 0.00000 0.06679 0.06956 2.04007 A8 2.12260 -0.01974 0.00000 -0.03927 -0.04080 2.08179 A9 2.13915 -0.02083 0.00000 -0.02489 -0.02594 2.11321 A10 1.60040 0.02670 0.00000 -0.02335 -0.02290 1.57750 A11 2.10429 -0.00407 0.00000 0.03064 0.02844 2.13274 A12 2.04757 -0.00277 0.00000 -0.01609 -0.01464 2.03292 A13 1.82468 0.00150 0.00000 -0.03831 -0.03744 1.78724 A14 1.78742 -0.02790 0.00000 0.03025 0.02976 1.81718 A15 1.99186 0.00584 0.00000 0.00338 0.00353 1.99540 A16 1.48476 0.02626 0.00000 0.09984 0.10732 1.59208 A17 1.92753 -0.02930 0.00000 -0.10668 -0.10980 1.81774 A18 1.85895 0.00026 0.00000 -0.03856 -0.04286 1.81610 A19 2.05353 -0.00518 0.00000 0.01841 0.01972 2.07326 A20 2.11047 -0.00389 0.00000 -0.01816 -0.01727 2.09320 A21 1.94944 0.00956 0.00000 0.02566 0.02204 1.97148 A22 2.04915 0.04010 0.00000 -0.06925 -0.07463 1.97452 A23 2.10132 -0.02079 0.00000 0.01771 0.01573 2.11705 A24 2.12407 -0.02162 0.00000 0.03308 0.03046 2.15453 A25 1.50841 0.02122 0.00000 0.11896 0.12657 1.63498 A26 1.84564 -0.02756 0.00000 -0.10635 -0.10828 1.73737 A27 1.75183 0.00549 0.00000 -0.00488 -0.00928 1.74255 A28 2.05567 -0.00130 0.00000 0.00579 0.00775 2.06342 A29 2.13123 -0.00318 0.00000 -0.01583 -0.01734 2.11389 A30 2.01104 0.00424 0.00000 0.00505 0.00362 2.01466 D1 1.55097 -0.03704 0.00000 0.02472 0.02586 1.57683 D2 -1.26109 -0.02023 0.00000 0.01978 0.02081 -1.24028 D3 -2.97218 -0.01639 0.00000 0.00177 0.00185 -2.97033 D4 0.49894 0.00042 0.00000 -0.00317 -0.00320 0.49574 D5 -0.16735 -0.02193 0.00000 -0.00790 -0.00774 -0.17509 D6 -2.97941 -0.00512 0.00000 -0.01284 -0.01279 -2.99221 D7 -0.05906 0.00237 0.00000 0.06937 0.06543 0.00637 D8 -2.11643 -0.00017 0.00000 0.03767 0.03834 -2.07809 D9 2.07034 0.00311 0.00000 0.07410 0.07339 2.14373 D10 -2.18370 -0.00160 0.00000 0.05767 0.05470 -2.12900 D11 2.04211 -0.00415 0.00000 0.02597 0.02761 2.06973 D12 -0.05430 -0.00086 0.00000 0.06240 0.06266 0.00837 D13 2.03110 0.00137 0.00000 0.05447 0.05112 2.08222 D14 -0.02627 -0.00118 0.00000 0.02277 0.02403 -0.00224 D15 -2.12268 0.00211 0.00000 0.05920 0.05908 -2.06360 D16 -1.55137 0.03660 0.00000 -0.02711 -0.02707 -1.57844 D17 2.84654 0.01889 0.00000 0.02609 0.02644 2.87298 D18 0.27966 0.01887 0.00000 -0.00806 -0.00786 0.27180 D19 1.25712 0.01999 0.00000 -0.02497 -0.02466 1.23246 D20 -0.62815 0.00228 0.00000 0.02823 0.02885 -0.59930 D21 3.08815 0.00226 0.00000 -0.00592 -0.00545 3.08271 D22 0.02732 -0.00038 0.00000 -0.08845 -0.08504 -0.05772 D23 2.08186 0.00106 0.00000 -0.04171 -0.04273 2.03913 D24 -2.08143 -0.00405 0.00000 -0.09584 -0.09372 -2.17514 D25 2.16062 0.00433 0.00000 -0.07143 -0.06872 2.09190 D26 -2.06803 0.00577 0.00000 -0.02468 -0.02640 -2.09443 D27 0.05187 0.00066 0.00000 -0.07881 -0.07739 -0.02552 D28 -2.04028 -0.00035 0.00000 -0.07021 -0.06785 -2.10813 D29 0.01426 0.00108 0.00000 -0.02346 -0.02553 -0.01127 D30 2.13416 -0.00402 0.00000 -0.07759 -0.07653 2.05764 D31 1.68585 -0.03680 0.00000 -0.16715 -0.16323 1.52262 D32 -1.31721 -0.01679 0.00000 -0.02265 -0.02195 -1.33916 D33 -0.24309 -0.01689 0.00000 -0.10076 -0.10002 -0.34311 D34 3.03704 0.00311 0.00000 0.04374 0.04126 3.07830 D35 -2.74187 -0.02110 0.00000 -0.15398 -0.15101 -2.89288 D36 0.53826 -0.00110 0.00000 -0.00948 -0.00973 0.52852 D37 -1.68530 0.03975 0.00000 0.16535 0.16141 -1.52389 D38 0.16351 0.01965 0.00000 0.10835 0.10835 0.27186 D39 2.85242 0.02012 0.00000 0.09736 0.09490 2.94732 D40 1.31584 0.01963 0.00000 0.01740 0.01513 1.33097 D41 -3.11853 -0.00047 0.00000 -0.03960 -0.03793 3.12672 D42 -0.42962 0.00000 0.00000 -0.05058 -0.05138 -0.48100 Item Value Threshold Converged? Maximum Force 0.047646 0.000450 NO RMS Force 0.017936 0.000300 NO Maximum Displacement 0.327622 0.001800 NO RMS Displacement 0.070141 0.001200 NO Predicted change in Energy=-2.477537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663039 -2.722079 -0.152223 2 6 0 -1.276742 -1.514636 0.122217 3 6 0 -0.864947 -0.400748 -0.641831 4 6 0 0.730961 0.085714 0.899356 5 6 0 0.296631 -0.965782 1.725093 6 6 0 0.895256 -2.187639 1.417040 7 1 0 -1.012366 -3.651525 0.262674 8 1 0 -1.791587 -1.386064 1.061050 9 1 0 -0.595819 -0.875081 2.326111 10 1 0 1.775312 -2.181327 0.799442 11 1 0 0.795897 -3.036512 2.071549 12 1 0 -0.035732 -2.799815 -1.023343 13 1 0 -1.434773 0.510283 -0.679635 14 1 0 -0.308608 -0.612890 -1.537565 15 1 0 1.655193 -0.025067 0.364089 16 1 0 0.525444 1.105284 1.175486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381980 0.000000 3 C 2.380979 1.412123 0.000000 4 C 3.306472 2.682524 2.271305 0.000000 5 C 2.744060 2.312132 2.696452 1.405747 0.000000 6 C 2.275192 2.616692 3.245034 2.337333 1.395057 7 H 1.076122 2.157758 3.377487 4.172710 3.326463 8 H 2.128518 1.078426 2.174698 2.924983 2.231199 9 H 3.091611 2.393707 3.017631 2.172349 1.079776 10 H 2.672758 3.196583 3.495526 2.498025 2.126235 11 H 2.678158 3.226738 4.131355 3.335648 2.158060 12 H 1.076293 2.122286 2.566841 3.551178 3.320849 13 H 3.364804 2.183630 1.075225 2.713646 3.310475 14 H 2.548230 2.122571 1.075573 2.739952 3.337033 15 H 3.593697 3.297508 2.739365 1.073772 2.140786 16 H 4.221850 3.349810 2.739336 1.076108 2.154933 6 7 8 9 10 6 C 0.000000 7 H 2.667310 0.000000 8 H 2.826372 2.525253 0.000000 9 H 2.184611 3.484239 1.814206 0.000000 10 H 1.075158 3.196990 3.663830 3.107935 0.000000 11 H 1.076494 2.630605 3.231124 2.583304 1.819025 12 H 2.682716 1.825669 3.070246 3.903478 2.642906 13 H 4.135682 4.288009 2.598737 3.414320 4.442644 14 H 3.557924 3.601311 3.090279 3.883198 3.502046 15 H 2.522485 4.503038 3.770724 3.104691 2.203048 16 H 3.322417 5.081862 3.404195 2.550101 3.536297 11 12 13 14 15 11 H 0.000000 12 H 3.213408 0.000000 13 H 5.012451 3.610014 0.000000 14 H 4.485487 2.263079 1.807155 0.000000 15 H 3.566878 3.533188 3.305124 2.796130 0.000000 16 H 4.246240 4.516587 2.763684 3.317892 1.792314 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 1.359575 0.969669 -0.217398 2 6 0 1.118408 -0.168682 0.528165 3 6 0 0.912088 -1.368684 -0.187039 4 6 0 -1.322032 -0.964398 -0.250952 5 6 0 -1.164959 0.194894 0.528468 6 6 0 -0.886556 1.331917 -0.230384 7 1 0 1.679626 1.893643 0.231910 8 1 0 0.799105 -0.069783 1.553478 9 1 0 -1.002876 0.136457 1.594409 10 1 0 -1.067255 1.293156 -1.289540 11 1 0 -0.916973 2.314587 0.208107 12 1 0 1.541519 0.870078 -1.273516 13 1 0 0.958801 -2.332996 0.286278 14 1 0 1.208529 -1.367751 -1.220954 15 1 0 -1.539800 -0.858603 -1.297074 16 1 0 -1.759821 -1.847080 0.181741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645096 3.8415817 2.5179389 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 230.3140839474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998676 0.004576 0.026147 0.044065 Ang= 5.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724713. 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) = -231.540035401 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 -0.013864638 0.012324968 0.012022063 2 6 -0.013907168 -0.012903933 -0.075474081 3 6 -0.007527008 -0.012468500 0.024723564 4 6 -0.024940555 0.001179827 0.019704610 5 6 0.087415551 0.003200176 0.002382429 6 6 -0.016524219 0.012772062 0.030501550 7 1 0.004264058 0.003660167 0.004859967 8 1 -0.013508300 -0.003492232 -0.019921142 9 1 0.017653099 0.000994931 0.005731897 10 1 -0.003137178 -0.000859070 -0.000312683 11 1 -0.005885117 -0.001347632 -0.005642410 12 1 -0.002920823 -0.000975499 0.000904653 13 1 0.003775254 0.000856980 0.008613131 14 1 0.001495445 0.001570268 0.001612119 15 1 -0.003393298 -0.003971161 -0.003613408 16 1 -0.008995102 -0.000541350 -0.006092260 ------------------------------------------------------------------- Cartesian Forces: Max 0.087415551 RMS 0.019759230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038430655 RMS 0.014555451 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 --- -0.13352 -0.02303 -0.00587 0.00585 0.01258 Eigenvalues --- 0.01584 0.01743 0.02361 0.02525 0.02570 Eigenvalues --- 0.02802 0.02857 0.03116 0.03281 0.03788 Eigenvalues --- 0.05652 0.05925 0.06115 0.06177 0.06333 Eigenvalues --- 0.07000 0.07391 0.07732 0.12079 0.12914 Eigenvalues --- 0.14551 0.17075 0.26435 0.35983 0.36317 Eigenvalues --- 0.37911 0.38062 0.38167 0.38280 0.38520 Eigenvalues --- 0.38751 0.38884 0.38909 0.39044 0.40665 Eigenvalues --- 0.47011 0.687621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D4 1 0.57266 -0.56544 -0.17781 0.17452 -0.17267 D42 D3 D39 D20 D36 1 0.17129 -0.17029 0.17021 -0.16933 0.16825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06362 -0.06362 0.00851 -0.13352 2 R2 -0.57266 0.57266 0.00690 -0.02303 3 R3 0.00407 -0.00407 -0.00544 -0.00587 4 R4 0.00336 -0.00336 -0.00901 0.00585 5 R5 -0.06687 0.06687 -0.00003 0.01258 6 R6 0.00005 -0.00005 0.00227 0.01584 7 R7 0.56544 -0.56544 -0.00071 0.01743 8 R8 -0.00430 0.00430 0.00628 0.02361 9 R9 -0.00359 0.00359 -0.00336 0.02525 10 R10 -0.06548 0.06548 -0.00023 0.02570 11 R11 -0.00365 0.00365 0.00286 0.02802 12 R12 -0.00428 0.00428 -0.00084 0.02857 13 R13 0.06695 -0.06695 -0.00868 0.03116 14 R14 0.00009 -0.00009 0.00045 0.03281 15 R15 0.00332 -0.00332 0.00355 0.03788 16 R16 0.00408 -0.00408 0.00036 0.05652 17 A1 0.10746 -0.10746 -0.00047 0.05925 18 A2 -0.02255 0.02255 0.00159 0.06115 19 A3 -0.01435 0.01435 -0.00151 0.06177 20 A4 0.03401 -0.03401 0.00378 0.06333 21 A5 0.01423 -0.01423 0.00019 0.07000 22 A6 -0.01596 0.01596 0.00014 0.07391 23 A7 -0.00304 0.00304 -0.00227 0.07732 24 A8 -0.01444 0.01444 -0.00054 0.12079 25 A9 0.01581 -0.01581 0.00048 0.12914 26 A10 -0.10632 0.10632 0.00213 0.14551 27 A11 0.03547 -0.03547 0.00034 0.17075 28 A12 0.02534 -0.02534 -0.00474 0.26435 29 A13 -0.03523 0.03523 -0.00050 0.35983 30 A14 -0.02154 0.02154 0.01217 0.36317 31 A15 0.02461 -0.02461 -0.00053 0.37911 32 A16 -0.10269 0.10269 0.00071 0.38062 33 A17 -0.01929 0.01929 -0.00036 0.38167 34 A18 -0.03970 0.03970 0.00092 0.38280 35 A19 0.02681 -0.02681 -0.00110 0.38520 36 A20 0.03872 -0.03872 0.00052 0.38751 37 A21 0.02636 -0.02636 -0.00084 0.38884 38 A22 -0.00284 0.00284 -0.00012 0.38909 39 A23 0.01527 -0.01527 0.00039 0.39044 40 A24 -0.01345 0.01345 -0.00535 0.40665 41 A25 0.11310 -0.11310 -0.00075 0.47011 42 A26 0.01444 -0.01444 0.06401 0.68762 43 A27 0.03443 -0.03443 0.000001000.00000 44 A28 -0.02155 0.02155 0.000001000.00000 45 A29 -0.03295 0.03295 0.000001000.00000 46 A30 -0.01936 0.01936 0.000001000.00000 47 D1 0.06340 -0.06340 0.000001000.00000 48 D2 0.06578 -0.06578 0.000001000.00000 49 D3 0.17029 -0.17029 0.000001000.00000 50 D4 0.17267 -0.17267 0.000001000.00000 51 D5 -0.01144 0.01144 0.000001000.00000 52 D6 -0.00905 0.00905 0.000001000.00000 53 D7 -0.00100 0.00100 0.000001000.00000 54 D8 -0.00721 0.00721 0.000001000.00000 55 D9 -0.00070 0.00070 0.000001000.00000 56 D10 0.00201 -0.00201 0.000001000.00000 57 D11 -0.00421 0.00421 0.000001000.00000 58 D12 0.00230 -0.00230 0.000001000.00000 59 D13 0.00489 -0.00489 0.000001000.00000 60 D14 -0.00133 0.00133 0.000001000.00000 61 D15 0.00518 -0.00518 0.000001000.00000 62 D16 0.07244 -0.07244 0.000001000.00000 63 D17 0.17781 -0.17781 0.000001000.00000 64 D18 -0.00334 0.00334 0.000001000.00000 65 D19 0.06396 -0.06396 0.000001000.00000 66 D20 0.16933 -0.16933 0.000001000.00000 67 D21 -0.01182 0.01182 0.000001000.00000 68 D22 -0.00079 0.00079 0.000001000.00000 69 D23 -0.00726 0.00726 0.000001000.00000 70 D24 -0.00283 0.00283 0.000001000.00000 71 D25 0.00219 -0.00219 0.000001000.00000 72 D26 -0.00429 0.00429 0.000001000.00000 73 D27 0.00015 -0.00015 0.000001000.00000 74 D28 0.00634 -0.00634 0.000001000.00000 75 D29 -0.00013 0.00013 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.07322 0.07322 0.000001000.00000 78 D32 -0.06695 0.06695 0.000001000.00000 79 D33 0.00365 -0.00365 0.000001000.00000 80 D34 0.00992 -0.00992 0.000001000.00000 81 D35 -0.17452 0.17452 0.000001000.00000 82 D36 -0.16825 0.16825 0.000001000.00000 83 D37 -0.06430 0.06430 0.000001000.00000 84 D38 0.01219 -0.01219 0.000001000.00000 85 D39 -0.17021 0.17021 0.000001000.00000 86 D40 -0.06538 0.06538 0.000001000.00000 87 D41 0.01111 -0.01111 0.000001000.00000 88 D42 -0.17129 0.17129 0.000001000.00000 RFO step: Lambda0=5.405710332D-04 Lambda=-2.66084725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.07492157 RMS(Int)= 0.00321537 Iteration 2 RMS(Cart)= 0.00373148 RMS(Int)= 0.00121367 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00121365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.02212 0.00000 0.01858 0.01885 2.63042 R2 4.29949 0.03843 0.00000 -0.11482 -0.11416 4.18533 R3 2.03358 -0.00267 0.00000 -0.00188 -0.00188 2.03170 R4 2.03390 -0.00236 0.00000 -0.00146 -0.00146 2.03244 R5 2.66853 -0.02702 0.00000 -0.00928 -0.00811 2.66042 R6 2.03793 -0.01131 0.00000 0.00445 0.00445 2.04237 R7 4.29214 0.02260 0.00000 -0.14032 -0.14101 4.15113 R8 2.03188 -0.00158 0.00000 -0.00067 -0.00067 2.03121 R9 2.03254 -0.00088 0.00000 -0.00303 -0.00303 2.02951 R10 2.65648 -0.01977 0.00000 0.03388 0.03263 2.68911 R11 2.02914 -0.00071 0.00000 -0.00101 -0.00101 2.02813 R12 2.03355 -0.00036 0.00000 -0.00178 -0.00178 2.03177 R13 2.63628 -0.02470 0.00000 -0.02928 -0.02941 2.60686 R14 2.04048 -0.01132 0.00000 -0.00085 -0.00085 2.03964 R15 2.03175 -0.00239 0.00000 -0.00027 -0.00027 2.03149 R16 2.03428 -0.00182 0.00000 0.00063 0.00063 2.03491 A1 1.53274 0.02080 0.00000 0.11605 0.11707 1.64980 A2 2.13400 -0.00266 0.00000 0.01666 0.01565 2.14965 A3 2.07448 -0.00129 0.00000 -0.03813 -0.03825 2.03623 A4 1.73077 0.00299 0.00000 -0.01551 -0.01875 1.71202 A5 1.74774 -0.02071 0.00000 -0.04518 -0.04308 1.70465 A6 2.02514 0.00254 0.00000 0.00182 0.00085 2.02598 A7 2.04007 0.02931 0.00000 -0.03717 -0.03875 2.00131 A8 2.08179 -0.01463 0.00000 0.06054 0.05732 2.13911 A9 2.11321 -0.01779 0.00000 -0.05247 -0.05216 2.06105 A10 1.57750 0.02080 0.00000 0.01279 0.01515 1.59265 A11 2.13274 -0.00600 0.00000 -0.01622 -0.01670 2.11603 A12 2.03292 0.00033 0.00000 0.03680 0.03654 2.06946 A13 1.78724 0.00257 0.00000 -0.02051 -0.02103 1.76621 A14 1.81718 -0.02283 0.00000 -0.04492 -0.04622 1.77096 A15 1.99540 0.00457 0.00000 0.00623 0.00531 2.00071 A16 1.59208 0.02063 0.00000 0.08879 0.08787 1.67995 A17 1.81774 -0.02347 0.00000 -0.02641 -0.02554 1.79220 A18 1.81610 0.00053 0.00000 -0.06584 -0.06655 1.74954 A19 2.07326 -0.00514 0.00000 -0.03848 -0.03793 2.03533 A20 2.09320 -0.00020 0.00000 0.02386 0.02572 2.11892 A21 1.97148 0.00592 0.00000 0.01464 0.01292 1.98440 A22 1.97452 0.03408 0.00000 -0.00946 -0.00972 1.96480 A23 2.11705 -0.01824 0.00000 0.04885 0.04709 2.16414 A24 2.15453 -0.01965 0.00000 -0.05773 -0.05802 2.09651 A25 1.63498 0.01511 0.00000 -0.02358 -0.02285 1.61214 A26 1.73737 -0.02248 0.00000 -0.02216 -0.02193 1.71544 A27 1.74255 0.00581 0.00000 0.03293 0.03272 1.77527 A28 2.06342 -0.00105 0.00000 0.02830 0.02852 2.09194 A29 2.11389 -0.00102 0.00000 -0.01229 -0.01283 2.10106 A30 2.01466 0.00232 0.00000 -0.01003 -0.00983 2.00483 D1 1.57683 -0.03012 0.00000 -0.09171 -0.09240 1.48443 D2 -1.24028 -0.01675 0.00000 0.01369 0.01535 -1.22493 D3 -2.97033 -0.01357 0.00000 -0.03542 -0.03539 -3.00572 D4 0.49574 -0.00020 0.00000 0.06998 0.07236 0.56810 D5 -0.17509 -0.01787 0.00000 -0.10188 -0.10200 -0.27709 D6 -2.99221 -0.00450 0.00000 0.00352 0.00575 -2.98646 D7 0.00637 -0.00183 0.00000 0.03815 0.04012 0.04649 D8 -2.07809 -0.00042 0.00000 0.01821 0.01908 -2.05901 D9 2.14373 0.00192 0.00000 0.02580 0.02690 2.17063 D10 -2.12900 -0.00277 0.00000 0.00277 0.00359 -2.12541 D11 2.06973 -0.00137 0.00000 -0.01717 -0.01745 2.05228 D12 0.00837 0.00098 0.00000 -0.00958 -0.00963 -0.00126 D13 2.08222 -0.00048 0.00000 0.01813 0.01863 2.10086 D14 -0.00224 0.00093 0.00000 -0.00182 -0.00241 -0.00464 D15 -2.06360 0.00327 0.00000 0.00578 0.00541 -2.05819 D16 -1.57844 0.03017 0.00000 0.10260 0.10132 -1.47712 D17 2.87298 0.01456 0.00000 0.12157 0.11949 2.99247 D18 0.27180 0.01531 0.00000 0.06413 0.06255 0.33435 D19 1.23246 0.01739 0.00000 0.01753 0.02029 1.25275 D20 -0.59930 0.00178 0.00000 0.03651 0.03845 -0.56084 D21 3.08271 0.00253 0.00000 -0.02093 -0.01849 3.06422 D22 -0.05772 0.00516 0.00000 0.07014 0.06950 0.01178 D23 2.03913 0.00204 0.00000 0.05237 0.05167 2.09080 D24 -2.17514 -0.00104 0.00000 0.02968 0.03077 -2.14438 D25 2.09190 0.00489 0.00000 0.05366 0.05297 2.14487 D26 -2.09443 0.00177 0.00000 0.03589 0.03514 -2.05929 D27 -0.02552 -0.00131 0.00000 0.01320 0.01424 -0.01128 D28 -2.10813 0.00201 0.00000 0.03440 0.03409 -2.07404 D29 -0.01127 -0.00111 0.00000 0.01663 0.01626 0.00499 D30 2.05764 -0.00419 0.00000 -0.00606 -0.00464 2.05299 D31 1.52262 -0.03039 0.00000 -0.04481 -0.04722 1.47540 D32 -1.33916 -0.01371 0.00000 0.03312 0.03297 -1.30619 D33 -0.34311 -0.01426 0.00000 -0.05854 -0.05909 -0.40220 D34 3.07830 0.00242 0.00000 0.01939 0.02110 3.09940 D35 -2.89288 -0.01726 0.00000 -0.06312 -0.06399 -2.95687 D36 0.52852 -0.00058 0.00000 0.01481 0.01620 0.54472 D37 -1.52389 0.03405 0.00000 0.06454 0.06356 -1.46033 D38 0.27186 0.01653 0.00000 0.03105 0.02986 0.30172 D39 2.94732 0.01774 0.00000 0.04310 0.04189 2.98921 D40 1.33097 0.01749 0.00000 0.00457 0.00586 1.33683 D41 3.12672 -0.00003 0.00000 -0.02891 -0.02784 3.09888 D42 -0.48100 0.00118 0.00000 -0.01687 -0.01580 -0.49681 Item Value Threshold Converged? Maximum Force 0.038431 0.000450 NO RMS Force 0.014555 0.000300 NO Maximum Displacement 0.256550 0.001800 NO RMS Displacement 0.074290 0.001200 NO Predicted change in Energy=-1.744538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644378 -2.673761 -0.085314 2 6 0 -1.334108 -1.479202 0.101343 3 6 0 -0.847205 -0.395425 -0.653868 4 6 0 0.670092 0.048134 0.871413 5 6 0 0.319926 -1.013624 1.751765 6 6 0 0.922242 -2.206358 1.408836 7 1 0 -0.970813 -3.611884 0.326103 8 1 0 -1.888703 -1.262550 1.003323 9 1 0 -0.556191 -1.010841 2.382132 10 1 0 1.770890 -2.207100 0.748944 11 1 0 0.858679 -3.057223 2.065756 12 1 0 -0.006056 -2.732728 -0.948916 13 1 0 -1.378989 0.537694 -0.696809 14 1 0 -0.234198 -0.601154 -1.511371 15 1 0 1.589258 -0.060990 0.328211 16 1 0 0.420636 1.069130 1.097962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391956 0.000000 3 C 2.356949 1.407831 0.000000 4 C 3.170469 2.634877 2.196684 0.000000 5 C 2.657216 2.382537 2.744347 1.423014 0.000000 6 C 2.214780 2.707288 3.265757 2.331338 1.379493 7 H 1.075127 2.175048 3.364703 4.047921 3.232565 8 H 2.173705 1.080778 2.140772 2.877973 2.345245 9 H 2.976806 2.454896 3.111387 2.215282 1.079329 10 H 2.597553 3.254264 3.479148 2.512535 2.129632 11 H 2.652042 3.340267 4.170319 3.332456 2.136619 12 H 1.075519 2.106678 2.501513 3.391750 3.217959 13 H 3.350675 2.169546 1.074872 2.626352 3.359824 14 H 2.549037 2.140471 1.073971 2.630014 3.335453 15 H 3.462182 3.257124 2.648147 1.073239 2.131953 16 H 4.067387 3.250595 2.611753 1.075168 2.185284 6 7 8 9 10 6 C 0.000000 7 H 2.594508 0.000000 8 H 2.992763 2.611613 0.000000 9 H 2.135962 3.341346 1.933925 0.000000 10 H 1.075016 3.109526 3.788074 3.084419 0.000000 11 H 1.076827 2.584779 3.449308 2.507913 1.813514 12 H 2.588010 1.824649 3.084967 3.789911 2.513275 13 H 4.154422 4.293245 2.528069 3.543281 4.421067 14 H 3.527271 3.603250 3.081967 3.928218 3.421763 15 H 2.493043 4.377535 3.741088 3.118294 2.194491 16 H 3.328224 4.944066 3.283099 2.632406 3.560714 11 12 13 14 15 11 H 0.000000 12 H 3.152984 0.000000 13 H 5.055922 3.555863 0.000000 14 H 4.474650 2.216306 1.808600 0.000000 15 H 3.539805 3.363668 3.196808 2.645908 0.000000 16 H 4.260903 4.338883 2.596590 3.166588 1.798713 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 0.673727 1.446004 -0.203769 2 6 0 1.127300 0.359534 0.538790 3 6 0 1.448745 -0.779794 -0.223177 4 6 0 -0.647631 -1.435967 -0.215116 5 6 0 -1.150852 -0.337962 0.537294 6 6 0 -1.431422 0.759387 -0.250175 7 1 0 0.506058 2.419534 0.220524 8 1 0 0.874152 0.220404 1.580251 9 1 0 -1.008967 -0.219495 1.600677 10 1 0 -1.532978 0.642833 -1.314018 11 1 0 -1.947683 1.608977 0.163621 12 1 0 0.857498 1.417159 -1.263078 13 1 0 1.934945 -1.628951 0.221672 14 1 0 1.630894 -0.659795 -1.274764 15 1 0 -0.892514 -1.455420 -1.259862 16 1 0 -0.540611 -2.412471 0.221888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984794 3.9008021 2.5644679 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 231.2567575700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969494 0.001700 -0.005060 -0.245059 Ang= 28.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724757. 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) = -231.552987704 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 -0.024904939 0.011276048 0.008826420 2 6 0.003577905 -0.015834954 -0.064243095 3 6 -0.005623522 -0.002818797 0.028789870 4 6 -0.026733933 -0.003482348 0.023133546 5 6 0.073483347 0.016078735 -0.011193684 6 6 -0.011185610 0.000960183 0.026544133 7 1 0.002065230 0.003481992 0.004250192 8 1 -0.009985316 -0.009212622 -0.016897679 9 1 0.014589039 0.006989783 0.003709210 10 1 -0.002162088 0.001031700 0.000634424 11 1 -0.005845502 -0.002313694 -0.005842219 12 1 -0.001977921 -0.003572977 0.000744008 13 1 0.002444864 0.000697484 0.005129089 14 1 -0.000348843 -0.000606237 0.000441788 15 1 -0.001842109 -0.001208823 -0.002941449 16 1 -0.005550602 -0.001465473 -0.001084554 ------------------------------------------------------------------- Cartesian Forces: Max 0.073483347 RMS 0.017629787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033455805 RMS 0.012574392 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 --- -0.19125 -0.01551 0.00511 0.00936 0.01717 Eigenvalues --- 0.02115 0.02370 0.02482 0.02548 0.02637 Eigenvalues --- 0.02826 0.03063 0.03148 0.03706 0.05399 Eigenvalues --- 0.05795 0.06095 0.06196 0.06227 0.06665 Eigenvalues --- 0.07028 0.07574 0.08106 0.11769 0.12857 Eigenvalues --- 0.14516 0.17103 0.30298 0.35981 0.36272 Eigenvalues --- 0.37922 0.38159 0.38231 0.38482 0.38516 Eigenvalues --- 0.38755 0.38884 0.38938 0.39315 0.40625 Eigenvalues --- 0.46956 0.686781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60184 -0.51483 -0.24424 -0.22142 0.21872 R13 D17 D35 D4 D20 1 0.19107 0.12124 -0.11202 0.11114 0.10908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06754 0.21872 -0.00545 -0.19125 2 R2 -0.57249 -0.51483 -0.01919 -0.01551 3 R3 0.00408 -0.00301 -0.01682 0.00511 4 R4 0.00338 -0.00365 0.00288 0.00936 5 R5 -0.06429 -0.24424 -0.00083 0.01717 6 R6 0.00008 0.00167 -0.00488 0.02115 7 R7 0.56505 0.60184 -0.01107 0.02370 8 R8 -0.00426 0.00068 0.00290 0.02482 9 R9 -0.00358 0.00311 -0.00138 0.02548 10 R10 -0.06799 -0.22142 0.00126 0.02637 11 R11 -0.00359 0.00331 0.00149 0.02826 12 R12 -0.00426 0.00070 -0.00670 0.03063 13 R13 0.06379 0.19107 0.00946 0.03148 14 R14 0.00005 0.00131 0.00665 0.03706 15 R15 0.00337 -0.00368 -0.00037 0.05399 16 R16 0.00411 -0.00273 0.00152 0.05795 17 A1 0.11165 0.10632 0.00295 0.06095 18 A2 -0.02986 -0.01835 -0.00193 0.06196 19 A3 -0.01864 -0.03385 0.00427 0.06227 20 A4 0.03122 -0.02430 0.00309 0.06665 21 A5 0.01731 0.02956 -0.00011 0.07028 22 A6 -0.01653 0.00715 -0.00276 0.07574 23 A7 -0.00082 0.00004 -0.00104 0.08106 24 A8 -0.01487 -0.00754 0.00015 0.11769 25 A9 0.01447 0.00319 -0.00215 0.12857 26 A10 -0.10148 -0.09484 0.00182 0.14516 27 A11 0.03276 0.03204 0.00626 0.17103 28 A12 0.02081 0.03180 -0.01148 0.30298 29 A13 -0.03901 0.00223 -0.00073 0.35981 30 A14 -0.02020 -0.02536 0.02092 0.36272 31 A15 0.02184 -0.00750 -0.00045 0.37922 32 A16 -0.10588 -0.10374 0.00068 0.38159 33 A17 -0.02110 -0.01863 -0.00377 0.38231 34 A18 -0.03662 0.00935 -0.00615 0.38482 35 A19 0.02916 0.03258 -0.00132 0.38516 36 A20 0.03941 0.03855 -0.00037 0.38755 37 A21 0.02449 -0.00617 -0.00144 0.38884 38 A22 -0.00386 -0.00011 0.00166 0.38938 39 A23 0.01636 0.01058 0.00758 0.39315 40 A24 -0.01409 -0.01393 -0.00733 0.40625 41 A25 0.10560 0.09728 0.00188 0.46956 42 A26 0.01500 0.02640 0.10974 0.68678 43 A27 0.03864 -0.02107 0.000001000.00000 44 A28 -0.01734 -0.02604 0.000001000.00000 45 A29 -0.03352 -0.02590 0.000001000.00000 46 A30 -0.01943 0.00574 0.000001000.00000 47 D1 0.06562 0.06192 0.000001000.00000 48 D2 0.06479 0.07175 0.000001000.00000 49 D3 0.17358 0.10130 0.000001000.00000 50 D4 0.17274 0.11114 0.000001000.00000 51 D5 -0.00949 -0.02156 0.000001000.00000 52 D6 -0.01033 -0.01173 0.000001000.00000 53 D7 0.00038 0.00345 0.000001000.00000 54 D8 -0.00442 0.00760 0.000001000.00000 55 D9 0.00091 -0.00092 0.000001000.00000 56 D10 -0.00026 0.00293 0.000001000.00000 57 D11 -0.00507 0.00708 0.000001000.00000 58 D12 0.00026 -0.00144 0.000001000.00000 59 D13 0.00574 -0.00581 0.000001000.00000 60 D14 0.00093 -0.00166 0.000001000.00000 61 D15 0.00626 -0.01018 0.000001000.00000 62 D16 0.07189 0.06963 0.000001000.00000 63 D17 0.17631 0.12124 0.000001000.00000 64 D18 -0.00552 -0.00824 0.000001000.00000 65 D19 0.06516 0.05748 0.000001000.00000 66 D20 0.16959 0.10908 0.000001000.00000 67 D21 -0.01225 -0.02039 0.000001000.00000 68 D22 -0.00010 0.00511 0.000001000.00000 69 D23 -0.00836 0.00176 0.000001000.00000 70 D24 -0.00151 -0.00757 0.000001000.00000 71 D25 0.00264 0.01497 0.000001000.00000 72 D26 -0.00562 0.01162 0.000001000.00000 73 D27 0.00123 0.00228 0.000001000.00000 74 D28 0.00620 -0.00080 0.000001000.00000 75 D29 -0.00206 -0.00415 0.000001000.00000 76 D30 0.00479 -0.01349 0.000001000.00000 77 D31 -0.07337 -0.06530 0.000001000.00000 78 D32 -0.06516 -0.05175 0.000001000.00000 79 D33 0.00228 0.00536 0.000001000.00000 80 D34 0.01049 0.01892 0.000001000.00000 81 D35 -0.17676 -0.11202 0.000001000.00000 82 D36 -0.16855 -0.09847 0.000001000.00000 83 D37 -0.06535 -0.06491 0.000001000.00000 84 D38 0.01204 0.01947 0.000001000.00000 85 D39 -0.16936 -0.09508 0.000001000.00000 86 D40 -0.06628 -0.07237 0.000001000.00000 87 D41 0.01111 0.01202 0.000001000.00000 88 D42 -0.17030 -0.10254 0.000001000.00000 RFO step: Lambda0=1.550994563D-04 Lambda=-4.31697953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.06848727 RMS(Int)= 0.00268499 Iteration 2 RMS(Cart)= 0.00311436 RMS(Int)= 0.00117268 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00117267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63042 -0.02211 0.00000 -0.00421 -0.00316 2.62726 R2 4.18533 0.03346 0.00000 -0.13088 -0.13150 4.05383 R3 2.03170 -0.00204 0.00000 -0.00043 -0.00043 2.03126 R4 2.03244 -0.00158 0.00000 -0.00183 -0.00183 2.03061 R5 2.66042 -0.01906 0.00000 0.01974 0.02068 2.68110 R6 2.04237 -0.01083 0.00000 0.00493 0.00493 2.04730 R7 4.15113 0.01687 0.00000 -0.14525 -0.14463 4.00650 R8 2.03121 -0.00081 0.00000 -0.00100 -0.00100 2.03021 R9 2.02951 -0.00044 0.00000 -0.00129 -0.00129 2.02822 R10 2.68911 -0.02533 0.00000 -0.04083 -0.04162 2.64748 R11 2.02813 0.00003 0.00000 -0.00010 -0.00010 2.02803 R12 2.03177 -0.00033 0.00000 -0.00123 -0.00123 2.03055 R13 2.60686 -0.01115 0.00000 0.01876 0.01756 2.62442 R14 2.03964 -0.00966 0.00000 -0.00274 -0.00274 2.03689 R15 2.03149 -0.00210 0.00000 -0.00090 -0.00090 2.03059 R16 2.03491 -0.00139 0.00000 -0.00297 -0.00297 2.03194 A1 1.64980 0.01208 0.00000 0.03685 0.03850 1.68831 A2 2.14965 -0.00504 0.00000 -0.02422 -0.02489 2.12476 A3 2.03623 0.00311 0.00000 0.02364 0.02333 2.05957 A4 1.71202 0.00697 0.00000 0.03082 0.03095 1.74298 A5 1.70465 -0.01765 0.00000 -0.04224 -0.04318 1.66148 A6 2.02598 0.00088 0.00000 -0.01076 -0.01036 2.01562 A7 2.00131 0.02876 0.00000 -0.02868 -0.03131 1.97000 A8 2.13911 -0.01772 0.00000 -0.04930 -0.04882 2.09029 A9 2.06105 -0.01396 0.00000 0.03870 0.03591 2.09696 A10 1.59265 0.02012 0.00000 0.12108 0.12236 1.71502 A11 2.11603 -0.00247 0.00000 0.01306 0.01496 2.13099 A12 2.06946 -0.00300 0.00000 -0.02675 -0.02621 2.04326 A13 1.76621 0.00042 0.00000 -0.05847 -0.06149 1.70472 A14 1.77096 -0.01745 0.00000 -0.05327 -0.05240 1.71856 A15 2.00071 0.00351 0.00000 0.00756 0.00504 2.00575 A16 1.67995 0.01251 0.00000 -0.01086 -0.01195 1.66800 A17 1.79220 -0.01959 0.00000 -0.03441 -0.03365 1.75854 A18 1.74954 0.00600 0.00000 -0.02016 -0.01983 1.72972 A19 2.03533 0.00007 0.00000 0.03197 0.03228 2.06761 A20 2.11892 -0.00329 0.00000 -0.00064 -0.00186 2.11706 A21 1.98440 0.00312 0.00000 0.00487 0.00366 1.98806 A22 1.96480 0.03306 0.00000 0.02483 0.02521 1.99001 A23 2.16414 -0.02189 0.00000 -0.06749 -0.06854 2.09560 A24 2.09651 -0.01469 0.00000 0.01846 0.01663 2.11314 A25 1.61214 0.01466 0.00000 0.06979 0.06816 1.68030 A26 1.71544 -0.01714 0.00000 -0.01284 -0.01223 1.70321 A27 1.77527 0.00151 0.00000 -0.03811 -0.03759 1.73767 A28 2.09194 -0.00404 0.00000 -0.03307 -0.03244 2.05950 A29 2.10106 0.00153 0.00000 0.02107 0.02123 2.12229 A30 2.00483 0.00254 0.00000 0.00228 0.00158 2.00640 D1 1.48443 -0.02803 0.00000 -0.11902 -0.11755 1.36689 D2 -1.22493 -0.01816 0.00000 -0.03089 -0.03252 -1.25745 D3 -3.00572 -0.01240 0.00000 -0.06173 -0.06028 -3.06600 D4 0.56810 -0.00253 0.00000 0.02640 0.02475 0.59285 D5 -0.27709 -0.01495 0.00000 -0.09477 -0.09365 -0.37075 D6 -2.98646 -0.00509 0.00000 -0.00664 -0.00863 -2.99508 D7 0.04649 -0.00546 0.00000 -0.06417 -0.06222 -0.01574 D8 -2.05901 -0.00188 0.00000 -0.04225 -0.04091 -2.09991 D9 2.17063 0.00034 0.00000 -0.03027 -0.02954 2.14109 D10 -2.12541 -0.00437 0.00000 -0.05358 -0.05333 -2.17874 D11 2.05228 -0.00079 0.00000 -0.03166 -0.03202 2.02027 D12 -0.00126 0.00143 0.00000 -0.01968 -0.02065 -0.02191 D13 2.10086 -0.00277 0.00000 -0.03965 -0.03888 2.06198 D14 -0.00464 0.00081 0.00000 -0.01773 -0.01756 -0.02220 D15 -2.05819 0.00303 0.00000 -0.00575 -0.00619 -2.06438 D16 -1.47712 0.02282 0.00000 0.10215 0.10244 -1.37468 D17 2.99247 0.01006 0.00000 0.09270 0.09219 3.08466 D18 0.33435 0.01368 0.00000 0.10529 0.10547 0.43982 D19 1.25275 0.01179 0.00000 -0.00403 -0.00528 1.24747 D20 -0.56084 -0.00097 0.00000 -0.01348 -0.01554 -0.57638 D21 3.06422 0.00265 0.00000 -0.00090 -0.00226 3.06196 D22 0.01178 -0.00053 0.00000 -0.01596 -0.01724 -0.00546 D23 2.09080 -0.00138 0.00000 0.00568 0.00505 2.09585 D24 -2.14438 -0.00222 0.00000 -0.00708 -0.00738 -2.15176 D25 2.14487 0.00198 0.00000 0.01868 0.01647 2.16134 D26 -2.05929 0.00112 0.00000 0.04033 0.03876 -2.02053 D27 -0.01128 0.00029 0.00000 0.02757 0.02632 0.01505 D28 -2.07404 0.00007 0.00000 -0.01068 -0.01034 -2.08438 D29 0.00499 -0.00079 0.00000 0.01096 0.01195 0.01693 D30 2.05299 -0.00162 0.00000 -0.00180 -0.00049 2.05251 D31 1.47540 -0.02775 0.00000 -0.06468 -0.06401 1.41139 D32 -1.30619 -0.01538 0.00000 0.00176 0.00120 -1.30499 D33 -0.40220 -0.01222 0.00000 -0.02772 -0.02665 -0.42885 D34 3.09940 0.00015 0.00000 0.03872 0.03856 3.13796 D35 -2.95687 -0.01311 0.00000 -0.09644 -0.09623 -3.05310 D36 0.54472 -0.00074 0.00000 -0.03000 -0.03102 0.51370 D37 -1.46033 0.02596 0.00000 0.04769 0.05058 -1.40975 D38 0.30172 0.01409 0.00000 0.06905 0.06977 0.37148 D39 2.98921 0.01481 0.00000 0.04515 0.04644 3.03565 D40 1.33683 0.01192 0.00000 -0.03580 -0.03492 1.30191 D41 3.09888 0.00005 0.00000 -0.01443 -0.01574 3.08314 D42 -0.49681 0.00078 0.00000 -0.03834 -0.03907 -0.53587 Item Value Threshold Converged? Maximum Force 0.033456 0.000450 NO RMS Force 0.012574 0.000300 NO Maximum Displacement 0.237848 0.001800 NO RMS Displacement 0.068133 0.001200 NO Predicted change in Energy=-1.904786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627081 -2.682582 -0.074771 2 6 0 -1.380810 -1.525409 0.085655 3 6 0 -0.815687 -0.403369 -0.573578 4 6 0 0.682579 0.064655 0.851619 5 6 0 0.355664 -0.970330 1.737450 6 6 0 0.876766 -2.206777 1.379158 7 1 0 -0.958874 -3.631009 0.307069 8 1 0 -1.971460 -1.388413 0.983479 9 1 0 -0.525234 -0.895378 2.354071 10 1 0 1.723832 -2.224901 0.718259 11 1 0 0.783120 -3.064848 2.020347 12 1 0 0.052646 -2.730840 -0.905617 13 1 0 -1.302516 0.554206 -0.589652 14 1 0 -0.178105 -0.600725 -1.414104 15 1 0 1.567257 -0.035273 0.252379 16 1 0 0.408987 1.083109 1.057746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390286 0.000000 3 C 2.340767 1.418776 0.000000 4 C 3.181308 2.715250 2.120150 0.000000 5 C 2.679877 2.460057 2.652237 1.400987 0.000000 6 C 2.145193 2.689621 3.151167 2.339960 1.388784 7 H 1.074897 2.158844 3.348687 4.080299 3.294421 8 H 2.145255 1.083385 2.174982 3.028650 2.481688 9 H 3.017242 2.504928 2.982879 2.153565 1.077878 10 H 2.522927 3.244731 3.381712 2.518742 2.117683 11 H 2.554273 3.285650 4.045750 3.342128 2.156328 12 H 1.074552 2.119076 2.506267 3.361472 3.190144 13 H 3.346358 2.187914 1.074342 2.501504 3.238700 14 H 2.515854 2.133264 1.073287 2.513367 3.217734 15 H 3.454040 3.307477 2.548749 1.073187 2.132540 16 H 4.066505 3.309487 2.524017 1.074518 2.163667 6 7 8 9 10 6 C 0.000000 7 H 2.558785 0.000000 8 H 2.989761 2.551881 0.000000 9 H 2.153098 3.444117 2.052603 0.000000 10 H 1.074540 3.056653 3.798056 3.082501 0.000000 11 H 1.075257 2.508067 3.387217 2.555340 1.812700 12 H 2.484756 1.817715 3.076979 3.785292 2.384494 13 H 4.030944 4.293975 2.587662 3.372086 4.311942 14 H 3.390349 3.571367 3.095962 3.795585 3.286683 15 H 2.542015 4.394730 3.858499 3.087946 2.244110 16 H 3.338484 4.965629 3.432269 2.543155 3.575892 11 12 13 14 15 11 H 0.000000 12 H 3.034208 0.000000 13 H 4.925395 3.567607 0.000000 14 H 4.334894 2.202089 1.810493 0.000000 15 H 3.594288 3.301679 3.048294 2.478546 0.000000 16 H 4.274590 4.304415 2.433701 3.047953 1.800274 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 1.271467 0.954137 -0.232511 2 6 0 1.232582 -0.209238 0.527714 3 6 0 0.816873 -1.342021 -0.218553 4 6 0 -1.268752 -0.960984 -0.214440 5 6 0 -1.189586 0.220820 0.533784 6 6 0 -0.838789 1.339132 -0.211227 7 1 0 1.632099 1.882323 0.172234 8 1 0 1.025323 -0.151212 1.589504 9 1 0 -1.000849 0.177095 1.594108 10 1 0 -0.999314 1.308454 -1.273266 11 1 0 -0.836227 2.324575 0.218975 12 1 0 1.341887 0.856949 -1.300340 13 1 0 0.783622 -2.326824 0.209545 14 1 0 0.980321 -1.315149 -1.278981 15 1 0 -1.461050 -0.887633 -1.267706 16 1 0 -1.608578 -1.879652 0.227325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913514 4.0058698 2.6004250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3452594811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968368 -0.000401 -0.009176 0.249356 Ang= -28.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724813. 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) = -231.567593981 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 -0.021709531 0.003337844 0.009583691 2 6 0.018665524 -0.000494459 -0.050521174 3 6 -0.015529740 -0.005003405 0.024362919 4 6 -0.021965546 0.001112716 0.011966033 5 6 0.057017984 0.001622629 -0.009214866 6 6 -0.010427851 0.005586517 0.023293197 7 1 0.002282835 0.001702989 0.003598306 8 1 -0.007976059 -0.003732635 -0.017653922 9 1 0.012831038 0.001720803 0.006104119 10 1 -0.000009583 -0.000398218 0.001217736 11 1 -0.004187601 0.000059050 -0.002107873 12 1 -0.003186175 -0.002306653 -0.001116643 13 1 -0.001612509 -0.001452269 0.001701666 14 1 -0.001294694 0.000767255 -0.001446061 15 1 0.000035878 -0.001585523 -0.000509058 16 1 -0.002933969 -0.000936640 0.000741929 ------------------------------------------------------------------- Cartesian Forces: Max 0.057017984 RMS 0.014188726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026856017 RMS 0.009953309 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 --- -0.19122 0.00165 0.00934 0.01130 0.01697 Eigenvalues --- 0.02128 0.02323 0.02477 0.02529 0.02754 Eigenvalues --- 0.02862 0.03085 0.03652 0.04318 0.05574 Eigenvalues --- 0.05775 0.06079 0.06202 0.06411 0.06854 Eigenvalues --- 0.06951 0.07818 0.09033 0.11316 0.13276 Eigenvalues --- 0.14393 0.16599 0.30116 0.35998 0.36201 Eigenvalues --- 0.37922 0.38156 0.38240 0.38507 0.38558 Eigenvalues --- 0.38766 0.38887 0.38940 0.39561 0.40622 Eigenvalues --- 0.46854 0.691321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60236 -0.52143 -0.24594 -0.21957 0.21703 R13 D17 D35 D4 D20 1 0.19300 0.12323 -0.11159 0.10911 0.10744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06587 0.21703 -0.00227 -0.19122 2 R2 -0.57231 -0.52143 -0.00436 0.00165 3 R3 0.00413 -0.00298 0.00157 0.00934 4 R4 0.00341 -0.00367 -0.01379 0.01130 5 R5 -0.06711 -0.24594 -0.00015 0.01697 6 R6 0.00006 0.00172 0.00379 0.02128 7 R7 0.56762 0.60236 -0.00827 0.02323 8 R8 -0.00421 0.00067 -0.00169 0.02477 9 R9 -0.00352 0.00309 -0.00090 0.02529 10 R10 -0.06536 -0.21957 0.00059 0.02754 11 R11 -0.00352 0.00334 -0.00153 0.02862 12 R12 -0.00421 0.00068 -0.00150 0.03085 13 R13 0.06612 0.19300 0.00423 0.03652 14 R14 0.00001 0.00130 -0.01227 0.04318 15 R15 0.00341 -0.00362 0.00121 0.05574 16 R16 0.00413 -0.00277 -0.00120 0.05775 17 A1 0.10650 0.10120 0.00192 0.06079 18 A2 -0.03585 -0.02137 0.00109 0.06202 19 A3 -0.01679 -0.03226 0.00562 0.06411 20 A4 0.03702 -0.01810 0.00096 0.06854 21 A5 0.01687 0.02723 0.00040 0.06951 22 A6 -0.01743 0.00526 0.00288 0.07818 23 A7 -0.00159 -0.00228 -0.00080 0.09033 24 A8 -0.01403 -0.00741 0.00066 0.11316 25 A9 0.01429 0.00259 0.00223 0.13276 26 A10 -0.10548 -0.09259 0.00119 0.14393 27 A11 0.03618 0.03264 0.00570 0.16599 28 A12 0.02299 0.03355 -0.00979 0.30116 29 A13 -0.03713 -0.00015 0.00044 0.35998 30 A14 -0.01945 -0.02748 0.01632 0.36201 31 A15 0.01951 -0.00813 -0.00069 0.37922 32 A16 -0.10300 -0.09683 0.00020 0.38156 33 A17 -0.01873 -0.01704 -0.00111 0.38240 34 A18 -0.03877 0.00473 -0.00091 0.38507 35 A19 0.02442 0.02804 -0.00104 0.38558 36 A20 0.03480 0.03504 0.00099 0.38766 37 A21 0.02133 -0.00757 -0.00026 0.38887 38 A22 -0.00072 0.00108 0.00047 0.38940 39 A23 0.01461 0.00854 0.00084 0.39561 40 A24 -0.01460 -0.01385 -0.00695 0.40622 41 A25 0.10730 0.09803 0.00398 0.46854 42 A26 0.01753 0.02774 0.08787 0.69132 43 A27 0.03618 -0.02091 0.000001000.00000 44 A28 -0.02094 -0.02908 0.000001000.00000 45 A29 -0.03500 -0.02515 0.000001000.00000 46 A30 -0.01912 0.00520 0.000001000.00000 47 D1 0.06554 0.05651 0.000001000.00000 48 D2 0.06339 0.06895 0.000001000.00000 49 D3 0.17185 0.09667 0.000001000.00000 50 D4 0.16970 0.10911 0.000001000.00000 51 D5 -0.00993 -0.02469 0.000001000.00000 52 D6 -0.01207 -0.01225 0.000001000.00000 53 D7 0.00031 0.00367 0.000001000.00000 54 D8 -0.00474 0.00693 0.000001000.00000 55 D9 0.00214 -0.00068 0.000001000.00000 56 D10 -0.00251 0.00150 0.000001000.00000 57 D11 -0.00756 0.00477 0.000001000.00000 58 D12 -0.00068 -0.00285 0.000001000.00000 59 D13 0.00435 -0.00706 0.000001000.00000 60 D14 -0.00069 -0.00379 0.000001000.00000 61 D15 0.00619 -0.01141 0.000001000.00000 62 D16 0.06992 0.06978 0.000001000.00000 63 D17 0.17625 0.12323 0.000001000.00000 64 D18 -0.00557 -0.00483 0.000001000.00000 65 D19 0.06274 0.05399 0.000001000.00000 66 D20 0.16908 0.10744 0.000001000.00000 67 D21 -0.01275 -0.02061 0.000001000.00000 68 D22 0.00027 0.00478 0.000001000.00000 69 D23 -0.00706 0.00332 0.000001000.00000 70 D24 -0.00107 -0.00796 0.000001000.00000 71 D25 0.00057 0.01462 0.000001000.00000 72 D26 -0.00676 0.01315 0.000001000.00000 73 D27 -0.00077 0.00188 0.000001000.00000 74 D28 0.00768 -0.00004 0.000001000.00000 75 D29 0.00035 -0.00150 0.000001000.00000 76 D30 0.00634 -0.01278 0.000001000.00000 77 D31 -0.07011 -0.06306 0.000001000.00000 78 D32 -0.06449 -0.04941 0.000001000.00000 79 D33 0.00629 0.00682 0.000001000.00000 80 D34 0.01191 0.02047 0.000001000.00000 81 D35 -0.17482 -0.11159 0.000001000.00000 82 D36 -0.16921 -0.09794 0.000001000.00000 83 D37 -0.06700 -0.06153 0.000001000.00000 84 D38 0.00937 0.01953 0.000001000.00000 85 D39 -0.17246 -0.09465 0.000001000.00000 86 D40 -0.06477 -0.06925 0.000001000.00000 87 D41 0.01160 0.01181 0.000001000.00000 88 D42 -0.17023 -0.10237 0.000001000.00000 RFO step: Lambda0=2.689363004D-05 Lambda=-2.35172806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.05943801 RMS(Int)= 0.00266324 Iteration 2 RMS(Cart)= 0.00351061 RMS(Int)= 0.00119786 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00119783 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62726 -0.01234 0.00000 -0.00345 -0.00369 2.62357 R2 4.05383 0.02686 0.00000 -0.14526 -0.14537 3.90846 R3 2.03126 -0.00093 0.00000 -0.00287 -0.00287 2.02839 R4 2.03061 -0.00105 0.00000 0.00082 0.00082 2.03143 R5 2.68110 -0.02171 0.00000 -0.05202 -0.05280 2.62830 R6 2.04730 -0.01075 0.00000 -0.00169 -0.00169 2.04561 R7 4.00650 0.01737 0.00000 -0.14758 -0.14747 3.85904 R8 2.03021 -0.00059 0.00000 -0.00055 -0.00055 2.02966 R9 2.02822 0.00022 0.00000 0.00437 0.00437 2.03259 R10 2.64748 -0.01195 0.00000 -0.00270 -0.00188 2.64560 R11 2.02803 0.00046 0.00000 0.00198 0.00198 2.03001 R12 2.03055 0.00000 0.00000 -0.00004 -0.00004 2.03051 R13 2.62442 -0.01348 0.00000 0.00104 0.00123 2.62565 R14 2.03689 -0.00687 0.00000 0.00588 0.00588 2.04277 R15 2.03059 -0.00075 0.00000 -0.00105 -0.00105 2.02954 R16 2.03194 -0.00094 0.00000 -0.00221 -0.00221 2.02973 A1 1.68831 0.00994 0.00000 0.04251 0.03954 1.72785 A2 2.12476 -0.00119 0.00000 0.00542 0.00470 2.12946 A3 2.05957 -0.00081 0.00000 -0.02459 -0.02512 2.03444 A4 1.74298 0.00329 0.00000 -0.01980 -0.01774 1.72524 A5 1.66148 -0.01113 0.00000 0.04112 0.04176 1.70324 A6 2.01562 0.00076 0.00000 -0.00844 -0.00898 2.00664 A7 1.97000 0.02578 0.00000 0.06470 0.06539 2.03539 A8 2.09029 -0.01278 0.00000 -0.03627 -0.03666 2.05363 A9 2.09696 -0.01463 0.00000 -0.04815 -0.04891 2.04805 A10 1.71502 0.00984 0.00000 0.02250 0.01894 1.73395 A11 2.13099 -0.00385 0.00000 -0.01204 -0.01226 2.11874 A12 2.04326 0.00043 0.00000 -0.00111 -0.00047 2.04278 A13 1.70472 0.00677 0.00000 0.00662 0.00849 1.71321 A14 1.71856 -0.01278 0.00000 0.00368 0.00450 1.72306 A15 2.00575 0.00117 0.00000 -0.00277 -0.00326 2.00249 A16 1.66800 0.01164 0.00000 0.10391 0.10281 1.77082 A17 1.75854 -0.01390 0.00000 -0.07758 -0.07793 1.68061 A18 1.72972 0.00425 0.00000 -0.03376 -0.03326 1.69646 A19 2.06761 -0.00192 0.00000 0.00099 0.00294 2.07055 A20 2.11706 -0.00207 0.00000 -0.01179 -0.01095 2.10612 A21 1.98806 0.00257 0.00000 0.01135 0.00893 1.99699 A22 1.99001 0.02642 0.00000 0.01285 0.00782 1.99782 A23 2.09560 -0.01479 0.00000 -0.03240 -0.03341 2.06220 A24 2.11314 -0.01427 0.00000 -0.02907 -0.03045 2.08269 A25 1.68030 0.00765 0.00000 0.08181 0.07938 1.75968 A26 1.70321 -0.01357 0.00000 -0.04782 -0.04723 1.65598 A27 1.73767 0.00602 0.00000 -0.01413 -0.01334 1.72433 A28 2.05950 0.00050 0.00000 0.00198 0.00228 2.06178 A29 2.12229 -0.00216 0.00000 -0.01146 -0.01073 2.11156 A30 2.00640 0.00128 0.00000 -0.00144 -0.00240 2.00400 D1 1.36689 -0.01913 0.00000 -0.06606 -0.06834 1.29855 D2 -1.25745 -0.01233 0.00000 -0.01620 -0.01736 -1.27482 D3 -3.06600 -0.00876 0.00000 -0.05967 -0.06128 -3.12728 D4 0.59285 -0.00196 0.00000 -0.00981 -0.01031 0.58254 D5 -0.37075 -0.01170 0.00000 -0.13206 -0.13220 -0.50294 D6 -2.99508 -0.00490 0.00000 -0.08219 -0.08123 -3.07631 D7 -0.01574 0.00102 0.00000 0.02586 0.02331 0.00757 D8 -2.09991 0.00160 0.00000 0.01587 0.01528 -2.08464 D9 2.14109 0.00235 0.00000 0.03298 0.03158 2.17267 D10 -2.17874 -0.00146 0.00000 0.01304 0.01171 -2.16703 D11 2.02027 -0.00088 0.00000 0.00304 0.00368 2.02395 D12 -0.02191 -0.00014 0.00000 0.02015 0.01998 -0.00193 D13 2.06198 -0.00018 0.00000 0.01560 0.01463 2.07661 D14 -0.02220 0.00040 0.00000 0.00560 0.00660 -0.01560 D15 -2.06438 0.00114 0.00000 0.02271 0.02290 -2.04148 D16 -1.37468 0.01982 0.00000 0.07884 0.07975 -1.29493 D17 3.08466 0.00601 0.00000 0.05909 0.06047 -3.13806 D18 0.43982 0.01069 0.00000 0.09545 0.09557 0.53539 D19 1.24747 0.01366 0.00000 0.03285 0.03282 1.28029 D20 -0.57638 -0.00015 0.00000 0.01310 0.01354 -0.56284 D21 3.06196 0.00453 0.00000 0.04946 0.04864 3.11060 D22 -0.00546 0.00126 0.00000 -0.01431 -0.01275 -0.01822 D23 2.09585 -0.00063 0.00000 -0.00185 -0.00311 2.09274 D24 -2.15176 -0.00049 0.00000 -0.02108 -0.01991 -2.17167 D25 2.16134 0.00162 0.00000 -0.01923 -0.01806 2.14328 D26 -2.02053 -0.00027 0.00000 -0.00678 -0.00842 -2.02895 D27 0.01505 -0.00013 0.00000 -0.02600 -0.02521 -0.01017 D28 -2.08438 0.00153 0.00000 -0.01972 -0.01836 -2.10275 D29 0.01693 -0.00036 0.00000 -0.00727 -0.00872 0.00821 D30 2.05251 -0.00022 0.00000 -0.02649 -0.02552 2.02699 D31 1.41139 -0.02013 0.00000 -0.13477 -0.13517 1.27622 D32 -1.30499 -0.01084 0.00000 -0.01267 -0.01303 -1.31803 D33 -0.42885 -0.01032 0.00000 -0.10590 -0.10613 -0.53498 D34 3.13796 -0.00102 0.00000 0.01620 0.01600 -3.12922 D35 -3.05310 -0.00799 0.00000 -0.11048 -0.11080 3.11929 D36 0.51370 0.00131 0.00000 0.01163 0.01134 0.52504 D37 -1.40975 0.02298 0.00000 0.14779 0.14778 -1.26198 D38 0.37148 0.01176 0.00000 0.13941 0.13914 0.51062 D39 3.03565 0.01122 0.00000 0.11345 0.11384 -3.13370 D40 1.30191 0.01359 0.00000 0.02358 0.02346 1.32536 D41 3.08314 0.00236 0.00000 0.01520 0.01482 3.09796 D42 -0.53587 0.00182 0.00000 -0.01076 -0.01048 -0.54636 Item Value Threshold Converged? Maximum Force 0.026856 0.000450 NO RMS Force 0.009953 0.000300 NO Maximum Displacement 0.167565 0.001800 NO RMS Displacement 0.059716 0.001200 NO Predicted change in Energy=-1.467116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585176 -2.680414 -0.045801 2 6 0 -1.339314 -1.516845 0.023798 3 6 0 -0.787512 -0.380810 -0.558748 4 6 0 0.636794 0.050556 0.839646 5 6 0 0.420311 -0.964310 1.779409 6 6 0 0.846562 -2.223436 1.375124 7 1 0 -0.933483 -3.609501 0.363616 8 1 0 -1.964708 -1.374661 0.895836 9 1 0 -0.436563 -0.879943 2.433005 10 1 0 1.674245 -2.283120 0.693347 11 1 0 0.724673 -3.079449 2.012341 12 1 0 0.075962 -2.775141 -0.888133 13 1 0 -1.303461 0.561120 -0.546419 14 1 0 -0.143325 -0.530013 -1.407084 15 1 0 1.479503 -0.031297 0.178491 16 1 0 0.326573 1.059382 1.041082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388331 0.000000 3 C 2.364791 1.390835 0.000000 4 C 3.120164 2.650916 2.042114 0.000000 5 C 2.699520 2.546320 2.695606 1.399991 0.000000 6 C 2.068268 2.665222 3.131346 2.345587 1.389436 7 H 1.073379 2.158561 3.361028 4.011034 3.291544 8 H 2.120090 1.082489 2.118808 2.966853 2.576317 9 H 3.067289 2.650449 3.053340 2.134646 1.080990 10 H 2.410221 3.180725 3.353621 2.558075 2.119231 11 H 2.472020 3.264365 4.022419 3.343631 2.149583 12 H 1.074988 2.101888 2.566497 3.359214 3.242447 13 H 3.357692 2.155080 1.074051 2.438533 3.272279 14 H 2.583128 2.109894 1.075599 2.448150 3.264971 15 H 3.366159 3.190065 2.409365 1.074237 2.134324 16 H 3.999835 3.232181 2.423798 1.074497 2.156211 6 7 8 9 10 6 C 0.000000 7 H 2.472425 0.000000 8 H 2.975462 2.518172 0.000000 9 H 2.137871 3.461183 2.223255 0.000000 10 H 1.073984 2.944190 3.756099 3.074219 0.000000 11 H 1.074086 2.397651 3.374264 2.522550 1.809854 12 H 2.453678 1.811632 3.050938 3.858032 2.301667 13 H 4.008575 4.284755 2.502918 3.421278 4.300401 14 H 3.404150 3.639090 3.055210 3.867133 3.284624 15 H 2.576435 4.319758 3.765873 3.078042 2.318125 16 H 3.340489 4.883152 3.345988 2.506154 3.620699 11 12 13 14 15 11 H 0.000000 12 H 2.987671 0.000000 13 H 4.890227 3.626322 0.000000 14 H 4.352644 2.314735 1.810312 0.000000 15 H 3.636482 3.261333 2.936212 2.323001 0.000000 16 H 4.269866 4.299796 2.329257 2.956433 1.806348 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 0.857235 1.318963 -0.197036 2 6 0 1.240460 0.182394 0.502115 3 6 0 1.191116 -1.022132 -0.191501 4 6 0 -0.831108 -1.304833 -0.221848 5 6 0 -1.279450 -0.183025 0.485619 6 6 0 -1.188256 1.013394 -0.214952 7 1 0 0.874513 2.294706 0.249919 8 1 0 1.035741 0.153062 1.564665 9 1 0 -1.162787 -0.177570 1.560281 10 1 0 -1.266362 0.980503 -1.285587 11 1 0 -1.496739 1.940379 0.231363 12 1 0 1.012295 1.304192 -1.260679 13 1 0 1.467581 -1.948725 0.276023 14 1 0 1.366344 -0.983289 -1.252019 15 1 0 -0.932736 -1.313481 -1.291232 16 1 0 -0.837833 -2.278340 0.232886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947980 4.1182832 2.6114584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5674005845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986368 -0.001772 0.012310 -0.164082 Ang= -18.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724873. 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) = -231.582407149 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015001333 0.003640734 -0.000815236 2 6 0.004889914 -0.008103969 -0.018417762 3 6 -0.007823560 -0.000044119 0.004757209 4 6 -0.010725268 0.004729127 0.012582983 5 6 0.028277267 0.001841516 -0.016755070 6 6 -0.004666313 0.001830992 0.017445095 7 1 -0.001414988 0.001398543 0.001741992 8 1 -0.008044511 -0.004068192 -0.013353147 9 1 0.012791923 0.001326377 0.005954809 10 1 0.001986459 0.000151368 0.002171280 11 1 -0.000886115 0.000284707 0.000360824 12 1 -0.000006901 -0.003038614 -0.000260196 13 1 -0.002148920 -0.001590274 0.000317152 14 1 -0.000711802 0.001790204 -0.000793350 15 1 0.001960726 -0.000013444 0.002434217 16 1 0.001523420 -0.000134959 0.002629199 ------------------------------------------------------------------- Cartesian Forces: Max 0.028277267 RMS 0.007876019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022123319 RMS 0.006366065 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 --- -0.19097 0.00253 0.00933 0.01286 0.01868 Eigenvalues --- 0.02109 0.02277 0.02504 0.02702 0.02729 Eigenvalues --- 0.02878 0.03055 0.03784 0.05043 0.05555 Eigenvalues --- 0.05729 0.06063 0.06182 0.06671 0.06788 Eigenvalues --- 0.06909 0.07948 0.08970 0.10882 0.13149 Eigenvalues --- 0.14205 0.16354 0.29995 0.35843 0.35993 Eigenvalues --- 0.37919 0.38155 0.38235 0.38498 0.38542 Eigenvalues --- 0.38763 0.38887 0.38939 0.39497 0.40628 Eigenvalues --- 0.46603 0.653641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61223 -0.52200 -0.24384 -0.22072 0.21688 R13 D17 D35 D4 D20 1 0.19213 0.11874 -0.10744 0.10709 0.10490 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.21688 -0.00141 -0.19097 2 R2 -0.57533 -0.52200 -0.00429 0.00253 3 R3 0.00413 -0.00295 0.00100 0.00933 4 R4 0.00343 -0.00369 0.00961 0.01286 5 R5 -0.06528 -0.24384 -0.00195 0.01868 6 R6 0.00004 0.00159 -0.00329 0.02109 7 R7 0.57079 0.61223 0.00447 0.02277 8 R8 -0.00420 0.00065 -0.00060 0.02504 9 R9 -0.00349 0.00299 -0.00269 0.02702 10 R10 -0.06652 -0.22072 0.00223 0.02729 11 R11 -0.00350 0.00331 -0.00219 0.02878 12 R12 -0.00420 0.00067 -0.00083 0.03055 13 R13 0.06597 0.19213 -0.00036 0.03784 14 R14 0.00003 0.00105 -0.00703 0.05043 15 R15 0.00342 -0.00359 0.00083 0.05555 16 R16 0.00413 -0.00276 -0.00075 0.05729 17 A1 0.10708 0.09853 0.00115 0.06063 18 A2 -0.03841 -0.02243 0.00049 0.06182 19 A3 -0.02345 -0.03676 0.00282 0.06671 20 A4 0.03851 -0.01389 0.00174 0.06788 21 A5 0.01673 0.02522 0.00077 0.06909 22 A6 -0.02033 0.00379 -0.00101 0.07948 23 A7 -0.00001 -0.00267 0.00122 0.08970 24 A8 -0.01316 -0.00579 0.00049 0.10882 25 A9 0.01229 0.00165 -0.00316 0.13149 26 A10 -0.10421 -0.08823 0.00251 0.14205 27 A11 0.03792 0.03379 -0.00357 0.16354 28 A12 0.02539 0.03498 -0.00092 0.29995 29 A13 -0.04057 -0.00583 0.01375 0.35843 30 A14 -0.01777 -0.02673 -0.00064 0.35993 31 A15 0.02114 -0.00641 -0.00034 0.37919 32 A16 -0.10560 -0.09832 -0.00001 0.38155 33 A17 -0.01496 -0.01286 -0.00081 0.38235 34 A18 -0.04124 0.00061 0.00000 0.38498 35 A19 0.02336 0.02684 -0.00130 0.38542 36 A20 0.03884 0.03636 -0.00074 0.38763 37 A21 0.01876 -0.00786 0.00019 0.38887 38 A22 -0.00137 0.00090 0.00021 0.38939 39 A23 0.01218 0.00679 0.00258 0.39497 40 A24 -0.01196 -0.01196 0.00306 0.40628 41 A25 0.10786 0.09361 0.00979 0.46603 42 A26 0.01428 0.02589 0.05476 0.65364 43 A27 0.03970 -0.01494 0.000001000.00000 44 A28 -0.02106 -0.02928 0.000001000.00000 45 A29 -0.04002 -0.02632 0.000001000.00000 46 A30 -0.01852 0.00433 0.000001000.00000 47 D1 0.06212 0.05178 0.000001000.00000 48 D2 0.05960 0.06320 0.000001000.00000 49 D3 0.17085 0.09567 0.000001000.00000 50 D4 0.16832 0.10709 0.000001000.00000 51 D5 -0.00957 -0.02126 0.000001000.00000 52 D6 -0.01209 -0.00985 0.000001000.00000 53 D7 -0.00068 0.00207 0.000001000.00000 54 D8 -0.00511 0.00603 0.000001000.00000 55 D9 0.00405 -0.00141 0.000001000.00000 56 D10 -0.00363 0.00051 0.000001000.00000 57 D11 -0.00806 0.00447 0.000001000.00000 58 D12 0.00111 -0.00297 0.000001000.00000 59 D13 0.00463 -0.00635 0.000001000.00000 60 D14 0.00019 -0.00240 0.000001000.00000 61 D15 0.00936 -0.00983 0.000001000.00000 62 D16 0.06614 0.06319 0.000001000.00000 63 D17 0.17351 0.11874 0.000001000.00000 64 D18 -0.00637 -0.00767 0.000001000.00000 65 D19 0.06022 0.04936 0.000001000.00000 66 D20 0.16760 0.10490 0.000001000.00000 67 D21 -0.01228 -0.02151 0.000001000.00000 68 D22 -0.00001 0.00475 0.000001000.00000 69 D23 -0.00641 0.00446 0.000001000.00000 70 D24 0.00237 -0.00596 0.000001000.00000 71 D25 -0.00154 0.01361 0.000001000.00000 72 D26 -0.00794 0.01333 0.000001000.00000 73 D27 0.00083 0.00291 0.000001000.00000 74 D28 0.00630 -0.00082 0.000001000.00000 75 D29 -0.00010 -0.00111 0.000001000.00000 76 D30 0.00868 -0.01153 0.000001000.00000 77 D31 -0.06626 -0.05575 0.000001000.00000 78 D32 -0.06022 -0.04428 0.000001000.00000 79 D33 0.00814 0.01051 0.000001000.00000 80 D34 0.01419 0.02198 0.000001000.00000 81 D35 -0.17305 -0.10744 0.000001000.00000 82 D36 -0.16700 -0.09597 0.000001000.00000 83 D37 -0.06221 -0.05825 0.000001000.00000 84 D38 0.01123 0.01798 0.000001000.00000 85 D39 -0.16974 -0.09413 0.000001000.00000 86 D40 -0.06016 -0.06349 0.000001000.00000 87 D41 0.01328 0.01273 0.000001000.00000 88 D42 -0.16769 -0.09937 0.000001000.00000 RFO step: Lambda0=1.036439406D-05 Lambda=-1.27425819D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05546730 RMS(Int)= 0.00281481 Iteration 2 RMS(Cart)= 0.00359598 RMS(Int)= 0.00135242 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00135240 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 -0.00637 0.00000 0.00921 0.00998 2.63354 R2 3.90846 0.02212 0.00000 -0.11080 -0.11070 3.79776 R3 2.02839 -0.00009 0.00000 0.00181 0.00181 2.03020 R4 2.03143 0.00047 0.00000 0.00065 0.00065 2.03208 R5 2.62830 -0.00131 0.00000 0.02185 0.02283 2.65113 R6 2.04561 -0.00664 0.00000 0.00830 0.00830 2.05391 R7 3.85904 0.01946 0.00000 -0.08365 -0.08374 3.77530 R8 2.02966 -0.00036 0.00000 0.00119 0.00119 2.03085 R9 2.03259 -0.00005 0.00000 -0.00061 -0.00061 2.03198 R10 2.64560 -0.00720 0.00000 -0.01114 -0.01217 2.63343 R11 2.03001 0.00004 0.00000 0.00568 0.00568 2.03569 R12 2.03051 -0.00007 0.00000 0.00164 0.00164 2.03215 R13 2.62565 -0.00561 0.00000 0.00622 0.00549 2.63114 R14 2.04277 -0.00644 0.00000 -0.00349 -0.00349 2.03929 R15 2.02954 0.00014 0.00000 0.00468 0.00468 2.03422 R16 2.02973 0.00009 0.00000 0.00062 0.00062 2.03035 A1 1.72785 0.00573 0.00000 0.09329 0.09342 1.82126 A2 2.12946 -0.00384 0.00000 -0.03778 -0.03936 2.09010 A3 2.03444 0.00235 0.00000 0.00474 0.00258 2.03702 A4 1.72524 0.00533 0.00000 0.01340 0.01408 1.73932 A5 1.70324 -0.00945 0.00000 -0.01985 -0.01991 1.68333 A6 2.00664 0.00038 0.00000 -0.01188 -0.01275 1.99389 A7 2.03539 0.01077 0.00000 -0.03272 -0.03581 1.99958 A8 2.05363 -0.00548 0.00000 0.00270 0.00303 2.05667 A9 2.04805 -0.00583 0.00000 -0.00178 -0.00115 2.04690 A10 1.73395 0.00664 0.00000 0.09761 0.09793 1.83188 A11 2.11874 -0.00360 0.00000 -0.04038 -0.04249 2.07625 A12 2.04278 0.00123 0.00000 0.00544 0.00455 2.04734 A13 1.71321 0.00556 0.00000 0.01972 0.02068 1.73389 A14 1.72306 -0.00908 0.00000 -0.04222 -0.04236 1.68069 A15 2.00249 0.00048 0.00000 -0.00581 -0.00643 1.99606 A16 1.77082 0.00396 0.00000 0.02141 0.01942 1.79024 A17 1.68061 -0.00643 0.00000 0.05520 0.05625 1.73685 A18 1.69646 0.00704 0.00000 0.04227 0.04391 1.74037 A19 2.07055 -0.00162 0.00000 -0.04437 -0.04534 2.02521 A20 2.10612 -0.00146 0.00000 -0.02089 -0.02338 2.08274 A21 1.99699 0.00071 0.00000 0.00821 0.00415 2.00114 A22 1.99782 0.01518 0.00000 0.02596 0.02691 2.02473 A23 2.06220 -0.00700 0.00000 -0.01866 -0.02019 2.04201 A24 2.08269 -0.00864 0.00000 -0.03821 -0.03937 2.04332 A25 1.75968 0.00402 0.00000 0.03589 0.03430 1.79398 A26 1.65598 -0.00633 0.00000 0.08043 0.08131 1.73729 A27 1.72433 0.00479 0.00000 0.00139 0.00311 1.72744 A28 2.06178 -0.00103 0.00000 -0.03935 -0.04168 2.02010 A29 2.11156 -0.00078 0.00000 -0.00953 -0.01173 2.09983 A30 2.00400 0.00042 0.00000 -0.00718 -0.00987 1.99413 D1 1.29855 -0.01389 0.00000 -0.14428 -0.14274 1.15581 D2 -1.27482 -0.01109 0.00000 -0.08775 -0.08657 -1.36139 D3 -3.12728 -0.00467 0.00000 -0.07584 -0.07635 3.07956 D4 0.58254 -0.00187 0.00000 -0.01931 -0.02018 0.56236 D5 -0.50294 -0.00681 0.00000 -0.17412 -0.17352 -0.67647 D6 -3.07631 -0.00401 0.00000 -0.11759 -0.11735 3.08952 D7 0.00757 -0.00240 0.00000 -0.01750 -0.01416 -0.00659 D8 -2.08464 -0.00046 0.00000 -0.00576 -0.00458 -2.08922 D9 2.17267 -0.00036 0.00000 -0.01585 -0.01433 2.15834 D10 -2.16703 -0.00165 0.00000 -0.00948 -0.00856 -2.17558 D11 2.02395 0.00029 0.00000 0.00226 0.00103 2.02497 D12 -0.00193 0.00039 0.00000 -0.00783 -0.00872 -0.01065 D13 2.07661 -0.00098 0.00000 0.00460 0.00642 2.08303 D14 -0.01560 0.00096 0.00000 0.01634 0.01600 0.00040 D15 -2.04148 0.00106 0.00000 0.00625 0.00626 -2.03522 D16 -1.29493 0.01276 0.00000 0.13882 0.13741 -1.15752 D17 -3.13806 0.00270 0.00000 0.06221 0.06288 -3.07518 D18 0.53539 0.00638 0.00000 0.14717 0.14680 0.68219 D19 1.28029 0.01006 0.00000 0.08401 0.08305 1.36334 D20 -0.56284 0.00000 0.00000 0.00739 0.00852 -0.55433 D21 3.11060 0.00367 0.00000 0.09236 0.09244 -3.08014 D22 -0.01822 0.00199 0.00000 0.01779 0.01499 -0.00322 D23 2.09274 -0.00067 0.00000 -0.00677 -0.00920 2.08353 D24 -2.17167 0.00011 0.00000 0.02004 0.01840 -2.15327 D25 2.14328 0.00171 0.00000 0.00873 0.00893 2.15221 D26 -2.02895 -0.00094 0.00000 -0.01583 -0.01527 -2.04422 D27 -0.01017 -0.00017 0.00000 0.01098 0.01233 0.00216 D28 -2.10275 0.00141 0.00000 -0.00254 -0.00316 -2.10591 D29 0.00821 -0.00125 0.00000 -0.02710 -0.02736 -0.01915 D30 2.02699 -0.00047 0.00000 -0.00029 0.00024 2.02723 D31 1.27622 -0.01309 0.00000 -0.07651 -0.07778 1.19844 D32 -1.31803 -0.00973 0.00000 -0.01012 -0.01044 -1.32846 D33 -0.53498 -0.00731 0.00000 -0.14008 -0.13939 -0.67437 D34 -3.12922 -0.00395 0.00000 -0.07369 -0.07205 3.08191 D35 3.11929 -0.00238 0.00000 -0.01832 -0.02046 3.09883 D36 0.52504 0.00098 0.00000 0.04807 0.04689 0.57193 D37 -1.26198 0.01225 0.00000 0.06411 0.06583 -1.19614 D38 0.51062 0.00686 0.00000 0.16755 0.16674 0.67736 D39 -3.13370 0.00390 0.00000 0.04139 0.04315 -3.09054 D40 1.32536 0.00952 0.00000 0.00379 0.00492 1.33029 D41 3.09796 0.00413 0.00000 0.10723 0.10583 -3.07939 D42 -0.54636 0.00117 0.00000 -0.01893 -0.01776 -0.56412 Item Value Threshold Converged? Maximum Force 0.022123 0.000450 NO RMS Force 0.006366 0.000300 NO Maximum Displacement 0.278372 0.001800 NO RMS Displacement 0.055427 0.001200 NO Predicted change in Energy=-8.225519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579839 -2.669348 -0.012670 2 6 0 -1.397761 -1.541158 -0.031234 3 6 0 -0.781435 -0.381957 -0.525770 4 6 0 0.634261 0.060433 0.812627 5 6 0 0.485389 -0.952716 1.757798 6 6 0 0.839805 -2.233152 1.341279 7 1 0 -0.948914 -3.588686 0.403021 8 1 0 -2.112016 -1.418697 0.778798 9 1 0 -0.349420 -0.870544 2.436689 10 1 0 1.711286 -2.295807 0.712499 11 1 0 0.708377 -3.072945 1.998427 12 1 0 0.085238 -2.798016 -0.847807 13 1 0 -1.327893 0.543344 -0.514074 14 1 0 -0.118934 -0.495327 -1.365092 15 1 0 1.504023 -0.006627 0.180592 16 1 0 0.338915 1.063319 1.064427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393612 0.000000 3 C 2.352886 1.402915 0.000000 4 C 3.099493 2.721453 1.997801 0.000000 5 C 2.686279 2.663298 2.673068 1.393550 0.000000 6 C 2.009686 2.714655 3.088886 2.362679 1.392342 7 H 1.074336 2.140657 3.342725 3.998786 3.292565 8 H 2.130285 1.086881 2.132411 3.119456 2.814621 9 H 3.047646 2.763944 3.033400 2.114692 1.079144 10 H 2.432007 3.284632 3.377838 2.592659 2.097468 11 H 2.422170 3.301775 3.979011 3.351070 2.145460 12 H 1.075331 2.108499 2.586923 3.350999 3.217830 13 H 3.336522 2.140832 1.074679 2.417310 3.269188 14 H 2.601508 2.123284 1.075277 2.370365 3.213542 15 H 3.386726 3.289377 2.421391 1.077243 2.102446 16 H 3.992124 3.316597 2.423372 1.075366 2.136964 6 7 8 9 10 6 C 0.000000 7 H 2.432554 0.000000 8 H 3.113353 2.490555 0.000000 9 H 2.114445 3.447244 2.481092 0.000000 10 H 1.076462 2.973882 3.923182 3.041500 0.000000 11 H 1.074416 2.357525 3.489792 2.482253 1.806483 12 H 2.383389 1.805326 3.062073 3.833013 2.308852 13 H 3.981228 4.249513 2.477090 3.415186 4.336113 14 H 3.356137 3.658410 3.069406 3.827199 3.302698 15 H 2.597266 4.347128 3.927790 3.044927 2.359286 16 H 3.345782 4.872075 3.499865 2.469157 3.645680 11 12 13 14 15 11 H 0.000000 12 H 2.926591 0.000000 13 H 4.851454 3.643213 0.000000 14 H 4.317617 2.368891 1.806835 0.000000 15 H 3.652380 3.295816 2.967285 2.293895 0.000000 16 H 4.256470 4.316352 2.353782 2.922596 1.812023 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 1.116414 1.067904 -0.209708 2 6 0 1.344923 -0.133848 0.457922 3 6 0 0.862712 -1.271262 -0.206857 4 6 0 -1.125145 -1.072656 -0.193010 5 6 0 -1.304871 0.132879 0.482539 6 6 0 -0.882197 1.277494 -0.188146 7 1 0 1.399918 1.996081 0.251063 8 1 0 1.288896 -0.130073 1.543352 9 1 0 -1.179815 0.117239 1.554298 10 1 0 -1.071164 1.295149 -1.247745 11 1 0 -0.944788 2.238888 0.287432 12 1 0 1.224923 1.054780 -1.279470 13 1 0 0.945743 -2.229032 0.273474 14 1 0 0.970867 -1.300446 -1.276283 15 1 0 -1.309434 -1.052065 -1.254173 16 1 0 -1.396164 -1.993580 0.291613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6211320 4.0887028 2.5869028 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2620098968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992123 0.000123 -0.015152 0.124348 Ang= 14.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724873. 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) = -231.589547090 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016560685 -0.005267430 -0.003279727 2 6 0.020658026 0.005101607 -0.002361494 3 6 -0.017303757 0.000212667 0.000219672 4 6 0.002032749 0.004892829 0.014062433 5 6 0.002719928 -0.006318739 -0.013496261 6 6 0.005540237 0.004246520 0.016815187 7 1 -0.000333053 -0.000519258 0.000083143 8 1 -0.002325130 -0.003504339 -0.012992558 9 1 0.008971084 0.002394518 0.006564633 10 1 -0.001987016 -0.003670139 -0.002593117 11 1 0.000031180 0.000726604 0.001274777 12 1 0.001051156 -0.001335668 0.000545298 13 1 -0.000427283 0.000373634 -0.001533959 14 1 -0.000436003 0.000517057 -0.000657973 15 1 -0.002478062 0.002178957 -0.002448254 16 1 0.000846628 -0.000028821 -0.000201799 ------------------------------------------------------------------- Cartesian Forces: Max 0.020658026 RMS 0.006807292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015732024 RMS 0.004437496 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 --- -0.19056 0.00602 0.00937 0.01599 0.01844 Eigenvalues --- 0.02182 0.02341 0.02504 0.02688 0.02842 Eigenvalues --- 0.02893 0.03064 0.03912 0.05256 0.05547 Eigenvalues --- 0.05670 0.06005 0.06200 0.06617 0.06699 Eigenvalues --- 0.06862 0.08035 0.08887 0.10572 0.13073 Eigenvalues --- 0.14096 0.15949 0.29727 0.35561 0.36009 Eigenvalues --- 0.37918 0.38153 0.38233 0.38489 0.38548 Eigenvalues --- 0.38771 0.38886 0.38938 0.39518 0.40663 Eigenvalues --- 0.46363 0.637061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61780 -0.52586 -0.24438 -0.21916 0.21650 R13 D17 D35 D4 D20 1 0.19123 0.11404 -0.10364 0.10322 0.10128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06572 0.21650 -0.00027 -0.19056 2 R2 -0.57744 -0.52586 0.00288 0.00602 3 R3 0.00415 -0.00295 -0.00085 0.00937 4 R4 0.00344 -0.00365 0.00775 0.01599 5 R5 -0.06629 -0.24438 -0.00267 0.01844 6 R6 0.00005 0.00137 0.00024 0.02182 7 R7 0.57395 0.61780 -0.00320 0.02341 8 R8 -0.00419 0.00066 0.00160 0.02504 9 R9 -0.00348 0.00299 0.00007 0.02688 10 R10 -0.06429 -0.21916 -0.00097 0.02842 11 R11 -0.00347 0.00323 0.00065 0.02893 12 R12 -0.00419 0.00063 -0.00100 0.03064 13 R13 0.06459 0.19123 -0.00089 0.03912 14 R14 0.00001 0.00109 -0.00665 0.05256 15 R15 0.00345 -0.00360 0.00336 0.05547 16 R16 0.00414 -0.00276 -0.00039 0.05670 17 A1 0.10812 0.09573 0.00011 0.06005 18 A2 -0.04815 -0.02679 0.00250 0.06200 19 A3 -0.02786 -0.04008 -0.00055 0.06617 20 A4 0.04316 -0.00852 0.00065 0.06699 21 A5 0.01442 0.02343 0.00171 0.06862 22 A6 -0.02348 0.00069 0.00351 0.08035 23 A7 -0.00052 -0.00299 0.00108 0.08887 24 A8 -0.01037 -0.00391 -0.00006 0.10572 25 A9 0.01001 -0.00056 0.00315 0.13073 26 A10 -0.10645 -0.08699 -0.00270 0.14096 27 A11 0.04774 0.03992 0.00820 0.15949 28 A12 0.02860 0.03746 -0.00305 0.29727 29 A13 -0.04434 -0.01202 0.00841 0.35561 30 A14 -0.01508 -0.02527 0.00301 0.36009 31 A15 0.02342 -0.00360 -0.00034 0.37918 32 A16 -0.10406 -0.09341 -0.00065 0.38153 33 A17 -0.01776 -0.01651 0.00004 0.38233 34 A18 -0.04452 -0.00513 -0.00061 0.38489 35 A19 0.03127 0.03330 0.00053 0.38548 36 A20 0.04521 0.04038 0.00131 0.38771 37 A21 0.02618 -0.00299 -0.00002 0.38886 38 A22 -0.00026 0.00212 -0.00073 0.38938 39 A23 0.01122 0.00540 -0.00121 0.39518 40 A24 -0.01172 -0.01162 -0.00019 0.40663 41 A25 0.10667 0.08957 0.01487 0.46363 42 A26 0.01691 0.02711 0.03409 0.63706 43 A27 0.04227 -0.01070 0.000001000.00000 44 A28 -0.03157 -0.03655 0.000001000.00000 45 A29 -0.04463 -0.02840 0.000001000.00000 46 A30 -0.02527 0.00070 0.000001000.00000 47 D1 0.05964 0.04790 0.000001000.00000 48 D2 0.05721 0.05947 0.000001000.00000 49 D3 0.16634 0.09164 0.000001000.00000 50 D4 0.16391 0.10322 0.000001000.00000 51 D5 -0.01009 -0.02036 0.000001000.00000 52 D6 -0.01253 -0.00879 0.000001000.00000 53 D7 0.00051 0.00333 0.000001000.00000 54 D8 -0.00573 0.00428 0.000001000.00000 55 D9 0.00502 -0.00066 0.000001000.00000 56 D10 -0.00600 0.00002 0.000001000.00000 57 D11 -0.01224 0.00098 0.000001000.00000 58 D12 -0.00149 -0.00397 0.000001000.00000 59 D13 0.00579 -0.00464 0.000001000.00000 60 D14 -0.00045 -0.00368 0.000001000.00000 61 D15 0.01029 -0.00863 0.000001000.00000 62 D16 0.06375 0.05885 0.000001000.00000 63 D17 0.16859 0.11404 0.000001000.00000 64 D18 -0.00720 -0.00878 0.000001000.00000 65 D19 0.05856 0.04609 0.000001000.00000 66 D20 0.16340 0.10128 0.000001000.00000 67 D21 -0.01240 -0.02154 0.000001000.00000 68 D22 0.00044 0.00454 0.000001000.00000 69 D23 -0.00546 0.00466 0.000001000.00000 70 D24 0.00480 -0.00451 0.000001000.00000 71 D25 -0.00589 0.01077 0.000001000.00000 72 D26 -0.01178 0.01089 0.000001000.00000 73 D27 -0.00152 0.00172 0.000001000.00000 74 D28 0.00574 -0.00138 0.000001000.00000 75 D29 -0.00015 -0.00127 0.000001000.00000 76 D30 0.01011 -0.01043 0.000001000.00000 77 D31 -0.06418 -0.05205 0.000001000.00000 78 D32 -0.05876 -0.04145 0.000001000.00000 79 D33 0.00515 0.00884 0.000001000.00000 80 D34 0.01057 0.01943 0.000001000.00000 81 D35 -0.16907 -0.10364 0.000001000.00000 82 D36 -0.16365 -0.09305 0.000001000.00000 83 D37 -0.06117 -0.05508 0.000001000.00000 84 D38 0.00790 0.01422 0.000001000.00000 85 D39 -0.16795 -0.09151 0.000001000.00000 86 D40 -0.05832 -0.05954 0.000001000.00000 87 D41 0.01075 0.00975 0.000001000.00000 88 D42 -0.16510 -0.09598 0.000001000.00000 RFO step: Lambda0=3.686527485D-07 Lambda=-8.12146977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05949609 RMS(Int)= 0.00212875 Iteration 2 RMS(Cart)= 0.00232695 RMS(Int)= 0.00077931 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00077931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00089 0.00000 -0.00736 -0.00693 2.62661 R2 3.79776 0.01359 0.00000 -0.06252 -0.06241 3.73535 R3 2.03020 0.00059 0.00000 0.00222 0.00222 2.03242 R4 2.03208 0.00039 0.00000 0.00412 0.00412 2.03620 R5 2.65113 -0.00490 0.00000 -0.02448 -0.02364 2.62748 R6 2.05391 -0.00855 0.00000 -0.00057 -0.00057 2.05334 R7 3.77530 0.01189 0.00000 -0.06292 -0.06303 3.71227 R8 2.03085 0.00052 0.00000 0.00135 0.00135 2.03220 R9 2.03198 0.00019 0.00000 0.00354 0.00354 2.03552 R10 2.63343 0.00162 0.00000 0.01107 0.01018 2.64361 R11 2.03569 -0.00070 0.00000 -0.00241 -0.00241 2.03328 R12 2.03215 -0.00031 0.00000 -0.00053 -0.00053 2.03161 R13 2.63114 -0.00123 0.00000 0.01781 0.01745 2.64859 R14 2.03929 -0.00263 0.00000 0.01337 0.01337 2.05266 R15 2.03422 0.00012 0.00000 0.00010 0.00010 2.03431 R16 2.03035 0.00021 0.00000 0.00207 0.00207 2.03243 A1 1.82126 -0.00081 0.00000 -0.03556 -0.03567 1.78559 A2 2.09010 -0.00005 0.00000 -0.02126 -0.02108 2.06902 A3 2.03702 0.00094 0.00000 0.01611 0.01655 2.05357 A4 1.73932 0.00404 0.00000 0.02758 0.02684 1.76617 A5 1.68333 -0.00412 0.00000 0.04937 0.04965 1.73298 A6 1.99389 -0.00047 0.00000 -0.01716 -0.01827 1.97562 A7 1.99958 0.01573 0.00000 0.10424 0.10429 2.10387 A8 2.05667 -0.00704 0.00000 -0.04050 -0.04332 2.01335 A9 2.04690 -0.00619 0.00000 -0.01139 -0.01289 2.03401 A10 1.83188 -0.00140 0.00000 -0.02786 -0.02740 1.80448 A11 2.07625 0.00020 0.00000 0.00089 0.00033 2.07658 A12 2.04734 0.00016 0.00000 -0.00261 -0.00203 2.04531 A13 1.73389 0.00512 0.00000 0.00296 0.00301 1.73691 A14 1.68069 -0.00327 0.00000 0.05413 0.05367 1.73436 A15 1.99606 -0.00068 0.00000 -0.01433 -0.01472 1.98134 A16 1.79024 0.00189 0.00000 0.05706 0.05491 1.84515 A17 1.73685 -0.00714 0.00000 -0.06313 -0.06304 1.67381 A18 1.74037 0.00398 0.00000 -0.00798 -0.00767 1.73270 A19 2.02521 0.00232 0.00000 0.02693 0.02787 2.05307 A20 2.08274 -0.00099 0.00000 -0.00229 -0.00185 2.08089 A21 2.00114 -0.00075 0.00000 -0.01864 -0.01977 1.98137 A22 2.02473 0.01221 0.00000 0.01481 0.01234 2.03707 A23 2.04201 -0.00546 0.00000 -0.01137 -0.01049 2.03152 A24 2.04332 -0.00495 0.00000 -0.00818 -0.00711 2.03621 A25 1.79398 0.00048 0.00000 0.06233 0.06088 1.85485 A26 1.73729 -0.00818 0.00000 -0.06628 -0.06640 1.67089 A27 1.72744 0.00570 0.00000 0.02438 0.02544 1.75288 A28 2.02010 0.00376 0.00000 0.02838 0.02962 2.04973 A29 2.09983 -0.00244 0.00000 -0.02787 -0.02902 2.07081 A30 1.99413 -0.00036 0.00000 -0.01597 -0.01594 1.97819 D1 1.15581 -0.00531 0.00000 -0.01121 -0.01128 1.14452 D2 -1.36139 -0.00713 0.00000 -0.08861 -0.08803 -1.44942 D3 3.07956 -0.00086 0.00000 -0.01205 -0.01214 3.06742 D4 0.56236 -0.00268 0.00000 -0.08945 -0.08888 0.47348 D5 -0.67647 -0.00030 0.00000 -0.05537 -0.05549 -0.73195 D6 3.08952 -0.00212 0.00000 -0.13277 -0.13223 2.95729 D7 -0.00659 0.00151 0.00000 0.01505 0.01400 0.00741 D8 -2.08922 0.00021 0.00000 -0.01188 -0.01145 -2.10067 D9 2.15834 0.00120 0.00000 0.01562 0.01618 2.17452 D10 -2.17558 0.00015 0.00000 0.04022 0.03966 -2.13592 D11 2.02497 -0.00114 0.00000 0.01329 0.01421 2.03918 D12 -0.01065 -0.00015 0.00000 0.04079 0.04184 0.03119 D13 2.08303 0.00081 0.00000 0.04017 0.03871 2.12174 D14 0.00040 -0.00049 0.00000 0.01324 0.01326 0.01366 D15 -2.03522 0.00050 0.00000 0.04074 0.04089 -1.99433 D16 -1.15752 0.00611 0.00000 0.01708 0.01695 -1.14056 D17 -3.07518 0.00061 0.00000 0.03206 0.03162 -3.04356 D18 0.68219 0.00139 0.00000 0.06404 0.06370 0.74589 D19 1.36334 0.00754 0.00000 0.08280 0.08387 1.44721 D20 -0.55433 0.00204 0.00000 0.09777 0.09854 -0.45579 D21 -3.08014 0.00281 0.00000 0.12975 0.13062 -2.94953 D22 -0.00322 -0.00094 0.00000 -0.02950 -0.02847 -0.03169 D23 2.08353 -0.00036 0.00000 -0.00458 -0.00519 2.07835 D24 -2.15327 -0.00203 0.00000 -0.04400 -0.04350 -2.19678 D25 2.15221 0.00096 0.00000 -0.03767 -0.03685 2.11536 D26 -2.04422 0.00153 0.00000 -0.01275 -0.01357 -2.05779 D27 0.00216 -0.00014 0.00000 -0.05217 -0.05189 -0.04973 D28 -2.10591 0.00052 0.00000 -0.03905 -0.03795 -2.14386 D29 -0.01915 0.00110 0.00000 -0.01413 -0.01467 -0.03382 D30 2.02723 -0.00057 0.00000 -0.05355 -0.05298 1.97424 D31 1.19844 -0.00677 0.00000 -0.08994 -0.09011 1.10833 D32 -1.32846 -0.00790 0.00000 -0.07966 -0.07939 -1.40786 D33 -0.67437 -0.00035 0.00000 -0.05912 -0.05934 -0.73371 D34 3.08191 -0.00148 0.00000 -0.04884 -0.04862 3.03329 D35 3.09883 -0.00105 0.00000 -0.06244 -0.06282 3.03600 D36 0.57193 -0.00218 0.00000 -0.05216 -0.05211 0.51982 D37 -1.19614 0.00795 0.00000 0.09676 0.09674 -1.09940 D38 0.67736 0.00007 0.00000 0.06573 0.06627 0.74363 D39 -3.09054 0.00164 0.00000 0.03555 0.03654 -3.05400 D40 1.33029 0.00891 0.00000 0.08534 0.08480 1.41509 D41 -3.07939 0.00102 0.00000 0.05430 0.05433 -3.02506 D42 -0.56412 0.00259 0.00000 0.02412 0.02461 -0.53951 Item Value Threshold Converged? Maximum Force 0.015732 0.000450 NO RMS Force 0.004437 0.000300 NO Maximum Displacement 0.202902 0.001800 NO RMS Displacement 0.058888 0.001200 NO Predicted change in Energy=-4.901274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548396 -2.697496 -0.013257 2 6 0 -1.312707 -1.537688 -0.064432 3 6 0 -0.761385 -0.347991 -0.526910 4 6 0 0.610589 0.069714 0.815576 5 6 0 0.521681 -0.943333 1.776233 6 6 0 0.812368 -2.245636 1.347378 7 1 0 -0.985251 -3.582452 0.414212 8 1 0 -2.080474 -1.452270 0.699699 9 1 0 -0.265560 -0.838432 2.517260 10 1 0 1.661124 -2.376318 0.698213 11 1 0 0.674813 -3.058672 2.037871 12 1 0 0.101642 -2.905386 -0.847079 13 1 0 -1.345292 0.553326 -0.470810 14 1 0 -0.138022 -0.402506 -1.403663 15 1 0 1.443635 0.040554 0.135216 16 1 0 0.302316 1.066703 1.074002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389944 0.000000 3 C 2.414411 1.390403 0.000000 4 C 3.112501 2.656544 1.964449 0.000000 5 C 2.724780 2.665761 2.702805 1.398939 0.000000 6 C 1.976660 2.647705 3.096887 2.384193 1.401574 7 H 1.075509 2.125415 3.376028 4.005760 3.330299 8 H 2.099085 1.086582 2.112818 3.093814 2.861670 9 H 3.152718 2.872387 3.123034 2.118512 1.086220 10 H 2.343357 3.182545 3.388743 2.664671 2.124595 11 H 2.415329 3.268533 3.998569 3.359305 2.136952 12 H 1.077509 2.117432 2.718013 3.445965 3.302703 13 H 3.378201 2.130386 1.075391 2.390427 3.282495 14 H 2.714519 2.112359 1.077148 2.389232 3.292330 15 H 3.389270 3.182472 2.334842 1.075967 2.123904 16 H 4.009369 3.269126 2.386575 1.075083 2.140443 6 7 8 9 10 6 C 0.000000 7 H 2.426790 0.000000 8 H 3.068787 2.412196 0.000000 9 H 2.123859 3.531346 2.640878 0.000000 10 H 1.076512 2.922108 3.854013 3.063680 0.000000 11 H 1.075513 2.380425 3.458734 2.458370 1.798082 12 H 2.399175 1.797389 3.043961 3.965591 2.258279 13 H 3.974355 4.244709 2.435775 3.468627 4.357518 14 H 3.445083 3.759591 3.049468 3.947142 3.398638 15 H 2.663550 4.370754 3.868657 3.060734 2.491091 16 H 3.362511 4.869065 3.487552 2.456627 3.720480 11 12 13 14 15 11 H 0.000000 12 H 2.945328 0.000000 13 H 4.839508 3.768008 0.000000 14 H 4.422677 2.575196 1.800369 0.000000 15 H 3.717040 3.382959 2.899709 2.250797 0.000000 16 H 4.252825 4.416822 2.316163 2.913983 1.799142 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 1.559937 -0.173714 -0.183475 2 6 0 0.718510 -1.089689 0.436956 3 6 0 -0.467019 -1.485468 -0.172224 4 6 0 -1.534165 0.163526 -0.205019 5 6 0 -0.750742 1.134608 0.427657 6 6 0 0.460746 1.469113 -0.192677 7 1 0 2.433484 0.162516 0.346227 8 1 0 0.720483 -1.061861 1.523180 9 1 0 -0.756535 1.127331 1.513837 10 1 0 0.454002 1.588036 -1.262579 11 1 0 1.125266 2.150858 0.307688 12 1 0 1.721426 -0.280945 -1.243403 13 1 0 -1.142765 -2.123855 0.368419 14 1 0 -0.432151 -1.692866 -1.228642 15 1 0 -1.624763 0.215414 -1.275909 16 1 0 -2.422045 -0.194890 0.283868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404296 4.1739036 2.5629140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1554629406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.903178 0.007272 0.013127 0.429004 Ang= 50.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593102128 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012741100 -0.000485509 -0.009897461 2 6 -0.006198101 -0.001624903 0.001020261 3 6 -0.012647367 -0.004555507 -0.008067797 4 6 0.007394988 0.003807886 0.013628866 5 6 -0.002246546 -0.005151673 -0.013348495 6 6 0.009111869 0.005589802 0.016983772 7 1 -0.000420745 0.000625677 0.000476964 8 1 0.000702248 -0.000290266 -0.008508023 9 1 0.011013572 0.000839950 0.001335452 10 1 -0.000286624 0.000590520 -0.000230436 11 1 -0.000013369 0.000113397 0.000346484 12 1 0.003158421 0.001420911 0.002654068 13 1 -0.002066174 -0.001621842 -0.001259237 14 1 0.003151977 0.000983878 0.002441223 15 1 0.000538589 -0.000395240 0.000437741 16 1 0.001548361 0.000152921 0.001986619 ------------------------------------------------------------------- Cartesian Forces: Max 0.016983772 RMS 0.005890325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018250369 RMS 0.003774092 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 --- -0.19034 0.00678 0.00933 0.01288 0.01984 Eigenvalues --- 0.02228 0.02374 0.02548 0.02687 0.02844 Eigenvalues --- 0.02867 0.03099 0.03976 0.05453 0.05559 Eigenvalues --- 0.05783 0.05998 0.06285 0.06636 0.06867 Eigenvalues --- 0.06873 0.07976 0.08912 0.10872 0.13000 Eigenvalues --- 0.13927 0.17492 0.29796 0.35382 0.36010 Eigenvalues --- 0.37917 0.38154 0.38229 0.38484 0.38537 Eigenvalues --- 0.38775 0.38886 0.38939 0.39464 0.40645 Eigenvalues --- 0.46135 0.632331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61864 -0.53069 -0.24444 -0.21889 0.21545 R13 D17 D35 D20 D4 1 0.19188 0.11393 -0.10425 0.10394 0.09743 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06374 0.21545 0.00172 -0.19034 2 R2 -0.57881 -0.53069 0.00130 0.00678 3 R3 0.00417 -0.00290 -0.00076 0.00933 4 R4 0.00346 -0.00354 0.00417 0.01288 5 R5 -0.06455 -0.24444 -0.00096 0.01984 6 R6 0.00000 0.00148 0.00041 0.02228 7 R7 0.57891 0.61864 -0.00101 0.02374 8 R8 -0.00417 0.00069 0.00079 0.02548 9 R9 -0.00346 0.00306 -0.00016 0.02687 10 R10 -0.06446 -0.21889 -0.00043 0.02844 11 R11 -0.00346 0.00317 0.00027 0.02867 12 R12 -0.00417 0.00066 -0.00076 0.03099 13 R13 0.06530 0.19188 -0.00233 0.03976 14 R14 0.00000 0.00134 -0.00016 0.05453 15 R15 0.00346 -0.00359 -0.00055 0.05559 16 R16 0.00417 -0.00270 -0.00065 0.05783 17 A1 0.10571 0.09278 -0.00001 0.05998 18 A2 -0.04739 -0.02834 -0.00029 0.06285 19 A3 -0.03172 -0.04180 0.00114 0.06636 20 A4 0.04796 -0.00331 0.00312 0.06867 21 A5 0.01197 0.02198 0.00046 0.06873 22 A6 -0.02644 -0.00120 0.00157 0.07976 23 A7 0.00021 0.00048 0.00133 0.08912 24 A8 -0.00971 -0.00409 -0.00058 0.10872 25 A9 0.00949 -0.00092 0.00134 0.13000 26 A10 -0.10722 -0.08733 -0.00020 0.13927 27 A11 0.04610 0.03897 -0.01324 0.17492 28 A12 0.03284 0.04034 0.00047 0.29796 29 A13 -0.04679 -0.01451 0.00434 0.35382 30 A14 -0.01204 -0.02072 -0.00046 0.36010 31 A15 0.02567 -0.00270 0.00012 0.37917 32 A16 -0.10737 -0.09238 0.00023 0.38154 33 A17 -0.01091 -0.01358 0.00021 0.38229 34 A18 -0.04655 -0.00848 -0.00002 0.38484 35 A19 0.02887 0.03216 -0.00099 0.38537 36 A20 0.04887 0.04213 -0.00100 0.38775 37 A21 0.02314 -0.00494 -0.00017 0.38886 38 A22 -0.00006 0.00148 -0.00013 0.38939 39 A23 0.00808 0.00354 -0.00137 0.39464 40 A24 -0.00795 -0.00946 0.00310 0.40645 41 A25 0.10808 0.09315 0.00484 0.46135 42 A26 0.01164 0.02013 0.03117 0.63233 43 A27 0.04626 -0.00641 0.000001000.00000 44 A28 -0.03038 -0.03506 0.000001000.00000 45 A29 -0.05123 -0.03239 0.000001000.00000 46 A30 -0.02438 -0.00069 0.000001000.00000 47 D1 0.05752 0.04355 0.000001000.00000 48 D2 0.05471 0.05250 0.000001000.00000 49 D3 0.16517 0.08848 0.000001000.00000 50 D4 0.16237 0.09743 0.000001000.00000 51 D5 -0.00967 -0.02364 0.000001000.00000 52 D6 -0.01248 -0.01469 0.000001000.00000 53 D7 -0.00132 0.00220 0.000001000.00000 54 D8 -0.00454 0.00499 0.000001000.00000 55 D9 0.00869 0.00193 0.000001000.00000 56 D10 -0.00796 -0.00051 0.000001000.00000 57 D11 -0.01118 0.00228 0.000001000.00000 58 D12 0.00205 -0.00078 0.000001000.00000 59 D13 0.00301 -0.00492 0.000001000.00000 60 D14 -0.00021 -0.00214 0.000001000.00000 61 D15 0.01302 -0.00519 0.000001000.00000 62 D16 0.05760 0.05506 0.000001000.00000 63 D17 0.16616 0.11393 0.000001000.00000 64 D18 -0.00937 -0.00690 0.000001000.00000 65 D19 0.05467 0.04508 0.000001000.00000 66 D20 0.16323 0.10394 0.000001000.00000 67 D21 -0.01230 -0.01689 0.000001000.00000 68 D22 -0.00058 0.00244 0.000001000.00000 69 D23 -0.00473 0.00513 0.000001000.00000 70 D24 0.00777 -0.00468 0.000001000.00000 71 D25 -0.00685 0.00814 0.000001000.00000 72 D26 -0.01100 0.01084 0.000001000.00000 73 D27 0.00150 0.00103 0.000001000.00000 74 D28 0.00443 -0.00406 0.000001000.00000 75 D29 0.00029 -0.00136 0.000001000.00000 76 D30 0.01279 -0.01118 0.000001000.00000 77 D31 -0.05634 -0.05021 0.000001000.00000 78 D32 -0.05359 -0.03993 0.000001000.00000 79 D33 0.01098 0.00957 0.000001000.00000 80 D34 0.01373 0.01985 0.000001000.00000 81 D35 -0.16522 -0.10425 0.000001000.00000 82 D36 -0.16246 -0.09397 0.000001000.00000 83 D37 -0.05757 -0.04678 0.000001000.00000 84 D38 0.01000 0.01973 0.000001000.00000 85 D39 -0.16480 -0.08723 0.000001000.00000 86 D40 -0.05453 -0.05238 0.000001000.00000 87 D41 0.01304 0.01413 0.000001000.00000 88 D42 -0.16176 -0.09283 0.000001000.00000 RFO step: Lambda0=1.548832515D-05 Lambda=-4.32976962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03756441 RMS(Int)= 0.00098106 Iteration 2 RMS(Cart)= 0.00103430 RMS(Int)= 0.00024275 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00024275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62661 -0.00130 0.00000 0.00592 0.00607 2.63269 R2 3.73535 0.01623 0.00000 0.01918 0.01916 3.75451 R3 2.03242 -0.00015 0.00000 0.00083 0.00083 2.03324 R4 2.03620 -0.00042 0.00000 -0.00333 -0.00333 2.03286 R5 2.62748 -0.00146 0.00000 0.00621 0.00637 2.63385 R6 2.05334 -0.00650 0.00000 -0.00112 -0.00112 2.05222 R7 3.71227 0.01825 0.00000 0.02528 0.02530 3.73757 R8 2.03220 -0.00030 0.00000 0.00117 0.00117 2.03337 R9 2.03552 -0.00021 0.00000 -0.00318 -0.00318 2.03234 R10 2.64361 -0.00400 0.00000 0.00144 0.00130 2.64491 R11 2.03328 0.00015 0.00000 0.00159 0.00159 2.03487 R12 2.03161 0.00018 0.00000 0.00017 0.00017 2.03179 R13 2.64859 -0.00696 0.00000 -0.01656 -0.01672 2.63187 R14 2.05266 -0.00699 0.00000 -0.00849 -0.00849 2.04417 R15 2.03431 -0.00016 0.00000 0.00074 0.00074 2.03506 R16 2.03243 0.00014 0.00000 0.00022 0.00022 2.03265 A1 1.78559 0.00495 0.00000 0.04210 0.04242 1.82801 A2 2.06902 -0.00189 0.00000 -0.01650 -0.01596 2.05306 A3 2.05357 0.00108 0.00000 0.02299 0.02309 2.07665 A4 1.76617 0.00140 0.00000 -0.03314 -0.03326 1.73290 A5 1.73298 -0.00744 0.00000 -0.03239 -0.03301 1.69997 A6 1.97562 0.00129 0.00000 0.00676 0.00595 1.98158 A7 2.10387 -0.00238 0.00000 -0.02723 -0.02764 2.07623 A8 2.01335 0.00212 0.00000 0.03190 0.03201 2.04536 A9 2.03401 -0.00033 0.00000 0.01241 0.01242 2.04643 A10 1.80448 0.00260 0.00000 0.01807 0.01844 1.82292 A11 2.07658 -0.00310 0.00000 -0.03158 -0.03159 2.04499 A12 2.04531 0.00237 0.00000 0.03511 0.03512 2.08043 A13 1.73691 0.00477 0.00000 0.02004 0.02011 1.75701 A14 1.73436 -0.00740 0.00000 -0.04341 -0.04340 1.69096 A15 1.98134 0.00061 0.00000 -0.00127 -0.00104 1.98029 A16 1.84515 0.00119 0.00000 0.01105 0.01087 1.85602 A17 1.67381 -0.00228 0.00000 0.00972 0.00979 1.68360 A18 1.73270 0.00335 0.00000 -0.00252 -0.00250 1.73020 A19 2.05307 -0.00146 0.00000 -0.01215 -0.01204 2.04104 A20 2.08089 -0.00031 0.00000 0.01072 0.01052 2.09141 A21 1.98137 0.00037 0.00000 -0.01033 -0.01036 1.97101 A22 2.03707 0.00333 0.00000 -0.00281 -0.00264 2.03443 A23 2.03152 -0.00078 0.00000 0.00880 0.00833 2.03985 A24 2.03621 -0.00101 0.00000 0.01601 0.01562 2.05183 A25 1.85485 -0.00012 0.00000 -0.00879 -0.00885 1.84601 A26 1.67089 -0.00255 0.00000 0.02902 0.02905 1.69994 A27 1.75288 0.00266 0.00000 -0.02555 -0.02523 1.72765 A28 2.04973 -0.00082 0.00000 -0.01255 -0.01235 2.03737 A29 2.07081 0.00044 0.00000 0.02646 0.02619 2.09700 A30 1.97819 0.00032 0.00000 -0.01113 -0.01093 1.96726 D1 1.14452 -0.00569 0.00000 -0.03776 -0.03733 1.10719 D2 -1.44942 -0.00455 0.00000 -0.07496 -0.07476 -1.52418 D3 3.06742 -0.00153 0.00000 -0.05747 -0.05728 3.01014 D4 0.47348 -0.00039 0.00000 -0.09467 -0.09472 0.37876 D5 -0.73195 -0.00028 0.00000 -0.03412 -0.03422 -0.76617 D6 2.95729 0.00086 0.00000 -0.07132 -0.07165 2.88564 D7 0.00741 -0.00153 0.00000 -0.00325 -0.00297 0.00444 D8 -2.10067 0.00040 0.00000 0.00128 0.00143 -2.09924 D9 2.17452 0.00018 0.00000 0.01057 0.01092 2.18544 D10 -2.13592 -0.00188 0.00000 0.01174 0.01220 -2.12372 D11 2.03918 0.00006 0.00000 0.01627 0.01660 2.05578 D12 0.03119 -0.00017 0.00000 0.02556 0.02609 0.05728 D13 2.12174 -0.00141 0.00000 0.02356 0.02324 2.14498 D14 0.01366 0.00053 0.00000 0.02809 0.02764 0.04130 D15 -1.99433 0.00031 0.00000 0.03739 0.03713 -1.95720 D16 -1.14056 0.00651 0.00000 0.05078 0.05040 -1.09016 D17 -3.04356 0.00030 0.00000 0.02813 0.02811 -3.01545 D18 0.74589 0.00024 0.00000 0.02456 0.02456 0.77045 D19 1.44721 0.00607 0.00000 0.09401 0.09370 1.54090 D20 -0.45579 -0.00014 0.00000 0.07136 0.07141 -0.38438 D21 -2.94953 -0.00020 0.00000 0.06779 0.06785 -2.88167 D22 -0.03169 0.00235 0.00000 -0.00041 -0.00093 -0.03262 D23 2.07835 0.00024 0.00000 -0.00653 -0.00683 2.07152 D24 -2.19678 0.00074 0.00000 -0.01544 -0.01577 -2.21254 D25 2.11536 0.00177 0.00000 -0.02047 -0.02053 2.09483 D26 -2.05779 -0.00034 0.00000 -0.02659 -0.02643 -2.08421 D27 -0.04973 0.00016 0.00000 -0.03550 -0.03536 -0.08509 D28 -2.14386 0.00170 0.00000 -0.02807 -0.02827 -2.17213 D29 -0.03382 -0.00041 0.00000 -0.03419 -0.03417 -0.06799 D30 1.97424 0.00009 0.00000 -0.04310 -0.04311 1.93113 D31 1.10833 -0.00309 0.00000 0.00269 0.00254 1.11087 D32 -1.40786 -0.00510 0.00000 -0.03712 -0.03717 -1.44503 D33 -0.73371 -0.00043 0.00000 -0.01063 -0.01066 -0.74437 D34 3.03329 -0.00244 0.00000 -0.05044 -0.05037 2.98292 D35 3.03600 0.00178 0.00000 0.01275 0.01264 3.04864 D36 0.51982 -0.00023 0.00000 -0.02707 -0.02707 0.49275 D37 -1.09940 0.00339 0.00000 0.00878 0.00880 -1.09060 D38 0.74363 -0.00014 0.00000 0.03290 0.03294 0.77657 D39 -3.05400 -0.00011 0.00000 0.03300 0.03319 -3.02081 D40 1.41509 0.00549 0.00000 0.04608 0.04610 1.46118 D41 -3.02506 0.00196 0.00000 0.07019 0.07024 -2.95483 D42 -0.53951 0.00199 0.00000 0.07030 0.07048 -0.46902 Item Value Threshold Converged? Maximum Force 0.018250 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.184472 0.001800 NO RMS Displacement 0.037586 0.001200 NO Predicted change in Energy=-2.363571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553486 -2.682185 -0.008997 2 6 0 -1.348329 -1.540674 -0.086893 3 6 0 -0.776665 -0.349227 -0.529898 4 6 0 0.616841 0.058674 0.813081 5 6 0 0.540161 -0.951029 1.779295 6 6 0 0.826594 -2.245209 1.351814 7 1 0 -0.979774 -3.556664 0.450594 8 1 0 -2.178093 -1.465275 0.609654 9 1 0 -0.208130 -0.833087 2.551491 10 1 0 1.689114 -2.366434 0.718496 11 1 0 0.678077 -3.078642 2.015377 12 1 0 0.117281 -2.906605 -0.819513 13 1 0 -1.380684 0.538985 -0.466321 14 1 0 -0.128170 -0.365555 -1.387695 15 1 0 1.452708 0.022804 0.135174 16 1 0 0.323636 1.062241 1.063849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393158 0.000000 3 C 2.400799 1.393772 0.000000 4 C 3.091567 2.688821 1.977835 0.000000 5 C 2.718631 2.719694 2.725540 1.399626 0.000000 6 C 1.986800 2.701210 3.115449 2.375312 1.392726 7 H 1.075946 2.118712 3.360099 3.968784 3.296207 8 H 2.122014 1.085988 2.123238 3.189899 3.003566 9 H 3.177190 2.960035 3.170538 2.120822 1.081728 10 H 2.378696 3.249091 3.421648 2.653274 2.109208 11 H 2.402503 3.300183 4.005547 3.360360 2.145109 12 H 1.075745 2.133193 2.724555 3.421667 3.279773 13 H 3.356983 2.114236 1.076012 2.420263 3.309468 14 H 2.729189 2.135832 1.075466 2.361869 3.289266 15 H 3.370840 3.215523 2.356021 1.076809 2.117600 16 H 3.992627 3.300734 2.396442 1.075175 2.147558 6 7 8 9 10 6 C 0.000000 7 H 2.407297 0.000000 8 H 3.191746 2.415610 0.000000 9 H 2.122256 3.525206 2.837455 0.000000 10 H 1.076906 2.934515 3.972306 3.051321 0.000000 11 H 1.075632 2.329275 3.568854 2.472914 1.792020 12 H 2.378072 1.799800 3.064097 3.971025 2.264490 13 H 3.991168 4.216136 2.410527 3.516341 4.389636 14 H 3.456816 3.779909 3.066100 3.967640 3.426671 15 H 2.648794 4.339245 3.952496 3.054427 2.470751 16 H 3.357844 4.838310 3.585147 2.467412 3.706699 11 12 13 14 15 11 H 0.000000 12 H 2.894942 0.000000 13 H 4.846086 3.773690 0.000000 14 H 4.426259 2.615341 1.798865 0.000000 15 H 3.708663 3.358010 2.942168 2.229154 0.000000 16 H 4.263561 4.397883 2.349451 2.872768 1.793787 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 0.717052 1.377135 -0.194113 2 6 0 1.321134 0.283506 0.422288 3 6 0 1.225524 -0.969166 -0.181260 4 6 0 -0.712440 -1.364094 -0.193950 5 6 0 -1.338394 -0.285093 0.440786 6 6 0 -1.224425 0.955354 -0.182103 7 1 0 0.696195 2.306573 0.347522 8 1 0 1.406977 0.308782 1.504583 9 1 0 -1.363966 -0.301725 1.522084 10 1 0 -1.377914 0.978229 -1.247769 11 1 0 -1.585869 1.841597 0.308728 12 1 0 0.825208 1.501755 -1.257128 13 1 0 1.596979 -1.812121 0.374843 14 1 0 1.381277 -1.053743 -1.242021 15 1 0 -0.816167 -1.427762 -1.263859 16 1 0 -0.693427 -2.327437 0.283135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5699234 4.0836831 2.5363404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4720824739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824556 -0.002625 -0.007088 -0.565730 Ang= -68.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.595531515 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017065606 -0.004134297 -0.003499208 2 6 0.006588625 -0.002466742 -0.002250350 3 6 -0.015578599 -0.000025722 -0.002434195 4 6 0.008206633 0.005730476 0.012572480 5 6 -0.005767059 0.000547894 -0.012960410 6 6 0.010418838 -0.000121395 0.013803104 7 1 -0.000740751 -0.001063639 -0.002738287 8 1 0.004450267 -0.000716062 -0.005818491 9 1 0.006706162 0.000292703 0.001038331 10 1 -0.002486471 -0.000442255 -0.003212701 11 1 0.000657292 0.002307290 0.002792429 12 1 0.002407213 0.002844405 0.001310582 13 1 0.000075822 0.000391112 -0.002330796 14 1 0.002040234 -0.002012952 0.001545831 15 1 -0.000931570 -0.000908241 -0.000915293 16 1 0.001018970 -0.000222576 0.003096975 ------------------------------------------------------------------- Cartesian Forces: Max 0.017065606 RMS 0.005714338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012979021 RMS 0.003091403 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 --- -0.19020 0.00686 0.00887 0.01226 0.01982 Eigenvalues --- 0.02274 0.02354 0.02590 0.02731 0.02845 Eigenvalues --- 0.02875 0.03248 0.03959 0.05450 0.05561 Eigenvalues --- 0.05786 0.05992 0.06423 0.06688 0.06747 Eigenvalues --- 0.07114 0.07954 0.08977 0.11051 0.13171 Eigenvalues --- 0.13966 0.17913 0.29732 0.35287 0.36023 Eigenvalues --- 0.37918 0.38154 0.38230 0.38482 0.38559 Eigenvalues --- 0.38773 0.38886 0.38940 0.39538 0.40626 Eigenvalues --- 0.46037 0.614751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61839 -0.53287 -0.24420 -0.21816 0.21701 R13 D17 D20 D35 A1 1 0.19014 0.11323 0.10491 -0.10475 0.09567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06505 0.21701 0.00053 -0.19020 2 R2 -0.58089 -0.53287 -0.00325 0.00686 3 R3 0.00415 -0.00286 -0.00107 0.00887 4 R4 0.00344 -0.00361 0.00321 0.01226 5 R5 -0.06496 -0.24420 -0.00054 0.01982 6 R6 0.00005 0.00215 -0.00032 0.02274 7 R7 0.57660 0.61839 0.00051 0.02354 8 R8 -0.00419 0.00075 0.00035 0.02590 9 R9 -0.00349 0.00296 0.00003 0.02731 10 R10 -0.06406 -0.21816 -0.00016 0.02845 11 R11 -0.00348 0.00321 0.00013 0.02875 12 R12 -0.00420 0.00063 0.00005 0.03248 13 R13 0.06365 0.19014 -0.00104 0.03959 14 R14 0.00002 0.00147 0.00018 0.05450 15 R15 0.00345 -0.00356 0.00028 0.05561 16 R16 0.00415 -0.00265 0.00002 0.05786 17 A1 0.10944 0.09567 0.00022 0.05992 18 A2 -0.04762 -0.02822 0.00144 0.06423 19 A3 -0.03068 -0.04045 0.00096 0.06688 20 A4 0.04833 -0.00424 -0.00231 0.06747 21 A5 0.00833 0.01938 0.00300 0.07114 22 A6 -0.02408 0.00000 0.00203 0.07954 23 A7 0.00104 0.00016 0.00086 0.08977 24 A8 -0.00991 -0.00283 0.00073 0.11051 25 A9 0.00839 -0.00099 -0.00226 0.13171 26 A10 -0.10626 -0.08629 -0.00289 0.13966 27 A11 0.04815 0.03941 0.00213 0.17913 28 A12 0.03078 0.03966 -0.00144 0.29732 29 A13 -0.04921 -0.01665 0.00494 0.35287 30 A14 -0.01030 -0.01935 0.00162 0.36023 31 A15 0.02452 -0.00316 -0.00024 0.37918 32 A16 -0.10557 -0.09065 -0.00004 0.38154 33 A17 -0.01337 -0.01452 -0.00009 0.38230 34 A18 -0.04524 -0.00871 0.00009 0.38482 35 A19 0.03079 0.03337 -0.00145 0.38559 36 A20 0.04933 0.04268 -0.00042 0.38773 37 A21 0.02389 -0.00475 -0.00024 0.38886 38 A22 -0.00196 -0.00022 0.00045 0.38940 39 A23 0.00947 0.00475 0.00269 0.39538 40 A24 -0.00860 -0.00885 0.00145 0.40626 41 A25 0.10731 0.09000 0.00888 0.46037 42 A26 0.01237 0.02320 0.02561 0.61475 43 A27 0.04461 -0.00793 0.000001000.00000 44 A28 -0.03206 -0.03675 0.000001000.00000 45 A29 -0.04820 -0.02907 0.000001000.00000 46 A30 -0.02453 -0.00094 0.000001000.00000 47 D1 0.05553 0.04286 0.000001000.00000 48 D2 0.05412 0.05065 0.000001000.00000 49 D3 0.16310 0.08641 0.000001000.00000 50 D4 0.16169 0.09419 0.000001000.00000 51 D5 -0.01344 -0.02616 0.000001000.00000 52 D6 -0.01485 -0.01837 0.000001000.00000 53 D7 -0.00136 0.00188 0.000001000.00000 54 D8 -0.00559 0.00387 0.000001000.00000 55 D9 0.00733 0.00114 0.000001000.00000 56 D10 -0.00822 0.00037 0.000001000.00000 57 D11 -0.01245 0.00236 0.000001000.00000 58 D12 0.00047 -0.00037 0.000001000.00000 59 D13 0.00402 -0.00340 0.000001000.00000 60 D14 -0.00020 -0.00141 0.000001000.00000 61 D15 0.01271 -0.00414 0.000001000.00000 62 D16 0.06015 0.05584 0.000001000.00000 63 D17 0.16591 0.11323 0.000001000.00000 64 D18 -0.00920 -0.00755 0.000001000.00000 65 D19 0.05629 0.04752 0.000001000.00000 66 D20 0.16205 0.10491 0.000001000.00000 67 D21 -0.01307 -0.01587 0.000001000.00000 68 D22 -0.00012 0.00273 0.000001000.00000 69 D23 -0.00430 0.00542 0.000001000.00000 70 D24 0.00835 -0.00452 0.000001000.00000 71 D25 -0.00841 0.00614 0.000001000.00000 72 D26 -0.01259 0.00884 0.000001000.00000 73 D27 0.00006 -0.00111 0.000001000.00000 74 D28 0.00338 -0.00603 0.000001000.00000 75 D29 -0.00080 -0.00334 0.000001000.00000 76 D30 0.01184 -0.01328 0.000001000.00000 77 D31 -0.05961 -0.05059 0.000001000.00000 78 D32 -0.05483 -0.04037 0.000001000.00000 79 D33 0.00754 0.00761 0.000001000.00000 80 D34 0.01232 0.01783 0.000001000.00000 81 D35 -0.16747 -0.10475 0.000001000.00000 82 D36 -0.16269 -0.09453 0.000001000.00000 83 D37 -0.05524 -0.04584 0.000001000.00000 84 D38 0.01106 0.02081 0.000001000.00000 85 D39 -0.16471 -0.08605 0.000001000.00000 86 D40 -0.05384 -0.05145 0.000001000.00000 87 D41 0.01245 0.01519 0.000001000.00000 88 D42 -0.16331 -0.09167 0.000001000.00000 RFO step: Lambda0=1.455641095D-06 Lambda=-3.57701267D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04017076 RMS(Int)= 0.00145257 Iteration 2 RMS(Cart)= 0.00141212 RMS(Int)= 0.00053333 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00053333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 -0.00387 0.00000 -0.00969 -0.01005 2.62263 R2 3.75451 0.01298 0.00000 0.03700 0.03725 3.79176 R3 2.03324 -0.00001 0.00000 -0.00038 -0.00038 2.03286 R4 2.03286 -0.00008 0.00000 -0.00027 -0.00027 2.03259 R5 2.63385 -0.00152 0.00000 0.00759 0.00708 2.64093 R6 2.05222 -0.00718 0.00000 -0.00717 -0.00717 2.04505 R7 3.73757 0.01207 0.00000 0.00899 0.00874 3.74631 R8 2.03337 0.00014 0.00000 -0.00021 -0.00021 2.03316 R9 2.03234 0.00003 0.00000 -0.00110 -0.00110 2.03124 R10 2.64491 -0.00436 0.00000 -0.02559 -0.02522 2.61969 R11 2.03487 -0.00012 0.00000 -0.00001 -0.00001 2.03487 R12 2.03179 0.00024 0.00000 -0.00005 -0.00005 2.03174 R13 2.63187 -0.00039 0.00000 0.00166 0.00216 2.63403 R14 2.04417 -0.00387 0.00000 0.00091 0.00091 2.04508 R15 2.03506 -0.00005 0.00000 -0.00069 -0.00069 2.03437 R16 2.03265 -0.00016 0.00000 -0.00098 -0.00098 2.03167 A1 1.82801 -0.00078 0.00000 0.00202 0.00152 1.82954 A2 2.05306 -0.00016 0.00000 -0.00211 -0.00220 2.05086 A3 2.07665 0.00021 0.00000 -0.00700 -0.00689 2.06976 A4 1.73290 0.00446 0.00000 0.01221 0.01223 1.74513 A5 1.69997 -0.00411 0.00000 0.00913 0.00948 1.70945 A6 1.98158 0.00026 0.00000 -0.00486 -0.00505 1.97653 A7 2.07623 0.00694 0.00000 0.02501 0.02377 2.10000 A8 2.04536 -0.00304 0.00000 0.00251 0.00168 2.04704 A9 2.04643 -0.00350 0.00000 0.00460 0.00409 2.05052 A10 1.82292 0.00097 0.00000 0.03307 0.03256 1.85548 A11 2.04499 0.00063 0.00000 0.00587 0.00617 2.05116 A12 2.08043 -0.00103 0.00000 0.00791 0.00816 2.08859 A13 1.75701 0.00229 0.00000 -0.03636 -0.03596 1.72106 A14 1.69096 -0.00327 0.00000 -0.01932 -0.01970 1.67126 A15 1.98029 0.00038 0.00000 -0.00176 -0.00245 1.97785 A16 1.85602 -0.00146 0.00000 -0.03848 -0.03777 1.81825 A17 1.68360 -0.00273 0.00000 0.01682 0.01620 1.69981 A18 1.73020 0.00475 0.00000 0.01891 0.01870 1.74890 A19 2.04104 0.00036 0.00000 -0.00701 -0.00713 2.03391 A20 2.09141 -0.00129 0.00000 0.00419 0.00429 2.09570 A21 1.97101 0.00062 0.00000 0.00655 0.00637 1.97737 A22 2.03443 0.00687 0.00000 0.05175 0.05040 2.08484 A23 2.03985 -0.00163 0.00000 0.01574 0.01403 2.05388 A24 2.05183 -0.00335 0.00000 -0.01042 -0.01312 2.03871 A25 1.84601 -0.00026 0.00000 -0.01923 -0.01849 1.82751 A26 1.69994 -0.00435 0.00000 -0.02771 -0.02739 1.67255 A27 1.72765 0.00402 0.00000 0.03549 0.03486 1.76250 A28 2.03737 0.00102 0.00000 0.02114 0.02059 2.05797 A29 2.09700 -0.00164 0.00000 -0.02466 -0.02453 2.07247 A30 1.96726 0.00094 0.00000 0.01151 0.01184 1.97910 D1 1.10719 -0.00453 0.00000 -0.04387 -0.04363 1.06356 D2 -1.52418 -0.00428 0.00000 -0.11081 -0.11050 -1.63468 D3 3.01014 0.00033 0.00000 -0.02866 -0.02875 2.98139 D4 0.37876 0.00058 0.00000 -0.09560 -0.09561 0.28315 D5 -0.76617 0.00094 0.00000 -0.05328 -0.05316 -0.81933 D6 2.88564 0.00119 0.00000 -0.12023 -0.12002 2.76562 D7 0.00444 0.00020 0.00000 -0.01223 -0.01217 -0.00773 D8 -2.09924 0.00094 0.00000 -0.01789 -0.01832 -2.11756 D9 2.18544 0.00011 0.00000 -0.03097 -0.03111 2.15433 D10 -2.12372 -0.00119 0.00000 -0.01567 -0.01542 -2.13914 D11 2.05578 -0.00045 0.00000 -0.02133 -0.02157 2.03421 D12 0.05728 -0.00128 0.00000 -0.03441 -0.03436 0.02292 D13 2.14498 -0.00145 0.00000 -0.01555 -0.01537 2.12961 D14 0.04130 -0.00071 0.00000 -0.02121 -0.02152 0.01978 D15 -1.95720 -0.00154 0.00000 -0.03429 -0.03431 -1.99151 D16 -1.09016 0.00329 0.00000 0.04485 0.04540 -1.04476 D17 -3.01545 -0.00041 0.00000 0.06509 0.06532 -2.95013 D18 0.77045 -0.00053 0.00000 0.04644 0.04664 0.81708 D19 1.54090 0.00318 0.00000 0.11123 0.11171 1.65262 D20 -0.38438 -0.00053 0.00000 0.13147 0.13163 -0.25275 D21 -2.88167 -0.00064 0.00000 0.11282 0.11295 -2.76872 D22 -0.03262 -0.00053 0.00000 -0.02361 -0.02341 -0.05603 D23 2.07152 -0.00170 0.00000 -0.03610 -0.03615 2.03537 D24 -2.21254 -0.00074 0.00000 -0.02175 -0.02159 -2.23414 D25 2.09483 0.00150 0.00000 -0.01980 -0.01997 2.07487 D26 -2.08421 0.00033 0.00000 -0.03229 -0.03270 -2.11692 D27 -0.08509 0.00129 0.00000 -0.01795 -0.01815 -0.10324 D28 -2.17213 0.00154 0.00000 -0.03492 -0.03447 -2.20660 D29 -0.06799 0.00037 0.00000 -0.04740 -0.04721 -0.11520 D30 1.93113 0.00133 0.00000 -0.03306 -0.03266 1.89848 D31 1.11087 -0.00305 0.00000 0.02421 0.02469 1.13556 D32 -1.44503 -0.00506 0.00000 -0.06756 -0.06837 -1.51339 D33 -0.74437 0.00099 0.00000 0.03071 0.03110 -0.71327 D34 2.98292 -0.00102 0.00000 -0.06106 -0.06196 2.92096 D35 3.04864 0.00123 0.00000 0.02250 0.02325 3.07189 D36 0.49275 -0.00079 0.00000 -0.06927 -0.06981 0.42294 D37 -1.09060 0.00204 0.00000 -0.01739 -0.01768 -1.10828 D38 0.77657 -0.00291 0.00000 -0.05311 -0.05320 0.72338 D39 -3.02081 -0.00202 0.00000 -0.03558 -0.03583 -3.05664 D40 1.46118 0.00469 0.00000 0.08418 0.08366 1.54484 D41 -2.95483 -0.00026 0.00000 0.04845 0.04814 -2.90669 D42 -0.46902 0.00063 0.00000 0.06598 0.06551 -0.40351 Item Value Threshold Converged? Maximum Force 0.012979 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.192932 0.001800 NO RMS Displacement 0.040107 0.001200 NO Predicted change in Energy=-2.053904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558211 -2.700025 -0.011329 2 6 0 -1.345487 -1.561170 -0.107763 3 6 0 -0.783792 -0.347427 -0.513207 4 6 0 0.631145 0.080154 0.807883 5 6 0 0.541492 -0.939020 1.743305 6 6 0 0.833427 -2.247395 1.361463 7 1 0 -0.996125 -3.569412 0.446516 8 1 0 -2.234733 -1.519197 0.507559 9 1 0 -0.159495 -0.813238 2.558153 10 1 0 1.679931 -2.406966 0.715780 11 1 0 0.684193 -3.039219 2.073233 12 1 0 0.105821 -2.936987 -0.823627 13 1 0 -1.382335 0.539533 -0.400908 14 1 0 -0.139881 -0.320186 -1.373449 15 1 0 1.468397 0.040400 0.131909 16 1 0 0.346734 1.082273 1.073991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387838 0.000000 3 C 2.416088 1.397518 0.000000 4 C 3.132902 2.727532 1.982461 0.000000 5 C 2.718313 2.715550 2.682947 1.386279 0.000000 6 C 2.006512 2.716100 3.120844 2.401011 1.393870 7 H 1.075744 2.112420 3.368582 4.012223 3.311327 8 H 2.115259 1.082192 2.126084 3.295660 3.093719 9 H 3.212659 3.012157 3.168593 2.118185 1.082211 10 H 2.371466 3.247577 3.438320 2.700778 2.122902 11 H 2.450310 3.325805 4.011284 3.366663 2.130739 12 H 1.075602 2.124060 2.755647 3.470005 3.281893 13 H 3.365366 2.121378 1.075901 2.392971 3.238037 14 H 2.773807 2.143709 1.074887 2.347970 3.249828 15 H 3.411390 3.246600 2.374646 1.076806 2.101193 16 H 4.037650 3.353795 2.416884 1.075148 2.138115 6 7 8 9 10 6 C 0.000000 7 H 2.435594 0.000000 8 H 3.266961 2.396092 0.000000 9 H 2.115365 3.571478 3.001655 0.000000 10 H 1.076540 2.930027 4.019463 3.052506 0.000000 11 H 1.075115 2.398078 3.644438 2.429393 1.798310 12 H 2.404073 1.796527 3.043087 4.002142 2.264624 13 H 3.972722 4.213160 2.406296 3.475826 4.393896 14 H 3.484424 3.821374 3.060102 3.962446 3.468609 15 H 2.673760 4.382190 4.035669 3.043910 2.524926 16 H 3.377306 4.882127 3.708431 2.460074 3.752401 11 12 13 14 15 11 H 0.000000 12 H 2.955802 0.000000 13 H 4.816573 3.805193 0.000000 14 H 4.466750 2.685204 1.796843 0.000000 15 H 3.723945 3.410938 2.942738 2.232193 0.000000 16 H 4.254299 4.451229 2.336573 2.862455 1.797539 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 1.278159 0.909563 -0.198662 2 6 0 1.325944 -0.344070 0.394816 3 6 0 0.634833 -1.419134 -0.170571 4 6 0 -1.278586 -0.900990 -0.193144 5 6 0 -1.302849 0.335812 0.432555 6 6 0 -0.662225 1.419402 -0.166033 7 1 0 1.697204 1.734972 0.349358 8 1 0 1.526349 -0.382545 1.457594 9 1 0 -1.383597 0.351774 1.511632 10 1 0 -0.762009 1.538170 -1.231338 11 1 0 -0.619814 2.352992 0.365460 12 1 0 1.433209 0.982573 -1.260522 13 1 0 0.551184 -2.318821 0.413491 14 1 0 0.709208 -1.602968 -1.227006 15 1 0 -1.409797 -0.902052 -1.261926 16 1 0 -1.713595 -1.757596 0.289492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371678 4.0685618 2.5048779 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 231.9462569260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972034 -0.000401 -0.004190 0.234802 Ang= -27.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.596849678 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015149532 -0.005317594 -0.006534656 2 6 -0.000020818 0.003513995 -0.005267289 3 6 -0.013896809 -0.000453581 -0.002821002 4 6 0.008538007 0.003050302 0.005099107 5 6 0.001209416 -0.008165173 0.004116503 6 6 0.008001538 0.007209032 0.010639309 7 1 -0.000849121 -0.001273741 -0.002551513 8 1 0.005686054 0.001437248 0.000643381 9 1 0.004060477 0.000619777 -0.001928305 10 1 -0.001642850 0.000458468 -0.001793034 11 1 -0.000295390 0.000375288 0.000426401 12 1 0.006047687 0.003205361 0.003508945 13 1 -0.002965791 -0.001275647 -0.005108952 14 1 0.003015197 -0.002489538 0.001566382 15 1 -0.002004176 -0.000072026 -0.002467471 16 1 0.000266112 -0.000822174 0.002472195 ------------------------------------------------------------------- Cartesian Forces: Max 0.015149532 RMS 0.004927647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012886194 RMS 0.002843166 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 --- -0.19005 0.00413 0.01068 0.01305 0.02007 Eigenvalues --- 0.02287 0.02405 0.02606 0.02850 0.02876 Eigenvalues --- 0.02947 0.03728 0.03954 0.05454 0.05698 Eigenvalues --- 0.05800 0.05989 0.06466 0.06687 0.06834 Eigenvalues --- 0.07139 0.07937 0.09118 0.11640 0.13653 Eigenvalues --- 0.14135 0.18194 0.29780 0.35236 0.36024 Eigenvalues --- 0.37920 0.38153 0.38231 0.38482 0.38589 Eigenvalues --- 0.38780 0.38886 0.38942 0.39723 0.40642 Eigenvalues --- 0.45962 0.612411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61908 -0.53357 -0.24494 -0.21756 0.21683 R13 D17 D20 D35 A1 1 0.19044 0.11406 0.10586 -0.10400 0.09597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.21683 0.00027 -0.19005 2 R2 -0.58205 -0.53357 -0.00360 0.00413 3 R3 0.00415 -0.00288 0.00064 0.01068 4 R4 0.00344 -0.00362 0.00118 0.01305 5 R5 -0.06550 -0.24494 -0.00018 0.02007 6 R6 0.00003 0.00217 0.00000 0.02287 7 R7 0.57785 0.61908 -0.00017 0.02405 8 R8 -0.00419 0.00076 0.00029 0.02606 9 R9 -0.00349 0.00292 -0.00031 0.02850 10 R10 -0.06300 -0.21756 0.00015 0.02876 11 R11 -0.00348 0.00321 -0.00081 0.02947 12 R12 -0.00420 0.00063 0.00292 0.03728 13 R13 0.06381 0.19044 -0.00139 0.03954 14 R14 0.00003 0.00151 0.00017 0.05454 15 R15 0.00345 -0.00353 -0.00255 0.05698 16 R16 0.00415 -0.00267 0.00037 0.05800 17 A1 0.10932 0.09597 0.00022 0.05989 18 A2 -0.04966 -0.02993 0.00331 0.06466 19 A3 -0.03154 -0.04097 0.00199 0.06687 20 A4 0.05049 -0.00238 0.00215 0.06834 21 A5 0.00692 0.01795 0.00035 0.07139 22 A6 -0.02537 -0.00079 0.00131 0.07937 23 A7 0.00038 -0.00010 -0.00223 0.09118 24 A8 -0.00917 -0.00211 -0.00054 0.11640 25 A9 0.00828 -0.00092 -0.00409 0.13653 26 A10 -0.10802 -0.08816 -0.00653 0.14135 27 A11 0.04735 0.03900 -0.00692 0.18194 28 A12 0.03043 0.03952 -0.00044 0.29780 29 A13 -0.04970 -0.01765 0.00419 0.35236 30 A14 -0.00730 -0.01696 -0.00005 0.36024 31 A15 0.02235 -0.00481 0.00032 0.37920 32 A16 -0.10543 -0.09069 -0.00003 0.38153 33 A17 -0.01256 -0.01344 0.00037 0.38231 34 A18 -0.04665 -0.00937 0.00009 0.38482 35 A19 0.03025 0.03283 -0.00193 0.38589 36 A20 0.04831 0.04221 0.00120 0.38780 37 A21 0.02456 -0.00452 0.00010 0.38886 38 A22 -0.00096 0.00129 -0.00058 0.38942 39 A23 0.00950 0.00536 -0.00572 0.39723 40 A24 -0.00909 -0.00954 -0.00140 0.40642 41 A25 0.10782 0.09000 0.00564 0.45962 42 A26 0.01064 0.02166 0.02132 0.61241 43 A27 0.04688 -0.00636 0.000001000.00000 44 A28 -0.03012 -0.03493 0.000001000.00000 45 A29 -0.04854 -0.02961 0.000001000.00000 46 A30 -0.02402 -0.00090 0.000001000.00000 47 D1 0.05170 0.03905 0.000001000.00000 48 D2 0.05094 0.04695 0.000001000.00000 49 D3 0.16103 0.08442 0.000001000.00000 50 D4 0.16028 0.09232 0.000001000.00000 51 D5 -0.01441 -0.02751 0.000001000.00000 52 D6 -0.01517 -0.01961 0.000001000.00000 53 D7 -0.00307 0.00001 0.000001000.00000 54 D8 -0.00449 0.00460 0.000001000.00000 55 D9 0.00809 0.00114 0.000001000.00000 56 D10 -0.01070 -0.00197 0.000001000.00000 57 D11 -0.01213 0.00262 0.000001000.00000 58 D12 0.00045 -0.00084 0.000001000.00000 59 D13 0.00193 -0.00527 0.000001000.00000 60 D14 0.00050 -0.00068 0.000001000.00000 61 D15 0.01308 -0.00414 0.000001000.00000 62 D16 0.05753 0.05390 0.000001000.00000 63 D17 0.16599 0.11406 0.000001000.00000 64 D18 -0.01078 -0.00855 0.000001000.00000 65 D19 0.05399 0.04570 0.000001000.00000 66 D20 0.16244 0.10586 0.000001000.00000 67 D21 -0.01432 -0.01676 0.000001000.00000 68 D22 -0.00060 0.00171 0.000001000.00000 69 D23 -0.00378 0.00532 0.000001000.00000 70 D24 0.00785 -0.00504 0.000001000.00000 71 D25 -0.00939 0.00504 0.000001000.00000 72 D26 -0.01256 0.00864 0.000001000.00000 73 D27 -0.00093 -0.00172 0.000001000.00000 74 D28 0.00305 -0.00671 0.000001000.00000 75 D29 -0.00013 -0.00310 0.000001000.00000 76 D30 0.01150 -0.01347 0.000001000.00000 77 D31 -0.05650 -0.04800 0.000001000.00000 78 D32 -0.05280 -0.03907 0.000001000.00000 79 D33 0.00852 0.00831 0.000001000.00000 80 D34 0.01221 0.01724 0.000001000.00000 81 D35 -0.16688 -0.10400 0.000001000.00000 82 D36 -0.16319 -0.09507 0.000001000.00000 83 D37 -0.05475 -0.04597 0.000001000.00000 84 D38 0.01229 0.02135 0.000001000.00000 85 D39 -0.16370 -0.08572 0.000001000.00000 86 D40 -0.05332 -0.05075 0.000001000.00000 87 D41 0.01372 0.01657 0.000001000.00000 88 D42 -0.16227 -0.09050 0.000001000.00000 RFO step: Lambda0=3.764316196D-07 Lambda=-4.06608102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06165358 RMS(Int)= 0.00247467 Iteration 2 RMS(Cart)= 0.00255182 RMS(Int)= 0.00067994 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00067994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62263 0.00029 0.00000 -0.00790 -0.00796 2.61467 R2 3.79176 0.01167 0.00000 0.04947 0.04961 3.84137 R3 2.03286 0.00029 0.00000 0.00044 0.00044 2.03330 R4 2.03259 0.00038 0.00000 0.00065 0.00065 2.03324 R5 2.64093 -0.00515 0.00000 -0.02092 -0.02127 2.61966 R6 2.04505 -0.00425 0.00000 0.00184 0.00184 2.04688 R7 3.74631 0.01289 0.00000 0.07490 0.07475 3.82106 R8 2.03316 0.00007 0.00000 0.00141 0.00141 2.03457 R9 2.03124 0.00049 0.00000 0.00133 0.00133 2.03257 R10 2.61969 0.00304 0.00000 0.02104 0.02132 2.64101 R11 2.03487 -0.00001 0.00000 -0.00122 -0.00122 2.03365 R12 2.03174 -0.00022 0.00000 -0.00067 -0.00067 2.03107 R13 2.63403 -0.00642 0.00000 -0.00477 -0.00464 2.62940 R14 2.04508 -0.00401 0.00000 -0.00882 -0.00882 2.03626 R15 2.03437 -0.00028 0.00000 -0.00368 -0.00368 2.03069 R16 2.03167 0.00005 0.00000 -0.00005 -0.00005 2.03162 A1 1.82954 0.00189 0.00000 -0.01353 -0.01256 1.81697 A2 2.05086 0.00048 0.00000 -0.00330 -0.00427 2.04658 A3 2.06976 0.00025 0.00000 0.04101 0.03956 2.10932 A4 1.74513 0.00162 0.00000 0.02595 0.02619 1.77132 A5 1.70945 -0.00582 0.00000 -0.08128 -0.08104 1.62841 A6 1.97653 0.00063 0.00000 0.00520 0.00496 1.98148 A7 2.10000 0.00150 0.00000 0.02714 0.02581 2.12581 A8 2.04704 -0.00066 0.00000 0.00484 0.00184 2.04888 A9 2.05052 -0.00104 0.00000 0.01671 0.01376 2.06428 A10 1.85548 -0.00058 0.00000 -0.02458 -0.02473 1.83075 A11 2.05116 -0.00108 0.00000 -0.03493 -0.03494 2.01622 A12 2.08859 -0.00046 0.00000 0.00160 0.00161 2.09020 A13 1.72106 0.00588 0.00000 0.07492 0.07498 1.79604 A14 1.67126 -0.00326 0.00000 0.00043 0.00047 1.67173 A15 1.97785 0.00047 0.00000 0.00640 0.00534 1.98318 A16 1.81825 0.00276 0.00000 0.04417 0.04469 1.86294 A17 1.69981 -0.00418 0.00000 -0.04616 -0.04602 1.65379 A18 1.74890 0.00146 0.00000 -0.00110 -0.00168 1.74722 A19 2.03391 0.00089 0.00000 -0.00672 -0.00640 2.02751 A20 2.09570 -0.00185 0.00000 -0.00377 -0.00397 2.09173 A21 1.97737 0.00081 0.00000 0.01015 0.00994 1.98732 A22 2.08484 -0.00069 0.00000 -0.07162 -0.07202 2.01282 A23 2.05388 -0.00084 0.00000 0.02313 0.02359 2.07747 A24 2.03871 0.00131 0.00000 0.06008 0.06046 2.09917 A25 1.82751 0.00113 0.00000 0.04608 0.04710 1.87462 A26 1.67255 -0.00385 0.00000 -0.04299 -0.04309 1.62946 A27 1.76250 0.00190 0.00000 -0.02962 -0.03053 1.73197 A28 2.05797 0.00060 0.00000 -0.00641 -0.00632 2.05164 A29 2.07247 -0.00094 0.00000 0.00776 0.00825 2.08072 A30 1.97910 0.00078 0.00000 0.01247 0.01156 1.99066 D1 1.06356 -0.00189 0.00000 0.01531 0.01444 1.07799 D2 -1.63468 -0.00112 0.00000 -0.10766 -0.10826 -1.74293 D3 2.98139 0.00154 0.00000 0.03667 0.03622 3.01761 D4 0.28315 0.00232 0.00000 -0.08630 -0.08647 0.19668 D5 -0.81933 0.00389 0.00000 0.10525 0.10545 -0.71388 D6 2.76562 0.00467 0.00000 -0.01773 -0.01724 2.74838 D7 -0.00773 0.00124 0.00000 0.00210 0.00075 -0.00699 D8 -2.11756 0.00169 0.00000 0.01202 0.01158 -2.10598 D9 2.15433 0.00150 0.00000 0.01640 0.01504 2.16938 D10 -2.13914 -0.00068 0.00000 -0.00018 -0.00079 -2.13993 D11 2.03421 -0.00022 0.00000 0.00973 0.01004 2.04425 D12 0.02292 -0.00042 0.00000 0.01412 0.01351 0.03643 D13 2.12961 -0.00020 0.00000 0.00945 0.00962 2.13923 D14 0.01978 0.00025 0.00000 0.01937 0.02045 0.04023 D15 -1.99151 0.00006 0.00000 0.02376 0.02391 -1.96759 D16 -1.04476 0.00392 0.00000 0.02900 0.02849 -1.01627 D17 -2.95013 -0.00240 0.00000 -0.02993 -0.03006 -2.98019 D18 0.81708 -0.00076 0.00000 0.01353 0.01310 0.83018 D19 1.65262 0.00323 0.00000 0.14930 0.14933 1.80195 D20 -0.25275 -0.00309 0.00000 0.09037 0.09078 -0.16197 D21 -2.76872 -0.00144 0.00000 0.13383 0.13393 -2.63479 D22 -0.05603 -0.00070 0.00000 -0.07478 -0.07388 -0.12991 D23 2.03537 -0.00047 0.00000 -0.08586 -0.08569 1.94968 D24 -2.23414 -0.00038 0.00000 -0.08758 -0.08717 -2.32131 D25 2.07487 0.00049 0.00000 -0.08922 -0.08910 1.98576 D26 -2.11692 0.00072 0.00000 -0.10030 -0.10092 -2.21783 D27 -0.10324 0.00081 0.00000 -0.10202 -0.10240 -0.20563 D28 -2.20660 0.00134 0.00000 -0.06903 -0.06833 -2.27493 D29 -0.11520 0.00157 0.00000 -0.08011 -0.08014 -0.19534 D30 1.89848 0.00166 0.00000 -0.08183 -0.08162 1.81686 D31 1.13556 -0.00225 0.00000 -0.00541 -0.00504 1.13052 D32 -1.51339 -0.00212 0.00000 -0.04788 -0.04785 -1.56125 D33 -0.71327 0.00073 0.00000 0.02607 0.02627 -0.68700 D34 2.92096 0.00085 0.00000 -0.01640 -0.01654 2.90442 D35 3.07189 0.00065 0.00000 0.02301 0.02341 3.09530 D36 0.42294 0.00077 0.00000 -0.01946 -0.01941 0.40354 D37 -1.10828 0.00389 0.00000 0.04471 0.04444 -1.06384 D38 0.72338 0.00021 0.00000 0.01877 0.01860 0.74198 D39 -3.05664 0.00121 0.00000 0.04573 0.04510 -3.01153 D40 1.54484 0.00318 0.00000 0.07706 0.07707 1.62191 D41 -2.90669 -0.00050 0.00000 0.05112 0.05123 -2.85545 D42 -0.40351 0.00050 0.00000 0.07808 0.07773 -0.32578 Item Value Threshold Converged? Maximum Force 0.012886 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.204716 0.001800 NO RMS Displacement 0.061963 0.001200 NO Predicted change in Energy=-2.483190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557440 -2.692552 -0.029628 2 6 0 -1.341079 -1.555923 -0.121277 3 6 0 -0.814806 -0.335665 -0.515904 4 6 0 0.653488 0.053169 0.818816 5 6 0 0.566693 -0.928277 1.809984 6 6 0 0.826040 -2.227667 1.385290 7 1 0 -1.011141 -3.571069 0.394736 8 1 0 -2.288905 -1.560490 0.402985 9 1 0 -0.062993 -0.752202 2.666484 10 1 0 1.653293 -2.375922 0.715648 11 1 0 0.659829 -3.044625 2.064090 12 1 0 0.187177 -2.911013 -0.774934 13 1 0 -1.471236 0.510422 -0.404542 14 1 0 -0.186316 -0.281955 -1.387119 15 1 0 1.453006 -0.060149 0.107444 16 1 0 0.425472 1.076034 1.057437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383625 0.000000 3 C 2.420252 1.386262 0.000000 4 C 3.118523 2.729698 2.022018 0.000000 5 C 2.785770 2.786270 2.769383 1.397563 0.000000 6 C 2.032763 2.723489 3.144294 2.356455 1.391417 7 H 1.075975 2.106168 3.366846 4.010727 3.387748 8 H 2.113455 1.083165 2.125447 3.381492 3.245578 9 H 3.358341 3.170344 3.296410 2.139122 1.077544 10 H 2.354364 3.215448 3.430871 2.628827 2.115171 11 H 2.447315 3.315976 4.021117 3.338723 2.133583 12 H 1.075946 2.144552 2.775514 3.397625 3.279798 13 H 3.351810 2.089727 1.076646 2.494021 3.335736 14 H 2.791324 2.135141 1.075592 2.384057 3.347569 15 H 3.315151 3.177509 2.368003 1.076160 2.106618 16 H 4.043522 3.381903 2.450834 1.074795 2.145584 6 7 8 9 10 6 C 0.000000 7 H 2.482168 0.000000 8 H 3.333606 2.382264 0.000000 9 H 2.146820 3.742437 3.275888 0.000000 10 H 1.074592 2.937783 4.037773 3.063963 0.000000 11 H 1.075088 2.419922 3.695532 2.478015 1.803450 12 H 2.354076 1.799936 3.056532 4.070185 2.158159 13 H 3.997263 4.184388 2.368408 3.606739 4.398691 14 H 3.535097 3.830615 3.043025 4.082650 3.491487 15 H 2.593090 4.298967 4.042309 3.053830 2.402672 16 H 3.344008 4.909032 3.840235 2.483964 3.679723 11 12 13 14 15 11 H 0.000000 12 H 2.881199 0.000000 13 H 4.824307 3.820175 0.000000 14 H 4.501016 2.725107 1.801204 0.000000 15 H 3.655775 3.241656 3.023057 2.229415 0.000000 16 H 4.248306 4.394418 2.460651 2.862564 1.802561 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 0.985655 1.226544 -0.203289 2 6 0 1.376558 0.040910 0.393272 3 6 0 1.042329 -1.192329 -0.144442 4 6 0 -0.978260 -1.195838 -0.220354 5 6 0 -1.407985 -0.043441 0.443347 6 6 0 -1.045429 1.158781 -0.156033 7 1 0 1.182285 2.137286 0.334862 8 1 0 1.680787 0.082306 1.432010 9 1 0 -1.589855 -0.088261 1.504486 10 1 0 -1.135675 1.228525 -1.224555 11 1 0 -1.236856 2.081677 0.361106 12 1 0 1.018886 1.343571 -1.272336 13 1 0 1.261093 -2.043948 0.476889 14 1 0 1.190529 -1.374997 -1.193998 15 1 0 -1.027198 -1.170660 -1.295105 16 1 0 -1.181201 -2.163270 0.201636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974129 3.9182661 2.4654578 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 230.9419494252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989743 -0.000078 0.004231 -0.142798 Ang= -16.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.597010757 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011235085 -0.004222825 -0.003251419 2 6 -0.003997946 -0.010082847 -0.007748562 3 6 -0.009291605 0.005542323 -0.000418064 4 6 0.002349793 0.006760553 0.008656069 5 6 0.000801902 -0.002879706 -0.018132424 6 6 0.004224406 -0.001011681 0.019607716 7 1 0.000579467 -0.001258737 -0.002046989 8 1 0.008434891 0.002545304 0.004388666 9 1 0.000915126 -0.001933640 -0.002029773 10 1 -0.001305688 0.000114242 -0.001012685 11 1 0.002623321 -0.000011837 0.001277905 12 1 0.000199662 0.004220149 0.000747380 13 1 0.001823412 0.002057064 -0.003421448 14 1 0.004551211 -0.001248066 0.003628382 15 1 -0.001333346 0.000931075 -0.001070830 16 1 0.000660479 0.000478629 0.000826077 ------------------------------------------------------------------- Cartesian Forces: Max 0.019607716 RMS 0.005623516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012033544 RMS 0.002785365 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 --- -0.18977 0.00348 0.01215 0.01390 0.02029 Eigenvalues --- 0.02325 0.02466 0.02594 0.02860 0.02912 Eigenvalues --- 0.02997 0.03877 0.04736 0.05454 0.05682 Eigenvalues --- 0.05768 0.05999 0.06491 0.06728 0.07024 Eigenvalues --- 0.07233 0.07958 0.09052 0.11860 0.13837 Eigenvalues --- 0.14541 0.18728 0.29753 0.35263 0.36042 Eigenvalues --- 0.37920 0.38154 0.38230 0.38498 0.38583 Eigenvalues --- 0.38790 0.38889 0.38943 0.39683 0.40744 Eigenvalues --- 0.46168 0.615601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.61116 -0.53675 -0.24319 0.21927 -0.21770 R13 D17 D35 D4 D42 1 0.18791 0.11484 -0.10649 0.10420 -0.10087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06527 0.21927 -0.00558 -0.18977 2 R2 -0.58246 -0.53675 -0.00106 0.00348 3 R3 0.00415 -0.00291 -0.00080 0.01215 4 R4 0.00344 -0.00368 0.00049 0.01390 5 R5 -0.06662 -0.24319 0.00044 0.02029 6 R6 0.00005 0.00123 -0.00073 0.02325 7 R7 0.57692 0.61116 -0.00120 0.02466 8 R8 -0.00419 0.00061 -0.00021 0.02594 9 R9 -0.00350 0.00284 0.00023 0.02860 10 R10 -0.06193 -0.21770 0.00113 0.02912 11 R11 -0.00349 0.00330 -0.00154 0.02997 12 R12 -0.00421 0.00069 -0.00083 0.03877 13 R13 0.06296 0.18791 -0.00680 0.04736 14 R14 0.00000 0.00209 0.00138 0.05454 15 R15 0.00343 -0.00313 0.00064 0.05682 16 R16 0.00414 -0.00261 -0.00020 0.05768 17 A1 0.10973 0.09881 -0.00108 0.05999 18 A2 -0.05037 -0.03039 -0.00027 0.06491 19 A3 -0.02251 -0.03820 0.00266 0.06728 20 A4 0.05057 -0.00520 -0.00270 0.07024 21 A5 0.00378 0.02338 -0.00525 0.07233 22 A6 -0.02070 0.00095 -0.00179 0.07958 23 A7 0.00398 0.00074 -0.00181 0.09052 24 A8 -0.01201 -0.00387 -0.00007 0.11860 25 A9 0.00768 -0.00342 0.00068 0.13837 26 A10 -0.10821 -0.08586 0.00669 0.14541 27 A11 0.05165 0.04738 0.00880 0.18728 28 A12 0.03142 0.03921 0.00189 0.29753 29 A13 -0.05158 -0.02770 0.00468 0.35263 30 A14 -0.00801 -0.01699 0.00233 0.36042 31 A15 0.02543 -0.00280 -0.00038 0.37920 32 A16 -0.10483 -0.09429 -0.00019 0.38154 33 A17 -0.01486 -0.01104 -0.00008 0.38230 34 A18 -0.04551 -0.00890 -0.00207 0.38498 35 A19 0.02861 0.03299 0.00044 0.38583 36 A20 0.05113 0.04317 -0.00153 0.38790 37 A21 0.02368 -0.00551 -0.00098 0.38889 38 A22 -0.00492 0.00722 0.00032 0.38943 39 A23 0.01197 0.00416 0.00109 0.39683 40 A24 -0.00780 -0.01580 0.00607 0.40744 41 A25 0.10851 0.08103 0.00976 0.46168 42 A26 0.01219 0.02926 0.01581 0.61560 43 A27 0.04415 -0.00265 0.000001000.00000 44 A28 -0.02994 -0.03436 0.000001000.00000 45 A29 -0.04706 -0.02772 0.000001000.00000 46 A30 -0.02183 -0.00164 0.000001000.00000 47 D1 0.05103 0.03686 0.000001000.00000 48 D2 0.05097 0.06059 0.000001000.00000 49 D3 0.16033 0.08047 0.000001000.00000 50 D4 0.16027 0.10420 0.000001000.00000 51 D5 -0.01819 -0.04299 0.000001000.00000 52 D6 -0.01825 -0.01927 0.000001000.00000 53 D7 -0.00421 -0.00077 0.000001000.00000 54 D8 -0.00402 0.00430 0.000001000.00000 55 D9 0.00957 0.00030 0.000001000.00000 56 D10 -0.01375 -0.00434 0.000001000.00000 57 D11 -0.01356 0.00072 0.000001000.00000 58 D12 0.00003 -0.00328 0.000001000.00000 59 D13 -0.00130 -0.01036 0.000001000.00000 60 D14 -0.00111 -0.00530 0.000001000.00000 61 D15 0.01248 -0.00930 0.000001000.00000 62 D16 0.05916 0.05049 0.000001000.00000 63 D17 0.16434 0.11484 0.000001000.00000 64 D18 -0.00938 -0.01074 0.000001000.00000 65 D19 0.05575 0.02650 0.000001000.00000 66 D20 0.16093 0.09084 0.000001000.00000 67 D21 -0.01279 -0.03474 0.000001000.00000 68 D22 0.00030 0.01136 0.000001000.00000 69 D23 -0.00226 0.01776 0.000001000.00000 70 D24 0.01062 0.00790 0.000001000.00000 71 D25 -0.01148 0.01512 0.000001000.00000 72 D26 -0.01404 0.02153 0.000001000.00000 73 D27 -0.00117 0.01167 0.000001000.00000 74 D28 0.00125 0.00082 0.000001000.00000 75 D29 -0.00131 0.00723 0.000001000.00000 76 D30 0.01156 -0.00264 0.000001000.00000 77 D31 -0.05902 -0.04903 0.000001000.00000 78 D32 -0.05509 -0.03494 0.000001000.00000 79 D33 0.00739 0.00478 0.000001000.00000 80 D34 0.01132 0.01887 0.000001000.00000 81 D35 -0.16683 -0.10649 0.000001000.00000 82 D36 -0.16291 -0.09240 0.000001000.00000 83 D37 -0.05568 -0.05228 0.000001000.00000 84 D38 0.01207 0.01741 0.000001000.00000 85 D39 -0.16441 -0.09222 0.000001000.00000 86 D40 -0.05418 -0.06094 0.000001000.00000 87 D41 0.01358 0.00875 0.000001000.00000 88 D42 -0.16290 -0.10087 0.000001000.00000 RFO step: Lambda0=1.641751744D-04 Lambda=-3.54378649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03218359 RMS(Int)= 0.00115416 Iteration 2 RMS(Cart)= 0.00108964 RMS(Int)= 0.00054928 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00054928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61467 -0.00136 0.00000 0.01088 0.01033 2.62500 R2 3.84137 0.01011 0.00000 0.02193 0.02214 3.86350 R3 2.03330 -0.00002 0.00000 -0.00144 -0.00144 2.03186 R4 2.03324 -0.00124 0.00000 -0.00237 -0.00237 2.03087 R5 2.61966 0.00667 0.00000 0.00968 0.00907 2.62872 R6 2.04688 -0.00527 0.00000 -0.00543 -0.00543 2.04145 R7 3.82106 0.00220 0.00000 0.02307 0.02288 3.84394 R8 2.03457 0.00015 0.00000 -0.00028 -0.00028 2.03428 R9 2.03257 -0.00034 0.00000 -0.00224 -0.00224 2.03033 R10 2.64101 -0.00105 0.00000 -0.02073 -0.02026 2.62075 R11 2.03365 -0.00038 0.00000 -0.00017 -0.00017 2.03347 R12 2.03107 0.00050 0.00000 -0.00195 -0.00195 2.02911 R13 2.62940 -0.00251 0.00000 -0.00996 -0.00929 2.62011 R14 2.03626 -0.00246 0.00000 0.00055 0.00055 2.03681 R15 2.03069 -0.00039 0.00000 0.00073 0.00073 2.03141 R16 2.03162 0.00041 0.00000 -0.00079 -0.00079 2.03084 A1 1.81697 -0.00129 0.00000 0.01039 0.00994 1.82692 A2 2.04658 0.00058 0.00000 0.01352 0.01333 2.05992 A3 2.10932 -0.00091 0.00000 -0.02214 -0.02181 2.08751 A4 1.77132 0.00163 0.00000 -0.01432 -0.01417 1.75715 A5 1.62841 -0.00061 0.00000 0.00833 0.00862 1.63703 A6 1.98148 0.00052 0.00000 0.00518 0.00518 1.98666 A7 2.12581 0.00669 0.00000 0.00927 0.00952 2.13533 A8 2.04888 -0.00278 0.00000 0.00114 0.00082 2.04970 A9 2.06428 -0.00456 0.00000 -0.01576 -0.01590 2.04837 A10 1.83075 -0.00072 0.00000 -0.00045 -0.00074 1.83001 A11 2.01622 0.00129 0.00000 0.01590 0.01507 2.03129 A12 2.09020 0.00113 0.00000 0.03210 0.03178 2.12198 A13 1.79604 0.00044 0.00000 -0.02476 -0.02417 1.77186 A14 1.67173 -0.00306 0.00000 -0.04935 -0.04924 1.62249 A15 1.98318 -0.00032 0.00000 -0.00140 -0.00321 1.97998 A16 1.86294 -0.00294 0.00000 -0.04601 -0.04458 1.81836 A17 1.65379 0.00001 0.00000 -0.00437 -0.00422 1.64957 A18 1.74722 0.00163 0.00000 -0.02905 -0.02890 1.71831 A19 2.02751 -0.00027 0.00000 0.01561 0.01412 2.04163 A20 2.09173 0.00159 0.00000 0.03743 0.03600 2.12774 A21 1.98732 -0.00055 0.00000 -0.00463 -0.00557 1.98175 A22 2.01282 0.01203 0.00000 0.06612 0.06558 2.07839 A23 2.07747 -0.00403 0.00000 -0.01916 -0.01946 2.05800 A24 2.09917 -0.00675 0.00000 -0.02479 -0.02528 2.07389 A25 1.87462 -0.00463 0.00000 -0.05718 -0.05580 1.81882 A26 1.62946 0.00031 0.00000 0.03706 0.03662 1.66608 A27 1.73197 0.00357 0.00000 0.01863 0.01793 1.74990 A28 2.05164 -0.00106 0.00000 -0.01052 -0.01049 2.04116 A29 2.08072 0.00205 0.00000 0.01744 0.01767 2.09839 A30 1.99066 -0.00052 0.00000 -0.00437 -0.00481 1.98585 D1 1.07799 -0.00232 0.00000 0.00700 0.00682 1.08481 D2 -1.74293 0.00085 0.00000 0.02880 0.02895 -1.71398 D3 3.01761 -0.00090 0.00000 0.00263 0.00236 3.01997 D4 0.19668 0.00227 0.00000 0.02443 0.02449 0.22117 D5 -0.71388 -0.00036 0.00000 -0.00152 -0.00160 -0.71548 D6 2.74838 0.00281 0.00000 0.02028 0.02053 2.76891 D7 -0.00699 -0.00180 0.00000 -0.03193 -0.03274 -0.03972 D8 -2.10598 0.00038 0.00000 -0.02097 -0.02104 -2.12703 D9 2.16938 0.00035 0.00000 -0.02679 -0.02736 2.14201 D10 -2.13993 -0.00262 0.00000 -0.04493 -0.04533 -2.18527 D11 2.04425 -0.00044 0.00000 -0.03397 -0.03364 2.01061 D12 0.03643 -0.00047 0.00000 -0.03979 -0.03996 -0.00353 D13 2.13923 -0.00326 0.00000 -0.05012 -0.05052 2.08871 D14 0.04023 -0.00108 0.00000 -0.03915 -0.03883 0.00140 D15 -1.96759 -0.00111 0.00000 -0.04497 -0.04515 -2.01274 D16 -1.01627 0.00160 0.00000 0.01999 0.02068 -0.99559 D17 -2.98019 0.00090 0.00000 0.04251 0.04319 -2.93700 D18 0.83018 -0.00215 0.00000 -0.02706 -0.02725 0.80293 D19 1.80195 -0.00126 0.00000 0.00103 0.00150 1.80345 D20 -0.16197 -0.00196 0.00000 0.02355 0.02401 -0.13796 D21 -2.63479 -0.00501 0.00000 -0.04602 -0.04642 -2.68121 D22 -0.12991 0.00171 0.00000 -0.01406 -0.01304 -0.14295 D23 1.94968 0.00065 0.00000 -0.01106 -0.01054 1.93914 D24 -2.32131 0.00038 0.00000 -0.02198 -0.02195 -2.34326 D25 1.98576 0.00304 0.00000 -0.00759 -0.00726 1.97851 D26 -2.21783 0.00198 0.00000 -0.00458 -0.00476 -2.22259 D27 -0.20563 0.00171 0.00000 -0.01551 -0.01618 -0.22181 D28 -2.27493 0.00187 0.00000 -0.02958 -0.02867 -2.30360 D29 -0.19534 0.00081 0.00000 -0.02658 -0.02617 -0.22151 D30 1.81686 0.00054 0.00000 -0.03750 -0.03759 1.77927 D31 1.13052 0.00032 0.00000 0.06320 0.06395 1.19447 D32 -1.56125 -0.00085 0.00000 0.01916 0.01931 -1.54194 D33 -0.68700 0.00213 0.00000 0.08845 0.08913 -0.59787 D34 2.90442 0.00097 0.00000 0.04442 0.04449 2.94891 D35 3.09530 0.00112 0.00000 0.01269 0.01261 3.10791 D36 0.40354 -0.00005 0.00000 -0.03134 -0.03203 0.37151 D37 -1.06384 0.00004 0.00000 -0.03548 -0.03635 -1.10019 D38 0.74198 -0.00289 0.00000 -0.03018 -0.03019 0.71179 D39 -3.01153 -0.00228 0.00000 -0.02748 -0.02799 -3.03953 D40 1.62191 0.00206 0.00000 0.01112 0.01060 1.63251 D41 -2.85545 -0.00087 0.00000 0.01641 0.01676 -2.83869 D42 -0.32578 -0.00026 0.00000 0.01911 0.01896 -0.30682 Item Value Threshold Converged? Maximum Force 0.012034 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.125885 0.001800 NO RMS Displacement 0.032361 0.001200 NO Predicted change in Energy=-1.795054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555338 -2.697711 -0.027104 2 6 0 -1.345299 -1.558738 -0.118088 3 6 0 -0.832545 -0.326813 -0.511147 4 6 0 0.668463 0.057656 0.806736 5 6 0 0.547856 -0.942095 1.760294 6 6 0 0.834453 -2.251108 1.404298 7 1 0 -0.994728 -3.585121 0.391851 8 1 0 -2.281320 -1.557736 0.421252 9 1 0 -0.103793 -0.762668 2.599869 10 1 0 1.688280 -2.407764 0.770250 11 1 0 0.657859 -3.051786 2.099028 12 1 0 0.182289 -2.894064 -0.783617 13 1 0 -1.471961 0.526556 -0.363668 14 1 0 -0.184142 -0.233038 -1.362691 15 1 0 1.452022 -0.054944 0.077848 16 1 0 0.428987 1.081491 1.024399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389091 0.000000 3 C 2.435631 1.391061 0.000000 4 C 3.128103 2.742858 2.034124 0.000000 5 C 2.737519 2.737262 2.728282 1.386839 0.000000 6 C 2.044477 2.747428 3.186021 2.390612 1.386501 7 H 1.075213 2.118765 3.385008 4.025936 3.352280 8 H 2.116502 1.080289 2.117425 3.385161 3.190029 9 H 3.293823 3.092306 3.224821 2.117696 1.077834 10 H 2.398680 3.273010 3.510968 2.668268 2.104504 11 H 2.473389 3.340275 4.057067 3.367308 2.139541 12 H 1.074691 2.135310 2.773969 3.387955 3.227274 13 H 3.368882 2.103522 1.076495 2.484176 3.278385 14 H 2.827754 2.157499 1.074405 2.349011 3.285060 15 H 3.320351 3.181949 2.374885 1.076067 2.105987 16 H 4.044369 3.379967 2.435711 1.073761 2.156518 6 7 8 9 10 6 C 0.000000 7 H 2.480029 0.000000 8 H 3.339939 2.401348 0.000000 9 H 2.127240 3.692607 3.181215 0.000000 10 H 1.074978 2.954300 4.074564 3.043907 0.000000 11 H 1.074672 2.435147 3.699445 2.463943 1.800606 12 H 2.371852 1.801292 3.050713 4.009073 2.217881 13 H 4.020034 4.207665 2.369690 3.509492 4.459050 14 H 3.573006 3.869357 3.055394 3.998605 3.575589 15 H 2.638940 4.306662 4.039079 3.046641 2.463941 16 H 3.378601 4.919791 3.830805 2.483320 3.718240 11 12 13 14 15 11 H 0.000000 12 H 2.925864 0.000000 13 H 4.837927 3.822765 0.000000 14 H 4.542885 2.747845 1.798196 0.000000 15 H 3.700937 3.227220 3.013761 2.187214 0.000000 16 H 4.276820 4.374336 2.418323 2.793227 1.798345 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 0.794129 1.353703 -0.220414 2 6 0 1.360253 0.235176 0.377896 3 6 0 1.201738 -1.046223 -0.139735 4 6 0 -0.810753 -1.331325 -0.218825 5 6 0 -1.336002 -0.232199 0.444016 6 6 0 -1.221506 1.022254 -0.135314 7 1 0 0.863553 2.293332 0.297620 8 1 0 1.652344 0.319308 1.414539 9 1 0 -1.466174 -0.301607 1.511707 10 1 0 -1.380388 1.085093 -1.196627 11 1 0 -1.536909 1.897487 0.402654 12 1 0 0.805845 1.446298 -1.291045 13 1 0 1.509370 -1.859810 0.494519 14 1 0 1.327812 -1.249517 -1.187172 15 1 0 -0.855647 -1.320358 -1.293899 16 1 0 -0.846955 -2.318539 0.201963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5326616 3.9661572 2.4608038 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 230.8637099192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997511 0.001333 -0.006432 -0.070209 Ang= 8.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724607. 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) = -231.598390135 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009167097 0.000548643 -0.004453016 2 6 -0.001899714 -0.004731197 -0.010555286 3 6 -0.009936131 -0.001026153 0.000671417 4 6 0.004081432 0.000798455 0.002415321 5 6 0.004535433 0.003921092 0.002235239 6 6 0.003838167 0.002393887 0.006930687 7 1 -0.000622367 -0.000798000 -0.002232375 8 1 0.006221225 0.001642361 0.004671034 9 1 0.000129117 -0.001246873 -0.001567907 10 1 -0.002095103 -0.001654531 -0.003132135 11 1 0.000557724 0.001740119 0.001946690 12 1 0.001954877 0.002477435 0.000899683 13 1 -0.000320484 0.000243286 -0.004051551 14 1 0.002405901 -0.003954827 0.001582991 15 1 -0.000107542 0.000323888 -0.000061321 16 1 0.000424562 -0.000677588 0.004700529 ------------------------------------------------------------------- Cartesian Forces: Max 0.010555286 RMS 0.003668075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009513537 RMS 0.002104813 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 --- -0.19051 -0.00755 0.01190 0.01850 0.02064 Eigenvalues --- 0.02347 0.02458 0.02612 0.02869 0.02971 Eigenvalues --- 0.03207 0.04066 0.04778 0.05444 0.05715 Eigenvalues --- 0.05791 0.06003 0.06499 0.06712 0.07025 Eigenvalues --- 0.07685 0.08119 0.09111 0.12117 0.14026 Eigenvalues --- 0.15286 0.19584 0.29851 0.35262 0.36040 Eigenvalues --- 0.37921 0.38154 0.38231 0.38519 0.38602 Eigenvalues --- 0.38791 0.38895 0.38943 0.39808 0.40819 Eigenvalues --- 0.46143 0.617321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61829 -0.52709 -0.24419 -0.21961 0.21713 R13 D17 D4 D35 A1 1 0.18794 0.11699 0.10617 -0.10584 0.10146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06621 0.21713 0.00094 -0.19051 2 R2 -0.58039 -0.52709 -0.00323 -0.00755 3 R3 0.00417 -0.00298 -0.00042 0.01190 4 R4 0.00346 -0.00355 -0.00147 0.01850 5 R5 -0.06661 -0.24419 -0.00057 0.02064 6 R6 0.00001 0.00011 0.00016 0.02347 7 R7 0.57920 0.61829 -0.00045 0.02458 8 R8 -0.00417 0.00043 -0.00028 0.02612 9 R9 -0.00347 0.00265 0.00078 0.02869 10 R10 -0.06161 -0.21961 -0.00062 0.02971 11 R11 -0.00347 0.00316 -0.00148 0.03207 12 R12 -0.00418 0.00074 0.00153 0.04066 13 R13 0.06258 0.18794 0.00023 0.04778 14 R14 0.00000 0.00204 0.00052 0.05444 15 R15 0.00346 -0.00294 -0.00038 0.05715 16 R16 0.00417 -0.00273 -0.00012 0.05791 17 A1 0.11050 0.10146 -0.00030 0.06003 18 A2 -0.05146 -0.03032 0.00131 0.06499 19 A3 -0.02288 -0.03968 -0.00045 0.06712 20 A4 0.05044 -0.00628 -0.00072 0.07025 21 A5 0.00419 0.02246 -0.00150 0.07685 22 A6 -0.02091 0.00162 0.00157 0.08119 23 A7 0.00575 0.00182 0.00032 0.09111 24 A8 -0.01198 -0.00391 0.00074 0.12117 25 A9 0.00621 -0.00499 0.00265 0.14026 26 A10 -0.10920 -0.08558 -0.00476 0.15286 27 A11 0.04835 0.04601 -0.00571 0.19584 28 A12 0.02607 0.03505 -0.00022 0.29851 29 A13 -0.05126 -0.02725 0.00338 0.35262 30 A14 -0.00392 -0.01773 0.00006 0.36040 31 A15 0.02053 -0.00649 -0.00021 0.37921 32 A16 -0.10598 -0.09641 -0.00003 0.38154 33 A17 -0.01222 -0.01120 -0.00006 0.38231 34 A18 -0.04327 -0.00546 0.00076 0.38519 35 A19 0.02452 0.03039 -0.00104 0.38602 36 A20 0.04466 0.03868 0.00026 0.38791 37 A21 0.01977 -0.00733 0.00055 0.38895 38 A22 -0.00620 0.00479 0.00035 0.38943 39 A23 0.01349 0.00789 0.00244 0.39808 40 A24 -0.00754 -0.01532 -0.00252 0.40819 41 A25 0.10527 0.08042 0.00190 0.46143 42 A26 0.01372 0.02655 0.01642 0.61732 43 A27 0.04483 -0.00176 0.000001000.00000 44 A28 -0.03039 -0.03347 0.000001000.00000 45 A29 -0.04433 -0.02734 0.000001000.00000 46 A30 -0.02282 -0.00120 0.000001000.00000 47 D1 0.05081 0.03602 0.000001000.00000 48 D2 0.04985 0.06062 0.000001000.00000 49 D3 0.16205 0.08156 0.000001000.00000 50 D4 0.16108 0.10617 0.000001000.00000 51 D5 -0.01634 -0.04081 0.000001000.00000 52 D6 -0.01731 -0.01621 0.000001000.00000 53 D7 -0.00533 -0.00519 0.000001000.00000 54 D8 -0.00449 0.00079 0.000001000.00000 55 D9 0.00714 -0.00416 0.000001000.00000 56 D10 -0.01386 -0.00892 0.000001000.00000 57 D11 -0.01303 -0.00294 0.000001000.00000 58 D12 -0.00139 -0.00789 0.000001000.00000 59 D13 -0.00147 -0.01496 0.000001000.00000 60 D14 -0.00063 -0.00898 0.000001000.00000 61 D15 0.01100 -0.01392 0.000001000.00000 62 D16 0.05500 0.05150 0.000001000.00000 63 D17 0.16353 0.11699 0.000001000.00000 64 D18 -0.01469 -0.01530 0.000001000.00000 65 D19 0.05260 0.02712 0.000001000.00000 66 D20 0.16113 0.09261 0.000001000.00000 67 D21 -0.01710 -0.03969 0.000001000.00000 68 D22 0.00211 0.00804 0.000001000.00000 69 D23 -0.00067 0.01403 0.000001000.00000 70 D24 0.01041 0.00345 0.000001000.00000 71 D25 -0.01050 0.01281 0.000001000.00000 72 D26 -0.01327 0.01880 0.000001000.00000 73 D27 -0.00219 0.00822 0.000001000.00000 74 D28 0.00199 -0.00239 0.000001000.00000 75 D29 -0.00078 0.00360 0.000001000.00000 76 D30 0.01029 -0.00698 0.000001000.00000 77 D31 -0.05527 -0.04542 0.000001000.00000 78 D32 -0.05290 -0.03485 0.000001000.00000 79 D33 0.01134 0.01226 0.000001000.00000 80 D34 0.01371 0.02283 0.000001000.00000 81 D35 -0.16821 -0.10584 0.000001000.00000 82 D36 -0.16583 -0.09528 0.000001000.00000 83 D37 -0.05649 -0.05185 0.000001000.00000 84 D38 0.00973 0.01384 0.000001000.00000 85 D39 -0.16700 -0.09416 0.000001000.00000 86 D40 -0.05400 -0.05706 0.000001000.00000 87 D41 0.01223 0.00863 0.000001000.00000 88 D42 -0.16450 -0.09937 0.000001000.00000 RFO step: Lambda0=4.654021645D-06 Lambda=-8.90446431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.09248154 RMS(Int)= 0.00424435 Iteration 2 RMS(Cart)= 0.00505093 RMS(Int)= 0.00147205 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00147204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62500 -0.00507 0.00000 -0.04017 -0.03921 2.58579 R2 3.86350 0.00879 0.00000 0.13565 0.13524 3.99874 R3 2.03186 0.00004 0.00000 -0.00245 -0.00245 2.02941 R4 2.03087 0.00026 0.00000 0.00239 0.00239 2.03326 R5 2.62872 -0.00305 0.00000 0.00460 0.00356 2.63228 R6 2.04145 -0.00306 0.00000 -0.01264 -0.01264 2.02881 R7 3.84394 0.00951 0.00000 0.13592 0.13587 3.97981 R8 2.03428 -0.00017 0.00000 -0.00209 -0.00209 2.03219 R9 2.03033 -0.00015 0.00000 -0.00339 -0.00339 2.02694 R10 2.62075 -0.00270 0.00000 -0.01731 -0.01572 2.60503 R11 2.03347 -0.00007 0.00000 -0.00131 -0.00131 2.03217 R12 2.02911 0.00021 0.00000 0.00020 0.00020 2.02931 R13 2.62011 -0.00059 0.00000 0.01485 0.01407 2.63418 R14 2.03681 -0.00151 0.00000 0.00534 0.00534 2.04215 R15 2.03141 0.00042 0.00000 -0.00260 -0.00260 2.02882 R16 2.03084 -0.00013 0.00000 0.00006 0.00006 2.03090 A1 1.82692 0.00034 0.00000 -0.04800 -0.04996 1.77696 A2 2.05992 -0.00033 0.00000 0.05132 0.04875 2.10867 A3 2.08751 -0.00013 0.00000 -0.04274 -0.04087 2.04664 A4 1.75715 0.00159 0.00000 -0.05649 -0.05262 1.70453 A5 1.63703 -0.00189 0.00000 0.06935 0.06816 1.70519 A6 1.98666 0.00045 0.00000 0.01154 0.01237 1.99903 A7 2.13533 0.00060 0.00000 -0.01944 -0.02119 2.11415 A8 2.04970 -0.00051 0.00000 -0.00061 0.00071 2.05040 A9 2.04837 -0.00076 0.00000 0.01504 0.01498 2.06335 A10 1.83001 0.00136 0.00000 0.00532 -0.00015 1.82986 A11 2.03129 0.00065 0.00000 0.00687 0.00829 2.03957 A12 2.12198 -0.00204 0.00000 0.00668 0.00608 2.12807 A13 1.77186 0.00113 0.00000 -0.00279 -0.00165 1.77021 A14 1.62249 -0.00132 0.00000 -0.04651 -0.04362 1.57887 A15 1.97998 0.00068 0.00000 0.01113 0.01019 1.99017 A16 1.81836 0.00053 0.00000 -0.03164 -0.03346 1.78491 A17 1.64957 -0.00163 0.00000 -0.01410 -0.01578 1.63379 A18 1.71831 0.00337 0.00000 0.03473 0.03667 1.75498 A19 2.04163 0.00021 0.00000 -0.02442 -0.02428 2.01735 A20 2.12774 -0.00246 0.00000 0.00292 0.00283 2.13056 A21 1.98175 0.00105 0.00000 0.02848 0.02850 2.01025 A22 2.07839 -0.00098 0.00000 -0.05126 -0.05323 2.02516 A23 2.05800 0.00139 0.00000 0.04036 0.04124 2.09924 A24 2.07389 -0.00083 0.00000 0.03053 0.03039 2.10428 A25 1.81882 0.00187 0.00000 0.03032 0.02568 1.84449 A26 1.66608 -0.00417 0.00000 -0.12063 -0.11776 1.54832 A27 1.74990 0.00175 0.00000 0.02189 0.02363 1.77353 A28 2.04116 0.00126 0.00000 0.04805 0.04725 2.08841 A29 2.09839 -0.00167 0.00000 -0.02417 -0.02324 2.07515 A30 1.98585 0.00063 0.00000 0.01305 0.01194 1.99780 D1 1.08481 -0.00188 0.00000 0.09721 0.09481 1.17962 D2 -1.71398 0.00053 0.00000 0.11074 0.10932 -1.60467 D3 3.01997 0.00014 0.00000 0.02030 0.01776 3.03773 D4 0.22117 0.00255 0.00000 0.03384 0.03227 0.25344 D5 -0.71548 0.00025 0.00000 0.06083 0.05945 -0.65604 D6 2.76891 0.00267 0.00000 0.07437 0.07396 2.84286 D7 -0.03972 0.00011 0.00000 -0.12359 -0.12398 -0.16370 D8 -2.12703 -0.00027 0.00000 -0.14065 -0.14005 -2.26708 D9 2.14201 -0.00023 0.00000 -0.12869 -0.12826 2.01375 D10 -2.18527 -0.00035 0.00000 -0.13691 -0.13909 -2.32436 D11 2.01061 -0.00072 0.00000 -0.15398 -0.15516 1.85545 D12 -0.00353 -0.00068 0.00000 -0.14202 -0.14337 -0.14691 D13 2.08871 -0.00062 0.00000 -0.15627 -0.15740 1.93131 D14 0.00140 -0.00099 0.00000 -0.17334 -0.17347 -0.17207 D15 -2.01274 -0.00095 0.00000 -0.16138 -0.16168 -2.17442 D16 -0.99559 0.00122 0.00000 0.00471 0.00409 -0.99151 D17 -2.93700 -0.00132 0.00000 0.00143 0.00221 -2.93479 D18 0.80293 -0.00033 0.00000 -0.04674 -0.04775 0.75518 D19 1.80345 -0.00115 0.00000 -0.01171 -0.01323 1.79021 D20 -0.13796 -0.00369 0.00000 -0.01498 -0.01511 -0.15307 D21 -2.68121 -0.00270 0.00000 -0.06316 -0.06507 -2.74628 D22 -0.14295 -0.00086 0.00000 -0.13773 -0.13867 -0.28161 D23 1.93914 -0.00105 0.00000 -0.17561 -0.17585 1.76329 D24 -2.34326 0.00022 0.00000 -0.14391 -0.14424 -2.48751 D25 1.97851 0.00090 0.00000 -0.12918 -0.13025 1.84826 D26 -2.22259 0.00071 0.00000 -0.16706 -0.16743 -2.39002 D27 -0.22181 0.00198 0.00000 -0.13536 -0.13583 -0.35764 D28 -2.30360 0.00145 0.00000 -0.12965 -0.13032 -2.43392 D29 -0.22151 0.00126 0.00000 -0.16753 -0.16750 -0.38901 D30 1.77927 0.00253 0.00000 -0.13583 -0.13589 1.64337 D31 1.19447 -0.00305 0.00000 0.07118 0.06901 1.26348 D32 -1.54194 -0.00173 0.00000 0.01187 0.01046 -1.53147 D33 -0.59787 -0.00151 0.00000 0.11528 0.11409 -0.48377 D34 2.94891 -0.00018 0.00000 0.05597 0.05555 3.00446 D35 3.10791 0.00044 0.00000 0.09316 0.09188 -3.08339 D36 0.37151 0.00177 0.00000 0.03385 0.03334 0.40484 D37 -1.10019 0.00213 0.00000 0.02958 0.02942 -1.07077 D38 0.71179 -0.00123 0.00000 -0.07722 -0.07837 0.63341 D39 -3.03953 -0.00059 0.00000 -0.00790 -0.00685 -3.04637 D40 1.63251 0.00131 0.00000 0.09148 0.09059 1.72311 D41 -2.83869 -0.00205 0.00000 -0.01532 -0.01720 -2.85589 D42 -0.30682 -0.00142 0.00000 0.05400 0.05433 -0.25250 Item Value Threshold Converged? Maximum Force 0.009514 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.313241 0.001800 NO RMS Displacement 0.092783 0.001200 NO Predicted change in Energy=-5.015428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533959 -2.690453 -0.111495 2 6 0 -1.359415 -1.599175 -0.120930 3 6 0 -0.888967 -0.343583 -0.498371 4 6 0 0.723702 0.041119 0.800336 5 6 0 0.524039 -0.888375 1.798585 6 6 0 0.796183 -2.213842 1.463687 7 1 0 -0.874784 -3.634821 0.269689 8 1 0 -2.253778 -1.649399 0.470858 9 1 0 -0.107824 -0.653577 2.643243 10 1 0 1.615555 -2.438443 0.807327 11 1 0 0.572600 -2.986108 2.176852 12 1 0 0.195499 -2.763507 -0.899042 13 1 0 -1.529823 0.496135 -0.296786 14 1 0 -0.248013 -0.209799 -1.347942 15 1 0 1.465319 -0.218082 0.065997 16 1 0 0.594747 1.094027 0.967502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368340 0.000000 3 C 2.404891 1.392944 0.000000 4 C 3.142393 2.806897 2.106025 0.000000 5 C 2.831122 2.781577 2.751253 1.378522 0.000000 6 C 2.116042 2.745074 3.191751 2.351624 1.393945 7 H 1.073916 2.128687 3.379699 4.043424 3.440523 8 H 2.093013 1.073601 2.123033 3.439738 3.171479 9 H 3.452396 3.178253 3.252080 2.137836 1.080661 10 H 2.351203 3.227458 3.516521 2.635085 2.139325 11 H 2.558988 3.306973 4.034345 3.328923 2.132119 12 H 1.075953 2.092579 2.681909 3.321567 3.301704 13 H 3.343713 2.109570 1.075388 2.547370 3.244348 14 H 2.786433 2.161282 1.072609 2.371137 3.310160 15 H 3.184530 3.149838 2.424237 1.075376 2.082585 16 H 4.093959 3.500967 2.533163 1.073867 2.150725 6 7 8 9 10 6 C 0.000000 7 H 2.497387 0.000000 8 H 3.256772 2.425694 0.000000 9 H 2.154765 3.887133 3.211859 0.000000 10 H 1.073603 2.814634 3.963274 3.086482 0.000000 11 H 1.074704 2.480528 3.561688 2.474106 1.806458 12 H 2.499088 1.808488 3.019407 4.134198 2.243641 13 H 3.981651 4.220754 2.390963 3.462324 4.441195 14 H 3.607186 3.839316 3.066525 4.018228 3.617309 15 H 2.526725 4.146285 4.005528 3.050677 2.345665 16 H 3.350937 5.000847 3.985867 2.521078 3.680496 11 12 13 14 15 11 H 0.000000 12 H 3.106908 0.000000 13 H 4.760786 3.736939 0.000000 14 H 4.561301 2.630520 1.801752 0.000000 15 H 3.593692 3.003819 3.100418 2.221440 0.000000 16 H 4.255646 4.303947 2.543560 2.787739 1.814453 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 1.120112 1.118426 -0.272216 2 6 0 1.389322 -0.036692 0.410121 3 6 0 0.972604 -1.273878 -0.075689 4 6 0 -1.113761 -1.091508 -0.297421 5 6 0 -1.391099 0.030909 0.453303 6 6 0 -0.984286 1.247548 -0.092020 7 1 0 1.359109 2.075973 0.151198 8 1 0 1.617733 0.047377 1.455769 9 1 0 -1.591937 -0.057288 1.511468 10 1 0 -1.041563 1.399682 -1.153245 11 1 0 -1.096919 2.142270 0.492594 12 1 0 1.170727 1.079627 -1.346278 13 1 0 1.043035 -2.109150 0.597972 14 1 0 1.068232 -1.538325 -1.110780 15 1 0 -1.055644 -0.936808 -1.360024 16 1 0 -1.430131 -2.072183 0.004865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105073 3.7876930 2.4395256 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 229.9669688033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993809 -0.001349 0.008566 0.110762 Ang= -12.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. 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) = -231.597056651 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.000401424 -0.009824162 -0.003305456 2 6 -0.001607114 0.010091743 -0.006641541 3 6 -0.007375264 0.002583226 0.005161744 4 6 -0.004053253 0.006104678 0.000339487 5 6 0.010348158 -0.013361977 -0.006924552 6 6 -0.004870252 0.001408555 0.012029850 7 1 -0.002748352 -0.000155342 -0.002597952 8 1 0.000909026 0.003179980 0.004912304 9 1 0.002844354 -0.002205818 -0.004202753 10 1 0.001326181 0.002562931 0.001787548 11 1 0.000610049 -0.001099349 -0.000572013 12 1 0.006095982 -0.000100758 0.005527238 13 1 -0.000398877 0.001016504 -0.004035750 14 1 0.001434977 -0.004029855 -0.000618702 15 1 -0.000174384 0.004095024 -0.001077772 16 1 -0.001939808 -0.000265380 0.000218319 ------------------------------------------------------------------- Cartesian Forces: Max 0.013361977 RMS 0.004832244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012746733 RMS 0.003254060 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19067 0.00173 0.01270 0.01840 0.02076 Eigenvalues --- 0.02442 0.02517 0.02646 0.02877 0.02983 Eigenvalues --- 0.03335 0.04353 0.04811 0.05486 0.05709 Eigenvalues --- 0.05799 0.06039 0.06527 0.06800 0.07109 Eigenvalues --- 0.07713 0.08129 0.09286 0.12158 0.14233 Eigenvalues --- 0.15567 0.20014 0.29911 0.35420 0.36062 Eigenvalues --- 0.37922 0.38154 0.38230 0.38526 0.38644 Eigenvalues --- 0.38785 0.38896 0.38949 0.40190 0.40712 Eigenvalues --- 0.46350 0.622391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61453 -0.52684 -0.24424 -0.21959 0.21742 R13 D17 D4 D35 A1 1 0.18842 0.11950 0.10878 -0.10680 0.10213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.21742 -0.00118 -0.19067 2 R2 -0.57987 -0.52684 -0.00098 0.00173 3 R3 0.00414 -0.00294 0.00195 0.01270 4 R4 0.00344 -0.00359 -0.00083 0.01840 5 R5 -0.06725 -0.24424 0.00006 0.02076 6 R6 -0.00002 0.00030 0.00016 0.02442 7 R7 0.57572 0.61453 -0.00356 0.02517 8 R8 -0.00420 0.00045 0.00163 0.02646 9 R9 -0.00351 0.00269 -0.00006 0.02877 10 R10 -0.06247 -0.21959 -0.00080 0.02983 11 R11 -0.00349 0.00320 0.00308 0.03335 12 R12 -0.00421 0.00073 -0.00580 0.04353 13 R13 0.06511 0.18842 0.00126 0.04811 14 R14 0.00002 0.00194 0.00330 0.05486 15 R15 0.00342 -0.00291 -0.00026 0.05709 16 R16 0.00414 -0.00272 -0.00073 0.05799 17 A1 0.10977 0.10213 0.00162 0.06039 18 A2 -0.04480 -0.02732 0.00067 0.06527 19 A3 -0.02287 -0.03946 -0.00378 0.06800 20 A4 0.04660 -0.00892 0.00477 0.07109 21 A5 0.00758 0.02540 0.00063 0.07713 22 A6 -0.02103 0.00300 0.00008 0.08129 23 A7 0.00906 0.00656 -0.00608 0.09286 24 A8 -0.01506 -0.00701 -0.00022 0.12158 25 A9 0.00554 -0.00695 0.00390 0.14233 26 A10 -0.10770 -0.08458 0.00784 0.15567 27 A11 0.04455 0.04316 0.01183 0.20014 28 A12 0.02424 0.03297 -0.00590 0.29911 29 A13 -0.04686 -0.02416 0.00555 0.35420 30 A14 -0.00844 -0.01995 0.00387 0.36062 31 A15 0.01791 -0.00861 -0.00008 0.37922 32 A16 -0.10513 -0.09685 -0.00097 0.38154 33 A17 -0.01546 -0.01342 0.00023 0.38230 34 A18 -0.04319 -0.00419 -0.00110 0.38526 35 A19 0.01917 0.02651 0.00388 0.38644 36 A20 0.04773 0.04104 0.00069 0.38785 37 A21 0.02014 -0.00738 -0.00047 0.38896 38 A22 -0.01042 0.00110 -0.00139 0.38949 39 A23 0.01625 0.01041 0.01304 0.40190 40 A24 -0.00615 -0.01406 0.00791 0.40712 41 A25 0.10666 0.07958 0.01038 0.46350 42 A26 0.01229 0.02814 0.01086 0.62239 43 A27 0.04284 -0.00357 0.000001000.00000 44 A28 -0.02282 -0.02871 0.000001000.00000 45 A29 -0.04470 -0.02640 0.000001000.00000 46 A30 -0.01773 0.00050 0.000001000.00000 47 D1 0.04930 0.03610 0.000001000.00000 48 D2 0.04980 0.06067 0.000001000.00000 49 D3 0.16399 0.08420 0.000001000.00000 50 D4 0.16448 0.10878 0.000001000.00000 51 D5 -0.01633 -0.04013 0.000001000.00000 52 D6 -0.01584 -0.01556 0.000001000.00000 53 D7 -0.01329 -0.00951 0.000001000.00000 54 D8 -0.00808 0.00069 0.000001000.00000 55 D9 0.00441 -0.00565 0.000001000.00000 56 D10 -0.01462 -0.00819 0.000001000.00000 57 D11 -0.00941 0.00200 0.000001000.00000 58 D12 0.00308 -0.00434 0.000001000.00000 59 D13 -0.00466 -0.01486 0.000001000.00000 60 D14 0.00055 -0.00466 0.000001000.00000 61 D15 0.01304 -0.01100 0.000001000.00000 62 D16 0.06354 0.05609 0.000001000.00000 63 D17 0.16895 0.11950 0.000001000.00000 64 D18 -0.01095 -0.01360 0.000001000.00000 65 D19 0.05897 0.03135 0.000001000.00000 66 D20 0.16438 0.09477 0.000001000.00000 67 D21 -0.01551 -0.03834 0.000001000.00000 68 D22 0.00512 0.01214 0.000001000.00000 69 D23 0.00158 0.01831 0.000001000.00000 70 D24 0.01158 0.00681 0.000001000.00000 71 D25 -0.00951 0.01527 0.000001000.00000 72 D26 -0.01305 0.02145 0.000001000.00000 73 D27 -0.00305 0.00995 0.000001000.00000 74 D28 0.00218 -0.00052 0.000001000.00000 75 D29 -0.00136 0.00565 0.000001000.00000 76 D30 0.00864 -0.00585 0.000001000.00000 77 D31 -0.05700 -0.04783 0.000001000.00000 78 D32 -0.05453 -0.03709 0.000001000.00000 79 D33 0.01012 0.01034 0.000001000.00000 80 D34 0.01259 0.02108 0.000001000.00000 81 D35 -0.16863 -0.10680 0.000001000.00000 82 D36 -0.16616 -0.09606 0.000001000.00000 83 D37 -0.05926 -0.05678 0.000001000.00000 84 D38 0.01264 0.01554 0.000001000.00000 85 D39 -0.16607 -0.09532 0.000001000.00000 86 D40 -0.05699 -0.06235 0.000001000.00000 87 D41 0.01491 0.00997 0.000001000.00000 88 D42 -0.16380 -0.10089 0.000001000.00000 RFO step: Lambda0=7.348015696D-06 Lambda=-5.40575648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04655397 RMS(Int)= 0.00145761 Iteration 2 RMS(Cart)= 0.00136051 RMS(Int)= 0.00036224 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00036224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58579 0.01177 0.00000 0.04029 0.04028 2.62607 R2 3.99874 0.00349 0.00000 -0.03848 -0.03847 3.96027 R3 2.02941 0.00009 0.00000 0.00041 0.00041 2.02981 R4 2.03326 0.00009 0.00000 -0.00023 -0.00023 2.03303 R5 2.63228 -0.00339 0.00000 -0.01469 -0.01518 2.61711 R6 2.02881 0.00180 0.00000 0.01157 0.01157 2.04038 R7 3.97981 0.00019 0.00000 -0.04050 -0.04061 3.93920 R8 2.03219 0.00027 0.00000 0.00055 0.00055 2.03274 R9 2.02694 0.00084 0.00000 0.00246 0.00246 2.02939 R10 2.60503 0.00615 0.00000 0.01151 0.01204 2.61707 R11 2.03217 -0.00037 0.00000 0.00051 0.00051 2.03268 R12 2.02931 0.00001 0.00000 -0.00099 -0.00099 2.02833 R13 2.63418 -0.00692 0.00000 -0.02212 -0.02200 2.61218 R14 2.04215 -0.00543 0.00000 -0.00746 -0.00746 2.03469 R15 2.02882 -0.00062 0.00000 0.00000 0.00000 2.02881 R16 2.03090 0.00028 0.00000 0.00040 0.00040 2.03130 A1 1.77696 -0.00057 0.00000 0.03416 0.03390 1.81086 A2 2.10867 -0.00128 0.00000 -0.01836 -0.01967 2.08900 A3 2.04664 0.00295 0.00000 0.03512 0.03587 2.08251 A4 1.70453 0.00233 0.00000 0.03392 0.03443 1.73896 A5 1.70519 -0.00469 0.00000 -0.10237 -0.10197 1.60322 A6 1.99903 -0.00021 0.00000 -0.00142 -0.00111 1.99792 A7 2.11415 0.00802 0.00000 0.01345 0.01329 2.12744 A8 2.05040 -0.00294 0.00000 -0.00926 -0.00932 2.04108 A9 2.06335 -0.00523 0.00000 -0.01307 -0.01320 2.05015 A10 1.82986 -0.00221 0.00000 -0.00873 -0.00927 1.82059 A11 2.03957 -0.00094 0.00000 0.00386 0.00394 2.04351 A12 2.12807 0.00023 0.00000 -0.02350 -0.02358 2.10448 A13 1.77021 0.00431 0.00000 0.02090 0.02108 1.79130 A14 1.57887 -0.00093 0.00000 0.02184 0.02199 1.60086 A15 1.99017 0.00028 0.00000 0.00221 0.00167 1.99184 A16 1.78491 -0.00053 0.00000 -0.00220 -0.00127 1.78363 A17 1.63379 0.00073 0.00000 0.02913 0.02854 1.66233 A18 1.75498 -0.00149 0.00000 -0.03490 -0.03507 1.71991 A19 2.01735 -0.00056 0.00000 0.00656 0.00640 2.02375 A20 2.13056 0.00215 0.00000 0.00333 0.00280 2.13336 A21 2.01025 -0.00096 0.00000 -0.00419 -0.00382 2.00643 A22 2.02516 0.01275 0.00000 0.06126 0.06142 2.08658 A23 2.09924 -0.00621 0.00000 -0.02832 -0.02811 2.07113 A24 2.10428 -0.00661 0.00000 -0.03598 -0.03613 2.06815 A25 1.84449 -0.00400 0.00000 -0.04912 -0.04920 1.79530 A26 1.54832 0.00125 0.00000 0.03535 0.03592 1.58424 A27 1.77353 0.00301 0.00000 0.01054 0.00973 1.78326 A28 2.08841 -0.00133 0.00000 0.00578 0.00601 2.09442 A29 2.07515 0.00133 0.00000 -0.00185 -0.00173 2.07342 A30 1.99780 -0.00010 0.00000 0.00020 -0.00019 1.99761 D1 1.17962 -0.00061 0.00000 -0.00605 -0.00617 1.17345 D2 -1.60467 0.00099 0.00000 0.02442 0.02447 -1.58020 D3 3.03773 0.00136 0.00000 0.05177 0.05123 3.08896 D4 0.25344 0.00296 0.00000 0.08224 0.08187 0.33532 D5 -0.65604 0.00421 0.00000 0.08205 0.08202 -0.57401 D6 2.84286 0.00581 0.00000 0.11253 0.11266 2.95553 D7 -0.16370 -0.00098 0.00000 -0.02636 -0.02655 -0.19026 D8 -2.26708 0.00058 0.00000 -0.03663 -0.03616 -2.30324 D9 2.01375 0.00020 0.00000 -0.04521 -0.04515 1.96860 D10 -2.32436 -0.00024 0.00000 -0.02870 -0.02963 -2.35399 D11 1.85545 0.00132 0.00000 -0.03897 -0.03924 1.81621 D12 -0.14691 0.00094 0.00000 -0.04755 -0.04823 -0.19513 D13 1.93131 0.00049 0.00000 -0.01245 -0.01287 1.91843 D14 -0.17207 0.00204 0.00000 -0.02272 -0.02248 -0.19455 D15 -2.17442 0.00166 0.00000 -0.03129 -0.03147 -2.20589 D16 -0.99151 0.00363 0.00000 0.04980 0.04988 -0.94162 D17 -2.93479 0.00026 0.00000 0.02809 0.02825 -2.90654 D18 0.75518 0.00105 0.00000 0.06197 0.06187 0.81706 D19 1.79021 0.00249 0.00000 0.01991 0.01990 1.81011 D20 -0.15307 -0.00088 0.00000 -0.00180 -0.00174 -0.15480 D21 -2.74628 -0.00008 0.00000 0.03208 0.03189 -2.71440 D22 -0.28161 0.00317 0.00000 -0.00084 -0.00085 -0.28246 D23 1.76329 0.00269 0.00000 0.01364 0.01371 1.77700 D24 -2.48751 0.00163 0.00000 0.01060 0.01028 -2.47723 D25 1.84826 0.00312 0.00000 0.00909 0.00900 1.85726 D26 -2.39002 0.00264 0.00000 0.02357 0.02356 -2.36646 D27 -0.35764 0.00158 0.00000 0.02053 0.02013 -0.33750 D28 -2.43392 0.00363 0.00000 0.01842 0.01862 -2.41530 D29 -0.38901 0.00316 0.00000 0.03290 0.03317 -0.35584 D30 1.64337 0.00210 0.00000 0.02986 0.02975 1.67312 D31 1.26348 0.00022 0.00000 0.02929 0.02901 1.29249 D32 -1.53147 0.00165 0.00000 0.04519 0.04473 -1.48674 D33 -0.48377 -0.00017 0.00000 -0.00507 -0.00528 -0.48905 D34 3.00446 0.00125 0.00000 0.01082 0.01044 3.01491 D35 -3.08339 -0.00106 0.00000 -0.01517 -0.01506 -3.09845 D36 0.40484 0.00037 0.00000 0.00073 0.00066 0.40551 D37 -1.07077 0.00385 0.00000 0.01665 0.01598 -1.05479 D38 0.63341 0.00243 0.00000 0.03128 0.03091 0.66432 D39 -3.04637 0.00220 0.00000 0.03973 0.03924 -3.00713 D40 1.72311 0.00252 0.00000 0.00241 0.00195 1.72505 D41 -2.85589 0.00110 0.00000 0.01704 0.01687 -2.83902 D42 -0.25250 0.00087 0.00000 0.02549 0.02521 -0.22729 Item Value Threshold Converged? Maximum Force 0.012747 0.000450 NO RMS Force 0.003254 0.000300 NO Maximum Displacement 0.182557 0.001800 NO RMS Displacement 0.046519 0.001200 NO Predicted change in Energy=-2.952894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516048 -2.675167 -0.092662 2 6 0 -1.359122 -1.570856 -0.122123 3 6 0 -0.906445 -0.314268 -0.488260 4 6 0 0.720182 0.033731 0.768030 5 6 0 0.538623 -0.922357 1.753353 6 6 0 0.808809 -2.248941 1.474173 7 1 0 -0.892750 -3.623308 0.243318 8 1 0 -2.253477 -1.621869 0.480641 9 1 0 -0.109787 -0.693511 2.581911 10 1 0 1.646985 -2.507307 0.855037 11 1 0 0.546533 -2.995115 2.202103 12 1 0 0.289668 -2.741909 -0.802437 13 1 0 -1.551181 0.519930 -0.274920 14 1 0 -0.298584 -0.186399 -1.364294 15 1 0 1.466670 -0.190209 0.026664 16 1 0 0.561005 1.079671 0.948976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389656 0.000000 3 C 2.425438 1.384913 0.000000 4 C 3.099546 2.773189 2.084535 0.000000 5 C 2.755440 2.745796 2.735475 1.384893 0.000000 6 C 2.095683 2.776308 3.245951 2.391042 1.382306 7 H 1.074132 2.136261 3.388973 4.031229 3.409424 8 H 2.111107 1.079722 2.112602 3.415590 3.147211 9 H 3.353409 3.105217 3.194439 2.123180 1.076714 10 H 2.367493 3.296735 3.624069 2.706180 2.132489 11 H 2.548999 3.325969 4.066466 3.355686 2.120794 12 H 1.075831 2.133706 2.724488 3.218057 3.147191 13 H 3.363534 2.105141 1.075679 2.546218 3.249825 14 H 2.803267 2.141133 1.073909 2.373426 3.310933 15 H 3.181262 3.148559 2.431505 1.075648 2.092551 16 H 4.042754 3.443753 2.482363 1.073344 2.157692 6 7 8 9 10 6 C 0.000000 7 H 2.509819 0.000000 8 H 3.279927 2.431801 0.000000 9 H 2.119024 3.829589 3.142069 0.000000 10 H 1.073602 2.840759 4.017186 3.059117 0.000000 11 H 1.074918 2.510578 3.562204 2.423302 1.806527 12 H 2.386520 1.807922 3.060779 3.976092 2.155126 13 H 4.036772 4.227117 2.377266 3.422213 4.546343 14 H 3.679306 3.840546 3.047289 3.983133 3.754635 15 H 2.601238 4.171328 4.011888 3.044309 2.467318 16 H 3.378889 4.972863 3.929246 2.502122 3.748944 11 12 13 14 15 11 H 0.000000 12 H 3.026113 0.000000 13 H 4.784516 3.782406 0.000000 14 H 4.617608 2.681857 1.804061 0.000000 15 H 3.666973 2.929832 3.114912 2.247421 0.000000 16 H 4.263146 4.212546 2.504509 2.773634 1.812038 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 0.690849 1.390757 -0.286419 2 6 0 1.342563 0.364227 0.386372 3 6 0 1.319305 -0.942098 -0.072929 4 6 0 -0.707913 -1.375217 -0.292197 5 6 0 -1.304218 -0.364299 0.442919 6 6 0 -1.339466 0.919917 -0.067292 7 1 0 0.691135 2.382141 0.127001 8 1 0 1.548757 0.519888 1.434730 9 1 0 -1.422811 -0.498689 1.504610 10 1 0 -1.503897 1.076338 -1.116633 11 1 0 -1.690519 1.717619 0.561900 12 1 0 0.619276 1.355311 -1.359282 13 1 0 1.650941 -1.706438 0.607429 14 1 0 1.511125 -1.161256 -1.106591 15 1 0 -0.720124 -1.250437 -1.360513 16 1 0 -0.690600 -2.394195 0.044631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531413 3.8692105 2.4471987 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 230.2300117796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988111 0.000299 -0.007590 -0.153555 Ang= 17.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.598941107 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.010437266 0.004023227 -0.004472589 2 6 0.002014548 -0.013609287 -0.001858226 3 6 -0.000684688 0.003147504 0.000209078 4 6 -0.002342984 -0.001409382 0.002045518 5 6 0.009813174 0.002765323 0.000840616 6 6 -0.003176484 0.000368850 0.005778297 7 1 -0.000828262 -0.000051433 -0.000817813 8 1 0.003531451 0.000470371 0.000877024 9 1 0.000295887 -0.000090124 -0.001217661 10 1 0.000306459 0.001811006 0.000167672 11 1 0.001239758 -0.000246970 -0.000036808 12 1 -0.001924202 0.000926283 -0.000569129 13 1 0.000067493 0.000873404 -0.003347239 14 1 0.002648525 -0.001652834 0.001123784 15 1 -0.000132847 0.003204458 -0.001354165 16 1 -0.000390563 -0.000530395 0.002631640 ------------------------------------------------------------------- Cartesian Forces: Max 0.013609287 RMS 0.003466928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011099638 RMS 0.002022530 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 --- -0.18935 0.00517 0.00818 0.01730 0.02054 Eigenvalues --- 0.02403 0.02584 0.02743 0.02924 0.03085 Eigenvalues --- 0.03233 0.04670 0.04780 0.05564 0.05792 Eigenvalues --- 0.05814 0.06054 0.06540 0.06960 0.07203 Eigenvalues --- 0.07739 0.08177 0.09404 0.12165 0.14623 Eigenvalues --- 0.15767 0.20223 0.30477 0.35362 0.36051 Eigenvalues --- 0.37922 0.38167 0.38229 0.38525 0.38679 Eigenvalues --- 0.38787 0.38898 0.38964 0.40616 0.41304 Eigenvalues --- 0.46297 0.626281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62588 -0.51493 -0.24005 -0.22110 0.21008 R13 D17 D42 D35 D39 1 0.19084 0.10936 -0.10789 -0.10452 -0.10442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 0.21008 -0.00565 -0.18935 2 R2 -0.58042 -0.51493 0.00043 0.00517 3 R3 0.00416 -0.00306 0.00245 0.00818 4 R4 0.00345 -0.00372 -0.00171 0.01730 5 R5 -0.06694 -0.24005 -0.00113 0.02054 6 R6 0.00001 -0.00189 0.00047 0.02403 7 R7 0.57775 0.62588 0.00010 0.02584 8 R8 -0.00418 0.00037 -0.00002 0.02743 9 R9 -0.00348 0.00248 -0.00054 0.02924 10 R10 -0.06176 -0.22110 0.00096 0.03085 11 R11 -0.00348 0.00301 -0.00265 0.03233 12 R12 -0.00419 0.00092 0.00161 0.04670 13 R13 0.06387 0.19084 0.00012 0.04780 14 R14 0.00000 0.00201 -0.00045 0.05564 15 R15 0.00345 -0.00305 -0.00116 0.05792 16 R16 0.00416 -0.00287 -0.00102 0.05814 17 A1 0.11041 0.09405 -0.00051 0.06054 18 A2 -0.04990 -0.02608 0.00015 0.06540 19 A3 -0.01552 -0.04169 0.00129 0.06960 20 A4 0.04850 -0.01650 -0.00277 0.07203 21 A5 0.00411 0.04863 0.00161 0.07739 22 A6 -0.01749 0.00400 -0.00159 0.08177 23 A7 0.01436 0.01146 0.00136 0.09404 24 A8 -0.01602 -0.00686 -0.00126 0.12165 25 A9 0.00170 -0.00940 -0.00442 0.14623 26 A10 -0.10788 -0.08307 -0.00274 0.15767 27 A11 0.04671 0.04305 -0.00194 0.20223 28 A12 0.02613 0.04192 0.00584 0.30477 29 A13 -0.04930 -0.02998 0.00246 0.35362 30 A14 -0.00737 -0.02658 0.00032 0.36051 31 A15 0.02024 -0.00696 0.00006 0.37922 32 A16 -0.10691 -0.09719 0.00095 0.38167 33 A17 -0.01253 -0.02001 -0.00006 0.38229 34 A18 -0.04383 0.00418 -0.00057 0.38525 35 A19 0.02052 0.02648 -0.00105 0.38679 36 A20 0.04511 0.03962 -0.00026 0.38787 37 A21 0.01968 -0.00801 -0.00059 0.38898 38 A22 -0.01503 -0.01355 0.00100 0.38964 39 A23 0.01820 0.01653 0.00199 0.40616 40 A24 -0.00355 -0.00526 0.00782 0.41304 41 A25 0.10380 0.08929 0.00087 0.46297 42 A26 0.01199 0.01936 0.01204 0.62628 43 A27 0.04564 -0.00307 0.000001000.00000 44 A28 -0.02483 -0.03395 0.000001000.00000 45 A29 -0.04019 -0.02181 0.000001000.00000 46 A30 -0.01855 0.00045 0.000001000.00000 47 D1 0.04942 0.03711 0.000001000.00000 48 D2 0.04927 0.05322 0.000001000.00000 49 D3 0.16303 0.06974 0.000001000.00000 50 D4 0.16288 0.08585 0.000001000.00000 51 D5 -0.01791 -0.06440 0.000001000.00000 52 D6 -0.01806 -0.04829 0.000001000.00000 53 D7 -0.01189 -0.00196 0.000001000.00000 54 D8 -0.00534 0.01425 0.000001000.00000 55 D9 0.00551 0.00941 0.000001000.00000 56 D10 -0.01798 -0.00143 0.000001000.00000 57 D11 -0.01143 0.01477 0.000001000.00000 58 D12 -0.00059 0.00993 0.000001000.00000 59 D13 -0.00657 -0.01347 0.000001000.00000 60 D14 -0.00002 0.00273 0.000001000.00000 61 D15 0.01082 -0.00211 0.000001000.00000 62 D16 0.05717 0.03887 0.000001000.00000 63 D17 0.16591 0.10936 0.000001000.00000 64 D18 -0.01222 -0.03194 0.000001000.00000 65 D19 0.05362 0.02325 0.000001000.00000 66 D20 0.16236 0.09374 0.000001000.00000 67 D21 -0.01577 -0.04756 0.000001000.00000 68 D22 0.00832 0.01687 0.000001000.00000 69 D23 0.00271 0.01742 0.000001000.00000 70 D24 0.01251 0.00569 0.000001000.00000 71 D25 -0.00776 0.01596 0.000001000.00000 72 D26 -0.01337 0.01652 0.000001000.00000 73 D27 -0.00357 0.00478 0.000001000.00000 74 D28 0.00440 -0.00236 0.000001000.00000 75 D29 -0.00121 -0.00180 0.000001000.00000 76 D30 0.00859 -0.01354 0.000001000.00000 77 D31 -0.05410 -0.05555 0.000001000.00000 78 D32 -0.05225 -0.04756 0.000001000.00000 79 D33 0.01190 0.01189 0.000001000.00000 80 D34 0.01374 0.01988 0.000001000.00000 81 D35 -0.16835 -0.10452 0.000001000.00000 82 D36 -0.16651 -0.09653 0.000001000.00000 83 D37 -0.05874 -0.05731 0.000001000.00000 84 D38 0.01189 0.01028 0.000001000.00000 85 D39 -0.16725 -0.10442 0.000001000.00000 86 D40 -0.05609 -0.06078 0.000001000.00000 87 D41 0.01454 0.00681 0.000001000.00000 88 D42 -0.16460 -0.10789 0.000001000.00000 RFO step: Lambda0=1.681460181D-04 Lambda=-2.11205412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03009593 RMS(Int)= 0.00074936 Iteration 2 RMS(Cart)= 0.00069537 RMS(Int)= 0.00037537 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00037537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 -0.01110 0.00000 -0.02015 -0.02013 2.60594 R2 3.96027 0.00847 0.00000 -0.03475 -0.03473 3.92554 R3 2.02981 0.00008 0.00000 0.00052 0.00052 2.03033 R4 2.03303 -0.00112 0.00000 -0.00088 -0.00088 2.03215 R5 2.61711 0.00534 0.00000 0.01604 0.01588 2.63299 R6 2.04038 -0.00246 0.00000 -0.00153 -0.00153 2.03885 R7 3.93920 0.00244 0.00000 -0.02206 -0.02212 3.91708 R8 2.03274 -0.00003 0.00000 0.00001 0.00001 2.03275 R9 2.02939 0.00039 0.00000 0.00220 0.00220 2.03159 R10 2.61707 -0.00193 0.00000 -0.01036 -0.01020 2.60687 R11 2.03268 0.00017 0.00000 -0.00058 -0.00058 2.03210 R12 2.02833 -0.00002 0.00000 0.00093 0.00093 2.02926 R13 2.61218 -0.00028 0.00000 0.01590 0.01592 2.62810 R14 2.03469 -0.00113 0.00000 0.00204 0.00204 2.03673 R15 2.02881 -0.00029 0.00000 0.00094 0.00094 2.02975 R16 2.03130 -0.00016 0.00000 -0.00011 -0.00011 2.03119 A1 1.81086 -0.00077 0.00000 -0.00437 -0.00448 1.80637 A2 2.08900 -0.00004 0.00000 0.00534 0.00475 2.09376 A3 2.08251 -0.00101 0.00000 -0.02918 -0.02934 2.05317 A4 1.73896 0.00190 0.00000 0.03259 0.03266 1.77162 A5 1.60322 0.00031 0.00000 0.03299 0.03302 1.63623 A6 1.99792 0.00037 0.00000 -0.00663 -0.00786 1.99006 A7 2.12744 0.00122 0.00000 -0.00937 -0.00934 2.11810 A8 2.04108 -0.00027 0.00000 0.00848 0.00835 2.04944 A9 2.05015 -0.00119 0.00000 -0.00546 -0.00557 2.04458 A10 1.82059 0.00139 0.00000 0.01514 0.01480 1.83539 A11 2.04351 0.00011 0.00000 0.00122 0.00121 2.04471 A12 2.10448 -0.00020 0.00000 -0.00777 -0.00785 2.09664 A13 1.79130 -0.00008 0.00000 -0.00362 -0.00349 1.78780 A14 1.60086 -0.00126 0.00000 0.00749 0.00765 1.60851 A15 1.99184 0.00000 0.00000 -0.00475 -0.00482 1.98702 A16 1.78363 0.00040 0.00000 0.00651 0.00662 1.79025 A17 1.66233 -0.00251 0.00000 -0.01551 -0.01584 1.64649 A18 1.71991 0.00257 0.00000 -0.01449 -0.01452 1.70538 A19 2.02375 0.00168 0.00000 0.04079 0.04075 2.06450 A20 2.13336 -0.00169 0.00000 -0.01456 -0.01460 2.11876 A21 2.00643 -0.00030 0.00000 -0.01441 -0.01465 1.99178 A22 2.08658 0.00090 0.00000 -0.00522 -0.00586 2.08073 A23 2.07113 -0.00061 0.00000 -0.01328 -0.01345 2.05769 A24 2.06815 -0.00086 0.00000 0.00174 0.00128 2.06943 A25 1.79530 0.00159 0.00000 0.02860 0.02867 1.82396 A26 1.58424 -0.00041 0.00000 0.06050 0.06118 1.64542 A27 1.78326 0.00011 0.00000 -0.01639 -0.01624 1.76703 A28 2.09442 -0.00172 0.00000 -0.02611 -0.02827 2.06616 A29 2.07342 0.00063 0.00000 -0.00741 -0.00769 2.06572 A30 1.99761 0.00034 0.00000 -0.00345 -0.00406 1.99355 D1 1.17345 -0.00207 0.00000 -0.01493 -0.01520 1.15825 D2 -1.58020 -0.00111 0.00000 0.00436 0.00426 -1.57594 D3 3.08896 -0.00027 0.00000 0.02499 0.02467 3.11363 D4 0.33532 0.00069 0.00000 0.04427 0.04412 0.37944 D5 -0.57401 -0.00162 0.00000 -0.04161 -0.04152 -0.61553 D6 2.95553 -0.00066 0.00000 -0.02233 -0.02207 2.93346 D7 -0.19026 -0.00052 0.00000 0.01741 0.01776 -0.17250 D8 -2.30324 0.00113 0.00000 0.02348 0.02277 -2.28048 D9 1.96860 0.00087 0.00000 0.01413 0.01402 1.98262 D10 -2.35399 -0.00097 0.00000 -0.00017 0.00049 -2.35350 D11 1.81621 0.00068 0.00000 0.00590 0.00550 1.82171 D12 -0.19513 0.00043 0.00000 -0.00344 -0.00324 -0.19838 D13 1.91843 -0.00163 0.00000 -0.00387 -0.00367 1.91476 D14 -0.19455 0.00002 0.00000 0.00220 0.00134 -0.19321 D15 -2.20589 -0.00023 0.00000 -0.00715 -0.00741 -2.21330 D16 -0.94162 -0.00064 0.00000 -0.02491 -0.02483 -0.96645 D17 -2.90654 -0.00152 0.00000 -0.03106 -0.03098 -2.93752 D18 0.81706 -0.00135 0.00000 -0.00882 -0.00890 0.80815 D19 1.81011 -0.00141 0.00000 -0.04136 -0.04129 1.76882 D20 -0.15480 -0.00229 0.00000 -0.04751 -0.04745 -0.20225 D21 -2.71440 -0.00212 0.00000 -0.02527 -0.02537 -2.73976 D22 -0.28246 0.00004 0.00000 0.03700 0.03713 -0.24534 D23 1.77700 0.00115 0.00000 0.07654 0.07650 1.85350 D24 -2.47723 0.00077 0.00000 0.05590 0.05602 -2.42121 D25 1.85726 0.00073 0.00000 0.04324 0.04330 1.90057 D26 -2.36646 0.00184 0.00000 0.08279 0.08268 -2.28378 D27 -0.33750 0.00145 0.00000 0.06214 0.06220 -0.27531 D28 -2.41530 0.00038 0.00000 0.03979 0.03983 -2.37547 D29 -0.35584 0.00149 0.00000 0.07934 0.07921 -0.27664 D30 1.67312 0.00111 0.00000 0.05869 0.05872 1.73184 D31 1.29249 -0.00408 0.00000 -0.05207 -0.05208 1.24041 D32 -1.48674 -0.00218 0.00000 -0.00150 -0.00178 -1.48852 D33 -0.48905 -0.00194 0.00000 -0.05090 -0.05089 -0.53994 D34 3.01491 -0.00003 0.00000 -0.00033 -0.00059 3.01432 D35 -3.09845 -0.00129 0.00000 -0.07191 -0.07178 3.11295 D36 0.40551 0.00061 0.00000 -0.02134 -0.02148 0.38402 D37 -1.05479 0.00163 0.00000 0.00774 0.00792 -1.04687 D38 0.66432 0.00157 0.00000 0.08958 0.08892 0.75325 D39 -3.00713 0.00012 0.00000 0.01184 0.01207 -2.99506 D40 1.72505 -0.00022 0.00000 -0.04584 -0.04577 1.67929 D41 -2.83902 -0.00028 0.00000 0.03600 0.03524 -2.80378 D42 -0.22729 -0.00173 0.00000 -0.04174 -0.04161 -0.26890 Item Value Threshold Converged? Maximum Force 0.011100 0.000450 NO RMS Force 0.002023 0.000300 NO Maximum Displacement 0.123069 0.001800 NO RMS Displacement 0.030057 0.001200 NO Predicted change in Energy=-1.061023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532364 -2.686306 -0.079792 2 6 0 -1.357989 -1.582201 -0.110612 3 6 0 -0.878784 -0.328740 -0.485492 4 6 0 0.719539 0.041642 0.781319 5 6 0 0.556002 -0.917315 1.759415 6 6 0 0.802834 -2.250718 1.450799 7 1 0 -0.919359 -3.637047 0.237496 8 1 0 -2.243662 -1.606661 0.505047 9 1 0 -0.104144 -0.692100 2.581074 10 1 0 1.673213 -2.487116 0.867493 11 1 0 0.541481 -2.999490 2.176305 12 1 0 0.237552 -2.754498 -0.827452 13 1 0 -1.519160 0.516192 -0.303533 14 1 0 -0.261951 -0.226279 -1.360020 15 1 0 1.464169 -0.125083 0.023636 16 1 0 0.513706 1.077837 0.973827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379005 0.000000 3 C 2.417171 1.393319 0.000000 4 C 3.122574 2.783618 2.072831 0.000000 5 C 2.774266 2.757252 2.728486 1.379498 0.000000 6 C 2.077306 2.748469 3.204850 2.389572 1.390731 7 H 1.074405 2.129781 3.386629 4.063801 3.448169 8 H 2.106231 1.078912 2.115926 3.402027 3.144321 9 H 3.352676 3.099933 3.183696 2.110912 1.077793 10 H 2.408651 3.311156 3.605807 2.703985 2.123196 11 H 2.518174 3.293430 4.029295 3.350548 2.123549 12 H 1.075368 2.105680 2.692107 3.261725 3.188813 13 H 3.358544 2.113397 1.075686 2.532563 3.258373 14 H 2.786367 2.144957 1.075072 2.370746 3.298098 15 H 3.249108 3.178961 2.406266 1.075339 2.113132 16 H 4.046374 3.428564 2.459085 1.073837 2.144660 6 7 8 9 10 6 C 0.000000 7 H 2.521897 0.000000 8 H 3.254288 2.438817 0.000000 9 H 2.128243 3.850928 3.118308 0.000000 10 H 1.074100 2.905283 4.030940 3.052448 0.000000 11 H 1.074859 2.509883 3.534132 2.429962 1.804531 12 H 2.400785 1.803177 3.041300 3.998536 2.237288 13 H 4.015611 4.231060 2.384368 3.432666 4.536784 14 H 3.623924 3.823295 3.051411 3.971664 3.717265 15 H 2.644330 4.249804 4.021796 3.053130 2.516941 16 H 3.374963 4.982569 3.876772 2.469343 3.750287 11 12 13 14 15 11 H 0.000000 12 H 3.029018 0.000000 13 H 4.770309 3.749391 0.000000 14 H 4.565281 2.631544 1.802221 0.000000 15 H 3.707768 3.023700 3.068962 2.214551 0.000000 16 H 4.251037 4.243543 2.465692 2.783739 1.803680 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 0.931741 1.256174 -0.271157 2 6 0 1.381422 0.134578 0.393270 3 6 0 1.117287 -1.146748 -0.086078 4 6 0 -0.944641 -1.239748 -0.276947 5 6 0 -1.362324 -0.134715 0.435414 6 6 0 -1.133621 1.134584 -0.084882 7 1 0 1.126181 2.232829 0.132185 8 1 0 1.592166 0.232263 1.446880 9 1 0 -1.489718 -0.239928 1.500467 10 1 0 -1.318108 1.298757 -1.130205 11 1 0 -1.338348 1.986213 0.538126 12 1 0 0.907491 1.223203 -1.345746 13 1 0 1.326207 -1.970395 0.573511 14 1 0 1.264608 -1.374746 -1.126315 15 1 0 -0.929796 -1.178279 -1.350425 16 1 0 -1.079862 -2.234671 0.103802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555487 3.8879321 2.4509423 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 230.4130957710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996107 0.001226 0.001358 0.088132 Ang= 10.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. 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) = -231.599597756 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.000485043 -0.003373135 -0.006184401 2 6 -0.002069136 0.007190745 -0.001678123 3 6 -0.008117945 -0.004420687 -0.001891085 4 6 -0.001483022 0.005449505 0.000472209 5 6 0.004421073 -0.003833111 -0.001936619 6 6 -0.000774473 0.002193955 0.009378814 7 1 -0.000124248 0.000464911 0.001392984 8 1 0.002405176 0.000267456 0.000522468 9 1 0.001132874 -0.000834623 -0.001138723 10 1 -0.001884698 -0.000499069 -0.003325206 11 1 0.001692097 -0.000493063 0.000417155 12 1 0.001486392 -0.000443231 0.000838493 13 1 0.000171825 0.000601461 -0.002411992 14 1 0.002264577 -0.001982861 0.001819451 15 1 0.000509707 -0.000157919 0.000726721 16 1 0.000854845 -0.000130335 0.002997853 ------------------------------------------------------------------- Cartesian Forces: Max 0.009378814 RMS 0.002969009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005393383 RMS 0.001488186 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19058 -0.00101 0.00884 0.01710 0.02041 Eigenvalues --- 0.02422 0.02583 0.02747 0.02930 0.03146 Eigenvalues --- 0.04345 0.04745 0.04789 0.05554 0.05806 Eigenvalues --- 0.05825 0.06051 0.06545 0.06982 0.07194 Eigenvalues --- 0.07840 0.08297 0.09362 0.12006 0.14588 Eigenvalues --- 0.15771 0.20221 0.30513 0.35312 0.36056 Eigenvalues --- 0.37922 0.38171 0.38230 0.38524 0.38681 Eigenvalues --- 0.38789 0.38901 0.38966 0.40703 0.41374 Eigenvalues --- 0.46263 0.626841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61963 -0.52013 -0.24076 -0.21947 0.21008 R13 D35 D42 D17 D39 1 0.19143 -0.11170 -0.10959 0.10670 -0.09935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06513 0.21008 0.00212 -0.19058 2 R2 -0.57835 -0.52013 0.00207 -0.00101 3 R3 0.00420 -0.00295 0.00023 0.00884 4 R4 0.00348 -0.00347 -0.00032 0.01710 5 R5 -0.06707 -0.24076 -0.00023 0.02041 6 R6 -0.00001 -0.00186 -0.00002 0.02422 7 R7 0.58035 0.61963 -0.00005 0.02583 8 R8 -0.00416 0.00037 0.00006 0.02747 9 R9 -0.00345 0.00256 0.00071 0.02930 10 R10 -0.06129 -0.21947 -0.00025 0.03146 11 R11 -0.00345 0.00294 -0.00288 0.04345 12 R12 -0.00415 0.00111 0.00140 0.04745 13 R13 0.06472 0.19143 -0.00128 0.04789 14 R14 -0.00001 0.00198 0.00033 0.05554 15 R15 0.00349 -0.00266 -0.00018 0.05806 16 R16 0.00419 -0.00273 -0.00159 0.05825 17 A1 0.10788 0.09421 -0.00041 0.06051 18 A2 -0.05336 -0.02823 0.00101 0.06545 19 A3 -0.01965 -0.04630 -0.00046 0.06982 20 A4 0.04864 -0.01215 0.00051 0.07194 21 A5 0.00808 0.04927 -0.00168 0.07840 22 A6 -0.02119 0.00004 0.00228 0.08297 23 A7 0.01195 0.00724 -0.00135 0.09362 24 A8 -0.01456 -0.00532 0.00112 0.12006 25 A9 0.00299 -0.00873 0.00119 0.14588 26 A10 -0.11003 -0.08213 0.00258 0.15771 27 A11 0.04850 0.04467 -0.00063 0.20221 28 A12 0.02741 0.04092 -0.00304 0.30513 29 A13 -0.04834 -0.02839 0.00252 0.35312 30 A14 -0.00684 -0.02595 -0.00018 0.36056 31 A15 0.02115 -0.00672 -0.00020 0.37922 32 A16 -0.10681 -0.09315 -0.00060 0.38171 33 A17 -0.00885 -0.01739 -0.00001 0.38230 34 A18 -0.04501 0.00019 0.00012 0.38524 35 A19 0.01973 0.02933 -0.00073 0.38681 36 A20 0.04259 0.03538 0.00020 0.38789 37 A21 0.01796 -0.01011 0.00044 0.38901 38 A22 -0.01165 -0.00860 -0.00052 0.38966 39 A23 0.01624 0.01191 -0.00176 0.40703 40 A24 -0.00437 -0.00830 0.00477 0.41374 41 A25 0.10514 0.09201 0.00427 0.46263 42 A26 0.01359 0.02622 0.00940 0.62684 43 A27 0.04623 -0.00308 0.000001000.00000 44 A28 -0.03131 -0.04027 0.000001000.00000 45 A29 -0.04376 -0.02561 0.000001000.00000 46 A30 -0.02264 -0.00247 0.000001000.00000 47 D1 0.05165 0.03430 0.000001000.00000 48 D2 0.05015 0.05504 0.000001000.00000 49 D3 0.16400 0.07290 0.000001000.00000 50 D4 0.16250 0.09364 0.000001000.00000 51 D5 -0.01397 -0.06266 0.000001000.00000 52 D6 -0.01547 -0.04192 0.000001000.00000 53 D7 -0.00823 0.00180 0.000001000.00000 54 D8 -0.00507 0.01327 0.000001000.00000 55 D9 0.00661 0.00965 0.000001000.00000 56 D10 -0.01510 -0.00081 0.000001000.00000 57 D11 -0.01194 0.01066 0.000001000.00000 58 D12 -0.00026 0.00704 0.000001000.00000 59 D13 -0.00350 -0.01144 0.000001000.00000 60 D14 -0.00033 0.00003 0.000001000.00000 61 D15 0.01134 -0.00358 0.000001000.00000 62 D16 0.05452 0.03933 0.000001000.00000 63 D17 0.16331 0.10670 0.000001000.00000 64 D18 -0.01433 -0.02943 0.000001000.00000 65 D19 0.05211 0.01939 0.000001000.00000 66 D20 0.16089 0.08676 0.000001000.00000 67 D21 -0.01675 -0.04938 0.000001000.00000 68 D22 0.00873 0.02240 0.000001000.00000 69 D23 0.00345 0.02756 0.000001000.00000 70 D24 0.01351 0.01407 0.000001000.00000 71 D25 -0.00746 0.02343 0.000001000.00000 72 D26 -0.01274 0.02859 0.000001000.00000 73 D27 -0.00268 0.01510 0.000001000.00000 74 D28 0.00565 0.00560 0.000001000.00000 75 D29 0.00036 0.01077 0.000001000.00000 76 D30 0.01043 -0.00273 0.000001000.00000 77 D31 -0.05254 -0.06092 0.000001000.00000 78 D32 -0.05213 -0.04601 0.000001000.00000 79 D33 0.01503 0.00533 0.000001000.00000 80 D34 0.01544 0.02024 0.000001000.00000 81 D35 -0.16625 -0.11170 0.000001000.00000 82 D36 -0.16585 -0.09679 0.000001000.00000 83 D37 -0.06102 -0.05292 0.000001000.00000 84 D38 0.00773 0.01943 0.000001000.00000 85 D39 -0.16856 -0.09935 0.000001000.00000 86 D40 -0.05658 -0.06316 0.000001000.00000 87 D41 0.01217 0.00918 0.000001000.00000 88 D42 -0.16412 -0.10959 0.000001000.00000 RFO step: Lambda0=2.359410024D-05 Lambda=-2.98079296D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.08934688 RMS(Int)= 0.00586662 Iteration 2 RMS(Cart)= 0.00558049 RMS(Int)= 0.00140332 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00140302 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60594 0.00374 0.00000 0.03541 0.03698 2.64292 R2 3.92554 0.00342 0.00000 -0.15091 -0.15028 3.77526 R3 2.03033 0.00004 0.00000 0.00163 0.00163 2.03196 R4 2.03215 0.00051 0.00000 0.00347 0.00347 2.03562 R5 2.63299 -0.00446 0.00000 -0.01203 -0.01181 2.62118 R6 2.03885 -0.00168 0.00000 0.00260 0.00260 2.04145 R7 3.91708 0.00539 0.00000 -0.16445 -0.16516 3.75192 R8 2.03275 -0.00004 0.00000 -0.00009 -0.00009 2.03266 R9 2.03159 -0.00037 0.00000 0.00046 0.00046 2.03205 R10 2.60687 0.00132 0.00000 0.04206 0.04157 2.64844 R11 2.03210 -0.00013 0.00000 0.00150 0.00150 2.03359 R12 2.02926 0.00025 0.00000 0.00417 0.00417 2.03343 R13 2.62810 -0.00212 0.00000 -0.01895 -0.02014 2.60796 R14 2.03673 -0.00174 0.00000 0.01240 0.01240 2.04913 R15 2.02975 0.00039 0.00000 0.00346 0.00346 2.03321 R16 2.03119 0.00021 0.00000 0.00286 0.00286 2.03405 A1 1.80637 0.00069 0.00000 0.07238 0.07247 1.87884 A2 2.09376 -0.00011 0.00000 0.00211 0.00292 2.09667 A3 2.05317 0.00059 0.00000 0.00237 0.00162 2.05479 A4 1.77162 -0.00081 0.00000 -0.05589 -0.05560 1.71603 A5 1.63623 -0.00122 0.00000 -0.00054 -0.00194 1.63429 A6 1.99006 0.00024 0.00000 -0.01563 -0.01606 1.97400 A7 2.11810 0.00149 0.00000 -0.05022 -0.05178 2.06631 A8 2.04944 -0.00082 0.00000 0.01025 0.01061 2.06004 A9 2.04458 -0.00078 0.00000 0.02115 0.02074 2.06532 A10 1.83539 -0.00039 0.00000 0.02371 0.02024 1.85563 A11 2.04471 -0.00004 0.00000 0.03389 0.03519 2.07990 A12 2.09664 0.00026 0.00000 -0.02691 -0.02743 2.06921 A13 1.78780 0.00129 0.00000 -0.01923 -0.01882 1.76898 A14 1.60851 -0.00165 0.00000 0.01507 0.01691 1.62542 A15 1.98702 0.00023 0.00000 -0.02174 -0.02199 1.96503 A16 1.79025 0.00073 0.00000 0.05828 0.05469 1.84494 A17 1.64649 -0.00062 0.00000 0.03326 0.03347 1.67996 A18 1.70538 0.00213 0.00000 0.05332 0.05821 1.76359 A19 2.06450 -0.00154 0.00000 -0.00252 -0.00523 2.05926 A20 2.11876 -0.00031 0.00000 -0.07269 -0.07635 2.04241 A21 1.99178 0.00076 0.00000 0.00572 0.00117 1.99295 A22 2.08073 0.00266 0.00000 0.01579 0.01303 2.09376 A23 2.05769 -0.00076 0.00000 -0.01861 -0.01812 2.03957 A24 2.06943 -0.00193 0.00000 -0.02153 -0.02172 2.04772 A25 1.82396 -0.00029 0.00000 -0.00609 -0.00952 1.81445 A26 1.64542 -0.00362 0.00000 -0.01988 -0.01845 1.62697 A27 1.76703 0.00222 0.00000 -0.00205 -0.00078 1.76624 A28 2.06616 0.00107 0.00000 0.03966 0.03977 2.10593 A29 2.06572 -0.00010 0.00000 -0.00669 -0.00611 2.05962 A30 1.99355 -0.00004 0.00000 -0.01683 -0.01736 1.97619 D1 1.15825 -0.00033 0.00000 -0.06695 -0.06799 1.09027 D2 -1.57594 0.00019 0.00000 -0.02100 -0.02201 -1.59795 D3 3.11363 -0.00090 0.00000 -0.08401 -0.08403 3.02961 D4 0.37944 -0.00039 0.00000 -0.03806 -0.03805 0.34139 D5 -0.61553 0.00050 0.00000 -0.10942 -0.10993 -0.72546 D6 2.93346 0.00101 0.00000 -0.06347 -0.06396 2.86950 D7 -0.17250 -0.00013 0.00000 0.08626 0.08569 -0.08681 D8 -2.28048 0.00005 0.00000 0.05254 0.05209 -2.22839 D9 1.98262 0.00062 0.00000 0.07543 0.07475 2.05737 D10 -2.35350 0.00005 0.00000 0.07813 0.07850 -2.27500 D11 1.82171 0.00023 0.00000 0.04440 0.04490 1.86661 D12 -0.19838 0.00081 0.00000 0.06730 0.06757 -0.13081 D13 1.91476 0.00025 0.00000 0.10391 0.10385 2.01861 D14 -0.19321 0.00043 0.00000 0.07018 0.07025 -0.12296 D15 -2.21330 0.00101 0.00000 0.09308 0.09291 -2.12039 D16 -0.96645 0.00094 0.00000 -0.02075 -0.02071 -0.98716 D17 -2.93752 -0.00038 0.00000 -0.03025 -0.03019 -2.96771 D18 0.80815 -0.00123 0.00000 0.00237 0.00152 0.80967 D19 1.76882 0.00041 0.00000 -0.06895 -0.06914 1.69968 D20 -0.20225 -0.00090 0.00000 -0.07844 -0.07863 -0.28087 D21 -2.73976 -0.00176 0.00000 -0.04582 -0.04691 -2.78667 D22 -0.24534 0.00170 0.00000 0.15763 0.15706 -0.08827 D23 1.85350 0.00005 0.00000 0.17775 0.17730 2.03080 D24 -2.42121 0.00102 0.00000 0.19758 0.19673 -2.22448 D25 1.90057 0.00208 0.00000 0.19718 0.19676 2.09733 D26 -2.28378 0.00044 0.00000 0.21731 0.21700 -2.06678 D27 -0.27531 0.00141 0.00000 0.23714 0.23643 -0.03888 D28 -2.37547 0.00207 0.00000 0.17585 0.17557 -2.19990 D29 -0.27664 0.00043 0.00000 0.19597 0.19581 -0.08083 D30 1.73184 0.00140 0.00000 0.21581 0.21524 1.94707 D31 1.24041 -0.00201 0.00000 -0.10419 -0.10530 1.13511 D32 -1.48852 -0.00148 0.00000 -0.03562 -0.03557 -1.52409 D33 -0.53994 -0.00118 0.00000 -0.17761 -0.17706 -0.71700 D34 3.01432 -0.00064 0.00000 -0.10904 -0.10733 2.90699 D35 3.11295 0.00103 0.00000 -0.02725 -0.03142 3.08153 D36 0.38402 0.00156 0.00000 0.04131 0.03831 0.42234 D37 -1.04687 0.00248 0.00000 0.01636 0.01702 -1.02986 D38 0.75325 -0.00163 0.00000 0.00425 0.00401 0.75726 D39 -2.99506 -0.00003 0.00000 0.02635 0.02734 -2.96772 D40 1.67929 0.00222 0.00000 -0.05190 -0.05214 1.62715 D41 -2.80378 -0.00188 0.00000 -0.06401 -0.06514 -2.86892 D42 -0.26890 -0.00028 0.00000 -0.04190 -0.04181 -0.31071 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.295327 0.001800 NO RMS Displacement 0.090045 0.001200 NO Predicted change in Energy=-2.304913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538902 -2.661047 -0.009741 2 6 0 -1.379805 -1.548047 -0.110311 3 6 0 -0.828765 -0.338920 -0.508214 4 6 0 0.635303 0.055645 0.773486 5 6 0 0.572136 -0.953440 1.744026 6 6 0 0.826462 -2.263808 1.393510 7 1 0 -0.912471 -3.585067 0.393776 8 1 0 -2.272123 -1.529265 0.498327 9 1 0 -0.089834 -0.782832 2.585758 10 1 0 1.650742 -2.508705 0.746819 11 1 0 0.611996 -3.031311 2.117055 12 1 0 0.197376 -2.804481 -0.782848 13 1 0 -1.420782 0.556199 -0.435585 14 1 0 -0.168167 -0.329497 -1.356641 15 1 0 1.434794 0.015257 0.054291 16 1 0 0.373123 1.051434 1.085802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398571 0.000000 3 C 2.392649 1.387068 0.000000 4 C 3.061473 2.722790 1.985430 0.000000 5 C 2.688127 2.757208 2.722635 1.401496 0.000000 6 C 1.997781 2.764309 3.171990 2.408492 1.380075 7 H 1.075265 2.149874 3.370173 3.974239 3.309486 8 H 2.131460 1.080289 2.124459 3.322767 3.158030 9 H 3.235115 3.085184 3.211812 2.124429 1.084354 10 H 2.321665 3.292681 3.525767 2.758210 2.139314 11 H 2.446410 3.335941 4.027009 3.366752 2.111466 12 H 1.077206 2.125660 2.684656 3.285465 3.154662 13 H 3.362994 2.129632 1.075638 2.437189 3.316841 14 H 2.718034 2.122797 1.075317 2.308970 3.248306 15 H 3.325985 3.223814 2.359142 1.076131 2.130201 16 H 3.976747 3.355702 2.432798 1.076046 2.119524 6 7 8 9 10 6 C 0.000000 7 H 2.401892 0.000000 8 H 3.307890 2.466963 0.000000 9 H 2.110531 3.651580 3.110774 0.000000 10 H 1.075928 2.802366 4.050916 3.064301 0.000000 11 H 1.076371 2.366503 3.632433 2.401647 1.797124 12 H 2.329080 1.795973 3.060394 3.939170 2.130642 13 H 4.043282 4.253976 2.438470 3.562715 4.497330 14 H 3.506305 3.770502 3.050734 3.969151 3.532977 15 H 2.712510 4.311292 4.040291 3.061007 2.626141 16 H 3.360212 4.860946 3.741986 2.414276 3.797606 11 12 13 14 15 11 H 0.000000 12 H 2.938162 0.000000 13 H 4.849576 3.746091 0.000000 14 H 4.469342 2.566789 1.789370 0.000000 15 H 3.770089 3.191070 2.947356 2.163116 0.000000 16 H 4.217742 4.288452 2.403740 2.857533 1.806882 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 0.375341 1.477234 -0.220548 2 6 0 1.261475 0.593619 0.403947 3 6 0 1.428300 -0.669882 -0.143496 4 6 0 -0.378428 -1.489990 -0.214824 5 6 0 -1.234042 -0.578717 0.418971 6 6 0 -1.448517 0.666304 -0.136484 7 1 0 0.145983 2.423698 0.235296 8 1 0 1.448024 0.723527 1.460047 9 1 0 -1.334121 -0.667645 1.495029 10 1 0 -1.611517 0.774403 -1.194485 11 1 0 -1.975705 1.397944 0.451182 12 1 0 0.382786 1.517296 -1.296982 13 1 0 1.976287 -1.412460 0.409032 14 1 0 1.573314 -0.754861 -1.205596 15 1 0 -0.429209 -1.568720 -1.286870 16 1 0 -0.200615 -2.424589 0.287949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804074 4.0219941 2.4982748 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 231.8726060078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983282 0.000737 -0.000772 -0.182086 Ang= 20.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.597395877 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017328378 -0.002475628 -0.011619937 2 6 0.006431925 -0.015486628 0.004269223 3 6 -0.002530781 0.007944392 -0.006476963 4 6 0.004511869 0.001187422 0.017396761 5 6 0.000001349 0.009854474 -0.005823810 6 6 0.004875354 -0.004088867 0.010521073 7 1 -0.004089756 0.000491482 -0.002829447 8 1 0.003837397 0.000218315 -0.000204887 9 1 0.004222244 -0.000772289 -0.004063566 10 1 -0.000178438 0.004034950 0.000407514 11 1 0.002079086 0.000431476 0.000506279 12 1 -0.000712390 0.001895795 0.000813171 13 1 -0.002737427 -0.001495462 -0.001551317 14 1 0.000832893 -0.002038636 0.000177838 15 1 -0.000659620 -0.000533108 0.000335262 16 1 0.001444672 0.000832310 -0.001857194 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396761 RMS 0.005744124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015976576 RMS 0.003263459 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 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19051 0.00323 0.00538 0.01725 0.02087 Eigenvalues --- 0.02440 0.02569 0.02792 0.03026 0.03145 Eigenvalues --- 0.04605 0.04807 0.05238 0.05579 0.05796 Eigenvalues --- 0.05898 0.06027 0.06489 0.07025 0.07152 Eigenvalues --- 0.07816 0.08232 0.09392 0.11681 0.15152 Eigenvalues --- 0.15786 0.20084 0.30412 0.35187 0.36086 Eigenvalues --- 0.37921 0.38170 0.38230 0.38523 0.38689 Eigenvalues --- 0.38799 0.38907 0.38965 0.40982 0.41922 Eigenvalues --- 0.46217 0.626181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62627 -0.51728 -0.23732 -0.22285 0.20749 R13 D17 D35 D42 A16 1 0.19193 0.10766 -0.10632 -0.10570 -0.09828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.20749 -0.00401 -0.19051 2 R2 -0.58335 -0.51728 -0.00052 0.00323 3 R3 0.00414 -0.00301 -0.00253 0.00538 4 R4 0.00345 -0.00352 0.00125 0.01725 5 R5 -0.06418 -0.23732 -0.00128 0.02087 6 R6 0.00003 -0.00170 0.00139 0.02440 7 R7 0.57678 0.62627 0.00045 0.02569 8 R8 -0.00420 0.00034 -0.00142 0.02792 9 R9 -0.00350 0.00262 -0.00158 0.03026 10 R10 -0.06441 -0.22285 -0.00081 0.03145 11 R11 -0.00349 0.00289 0.00079 0.04605 12 R12 -0.00420 0.00100 0.00205 0.04807 13 R13 0.06348 0.19193 0.00722 0.05238 14 R14 0.00006 0.00208 0.00223 0.05579 15 R15 0.00344 -0.00278 -0.00020 0.05796 16 R16 0.00415 -0.00281 0.00388 0.05898 17 A1 0.11170 0.08945 -0.00098 0.06027 18 A2 -0.05114 -0.02320 -0.00369 0.06489 19 A3 -0.02605 -0.05359 -0.00184 0.07025 20 A4 0.04489 -0.01184 0.00115 0.07152 21 A5 0.00721 0.05173 0.00182 0.07816 22 A6 -0.02097 0.00096 0.00033 0.08232 23 A7 0.00647 0.00263 0.00316 0.09392 24 A8 -0.01214 -0.00332 -0.00095 0.11681 25 A9 0.00521 -0.00664 -0.00764 0.15152 26 A10 -0.10399 -0.07770 -0.00832 0.15786 27 A11 0.04983 0.04393 0.00121 0.20084 28 A12 0.02844 0.04309 0.00303 0.30412 29 A13 -0.04702 -0.02696 0.00349 0.35187 30 A14 -0.01167 -0.03126 0.00281 0.36086 31 A15 0.02199 -0.00523 -0.00010 0.37921 32 A16 -0.10775 -0.09828 0.00038 0.38170 33 A17 -0.01026 -0.01770 -0.00038 0.38230 34 A18 -0.04995 -0.00711 -0.00076 0.38523 35 A19 0.03009 0.03845 0.00144 0.38689 36 A20 0.05209 0.04451 -0.00070 0.38799 37 A21 0.02530 -0.00470 -0.00129 0.38907 38 A22 -0.00756 -0.00481 0.00049 0.38965 39 A23 0.01190 0.00800 0.00387 0.40982 40 A24 -0.00566 -0.00801 0.01330 0.41922 41 A25 0.10719 0.09234 0.00669 0.46217 42 A26 0.00689 0.02094 0.01983 0.62618 43 A27 0.04832 -0.00036 0.000001000.00000 44 A28 -0.02624 -0.03636 0.000001000.00000 45 A29 -0.04500 -0.02761 0.000001000.00000 46 A30 -0.02052 -0.00047 0.000001000.00000 47 D1 0.05027 0.03900 0.000001000.00000 48 D2 0.04999 0.05780 0.000001000.00000 49 D3 0.16235 0.07731 0.000001000.00000 50 D4 0.16208 0.09610 0.000001000.00000 51 D5 -0.01597 -0.05505 0.000001000.00000 52 D6 -0.01625 -0.03626 0.000001000.00000 53 D7 -0.00463 0.00114 0.000001000.00000 54 D8 -0.00350 0.01164 0.000001000.00000 55 D9 0.00864 0.00709 0.000001000.00000 56 D10 -0.01455 -0.00317 0.000001000.00000 57 D11 -0.01342 0.00734 0.000001000.00000 58 D12 -0.00128 0.00278 0.000001000.00000 59 D13 -0.00057 -0.01229 0.000001000.00000 60 D14 0.00055 -0.00179 0.000001000.00000 61 D15 0.01269 -0.00634 0.000001000.00000 62 D16 0.05885 0.04078 0.000001000.00000 63 D17 0.16734 0.10766 0.000001000.00000 64 D18 -0.00831 -0.02749 0.000001000.00000 65 D19 0.05460 0.02281 0.000001000.00000 66 D20 0.16309 0.08969 0.000001000.00000 67 D21 -0.01256 -0.04547 0.000001000.00000 68 D22 0.00408 0.01389 0.000001000.00000 69 D23 0.00020 0.01895 0.000001000.00000 70 D24 0.01288 0.00770 0.000001000.00000 71 D25 -0.00989 0.01515 0.000001000.00000 72 D26 -0.01377 0.02021 0.000001000.00000 73 D27 -0.00109 0.00896 0.000001000.00000 74 D28 0.00296 -0.00185 0.000001000.00000 75 D29 -0.00092 0.00321 0.000001000.00000 76 D30 0.01176 -0.00804 0.000001000.00000 77 D31 -0.05863 -0.05519 0.000001000.00000 78 D32 -0.05435 -0.04250 0.000001000.00000 79 D33 0.00879 0.01154 0.000001000.00000 80 D34 0.01307 0.02423 0.000001000.00000 81 D35 -0.16489 -0.10632 0.000001000.00000 82 D36 -0.16060 -0.09362 0.000001000.00000 83 D37 -0.05329 -0.04924 0.000001000.00000 84 D38 0.01597 0.02351 0.000001000.00000 85 D39 -0.16269 -0.09724 0.000001000.00000 86 D40 -0.05288 -0.05769 0.000001000.00000 87 D41 0.01638 0.01506 0.000001000.00000 88 D42 -0.16229 -0.10570 0.000001000.00000 RFO step: Lambda0=8.444818014D-05 Lambda=-4.83504069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04144355 RMS(Int)= 0.00099111 Iteration 2 RMS(Cart)= 0.00106473 RMS(Int)= 0.00041961 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00041961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64292 -0.01177 0.00000 -0.02554 -0.02496 2.61796 R2 3.77526 0.01598 0.00000 0.09782 0.09791 3.87317 R3 2.03196 -0.00006 0.00000 -0.00106 -0.00106 2.03090 R4 2.03562 -0.00132 0.00000 -0.00258 -0.00258 2.03304 R5 2.62118 0.00786 0.00000 0.01016 0.01030 2.63148 R6 2.04145 -0.00328 0.00000 -0.00170 -0.00170 2.03975 R7 3.75192 0.00939 0.00000 0.10539 0.10525 3.85717 R8 2.03266 0.00016 0.00000 -0.00056 -0.00056 2.03210 R9 2.03205 0.00035 0.00000 0.00037 0.00037 2.03242 R10 2.64844 -0.00772 0.00000 -0.02944 -0.02957 2.61887 R11 2.03359 -0.00069 0.00000 -0.00188 -0.00188 2.03171 R12 2.03343 -0.00012 0.00000 -0.00183 -0.00183 2.03160 R13 2.60796 0.00450 0.00000 0.02022 0.01971 2.62767 R14 2.04913 -0.00585 0.00000 -0.01114 -0.01114 2.03799 R15 2.03321 -0.00130 0.00000 -0.00251 -0.00251 2.03070 R16 2.03405 -0.00038 0.00000 -0.00210 -0.00210 2.03194 A1 1.87884 -0.00465 0.00000 -0.05675 -0.05633 1.82251 A2 2.09667 -0.00156 0.00000 -0.00050 -0.00008 2.09659 A3 2.05479 0.00009 0.00000 -0.00399 -0.00421 2.05059 A4 1.71603 0.00625 0.00000 0.03624 0.03594 1.75197 A5 1.63429 0.00013 0.00000 0.01405 0.01337 1.64766 A6 1.97400 0.00075 0.00000 0.01139 0.01097 1.98498 A7 2.06631 0.00485 0.00000 0.02944 0.02873 2.09504 A8 2.06004 -0.00149 0.00000 -0.00272 -0.00278 2.05726 A9 2.06532 -0.00272 0.00000 -0.00787 -0.00816 2.05716 A10 1.85563 0.00106 0.00000 -0.01155 -0.01193 1.84370 A11 2.07990 -0.00045 0.00000 -0.00960 -0.00918 2.07073 A12 2.06921 -0.00204 0.00000 -0.00689 -0.00718 2.06202 A13 1.76898 0.00039 0.00000 0.00539 0.00519 1.77417 A14 1.62542 0.00104 0.00000 0.01233 0.01262 1.63804 A15 1.96503 0.00104 0.00000 0.01471 0.01460 1.97963 A16 1.84494 -0.00260 0.00000 -0.03353 -0.03392 1.81102 A17 1.67996 -0.00111 0.00000 0.00732 0.00728 1.68724 A18 1.76359 0.00254 0.00000 -0.04557 -0.04414 1.71945 A19 2.05926 0.00047 0.00000 0.00278 0.00266 2.06193 A20 2.04241 0.00107 0.00000 0.04345 0.04171 2.08413 A21 1.99295 -0.00081 0.00000 -0.00178 -0.00259 1.99035 A22 2.09376 0.00428 0.00000 0.00168 0.00150 2.09526 A23 2.03957 -0.00117 0.00000 0.01112 0.01104 2.05061 A24 2.04772 -0.00279 0.00000 0.00245 0.00201 2.04972 A25 1.81445 0.00144 0.00000 0.01390 0.01299 1.82743 A26 1.62697 0.00078 0.00000 0.01986 0.02053 1.64750 A27 1.76624 0.00022 0.00000 -0.01782 -0.01752 1.74873 A28 2.10593 -0.00298 0.00000 -0.02372 -0.02376 2.08217 A29 2.05962 0.00063 0.00000 0.00520 0.00532 2.06494 A30 1.97619 0.00095 0.00000 0.00919 0.00916 1.98535 D1 1.09027 -0.00197 0.00000 0.05053 0.05053 1.14080 D2 -1.59795 -0.00272 0.00000 0.00876 0.00853 -1.58942 D3 3.02961 0.00172 0.00000 0.05460 0.05490 3.08451 D4 0.34139 0.00097 0.00000 0.01283 0.01290 0.35429 D5 -0.72546 0.00072 0.00000 0.07050 0.07037 -0.65509 D6 2.86950 -0.00003 0.00000 0.02873 0.02837 2.89788 D7 -0.08681 -0.00107 0.00000 -0.04162 -0.04152 -0.12833 D8 -2.22839 0.00149 0.00000 -0.02633 -0.02652 -2.25491 D9 2.05737 0.00029 0.00000 -0.03793 -0.03805 2.01932 D10 -2.27500 -0.00051 0.00000 -0.03596 -0.03547 -2.31047 D11 1.86661 0.00205 0.00000 -0.02067 -0.02048 1.84614 D12 -0.13081 0.00085 0.00000 -0.03227 -0.03200 -0.16281 D13 2.01861 -0.00214 0.00000 -0.05511 -0.05506 1.96356 D14 -0.12296 0.00042 0.00000 -0.03981 -0.04006 -0.16302 D15 -2.12039 -0.00078 0.00000 -0.05141 -0.05159 -2.17197 D16 -0.98716 -0.00262 0.00000 -0.02655 -0.02686 -1.01402 D17 -2.96771 -0.00364 0.00000 -0.01953 -0.01976 -2.98748 D18 0.80967 -0.00157 0.00000 -0.02173 -0.02199 0.78768 D19 1.69968 -0.00154 0.00000 0.01673 0.01654 1.71622 D20 -0.28087 -0.00256 0.00000 0.02375 0.02364 -0.25724 D21 -2.78667 -0.00049 0.00000 0.02155 0.02141 -2.76526 D22 -0.08827 -0.00067 0.00000 -0.05558 -0.05584 -0.14411 D23 2.03080 -0.00138 0.00000 -0.05974 -0.06016 1.97065 D24 -2.22448 -0.00196 0.00000 -0.06954 -0.07031 -2.29479 D25 2.09733 -0.00051 0.00000 -0.06902 -0.06902 2.02831 D26 -2.06678 -0.00122 0.00000 -0.07318 -0.07334 -2.14012 D27 -0.03888 -0.00180 0.00000 -0.08299 -0.08349 -0.12237 D28 -2.19990 0.00088 0.00000 -0.05006 -0.04995 -2.24985 D29 -0.08083 0.00017 0.00000 -0.05422 -0.05427 -0.13510 D30 1.94707 -0.00042 0.00000 -0.06403 -0.06442 1.88266 D31 1.13511 -0.00307 0.00000 0.03768 0.03738 1.17248 D32 -1.52409 -0.00295 0.00000 0.00335 0.00328 -1.52081 D33 -0.71700 -0.00028 0.00000 0.04880 0.04876 -0.66824 D34 2.90699 -0.00016 0.00000 0.01447 0.01467 2.92166 D35 3.08153 -0.00111 0.00000 -0.01860 -0.01975 3.06178 D36 0.42234 -0.00099 0.00000 -0.05293 -0.05385 0.36849 D37 -1.02986 -0.00063 0.00000 -0.01356 -0.01344 -1.04330 D38 0.75726 0.00012 0.00000 0.01083 0.01066 0.76792 D39 -2.96772 -0.00216 0.00000 -0.00340 -0.00312 -2.97084 D40 1.62715 -0.00031 0.00000 0.02325 0.02306 1.65021 D41 -2.86892 0.00045 0.00000 0.04764 0.04717 -2.82176 D42 -0.31071 -0.00183 0.00000 0.03341 0.03339 -0.27733 Item Value Threshold Converged? Maximum Force 0.015977 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.159250 0.001800 NO RMS Displacement 0.041624 0.001200 NO Predicted change in Energy=-2.651835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547214 -2.684035 -0.051200 2 6 0 -1.366193 -1.567636 -0.097727 3 6 0 -0.848227 -0.339490 -0.500818 4 6 0 0.681669 0.062443 0.789165 5 6 0 0.570396 -0.928470 1.751598 6 6 0 0.817398 -2.255254 1.416724 7 1 0 -0.931822 -3.620498 0.309504 8 1 0 -2.249464 -1.563546 0.522676 9 1 0 -0.086478 -0.740512 2.586018 10 1 0 1.670461 -2.494056 0.808432 11 1 0 0.570448 -3.016847 2.134479 12 1 0 0.193445 -2.789159 -0.824378 13 1 0 -1.459787 0.538384 -0.392715 14 1 0 -0.216864 -0.316205 -1.371200 15 1 0 1.476209 -0.016887 0.069216 16 1 0 0.417104 1.073885 1.039734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385366 0.000000 3 C 2.406170 1.392520 0.000000 4 C 3.124022 2.763598 2.041124 0.000000 5 C 2.753387 2.752982 2.726310 1.385845 0.000000 6 C 2.049591 2.744895 3.181419 2.404990 1.390505 7 H 1.074706 2.137465 3.380624 4.049380 3.403425 8 H 2.117188 1.079391 2.123515 3.362498 3.140889 9 H 3.308244 3.086144 3.204627 2.112691 1.078457 10 H 2.386031 3.301613 3.563717 2.741126 2.133252 11 H 2.477323 3.291434 4.015678 3.362182 2.123185 12 H 1.075840 2.110122 2.681539 3.312631 3.199985 13 H 3.366512 2.128637 1.075339 2.491825 3.297178 14 H 2.730961 2.123386 1.075512 2.370214 3.278187 15 H 3.349988 3.242212 2.414956 1.075135 2.117047 16 H 4.030138 3.384021 2.443766 1.075079 2.130652 6 7 8 9 10 6 C 0.000000 7 H 2.479838 0.000000 8 H 3.268551 2.452075 0.000000 9 H 2.116290 3.767152 3.100527 0.000000 10 H 1.074599 2.879180 4.038975 3.053123 0.000000 11 H 1.075258 2.439619 3.558356 2.411875 1.800483 12 H 2.386821 1.800844 3.047046 3.988247 2.221426 13 H 4.032872 4.250665 2.424797 3.520568 4.520719 14 H 3.549948 3.775484 3.045339 3.982036 3.613285 15 H 2.694457 4.340779 4.059362 3.049576 2.592401 16 H 3.374245 4.938630 3.786024 2.436519 3.788748 11 12 13 14 15 11 H 0.000000 12 H 2.991456 0.000000 13 H 4.811261 3.740595 0.000000 14 H 4.494787 2.565711 1.797947 0.000000 15 H 3.753062 3.182686 3.023537 2.242964 0.000000 16 H 4.237461 4.295120 2.421030 2.854272 1.803717 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 0.921609 1.259350 -0.242170 2 6 0 1.376737 0.123151 0.406792 3 6 0 1.106513 -1.136663 -0.121375 4 6 0 -0.927494 -1.258650 -0.240214 5 6 0 -1.365196 -0.122781 0.422195 6 6 0 -1.120386 1.135413 -0.116806 7 1 0 1.083694 2.229415 0.191068 8 1 0 1.580804 0.193669 1.464368 9 1 0 -1.495922 -0.188866 1.490658 10 1 0 -1.277355 1.297024 -1.167523 11 1 0 -1.326581 1.998978 0.489756 12 1 0 0.938620 1.257258 -1.317873 13 1 0 1.342034 -2.004305 0.468609 14 1 0 1.249632 -1.285626 -1.176862 15 1 0 -0.989145 -1.275170 -1.313453 16 1 0 -1.056477 -2.221299 0.220724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476452 3.9406820 2.4622895 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 230.7789463736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983287 -0.000639 0.001313 0.182058 Ang= -20.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724607. 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) = -231.599933983 A.U. after 14 cycles NFock= 14 Conv=0.65D-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 -0.006511350 -0.001325996 -0.007199130 2 6 -0.000071024 0.000460285 -0.000793412 3 6 -0.005673896 -0.002653419 -0.004809993 4 6 0.001072402 0.005031199 0.006222434 5 6 0.002168133 -0.004932771 -0.002203085 6 6 0.001984245 0.002779000 0.010189928 7 1 -0.001489279 0.000699077 0.000025713 8 1 0.003089544 0.000298274 0.000398558 9 1 0.000543314 -0.000257672 -0.001704047 10 1 -0.001579286 0.001103623 -0.003034603 11 1 0.002469415 0.000390540 0.001320336 12 1 0.001703247 0.000392655 0.001429718 13 1 -0.001168969 -0.000759401 -0.001101908 14 1 0.003005548 -0.000220521 0.001907174 15 1 -0.001662379 -0.001037275 -0.002187185 16 1 0.002120334 0.000032400 0.001539502 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189928 RMS 0.003051329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007232777 RMS 0.001612982 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 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19017 -0.00050 0.00936 0.01779 0.02100 Eigenvalues --- 0.02447 0.02580 0.02767 0.03118 0.03193 Eigenvalues --- 0.04595 0.04730 0.05462 0.05565 0.05811 Eigenvalues --- 0.06023 0.06379 0.06538 0.07024 0.07370 Eigenvalues --- 0.07839 0.08272 0.09460 0.11906 0.15209 Eigenvalues --- 0.16296 0.20212 0.30506 0.35220 0.36088 Eigenvalues --- 0.37922 0.38172 0.38232 0.38527 0.38692 Eigenvalues --- 0.38800 0.38909 0.38966 0.40981 0.42144 Eigenvalues --- 0.46205 0.621981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62098 -0.52044 -0.23985 -0.22040 0.20809 R13 D17 D42 D35 D39 1 0.19112 0.11214 -0.11069 -0.10367 -0.10245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06403 0.20809 -0.00138 -0.19017 2 R2 -0.58041 -0.52044 -0.00284 -0.00050 3 R3 0.00416 -0.00293 -0.00091 0.00936 4 R4 0.00346 -0.00352 -0.00013 0.01779 5 R5 -0.06578 -0.23985 -0.00023 0.02100 6 R6 0.00001 -0.00196 0.00029 0.02447 7 R7 0.57876 0.62098 0.00019 0.02580 8 R8 -0.00418 0.00046 -0.00088 0.02767 9 R9 -0.00347 0.00258 0.00023 0.03118 10 R10 -0.06294 -0.22040 0.00019 0.03193 11 R11 -0.00347 0.00313 0.00173 0.04595 12 R12 -0.00418 0.00095 -0.00142 0.04730 13 R13 0.06477 0.19112 0.00005 0.05462 14 R14 0.00000 0.00222 -0.00054 0.05565 15 R15 0.00345 -0.00262 -0.00027 0.05811 16 R16 0.00416 -0.00276 0.00009 0.06023 17 A1 0.10846 0.09346 0.00163 0.06379 18 A2 -0.05098 -0.02654 -0.00141 0.06538 19 A3 -0.02319 -0.04844 -0.00023 0.07024 20 A4 0.04697 -0.01240 -0.00160 0.07370 21 A5 0.00875 0.04916 0.00080 0.07839 22 A6 -0.02157 0.00003 0.00182 0.08272 23 A7 0.00757 0.00440 -0.00010 0.09460 24 A8 -0.01308 -0.00428 -0.00016 0.11906 25 A9 0.00540 -0.00704 -0.00048 0.15209 26 A10 -0.10744 -0.08080 0.00189 0.16296 27 A11 0.04957 0.04276 -0.00110 0.20212 28 A12 0.02935 0.04728 0.00036 0.30506 29 A13 -0.04673 -0.02584 0.00324 0.35220 30 A14 -0.01083 -0.03348 0.00004 0.36088 31 A15 0.02287 -0.00533 0.00012 0.37922 32 A16 -0.10689 -0.09443 0.00027 0.38172 33 A17 -0.00924 -0.02200 0.00003 0.38232 34 A18 -0.04820 -0.00049 0.00027 0.38527 35 A19 0.02623 0.03495 -0.00026 0.38692 36 A20 0.04607 0.03913 0.00029 0.38800 37 A21 0.02199 -0.00754 0.00018 0.38909 38 A22 -0.00773 -0.00601 0.00021 0.38966 39 A23 0.01327 0.00901 -0.00049 0.40981 40 A24 -0.00584 -0.00738 -0.00225 0.42144 41 A25 0.10747 0.09333 0.00286 0.46205 42 A26 0.00980 0.02131 0.01307 0.62198 43 A27 0.04690 0.00051 0.000001000.00000 44 A28 -0.02948 -0.03960 0.000001000.00000 45 A29 -0.04435 -0.02641 0.000001000.00000 46 A30 -0.02158 -0.00119 0.000001000.00000 47 D1 0.05153 0.03286 0.000001000.00000 48 D2 0.05066 0.05291 0.000001000.00000 49 D3 0.16359 0.07150 0.000001000.00000 50 D4 0.16272 0.09156 0.000001000.00000 51 D5 -0.01429 -0.06252 0.000001000.00000 52 D6 -0.01516 -0.04246 0.000001000.00000 53 D7 -0.00520 0.00624 0.000001000.00000 54 D8 -0.00455 0.01714 0.000001000.00000 55 D9 0.00745 0.01328 0.000001000.00000 56 D10 -0.01327 0.00340 0.000001000.00000 57 D11 -0.01262 0.01430 0.000001000.00000 58 D12 -0.00062 0.01044 0.000001000.00000 59 D13 -0.00114 -0.00623 0.000001000.00000 60 D14 -0.00050 0.00467 0.000001000.00000 61 D15 0.01150 0.00081 0.000001000.00000 62 D16 0.05689 0.04494 0.000001000.00000 63 D17 0.16574 0.11214 0.000001000.00000 64 D18 -0.01016 -0.02565 0.000001000.00000 65 D19 0.05350 0.02552 0.000001000.00000 66 D20 0.16235 0.09272 0.000001000.00000 67 D21 -0.01355 -0.04507 0.000001000.00000 68 D22 0.00634 0.01779 0.000001000.00000 69 D23 0.00061 0.02037 0.000001000.00000 70 D24 0.01152 0.00761 0.000001000.00000 71 D25 -0.00771 0.01788 0.000001000.00000 72 D26 -0.01344 0.02046 0.000001000.00000 73 D27 -0.00253 0.00770 0.000001000.00000 74 D28 0.00522 -0.00069 0.000001000.00000 75 D29 -0.00051 0.00189 0.000001000.00000 76 D30 0.01040 -0.01086 0.000001000.00000 77 D31 -0.05484 -0.05676 0.000001000.00000 78 D32 -0.05275 -0.04443 0.000001000.00000 79 D33 0.01229 0.01445 0.000001000.00000 80 D34 0.01438 0.02679 0.000001000.00000 81 D35 -0.16579 -0.10367 0.000001000.00000 82 D36 -0.16370 -0.09134 0.000001000.00000 83 D37 -0.05699 -0.05173 0.000001000.00000 84 D38 0.01192 0.01799 0.000001000.00000 85 D39 -0.16581 -0.10245 0.000001000.00000 86 D40 -0.05430 -0.05997 0.000001000.00000 87 D41 0.01461 0.00975 0.000001000.00000 88 D42 -0.16312 -0.11069 0.000001000.00000 RFO step: Lambda0=1.006915361D-05 Lambda=-3.45420549D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.10613399 RMS(Int)= 0.00625867 Iteration 2 RMS(Cart)= 0.00685994 RMS(Int)= 0.00167114 Iteration 3 RMS(Cart)= 0.00002545 RMS(Int)= 0.00167097 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00167097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61796 -0.00204 0.00000 -0.00816 -0.00783 2.61013 R2 3.87317 0.00723 0.00000 0.10458 0.10414 3.97730 R3 2.03090 -0.00007 0.00000 -0.00305 -0.00305 2.02785 R4 2.03304 0.00011 0.00000 0.00011 0.00011 2.03315 R5 2.63148 -0.00178 0.00000 -0.02711 -0.02752 2.60396 R6 2.03975 -0.00230 0.00000 -0.00199 -0.00199 2.03776 R7 3.85717 0.00530 0.00000 0.11802 0.11820 3.97537 R8 2.03210 -0.00007 0.00000 -0.00214 -0.00214 2.02996 R9 2.03242 0.00022 0.00000 -0.00321 -0.00321 2.02922 R10 2.61887 0.00034 0.00000 -0.00350 -0.00277 2.61610 R11 2.03171 0.00031 0.00000 0.00142 0.00142 2.03313 R12 2.03160 -0.00013 0.00000 -0.00305 -0.00305 2.02856 R13 2.62767 -0.00381 0.00000 -0.01454 -0.01481 2.61286 R14 2.03799 -0.00169 0.00000 0.00611 0.00611 2.04409 R15 2.03070 0.00022 0.00000 0.00015 0.00015 2.03085 R16 2.03194 0.00004 0.00000 0.00026 0.00026 2.03220 A1 1.82251 0.00038 0.00000 -0.03004 -0.03312 1.78939 A2 2.09659 -0.00070 0.00000 0.01637 0.01596 2.11255 A3 2.05059 0.00046 0.00000 -0.00121 -0.00224 2.04835 A4 1.75197 0.00103 0.00000 -0.01354 -0.01092 1.74105 A5 1.64766 -0.00205 0.00000 -0.02983 -0.03035 1.61731 A6 1.98498 0.00058 0.00000 0.02711 0.02616 2.01114 A7 2.09504 0.00170 0.00000 0.00851 0.00564 2.10068 A8 2.05726 -0.00088 0.00000 -0.00367 -0.00202 2.05524 A9 2.05716 -0.00090 0.00000 -0.00705 -0.00631 2.05086 A10 1.84370 0.00002 0.00000 -0.02939 -0.03279 1.81091 A11 2.07073 -0.00110 0.00000 -0.00515 -0.00607 2.06466 A12 2.06202 0.00112 0.00000 0.06718 0.06151 2.12353 A13 1.77417 0.00162 0.00000 0.00740 0.00906 1.78323 A14 1.63804 -0.00250 0.00000 -0.12026 -0.11623 1.52180 A15 1.97963 0.00052 0.00000 0.02369 0.02006 1.99969 A16 1.81102 0.00062 0.00000 -0.01509 -0.01797 1.79305 A17 1.68724 -0.00323 0.00000 -0.11560 -0.11525 1.57199 A18 1.71945 0.00262 0.00000 0.02845 0.03061 1.75007 A19 2.06193 0.00009 0.00000 0.02217 0.01880 2.08072 A20 2.08413 -0.00039 0.00000 0.02040 0.01952 2.10365 A21 1.99035 0.00024 0.00000 0.01332 0.01229 2.00264 A22 2.09526 0.00246 0.00000 0.01316 0.01108 2.10634 A23 2.05061 -0.00128 0.00000 -0.00174 -0.00201 2.04860 A24 2.04972 -0.00105 0.00000 0.01652 0.01615 2.06587 A25 1.82743 -0.00016 0.00000 -0.01097 -0.01591 1.81153 A26 1.64750 -0.00286 0.00000 -0.07615 -0.07436 1.57315 A27 1.74873 0.00293 0.00000 0.09990 0.10238 1.85111 A28 2.08217 0.00020 0.00000 0.01104 0.00973 2.09190 A29 2.06494 -0.00060 0.00000 -0.03090 -0.03060 2.03434 A30 1.98535 0.00047 0.00000 0.01408 0.01577 2.00112 D1 1.14080 -0.00121 0.00000 0.12091 0.11845 1.25925 D2 -1.58942 -0.00077 0.00000 0.12848 0.12707 -1.46235 D3 3.08451 0.00002 0.00000 0.09033 0.08847 -3.11020 D4 0.35429 0.00046 0.00000 0.09790 0.09709 0.45138 D5 -0.65509 0.00083 0.00000 0.17469 0.17414 -0.48095 D6 2.89788 0.00127 0.00000 0.18226 0.18276 3.08064 D7 -0.12833 -0.00001 0.00000 -0.16427 -0.16401 -0.29234 D8 -2.25491 0.00084 0.00000 -0.14608 -0.14713 -2.40205 D9 2.01932 0.00053 0.00000 -0.15962 -0.15878 1.86054 D10 -2.31047 0.00015 0.00000 -0.16430 -0.16424 -2.47471 D11 1.84614 0.00100 0.00000 -0.14611 -0.14736 1.69877 D12 -0.16281 0.00069 0.00000 -0.15965 -0.15901 -0.32182 D13 1.96356 -0.00013 0.00000 -0.18282 -0.18256 1.78100 D14 -0.16302 0.00072 0.00000 -0.16463 -0.16568 -0.32870 D15 -2.17197 0.00041 0.00000 -0.17817 -0.17733 -2.34930 D16 -1.01402 0.00090 0.00000 0.03055 0.03174 -0.98228 D17 -2.98748 -0.00056 0.00000 0.04494 0.04640 -2.94108 D18 0.78768 -0.00164 0.00000 -0.10494 -0.10725 0.68044 D19 1.71622 0.00047 0.00000 0.02376 0.02412 1.74034 D20 -0.25724 -0.00099 0.00000 0.03815 0.03878 -0.21846 D21 -2.76526 -0.00208 0.00000 -0.11173 -0.11487 -2.88013 D22 -0.14411 0.00118 0.00000 -0.13386 -0.13410 -0.27821 D23 1.97065 0.00031 0.00000 -0.15576 -0.15366 1.81698 D24 -2.29479 0.00037 0.00000 -0.16197 -0.16102 -2.45581 D25 2.02831 0.00073 0.00000 -0.14911 -0.15089 1.87742 D26 -2.14012 -0.00014 0.00000 -0.17100 -0.17045 -2.31057 D27 -0.12237 -0.00008 0.00000 -0.17722 -0.17780 -0.30017 D28 -2.24985 0.00089 0.00000 -0.15442 -0.15677 -2.40663 D29 -0.13510 0.00002 0.00000 -0.17632 -0.17634 -0.31143 D30 1.88266 0.00008 0.00000 -0.18253 -0.18369 1.69896 D31 1.17248 -0.00225 0.00000 0.06939 0.06719 1.23967 D32 -1.52081 -0.00228 0.00000 -0.00208 -0.00305 -1.52385 D33 -0.66824 0.00121 0.00000 0.20897 0.20898 -0.45926 D34 2.92166 0.00118 0.00000 0.13750 0.13875 3.06040 D35 3.06178 0.00123 0.00000 0.10328 0.10147 -3.11993 D36 0.36849 0.00120 0.00000 0.03181 0.03124 0.39972 D37 -1.04330 0.00209 0.00000 0.07966 0.08016 -0.96314 D38 0.76792 -0.00142 0.00000 -0.01556 -0.01605 0.75186 D39 -2.97084 -0.00114 0.00000 -0.02132 -0.02002 -2.99086 D40 1.65021 0.00206 0.00000 0.14653 0.14653 1.79674 D41 -2.82176 -0.00145 0.00000 0.05131 0.05031 -2.77144 D42 -0.27733 -0.00117 0.00000 0.04555 0.04635 -0.23098 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.318233 0.001800 NO RMS Displacement 0.106855 0.001200 NO Predicted change in Energy=-3.103965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506649 -2.665366 -0.130824 2 6 0 -1.367083 -1.585090 -0.109992 3 6 0 -0.928260 -0.337611 -0.497286 4 6 0 0.721448 0.024075 0.756943 5 6 0 0.559819 -0.922338 1.754286 6 6 0 0.769125 -2.264124 1.494341 7 1 0 -0.844260 -3.646997 0.141103 8 1 0 -2.214166 -1.630529 0.555734 9 1 0 -0.058462 -0.653065 2.600021 10 1 0 1.616327 -2.569692 0.907989 11 1 0 0.488368 -2.953725 2.270294 12 1 0 0.303551 -2.638649 -0.838225 13 1 0 -1.557208 0.509183 -0.294094 14 1 0 -0.258920 -0.207885 -1.326885 15 1 0 1.389828 -0.183110 -0.060295 16 1 0 0.577624 1.067037 0.966402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381223 0.000000 3 C 2.393845 1.377957 0.000000 4 C 3.086980 2.775419 2.103674 0.000000 5 C 2.780133 2.761833 2.761497 1.384382 0.000000 6 C 2.104698 2.756511 3.249484 2.404555 1.382668 7 H 1.073091 2.141927 3.371443 4.038251 3.463750 8 H 2.111366 1.078335 2.105717 3.375801 3.103716 9 H 3.421658 3.150449 3.232549 2.112751 1.081688 10 H 2.365441 3.302493 3.664957 2.747954 2.132183 11 H 2.615067 3.313853 4.063297 3.348410 2.097118 12 H 1.075897 2.105072 2.632181 3.131980 3.119698 13 H 3.347849 2.110928 1.074208 2.555833 3.275197 14 H 2.744293 2.146054 1.073815 2.314577 3.267169 15 H 3.124611 3.093311 2.363972 1.075888 2.127928 16 H 4.038612 3.460388 2.526481 1.073466 2.139788 6 7 8 9 10 6 C 0.000000 7 H 2.519246 0.000000 8 H 3.190995 2.472793 0.000000 9 H 2.122014 3.953149 3.127556 0.000000 10 H 1.074677 2.793419 3.959645 3.056363 0.000000 11 H 1.075396 2.605759 3.463272 2.387631 1.809875 12 H 2.407882 1.814750 3.049317 3.986871 2.185727 13 H 4.037519 4.239283 2.394194 3.460197 4.582117 14 H 3.639274 3.784852 3.064500 3.957141 3.753578 15 H 2.670728 4.126769 3.932338 3.065239 2.585469 16 H 3.378170 4.992493 3.903793 2.456027 3.782607 11 12 13 14 15 11 H 0.000000 12 H 3.129907 0.000000 13 H 4.769926 3.696938 0.000000 14 H 4.586695 2.542396 1.807317 0.000000 15 H 3.731030 2.795505 3.036272 2.079238 0.000000 16 H 4.227840 4.130849 2.541173 2.753979 1.810152 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 0.756006 1.348445 -0.309387 2 6 0 1.339207 0.331026 0.420348 3 6 0 1.306095 -0.966112 -0.043444 4 6 0 -0.744884 -1.349104 -0.312235 5 6 0 -1.342739 -0.328297 0.406818 6 6 0 -1.299180 0.975962 -0.050109 7 1 0 0.800173 2.366406 0.027255 8 1 0 1.454946 0.477365 1.482420 9 1 0 -1.516545 -0.498021 1.460873 10 1 0 -1.470781 1.184456 -1.090309 11 1 0 -1.656152 1.733845 0.624175 12 1 0 0.695905 1.220326 -1.375936 13 1 0 1.597762 -1.753882 0.626087 14 1 0 1.431539 -1.195849 -1.084868 15 1 0 -0.626647 -1.242539 -1.376284 16 1 0 -0.797224 -2.363632 0.034640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5825571 3.8381846 2.4497574 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 230.3499701325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997391 -0.000260 0.006166 -0.071931 Ang= -8.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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) = -231.598231702 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295582 -0.002243244 0.002605011 2 6 0.000264542 -0.001919038 -0.001677150 3 6 -0.002188651 0.007233142 0.001645564 4 6 0.000425625 -0.001026792 0.008262140 5 6 0.003982104 0.011487472 -0.004971721 6 6 -0.000355879 -0.003309039 0.003301182 7 1 -0.000282012 -0.000098942 0.000858844 8 1 0.000051195 -0.001078342 -0.003064186 9 1 0.002990298 -0.001263909 -0.003057407 10 1 -0.000675875 0.001079704 -0.000020391 11 1 0.000354808 -0.003865925 -0.002948919 12 1 -0.002125377 -0.002869088 -0.001407091 13 1 -0.000504614 0.000898711 -0.002756366 14 1 -0.004097931 -0.003771145 -0.002170977 15 1 0.003704914 0.000486041 0.005286221 16 1 -0.001247564 0.000260393 0.000115244 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487472 RMS 0.003232701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009613228 RMS 0.002280539 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 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 --- -0.19143 0.00202 0.00671 0.01912 0.02101 Eigenvalues --- 0.02450 0.02579 0.02766 0.03140 0.03273 Eigenvalues --- 0.04712 0.04896 0.05483 0.05586 0.05815 Eigenvalues --- 0.06025 0.06384 0.06689 0.07038 0.07607 Eigenvalues --- 0.08046 0.08279 0.09469 0.12124 0.15213 Eigenvalues --- 0.16201 0.20189 0.30567 0.35291 0.36062 Eigenvalues --- 0.37923 0.38178 0.38225 0.38530 0.38690 Eigenvalues --- 0.38792 0.38908 0.38970 0.40664 0.42178 Eigenvalues --- 0.46285 0.624061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62250 -0.51402 -0.23877 -0.22171 0.20768 R13 D17 D42 D35 D4 1 0.19146 0.10986 -0.10754 -0.10524 0.10408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06317 0.20768 0.00657 -0.19143 2 R2 -0.57735 -0.51402 -0.00001 0.00202 3 R3 0.00422 -0.00306 0.00330 0.00671 4 R4 0.00349 -0.00350 0.00224 0.01912 5 R5 -0.06552 -0.23877 -0.00044 0.02101 6 R6 -0.00001 -0.00227 -0.00059 0.02450 7 R7 0.58097 0.62250 0.00090 0.02579 8 R8 -0.00414 0.00030 0.00018 0.02766 9 R9 -0.00344 0.00219 0.00009 0.03140 10 R10 -0.06412 -0.22171 -0.00213 0.03273 11 R11 -0.00345 0.00277 -0.00022 0.04712 12 R12 -0.00415 0.00104 -0.00434 0.04896 13 R13 0.06670 0.19146 -0.00286 0.05483 14 R14 -0.00003 0.00214 0.00297 0.05586 15 R15 0.00350 -0.00258 0.00125 0.05815 16 R16 0.00420 -0.00261 0.00098 0.06025 17 A1 0.10748 0.09296 -0.00079 0.06384 18 A2 -0.04807 -0.02285 0.00561 0.06689 19 A3 -0.01602 -0.04459 -0.00140 0.07038 20 A4 0.04646 -0.01406 0.00553 0.07607 21 A5 0.00990 0.04952 -0.00720 0.08046 22 A6 -0.01820 0.00381 -0.00169 0.08279 23 A7 0.01718 0.01150 0.00071 0.09469 24 A8 -0.01777 -0.00788 0.00098 0.12124 25 A9 0.00136 -0.01123 -0.00355 0.15213 26 A10 -0.10630 -0.07875 -0.00335 0.16201 27 A11 0.04010 0.03723 0.00041 0.20189 28 A12 0.01993 0.03931 -0.00216 0.30567 29 A13 -0.04565 -0.02537 0.00064 0.35291 30 A14 -0.00779 -0.03693 -0.00123 0.36062 31 A15 0.01489 -0.01151 -0.00061 0.37923 32 A16 -0.10990 -0.09596 -0.00163 0.38178 33 A17 -0.00495 -0.02620 0.00006 0.38225 34 A18 -0.04667 0.00407 -0.00140 0.38530 35 A19 0.01164 0.02626 0.00022 0.38690 36 A20 0.04853 0.03925 -0.00168 0.38792 37 A21 0.01566 -0.01077 -0.00067 0.38908 38 A22 -0.01680 -0.01216 -0.00123 0.38970 39 A23 0.01789 0.01193 0.00662 0.40664 40 A24 -0.00096 -0.00398 0.00853 0.42178 41 A25 0.10534 0.09297 0.00680 0.46285 42 A26 0.01161 0.02029 0.00552 0.62406 43 A27 0.04852 0.00663 0.000001000.00000 44 A28 -0.02628 -0.03618 0.000001000.00000 45 A29 -0.04901 -0.03238 0.000001000.00000 46 A30 -0.02178 -0.00252 0.000001000.00000 47 D1 0.05344 0.04253 0.000001000.00000 48 D2 0.05133 0.06519 0.000001000.00000 49 D3 0.16711 0.08142 0.000001000.00000 50 D4 0.16500 0.10408 0.000001000.00000 51 D5 -0.01361 -0.05369 0.000001000.00000 52 D6 -0.01572 -0.03103 0.000001000.00000 53 D7 -0.01154 -0.01068 0.000001000.00000 54 D8 -0.00328 0.00723 0.000001000.00000 55 D9 0.00900 0.00243 0.000001000.00000 56 D10 -0.01677 -0.01431 0.000001000.00000 57 D11 -0.00852 0.00360 0.000001000.00000 58 D12 0.00376 -0.00120 0.000001000.00000 59 D13 -0.00660 -0.02692 0.000001000.00000 60 D14 0.00166 -0.00901 0.000001000.00000 61 D15 0.01394 -0.01380 0.000001000.00000 62 D16 0.05675 0.04289 0.000001000.00000 63 D17 0.16615 0.10986 0.000001000.00000 64 D18 -0.01492 -0.04058 0.000001000.00000 65 D19 0.05438 0.02105 0.000001000.00000 66 D20 0.16377 0.08802 0.000001000.00000 67 D21 -0.01729 -0.06243 0.000001000.00000 68 D22 0.01292 0.02128 0.000001000.00000 69 D23 0.00915 0.02889 0.000001000.00000 70 D24 0.02009 0.01299 0.000001000.00000 71 D25 -0.00713 0.01848 0.000001000.00000 72 D26 -0.01090 0.02609 0.000001000.00000 73 D27 0.00004 0.01019 0.000001000.00000 74 D28 0.00441 -0.00236 0.000001000.00000 75 D29 0.00064 0.00524 0.000001000.00000 76 D30 0.01158 -0.01065 0.000001000.00000 77 D31 -0.04949 -0.06000 0.000001000.00000 78 D32 -0.04991 -0.04706 0.000001000.00000 79 D33 0.01805 0.02007 0.000001000.00000 80 D34 0.01764 0.03300 0.000001000.00000 81 D35 -0.16372 -0.10524 0.000001000.00000 82 D36 -0.16413 -0.09231 0.000001000.00000 83 D37 -0.06067 -0.04345 0.000001000.00000 84 D38 0.00941 0.02614 0.000001000.00000 85 D39 -0.16641 -0.09781 0.000001000.00000 86 D40 -0.05633 -0.05318 0.000001000.00000 87 D41 0.01375 0.01641 0.000001000.00000 88 D42 -0.16207 -0.10754 0.000001000.00000 RFO step: Lambda0=2.249063028D-04 Lambda=-4.20164852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04472997 RMS(Int)= 0.00148853 Iteration 2 RMS(Cart)= 0.00141383 RMS(Int)= 0.00048677 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00048677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61013 0.00190 0.00000 -0.00049 -0.00043 2.60971 R2 3.97730 0.00147 0.00000 -0.00185 -0.00187 3.97543 R3 2.02785 0.00040 0.00000 0.00126 0.00126 2.02911 R4 2.03315 -0.00075 0.00000 -0.00078 -0.00078 2.03237 R5 2.60396 0.00483 0.00000 0.02535 0.02530 2.62926 R6 2.03776 -0.00189 0.00000 -0.00319 -0.00319 2.03457 R7 3.97537 0.00961 0.00000 -0.00810 -0.00810 3.96727 R8 2.02996 0.00048 0.00000 0.00134 0.00134 2.03130 R9 2.02922 -0.00133 0.00000 0.00053 0.00053 2.02975 R10 2.61610 -0.00730 0.00000 -0.00646 -0.00639 2.60972 R11 2.03313 -0.00181 0.00000 -0.00272 -0.00272 2.03041 R12 2.02856 0.00044 0.00000 0.00115 0.00115 2.02970 R13 2.61286 0.00751 0.00000 0.00525 0.00520 2.61807 R14 2.04409 -0.00441 0.00000 -0.00959 -0.00959 2.03451 R15 2.03085 -0.00083 0.00000 -0.00124 -0.00124 2.02960 R16 2.03220 0.00026 0.00000 -0.00048 -0.00048 2.03172 A1 1.78939 -0.00072 0.00000 0.00309 0.00298 1.79237 A2 2.11255 0.00036 0.00000 0.00896 0.00896 2.12151 A3 2.04835 -0.00015 0.00000 -0.00603 -0.00618 2.04217 A4 1.74105 0.00070 0.00000 -0.00912 -0.00883 1.73221 A5 1.61731 0.00110 0.00000 0.02494 0.02476 1.64207 A6 2.01114 -0.00074 0.00000 -0.01234 -0.01233 1.99881 A7 2.10068 0.00268 0.00000 -0.00249 -0.00293 2.09775 A8 2.05524 -0.00139 0.00000 0.00207 0.00232 2.05756 A9 2.05086 -0.00111 0.00000 0.00549 0.00553 2.05639 A10 1.81091 -0.00133 0.00000 0.00863 0.00842 1.81933 A11 2.06466 0.00109 0.00000 0.00554 0.00458 2.06924 A12 2.12353 -0.00272 0.00000 -0.04891 -0.05075 2.07278 A13 1.78323 0.00104 0.00000 0.01574 0.01589 1.79912 A14 1.52180 0.00392 0.00000 0.07224 0.07346 1.59527 A15 1.99969 -0.00006 0.00000 -0.00173 -0.00424 1.99544 A16 1.79305 -0.00088 0.00000 0.00115 0.00050 1.79355 A17 1.57199 0.00362 0.00000 0.06444 0.06480 1.63679 A18 1.75007 0.00008 0.00000 -0.01681 -0.01648 1.73358 A19 2.08072 -0.00279 0.00000 -0.01452 -0.01519 2.06553 A20 2.10365 0.00126 0.00000 -0.00321 -0.00346 2.10020 A21 2.00264 0.00023 0.00000 -0.00361 -0.00383 1.99881 A22 2.10634 0.00308 0.00000 0.01335 0.01320 2.11953 A23 2.04860 -0.00066 0.00000 -0.00097 -0.00098 2.04762 A24 2.06587 -0.00253 0.00000 -0.01656 -0.01650 2.04937 A25 1.81153 0.00052 0.00000 0.00405 0.00367 1.81520 A26 1.57315 0.00067 0.00000 0.01603 0.01602 1.58917 A27 1.85111 -0.00337 0.00000 -0.07551 -0.07490 1.77621 A28 2.09190 -0.00067 0.00000 0.01052 0.01014 2.10204 A29 2.03434 0.00259 0.00000 0.03152 0.03083 2.06517 A30 2.00112 -0.00087 0.00000 -0.01173 -0.01233 1.98879 D1 1.25925 -0.00126 0.00000 -0.02561 -0.02610 1.23314 D2 -1.46235 -0.00142 0.00000 -0.04016 -0.04052 -1.50287 D3 -3.11020 -0.00074 0.00000 -0.03077 -0.03097 -3.14118 D4 0.45138 -0.00090 0.00000 -0.04532 -0.04539 0.40600 D5 -0.48095 -0.00209 0.00000 -0.05461 -0.05475 -0.53570 D6 3.08064 -0.00226 0.00000 -0.06916 -0.06916 3.01147 D7 -0.29234 0.00025 0.00000 0.04265 0.04248 -0.24987 D8 -2.40205 0.00068 0.00000 0.02650 0.02656 -2.37549 D9 1.86054 0.00185 0.00000 0.04437 0.04452 1.90506 D10 -2.47471 -0.00015 0.00000 0.03535 0.03512 -2.43959 D11 1.69877 0.00028 0.00000 0.01920 0.01920 1.71797 D12 -0.32182 0.00146 0.00000 0.03707 0.03716 -0.28466 D13 1.78100 0.00027 0.00000 0.04389 0.04373 1.82473 D14 -0.32870 0.00070 0.00000 0.02773 0.02781 -0.30089 D15 -2.34930 0.00188 0.00000 0.04560 0.04578 -2.30353 D16 -0.98228 -0.00061 0.00000 -0.02808 -0.02774 -1.01002 D17 -2.94108 -0.00152 0.00000 -0.05609 -0.05563 -2.99671 D18 0.68044 0.00247 0.00000 0.05030 0.04922 0.72966 D19 1.74034 -0.00052 0.00000 -0.01436 -0.01409 1.72625 D20 -0.21846 -0.00143 0.00000 -0.04236 -0.04197 -0.26043 D21 -2.88013 0.00257 0.00000 0.06403 0.06288 -2.81725 D22 -0.27821 0.00065 0.00000 0.05638 0.05640 -0.22181 D23 1.81698 -0.00140 0.00000 0.05839 0.05891 1.87589 D24 -2.45581 -0.00042 0.00000 0.06620 0.06646 -2.38935 D25 1.87742 0.00176 0.00000 0.07304 0.07240 1.94982 D26 -2.31057 -0.00029 0.00000 0.07505 0.07491 -2.23566 D27 -0.30017 0.00068 0.00000 0.08286 0.08245 -0.21772 D28 -2.40663 0.00258 0.00000 0.08749 0.08721 -2.31941 D29 -0.31143 0.00053 0.00000 0.08950 0.08972 -0.22171 D30 1.69896 0.00151 0.00000 0.09730 0.09727 1.79624 D31 1.23967 -0.00123 0.00000 -0.02561 -0.02584 1.21383 D32 -1.52385 -0.00032 0.00000 -0.00976 -0.00982 -1.53367 D33 -0.45926 -0.00416 0.00000 -0.09826 -0.09807 -0.55732 D34 3.06040 -0.00325 0.00000 -0.08241 -0.08205 2.97835 D35 -3.11993 -0.00117 0.00000 -0.04725 -0.04754 3.11571 D36 0.39972 -0.00026 0.00000 -0.03139 -0.03152 0.36821 D37 -0.96314 -0.00135 0.00000 -0.02716 -0.02710 -0.99024 D38 0.75186 -0.00045 0.00000 -0.00195 -0.00200 0.74986 D39 -2.99086 0.00110 0.00000 0.04681 0.04733 -2.94353 D40 1.79674 -0.00186 0.00000 -0.03979 -0.03985 1.75689 D41 -2.77144 -0.00096 0.00000 -0.01458 -0.01475 -2.78619 D42 -0.23098 0.00059 0.00000 0.03418 0.03457 -0.19641 Item Value Threshold Converged? Maximum Force 0.009613 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.148033 0.001800 NO RMS Displacement 0.044768 0.001200 NO Predicted change in Energy=-2.282856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525402 -2.674372 -0.108536 2 6 0 -1.369130 -1.581145 -0.096930 3 6 0 -0.903408 -0.333533 -0.499924 4 6 0 0.717344 0.050178 0.778104 5 6 0 0.573496 -0.917967 1.752358 6 6 0 0.792580 -2.258038 1.477394 7 1 0 -0.861820 -3.647066 0.197479 8 1 0 -2.223395 -1.611212 0.557666 9 1 0 -0.051555 -0.680731 2.596235 10 1 0 1.634536 -2.561032 0.883406 11 1 0 0.490947 -2.985030 2.209807 12 1 0 0.250964 -2.684240 -0.852733 13 1 0 -1.536358 0.522938 -0.354056 14 1 0 -0.269598 -0.273199 -1.364985 15 1 0 1.451918 -0.104774 0.009449 16 1 0 0.519962 1.081339 1.004774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380998 0.000000 3 C 2.403248 1.391344 0.000000 4 C 3.123094 2.789314 2.099387 0.000000 5 C 2.784862 2.762872 2.756009 1.381002 0.000000 6 C 2.103707 2.758562 3.238808 2.412991 1.385421 7 H 1.073758 2.147573 3.386385 4.062080 3.453370 8 H 2.111235 1.076647 2.119747 3.384783 3.119371 9 H 3.393364 3.130477 3.229923 2.105002 1.076614 10 H 2.379522 3.308057 3.649180 2.769611 2.140221 11 H 2.550330 3.278996 4.039469 3.363557 2.118684 12 H 1.075487 2.100657 2.642512 3.217791 3.163897 13 H 3.362306 2.126322 1.074917 2.566020 3.311295 14 H 2.722082 2.127829 1.074098 2.381482 3.293078 15 H 3.244464 3.185796 2.420609 1.074449 2.114389 16 H 4.054332 3.445466 2.508378 1.074072 2.135175 6 7 8 9 10 6 C 0.000000 7 H 2.510901 0.000000 8 H 3.218756 2.475545 0.000000 9 H 2.110039 3.899962 3.120649 0.000000 10 H 1.074020 2.807448 3.986465 3.051593 0.000000 11 H 1.075141 2.513511 3.461878 2.398631 1.801919 12 H 2.429915 1.807836 3.043529 4.000118 2.223427 13 H 4.063494 4.260062 2.420300 3.515348 4.593120 14 H 3.625869 3.764970 3.050277 3.988094 3.730304 15 H 2.688147 4.235159 4.009716 3.046903 2.613495 16 H 3.383655 4.991879 3.869851 2.442185 3.811019 11 12 13 14 15 11 H 0.000000 12 H 3.086619 0.000000 13 H 4.794705 3.705292 0.000000 14 H 4.550999 2.519227 1.805684 0.000000 15 H 3.749789 2.973095 3.075053 2.209311 0.000000 16 H 4.241262 4.207407 2.527189 2.841467 1.807229 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 0.864216 1.298236 -0.288441 2 6 0 1.362276 0.223366 0.421310 3 6 0 1.213402 -1.069522 -0.070742 4 6 0 -0.861708 -1.304626 -0.285374 5 6 0 -1.364740 -0.220040 0.405856 6 6 0 -1.215922 1.072501 -0.070148 7 1 0 0.967174 2.304941 0.070586 8 1 0 1.508619 0.343939 1.481129 9 1 0 -1.535429 -0.342968 1.461722 10 1 0 -1.368691 1.290075 -1.110745 11 1 0 -1.457395 1.888899 0.586444 12 1 0 0.839178 1.206730 -1.359735 13 1 0 1.487671 -1.894638 0.561244 14 1 0 1.368254 -1.244532 -1.119111 15 1 0 -0.828064 -1.254894 -1.358144 16 1 0 -0.966468 -2.297035 0.111843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473492 3.8408293 2.4322999 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 229.8871797065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 0.000235 -0.002035 0.040138 Ang= 4.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724534. 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) = -231.600304295 A.U. after 14 cycles NFock= 14 Conv=0.16D-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 -0.002970617 0.000167636 -0.002696950 2 6 0.001999352 0.002386254 -0.001903804 3 6 -0.003587185 -0.004217144 0.000007029 4 6 -0.000309421 0.002236070 0.001619659 5 6 0.002778298 -0.001403359 0.001083103 6 6 -0.000007930 -0.000287068 0.002552539 7 1 -0.001770796 0.000964684 0.000866625 8 1 0.000057435 -0.000280561 -0.000718240 9 1 -0.000674596 -0.000077006 -0.000776363 10 1 -0.000534884 0.001953865 -0.001998182 11 1 0.002117493 0.000093380 0.000817038 12 1 0.000780894 -0.001647887 0.000644544 13 1 0.000473096 0.000269295 -0.000570837 14 1 0.001109612 -0.000150548 0.000474893 15 1 0.000249740 0.000181509 -0.000482444 16 1 0.000289509 -0.000189120 0.001081390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217144 RMS 0.001530713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458862 RMS 0.000893816 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 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 --- -0.19149 0.00110 0.01046 0.01946 0.02099 Eigenvalues --- 0.02522 0.02668 0.02769 0.03144 0.03341 Eigenvalues --- 0.04724 0.04991 0.05516 0.05659 0.05907 Eigenvalues --- 0.06037 0.06354 0.06774 0.07040 0.07658 Eigenvalues --- 0.08065 0.08362 0.09499 0.12131 0.15275 Eigenvalues --- 0.16355 0.20254 0.30623 0.35283 0.36078 Eigenvalues --- 0.37924 0.38180 0.38231 0.38535 0.38692 Eigenvalues --- 0.38802 0.38912 0.38972 0.41002 0.42346 Eigenvalues --- 0.46280 0.623461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62283 -0.51524 -0.23807 -0.22172 0.20752 R13 D17 D42 D35 D4 1 0.19145 0.10928 -0.10871 -0.10424 0.10318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06286 0.20752 0.00012 -0.19149 2 R2 -0.58015 -0.51524 0.00194 0.00110 3 R3 0.00416 -0.00302 0.00141 0.01046 4 R4 0.00345 -0.00349 0.00037 0.01946 5 R5 -0.06563 -0.23807 -0.00039 0.02099 6 R6 0.00000 -0.00250 0.00065 0.02522 7 R7 0.57821 0.62283 -0.00086 0.02668 8 R8 -0.00419 0.00038 0.00012 0.02769 9 R9 -0.00349 0.00215 -0.00001 0.03144 10 R10 -0.06409 -0.22172 0.00039 0.03341 11 R11 -0.00349 0.00269 0.00005 0.04724 12 R12 -0.00420 0.00098 0.00041 0.04991 13 R13 0.06615 0.19145 0.00019 0.05516 14 R14 0.00000 0.00201 -0.00031 0.05659 15 R15 0.00345 -0.00255 -0.00096 0.05907 16 R16 0.00416 -0.00258 -0.00028 0.06037 17 A1 0.10856 0.09223 0.00033 0.06354 18 A2 -0.04734 -0.02202 -0.00053 0.06774 19 A3 -0.01896 -0.04750 -0.00011 0.07040 20 A4 0.04523 -0.01455 -0.00079 0.07658 21 A5 0.00907 0.05105 0.00027 0.08065 22 A6 -0.01923 0.00318 0.00136 0.08362 23 A7 0.01331 0.00869 0.00026 0.09499 24 A8 -0.01649 -0.00674 0.00011 0.12131 25 A9 0.00310 -0.00940 -0.00026 0.15275 26 A10 -0.10523 -0.08040 0.00028 0.16355 27 A11 0.04610 0.04091 -0.00122 0.20254 28 A12 0.02676 0.04545 -0.00113 0.30623 29 A13 -0.04603 -0.02422 0.00206 0.35283 30 A14 -0.01278 -0.03886 -0.00049 0.36078 31 A15 0.02090 -0.00567 0.00006 0.37924 32 A16 -0.10761 -0.09591 0.00025 0.38180 33 A17 -0.00779 -0.02658 -0.00018 0.38231 34 A18 -0.04781 0.00234 0.00033 0.38535 35 A19 0.01834 0.03151 0.00017 0.38692 36 A20 0.04754 0.03953 0.00030 0.38802 37 A21 0.01884 -0.00941 0.00026 0.38912 38 A22 -0.01351 -0.00895 0.00024 0.38972 39 A23 0.01606 0.01015 -0.00217 0.41002 40 A24 -0.00297 -0.00521 -0.00118 0.42346 41 A25 0.10786 0.09404 0.00083 0.46280 42 A26 0.00793 0.01895 0.00663 0.62346 43 A27 0.04666 0.00397 0.000001000.00000 44 A28 -0.02480 -0.03537 0.000001000.00000 45 A29 -0.04382 -0.02778 0.000001000.00000 46 A30 -0.01870 -0.00018 0.000001000.00000 47 D1 0.05062 0.04178 0.000001000.00000 48 D2 0.05030 0.06416 0.000001000.00000 49 D3 0.16529 0.08079 0.000001000.00000 50 D4 0.16497 0.10318 0.000001000.00000 51 D5 -0.01504 -0.05433 0.000001000.00000 52 D6 -0.01536 -0.03194 0.000001000.00000 53 D7 -0.00987 -0.00682 0.000001000.00000 54 D8 -0.00536 0.00782 0.000001000.00000 55 D9 0.00655 0.00304 0.000001000.00000 56 D10 -0.01532 -0.01041 0.000001000.00000 57 D11 -0.01081 0.00423 0.000001000.00000 58 D12 0.00110 -0.00055 0.000001000.00000 59 D13 -0.00468 -0.02236 0.000001000.00000 60 D14 -0.00017 -0.00772 0.000001000.00000 61 D15 0.01175 -0.01250 0.000001000.00000 62 D16 0.05966 0.04332 0.000001000.00000 63 D17 0.16777 0.10928 0.000001000.00000 64 D18 -0.00934 -0.03535 0.000001000.00000 65 D19 0.05554 0.02155 0.000001000.00000 66 D20 0.16365 0.08751 0.000001000.00000 67 D21 -0.01346 -0.05712 0.000001000.00000 68 D22 0.01041 0.02012 0.000001000.00000 69 D23 0.00484 0.02513 0.000001000.00000 70 D24 0.01522 0.01016 0.000001000.00000 71 D25 -0.00705 0.01832 0.000001000.00000 72 D26 -0.01261 0.02333 0.000001000.00000 73 D27 -0.00224 0.00835 0.000001000.00000 74 D28 0.00485 -0.00134 0.000001000.00000 75 D29 -0.00072 0.00368 0.000001000.00000 76 D30 0.00966 -0.01130 0.000001000.00000 77 D31 -0.05274 -0.05776 0.000001000.00000 78 D32 -0.05117 -0.04543 0.000001000.00000 79 D33 0.01445 0.02025 0.000001000.00000 80 D34 0.01601 0.03257 0.000001000.00000 81 D35 -0.16601 -0.10424 0.000001000.00000 82 D36 -0.16445 -0.09192 0.000001000.00000 83 D37 -0.05570 -0.04420 0.000001000.00000 84 D38 0.01405 0.02634 0.000001000.00000 85 D39 -0.16557 -0.09968 0.000001000.00000 86 D40 -0.05317 -0.05323 0.000001000.00000 87 D41 0.01657 0.01731 0.000001000.00000 88 D42 -0.16304 -0.10871 0.000001000.00000 RFO step: Lambda0=7.867838997D-08 Lambda=-1.72334985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08201671 RMS(Int)= 0.00353714 Iteration 2 RMS(Cart)= 0.00402412 RMS(Int)= 0.00087879 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00087876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 -0.00133 0.00000 -0.00105 -0.00091 2.60880 R2 3.97543 0.00346 0.00000 -0.05217 -0.05207 3.92336 R3 2.02911 -0.00007 0.00000 0.00065 0.00065 2.02976 R4 2.03237 0.00013 0.00000 0.00063 0.00063 2.03300 R5 2.62926 -0.00295 0.00000 -0.01730 -0.01762 2.61163 R6 2.03457 -0.00047 0.00000 0.00841 0.00841 2.04298 R7 3.96727 0.00238 0.00000 -0.09828 -0.09842 3.86884 R8 2.03130 -0.00014 0.00000 -0.00223 -0.00223 2.02907 R9 2.02975 0.00026 0.00000 0.00275 0.00275 2.03250 R10 2.60972 -0.00005 0.00000 0.01253 0.01281 2.62252 R11 2.03041 0.00049 0.00000 0.00224 0.00224 2.03266 R12 2.02970 -0.00001 0.00000 0.00236 0.00236 2.03206 R13 2.61807 -0.00068 0.00000 0.01035 0.01032 2.62839 R14 2.03451 -0.00023 0.00000 0.00902 0.00902 2.04352 R15 2.02960 0.00013 0.00000 0.00197 0.00197 2.03158 R16 2.03172 -0.00010 0.00000 0.00067 0.00067 2.03239 A1 1.79237 0.00051 0.00000 0.01439 0.01269 1.80506 A2 2.12151 -0.00069 0.00000 -0.01657 -0.01693 2.10458 A3 2.04217 0.00051 0.00000 0.01170 0.01224 2.05441 A4 1.73221 0.00084 0.00000 0.02184 0.02348 1.75569 A5 1.64207 -0.00142 0.00000 -0.01912 -0.01937 1.62270 A6 1.99881 0.00019 0.00000 -0.00450 -0.00452 1.99429 A7 2.09775 0.00079 0.00000 -0.02433 -0.02498 2.07277 A8 2.05756 -0.00038 0.00000 0.01288 0.01323 2.07078 A9 2.05639 -0.00042 0.00000 0.01933 0.01923 2.07562 A10 1.81933 0.00091 0.00000 0.02215 0.01871 1.83804 A11 2.06924 -0.00023 0.00000 0.03831 0.03908 2.10833 A12 2.07278 0.00042 0.00000 -0.01191 -0.01170 2.06108 A13 1.79912 -0.00013 0.00000 -0.05699 -0.05563 1.74350 A14 1.59527 -0.00124 0.00000 0.00714 0.00840 1.60367 A15 1.99544 0.00004 0.00000 -0.01391 -0.01453 1.98092 A16 1.79355 0.00018 0.00000 0.03420 0.03129 1.82484 A17 1.63679 -0.00091 0.00000 0.02200 0.02186 1.65864 A18 1.73358 0.00124 0.00000 -0.00460 -0.00291 1.73068 A19 2.06553 -0.00021 0.00000 0.02299 0.02207 2.08760 A20 2.10020 -0.00024 0.00000 -0.04023 -0.03980 2.06040 A21 1.99881 0.00018 0.00000 -0.00826 -0.00865 1.99017 A22 2.11953 0.00057 0.00000 -0.00335 -0.00597 2.11357 A23 2.04762 -0.00026 0.00000 -0.00532 -0.00479 2.04283 A24 2.04937 -0.00049 0.00000 -0.00925 -0.00872 2.04065 A25 1.81520 0.00007 0.00000 0.01832 0.01631 1.83151 A26 1.58917 -0.00110 0.00000 0.04596 0.04653 1.63570 A27 1.77621 0.00158 0.00000 0.01675 0.01807 1.79428 A28 2.10204 0.00002 0.00000 -0.01054 -0.01212 2.08993 A29 2.06517 -0.00083 0.00000 -0.03926 -0.03917 2.02601 A30 1.98879 0.00057 0.00000 0.00936 0.00762 1.99641 D1 1.23314 -0.00141 0.00000 -0.03985 -0.04146 1.19168 D2 -1.50287 -0.00126 0.00000 -0.06584 -0.06662 -1.56949 D3 -3.14118 -0.00030 0.00000 -0.00939 -0.01063 3.13138 D4 0.40600 -0.00015 0.00000 -0.03537 -0.03579 0.37021 D5 -0.53570 -0.00020 0.00000 -0.02949 -0.03009 -0.56579 D6 3.01147 -0.00005 0.00000 -0.05548 -0.05525 2.95622 D7 -0.24987 0.00084 0.00000 0.09445 0.09417 -0.15569 D8 -2.37549 0.00114 0.00000 0.08824 0.08815 -2.28734 D9 1.90506 0.00064 0.00000 0.06574 0.06542 1.97049 D10 -2.43959 0.00108 0.00000 0.09870 0.09830 -2.34128 D11 1.71797 0.00139 0.00000 0.09249 0.09228 1.81026 D12 -0.28466 0.00088 0.00000 0.06999 0.06955 -0.21511 D13 1.82473 0.00106 0.00000 0.10398 0.10371 1.92844 D14 -0.30089 0.00137 0.00000 0.09777 0.09769 -0.20320 D15 -2.30353 0.00086 0.00000 0.07527 0.07496 -2.22857 D16 -1.01002 0.00044 0.00000 -0.07850 -0.07808 -1.08810 D17 -2.99671 0.00008 0.00000 -0.04273 -0.04186 -3.03857 D18 0.72966 -0.00035 0.00000 -0.06087 -0.06114 0.66852 D19 1.72625 0.00031 0.00000 -0.05399 -0.05424 1.67201 D20 -0.26043 -0.00006 0.00000 -0.01821 -0.01803 -0.27846 D21 -2.81725 -0.00049 0.00000 -0.03636 -0.03731 -2.85455 D22 -0.22181 0.00074 0.00000 0.14286 0.14314 -0.07867 D23 1.87589 0.00028 0.00000 0.18065 0.18114 2.05703 D24 -2.38935 0.00046 0.00000 0.17619 0.17654 -2.21281 D25 1.94982 0.00084 0.00000 0.16955 0.16920 2.11902 D26 -2.23566 0.00038 0.00000 0.20734 0.20720 -2.02847 D27 -0.21772 0.00056 0.00000 0.20289 0.20260 -0.01512 D28 -2.31941 0.00053 0.00000 0.14923 0.14926 -2.17015 D29 -0.22171 0.00007 0.00000 0.18702 0.18726 -0.03445 D30 1.79624 0.00025 0.00000 0.18257 0.18266 1.97889 D31 1.21383 -0.00166 0.00000 -0.10159 -0.10186 1.11198 D32 -1.53367 -0.00104 0.00000 -0.04889 -0.04865 -1.58232 D33 -0.55732 -0.00062 0.00000 -0.15593 -0.15606 -0.71339 D34 2.97835 0.00000 0.00000 -0.10322 -0.10285 2.87550 D35 3.11571 -0.00011 0.00000 -0.10120 -0.10221 3.01351 D36 0.36821 0.00052 0.00000 -0.04849 -0.04900 0.31921 D37 -0.99024 0.00080 0.00000 -0.00851 -0.00786 -0.99811 D38 0.74986 -0.00049 0.00000 0.05519 0.05466 0.80452 D39 -2.94353 -0.00080 0.00000 -0.02262 -0.02164 -2.96517 D40 1.75689 0.00022 0.00000 -0.06042 -0.06017 1.69672 D41 -2.78619 -0.00106 0.00000 0.00328 0.00236 -2.78384 D42 -0.19641 -0.00137 0.00000 -0.07452 -0.07394 -0.27034 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.294452 0.001800 NO RMS Displacement 0.081814 0.001200 NO Predicted change in Energy=-1.270439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569218 -2.681473 -0.074459 2 6 0 -1.378287 -1.562910 -0.081843 3 6 0 -0.849543 -0.362646 -0.517469 4 6 0 0.662813 0.069296 0.793124 5 6 0 0.591979 -0.933253 1.750105 6 6 0 0.816447 -2.264178 1.414232 7 1 0 -0.947195 -3.627101 0.267038 8 1 0 -2.249105 -1.548883 0.558667 9 1 0 -0.029408 -0.744604 2.614793 10 1 0 1.659388 -2.524349 0.799802 11 1 0 0.578310 -2.989630 2.171662 12 1 0 0.187429 -2.756593 -0.835528 13 1 0 -1.418056 0.545659 -0.449025 14 1 0 -0.169859 -0.381383 -1.350828 15 1 0 1.441241 0.041896 0.051309 16 1 0 0.364145 1.062269 1.077929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380518 0.000000 3 C 2.377351 1.382018 0.000000 4 C 3.136452 2.756039 2.047303 0.000000 5 C 2.780951 2.763051 2.746902 1.387780 0.000000 6 C 2.076151 2.747157 3.181636 2.419603 1.390884 7 H 1.074104 2.137392 3.358817 4.065987 3.438804 8 H 2.122646 1.081098 2.126969 3.339572 3.141701 9 H 3.357817 3.124250 3.260303 2.111890 1.081386 10 H 2.399106 3.305924 3.564112 2.778525 2.138697 11 H 2.541031 3.307882 4.021347 3.356268 2.099187 12 H 1.075817 2.108172 2.628203 3.296081 3.189628 13 H 3.357857 2.140669 1.073737 2.469792 3.326199 14 H 2.660642 2.113439 1.075550 2.343712 3.240485 15 H 3.387403 3.246978 2.394755 1.075635 2.134964 16 H 4.026756 3.357484 2.459413 1.075319 2.117979 6 7 8 9 10 6 C 0.000000 7 H 2.506801 0.000000 8 H 3.262092 2.469617 0.000000 9 H 2.113273 3.829240 3.130746 0.000000 10 H 1.075064 2.879962 4.035591 3.051838 0.000000 11 H 1.075496 2.522128 3.559744 2.367663 1.807545 12 H 2.387374 1.805771 3.055984 3.999979 2.212443 13 H 4.044739 4.259857 2.468439 3.602791 4.522741 14 H 3.487588 3.708966 3.054912 3.984696 3.544525 15 H 2.750618 4.383230 4.050511 3.058242 2.682060 16 H 3.373859 4.936330 3.730525 2.404501 3.823459 11 12 13 14 15 11 H 0.000000 12 H 3.041428 0.000000 13 H 4.832364 3.692132 0.000000 14 H 4.446419 2.456585 1.797401 0.000000 15 H 3.798776 3.192188 2.946132 2.177337 0.000000 16 H 4.202381 4.275073 2.403063 2.875439 1.804230 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 0.988928 1.219463 -0.237107 2 6 0 1.369322 0.075394 0.435379 3 6 0 1.082206 -1.153544 -0.127868 4 6 0 -0.960822 -1.237315 -0.230184 5 6 0 -1.389332 -0.075381 0.396095 6 6 0 -1.083830 1.176928 -0.126350 7 1 0 1.189006 2.189589 0.178255 8 1 0 1.544336 0.134308 1.500589 9 1 0 -1.574968 -0.130021 1.460026 10 1 0 -1.213639 1.362549 -1.177282 11 1 0 -1.306178 2.019372 0.504156 12 1 0 0.987963 1.190625 -1.312538 13 1 0 1.277555 -2.063135 0.408223 14 1 0 1.175242 -1.255964 -1.194481 15 1 0 -0.998777 -1.307941 -1.302826 16 1 0 -1.119372 -2.172655 0.276089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673221 3.9012441 2.4529464 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 230.6165889860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998850 -0.000057 0.000461 0.047938 Ang= -5.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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) = -231.599984474 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003265725 -0.004082464 -0.000773906 2 6 -0.003348726 -0.003107044 -0.002438016 3 6 0.001271584 0.007210985 -0.003505238 4 6 0.001816569 0.005383794 0.008545318 5 6 -0.000853339 -0.003931169 -0.004895579 6 6 0.004354010 0.005490541 0.013430298 7 1 -0.000538065 0.000420779 0.001029338 8 1 0.003744978 0.000034192 -0.002080770 9 1 0.000672359 -0.000571753 -0.003862884 10 1 -0.002621897 0.000630270 -0.003143077 11 1 0.002093417 -0.003200332 -0.001872688 12 1 -0.000685486 -0.000454994 0.000228108 13 1 -0.003473277 -0.001531525 -0.000662682 14 1 -0.000925267 -0.000874390 -0.000105260 15 1 -0.001343820 -0.002292070 -0.000270387 16 1 0.003102686 0.000875180 0.000377425 ------------------------------------------------------------------- Cartesian Forces: Max 0.013430298 RMS 0.003539415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006699231 RMS 0.001814918 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 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 --- -0.19121 0.00240 0.00872 0.01943 0.02115 Eigenvalues --- 0.02516 0.02729 0.02847 0.03182 0.03490 Eigenvalues --- 0.04719 0.04968 0.05507 0.05687 0.05982 Eigenvalues --- 0.06196 0.06444 0.06790 0.07050 0.07679 Eigenvalues --- 0.08075 0.08400 0.09473 0.11988 0.15207 Eigenvalues --- 0.16470 0.20254 0.30599 0.35189 0.36101 Eigenvalues --- 0.37923 0.38181 0.38233 0.38540 0.38696 Eigenvalues --- 0.38808 0.38914 0.38972 0.41314 0.42411 Eigenvalues --- 0.46407 0.620101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62425 -0.51625 -0.23711 -0.22184 0.20590 R13 D17 D42 D4 D35 1 0.19197 0.11161 -0.10598 0.10297 -0.10061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06207 0.20590 -0.00032 -0.19121 2 R2 -0.58074 -0.51625 -0.00028 0.00240 3 R3 0.00415 -0.00302 -0.00152 0.00872 4 R4 0.00345 -0.00349 0.00010 0.01943 5 R5 -0.06420 -0.23711 0.00013 0.02115 6 R6 0.00002 -0.00293 -0.00012 0.02516 7 R7 0.57811 0.62425 -0.00030 0.02729 8 R8 -0.00420 0.00043 0.00175 0.02847 9 R9 -0.00348 0.00218 0.00039 0.03182 10 R10 -0.06501 -0.22184 -0.00288 0.03490 11 R11 -0.00348 0.00278 -0.00104 0.04719 12 R12 -0.00419 0.00097 -0.00022 0.04968 13 R13 0.06632 0.19197 -0.00132 0.05507 14 R14 0.00002 0.00196 0.00076 0.05687 15 R15 0.00344 -0.00254 0.00099 0.05982 16 R16 0.00415 -0.00258 -0.00186 0.06196 17 A1 0.10699 0.08910 0.00409 0.06444 18 A2 -0.04714 -0.02042 0.00175 0.06790 19 A3 -0.02141 -0.04972 -0.00159 0.07050 20 A4 0.04509 -0.01453 0.00156 0.07679 21 A5 0.01071 0.05270 -0.00083 0.08075 22 A6 -0.01983 0.00186 -0.00145 0.08400 23 A7 0.00626 0.00188 -0.00035 0.09473 24 A8 -0.01371 -0.00409 -0.00081 0.11988 25 A9 0.00716 -0.00568 -0.00131 0.15207 26 A10 -0.10521 -0.08022 0.00194 0.16470 27 A11 0.04445 0.03842 0.00242 0.20254 28 A12 0.02569 0.04571 0.00234 0.30599 29 A13 -0.04311 -0.02076 0.00232 0.35189 30 A14 -0.01314 -0.04095 0.00124 0.36101 31 A15 0.01898 -0.00795 0.00000 0.37923 32 A16 -0.10863 -0.09678 -0.00035 0.38181 33 A17 -0.00589 -0.02541 0.00031 0.38233 34 A18 -0.05041 0.00111 -0.00101 0.38540 35 A19 0.02451 0.03666 -0.00069 0.38696 36 A20 0.04836 0.03986 -0.00058 0.38808 37 A21 0.02098 -0.00793 -0.00073 0.38914 38 A22 -0.00652 -0.00174 -0.00021 0.38972 39 A23 0.01152 0.00495 0.00599 0.41314 40 A24 -0.00548 -0.00749 0.00068 0.42411 41 A25 0.11049 0.09734 0.00764 0.46407 42 A26 0.00708 0.01541 0.01089 0.62010 43 A27 0.05015 0.00704 0.000001000.00000 44 A28 -0.02863 -0.03762 0.000001000.00000 45 A29 -0.05052 -0.03296 0.000001000.00000 46 A30 -0.02330 -0.00319 0.000001000.00000 47 D1 0.05345 0.04277 0.000001000.00000 48 D2 0.05271 0.06648 0.000001000.00000 49 D3 0.16502 0.07927 0.000001000.00000 50 D4 0.16429 0.10297 0.000001000.00000 51 D5 -0.01388 -0.05405 0.000001000.00000 52 D6 -0.01462 -0.03035 0.000001000.00000 53 D7 -0.00335 -0.00126 0.000001000.00000 54 D8 -0.00242 0.00948 0.000001000.00000 55 D9 0.01064 0.00712 0.000001000.00000 56 D10 -0.01304 -0.00800 0.000001000.00000 57 D11 -0.01211 0.00274 0.000001000.00000 58 D12 0.00095 0.00038 0.000001000.00000 59 D13 -0.00173 -0.01999 0.000001000.00000 60 D14 -0.00080 -0.00926 0.000001000.00000 61 D15 0.01226 -0.01161 0.000001000.00000 62 D16 0.05906 0.04525 0.000001000.00000 63 D17 0.16960 0.11161 0.000001000.00000 64 D18 -0.00947 -0.03407 0.000001000.00000 65 D19 0.05521 0.02184 0.000001000.00000 66 D20 0.16574 0.08820 0.000001000.00000 67 D21 -0.01332 -0.05748 0.000001000.00000 68 D22 0.00701 0.01831 0.000001000.00000 69 D23 0.00183 0.02220 0.000001000.00000 70 D24 0.01333 0.00865 0.000001000.00000 71 D25 -0.00692 0.01837 0.000001000.00000 72 D26 -0.01210 0.02226 0.000001000.00000 73 D27 -0.00060 0.00870 0.000001000.00000 74 D28 0.00482 -0.00058 0.000001000.00000 75 D29 -0.00036 0.00331 0.000001000.00000 76 D30 0.01114 -0.01024 0.000001000.00000 77 D31 -0.05451 -0.05706 0.000001000.00000 78 D32 -0.05213 -0.04475 0.000001000.00000 79 D33 0.01363 0.02214 0.000001000.00000 80 D34 0.01601 0.03445 0.000001000.00000 81 D35 -0.16487 -0.10061 0.000001000.00000 82 D36 -0.16248 -0.08831 0.000001000.00000 83 D37 -0.05459 -0.04191 0.000001000.00000 84 D38 0.01418 0.02481 0.000001000.00000 85 D39 -0.16168 -0.09673 0.000001000.00000 86 D40 -0.05282 -0.05117 0.000001000.00000 87 D41 0.01595 0.01555 0.000001000.00000 88 D42 -0.15991 -0.10598 0.000001000.00000 RFO step: Lambda0=5.350836829D-07 Lambda=-1.62674029D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02205361 RMS(Int)= 0.00045314 Iteration 2 RMS(Cart)= 0.00039307 RMS(Int)= 0.00025111 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60880 0.00117 0.00000 0.00261 0.00251 2.61131 R2 3.92336 0.00448 0.00000 0.02695 0.02686 3.95022 R3 2.02976 0.00015 0.00000 -0.00065 -0.00065 2.02912 R4 2.03300 -0.00061 0.00000 -0.00112 -0.00112 2.03188 R5 2.61163 0.00514 0.00000 0.01645 0.01641 2.62804 R6 2.04298 -0.00425 0.00000 -0.00588 -0.00588 2.03710 R7 3.86884 0.00670 0.00000 0.05700 0.05709 3.92593 R8 2.02907 0.00050 0.00000 0.00152 0.00152 2.03059 R9 2.03250 -0.00049 0.00000 -0.00128 -0.00128 2.03122 R10 2.62252 -0.00023 0.00000 -0.00570 -0.00562 2.61691 R11 2.03266 -0.00073 0.00000 -0.00163 -0.00163 2.03103 R12 2.03206 0.00005 0.00000 -0.00152 -0.00152 2.03053 R13 2.62839 -0.00246 0.00000 -0.01305 -0.01299 2.61540 R14 2.04352 -0.00357 0.00000 -0.00419 -0.00419 2.03933 R15 2.03158 -0.00041 0.00000 -0.00112 -0.00112 2.03046 R16 2.03239 0.00038 0.00000 -0.00070 -0.00070 2.03169 A1 1.80506 -0.00002 0.00000 -0.00356 -0.00380 1.80126 A2 2.10458 0.00046 0.00000 0.01210 0.01205 2.11663 A3 2.05441 -0.00069 0.00000 -0.01645 -0.01638 2.03803 A4 1.75569 0.00028 0.00000 -0.01669 -0.01645 1.73924 A5 1.62270 -0.00030 0.00000 0.01779 0.01785 1.64055 A6 1.99429 0.00022 0.00000 0.00582 0.00589 2.00018 A7 2.07277 0.00364 0.00000 0.00371 0.00376 2.07653 A8 2.07078 -0.00178 0.00000 0.00331 0.00329 2.07407 A9 2.07562 -0.00204 0.00000 -0.00751 -0.00756 2.06806 A10 1.83804 -0.00206 0.00000 -0.01358 -0.01358 1.82445 A11 2.10833 -0.00170 0.00000 -0.02608 -0.02612 2.08220 A12 2.06108 -0.00005 0.00000 -0.00877 -0.00874 2.05234 A13 1.74350 0.00359 0.00000 0.03400 0.03397 1.77746 A14 1.60367 0.00073 0.00000 0.01805 0.01796 1.62163 A15 1.98092 0.00072 0.00000 0.01682 0.01605 1.99697 A16 1.82484 -0.00020 0.00000 -0.01485 -0.01473 1.81010 A17 1.65864 -0.00133 0.00000 -0.02789 -0.02791 1.63074 A18 1.73068 0.00224 0.00000 0.00789 0.00787 1.73855 A19 2.08760 -0.00102 0.00000 0.00436 0.00376 2.09136 A20 2.06040 0.00054 0.00000 0.01385 0.01382 2.07422 A21 1.99017 0.00010 0.00000 0.00112 0.00101 1.99118 A22 2.11357 0.00524 0.00000 0.02105 0.02072 2.13429 A23 2.04283 -0.00266 0.00000 -0.00777 -0.00798 2.03485 A24 2.04065 -0.00206 0.00000 0.00069 0.00059 2.04124 A25 1.83151 -0.00072 0.00000 -0.01209 -0.01189 1.81962 A26 1.63570 -0.00212 0.00000 -0.03056 -0.03046 1.60524 A27 1.79428 -0.00039 0.00000 -0.02897 -0.02866 1.76562 A28 2.08993 0.00026 0.00000 0.01586 0.01501 2.10494 A29 2.02601 0.00222 0.00000 0.03077 0.03016 2.05616 A30 1.99641 -0.00065 0.00000 -0.00491 -0.00628 1.99013 D1 1.19168 -0.00155 0.00000 0.02251 0.02239 1.21407 D2 -1.56949 -0.00057 0.00000 0.02557 0.02552 -1.54397 D3 3.13138 -0.00099 0.00000 0.00479 0.00464 3.13603 D4 0.37021 -0.00001 0.00000 0.00785 0.00777 0.37798 D5 -0.56579 -0.00095 0.00000 0.00921 0.00919 -0.55660 D6 2.95622 0.00003 0.00000 0.01227 0.01232 2.96854 D7 -0.15569 0.00040 0.00000 -0.02635 -0.02639 -0.18208 D8 -2.28734 0.00106 0.00000 -0.02939 -0.02928 -2.31661 D9 1.97049 0.00241 0.00000 -0.01025 -0.01041 1.96008 D10 -2.34128 -0.00022 0.00000 -0.03120 -0.03128 -2.37257 D11 1.81026 0.00044 0.00000 -0.03424 -0.03417 1.77608 D12 -0.21511 0.00179 0.00000 -0.01510 -0.01530 -0.23041 D13 1.92844 -0.00041 0.00000 -0.03886 -0.03887 1.88957 D14 -0.20320 0.00024 0.00000 -0.04190 -0.04176 -0.24497 D15 -2.22857 0.00159 0.00000 -0.02276 -0.02289 -2.25146 D16 -1.08810 0.00146 0.00000 0.00352 0.00357 -1.08453 D17 -3.03857 -0.00068 0.00000 -0.01592 -0.01584 -3.05441 D18 0.66852 0.00108 0.00000 0.01370 0.01368 0.68221 D19 1.67201 0.00054 0.00000 0.00284 0.00282 1.67484 D20 -0.27846 -0.00161 0.00000 -0.01660 -0.01658 -0.29504 D21 -2.85455 0.00016 0.00000 0.01302 0.01294 -2.84161 D22 -0.07867 0.00118 0.00000 -0.01610 -0.01611 -0.09478 D23 2.05703 -0.00045 0.00000 -0.02557 -0.02533 2.03170 D24 -2.21281 -0.00026 0.00000 -0.02919 -0.02911 -2.24192 D25 2.11902 0.00009 0.00000 -0.03504 -0.03537 2.08365 D26 -2.02847 -0.00154 0.00000 -0.04451 -0.04459 -2.07306 D27 -0.01512 -0.00134 0.00000 -0.04813 -0.04837 -0.06349 D28 -2.17015 0.00139 0.00000 -0.01024 -0.01011 -2.18026 D29 -0.03445 -0.00024 0.00000 -0.01971 -0.01933 -0.05378 D30 1.97889 -0.00004 0.00000 -0.02333 -0.02311 1.95578 D31 1.11198 -0.00083 0.00000 0.02623 0.02631 1.13829 D32 -1.58232 -0.00147 0.00000 -0.00783 -0.00772 -1.59003 D33 -0.71339 0.00135 0.00000 0.06825 0.06833 -0.64506 D34 2.87550 0.00071 0.00000 0.03420 0.03430 2.90980 D35 3.01351 0.00201 0.00000 0.03252 0.03250 3.04600 D36 0.31921 0.00138 0.00000 -0.00154 -0.00153 0.31768 D37 -0.99811 0.00003 0.00000 -0.00778 -0.00782 -1.00593 D38 0.80452 -0.00292 0.00000 -0.04651 -0.04688 0.75764 D39 -2.96517 -0.00013 0.00000 0.02007 0.02035 -2.94483 D40 1.69672 0.00052 0.00000 0.02416 0.02426 1.72098 D41 -2.78384 -0.00243 0.00000 -0.01457 -0.01480 -2.79864 D42 -0.27034 0.00035 0.00000 0.05201 0.05242 -0.21792 Item Value Threshold Converged? Maximum Force 0.006699 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.084526 0.001800 NO RMS Displacement 0.022108 0.001200 NO Predicted change in Energy=-8.491490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556742 -2.680084 -0.079618 2 6 0 -1.374271 -1.566019 -0.080998 3 6 0 -0.858622 -0.352512 -0.523212 4 6 0 0.682459 0.073509 0.803299 5 6 0 0.588631 -0.933112 1.749664 6 6 0 0.816721 -2.262587 1.439899 7 1 0 -0.915100 -3.634044 0.258764 8 1 0 -2.236721 -1.553228 0.565585 9 1 0 -0.029755 -0.730565 2.610578 10 1 0 1.646479 -2.544870 0.818359 11 1 0 0.547390 -3.001700 2.172746 12 1 0 0.194164 -2.730713 -0.847527 13 1 0 -1.462786 0.533167 -0.451095 14 1 0 -0.197574 -0.371679 -1.370561 15 1 0 1.439021 0.022312 0.041636 16 1 0 0.407787 1.074241 1.081989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381845 0.000000 3 C 2.388618 1.390700 0.000000 4 C 3.146019 2.774918 2.077512 0.000000 5 C 2.776700 2.757694 2.756375 1.384809 0.000000 6 C 2.090367 2.756588 3.210757 2.425001 1.384010 7 H 1.073762 2.145462 3.373890 4.073655 3.432059 8 H 2.123304 1.077985 2.127523 3.350282 3.125572 9 H 3.363851 3.122545 3.263523 2.102389 1.079166 10 H 2.383029 3.300291 3.589119 2.790245 2.141059 11 H 2.528969 3.291401 4.032772 3.369055 2.111813 12 H 1.075224 2.098587 2.620950 3.290489 3.183139 13 H 3.359150 2.133398 1.074542 2.527224 3.346882 14 H 2.669132 2.115192 1.074873 2.387115 3.266363 15 H 3.361654 3.233025 2.395561 1.074774 2.133860 16 H 4.046554 3.391053 2.493207 1.074513 2.123195 6 7 8 9 10 6 C 0.000000 7 H 2.505031 0.000000 8 H 3.254400 2.484072 0.000000 9 H 2.105731 3.839929 3.119209 0.000000 10 H 1.074474 2.839214 4.015780 3.051805 0.000000 11 H 1.075124 2.490394 3.525948 2.383872 1.803068 12 H 2.416410 1.808412 3.048369 4.001153 2.217866 13 H 4.072867 4.262570 2.446560 3.608938 4.555584 14 H 3.535959 3.716527 3.050055 4.000803 3.593697 15 H 2.750120 4.354076 4.033352 3.053456 2.690123 16 H 3.380791 4.959403 3.763467 2.405276 3.834295 11 12 13 14 15 11 H 0.000000 12 H 3.052908 0.000000 13 H 4.839486 3.681787 0.000000 14 H 4.475154 2.447870 1.806910 0.000000 15 H 3.805428 3.149513 2.987347 2.197265 0.000000 16 H 4.221674 4.271574 2.478335 2.910695 1.803423 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 0.937515 1.257853 -0.247642 2 6 0 1.364276 0.136509 0.437894 3 6 0 1.142157 -1.118483 -0.118617 4 6 0 -0.925820 -1.276971 -0.238643 5 6 0 -1.380027 -0.131112 0.392543 6 6 0 -1.145002 1.134926 -0.114797 7 1 0 1.085356 2.244208 0.150116 8 1 0 1.522476 0.206512 1.501907 9 1 0 -1.568930 -0.206073 1.452400 10 1 0 -1.260835 1.333842 -1.164325 11 1 0 -1.363321 1.976963 0.517027 12 1 0 0.947535 1.202053 -1.321371 13 1 0 1.398241 -1.996606 0.445264 14 1 0 1.266550 -1.220897 -1.181345 15 1 0 -0.924057 -1.331025 -1.312055 16 1 0 -1.061619 -2.225311 0.247964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5460909 3.8717469 2.4358492 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 230.1169933903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.000538 0.000855 -0.020538 Ang= 2.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724520. 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) = -231.600773248 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.005810692 -0.000211794 -0.002496075 2 6 0.001982535 0.000626433 -0.004319956 3 6 -0.004783075 -0.002384057 0.000218019 4 6 -0.000181454 0.002860412 0.001787115 5 6 0.001125082 -0.000039435 0.001095952 6 6 0.002336032 0.000146128 0.005070947 7 1 -0.001328257 0.000693029 0.000740432 8 1 0.001810072 -0.000400505 -0.000807039 9 1 -0.000382911 -0.000764344 -0.002306572 10 1 -0.001144218 0.001963970 -0.002215581 11 1 0.002638223 -0.000400561 0.000583327 12 1 0.001051254 -0.001663842 0.001008490 13 1 -0.000114696 -0.000052930 -0.000361242 14 1 0.000789242 0.000985862 0.000765147 15 1 0.000198868 -0.001779304 0.000413753 16 1 0.001813994 0.000420937 0.000823282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005810692 RMS 0.001946744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036964 RMS 0.001112395 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 17 18 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 --- -0.19099 0.00218 0.01058 0.01938 0.02118 Eigenvalues --- 0.02483 0.02696 0.03034 0.03182 0.03765 Eigenvalues --- 0.04740 0.04948 0.05591 0.05731 0.06040 Eigenvalues --- 0.06259 0.06508 0.06966 0.07033 0.07708 Eigenvalues --- 0.08103 0.08534 0.09499 0.12151 0.15279 Eigenvalues --- 0.16498 0.20342 0.30699 0.35187 0.36105 Eigenvalues --- 0.37924 0.38181 0.38234 0.38541 0.38698 Eigenvalues --- 0.38808 0.38915 0.38972 0.41339 0.42462 Eigenvalues --- 0.46255 0.617511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61991 -0.51846 -0.23774 -0.22184 0.20605 R13 D17 D42 D4 D35 1 0.19257 0.11270 -0.11171 0.10328 -0.10149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06196 0.20605 -0.00053 -0.19099 2 R2 -0.58097 -0.51846 -0.00118 0.00218 3 R3 0.00414 -0.00296 -0.00024 0.01058 4 R4 0.00344 -0.00341 -0.00001 0.01938 5 R5 -0.06403 -0.23774 -0.00017 0.02118 6 R6 0.00001 -0.00288 -0.00077 0.02483 7 R7 0.57778 0.61991 -0.00034 0.02696 8 R8 -0.00420 0.00038 -0.00060 0.03034 9 R9 -0.00349 0.00223 -0.00012 0.03182 10 R10 -0.06548 -0.22184 0.00047 0.03765 11 R11 -0.00349 0.00288 0.00004 0.04740 12 R12 -0.00420 0.00108 0.00011 0.04948 13 R13 0.06634 0.19257 0.00035 0.05591 14 R14 0.00001 0.00205 -0.00041 0.05731 15 R15 0.00343 -0.00248 0.00053 0.06040 16 R16 0.00414 -0.00250 0.00095 0.06259 17 A1 0.10809 0.09151 -0.00049 0.06508 18 A2 -0.04622 -0.02072 -0.00058 0.06966 19 A3 -0.02198 -0.04920 -0.00087 0.07033 20 A4 0.04415 -0.01501 -0.00006 0.07708 21 A5 0.01105 0.05210 -0.00048 0.08103 22 A6 -0.02000 0.00172 0.00086 0.08534 23 A7 0.00772 0.00343 0.00014 0.09499 24 A8 -0.01450 -0.00556 0.00054 0.12151 25 A9 0.00647 -0.00600 0.00020 0.15279 26 A10 -0.10459 -0.07930 0.00020 0.16498 27 A11 0.04608 0.04112 -0.00050 0.20342 28 A12 0.02785 0.04859 -0.00087 0.30699 29 A13 -0.04524 -0.02354 0.00197 0.35187 30 A14 -0.01464 -0.04363 -0.00037 0.36105 31 A15 0.02183 -0.00622 -0.00009 0.37924 32 A16 -0.10795 -0.09614 -0.00015 0.38181 33 A17 -0.00590 -0.02319 -0.00019 0.38234 34 A18 -0.04960 0.00267 -0.00001 0.38541 35 A19 0.02045 0.03215 0.00021 0.38698 36 A20 0.04787 0.03887 0.00004 0.38808 37 A21 0.01899 -0.00895 0.00004 0.38915 38 A22 -0.00809 -0.00416 -0.00007 0.38972 39 A23 0.01260 0.00644 -0.00062 0.41339 40 A24 -0.00509 -0.00708 0.00005 0.42462 41 A25 0.11028 0.09771 0.00318 0.46255 42 A26 0.00519 0.01522 0.00927 0.61751 43 A27 0.04821 0.00793 0.000001000.00000 44 A28 -0.02412 -0.03470 0.000001000.00000 45 A29 -0.04601 -0.03151 0.000001000.00000 46 A30 -0.01915 -0.00013 0.000001000.00000 47 D1 0.05234 0.04053 0.000001000.00000 48 D2 0.05182 0.06495 0.000001000.00000 49 D3 0.16542 0.07886 0.000001000.00000 50 D4 0.16490 0.10328 0.000001000.00000 51 D5 -0.01386 -0.05513 0.000001000.00000 52 D6 -0.01438 -0.03071 0.000001000.00000 53 D7 -0.00469 -0.00075 0.000001000.00000 54 D8 -0.00322 0.01114 0.000001000.00000 55 D9 0.00899 0.00669 0.000001000.00000 56 D10 -0.01288 -0.00637 0.000001000.00000 57 D11 -0.01141 0.00552 0.000001000.00000 58 D12 0.00080 0.00107 0.000001000.00000 59 D13 -0.00185 -0.01733 0.000001000.00000 60 D14 -0.00038 -0.00544 0.000001000.00000 61 D15 0.01183 -0.00990 0.000001000.00000 62 D16 0.06033 0.04741 0.000001000.00000 63 D17 0.16853 0.11270 0.000001000.00000 64 D18 -0.00790 -0.03282 0.000001000.00000 65 D19 0.05623 0.02316 0.000001000.00000 66 D20 0.16443 0.08845 0.000001000.00000 67 D21 -0.01200 -0.05707 0.000001000.00000 68 D22 0.00744 0.01868 0.000001000.00000 69 D23 0.00308 0.02366 0.000001000.00000 70 D24 0.01404 0.00988 0.000001000.00000 71 D25 -0.00735 0.01937 0.000001000.00000 72 D26 -0.01171 0.02434 0.000001000.00000 73 D27 -0.00075 0.01057 0.000001000.00000 74 D28 0.00434 -0.00199 0.000001000.00000 75 D29 -0.00002 0.00299 0.000001000.00000 76 D30 0.01094 -0.01078 0.000001000.00000 77 D31 -0.05433 -0.05799 0.000001000.00000 78 D32 -0.05186 -0.04352 0.000001000.00000 79 D33 0.01419 0.01955 0.000001000.00000 80 D34 0.01666 0.03402 0.000001000.00000 81 D35 -0.16582 -0.10149 0.000001000.00000 82 D36 -0.16336 -0.08702 0.000001000.00000 83 D37 -0.05294 -0.04064 0.000001000.00000 84 D38 0.01630 0.02869 0.000001000.00000 85 D39 -0.16333 -0.10019 0.000001000.00000 86 D40 -0.05150 -0.05216 0.000001000.00000 87 D41 0.01774 0.01717 0.000001000.00000 88 D42 -0.16189 -0.11171 0.000001000.00000 RFO step: Lambda0=1.447400653D-06 Lambda=-7.62145647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04530705 RMS(Int)= 0.00118482 Iteration 2 RMS(Cart)= 0.00133527 RMS(Int)= 0.00034266 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00034266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 -0.00146 0.00000 -0.00805 -0.00779 2.60352 R2 3.95022 0.00504 0.00000 0.06815 0.06830 4.01852 R3 2.02912 0.00006 0.00000 -0.00072 -0.00072 2.02839 R4 2.03188 0.00009 0.00000 0.00013 0.00013 2.03201 R5 2.62804 -0.00165 0.00000 -0.01479 -0.01483 2.61321 R6 2.03710 -0.00194 0.00000 -0.00256 -0.00256 2.03454 R7 3.92593 0.00352 0.00000 0.07029 0.07010 3.99603 R8 2.03059 0.00000 0.00000 -0.00081 -0.00081 2.02978 R9 2.03122 -0.00014 0.00000 -0.00211 -0.00211 2.02910 R10 2.61691 -0.00047 0.00000 -0.00510 -0.00510 2.61180 R11 2.03103 -0.00007 0.00000 -0.00017 -0.00017 2.03086 R12 2.03053 0.00014 0.00000 -0.00061 -0.00061 2.02993 R13 2.61540 -0.00046 0.00000 0.00407 0.00392 2.61932 R14 2.03933 -0.00176 0.00000 -0.00456 -0.00456 2.03477 R15 2.03046 -0.00012 0.00000 -0.00154 -0.00154 2.02892 R16 2.03169 0.00001 0.00000 -0.00058 -0.00058 2.03111 A1 1.80126 0.00036 0.00000 -0.02002 -0.02004 1.78121 A2 2.11663 -0.00027 0.00000 0.00958 0.00920 2.12583 A3 2.03803 0.00047 0.00000 0.01384 0.01332 2.05136 A4 1.73924 0.00090 0.00000 -0.00605 -0.00571 1.73353 A5 1.64055 -0.00177 0.00000 -0.02245 -0.02249 1.61806 A6 2.00018 0.00001 0.00000 0.00197 0.00155 2.00173 A7 2.07653 0.00208 0.00000 0.02456 0.02413 2.10066 A8 2.07407 -0.00142 0.00000 -0.01480 -0.01464 2.05943 A9 2.06806 -0.00082 0.00000 -0.00412 -0.00405 2.06400 A10 1.82445 0.00041 0.00000 -0.01240 -0.01332 1.81113 A11 2.08220 0.00007 0.00000 0.00953 0.00931 2.09151 A12 2.05234 0.00036 0.00000 0.03014 0.02926 2.08160 A13 1.77746 0.00046 0.00000 -0.01016 -0.00966 1.76780 A14 1.62163 -0.00141 0.00000 -0.04215 -0.04135 1.58028 A15 1.99697 -0.00017 0.00000 -0.00346 -0.00455 1.99242 A16 1.81010 0.00013 0.00000 -0.01520 -0.01637 1.79374 A17 1.63074 -0.00040 0.00000 0.00844 0.00832 1.63906 A18 1.73855 0.00162 0.00000 -0.00597 -0.00519 1.73336 A19 2.09136 -0.00091 0.00000 -0.02721 -0.02702 2.06434 A20 2.07422 -0.00022 0.00000 0.02027 0.02031 2.09452 A21 1.99118 0.00043 0.00000 0.01377 0.01373 2.00490 A22 2.13429 0.00145 0.00000 -0.00802 -0.00865 2.12563 A23 2.03485 -0.00046 0.00000 0.01494 0.01501 2.04986 A24 2.04124 -0.00103 0.00000 0.00629 0.00619 2.04743 A25 1.81962 -0.00036 0.00000 -0.00828 -0.00913 1.81049 A26 1.60524 -0.00123 0.00000 -0.02107 -0.02085 1.58439 A27 1.76562 0.00173 0.00000 0.01334 0.01366 1.77928 A28 2.10494 0.00007 0.00000 -0.00159 -0.00180 2.10314 A29 2.05616 -0.00042 0.00000 0.00283 0.00302 2.05918 A30 1.99013 0.00032 0.00000 0.00755 0.00755 1.99768 D1 1.21407 -0.00187 0.00000 0.03477 0.03428 1.24835 D2 -1.54397 -0.00123 0.00000 0.01967 0.01940 -1.52457 D3 3.13603 -0.00060 0.00000 0.01699 0.01663 -3.13053 D4 0.37798 0.00004 0.00000 0.00189 0.00175 0.37974 D5 -0.55660 -0.00016 0.00000 0.06759 0.06756 -0.48905 D6 2.96854 0.00047 0.00000 0.05249 0.05268 3.02122 D7 -0.18208 0.00098 0.00000 -0.04332 -0.04334 -0.22542 D8 -2.31661 0.00137 0.00000 -0.03318 -0.03333 -2.34995 D9 1.96008 0.00111 0.00000 -0.03775 -0.03783 1.92225 D10 -2.37257 0.00076 0.00000 -0.04378 -0.04377 -2.41634 D11 1.77608 0.00116 0.00000 -0.03365 -0.03377 1.74232 D12 -0.23041 0.00089 0.00000 -0.03822 -0.03826 -0.26867 D13 1.88957 0.00100 0.00000 -0.03984 -0.03973 1.84984 D14 -0.24497 0.00140 0.00000 -0.02971 -0.02973 -0.27469 D15 -2.25146 0.00113 0.00000 -0.03428 -0.03422 -2.28568 D16 -1.08453 0.00118 0.00000 0.02614 0.02627 -1.05826 D17 -3.05441 0.00028 0.00000 0.04290 0.04325 -3.01116 D18 0.68221 -0.00013 0.00000 -0.02004 -0.02059 0.66161 D19 1.67484 0.00041 0.00000 0.03881 0.03888 1.71371 D20 -0.29504 -0.00049 0.00000 0.05556 0.05586 -0.23918 D21 -2.84161 -0.00090 0.00000 -0.00737 -0.00798 -2.84959 D22 -0.09478 0.00005 0.00000 -0.08567 -0.08565 -0.18043 D23 2.03170 -0.00100 0.00000 -0.11496 -0.11496 1.91674 D24 -2.24192 -0.00041 0.00000 -0.09990 -0.09988 -2.34180 D25 2.08365 0.00052 0.00000 -0.08508 -0.08527 1.99839 D26 -2.07306 -0.00054 0.00000 -0.11437 -0.11457 -2.18763 D27 -0.06349 0.00006 0.00000 -0.09931 -0.09949 -0.16298 D28 -2.18026 0.00005 0.00000 -0.10110 -0.10114 -2.28141 D29 -0.05378 -0.00100 0.00000 -0.13039 -0.13045 -0.18423 D30 1.95578 -0.00041 0.00000 -0.11533 -0.11537 1.84041 D31 1.13829 -0.00107 0.00000 0.06080 0.06050 1.19879 D32 -1.59003 -0.00069 0.00000 0.02332 0.02318 -1.56685 D33 -0.64506 -0.00033 0.00000 0.07044 0.07029 -0.57477 D34 2.90980 0.00005 0.00000 0.03297 0.03297 2.94278 D35 3.04600 0.00091 0.00000 0.05246 0.05202 3.09803 D36 0.31768 0.00129 0.00000 0.01498 0.01471 0.33239 D37 -1.00593 0.00064 0.00000 0.00041 0.00057 -1.00535 D38 0.75764 -0.00108 0.00000 -0.03130 -0.03129 0.72635 D39 -2.94483 -0.00105 0.00000 -0.01181 -0.01155 -2.95637 D40 1.72098 0.00038 0.00000 0.03992 0.03980 1.76078 D41 -2.79864 -0.00133 0.00000 0.00820 0.00794 -2.79070 D42 -0.21792 -0.00130 0.00000 0.02770 0.02768 -0.19024 Item Value Threshold Converged? Maximum Force 0.005037 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.177536 0.001800 NO RMS Displacement 0.045499 0.001200 NO Predicted change in Energy=-4.446336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548015 -2.680903 -0.113238 2 6 0 -1.371259 -1.576416 -0.091059 3 6 0 -0.903473 -0.347348 -0.518669 4 6 0 0.707722 0.060595 0.788691 5 6 0 0.574623 -0.920432 1.753105 6 6 0 0.805755 -2.257708 1.471139 7 1 0 -0.889964 -3.647713 0.203767 8 1 0 -2.227151 -1.597055 0.561746 9 1 0 -0.038061 -0.694826 2.609326 10 1 0 1.637439 -2.549519 0.858043 11 1 0 0.519591 -2.985371 2.208600 12 1 0 0.237487 -2.700733 -0.847303 13 1 0 -1.508685 0.530158 -0.386674 14 1 0 -0.242553 -0.302287 -1.363715 15 1 0 1.454924 -0.071636 0.027669 16 1 0 0.482703 1.083309 1.028082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377721 0.000000 3 C 2.395037 1.382852 0.000000 4 C 3.147406 2.788535 2.114606 0.000000 5 C 2.800502 2.760021 2.770225 1.382107 0.000000 6 C 2.126508 2.764781 3.245037 2.418651 1.386086 7 H 1.073379 2.146821 3.378535 4.079985 3.461723 8 H 2.109462 1.076630 2.116882 3.378282 3.118829 9 H 3.408359 3.137945 3.264052 2.107502 1.076752 10 H 2.395174 3.301514 3.633335 2.771620 2.141177 11 H 2.573600 3.293768 4.052441 3.365923 2.115296 12 H 1.075295 2.103345 2.635945 3.243845 3.169425 13 H 3.362822 2.131649 1.074115 2.552339 3.320096 14 H 2.704591 2.125331 1.073754 2.380663 3.280921 15 H 3.292400 3.204024 2.436501 1.074686 2.114831 16 H 4.066237 3.429837 2.522043 1.074190 2.132858 6 7 8 9 10 6 C 0.000000 7 H 2.532550 0.000000 8 H 3.234498 2.474150 0.000000 9 H 2.109525 3.902819 3.130291 0.000000 10 H 1.073657 2.832292 3.991245 3.051914 0.000000 11 H 1.074817 2.538681 3.490580 2.391266 1.806532 12 H 2.427833 1.809051 3.045976 4.005980 2.211546 13 H 4.071891 4.264510 2.437361 3.555184 4.575132 14 H 3.599863 3.750735 3.053269 3.997619 3.677040 15 H 2.698877 4.279934 4.021171 3.046690 2.619683 16 H 3.385713 4.994624 3.839938 2.435835 3.815726 11 12 13 14 15 11 H 0.000000 12 H 3.082069 0.000000 13 H 4.817499 3.701345 0.000000 14 H 4.532244 2.499932 1.802961 0.000000 15 H 3.757813 3.026529 3.052346 2.206938 0.000000 16 H 4.236642 4.230386 2.504623 2.857720 1.811059 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 0.930356 1.269664 -0.275108 2 6 0 1.363384 0.167359 0.428829 3 6 0 1.184545 -1.104200 -0.084431 4 6 0 -0.914294 -1.280516 -0.272434 5 6 0 -1.376236 -0.166590 0.402843 6 6 0 -1.182106 1.115987 -0.085566 7 1 0 1.066193 2.267402 0.096658 8 1 0 1.513954 0.272316 1.489698 9 1 0 -1.568863 -0.269811 1.457184 10 1 0 -1.305865 1.325418 -1.131301 11 1 0 -1.407924 1.942355 0.563553 12 1 0 0.891055 1.191115 -1.346809 13 1 0 1.414240 -1.961722 0.520235 14 1 0 1.302878 -1.265918 -1.139320 15 1 0 -0.894267 -1.252756 -1.346575 16 1 0 -1.045294 -2.258617 0.151881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473805 3.8119880 2.4185428 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 229.6140566825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000578 -0.000176 -0.008802 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724535. 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) = -231.600776654 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.000549921 -0.000682255 0.000122447 2 6 -0.002438479 -0.001857339 -0.003738592 3 6 0.002064845 0.003360112 0.001158477 4 6 0.000085534 0.000471393 0.003325051 5 6 0.003473337 -0.001990216 0.000183366 6 6 -0.000772534 0.002278575 0.003459648 7 1 -0.001743656 0.000987101 0.001044137 8 1 0.000299325 0.000067927 -0.000673598 9 1 -0.001447666 -0.000146805 -0.001413463 10 1 -0.000635211 0.001518681 -0.001818752 11 1 0.002341581 -0.000758595 0.000197552 12 1 -0.000580043 -0.001630829 -0.000381606 13 1 -0.001437236 -0.000816115 -0.000685402 14 1 -0.000034278 -0.001099060 -0.000415502 15 1 -0.000723352 0.000448899 -0.001034963 16 1 0.000997913 -0.000151475 0.000671200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738592 RMS 0.001574717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695183 RMS 0.000865739 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 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 --- -0.19119 0.00475 0.01386 0.01812 0.02078 Eigenvalues --- 0.02210 0.02717 0.02965 0.03186 0.03898 Eigenvalues --- 0.04760 0.05017 0.05631 0.05738 0.05963 Eigenvalues --- 0.06132 0.06537 0.06979 0.07010 0.07715 Eigenvalues --- 0.08119 0.08589 0.09519 0.12297 0.15311 Eigenvalues --- 0.16524 0.20390 0.30734 0.34780 0.36108 Eigenvalues --- 0.37925 0.38183 0.38235 0.38542 0.38700 Eigenvalues --- 0.38806 0.38915 0.38974 0.41299 0.42478 Eigenvalues --- 0.45390 0.574961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60762 -0.52927 -0.23740 -0.22064 0.20818 R13 D42 D17 D4 D35 1 0.19220 -0.11740 0.11593 0.10704 -0.10360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06271 0.20818 -0.00062 -0.19119 2 R2 -0.57978 -0.52927 0.00122 0.00475 3 R3 0.00415 -0.00280 -0.00058 0.01386 4 R4 0.00345 -0.00327 -0.00052 0.01812 5 R5 -0.06524 -0.23740 0.00017 0.02078 6 R6 0.00000 -0.00226 -0.00005 0.02210 7 R7 0.57800 0.60762 -0.00053 0.02717 8 R8 -0.00419 0.00054 0.00029 0.02965 9 R9 -0.00349 0.00237 0.00001 0.03186 10 R10 -0.06467 -0.22064 -0.00161 0.03898 11 R11 -0.00348 0.00282 -0.00063 0.04760 12 R12 -0.00420 0.00116 0.00097 0.05017 13 R13 0.06629 0.19220 -0.00096 0.05631 14 R14 0.00000 0.00244 0.00061 0.05738 15 R15 0.00344 -0.00227 -0.00004 0.05963 16 R16 0.00415 -0.00234 0.00073 0.06132 17 A1 0.10795 0.09624 0.00132 0.06537 18 A2 -0.04489 -0.02268 0.00021 0.06979 19 A3 -0.01679 -0.04507 0.00086 0.07010 20 A4 0.04416 -0.01444 0.00037 0.07715 21 A5 0.00936 0.05258 0.00060 0.08119 22 A6 -0.01743 0.00297 -0.00042 0.08589 23 A7 0.01159 0.00581 -0.00018 0.09519 24 A8 -0.01626 -0.00673 -0.00064 0.12297 25 A9 0.00458 -0.00828 -0.00076 0.15311 26 A10 -0.10504 -0.07758 0.00021 0.16524 27 A11 0.04239 0.03667 -0.00137 0.20390 28 A12 0.02357 0.04318 0.00070 0.30734 29 A13 -0.04438 -0.02094 0.00332 0.34780 30 A14 -0.01206 -0.03815 0.00071 0.36108 31 A15 0.01785 -0.01038 0.00016 0.37925 32 A16 -0.10847 -0.09474 0.00023 0.38183 33 A17 -0.00767 -0.02545 0.00030 0.38235 34 A18 -0.04796 0.00380 0.00004 0.38542 35 A19 0.01892 0.03254 -0.00034 0.38700 36 A20 0.04732 0.03779 -0.00008 0.38806 37 A21 0.01904 -0.01053 0.00001 0.38915 38 A22 -0.01157 -0.00961 0.00023 0.38974 39 A23 0.01526 0.00900 0.00225 0.41299 40 A24 -0.00404 -0.00566 -0.00001 0.42478 41 A25 0.10888 0.09755 0.00210 0.45390 42 A26 0.00727 0.02149 -0.00542 0.57496 43 A27 0.04711 0.00717 0.000001000.00000 44 A28 -0.02336 -0.03545 0.000001000.00000 45 A29 -0.04441 -0.03065 0.000001000.00000 46 A30 -0.01839 -0.00088 0.000001000.00000 47 D1 0.05178 0.03553 0.000001000.00000 48 D2 0.05126 0.06490 0.000001000.00000 49 D3 0.16631 0.07767 0.000001000.00000 50 D4 0.16579 0.10704 0.000001000.00000 51 D5 -0.01499 -0.06652 0.000001000.00000 52 D6 -0.01551 -0.03715 0.000001000.00000 53 D7 -0.00807 -0.00373 0.000001000.00000 54 D8 -0.00404 0.01058 0.000001000.00000 55 D9 0.00773 0.00550 0.000001000.00000 56 D10 -0.01450 -0.00781 0.000001000.00000 57 D11 -0.01048 0.00651 0.000001000.00000 58 D12 0.00129 0.00142 0.000001000.00000 59 D13 -0.00438 -0.01972 0.000001000.00000 60 D14 -0.00036 -0.00540 0.000001000.00000 61 D15 0.01141 -0.01048 0.000001000.00000 62 D16 0.05947 0.05220 0.000001000.00000 63 D17 0.16943 0.11593 0.000001000.00000 64 D18 -0.01049 -0.02582 0.000001000.00000 65 D19 0.05569 0.02308 0.000001000.00000 66 D20 0.16565 0.08681 0.000001000.00000 67 D21 -0.01427 -0.05494 0.000001000.00000 68 D22 0.00938 0.01771 0.000001000.00000 69 D23 0.00400 0.02412 0.000001000.00000 70 D24 0.01438 0.00843 0.000001000.00000 71 D25 -0.00646 0.01714 0.000001000.00000 72 D26 -0.01184 0.02355 0.000001000.00000 73 D27 -0.00146 0.00786 0.000001000.00000 74 D28 0.00457 -0.00420 0.000001000.00000 75 D29 -0.00081 0.00221 0.000001000.00000 76 D30 0.00958 -0.01349 0.000001000.00000 77 D31 -0.05294 -0.05965 0.000001000.00000 78 D32 -0.05130 -0.03983 0.000001000.00000 79 D33 0.01431 0.01585 0.000001000.00000 80 D34 0.01596 0.03566 0.000001000.00000 81 D35 -0.16607 -0.10360 0.000001000.00000 82 D36 -0.16442 -0.08378 0.000001000.00000 83 D37 -0.05544 -0.04103 0.000001000.00000 84 D38 0.01465 0.03489 0.000001000.00000 85 D39 -0.16511 -0.10060 0.000001000.00000 86 D40 -0.05313 -0.05782 0.000001000.00000 87 D41 0.01695 0.01810 0.000001000.00000 88 D42 -0.16281 -0.11740 0.000001000.00000 RFO step: Lambda0=2.002058444D-06 Lambda=-6.22220080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02952986 RMS(Int)= 0.00039629 Iteration 2 RMS(Cart)= 0.00049553 RMS(Int)= 0.00011150 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60352 0.00010 0.00000 0.00400 0.00404 2.60756 R2 4.01852 0.00270 0.00000 -0.01506 -0.01503 4.00349 R3 2.02839 -0.00003 0.00000 0.00014 0.00014 2.02853 R4 2.03201 -0.00013 0.00000 -0.00050 -0.00050 2.03151 R5 2.61321 0.00179 0.00000 0.00634 0.00631 2.61952 R6 2.03454 -0.00065 0.00000 0.00189 0.00189 2.03643 R7 3.99603 0.00235 0.00000 -0.01303 -0.01307 3.98296 R8 2.02978 0.00006 0.00000 0.00023 0.00023 2.03002 R9 2.02910 0.00026 0.00000 0.00093 0.00093 2.03004 R10 2.61180 -0.00065 0.00000 -0.00006 -0.00004 2.61176 R11 2.03086 0.00017 0.00000 -0.00022 -0.00022 2.03064 R12 2.02993 -0.00020 0.00000 -0.00029 -0.00029 2.02964 R13 2.61932 -0.00194 0.00000 -0.00366 -0.00368 2.61565 R14 2.03477 -0.00033 0.00000 0.00280 0.00280 2.03757 R15 2.02892 0.00013 0.00000 0.00047 0.00047 2.02939 R16 2.03111 0.00003 0.00000 -0.00024 -0.00024 2.03087 A1 1.78121 0.00039 0.00000 0.00728 0.00709 1.78831 A2 2.12583 -0.00071 0.00000 -0.00533 -0.00533 2.12049 A3 2.05136 0.00007 0.00000 -0.00309 -0.00313 2.04823 A4 1.73353 0.00086 0.00000 -0.00023 -0.00005 1.73349 A5 1.61806 -0.00043 0.00000 0.00727 0.00726 1.62532 A6 2.00173 0.00025 0.00000 0.00176 0.00172 2.00345 A7 2.10066 0.00058 0.00000 -0.01004 -0.01024 2.09042 A8 2.05943 -0.00007 0.00000 0.00888 0.00898 2.06841 A9 2.06400 -0.00078 0.00000 0.00346 0.00352 2.06752 A10 1.81113 0.00004 0.00000 0.00246 0.00202 1.81315 A11 2.09151 -0.00119 0.00000 -0.00472 -0.00467 2.08684 A12 2.08160 -0.00003 0.00000 -0.01201 -0.01211 2.06948 A13 1.76780 0.00157 0.00000 0.00117 0.00137 1.76917 A14 1.58028 -0.00014 0.00000 0.01952 0.01974 1.60001 A15 1.99242 0.00054 0.00000 0.00554 0.00536 1.99779 A16 1.79374 0.00071 0.00000 0.00517 0.00476 1.79850 A17 1.63906 -0.00149 0.00000 -0.00990 -0.00986 1.62920 A18 1.73336 0.00095 0.00000 -0.00385 -0.00363 1.72973 A19 2.06434 0.00020 0.00000 0.01602 0.01608 2.08042 A20 2.09452 -0.00020 0.00000 -0.00690 -0.00686 2.08766 A21 2.00490 -0.00012 0.00000 -0.00486 -0.00494 1.99997 A22 2.12563 0.00114 0.00000 0.00439 0.00421 2.12984 A23 2.04986 -0.00079 0.00000 -0.00479 -0.00471 2.04515 A24 2.04743 -0.00048 0.00000 -0.00016 -0.00011 2.04733 A25 1.81049 0.00052 0.00000 0.00109 0.00075 1.81124 A26 1.58439 -0.00110 0.00000 0.00596 0.00606 1.59045 A27 1.77928 0.00081 0.00000 -0.01064 -0.01049 1.76879 A28 2.10314 -0.00017 0.00000 0.00043 0.00043 2.10357 A29 2.05918 -0.00011 0.00000 0.00174 0.00179 2.06097 A30 1.99768 0.00015 0.00000 -0.00041 -0.00042 1.99726 D1 1.24835 -0.00191 0.00000 -0.01568 -0.01586 1.23249 D2 -1.52457 -0.00091 0.00000 -0.02341 -0.02351 -1.54808 D3 -3.13053 -0.00086 0.00000 -0.01300 -0.01312 3.13953 D4 0.37974 0.00014 0.00000 -0.02073 -0.02077 0.35897 D5 -0.48905 -0.00165 0.00000 -0.02734 -0.02738 -0.51642 D6 3.02122 -0.00065 0.00000 -0.03507 -0.03502 2.98619 D7 -0.22542 0.00052 0.00000 0.03624 0.03622 -0.18920 D8 -2.34995 0.00094 0.00000 0.03384 0.03383 -2.31612 D9 1.92225 0.00096 0.00000 0.03405 0.03404 1.95629 D10 -2.41634 0.00082 0.00000 0.03951 0.03949 -2.37685 D11 1.74232 0.00124 0.00000 0.03711 0.03710 1.77942 D12 -0.26867 0.00126 0.00000 0.03732 0.03731 -0.23136 D13 1.84984 0.00054 0.00000 0.03625 0.03624 1.88608 D14 -0.27469 0.00096 0.00000 0.03385 0.03385 -0.24084 D15 -2.28568 0.00098 0.00000 0.03406 0.03406 -2.25162 D16 -1.05826 0.00115 0.00000 -0.02621 -0.02613 -1.08439 D17 -3.01116 -0.00026 0.00000 -0.02711 -0.02698 -3.03814 D18 0.66161 0.00100 0.00000 -0.00541 -0.00550 0.65611 D19 1.71371 0.00030 0.00000 -0.01735 -0.01736 1.69636 D20 -0.23918 -0.00112 0.00000 -0.01825 -0.01820 -0.25739 D21 -2.84959 0.00014 0.00000 0.00345 0.00327 -2.84632 D22 -0.18043 0.00073 0.00000 0.05301 0.05301 -0.12742 D23 1.91674 0.00064 0.00000 0.06788 0.06785 1.98459 D24 -2.34180 0.00034 0.00000 0.06015 0.06018 -2.28162 D25 1.99839 0.00012 0.00000 0.04930 0.04926 2.04765 D26 -2.18763 0.00002 0.00000 0.06417 0.06410 -2.12353 D27 -0.16298 -0.00027 0.00000 0.05644 0.05643 -0.10655 D28 -2.28141 0.00080 0.00000 0.05947 0.05947 -2.22194 D29 -0.18423 0.00071 0.00000 0.07434 0.07431 -0.10993 D30 1.84041 0.00041 0.00000 0.06662 0.06663 1.90705 D31 1.19879 -0.00120 0.00000 -0.02393 -0.02408 1.17471 D32 -1.56685 -0.00067 0.00000 -0.02211 -0.02216 -1.58901 D33 -0.57477 0.00008 0.00000 -0.02074 -0.02077 -0.59555 D34 2.94278 0.00061 0.00000 -0.01892 -0.01886 2.92391 D35 3.09803 0.00038 0.00000 -0.02814 -0.02828 3.06974 D36 0.33239 0.00091 0.00000 -0.02632 -0.02637 0.30601 D37 -1.00535 0.00052 0.00000 -0.01852 -0.01843 -1.02378 D38 0.72635 -0.00055 0.00000 -0.01046 -0.01047 0.71588 D39 -2.95637 -0.00078 0.00000 -0.00701 -0.00691 -2.96328 D40 1.76078 -0.00007 0.00000 -0.02128 -0.02128 1.73950 D41 -2.79070 -0.00114 0.00000 -0.01323 -0.01332 -2.80402 D42 -0.19024 -0.00137 0.00000 -0.00977 -0.00976 -0.20000 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.099745 0.001800 NO RMS Displacement 0.029494 0.001200 NO Predicted change in Energy=-3.294966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559802 -2.683380 -0.096532 2 6 0 -1.373504 -1.569026 -0.085495 3 6 0 -0.879750 -0.351790 -0.528287 4 6 0 0.697287 0.069563 0.805047 5 6 0 0.578584 -0.928250 1.753962 6 6 0 0.818867 -2.258147 1.454829 7 1 0 -0.912901 -3.638986 0.241758 8 1 0 -2.237106 -1.569067 0.559080 9 1 0 -0.034675 -0.718093 2.615552 10 1 0 1.644221 -2.535331 0.826151 11 1 0 0.549008 -2.997976 2.186123 12 1 0 0.208381 -2.726691 -0.847336 13 1 0 -1.482225 0.532115 -0.429682 14 1 0 -0.212268 -0.343619 -1.369958 15 1 0 1.449345 -0.018853 0.042623 16 1 0 0.437620 1.079648 1.061675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379862 0.000000 3 C 2.392717 1.386190 0.000000 4 C 3.157818 2.786793 2.107691 0.000000 5 C 2.792979 2.757688 2.769061 1.382085 0.000000 6 C 2.118554 2.766582 3.232993 2.419759 1.384140 7 H 1.073453 2.145690 3.376348 4.082075 3.443745 8 H 2.117751 1.077630 2.122863 3.369907 3.125140 9 H 3.390208 3.132444 3.275981 2.105730 1.078235 10 H 2.393946 3.297197 3.601775 2.771750 2.139889 11 H 2.557136 3.301242 4.051132 3.367365 2.114569 12 H 1.075028 2.103081 2.631725 3.284575 3.184052 13 H 3.361735 2.131919 1.074238 2.547309 3.338847 14 H 2.686425 2.121306 1.074248 2.393462 3.275075 15 H 3.340021 3.223031 2.421047 1.074569 2.124596 16 H 4.061610 3.407587 2.512461 1.074038 2.128565 6 7 8 9 10 6 C 0.000000 7 H 2.525327 0.000000 8 H 3.258246 2.477655 0.000000 9 H 2.108929 3.864945 3.131124 0.000000 10 H 1.073907 2.845777 4.008702 3.053359 0.000000 11 H 1.074691 2.515677 3.528665 2.392271 1.806393 12 H 2.427383 1.809884 3.049345 4.010628 2.213326 13 H 4.078231 4.262986 2.441816 3.596091 4.556425 14 H 3.564839 3.734697 3.053340 4.007002 3.615667 15 H 2.721446 4.327266 4.032346 3.051428 2.642831 16 H 3.382425 4.976112 3.797691 2.422699 3.818302 11 12 13 14 15 11 H 0.000000 12 H 3.064554 0.000000 13 H 4.840443 3.694915 0.000000 14 H 4.502318 2.475705 1.806604 0.000000 15 H 3.778938 3.108763 3.020056 2.204953 0.000000 16 H 4.231289 4.264398 2.491936 2.891520 1.807971 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 0.951671 1.257640 -0.256505 2 6 0 1.365311 0.137158 0.434466 3 6 0 1.157818 -1.121543 -0.107883 4 6 0 -0.939674 -1.271114 -0.251121 5 6 0 -1.378774 -0.134341 0.400873 6 6 0 -1.157962 1.134428 -0.106385 7 1 0 1.096689 2.245264 0.138299 8 1 0 1.526548 0.218371 1.496866 9 1 0 -1.573879 -0.217275 1.458061 10 1 0 -1.265243 1.328032 -1.157235 11 1 0 -1.374496 1.976567 0.525181 12 1 0 0.937560 1.198867 -1.329833 13 1 0 1.393144 -1.994238 0.472644 14 1 0 1.270873 -1.248989 -1.168537 15 1 0 -0.928143 -1.287805 -1.325499 16 1 0 -1.073397 -2.232164 0.209379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456753 3.8231124 2.4197316 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 229.6622590850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000245 0.000032 0.009140 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724534. 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) = -231.601198646 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.002509874 0.000097669 0.000080582 2 6 -0.000255512 -0.000995623 -0.005302950 3 6 -0.001448977 0.000257743 0.001590041 4 6 -0.001218390 0.001819909 0.001409283 5 6 0.003426453 -0.000805524 0.001430167 6 6 -0.000181981 0.000968218 0.003506626 7 1 -0.001545272 0.000727953 0.000547570 8 1 0.001633092 -0.000045180 -0.000530492 9 1 -0.001016834 -0.000643523 -0.002272568 10 1 -0.000699729 0.001631814 -0.001641692 11 1 0.002505329 -0.000602515 0.000422178 12 1 0.000146052 -0.001555695 0.000271503 13 1 -0.000665535 -0.000360663 -0.000702118 14 1 0.000327703 -0.000055718 0.000297433 15 1 -0.000201115 -0.000690610 -0.000156157 16 1 0.001704588 0.000251746 0.001050594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302950 RMS 0.001503557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402406 RMS 0.000913648 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 18 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 --- -0.19118 0.00336 0.01330 0.01743 0.02046 Eigenvalues --- 0.02175 0.02699 0.02972 0.03189 0.03887 Eigenvalues --- 0.04736 0.05006 0.05637 0.05752 0.05866 Eigenvalues --- 0.06099 0.06532 0.06973 0.07067 0.07708 Eigenvalues --- 0.08128 0.08635 0.09522 0.12308 0.15307 Eigenvalues --- 0.16536 0.20391 0.30744 0.34302 0.36113 Eigenvalues --- 0.37925 0.38183 0.38236 0.38543 0.38701 Eigenvalues --- 0.38807 0.38915 0.38974 0.41321 0.42479 Eigenvalues --- 0.44717 0.555511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60419 -0.53175 -0.23692 -0.22076 0.20762 R13 D42 D17 D4 D35 1 0.19318 -0.11894 0.11628 0.11206 -0.10368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06259 0.20762 -0.00066 -0.19118 2 R2 -0.57993 -0.53175 0.00105 0.00336 3 R3 0.00415 -0.00276 0.00143 0.01330 4 R4 0.00345 -0.00320 0.00038 0.01743 5 R5 -0.06460 -0.23692 -0.00018 0.02046 6 R6 0.00001 -0.00245 -0.00024 0.02175 7 R7 0.57800 0.60419 0.00003 0.02699 8 R8 -0.00419 0.00053 -0.00010 0.02972 9 R9 -0.00349 0.00240 0.00000 0.03189 10 R10 -0.06515 -0.22076 -0.00027 0.03887 11 R11 -0.00349 0.00290 -0.00033 0.04736 12 R12 -0.00420 0.00128 0.00039 0.05006 13 R13 0.06620 0.19318 -0.00019 0.05637 14 R14 0.00000 0.00236 -0.00004 0.05752 15 R15 0.00344 -0.00219 0.00080 0.05866 16 R16 0.00415 -0.00219 -0.00028 0.06099 17 A1 0.10796 0.09561 -0.00028 0.06532 18 A2 -0.04465 -0.02189 -0.00013 0.06973 19 A3 -0.01895 -0.04757 0.00001 0.07067 20 A4 0.04402 -0.01348 0.00015 0.07708 21 A5 0.01022 0.05376 -0.00010 0.08128 22 A6 -0.01820 0.00205 -0.00034 0.08635 23 A7 0.00894 0.00263 -0.00004 0.09522 24 A8 -0.01518 -0.00601 -0.00003 0.12308 25 A9 0.00609 -0.00673 -0.00017 0.15307 26 A10 -0.10513 -0.07679 0.00016 0.16536 27 A11 0.04374 0.03834 -0.00042 0.20391 28 A12 0.02495 0.04431 -0.00003 0.30744 29 A13 -0.04483 -0.02048 0.00299 0.34302 30 A14 -0.01300 -0.04070 0.00000 0.36113 31 A15 0.01942 -0.00967 0.00000 0.37925 32 A16 -0.10837 -0.09373 -0.00003 0.38183 33 A17 -0.00674 -0.02361 -0.00003 0.38236 34 A18 -0.04820 0.00493 -0.00007 0.38543 35 A19 0.01899 0.03228 -0.00003 0.38701 36 A20 0.04625 0.03614 -0.00005 0.38807 37 A21 0.01824 -0.01142 -0.00001 0.38915 38 A22 -0.00906 -0.00676 0.00005 0.38974 39 A23 0.01391 0.00686 0.00065 0.41321 40 A24 -0.00521 -0.00754 0.00003 0.42479 41 A25 0.10940 0.09990 0.00399 0.44717 42 A26 0.00649 0.02086 -0.00654 0.55551 43 A27 0.04733 0.01031 0.000001000.00000 44 A28 -0.02273 -0.03480 0.000001000.00000 45 A29 -0.04459 -0.03322 0.000001000.00000 46 A30 -0.01821 -0.00088 0.000001000.00000 47 D1 0.05268 0.03703 0.000001000.00000 48 D2 0.05193 0.06936 0.000001000.00000 49 D3 0.16635 0.07973 0.000001000.00000 50 D4 0.16560 0.11206 0.000001000.00000 51 D5 -0.01430 -0.06481 0.000001000.00000 52 D6 -0.01505 -0.03248 0.000001000.00000 53 D7 -0.00586 -0.00656 0.000001000.00000 54 D8 -0.00328 0.00597 0.000001000.00000 55 D9 0.00841 0.00086 0.000001000.00000 56 D10 -0.01312 -0.01182 0.000001000.00000 57 D11 -0.01054 0.00072 0.000001000.00000 58 D12 0.00115 -0.00440 0.000001000.00000 59 D13 -0.00278 -0.02325 0.000001000.00000 60 D14 -0.00021 -0.01071 0.000001000.00000 61 D15 0.01149 -0.01582 0.000001000.00000 62 D16 0.05959 0.05501 0.000001000.00000 63 D17 0.16883 0.11628 0.000001000.00000 64 D18 -0.00984 -0.02384 0.000001000.00000 65 D19 0.05598 0.02284 0.000001000.00000 66 D20 0.16522 0.08411 0.000001000.00000 67 D21 -0.01344 -0.05601 0.000001000.00000 68 D22 0.00786 0.01451 0.000001000.00000 69 D23 0.00320 0.02165 0.000001000.00000 70 D24 0.01365 0.00581 0.000001000.00000 71 D25 -0.00689 0.01623 0.000001000.00000 72 D26 -0.01154 0.02337 0.000001000.00000 73 D27 -0.00110 0.00753 0.000001000.00000 74 D28 0.00428 -0.00594 0.000001000.00000 75 D29 -0.00038 0.00120 0.000001000.00000 76 D30 0.01006 -0.01464 0.000001000.00000 77 D31 -0.05376 -0.06198 0.000001000.00000 78 D32 -0.05181 -0.03833 0.000001000.00000 79 D33 0.01454 0.01285 0.000001000.00000 80 D34 0.01649 0.03649 0.000001000.00000 81 D35 -0.16632 -0.10368 0.000001000.00000 82 D36 -0.16437 -0.08004 0.000001000.00000 83 D37 -0.05468 -0.03453 0.000001000.00000 84 D38 0.01526 0.04254 0.000001000.00000 85 D39 -0.16478 -0.09821 0.000001000.00000 86 D40 -0.05273 -0.05526 0.000001000.00000 87 D41 0.01722 0.02181 0.000001000.00000 88 D42 -0.16282 -0.11894 0.000001000.00000 RFO step: Lambda0=2.272012293D-06 Lambda=-6.00771144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03582655 RMS(Int)= 0.00052285 Iteration 2 RMS(Cart)= 0.00068084 RMS(Int)= 0.00016403 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60756 -0.00114 0.00000 -0.00086 -0.00082 2.60674 R2 4.00349 0.00340 0.00000 0.00831 0.00829 4.01178 R3 2.02853 0.00003 0.00000 -0.00017 -0.00017 2.02836 R4 2.03151 -0.00002 0.00000 -0.00055 -0.00055 2.03096 R5 2.61952 -0.00030 0.00000 -0.00441 -0.00442 2.61510 R6 2.03643 -0.00163 0.00000 -0.00009 -0.00009 2.03633 R7 3.98296 0.00255 0.00000 0.01653 0.01655 3.99951 R8 2.03002 0.00001 0.00000 -0.00064 -0.00064 2.02938 R9 2.03004 -0.00003 0.00000 -0.00039 -0.00039 2.02965 R10 2.61176 -0.00020 0.00000 0.00178 0.00181 2.61357 R11 2.03064 0.00003 0.00000 -0.00024 -0.00024 2.03040 R12 2.02964 0.00008 0.00000 0.00014 0.00014 2.02977 R13 2.61565 -0.00106 0.00000 -0.00227 -0.00231 2.61334 R14 2.03757 -0.00136 0.00000 -0.00007 -0.00007 2.03750 R15 2.02939 0.00000 0.00000 -0.00009 -0.00009 2.02930 R16 2.03087 0.00007 0.00000 -0.00071 -0.00071 2.03016 A1 1.78831 0.00047 0.00000 -0.00124 -0.00173 1.78658 A2 2.12049 -0.00048 0.00000 -0.00585 -0.00578 2.11471 A3 2.04823 0.00016 0.00000 0.00413 0.00417 2.05240 A4 1.73349 0.00098 0.00000 0.00449 0.00479 1.73827 A5 1.62532 -0.00105 0.00000 -0.00337 -0.00331 1.62201 A6 2.00345 0.00009 0.00000 0.00196 0.00193 2.00538 A7 2.09042 0.00170 0.00000 0.00481 0.00443 2.09485 A8 2.06841 -0.00099 0.00000 0.00208 0.00213 2.07054 A9 2.06752 -0.00098 0.00000 0.00074 0.00075 2.06827 A10 1.81315 0.00034 0.00000 -0.00856 -0.00913 1.80402 A11 2.08684 -0.00044 0.00000 0.00580 0.00578 2.09262 A12 2.06948 0.00007 0.00000 0.00043 0.00042 2.06990 A13 1.76917 0.00099 0.00000 -0.01406 -0.01380 1.75537 A14 1.60001 -0.00086 0.00000 0.00525 0.00543 1.60544 A15 1.99779 0.00011 0.00000 0.00323 0.00317 2.00096 A16 1.79850 0.00027 0.00000 -0.00258 -0.00307 1.79543 A17 1.62920 -0.00084 0.00000 -0.00496 -0.00489 1.62431 A18 1.72973 0.00163 0.00000 0.00573 0.00602 1.73575 A19 2.08042 -0.00038 0.00000 0.00309 0.00316 2.08357 A20 2.08766 -0.00032 0.00000 -0.00507 -0.00503 2.08263 A21 1.99997 0.00017 0.00000 0.00314 0.00311 2.00308 A22 2.12984 0.00150 0.00000 0.00138 0.00108 2.13093 A23 2.04515 -0.00075 0.00000 0.00078 0.00088 2.04603 A24 2.04733 -0.00092 0.00000 0.00220 0.00226 2.04959 A25 1.81124 0.00003 0.00000 -0.00469 -0.00532 1.80592 A26 1.59045 -0.00098 0.00000 0.00875 0.00896 1.59942 A27 1.76879 0.00133 0.00000 -0.02271 -0.02237 1.74642 A28 2.10357 -0.00009 0.00000 -0.00521 -0.00519 2.09839 A29 2.06097 -0.00024 0.00000 0.01246 0.01243 2.07340 A30 1.99726 0.00015 0.00000 0.00190 0.00185 1.99912 D1 1.23249 -0.00197 0.00000 -0.01163 -0.01187 1.22062 D2 -1.54808 -0.00093 0.00000 -0.03509 -0.03521 -1.58329 D3 3.13953 -0.00062 0.00000 -0.00952 -0.00970 3.12984 D4 0.35897 0.00043 0.00000 -0.03297 -0.03304 0.32592 D5 -0.51642 -0.00106 0.00000 -0.00830 -0.00833 -0.52476 D6 2.98619 -0.00001 0.00000 -0.03176 -0.03168 2.95452 D7 -0.18920 0.00075 0.00000 0.05904 0.05900 -0.13021 D8 -2.31612 0.00114 0.00000 0.06267 0.06267 -2.25344 D9 1.95629 0.00106 0.00000 0.06134 0.06139 2.01768 D10 -2.37685 0.00072 0.00000 0.06409 0.06404 -2.31281 D11 1.77942 0.00111 0.00000 0.06772 0.06772 1.84714 D12 -0.23136 0.00103 0.00000 0.06639 0.06644 -0.16492 D13 1.88608 0.00071 0.00000 0.06216 0.06209 1.94817 D14 -0.24084 0.00110 0.00000 0.06578 0.06577 -0.17507 D15 -2.25162 0.00102 0.00000 0.06446 0.06449 -2.18713 D16 -1.08439 0.00135 0.00000 -0.04198 -0.04188 -1.12627 D17 -3.03814 0.00008 0.00000 -0.02116 -0.02097 -3.05911 D18 0.65611 0.00055 0.00000 -0.04068 -0.04071 0.61541 D19 1.69636 0.00030 0.00000 -0.01826 -0.01828 1.67807 D20 -0.25739 -0.00097 0.00000 0.00256 0.00262 -0.25477 D21 -2.84632 -0.00050 0.00000 -0.01696 -0.01711 -2.86343 D22 -0.12742 0.00028 0.00000 0.05586 0.05577 -0.07165 D23 1.98459 -0.00031 0.00000 0.05705 0.05697 2.04156 D24 -2.28162 -0.00009 0.00000 0.06005 0.05998 -2.22164 D25 2.04765 0.00038 0.00000 0.05257 0.05259 2.10023 D26 -2.12353 -0.00022 0.00000 0.05376 0.05379 -2.06974 D27 -0.10655 0.00000 0.00000 0.05676 0.05680 -0.04976 D28 -2.22194 0.00041 0.00000 0.05534 0.05533 -2.16661 D29 -0.10993 -0.00019 0.00000 0.05653 0.05653 -0.05340 D30 1.90705 0.00004 0.00000 0.05953 0.05954 1.96658 D31 1.17471 -0.00132 0.00000 -0.01201 -0.01227 1.16245 D32 -1.58901 -0.00059 0.00000 -0.02547 -0.02558 -1.61459 D33 -0.59555 -0.00035 0.00000 -0.00556 -0.00561 -0.60116 D34 2.92391 0.00038 0.00000 -0.01902 -0.01892 2.90499 D35 3.06974 0.00073 0.00000 -0.00893 -0.00913 3.06061 D36 0.30601 0.00146 0.00000 -0.02238 -0.02244 0.28357 D37 -1.02378 0.00077 0.00000 -0.04284 -0.04274 -1.06652 D38 0.71588 -0.00043 0.00000 -0.03705 -0.03708 0.67880 D39 -2.96328 -0.00077 0.00000 -0.01769 -0.01745 -2.98073 D40 1.73950 0.00008 0.00000 -0.02965 -0.02968 1.70981 D41 -2.80402 -0.00112 0.00000 -0.02387 -0.02403 -2.82805 D42 -0.20000 -0.00146 0.00000 -0.00450 -0.00440 -0.20440 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.090304 0.001800 NO RMS Displacement 0.035884 0.001200 NO Predicted change in Energy=-3.286844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581007 -2.691488 -0.079578 2 6 0 -1.370702 -1.560468 -0.080067 3 6 0 -0.862598 -0.361348 -0.548021 4 6 0 0.685079 0.083339 0.825406 5 6 0 0.573621 -0.934378 1.755261 6 6 0 0.839364 -2.253484 1.436197 7 1 0 -0.952911 -3.628448 0.289072 8 1 0 -2.239790 -1.537207 0.556588 9 1 0 -0.041821 -0.746873 2.620470 10 1 0 1.656702 -2.497853 0.783955 11 1 0 0.594056 -3.018074 2.149903 12 1 0 0.173663 -2.772056 -0.840526 13 1 0 -1.451887 0.533651 -0.477469 14 1 0 -0.175438 -0.381279 -1.373240 15 1 0 1.448684 0.027340 0.071620 16 1 0 0.396064 1.080744 1.099939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379429 0.000000 3 C 2.393384 1.383850 0.000000 4 C 3.181452 2.783563 2.116448 0.000000 5 C 2.790562 2.746054 2.774202 1.383041 0.000000 6 C 2.122940 2.768343 3.227069 2.420251 1.382918 7 H 1.073363 2.141811 3.373844 4.092436 3.426080 8 H 2.118639 1.077582 2.121194 3.354593 3.116970 9 H 3.370832 3.117814 3.295700 2.107105 1.078199 10 H 2.406351 3.284875 3.561697 2.758319 2.135639 11 H 2.541263 3.310235 4.056948 3.373625 2.120837 12 H 1.074737 2.105067 2.640248 3.345170 3.205486 13 H 3.364264 2.133039 1.073901 2.543008 3.353040 14 H 2.678640 2.119302 1.074044 2.406326 3.264127 15 H 3.396253 3.239303 2.424264 1.074441 2.127271 16 H 4.071322 3.389672 2.525793 1.074111 2.126426 6 7 8 9 10 6 C 0.000000 7 H 2.533509 0.000000 8 H 3.281456 2.470002 0.000000 9 H 2.109233 3.816933 3.116939 0.000000 10 H 1.073862 2.886734 4.019600 3.053473 0.000000 11 H 1.074314 2.495667 3.572436 2.405021 1.807115 12 H 2.428075 1.810682 3.049842 4.015756 2.216649 13 H 4.084124 4.261412 2.445101 3.636654 4.521563 14 H 3.525324 3.729859 3.053187 4.012634 3.534135 15 H 2.726811 4.379466 4.035820 3.052482 2.631975 16 H 3.380334 4.965252 3.754547 2.417425 3.807284 11 12 13 14 15 11 H 0.000000 12 H 3.029839 0.000000 13 H 4.868646 3.701611 0.000000 14 H 4.467364 2.474160 1.807989 0.000000 15 H 3.784732 3.208474 2.995190 2.211868 0.000000 16 H 4.235792 4.319599 2.490472 2.929290 1.809726 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 1.007849 1.227618 -0.231170 2 6 0 1.363417 0.073907 0.436174 3 6 0 1.114478 -1.161478 -0.135574 4 6 0 -0.998493 -1.241433 -0.226763 5 6 0 -1.378616 -0.071329 0.405032 6 6 0 -1.112163 1.174339 -0.133275 7 1 0 1.182615 2.194954 0.199905 8 1 0 1.533516 0.123740 1.499078 9 1 0 -1.573413 -0.123412 1.464209 10 1 0 -1.195850 1.335036 -1.191742 11 1 0 -1.294374 2.046948 0.466311 12 1 0 1.013945 1.203223 -1.305614 13 1 0 1.321998 -2.058643 0.416959 14 1 0 1.201529 -1.261614 -1.201391 15 1 0 -1.007976 -1.287985 -1.300153 16 1 0 -1.160826 -2.181992 0.265892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399066 3.8216838 2.4157032 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 229.5913102808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.000065 -0.000177 0.020391 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601620586 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.001927534 0.000404515 0.000549979 2 6 -0.002422102 -0.001626065 -0.007703671 3 6 -0.000980035 0.001033602 0.002607071 4 6 -0.001531844 0.000301387 0.002379435 5 6 0.005126219 0.000395386 0.001931758 6 6 -0.001098558 0.000366415 0.002434363 7 1 -0.001280037 0.000521202 0.000259200 8 1 0.002120867 0.000086041 0.000134914 9 1 -0.001276564 -0.000789663 -0.002469498 10 1 -0.000681195 0.001288311 -0.001482661 11 1 0.002805793 0.000219631 0.001258043 12 1 0.000283253 -0.001367247 0.000390318 13 1 -0.000983281 -0.000497032 -0.000837949 14 1 0.000344700 0.000072252 0.000161193 15 1 -0.000341775 -0.000731577 -0.000250816 16 1 0.001842090 0.000322844 0.000638321 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703671 RMS 0.001847649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836741 RMS 0.001032712 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 18 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 --- -0.19124 0.00337 0.00913 0.01799 0.02037 Eigenvalues --- 0.02162 0.02797 0.02977 0.03203 0.03939 Eigenvalues --- 0.04739 0.05037 0.05650 0.05759 0.05797 Eigenvalues --- 0.06104 0.06558 0.06978 0.07160 0.07710 Eigenvalues --- 0.08142 0.08713 0.09541 0.12395 0.15341 Eigenvalues --- 0.16590 0.20490 0.30796 0.34220 0.36118 Eigenvalues --- 0.37925 0.38183 0.38238 0.38544 0.38701 Eigenvalues --- 0.38808 0.38916 0.38974 0.41358 0.42482 Eigenvalues --- 0.44484 0.551581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60041 -0.53339 -0.23701 -0.22041 0.20749 R13 D42 D17 D4 D35 1 0.19379 -0.12129 0.11634 0.11449 -0.10567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06300 0.20749 -0.00027 -0.19124 2 R2 -0.57953 -0.53339 0.00087 0.00337 3 R3 0.00415 -0.00272 0.00164 0.00913 4 R4 0.00345 -0.00318 0.00072 0.01799 5 R5 -0.06440 -0.23701 0.00008 0.02037 6 R6 0.00000 -0.00257 0.00002 0.02162 7 R7 0.57800 0.60041 -0.00033 0.02797 8 R8 -0.00419 0.00053 -0.00005 0.02977 9 R9 -0.00348 0.00247 -0.00002 0.03203 10 R10 -0.06525 -0.22041 -0.00066 0.03939 11 R11 -0.00348 0.00294 -0.00047 0.04739 12 R12 -0.00419 0.00136 0.00034 0.05037 13 R13 0.06598 0.19379 -0.00055 0.05650 14 R14 0.00000 0.00238 -0.00031 0.05759 15 R15 0.00345 -0.00213 0.00028 0.05797 16 R16 0.00415 -0.00209 -0.00012 0.06104 17 A1 0.10769 0.09577 -0.00015 0.06558 18 A2 -0.04392 -0.02128 0.00002 0.06978 19 A3 -0.01954 -0.04832 0.00034 0.07160 20 A4 0.04405 -0.01304 0.00004 0.07710 21 A5 0.01064 0.05402 -0.00014 0.08142 22 A6 -0.01821 0.00176 -0.00048 0.08713 23 A7 0.00584 -0.00118 -0.00023 0.09541 24 A8 -0.01389 -0.00438 0.00018 0.12395 25 A9 0.00794 -0.00446 0.00014 0.15341 26 A10 -0.10587 -0.07715 0.00042 0.16590 27 A11 0.04276 0.03829 -0.00153 0.20490 28 A12 0.02345 0.04234 -0.00057 0.30796 29 A13 -0.04460 -0.01926 0.00371 0.34220 30 A14 -0.01225 -0.04021 0.00017 0.36118 31 A15 0.01866 -0.01097 -0.00002 0.37925 32 A16 -0.10838 -0.09289 -0.00002 0.38183 33 A17 -0.00718 -0.02336 0.00013 0.38238 34 A18 -0.04788 0.00565 0.00006 0.38544 35 A19 0.01946 0.03314 -0.00007 0.38701 36 A20 0.04537 0.03461 -0.00001 0.38808 37 A21 0.01818 -0.01193 0.00010 0.38916 38 A22 -0.00593 -0.00295 0.00003 0.38974 39 A23 0.01271 0.00489 0.00169 0.41358 40 A24 -0.00703 -0.00981 0.00029 0.42482 41 A25 0.10961 0.10224 0.00393 0.44484 42 A26 0.00651 0.02084 -0.00727 0.55158 43 A27 0.04659 0.01124 0.000001000.00000 44 A28 -0.02164 -0.03380 0.000001000.00000 45 A29 -0.04314 -0.03399 0.000001000.00000 46 A30 -0.01747 -0.00013 0.000001000.00000 47 D1 0.05383 0.03756 0.000001000.00000 48 D2 0.05270 0.07148 0.000001000.00000 49 D3 0.16670 0.08056 0.000001000.00000 50 D4 0.16558 0.11449 0.000001000.00000 51 D5 -0.01380 -0.06504 0.000001000.00000 52 D6 -0.01492 -0.03112 0.000001000.00000 53 D7 -0.00306 -0.00640 0.000001000.00000 54 D8 -0.00228 0.00413 0.000001000.00000 55 D9 0.00883 -0.00141 0.000001000.00000 56 D10 -0.01121 -0.01277 0.000001000.00000 57 D11 -0.01043 -0.00225 0.000001000.00000 58 D12 0.00068 -0.00778 0.000001000.00000 59 D13 -0.00096 -0.02425 0.000001000.00000 60 D14 -0.00018 -0.01373 0.000001000.00000 61 D15 0.01094 -0.01926 0.000001000.00000 62 D16 0.05875 0.05602 0.000001000.00000 63 D17 0.16878 0.11634 0.000001000.00000 64 D18 -0.01084 -0.02336 0.000001000.00000 65 D19 0.05570 0.02216 0.000001000.00000 66 D20 0.16573 0.08247 0.000001000.00000 67 D21 -0.01389 -0.05722 0.000001000.00000 68 D22 0.00544 0.01326 0.000001000.00000 69 D23 0.00192 0.02231 0.000001000.00000 70 D24 0.01233 0.00597 0.000001000.00000 71 D25 -0.00734 0.01730 0.000001000.00000 72 D26 -0.01085 0.02635 0.000001000.00000 73 D27 -0.00045 0.01000 0.000001000.00000 74 D28 0.00337 -0.00538 0.000001000.00000 75 D29 -0.00015 0.00366 0.000001000.00000 76 D30 0.01026 -0.01268 0.000001000.00000 77 D31 -0.05464 -0.06523 0.000001000.00000 78 D32 -0.05260 -0.03888 0.000001000.00000 79 D33 0.01430 0.00882 0.000001000.00000 80 D34 0.01634 0.03517 0.000001000.00000 81 D35 -0.16643 -0.10567 0.000001000.00000 82 D36 -0.16439 -0.07932 0.000001000.00000 83 D37 -0.05462 -0.03089 0.000001000.00000 84 D38 0.01524 0.04740 0.000001000.00000 85 D39 -0.16571 -0.09780 0.000001000.00000 86 D40 -0.05277 -0.05438 0.000001000.00000 87 D41 0.01709 0.02390 0.000001000.00000 88 D42 -0.16386 -0.12129 0.000001000.00000 RFO step: Lambda0=3.686597752D-07 Lambda=-7.10542497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03025493 RMS(Int)= 0.00051864 Iteration 2 RMS(Cart)= 0.00059213 RMS(Int)= 0.00013906 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60674 -0.00047 0.00000 0.00252 0.00253 2.60927 R2 4.01178 0.00384 0.00000 0.03602 0.03599 4.04777 R3 2.02836 0.00008 0.00000 0.00021 0.00021 2.02858 R4 2.03096 0.00003 0.00000 -0.00094 -0.00094 2.03002 R5 2.61510 -0.00018 0.00000 -0.00004 0.00001 2.61511 R6 2.03633 -0.00163 0.00000 -0.00038 -0.00038 2.03595 R7 3.99951 0.00287 0.00000 0.04076 0.04079 4.04030 R8 2.02938 0.00007 0.00000 0.00011 0.00011 2.02949 R9 2.02965 0.00010 0.00000 0.00003 0.00003 2.02967 R10 2.61357 -0.00118 0.00000 -0.00844 -0.00848 2.60509 R11 2.03040 -0.00003 0.00000 -0.00110 -0.00110 2.02930 R12 2.02977 -0.00003 0.00000 -0.00161 -0.00161 2.02817 R13 2.61334 -0.00119 0.00000 -0.00225 -0.00227 2.61106 R14 2.03750 -0.00139 0.00000 0.00016 0.00016 2.03766 R15 2.02930 0.00009 0.00000 0.00009 0.00009 2.02939 R16 2.03016 0.00004 0.00000 -0.00097 -0.00097 2.02919 A1 1.78658 0.00077 0.00000 0.00007 -0.00037 1.78620 A2 2.11471 -0.00057 0.00000 -0.00867 -0.00864 2.10607 A3 2.05240 0.00031 0.00000 0.01466 0.01466 2.06706 A4 1.73827 0.00102 0.00000 -0.00558 -0.00543 1.73285 A5 1.62201 -0.00140 0.00000 -0.01165 -0.01149 1.61052 A6 2.00538 0.00003 0.00000 0.00273 0.00262 2.00800 A7 2.09485 0.00132 0.00000 0.00554 0.00540 2.10025 A8 2.07054 -0.00096 0.00000 -0.00212 -0.00216 2.06838 A9 2.06827 -0.00083 0.00000 0.00178 0.00178 2.07005 A10 1.80402 0.00040 0.00000 -0.00942 -0.00966 1.79437 A11 2.09262 -0.00050 0.00000 -0.00536 -0.00535 2.08727 A12 2.06990 0.00000 0.00000 0.00142 0.00145 2.07135 A13 1.75537 0.00139 0.00000 0.00347 0.00360 1.75897 A14 1.60544 -0.00108 0.00000 0.00070 0.00069 1.60613 A15 2.00096 0.00012 0.00000 0.00732 0.00730 2.00826 A16 1.79543 0.00096 0.00000 -0.00450 -0.00479 1.79064 A17 1.62431 -0.00124 0.00000 -0.02441 -0.02438 1.59994 A18 1.73575 0.00131 0.00000 -0.01222 -0.01196 1.72379 A19 2.08357 -0.00035 0.00000 0.00264 0.00233 2.08590 A20 2.08263 -0.00028 0.00000 0.01568 0.01557 2.09821 A21 2.00308 0.00009 0.00000 0.00151 0.00106 2.00414 A22 2.13093 0.00119 0.00000 -0.00691 -0.00738 2.12355 A23 2.04603 -0.00057 0.00000 0.01122 0.01118 2.05721 A24 2.04959 -0.00090 0.00000 0.00697 0.00690 2.05649 A25 1.80592 0.00028 0.00000 -0.01048 -0.01103 1.79489 A26 1.59942 -0.00129 0.00000 -0.00532 -0.00528 1.59414 A27 1.74642 0.00214 0.00000 0.00841 0.00865 1.75507 A28 2.09839 0.00000 0.00000 -0.00902 -0.00907 2.08932 A29 2.07340 -0.00081 0.00000 0.00533 0.00543 2.07883 A30 1.99912 0.00027 0.00000 0.00755 0.00753 2.00665 D1 1.22062 -0.00246 0.00000 -0.01713 -0.01722 1.20341 D2 -1.58329 -0.00076 0.00000 -0.03456 -0.03455 -1.61784 D3 3.12984 -0.00089 0.00000 -0.02791 -0.02803 3.10180 D4 0.32592 0.00081 0.00000 -0.04535 -0.04537 0.28056 D5 -0.52476 -0.00136 0.00000 -0.00813 -0.00809 -0.53285 D6 2.95452 0.00034 0.00000 -0.02556 -0.02543 2.92909 D7 -0.13021 0.00058 0.00000 0.05443 0.05446 -0.07575 D8 -2.25344 0.00091 0.00000 0.06734 0.06733 -2.18612 D9 2.01768 0.00066 0.00000 0.05977 0.05975 2.07743 D10 -2.31281 0.00053 0.00000 0.06596 0.06602 -2.24679 D11 1.84714 0.00086 0.00000 0.07888 0.07889 1.92603 D12 -0.16492 0.00061 0.00000 0.07130 0.07131 -0.09361 D13 1.94817 0.00065 0.00000 0.06642 0.06643 2.01460 D14 -0.17507 0.00098 0.00000 0.07933 0.07930 -0.09577 D15 -2.18713 0.00073 0.00000 0.07176 0.07172 -2.11541 D16 -1.12627 0.00206 0.00000 -0.02248 -0.02230 -1.14857 D17 -3.05911 0.00028 0.00000 -0.01764 -0.01754 -3.07665 D18 0.61541 0.00102 0.00000 -0.02678 -0.02674 0.58867 D19 1.67807 0.00034 0.00000 -0.00582 -0.00569 1.67238 D20 -0.25477 -0.00144 0.00000 -0.00097 -0.00094 -0.25571 D21 -2.86343 -0.00070 0.00000 -0.01011 -0.01014 -2.87357 D22 -0.07165 0.00011 0.00000 0.02962 0.02964 -0.04201 D23 2.04156 -0.00043 0.00000 0.02418 0.02416 2.06572 D24 -2.22164 -0.00041 0.00000 0.01888 0.01896 -2.20268 D25 2.10023 0.00030 0.00000 0.02151 0.02151 2.12174 D26 -2.06974 -0.00024 0.00000 0.01607 0.01603 -2.05371 D27 -0.04976 -0.00022 0.00000 0.01077 0.01083 -0.03893 D28 -2.16661 0.00036 0.00000 0.02961 0.02962 -2.13699 D29 -0.05340 -0.00019 0.00000 0.02417 0.02414 -0.02926 D30 1.96658 -0.00017 0.00000 0.01887 0.01894 1.98552 D31 1.16245 -0.00153 0.00000 0.01224 0.01211 1.17456 D32 -1.61459 -0.00049 0.00000 -0.02434 -0.02442 -1.63901 D33 -0.60116 -0.00053 0.00000 0.04335 0.04342 -0.55774 D34 2.90499 0.00052 0.00000 0.00677 0.00689 2.91188 D35 3.06061 0.00059 0.00000 0.00102 0.00083 3.06145 D36 0.28357 0.00163 0.00000 -0.03556 -0.03569 0.24788 D37 -1.06652 0.00133 0.00000 -0.05189 -0.05180 -1.11832 D38 0.67880 -0.00005 0.00000 -0.06808 -0.06805 0.61075 D39 -2.98073 -0.00111 0.00000 -0.05759 -0.05743 -3.03817 D40 1.70981 0.00035 0.00000 -0.01441 -0.01444 1.69537 D41 -2.82805 -0.00103 0.00000 -0.03060 -0.03069 -2.85874 D42 -0.20440 -0.00209 0.00000 -0.02011 -0.02007 -0.22447 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.123001 0.001800 NO RMS Displacement 0.030312 0.001200 NO Predicted change in Energy=-3.827084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601978 -2.696484 -0.074221 2 6 0 -1.373303 -1.551311 -0.086675 3 6 0 -0.851461 -0.362306 -0.565219 4 6 0 0.683658 0.086687 0.853584 5 6 0 0.561887 -0.941510 1.763746 6 6 0 0.859239 -2.247997 1.426384 7 1 0 -0.988915 -3.612921 0.329233 8 1 0 -2.250515 -1.515333 0.537784 9 1 0 -0.050967 -0.773594 2.634901 10 1 0 1.661352 -2.451577 0.741950 11 1 0 0.659145 -3.029100 2.135533 12 1 0 0.150105 -2.814885 -0.832078 13 1 0 -1.440694 0.534122 -0.514107 14 1 0 -0.146088 -0.397643 -1.374416 15 1 0 1.442725 0.035205 0.095728 16 1 0 0.376893 1.080764 1.117384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380767 0.000000 3 C 2.398272 1.383856 0.000000 4 C 3.203080 2.792528 2.138034 0.000000 5 C 2.795109 2.746065 2.785159 1.378554 0.000000 6 C 2.141987 2.785491 3.232462 2.410327 1.381716 7 H 1.073477 2.137982 3.374231 4.093842 3.405767 8 H 2.118335 1.077379 2.122131 3.357912 3.121195 9 H 3.367560 3.124162 3.324262 2.110177 1.078284 10 H 2.418424 3.272037 3.519655 2.722339 2.129129 11 H 2.565945 3.354535 4.085068 3.369291 2.122667 12 H 1.074242 2.114951 2.662610 3.397831 3.227600 13 H 3.366565 2.129852 1.073960 2.565862 3.372897 14 H 2.680115 2.120209 1.074058 2.426322 3.262680 15 H 3.416404 3.237332 2.420363 1.073861 2.124178 16 H 4.079916 3.382420 2.534258 1.073259 2.131103 6 7 8 9 10 6 C 0.000000 7 H 2.546062 0.000000 8 H 3.316169 2.456625 0.000000 9 H 2.112547 3.775928 3.128272 0.000000 10 H 1.073908 2.922836 4.027523 3.054656 0.000000 11 H 1.073803 2.513895 3.648344 2.416803 1.811084 12 H 2.434108 1.811870 3.054232 4.028305 2.212109 13 H 4.098217 4.255971 2.441834 3.682080 4.484948 14 H 3.504136 3.735076 3.055218 4.028028 3.458972 15 H 2.706310 4.390470 4.029839 3.054942 2.578660 16 H 3.377689 4.951494 3.738841 2.434043 3.777329 11 12 13 14 15 11 H 0.000000 12 H 3.018563 0.000000 13 H 4.911870 3.721235 0.000000 14 H 4.460124 2.494979 1.812269 0.000000 15 H 3.763611 3.264154 2.989133 2.207489 0.000000 16 H 4.243498 4.362100 2.502839 2.944192 1.809135 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 1.022450 1.231171 -0.211845 2 6 0 1.368088 0.061106 0.434684 3 6 0 1.117088 -1.164598 -0.156675 4 6 0 -1.019074 -1.237005 -0.209191 5 6 0 -1.375193 -0.061062 0.415909 6 6 0 -1.117924 1.170681 -0.154846 7 1 0 1.181357 2.183521 0.257335 8 1 0 1.548944 0.094273 1.496257 9 1 0 -1.573624 -0.093386 1.475285 10 1 0 -1.174650 1.285490 -1.221092 11 1 0 -1.324988 2.060999 0.408635 12 1 0 1.036145 1.245335 -1.285906 13 1 0 1.335547 -2.067838 0.381677 14 1 0 1.184054 -1.244527 -1.225659 15 1 0 -1.022293 -1.287948 -1.281838 16 1 0 -1.163092 -2.177668 0.287093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429934 3.7836726 2.4026974 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 229.2332760364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000372 -0.000377 0.001688 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602005855 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 -0.001693313 0.000686805 0.003738087 2 6 -0.000343232 -0.001869719 -0.009600392 3 6 -0.003372349 -0.001243576 0.003450994 4 6 -0.004147074 0.001831790 -0.001906232 5 6 0.007750588 0.000088507 0.003957408 6 6 -0.002597372 0.000520182 0.001355712 7 1 -0.001235476 0.000108994 -0.000854420 8 1 0.002453275 0.000515028 0.000681599 9 1 -0.001176548 -0.000727225 -0.002887116 10 1 -0.000336198 0.000619149 -0.000416044 11 1 0.001772099 -0.000309460 0.000391141 12 1 -0.000035205 -0.000582524 0.000138210 13 1 0.000013670 0.000015658 -0.000857201 14 1 0.000340450 0.000441377 0.000446926 15 1 0.000595833 -0.000531368 0.000475247 16 1 0.002010852 0.000436385 0.001886080 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600392 RMS 0.002416474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549838 RMS 0.001046317 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 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19129 0.00194 0.00897 0.01874 0.02122 Eigenvalues --- 0.02204 0.02869 0.02985 0.03212 0.04005 Eigenvalues --- 0.04755 0.05034 0.05672 0.05764 0.05823 Eigenvalues --- 0.06107 0.06567 0.06980 0.07164 0.07715 Eigenvalues --- 0.08153 0.08706 0.09560 0.12515 0.15371 Eigenvalues --- 0.16655 0.20530 0.30828 0.34262 0.36127 Eigenvalues --- 0.37925 0.38184 0.38240 0.38546 0.38701 Eigenvalues --- 0.38808 0.38916 0.38974 0.41404 0.42484 Eigenvalues --- 0.44578 0.551741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60126 -0.53162 -0.23734 -0.22046 0.20808 R13 D42 D17 D4 D35 1 0.19327 -0.12165 0.11576 0.11390 -0.10671 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06402 0.20808 0.00027 -0.19129 2 R2 -0.57868 -0.53162 0.00096 0.00194 3 R3 0.00417 -0.00273 -0.00047 0.00897 4 R4 0.00346 -0.00320 -0.00003 0.01874 5 R5 -0.06438 -0.23734 -0.00029 0.02122 6 R6 0.00000 -0.00262 -0.00049 0.02204 7 R7 0.57817 0.60126 0.00109 0.02869 8 R8 -0.00417 0.00054 0.00041 0.02985 9 R9 -0.00347 0.00247 0.00000 0.03212 10 R10 -0.06527 -0.22046 0.00061 0.04005 11 R11 -0.00347 0.00292 0.00013 0.04755 12 R12 -0.00418 0.00132 0.00000 0.05034 13 R13 0.06540 0.19327 0.00031 0.05672 14 R14 0.00000 0.00238 0.00019 0.05764 15 R15 0.00346 -0.00214 0.00128 0.05823 16 R16 0.00416 -0.00213 0.00020 0.06107 17 A1 0.10792 0.09623 0.00004 0.06567 18 A2 -0.04227 -0.02033 -0.00010 0.06980 19 A3 -0.01899 -0.04750 0.00001 0.07164 20 A4 0.04421 -0.01328 -0.00013 0.07715 21 A5 0.01003 0.05293 0.00000 0.08153 22 A6 -0.01713 0.00275 0.00002 0.08706 23 A7 0.00327 -0.00335 0.00009 0.09560 24 A8 -0.01268 -0.00303 -0.00029 0.12515 25 A9 0.00942 -0.00302 0.00042 0.15371 26 A10 -0.10689 -0.07889 -0.00035 0.16655 27 A11 0.04339 0.03882 0.00014 0.20530 28 A12 0.02184 0.04091 -0.00013 0.30828 29 A13 -0.04512 -0.01876 0.00341 0.34262 30 A14 -0.01138 -0.03936 -0.00062 0.36127 31 A15 0.01859 -0.01077 0.00000 0.37925 32 A16 -0.10853 -0.09292 -0.00009 0.38184 33 A17 -0.00763 -0.02459 -0.00018 0.38240 34 A18 -0.04544 0.00732 -0.00031 0.38546 35 A19 0.01743 0.03156 0.00002 0.38701 36 A20 0.04214 0.03259 -0.00006 0.38808 37 A21 0.01593 -0.01317 -0.00009 0.38916 38 A22 -0.00333 -0.00011 0.00006 0.38974 39 A23 0.01216 0.00455 -0.00017 0.41404 40 A24 -0.00895 -0.01120 -0.00043 0.42484 41 A25 0.10849 0.10230 0.00534 0.44578 42 A26 0.00830 0.02130 -0.00706 0.55174 43 A27 0.04614 0.01026 0.000001000.00000 44 A28 -0.01996 -0.03241 0.000001000.00000 45 A29 -0.04347 -0.03407 0.000001000.00000 46 A30 -0.01739 0.00007 0.000001000.00000 47 D1 0.05540 0.03838 0.000001000.00000 48 D2 0.05369 0.07174 0.000001000.00000 49 D3 0.16757 0.08054 0.000001000.00000 50 D4 0.16587 0.11390 0.000001000.00000 51 D5 -0.01370 -0.06555 0.000001000.00000 52 D6 -0.01540 -0.03219 0.000001000.00000 53 D7 -0.00194 -0.00511 0.000001000.00000 54 D8 -0.00130 0.00585 0.000001000.00000 55 D9 0.00936 -0.00005 0.000001000.00000 56 D10 -0.01046 -0.01161 0.000001000.00000 57 D11 -0.00981 -0.00065 0.000001000.00000 58 D12 0.00084 -0.00655 0.000001000.00000 59 D13 -0.00044 -0.02341 0.000001000.00000 60 D14 0.00020 -0.01245 0.000001000.00000 61 D15 0.01086 -0.01835 0.000001000.00000 62 D16 0.05772 0.05570 0.000001000.00000 63 D17 0.16765 0.11576 0.000001000.00000 64 D18 -0.01210 -0.02450 0.000001000.00000 65 D19 0.05543 0.02230 0.000001000.00000 66 D20 0.16537 0.08237 0.000001000.00000 67 D21 -0.01438 -0.05790 0.000001000.00000 68 D22 0.00319 0.01160 0.000001000.00000 69 D23 0.00105 0.02204 0.000001000.00000 70 D24 0.01105 0.00488 0.000001000.00000 71 D25 -0.00839 0.01634 0.000001000.00000 72 D26 -0.01053 0.02678 0.000001000.00000 73 D27 -0.00054 0.00962 0.000001000.00000 74 D28 0.00212 -0.00621 0.000001000.00000 75 D29 -0.00002 0.00423 0.000001000.00000 76 D30 0.00997 -0.01293 0.000001000.00000 77 D31 -0.05512 -0.06587 0.000001000.00000 78 D32 -0.05315 -0.04039 0.000001000.00000 79 D33 0.01463 0.01006 0.000001000.00000 80 D34 0.01659 0.03554 0.000001000.00000 81 D35 -0.16765 -0.10671 0.000001000.00000 82 D36 -0.16569 -0.08123 0.000001000.00000 83 D37 -0.05585 -0.03248 0.000001000.00000 84 D38 0.01428 0.04538 0.000001000.00000 85 D39 -0.16644 -0.09901 0.000001000.00000 86 D40 -0.05402 -0.05512 0.000001000.00000 87 D41 0.01611 0.02274 0.000001000.00000 88 D42 -0.16461 -0.12165 0.000001000.00000 RFO step: Lambda0=3.849230154D-07 Lambda=-6.69108788D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04749537 RMS(Int)= 0.00096319 Iteration 2 RMS(Cart)= 0.00122527 RMS(Int)= 0.00031458 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00031458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60927 -0.00141 0.00000 -0.00125 -0.00118 2.60809 R2 4.04777 0.00252 0.00000 0.00347 0.00339 4.05116 R3 2.02858 0.00003 0.00000 0.00008 0.00008 2.02866 R4 2.03002 -0.00006 0.00000 -0.00020 -0.00020 2.02982 R5 2.61511 -0.00162 0.00000 -0.00838 -0.00837 2.60674 R6 2.03595 -0.00159 0.00000 -0.00071 -0.00071 2.03524 R7 4.04030 0.00255 0.00000 0.00609 0.00617 4.04647 R8 2.02949 -0.00004 0.00000 -0.00099 -0.00099 2.02850 R9 2.02967 -0.00013 0.00000 -0.00066 -0.00066 2.02901 R10 2.60509 0.00074 0.00000 0.01233 0.01235 2.61744 R11 2.02930 0.00011 0.00000 0.00100 0.00100 2.03030 R12 2.02817 0.00029 0.00000 0.00164 0.00164 2.02981 R13 2.61106 -0.00063 0.00000 -0.00341 -0.00352 2.60755 R14 2.03766 -0.00178 0.00000 -0.00340 -0.00340 2.03427 R15 2.02939 -0.00010 0.00000 -0.00008 -0.00008 2.02932 R16 2.02919 0.00015 0.00000 -0.00047 -0.00047 2.02872 A1 1.78620 0.00056 0.00000 -0.00061 -0.00162 1.78458 A2 2.10607 -0.00035 0.00000 -0.01538 -0.01542 2.09065 A3 2.06706 -0.00017 0.00000 0.00211 0.00211 2.06917 A4 1.73285 0.00139 0.00000 0.03281 0.03345 1.76630 A5 1.61052 -0.00096 0.00000 -0.00269 -0.00247 1.60806 A6 2.00800 0.00002 0.00000 -0.00037 -0.00063 2.00737 A7 2.10025 0.00254 0.00000 0.01740 0.01688 2.11713 A8 2.06838 -0.00137 0.00000 -0.00451 -0.00427 2.06411 A9 2.07005 -0.00161 0.00000 -0.01102 -0.01082 2.05923 A10 1.79437 0.00087 0.00000 -0.00841 -0.00920 1.78517 A11 2.08727 0.00005 0.00000 0.01087 0.01079 2.09806 A12 2.07135 0.00002 0.00000 0.00804 0.00788 2.07923 A13 1.75897 0.00064 0.00000 -0.01952 -0.01905 1.73992 A14 1.60613 -0.00140 0.00000 -0.00651 -0.00626 1.59987 A15 2.00826 -0.00018 0.00000 -0.00177 -0.00210 2.00616 A16 1.79064 -0.00003 0.00000 0.00137 0.00059 1.79123 A17 1.59994 -0.00027 0.00000 0.00297 0.00307 1.60300 A18 1.72379 0.00235 0.00000 0.03381 0.03442 1.75820 A19 2.08590 -0.00037 0.00000 -0.00921 -0.00923 2.07667 A20 2.09821 -0.00080 0.00000 -0.01433 -0.01457 2.08364 A21 2.00414 0.00027 0.00000 0.00668 0.00622 2.01036 A22 2.12355 0.00184 0.00000 -0.00206 -0.00255 2.12100 A23 2.05721 -0.00118 0.00000 -0.00220 -0.00198 2.05523 A24 2.05649 -0.00109 0.00000 0.00279 0.00295 2.05944 A25 1.79489 0.00041 0.00000 -0.00285 -0.00406 1.79082 A26 1.59414 -0.00090 0.00000 0.01265 0.01307 1.60721 A27 1.75507 0.00118 0.00000 -0.03860 -0.03781 1.71726 A28 2.08932 -0.00001 0.00000 -0.00829 -0.00830 2.08102 A29 2.07883 -0.00027 0.00000 0.02539 0.02533 2.10416 A30 2.00665 -0.00007 0.00000 -0.00403 -0.00416 2.00249 D1 1.20341 -0.00225 0.00000 -0.03343 -0.03374 1.16966 D2 -1.61784 -0.00041 0.00000 -0.03788 -0.03798 -1.65582 D3 3.10180 -0.00028 0.00000 0.00019 -0.00024 3.10156 D4 0.28056 0.00156 0.00000 -0.00427 -0.00448 0.27608 D5 -0.53285 -0.00139 0.00000 -0.03056 -0.03054 -0.56339 D6 2.92909 0.00045 0.00000 -0.03501 -0.03478 2.89431 D7 -0.07575 0.00054 0.00000 0.08566 0.08560 0.00985 D8 -2.18612 0.00074 0.00000 0.09119 0.09124 -2.09487 D9 2.07743 0.00087 0.00000 0.09703 0.09715 2.17458 D10 -2.24679 0.00019 0.00000 0.09013 0.09002 -2.15677 D11 1.92603 0.00039 0.00000 0.09567 0.09567 2.02169 D12 -0.09361 0.00052 0.00000 0.10150 0.10158 0.00796 D13 2.01460 0.00019 0.00000 0.08700 0.08684 2.10144 D14 -0.09577 0.00039 0.00000 0.09254 0.09248 -0.00329 D15 -2.11541 0.00052 0.00000 0.09837 0.09839 -2.01702 D16 -1.14857 0.00207 0.00000 -0.03715 -0.03688 -1.18544 D17 -3.07665 0.00066 0.00000 -0.01213 -0.01176 -3.08842 D18 0.58867 0.00094 0.00000 -0.04726 -0.04729 0.54137 D19 1.67238 0.00028 0.00000 -0.03151 -0.03149 1.64089 D20 -0.25571 -0.00114 0.00000 -0.00649 -0.00637 -0.26208 D21 -2.87357 -0.00086 0.00000 -0.04162 -0.04190 -2.91547 D22 -0.04201 -0.00021 0.00000 0.06502 0.06493 0.02292 D23 2.06572 -0.00068 0.00000 0.05651 0.05629 2.12201 D24 -2.20268 -0.00021 0.00000 0.06742 0.06731 -2.13538 D25 2.12174 0.00044 0.00000 0.06583 0.06586 2.18760 D26 -2.05371 -0.00003 0.00000 0.05732 0.05723 -1.99648 D27 -0.03893 0.00044 0.00000 0.06824 0.06824 0.02931 D28 -2.13699 0.00002 0.00000 0.05994 0.06001 -2.07698 D29 -0.02926 -0.00045 0.00000 0.05144 0.05138 0.02212 D30 1.98552 0.00002 0.00000 0.06235 0.06240 2.04792 D31 1.17456 -0.00198 0.00000 -0.02641 -0.02682 1.14773 D32 -1.63901 -0.00028 0.00000 -0.02182 -0.02196 -1.66097 D33 -0.55774 -0.00152 0.00000 -0.02785 -0.02789 -0.58563 D34 2.91188 0.00017 0.00000 -0.02326 -0.02303 2.88885 D35 3.06145 0.00055 0.00000 0.01013 0.00964 3.07109 D36 0.24788 0.00224 0.00000 0.01472 0.01450 0.26238 D37 -1.11832 0.00172 0.00000 -0.04479 -0.04459 -1.16292 D38 0.61075 0.00090 0.00000 -0.03409 -0.03416 0.57659 D39 -3.03817 0.00011 0.00000 -0.00676 -0.00624 -3.04441 D40 1.69537 0.00001 0.00000 -0.05028 -0.05036 1.64502 D41 -2.85874 -0.00082 0.00000 -0.03958 -0.03992 -2.89866 D42 -0.22447 -0.00160 0.00000 -0.01224 -0.01200 -0.23648 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.132977 0.001800 NO RMS Displacement 0.047555 0.001200 NO Predicted change in Energy=-3.939459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626181 -2.711346 -0.043467 2 6 0 -1.364891 -1.546387 -0.087913 3 6 0 -0.830606 -0.377648 -0.589314 4 6 0 0.658013 0.106330 0.871832 5 6 0 0.558380 -0.946773 1.765993 6 6 0 0.885266 -2.236657 1.400830 7 1 0 -1.053550 -3.597758 0.385569 8 1 0 -2.243536 -1.475718 0.530900 9 1 0 -0.061479 -0.809379 2.635317 10 1 0 1.672216 -2.396407 0.687821 11 1 0 0.718561 -3.054088 2.076502 12 1 0 0.104993 -2.885253 -0.810873 13 1 0 -1.403724 0.529796 -0.570777 14 1 0 -0.093458 -0.431832 -1.368110 15 1 0 1.438056 0.090118 0.133194 16 1 0 0.333023 1.085119 1.172006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380144 0.000000 3 C 2.405387 1.379426 0.000000 4 C 3.228966 2.782935 2.141300 0.000000 5 C 2.791245 2.737787 2.792966 1.385091 0.000000 6 C 2.143780 2.784965 3.218820 2.412689 1.379855 7 H 1.073519 2.128201 3.371826 4.109278 3.395822 8 H 2.114831 1.077005 2.111163 3.322363 3.107405 9 H 3.333504 3.107740 3.343082 2.113308 1.076488 10 H 2.432405 3.247817 3.459852 2.706688 2.122387 11 H 2.533785 3.361342 4.082869 3.382771 2.136083 12 H 1.074137 2.115607 2.685613 3.476622 3.256303 13 H 3.374557 2.131948 1.073435 2.551706 3.389779 14 H 2.689732 2.120774 1.073706 2.423152 3.242323 15 H 3.484319 3.253237 2.426447 1.074391 2.124854 16 H 4.100073 3.375669 2.568262 1.074128 2.128895 6 7 8 9 10 6 C 0.000000 7 H 2.577277 0.000000 8 H 3.335446 2.437261 0.000000 9 H 2.111257 3.717610 3.103861 0.000000 10 H 1.073868 2.994061 4.025593 3.052392 0.000000 11 H 1.073553 2.509025 3.695152 2.441199 1.808435 12 H 2.433338 1.811452 3.050038 4.026561 2.222891 13 H 4.096336 4.251343 2.437430 3.724789 4.428108 14 H 3.447074 3.744363 3.052666 4.021318 3.347239 15 H 2.706724 4.457827 4.020464 3.052592 2.558368 16 H 3.375134 4.946757 3.688843 2.426115 3.761502 11 12 13 14 15 11 H 0.000000 12 H 2.956671 0.000000 13 H 4.935220 3.741181 0.000000 14 H 4.404651 2.523722 1.810322 0.000000 15 H 3.765654 3.394283 2.960507 2.207234 0.000000 16 H 4.254384 4.443835 2.522295 2.989184 1.813906 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 1.106134 1.175646 -0.175190 2 6 0 1.363150 -0.038915 0.427788 3 6 0 1.038335 -1.228740 -0.189973 4 6 0 -1.102361 -1.179938 -0.175575 5 6 0 -1.373468 0.040709 0.420244 6 6 0 -1.036861 1.231821 -0.189630 7 1 0 1.335157 2.087418 0.343137 8 1 0 1.542613 -0.053316 1.489637 9 1 0 -1.559490 0.050735 1.480490 10 1 0 -1.066978 1.299351 -1.260949 11 1 0 -1.172586 2.165113 0.323267 12 1 0 1.155007 1.237596 -1.246425 13 1 0 1.201193 -2.161723 0.315281 14 1 0 1.061075 -1.284329 -1.261998 15 1 0 -1.145943 -1.257756 -1.246257 16 1 0 -1.319623 -2.086589 0.357839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316932 3.7888848 2.3996298 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 229.1809706486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 0.000015 -0.000373 0.033726 Ang= 3.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602147584 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.001734683 0.001897323 0.000487006 2 6 -0.004372401 -0.002701954 -0.009100224 3 6 0.001020217 0.002280201 0.004180700 4 6 -0.001857604 -0.003298891 0.003429099 5 6 0.008044055 0.003091489 0.001203046 6 6 -0.003380418 -0.001396966 -0.000346574 7 1 0.000282158 -0.000185040 0.000307870 8 1 0.001860908 0.000114235 0.000965816 9 1 -0.001559633 -0.000651574 -0.001590045 10 1 -0.000226508 0.000300784 -0.000645689 11 1 0.002077580 0.001529992 0.002305651 12 1 0.000608627 -0.000426032 0.000557014 13 1 -0.001075196 -0.000508453 -0.000893963 14 1 -0.000350153 -0.000341260 -0.000591229 15 1 -0.000432376 0.000176952 -0.000043124 16 1 0.001095424 0.000119196 -0.000225355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100224 RMS 0.002427206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218731 RMS 0.001050121 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 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 --- -0.19131 0.00107 0.00945 0.01882 0.02120 Eigenvalues --- 0.02206 0.02969 0.03178 0.03227 0.04064 Eigenvalues --- 0.04776 0.05030 0.05677 0.05767 0.05916 Eigenvalues --- 0.06103 0.06567 0.06984 0.07165 0.07715 Eigenvalues --- 0.08156 0.08721 0.09561 0.12520 0.15376 Eigenvalues --- 0.16675 0.20595 0.30858 0.34288 0.36130 Eigenvalues --- 0.37925 0.38184 0.38241 0.38547 0.38701 Eigenvalues --- 0.38809 0.38917 0.38974 0.41448 0.42483 Eigenvalues --- 0.44581 0.552871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60115 -0.53147 -0.23838 -0.21944 0.20780 R13 D42 D17 D4 D35 1 0.19354 -0.12322 0.11618 0.11289 -0.10586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 0.20780 0.00059 -0.19131 2 R2 -0.57906 -0.53147 0.00050 0.00107 3 R3 0.00416 -0.00273 -0.00031 0.00945 4 R4 0.00345 -0.00321 0.00036 0.01882 5 R5 -0.06482 -0.23838 -0.00024 0.02120 6 R6 0.00000 -0.00262 0.00000 0.02206 7 R7 0.57801 0.60115 -0.00043 0.02969 8 R8 -0.00418 0.00051 -0.00209 0.03178 9 R9 -0.00348 0.00246 0.00074 0.03227 10 R10 -0.06484 -0.21944 -0.00132 0.04064 11 R11 -0.00347 0.00293 -0.00108 0.04776 12 R12 -0.00418 0.00135 -0.00018 0.05030 13 R13 0.06495 0.19354 -0.00060 0.05677 14 R14 0.00000 0.00238 0.00031 0.05767 15 R15 0.00345 -0.00213 -0.00148 0.05916 16 R16 0.00416 -0.00214 0.00003 0.06103 17 A1 0.10800 0.09561 -0.00009 0.06567 18 A2 -0.04470 -0.02233 0.00057 0.06984 19 A3 -0.02037 -0.04839 0.00055 0.07165 20 A4 0.04544 -0.01169 -0.00015 0.07715 21 A5 0.00996 0.05280 -0.00024 0.08156 22 A6 -0.01865 0.00092 -0.00041 0.08721 23 A7 -0.00067 -0.00704 -0.00049 0.09561 24 A8 -0.01061 -0.00104 0.00059 0.12520 25 A9 0.01118 -0.00117 0.00039 0.15376 26 A10 -0.10761 -0.08065 0.00057 0.16675 27 A11 0.04197 0.03836 -0.00260 0.20595 28 A12 0.01881 0.03847 -0.00114 0.30858 29 A13 -0.04488 -0.01828 0.00380 0.34288 30 A14 -0.00957 -0.03781 0.00057 0.36130 31 A15 0.01667 -0.01279 -0.00014 0.37925 32 A16 -0.10752 -0.09221 -0.00007 0.38184 33 A17 -0.00981 -0.02585 0.00025 0.38241 34 A18 -0.04623 0.00713 0.00018 0.38547 35 A19 0.02005 0.03341 0.00001 0.38701 36 A20 0.04429 0.03349 0.00020 0.38809 37 A21 0.01815 -0.01138 0.00035 0.38917 38 A22 0.00054 0.00380 -0.00014 0.38974 39 A23 0.01031 0.00257 0.00200 0.41448 40 A24 -0.01095 -0.01312 0.00130 0.42483 41 A25 0.10895 0.10345 0.00164 0.44581 42 A26 0.00789 0.02143 -0.00721 0.55287 43 A27 0.04443 0.00761 0.000001000.00000 44 A28 -0.01894 -0.03198 0.000001000.00000 45 A29 -0.04069 -0.03143 0.000001000.00000 46 A30 -0.01608 0.00140 0.000001000.00000 47 D1 0.05513 0.03759 0.000001000.00000 48 D2 0.05350 0.07101 0.000001000.00000 49 D3 0.16620 0.07946 0.000001000.00000 50 D4 0.16457 0.11289 0.000001000.00000 51 D5 -0.01371 -0.06586 0.000001000.00000 52 D6 -0.01534 -0.03244 0.000001000.00000 53 D7 0.00160 -0.00061 0.000001000.00000 54 D8 0.00005 0.00855 0.000001000.00000 55 D9 0.01008 0.00242 0.000001000.00000 56 D10 -0.00925 -0.00849 0.000001000.00000 57 D11 -0.01080 0.00066 0.000001000.00000 58 D12 -0.00078 -0.00546 0.000001000.00000 59 D13 0.00128 -0.02042 0.000001000.00000 60 D14 -0.00027 -0.01127 0.000001000.00000 61 D15 0.00975 -0.01739 0.000001000.00000 62 D16 0.05665 0.05441 0.000001000.00000 63 D17 0.16835 0.11618 0.000001000.00000 64 D18 -0.01330 -0.02683 0.000001000.00000 65 D19 0.05448 0.02110 0.000001000.00000 66 D20 0.16618 0.08287 0.000001000.00000 67 D21 -0.01547 -0.06014 0.000001000.00000 68 D22 -0.00044 0.01021 0.000001000.00000 69 D23 -0.00041 0.02222 0.000001000.00000 70 D24 0.01003 0.00559 0.000001000.00000 71 D25 -0.00996 0.01636 0.000001000.00000 72 D26 -0.00994 0.02836 0.000001000.00000 73 D27 0.00050 0.01174 0.000001000.00000 74 D28 -0.00002 -0.00648 0.000001000.00000 75 D29 0.00000 0.00553 0.000001000.00000 76 D30 0.01044 -0.01110 0.000001000.00000 77 D31 -0.05658 -0.06665 0.000001000.00000 78 D32 -0.05422 -0.04125 0.000001000.00000 79 D33 0.01300 0.00856 0.000001000.00000 80 D34 0.01536 0.03396 0.000001000.00000 81 D35 -0.16713 -0.10586 0.000001000.00000 82 D36 -0.16477 -0.08047 0.000001000.00000 83 D37 -0.05449 -0.03299 0.000001000.00000 84 D38 0.01480 0.04488 0.000001000.00000 85 D39 -0.16754 -0.10064 0.000001000.00000 86 D40 -0.05295 -0.05556 0.000001000.00000 87 D41 0.01634 0.02231 0.000001000.00000 88 D42 -0.16601 -0.12322 0.000001000.00000 RFO step: Lambda0=1.819609219D-06 Lambda=-6.48658435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03579208 RMS(Int)= 0.00068805 Iteration 2 RMS(Cart)= 0.00082754 RMS(Int)= 0.00020072 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00020072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60809 -0.00035 0.00000 0.00035 0.00035 2.60844 R2 4.05116 0.00292 0.00000 -0.00195 -0.00195 4.04921 R3 2.02866 0.00016 0.00000 0.00106 0.00106 2.02972 R4 2.02982 0.00009 0.00000 -0.00072 -0.00072 2.02910 R5 2.60674 -0.00005 0.00000 0.00947 0.00953 2.61627 R6 2.03524 -0.00096 0.00000 -0.00179 -0.00179 2.03345 R7 4.04647 0.00245 0.00000 -0.01250 -0.01251 4.03396 R8 2.02850 0.00013 0.00000 0.00091 0.00091 2.02941 R9 2.02901 0.00021 0.00000 0.00179 0.00179 2.03080 R10 2.61744 -0.00322 0.00000 -0.01011 -0.01018 2.60727 R11 2.03030 -0.00029 0.00000 -0.00164 -0.00164 2.02866 R12 2.02981 -0.00029 0.00000 -0.00104 -0.00104 2.02877 R13 2.60755 -0.00100 0.00000 0.00251 0.00252 2.61007 R14 2.03427 -0.00047 0.00000 0.00247 0.00247 2.03674 R15 2.02932 0.00022 0.00000 0.00136 0.00136 2.03068 R16 2.02872 -0.00004 0.00000 0.00006 0.00006 2.02878 A1 1.78458 0.00103 0.00000 0.01065 0.01032 1.79490 A2 2.09065 -0.00026 0.00000 0.00619 0.00617 2.09682 A3 2.06917 0.00053 0.00000 0.01904 0.01893 2.08810 A4 1.76630 0.00014 0.00000 -0.02706 -0.02686 1.73943 A5 1.60806 -0.00162 0.00000 -0.02472 -0.02468 1.58338 A6 2.00737 -0.00008 0.00000 -0.00518 -0.00596 2.00140 A7 2.11713 0.00030 0.00000 -0.01215 -0.01243 2.10470 A8 2.06411 -0.00069 0.00000 -0.00106 -0.00103 2.06308 A9 2.05923 -0.00022 0.00000 0.00756 0.00757 2.06679 A10 1.78517 0.00041 0.00000 0.00499 0.00466 1.78983 A11 2.09806 -0.00046 0.00000 -0.00095 -0.00116 2.09690 A12 2.07923 -0.00035 0.00000 -0.02198 -0.02225 2.05698 A13 1.73992 0.00152 0.00000 0.01170 0.01192 1.75184 A14 1.59987 -0.00053 0.00000 0.02735 0.02757 1.62744 A15 2.00616 0.00015 0.00000 0.00251 0.00194 2.00810 A16 1.79123 0.00166 0.00000 0.00994 0.00930 1.80053 A17 1.60300 -0.00135 0.00000 -0.01292 -0.01275 1.59026 A18 1.75820 0.00030 0.00000 -0.01165 -0.01144 1.74677 A19 2.07667 0.00001 0.00000 0.01366 0.01369 2.09036 A20 2.08364 -0.00019 0.00000 0.00424 0.00438 2.08801 A21 2.01036 -0.00018 0.00000 -0.01131 -0.01152 1.99884 A22 2.12100 0.00055 0.00000 0.00192 0.00167 2.12266 A23 2.05523 -0.00024 0.00000 0.00072 0.00079 2.05602 A24 2.05944 -0.00072 0.00000 -0.00440 -0.00426 2.05518 A25 1.79082 0.00069 0.00000 0.00026 -0.00005 1.79077 A26 1.60721 -0.00131 0.00000 -0.00186 -0.00187 1.60534 A27 1.71726 0.00256 0.00000 0.03956 0.03993 1.75719 A28 2.08102 -0.00001 0.00000 -0.00789 -0.00798 2.07305 A29 2.10416 -0.00134 0.00000 -0.01430 -0.01464 2.08953 A30 2.00249 0.00047 0.00000 0.00525 0.00489 2.00737 D1 1.16966 -0.00238 0.00000 -0.03451 -0.03462 1.13505 D2 -1.65582 -0.00016 0.00000 -0.01565 -0.01572 -1.67154 D3 3.10156 -0.00161 0.00000 -0.05779 -0.05794 3.04362 D4 0.27608 0.00061 0.00000 -0.03893 -0.03904 0.23703 D5 -0.56339 -0.00124 0.00000 -0.01749 -0.01741 -0.58080 D6 2.89431 0.00098 0.00000 0.00137 0.00149 2.89580 D7 0.00985 -0.00011 0.00000 0.04177 0.04175 0.05160 D8 -2.09487 0.00015 0.00000 0.05045 0.05057 -2.04430 D9 2.17458 -0.00038 0.00000 0.04108 0.04117 2.21575 D10 -2.15677 -0.00027 0.00000 0.04161 0.04175 -2.11502 D11 2.02169 -0.00002 0.00000 0.05029 0.05057 2.07226 D12 0.00796 -0.00054 0.00000 0.04092 0.04116 0.04913 D13 2.10144 0.00018 0.00000 0.05658 0.05630 2.15774 D14 -0.00329 0.00043 0.00000 0.06526 0.06512 0.06183 D15 -2.01702 -0.00009 0.00000 0.05589 0.05571 -1.96130 D16 -1.18544 0.00250 0.00000 -0.01501 -0.01476 -1.20020 D17 -3.08842 0.00054 0.00000 -0.03249 -0.03224 -3.12065 D18 0.54137 0.00202 0.00000 0.01363 0.01351 0.55489 D19 1.64089 0.00021 0.00000 -0.03531 -0.03520 1.60569 D20 -0.26208 -0.00175 0.00000 -0.05279 -0.05269 -0.31476 D21 -2.91547 -0.00028 0.00000 -0.00667 -0.00694 -2.92241 D22 0.02292 -0.00010 0.00000 0.05614 0.05618 0.07910 D23 2.12201 -0.00019 0.00000 0.06839 0.06837 2.19038 D24 -2.13538 -0.00064 0.00000 0.05236 0.05248 -2.08289 D25 2.18760 0.00012 0.00000 0.06129 0.06122 2.24882 D26 -1.99648 0.00003 0.00000 0.07354 0.07340 -1.92308 D27 0.02931 -0.00042 0.00000 0.05751 0.05752 0.08683 D28 -2.07698 0.00034 0.00000 0.07074 0.07080 -2.00618 D29 0.02212 0.00025 0.00000 0.08300 0.08298 0.10510 D30 2.04792 -0.00020 0.00000 0.06697 0.06710 2.11502 D31 1.14773 -0.00170 0.00000 -0.03660 -0.03666 1.11108 D32 -1.66097 -0.00019 0.00000 -0.02982 -0.02975 -1.69072 D33 -0.58563 -0.00110 0.00000 -0.03156 -0.03153 -0.61716 D34 2.88885 0.00042 0.00000 -0.02478 -0.02462 2.86423 D35 3.07109 -0.00028 0.00000 -0.04227 -0.04242 3.02866 D36 0.26238 0.00124 0.00000 -0.03549 -0.03551 0.22687 D37 -1.16292 0.00199 0.00000 -0.01057 -0.01036 -1.17327 D38 0.57659 0.00085 0.00000 -0.01517 -0.01516 0.56144 D39 -3.04441 -0.00108 0.00000 -0.05360 -0.05329 -3.09770 D40 1.64502 0.00056 0.00000 -0.01643 -0.01634 1.62868 D41 -2.89866 -0.00058 0.00000 -0.02103 -0.02114 -2.91980 D42 -0.23648 -0.00251 0.00000 -0.05946 -0.05927 -0.29575 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.114836 0.001800 NO RMS Displacement 0.035713 0.001200 NO Predicted change in Energy=-3.548710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650934 -2.707259 -0.037095 2 6 0 -1.376067 -1.534300 -0.097513 3 6 0 -0.803649 -0.377061 -0.597407 4 6 0 0.642850 0.107406 0.895840 5 6 0 0.562992 -0.958539 1.768178 6 6 0 0.891195 -2.241508 1.375807 7 1 0 -1.070193 -3.576835 0.433767 8 1 0 -2.253642 -1.446569 0.518979 9 1 0 -0.050025 -0.843885 2.647218 10 1 0 1.660053 -2.375842 0.637190 11 1 0 0.779329 -3.054737 2.067709 12 1 0 0.084327 -2.916445 -0.791139 13 1 0 -1.368145 0.536159 -0.623293 14 1 0 -0.062959 -0.476306 -1.369685 15 1 0 1.423780 0.136447 0.159801 16 1 0 0.282169 1.071390 1.201155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380327 0.000000 3 C 2.401478 1.384471 0.000000 4 C 3.235210 2.785314 2.134680 0.000000 5 C 2.791174 2.751773 2.793174 1.379706 0.000000 6 C 2.142750 2.794869 3.200349 2.410278 1.381189 7 H 1.074082 2.132549 3.372376 4.089212 3.362056 8 H 2.113583 1.076056 2.119586 3.308554 3.119632 9 H 3.322468 3.125478 3.363550 2.110060 1.077797 10 H 2.430053 3.235121 3.404289 2.695946 2.119299 11 H 2.568383 3.412572 4.096170 3.375063 2.128513 12 H 1.073755 2.127016 2.697129 3.507353 3.257702 13 H 3.373097 2.136190 1.073916 2.556501 3.417974 14 H 2.664331 2.112351 1.074655 2.443664 3.235823 15 H 3.525602 3.270589 2.408007 1.073522 2.127634 16 H 4.084376 3.350508 2.551830 1.073579 2.126261 6 7 8 9 10 6 C 0.000000 7 H 2.552956 0.000000 8 H 3.355009 2.438410 0.000000 9 H 2.110861 3.661847 3.122268 0.000000 10 H 1.074590 2.989650 4.024243 3.051471 0.000000 11 H 1.073584 2.522516 3.766123 2.431363 1.811893 12 H 2.408782 1.808156 3.056640 4.016947 2.194376 13 H 4.100787 4.257096 2.453589 3.786583 4.386178 14 H 3.400599 3.725619 3.050828 4.033707 3.256464 15 H 2.723415 4.481453 4.019749 3.052933 2.568136 16 H 3.372937 4.901403 3.638106 2.422752 3.755000 11 12 13 14 15 11 H 0.000000 12 H 2.945363 0.000000 13 H 4.974703 3.749443 0.000000 14 H 4.378747 2.512108 1.812649 0.000000 15 H 3.773471 3.466781 2.927090 2.219277 0.000000 16 H 4.245351 4.462197 2.517661 3.020545 1.806049 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 1.108768 1.178524 -0.151366 2 6 0 1.372581 -0.044745 0.431144 3 6 0 1.031365 -1.220871 -0.214657 4 6 0 -1.102006 -1.183479 -0.149958 5 6 0 -1.377708 0.044322 0.415800 6 6 0 -1.032609 1.224991 -0.212382 7 1 0 1.293341 2.085986 0.392783 8 1 0 1.547818 -0.075484 1.492389 9 1 0 -1.570655 0.077501 1.475666 10 1 0 -1.038372 1.260419 -1.286372 11 1 0 -1.225201 2.162610 0.273790 12 1 0 1.154903 1.279073 -1.219407 13 1 0 1.222445 -2.168244 0.253606 14 1 0 1.059500 -1.230260 -1.288903 15 1 0 -1.157330 -1.303975 -1.215261 16 1 0 -1.288793 -2.080072 0.410225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413560 3.7817701 2.3999885 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 229.1891007930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000196 0.000351 -0.001309 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602161230 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.000647572 -0.000741769 0.004218674 2 6 0.000638713 -0.001597626 -0.008256354 3 6 -0.002913000 -0.001871301 0.002883047 4 6 -0.004033189 0.002529304 -0.004030676 5 6 0.006024408 -0.002573597 0.003699459 6 6 0.000136616 0.003256550 0.003081057 7 1 -0.001508367 0.000082895 -0.001628305 8 1 0.001220001 0.000603077 0.000826588 9 1 -0.000747028 -0.000619550 -0.002051313 10 1 -0.000380960 -0.000310634 0.000077288 11 1 0.000074484 -0.000310001 -0.000122261 12 1 -0.000673839 0.000859323 -0.000719709 13 1 -0.000007186 -0.000189463 0.000075003 14 1 0.000494923 0.001421535 0.000422521 15 1 0.000606148 -0.001084396 0.000059295 16 1 0.001715848 0.000545654 0.001465686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256354 RMS 0.002281902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003277197 RMS 0.000985303 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 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 --- -0.19128 0.00088 0.00956 0.01877 0.02117 Eigenvalues --- 0.02208 0.02963 0.03223 0.03706 0.04109 Eigenvalues --- 0.04876 0.05060 0.05700 0.05766 0.06034 Eigenvalues --- 0.06099 0.06568 0.06996 0.07174 0.07724 Eigenvalues --- 0.08170 0.08719 0.09555 0.12475 0.15355 Eigenvalues --- 0.16642 0.20550 0.30834 0.34281 0.36141 Eigenvalues --- 0.37925 0.38184 0.38241 0.38549 0.38701 Eigenvalues --- 0.38809 0.38919 0.38975 0.41442 0.42554 Eigenvalues --- 0.44704 0.554241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60253 -0.53069 -0.23824 -0.21933 0.20739 R13 D17 D4 D42 A25 1 0.19320 0.11830 0.11755 -0.11664 0.10434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.20739 -0.00173 -0.19128 2 R2 -0.57957 -0.53069 -0.00015 0.00088 3 R3 0.00415 -0.00280 0.00014 0.00956 4 R4 0.00344 -0.00312 0.00022 0.01877 5 R5 -0.06392 -0.23824 0.00015 0.02117 6 R6 0.00000 -0.00251 -0.00015 0.02208 7 R7 0.57760 0.60253 -0.00006 0.02963 8 R8 -0.00419 0.00044 0.00005 0.03223 9 R9 -0.00348 0.00232 0.00225 0.03706 10 R10 -0.06573 -0.21933 0.00099 0.04109 11 R11 -0.00349 0.00306 0.00124 0.04876 12 R12 -0.00420 0.00141 0.00110 0.05060 13 R13 0.06480 0.19320 0.00065 0.05700 14 R14 0.00000 0.00214 -0.00016 0.05766 15 R15 0.00344 -0.00224 0.00156 0.06034 16 R16 0.00415 -0.00215 0.00041 0.06099 17 A1 0.10788 0.09308 0.00023 0.06568 18 A2 -0.04057 -0.01934 -0.00068 0.06996 19 A3 -0.01941 -0.04926 0.00001 0.07174 20 A4 0.04406 -0.00954 -0.00077 0.07724 21 A5 0.00885 0.05454 0.00092 0.08170 22 A6 -0.01600 0.00372 0.00029 0.08719 23 A7 -0.00422 -0.00922 0.00039 0.09555 24 A8 -0.00880 0.00027 -0.00049 0.12475 25 A9 0.01286 -0.00057 0.00052 0.15355 26 A10 -0.10703 -0.08032 -0.00018 0.16642 27 A11 0.04531 0.04063 0.00012 0.20550 28 A12 0.02108 0.04260 0.00041 0.30834 29 A13 -0.04551 -0.01961 0.00294 0.34281 30 A14 -0.01148 -0.04230 -0.00095 0.36141 31 A15 0.01939 -0.01034 0.00016 0.37925 32 A16 -0.10770 -0.09273 0.00010 0.38184 33 A17 -0.00875 -0.02356 -0.00026 0.38241 34 A18 -0.04555 0.00810 -0.00042 0.38549 35 A19 0.02015 0.03214 -0.00020 0.38701 36 A20 0.04284 0.03199 -0.00007 0.38809 37 A21 0.01678 -0.01113 -0.00031 0.38919 38 A22 0.00397 0.00669 0.00025 0.38975 39 A23 0.00828 0.00065 -0.00070 0.41442 40 A24 -0.01246 -0.01408 -0.00234 0.42554 41 A25 0.10926 0.10434 0.00428 0.44704 42 A26 0.00810 0.02098 -0.00577 0.55424 43 A27 0.04611 0.00576 0.000001000.00000 44 A28 -0.01857 -0.03077 0.000001000.00000 45 A29 -0.04610 -0.03484 0.000001000.00000 46 A30 -0.01812 -0.00075 0.000001000.00000 47 D1 0.05569 0.04144 0.000001000.00000 48 D2 0.05377 0.07326 0.000001000.00000 49 D3 0.16724 0.08573 0.000001000.00000 50 D4 0.16531 0.11755 0.000001000.00000 51 D5 -0.01440 -0.06478 0.000001000.00000 52 D6 -0.01633 -0.03296 0.000001000.00000 53 D7 0.00317 -0.00335 0.000001000.00000 54 D8 0.00169 0.00508 0.000001000.00000 55 D9 0.01244 0.00035 0.000001000.00000 56 D10 -0.00881 -0.01212 0.000001000.00000 57 D11 -0.01029 -0.00369 0.000001000.00000 58 D12 0.00046 -0.00842 0.000001000.00000 59 D13 0.00163 -0.02560 0.000001000.00000 60 D14 0.00014 -0.01717 0.000001000.00000 61 D15 0.01090 -0.02190 0.000001000.00000 62 D16 0.05672 0.05605 0.000001000.00000 63 D17 0.16768 0.11830 0.000001000.00000 64 D18 -0.01192 -0.02640 0.000001000.00000 65 D19 0.05457 0.02431 0.000001000.00000 66 D20 0.16553 0.08657 0.000001000.00000 67 D21 -0.01407 -0.05814 0.000001000.00000 68 D22 -0.00223 0.00347 0.000001000.00000 69 D23 -0.00133 0.01507 0.000001000.00000 70 D24 0.00922 -0.00029 0.000001000.00000 71 D25 -0.01076 0.01004 0.000001000.00000 72 D26 -0.00985 0.02164 0.000001000.00000 73 D27 0.00070 0.00627 0.000001000.00000 74 D28 -0.00046 -0.01341 0.000001000.00000 75 D29 0.00045 -0.00181 0.000001000.00000 76 D30 0.01100 -0.01717 0.000001000.00000 77 D31 -0.05733 -0.06285 0.000001000.00000 78 D32 -0.05426 -0.03762 0.000001000.00000 79 D33 0.01292 0.01199 0.000001000.00000 80 D34 0.01599 0.03722 0.000001000.00000 81 D35 -0.16846 -0.10222 0.000001000.00000 82 D36 -0.16539 -0.07699 0.000001000.00000 83 D37 -0.05328 -0.03057 0.000001000.00000 84 D38 0.01529 0.04645 0.000001000.00000 85 D39 -0.16507 -0.09416 0.000001000.00000 86 D40 -0.05249 -0.05305 0.000001000.00000 87 D41 0.01608 0.02397 0.000001000.00000 88 D42 -0.16428 -0.11664 0.000001000.00000 RFO step: Lambda0=1.561911618D-05 Lambda=-4.62775924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01555198 RMS(Int)= 0.00015021 Iteration 2 RMS(Cart)= 0.00017382 RMS(Int)= 0.00006431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60844 -0.00113 0.00000 0.00256 0.00256 2.61100 R2 4.04921 0.00328 0.00000 0.00061 0.00061 4.04982 R3 2.02972 -0.00019 0.00000 -0.00058 -0.00058 2.02914 R4 2.02910 -0.00012 0.00000 0.00047 0.00047 2.02957 R5 2.61627 -0.00195 0.00000 -0.00645 -0.00646 2.60981 R6 2.03345 -0.00047 0.00000 0.00147 0.00147 2.03492 R7 4.03396 0.00087 0.00000 0.00319 0.00319 4.03715 R8 2.02941 -0.00016 0.00000 -0.00036 -0.00036 2.02905 R9 2.03080 -0.00009 0.00000 -0.00060 -0.00060 2.03020 R10 2.60727 0.00264 0.00000 0.00550 0.00551 2.61278 R11 2.02866 0.00037 0.00000 0.00088 0.00088 2.02955 R12 2.02877 0.00033 0.00000 0.00057 0.00057 2.02934 R13 2.61007 -0.00235 0.00000 -0.00279 -0.00279 2.60728 R14 2.03674 -0.00131 0.00000 -0.00141 -0.00141 2.03533 R15 2.03068 -0.00029 0.00000 -0.00075 -0.00075 2.02993 R16 2.02878 0.00015 0.00000 0.00012 0.00012 2.02890 A1 1.79490 0.00023 0.00000 0.00082 0.00079 1.79569 A2 2.09682 -0.00047 0.00000 -0.00674 -0.00692 2.08990 A3 2.08810 -0.00084 0.00000 -0.01362 -0.01374 2.07436 A4 1.73943 0.00176 0.00000 0.02030 0.02038 1.75981 A5 1.58338 -0.00010 0.00000 0.01404 0.01407 1.59745 A6 2.00140 0.00044 0.00000 0.00455 0.00416 2.00556 A7 2.10470 0.00203 0.00000 0.00580 0.00575 2.11045 A8 2.06308 -0.00096 0.00000 -0.00052 -0.00049 2.06259 A9 2.06679 -0.00141 0.00000 -0.00513 -0.00511 2.06168 A10 1.78983 0.00111 0.00000 0.00112 0.00101 1.79085 A11 2.09690 -0.00014 0.00000 0.00044 0.00043 2.09733 A12 2.05698 0.00046 0.00000 0.01135 0.01131 2.06829 A13 1.75184 0.00029 0.00000 -0.00468 -0.00463 1.74721 A14 1.62744 -0.00175 0.00000 -0.01504 -0.01499 1.61245 A15 2.00810 -0.00020 0.00000 -0.00249 -0.00262 2.00549 A16 1.80053 -0.00003 0.00000 0.00041 0.00032 1.80085 A17 1.59026 -0.00013 0.00000 0.00444 0.00446 1.59472 A18 1.74677 0.00172 0.00000 0.00438 0.00443 1.75120 A19 2.09036 -0.00025 0.00000 -0.00537 -0.00537 2.08499 A20 2.08801 -0.00081 0.00000 -0.00327 -0.00327 2.08474 A21 1.99884 0.00034 0.00000 0.00445 0.00442 2.00326 A22 2.12266 0.00130 0.00000 -0.00091 -0.00096 2.12171 A23 2.05602 -0.00090 0.00000 -0.00073 -0.00071 2.05530 A24 2.05518 -0.00076 0.00000 0.00085 0.00087 2.05605 A25 1.79077 0.00025 0.00000 0.00112 0.00105 1.79182 A26 1.60534 -0.00093 0.00000 -0.00237 -0.00236 1.60298 A27 1.75719 0.00045 0.00000 -0.01513 -0.01508 1.74212 A28 2.07305 0.00023 0.00000 0.00464 0.00461 2.07766 A29 2.08953 0.00000 0.00000 0.00581 0.00578 2.09530 A30 2.00737 -0.00013 0.00000 -0.00253 -0.00262 2.00475 D1 1.13505 -0.00164 0.00000 0.00683 0.00677 1.14182 D2 -1.67154 -0.00023 0.00000 0.00732 0.00729 -1.66425 D3 3.04362 0.00049 0.00000 0.02954 0.02944 3.07306 D4 0.23703 0.00191 0.00000 0.03004 0.02996 0.26699 D5 -0.58080 -0.00140 0.00000 -0.00614 -0.00609 -0.58688 D6 2.89580 0.00001 0.00000 -0.00565 -0.00557 2.89024 D7 0.05160 0.00035 0.00000 -0.01636 -0.01636 0.03524 D8 -2.04430 0.00033 0.00000 -0.02070 -0.02067 -2.06497 D9 2.21575 0.00061 0.00000 -0.01560 -0.01560 2.20015 D10 -2.11502 0.00008 0.00000 -0.01726 -0.01722 -2.13224 D11 2.07226 0.00006 0.00000 -0.02160 -0.02153 2.05073 D12 0.04913 0.00035 0.00000 -0.01650 -0.01646 0.03267 D13 2.15774 -0.00052 0.00000 -0.02653 -0.02661 2.13112 D14 0.06183 -0.00053 0.00000 -0.03087 -0.03092 0.03091 D15 -1.96130 -0.00025 0.00000 -0.02577 -0.02585 -1.98715 D16 -1.20020 0.00189 0.00000 0.01567 0.01571 -1.18449 D17 -3.12065 0.00081 0.00000 0.02050 0.02054 -3.10011 D18 0.55489 0.00062 0.00000 0.00230 0.00228 0.55716 D19 1.60569 0.00056 0.00000 0.01605 0.01605 1.62175 D20 -0.31476 -0.00051 0.00000 0.02087 0.02089 -0.29387 D21 -2.92241 -0.00071 0.00000 0.00268 0.00262 -2.91979 D22 0.07910 -0.00041 0.00000 -0.02485 -0.02485 0.05425 D23 2.19038 -0.00071 0.00000 -0.02911 -0.02911 2.16127 D24 -2.08289 -0.00021 0.00000 -0.02319 -0.02318 -2.10607 D25 2.24882 -0.00003 0.00000 -0.02580 -0.02583 2.22299 D26 -1.92308 -0.00033 0.00000 -0.03006 -0.03009 -1.95317 D27 0.08683 0.00017 0.00000 -0.02413 -0.02415 0.06268 D28 -2.00618 -0.00060 0.00000 -0.03257 -0.03255 -2.03872 D29 0.10510 -0.00090 0.00000 -0.03682 -0.03681 0.06830 D30 2.11502 -0.00040 0.00000 -0.03090 -0.03087 2.08414 D31 1.11108 -0.00119 0.00000 0.01201 0.01198 1.12305 D32 -1.69072 0.00020 0.00000 0.01446 0.01445 -1.67627 D33 -0.61716 -0.00093 0.00000 0.00820 0.00821 -0.60896 D34 2.86423 0.00045 0.00000 0.01065 0.01067 2.87490 D35 3.02866 0.00055 0.00000 0.01623 0.01619 3.04486 D36 0.22687 0.00194 0.00000 0.01867 0.01866 0.24553 D37 -1.17327 0.00177 0.00000 0.00991 0.00994 -1.16333 D38 0.56144 0.00088 0.00000 0.00924 0.00924 0.57067 D39 -3.09770 0.00104 0.00000 0.02523 0.02528 -3.07242 D40 1.62868 0.00036 0.00000 0.00717 0.00718 1.63585 D41 -2.91980 -0.00053 0.00000 0.00650 0.00647 -2.91333 D42 -0.29575 -0.00037 0.00000 0.02249 0.02252 -0.27323 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.044906 0.001800 NO RMS Displacement 0.015545 0.001200 NO Predicted change in Energy=-2.285118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638537 -2.709068 -0.036905 2 6 0 -1.372630 -1.540122 -0.097849 3 6 0 -0.815943 -0.377595 -0.593762 4 6 0 0.648458 0.105836 0.884712 5 6 0 0.565091 -0.953539 1.769259 6 6 0 0.890732 -2.239233 1.389051 7 1 0 -1.068697 -3.585556 0.410004 8 1 0 -2.251997 -1.459206 0.518379 9 1 0 -0.050191 -0.829086 2.644458 10 1 0 1.665011 -2.386898 0.659272 11 1 0 0.756734 -3.053331 2.076084 12 1 0 0.092191 -2.902524 -0.799856 13 1 0 -1.384819 0.533023 -0.600350 14 1 0 -0.074721 -0.453617 -1.367720 15 1 0 1.427996 0.117117 0.146033 16 1 0 0.302403 1.075916 1.188700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381681 0.000000 3 C 2.403608 1.381050 0.000000 4 C 3.229461 2.785569 2.136366 0.000000 5 C 2.791564 2.754076 2.796933 1.382623 0.000000 6 C 2.143072 2.796862 3.210916 2.410893 1.379713 7 H 1.073777 2.129341 3.370823 4.098822 3.382950 8 H 2.115125 1.076834 2.113999 3.316051 3.123522 9 H 3.327190 3.126446 3.358018 2.111608 1.077049 10 H 2.427919 3.243073 3.429653 2.701467 2.120475 11 H 2.555390 3.398526 4.094014 3.378080 2.130727 12 H 1.074003 2.120060 2.691180 3.492482 3.259222 13 H 3.374250 2.133210 1.073726 2.553843 3.409848 14 H 2.678809 2.116042 1.074337 2.430931 3.240358 15 H 3.505901 3.263345 2.413979 1.073990 2.127385 16 H 4.088225 3.362231 2.557452 1.073880 2.127144 6 7 8 9 10 6 C 0.000000 7 H 2.571086 0.000000 8 H 3.353097 2.435839 0.000000 9 H 2.109478 3.691649 3.124935 0.000000 10 H 1.074194 2.995343 4.027831 3.051174 0.000000 11 H 1.073650 2.528099 3.744349 2.433402 1.810099 12 H 2.422589 1.810512 3.052234 4.022775 2.206510 13 H 4.101372 4.252463 2.443875 3.763688 4.406137 14 H 3.423494 3.735952 3.051083 4.029783 3.297414 15 H 2.717744 4.473583 4.020669 3.053270 2.567037 16 H 3.372905 4.920936 3.660756 2.423341 3.758733 11 12 13 14 15 11 H 0.000000 12 H 2.955569 0.000000 13 H 4.960996 3.744909 0.000000 14 H 4.394271 2.519420 1.810710 0.000000 15 H 3.771926 3.434721 2.939727 2.208018 0.000000 16 H 4.247888 4.452699 2.518363 3.002828 1.809256 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 1.089308 1.192324 -0.160964 2 6 0 1.373644 -0.025026 0.427470 3 6 0 1.051306 -1.210612 -0.203231 4 6 0 -1.084579 -1.195904 -0.160393 5 6 0 -1.379951 0.025317 0.416690 6 6 0 -1.053255 1.214425 -0.202100 7 1 0 1.290237 2.101983 0.373024 8 1 0 1.552822 -0.047161 1.489062 9 1 0 -1.570689 0.046332 1.476506 10 1 0 -1.066706 1.264828 -1.275026 11 1 0 -1.236274 2.147765 0.296001 12 1 0 1.139332 1.275192 -1.230596 13 1 0 1.243053 -2.149236 0.281647 14 1 0 1.074302 -1.242964 -1.276835 15 1 0 -1.132418 -1.300940 -1.228163 16 1 0 -1.272495 -2.098938 0.389547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393321 3.7783638 2.3963451 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 229.1248945622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000131 -0.000260 -0.006180 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602437357 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.002259484 0.001133138 0.001363129 2 6 -0.000993237 -0.002929490 -0.006300642 3 6 -0.000595720 0.000887737 0.002551580 4 6 -0.002779613 0.000086514 -0.000207472 5 6 0.005685235 0.001040876 0.001744244 6 6 -0.001513824 -0.000133734 0.000866411 7 1 -0.000150892 -0.000211375 -0.000417274 8 1 0.001520712 0.000235628 0.000631043 9 1 -0.001034589 -0.000494083 -0.001639481 10 1 -0.000168189 0.000045624 -0.000154189 11 1 0.000916914 0.000466884 0.000795502 12 1 0.000266087 -0.000012218 0.000257291 13 1 -0.000523046 -0.000328588 -0.000326380 14 1 0.000037406 0.000469303 0.000026960 15 1 0.000108065 -0.000635950 0.000137274 16 1 0.001484174 0.000379733 0.000672003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300642 RMS 0.001615609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211501 RMS 0.000696291 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 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19058 0.00013 0.00932 0.01852 0.02081 Eigenvalues --- 0.02187 0.02966 0.03220 0.03886 0.04120 Eigenvalues --- 0.04945 0.05283 0.05760 0.05781 0.06055 Eigenvalues --- 0.06096 0.06563 0.07034 0.07164 0.07694 Eigenvalues --- 0.08166 0.08736 0.09553 0.12471 0.15345 Eigenvalues --- 0.16640 0.20534 0.30836 0.33405 0.36146 Eigenvalues --- 0.37926 0.38184 0.38242 0.38547 0.38703 Eigenvalues --- 0.38809 0.38920 0.38975 0.41459 0.42702 Eigenvalues --- 0.43957 0.536951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60589 -0.52931 -0.23861 -0.21936 0.20653 R13 D42 D17 D4 A25 1 0.19304 -0.12031 0.11549 0.11188 0.10380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.20653 -0.00058 -0.19058 2 R2 -0.57930 -0.52931 -0.00079 0.00013 3 R3 0.00416 -0.00281 0.00006 0.00932 4 R4 0.00345 -0.00326 0.00026 0.01852 5 R5 -0.06424 -0.23861 -0.00030 0.02081 6 R6 0.00000 -0.00299 -0.00022 0.02187 7 R7 0.57815 0.60589 0.00001 0.02966 8 R8 -0.00418 0.00038 -0.00003 0.03220 9 R9 -0.00348 0.00233 0.00021 0.03886 10 R10 -0.06529 -0.21936 0.00017 0.04120 11 R11 -0.00348 0.00307 -0.00004 0.04945 12 R12 -0.00419 0.00147 -0.00019 0.05283 13 R13 0.06473 0.19304 -0.00014 0.05760 14 R14 0.00000 0.00173 0.00023 0.05781 15 R15 0.00345 -0.00223 0.00026 0.06055 16 R16 0.00416 -0.00215 0.00010 0.06096 17 A1 0.10806 0.09318 0.00014 0.06563 18 A2 -0.04392 -0.02068 0.00009 0.07034 19 A3 -0.02075 -0.04820 0.00013 0.07164 20 A4 0.04506 -0.01173 -0.00025 0.07694 21 A5 0.00979 0.05212 0.00015 0.08166 22 A6 -0.01802 0.00133 -0.00019 0.08736 23 A7 -0.00251 -0.00682 0.00009 0.09553 24 A8 -0.00949 -0.00090 -0.00010 0.12471 25 A9 0.01191 -0.00155 0.00016 0.15345 26 A10 -0.10740 -0.08075 -0.00026 0.16640 27 A11 0.04413 0.03996 -0.00043 0.20534 28 A12 0.02004 0.04057 0.00008 0.30836 29 A13 -0.04534 -0.01919 0.00329 0.33405 30 A14 -0.01028 -0.04073 -0.00005 0.36146 31 A15 0.01811 -0.01099 -0.00002 0.37926 32 A16 -0.10787 -0.09358 -0.00005 0.38184 33 A17 -0.00897 -0.02494 -0.00005 0.38242 34 A18 -0.04590 0.00964 -0.00013 0.38547 35 A19 0.02034 0.03261 0.00007 0.38703 36 A20 0.04373 0.03232 -0.00002 0.38809 37 A21 0.01742 -0.01073 0.00002 0.38920 38 A22 0.00236 0.00630 0.00003 0.38975 39 A23 0.00914 0.00077 0.00062 0.41459 40 A24 -0.01164 -0.01382 0.00101 0.42702 41 A25 0.10879 0.10380 0.00295 0.43957 42 A26 0.00807 0.02152 -0.00445 0.53695 43 A27 0.04557 0.00674 0.000001000.00000 44 A28 -0.01864 -0.03171 0.000001000.00000 45 A29 -0.04389 -0.03334 0.000001000.00000 46 A30 -0.01718 0.00033 0.000001000.00000 47 D1 0.05555 0.03970 0.000001000.00000 48 D2 0.05360 0.07101 0.000001000.00000 49 D3 0.16654 0.08057 0.000001000.00000 50 D4 0.16459 0.11188 0.000001000.00000 51 D5 -0.01365 -0.06208 0.000001000.00000 52 D6 -0.01560 -0.03077 0.000001000.00000 53 D7 0.00244 -0.00084 0.000001000.00000 54 D8 0.00119 0.00857 0.000001000.00000 55 D9 0.01167 0.00298 0.000001000.00000 56 D10 -0.00951 -0.00943 0.000001000.00000 57 D11 -0.01076 -0.00001 0.000001000.00000 58 D12 -0.00028 -0.00561 0.000001000.00000 59 D13 0.00128 -0.02111 0.000001000.00000 60 D14 0.00003 -0.01169 0.000001000.00000 61 D15 0.01051 -0.01729 0.000001000.00000 62 D16 0.05618 0.05318 0.000001000.00000 63 D17 0.16765 0.11549 0.000001000.00000 64 D18 -0.01287 -0.02958 0.000001000.00000 65 D19 0.05415 0.02201 0.000001000.00000 66 D20 0.16562 0.08432 0.000001000.00000 67 D21 -0.01490 -0.06075 0.000001000.00000 68 D22 -0.00147 0.00779 0.000001000.00000 69 D23 -0.00089 0.01895 0.000001000.00000 70 D24 0.00980 0.00375 0.000001000.00000 71 D25 -0.01072 0.01406 0.000001000.00000 72 D26 -0.01015 0.02522 0.000001000.00000 73 D27 0.00055 0.01001 0.000001000.00000 74 D28 -0.00043 -0.00863 0.000001000.00000 75 D29 0.00015 0.00253 0.000001000.00000 76 D30 0.01085 -0.01268 0.000001000.00000 77 D31 -0.05667 -0.06531 0.000001000.00000 78 D32 -0.05399 -0.04029 0.000001000.00000 79 D33 0.01319 0.01088 0.000001000.00000 80 D34 0.01587 0.03590 0.000001000.00000 81 D35 -0.16754 -0.10294 0.000001000.00000 82 D36 -0.16486 -0.07793 0.000001000.00000 83 D37 -0.05395 -0.03255 0.000001000.00000 84 D38 0.01494 0.04513 0.000001000.00000 85 D39 -0.16625 -0.09803 0.000001000.00000 86 D40 -0.05272 -0.05483 0.000001000.00000 87 D41 0.01616 0.02285 0.000001000.00000 88 D42 -0.16502 -0.12031 0.000001000.00000 RFO step: Lambda0=1.789899600D-06 Lambda=-7.89107134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10878768 RMS(Int)= 0.00539090 Iteration 2 RMS(Cart)= 0.00647207 RMS(Int)= 0.00148485 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00148475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61100 -0.00126 0.00000 -0.01535 -0.01550 2.59550 R2 4.04982 0.00221 0.00000 -0.02422 -0.02402 4.02580 R3 2.02914 0.00006 0.00000 0.00045 0.00045 2.02959 R4 2.02957 0.00000 0.00000 0.00115 0.00115 2.03072 R5 2.60981 0.00005 0.00000 0.01855 0.01847 2.62827 R6 2.03492 -0.00086 0.00000 0.00023 0.00023 2.03515 R7 4.03715 0.00135 0.00000 0.00955 0.00937 4.04652 R8 2.02905 0.00000 0.00000 0.00070 0.00070 2.02975 R9 2.03020 -0.00003 0.00000 -0.00145 -0.00145 2.02876 R10 2.61278 -0.00041 0.00000 -0.01653 -0.01655 2.59623 R11 2.02955 -0.00002 0.00000 0.00018 0.00018 2.02973 R12 2.02934 0.00005 0.00000 -0.00106 -0.00106 2.02828 R13 2.60728 -0.00056 0.00000 0.01632 0.01655 2.62383 R14 2.03533 -0.00080 0.00000 0.00112 0.00112 2.03645 R15 2.02993 -0.00002 0.00000 -0.00023 -0.00023 2.02970 R16 2.02890 0.00004 0.00000 0.00009 0.00009 2.02900 A1 1.79569 0.00029 0.00000 -0.01194 -0.01644 1.77925 A2 2.08990 -0.00016 0.00000 0.02998 0.02978 2.11968 A3 2.07436 0.00014 0.00000 0.01166 0.01136 2.08572 A4 1.75981 0.00070 0.00000 -0.04172 -0.03875 1.72106 A5 1.59745 -0.00091 0.00000 -0.01269 -0.01163 1.58583 A6 2.00556 -0.00004 0.00000 -0.00972 -0.01109 1.99447 A7 2.11045 0.00136 0.00000 0.01350 0.01115 2.12160 A8 2.06259 -0.00088 0.00000 -0.00876 -0.00785 2.05474 A9 2.06168 -0.00084 0.00000 -0.00865 -0.00775 2.05393 A10 1.79085 0.00064 0.00000 0.02167 0.01604 1.80689 A11 2.09733 -0.00018 0.00000 -0.02588 -0.02545 2.07187 A12 2.06829 -0.00006 0.00000 0.01536 0.01612 2.08441 A13 1.74721 0.00067 0.00000 0.01997 0.02306 1.77027 A14 1.61245 -0.00086 0.00000 -0.02847 -0.02717 1.58528 A15 2.00549 -0.00001 0.00000 0.00406 0.00379 2.00928 A16 1.80085 0.00028 0.00000 -0.01955 -0.02479 1.77606 A17 1.59472 -0.00049 0.00000 0.00678 0.00776 1.60248 A18 1.75120 0.00126 0.00000 -0.00312 -0.00038 1.75082 A19 2.08499 -0.00014 0.00000 -0.01896 -0.01896 2.06603 A20 2.08474 -0.00046 0.00000 0.02248 0.02352 2.10827 A21 2.00326 0.00009 0.00000 0.00389 0.00353 2.00679 A22 2.12171 0.00116 0.00000 -0.00061 -0.00353 2.11818 A23 2.05530 -0.00071 0.00000 -0.00173 -0.00052 2.05478 A24 2.05605 -0.00075 0.00000 0.00086 0.00210 2.05815 A25 1.79182 0.00041 0.00000 0.02533 0.02076 1.81258 A26 1.60298 -0.00073 0.00000 -0.00942 -0.00848 1.59450 A27 1.74212 0.00108 0.00000 0.00768 0.01019 1.75231 A28 2.07766 -0.00004 0.00000 0.00324 0.00351 2.08117 A29 2.09530 -0.00044 0.00000 -0.01610 -0.01559 2.07972 A30 2.00475 0.00011 0.00000 0.00138 0.00101 2.00576 D1 1.14182 -0.00165 0.00000 0.06002 0.05825 1.20007 D2 -1.66425 -0.00025 0.00000 0.07489 0.07446 -1.58979 D3 3.07306 -0.00065 0.00000 0.01374 0.01164 3.08471 D4 0.26699 0.00075 0.00000 0.02862 0.02786 0.29485 D5 -0.58688 -0.00079 0.00000 0.07843 0.07838 -0.50851 D6 2.89024 0.00060 0.00000 0.09331 0.09459 2.98483 D7 0.03524 -0.00004 0.00000 -0.15816 -0.15809 -0.12285 D8 -2.06497 0.00014 0.00000 -0.16318 -0.16284 -2.22781 D9 2.20015 0.00004 0.00000 -0.16354 -0.16327 2.03688 D10 -2.13224 -0.00026 0.00000 -0.16945 -0.16959 -2.30183 D11 2.05073 -0.00009 0.00000 -0.17446 -0.17434 1.87639 D12 0.03267 -0.00018 0.00000 -0.17483 -0.17477 -0.14210 D13 2.13112 -0.00010 0.00000 -0.15155 -0.15194 1.97918 D14 0.03091 0.00008 0.00000 -0.15656 -0.15669 -0.12578 D15 -1.98715 -0.00002 0.00000 -0.15693 -0.15712 -2.14427 D16 -1.18449 0.00161 0.00000 0.09171 0.09334 -1.09115 D17 -3.10011 0.00041 0.00000 0.06338 0.06545 -3.03466 D18 0.55716 0.00095 0.00000 0.07576 0.07590 0.63307 D19 1.62175 0.00021 0.00000 0.07682 0.07711 1.69885 D20 -0.29387 -0.00099 0.00000 0.04849 0.04922 -0.24465 D21 -2.91979 -0.00045 0.00000 0.06087 0.05967 -2.86011 D22 0.05425 -0.00034 0.00000 -0.18168 -0.18126 -0.12701 D23 2.16127 -0.00058 0.00000 -0.20273 -0.20278 1.95848 D24 -2.10607 -0.00046 0.00000 -0.19765 -0.19754 -2.30361 D25 2.22299 -0.00004 0.00000 -0.19405 -0.19360 2.02939 D26 -1.95317 -0.00028 0.00000 -0.21510 -0.21512 -2.16830 D27 0.06268 -0.00015 0.00000 -0.21002 -0.20988 -0.14721 D28 -2.03872 -0.00015 0.00000 -0.19346 -0.19298 -2.23170 D29 0.06830 -0.00039 0.00000 -0.21451 -0.21450 -0.14621 D30 2.08414 -0.00026 0.00000 -0.20943 -0.20926 1.87488 D31 1.12305 -0.00128 0.00000 0.07987 0.07841 1.20147 D32 -1.67627 -0.00011 0.00000 0.08462 0.08434 -1.59193 D33 -0.60896 -0.00082 0.00000 0.08994 0.08983 -0.51912 D34 2.87490 0.00035 0.00000 0.09469 0.09576 2.97066 D35 3.04486 0.00026 0.00000 0.07283 0.07113 3.11599 D36 0.24553 0.00142 0.00000 0.07758 0.07706 0.32259 D37 -1.16333 0.00135 0.00000 0.06493 0.06654 -1.09679 D38 0.57067 0.00072 0.00000 0.06997 0.07014 0.64082 D39 -3.07242 -0.00007 0.00000 0.04501 0.04672 -3.02570 D40 1.63585 0.00019 0.00000 0.05970 0.06011 1.69596 D41 -2.91333 -0.00044 0.00000 0.06474 0.06371 -2.84962 D42 -0.27323 -0.00123 0.00000 0.03977 0.04029 -0.23295 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.320427 0.001800 NO RMS Displacement 0.109527 0.001200 NO Predicted change in Energy=-7.372538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584794 -2.700530 -0.093297 2 6 0 -1.367704 -1.572062 -0.100747 3 6 0 -0.876419 -0.348168 -0.542456 4 6 0 0.706884 0.082054 0.833528 5 6 0 0.556274 -0.923826 1.757127 6 6 0 0.827917 -2.246912 1.435398 7 1 0 -0.949209 -3.632794 0.296049 8 1 0 -2.238901 -1.562428 0.532305 9 1 0 -0.072870 -0.730924 2.610520 10 1 0 1.648269 -2.469437 0.778791 11 1 0 0.596759 -3.016528 2.147499 12 1 0 0.204649 -2.801709 -0.815330 13 1 0 -1.493753 0.524347 -0.436133 14 1 0 -0.188546 -0.322195 -1.366295 15 1 0 1.450561 -0.035472 0.067505 16 1 0 0.471966 1.098700 1.085047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373479 0.000000 3 C 2.412550 1.390822 0.000000 4 C 3.204717 2.812985 2.141325 0.000000 5 C 2.807630 2.752017 2.769851 1.373867 0.000000 6 C 2.130360 2.763316 3.228297 2.408522 1.388473 7 H 1.074013 2.139906 3.390745 4.102636 3.426329 8 H 2.103027 1.076954 2.117993 3.387138 3.117852 9 H 3.384087 3.120109 3.276195 2.103960 1.077643 10 H 2.408425 3.267256 3.552397 2.720166 2.130377 11 H 2.552860 3.316656 4.065250 3.367471 2.129186 12 H 1.074611 2.120130 2.695001 3.359622 3.204312 13 H 3.368022 2.126806 1.074098 2.578849 3.333197 14 H 2.726539 2.134057 1.073572 2.409240 3.266876 15 H 3.357240 3.214348 2.425833 1.074085 2.108018 16 H 4.115749 3.453037 2.561315 1.073321 2.132935 6 7 8 9 10 6 C 0.000000 7 H 2.525265 0.000000 8 H 3.269476 2.450620 0.000000 9 H 2.119093 3.813869 3.114814 0.000000 10 H 1.074070 2.886750 3.999188 3.056138 0.000000 11 H 1.073700 2.489511 3.572706 2.426269 1.810620 12 H 2.400425 1.804786 3.053338 4.012682 2.176158 13 H 4.070953 4.256106 2.418211 3.588413 4.506781 14 H 3.547847 3.781807 3.057256 3.999438 3.547665 15 H 2.673814 4.330340 4.019920 3.044901 2.543462 16 H 3.382687 5.002928 3.838740 2.443653 3.769494 11 12 13 14 15 11 H 0.000000 12 H 2.996374 0.000000 13 H 4.856253 3.753798 0.000000 14 H 4.496987 2.570244 1.812567 0.000000 15 H 3.733905 3.159708 3.039084 2.196512 0.000000 16 H 4.251998 4.346962 2.551062 2.909346 1.810908 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 1.110170 1.153609 -0.238326 2 6 0 1.377362 -0.023653 0.416736 3 6 0 1.021624 -1.254612 -0.124168 4 6 0 -1.114286 -1.153340 -0.237775 5 6 0 -1.374239 0.024011 0.420846 6 6 0 -1.014816 1.250345 -0.122087 7 1 0 1.338864 2.105288 0.203837 8 1 0 1.559211 0.023092 1.477196 9 1 0 -1.555236 -0.024476 1.482074 10 1 0 -1.091703 1.397106 -1.183301 11 1 0 -1.136403 2.139355 0.467582 12 1 0 1.068101 1.164019 -1.312063 13 1 0 1.161506 -2.138822 0.469374 14 1 0 1.086627 -1.403037 -1.185441 15 1 0 -1.090803 -1.143120 -1.311555 16 1 0 -1.375058 -2.097558 0.200938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321098 3.7950814 2.4025080 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 229.2692684515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000262 -0.001285 0.011005 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601575818 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 0.007146003 -0.004031173 0.004094146 2 6 -0.002650944 0.009113251 -0.008350631 3 6 -0.004490557 -0.006318104 0.003933015 4 6 -0.001235913 0.001637215 -0.003794428 5 6 0.005359975 -0.007669168 0.005075292 6 6 -0.002093418 0.004875256 0.003481683 7 1 -0.002890200 0.001166969 -0.001105634 8 1 0.001033714 0.000335569 0.000097058 9 1 -0.000108283 -0.000881972 -0.001403781 10 1 -0.000361182 0.000442013 -0.000153557 11 1 0.001911136 -0.000000534 0.000941260 12 1 -0.002377691 0.000433933 -0.002160487 13 1 0.000332850 0.000339547 -0.001459386 14 1 -0.000013909 -0.000432674 0.000002753 15 1 0.000838468 0.001148061 0.000129176 16 1 -0.000400052 -0.000158189 0.000673521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009113251 RMS 0.003313889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007817893 RMS 0.001602917 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 24 25 26 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 --- -0.19045 0.00066 0.00365 0.01650 0.02085 Eigenvalues --- 0.02186 0.02964 0.03198 0.03859 0.04242 Eigenvalues --- 0.04949 0.05614 0.05749 0.06040 0.06063 Eigenvalues --- 0.06112 0.06668 0.07100 0.07213 0.07704 Eigenvalues --- 0.08175 0.08808 0.09561 0.12442 0.15364 Eigenvalues --- 0.16691 0.20548 0.30844 0.32994 0.36144 Eigenvalues --- 0.37926 0.38184 0.38241 0.38547 0.38706 Eigenvalues --- 0.38809 0.38921 0.38976 0.41370 0.42971 Eigenvalues --- 0.43653 0.531451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60364 -0.53099 -0.24007 -0.21763 0.20795 R13 D42 D17 D4 D35 1 0.19184 -0.12084 0.11540 0.11492 -0.10400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.20795 0.00069 -0.19045 2 R2 -0.57904 -0.53099 -0.00093 0.00066 3 R3 0.00417 -0.00282 0.00242 0.00365 4 R4 0.00346 -0.00326 0.00047 0.01650 5 R5 -0.06579 -0.24007 0.00042 0.02085 6 R6 0.00000 -0.00314 0.00064 0.02186 7 R7 0.57874 0.60364 -0.00042 0.02964 8 R8 -0.00417 0.00044 0.00014 0.03198 9 R9 -0.00347 0.00234 0.00124 0.03859 10 R10 -0.06372 -0.21763 -0.00082 0.04242 11 R11 -0.00347 0.00309 0.00003 0.04949 12 R12 -0.00418 0.00149 -0.00168 0.05614 13 R13 0.06551 0.19184 -0.00020 0.05749 14 R14 0.00000 0.00161 -0.00075 0.06040 15 R15 0.00346 -0.00223 0.00424 0.06063 16 R16 0.00417 -0.00206 -0.00139 0.06112 17 A1 0.10736 0.09585 0.00232 0.06668 18 A2 -0.04142 -0.02025 -0.00230 0.07100 19 A3 -0.01424 -0.04312 0.00177 0.07213 20 A4 0.04470 -0.01177 0.00027 0.07704 21 A5 0.00696 0.04973 0.00008 0.08175 22 A6 -0.01448 0.00482 0.00214 0.08808 23 A7 0.00635 0.00149 -0.00114 0.09561 24 A8 -0.01343 -0.00478 0.00078 0.12442 25 A9 0.00708 -0.00658 0.00152 0.15364 26 A10 -0.10837 -0.08053 0.00345 0.16691 27 A11 0.04441 0.04031 -0.00234 0.20548 28 A12 0.02191 0.04144 -0.00235 0.30844 29 A13 -0.04610 -0.02049 0.00195 0.32994 30 A14 -0.00948 -0.03876 -0.00038 0.36144 31 A15 0.01816 -0.01101 0.00018 0.37926 32 A16 -0.10720 -0.09136 0.00009 0.38184 33 A17 -0.00922 -0.02528 -0.00001 0.38241 34 A18 -0.04566 0.01004 -0.00051 0.38547 35 A19 0.01661 0.02972 -0.00099 0.38706 36 A20 0.04453 0.03257 0.00046 0.38809 37 A21 0.01716 -0.01133 -0.00056 0.38921 38 A22 -0.00634 -0.00229 -0.00009 0.38976 39 A23 0.01354 0.00504 0.00005 0.41370 40 A24 -0.00724 -0.01043 -0.00840 0.42971 41 A25 0.10873 0.10139 0.00646 0.43653 42 A26 0.00944 0.02454 -0.00535 0.53145 43 A27 0.04534 0.00841 0.000001000.00000 44 A28 -0.02278 -0.03521 0.000001000.00000 45 A29 -0.04331 -0.03275 0.000001000.00000 46 A30 -0.01800 -0.00099 0.000001000.00000 47 D1 0.05284 0.03685 0.000001000.00000 48 D2 0.05159 0.06990 0.000001000.00000 49 D3 0.16748 0.08188 0.000001000.00000 50 D4 0.16623 0.11492 0.000001000.00000 51 D5 -0.01573 -0.06707 0.000001000.00000 52 D6 -0.01699 -0.03403 0.000001000.00000 53 D7 -0.00487 -0.00808 0.000001000.00000 54 D8 -0.00277 0.00374 0.000001000.00000 55 D9 0.00842 -0.00149 0.000001000.00000 56 D10 -0.01221 -0.01384 0.000001000.00000 57 D11 -0.01012 -0.00202 0.000001000.00000 58 D12 0.00108 -0.00725 0.000001000.00000 59 D13 -0.00257 -0.02635 0.000001000.00000 60 D14 -0.00048 -0.01453 0.000001000.00000 61 D15 0.01072 -0.01976 0.000001000.00000 62 D16 0.05710 0.05422 0.000001000.00000 63 D17 0.16694 0.11540 0.000001000.00000 64 D18 -0.01288 -0.02736 0.000001000.00000 65 D19 0.05440 0.02154 0.000001000.00000 66 D20 0.16424 0.08272 0.000001000.00000 67 D21 -0.01558 -0.06004 0.000001000.00000 68 D22 0.00466 0.01142 0.000001000.00000 69 D23 0.00293 0.02154 0.000001000.00000 70 D24 0.01287 0.00568 0.000001000.00000 71 D25 -0.00936 0.01489 0.000001000.00000 72 D26 -0.01110 0.02501 0.000001000.00000 73 D27 -0.00115 0.00915 0.000001000.00000 74 D28 0.00183 -0.00773 0.000001000.00000 75 D29 0.00009 0.00239 0.000001000.00000 76 D30 0.01004 -0.01347 0.000001000.00000 77 D31 -0.05356 -0.06599 0.000001000.00000 78 D32 -0.05216 -0.03917 0.000001000.00000 79 D33 0.01434 0.00777 0.000001000.00000 80 D34 0.01573 0.03458 0.000001000.00000 81 D35 -0.16679 -0.10400 0.000001000.00000 82 D36 -0.16540 -0.07719 0.000001000.00000 83 D37 -0.05672 -0.03223 0.000001000.00000 84 D38 0.01298 0.04679 0.000001000.00000 85 D39 -0.16724 -0.09694 0.000001000.00000 86 D40 -0.05413 -0.05612 0.000001000.00000 87 D41 0.01557 0.02289 0.000001000.00000 88 D42 -0.16466 -0.12084 0.000001000.00000 RFO step: Lambda0=2.520745953D-06 Lambda=-2.43202917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05759875 RMS(Int)= 0.00189717 Iteration 2 RMS(Cart)= 0.00201593 RMS(Int)= 0.00059243 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00059242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59550 0.00404 0.00000 0.02635 0.02605 2.62155 R2 4.02580 0.00394 0.00000 0.14364 0.14302 4.16881 R3 2.02959 -0.00043 0.00000 -0.00196 -0.00196 2.02763 R4 2.03072 -0.00034 0.00000 -0.00161 -0.00161 2.02911 R5 2.62827 -0.00782 0.00000 -0.04448 -0.04391 2.58436 R6 2.03515 -0.00078 0.00000 -0.00439 -0.00439 2.03076 R7 4.04652 0.00219 0.00000 0.10171 0.10238 4.14890 R8 2.02975 -0.00006 0.00000 -0.00012 -0.00012 2.02963 R9 2.02876 -0.00002 0.00000 -0.00127 -0.00127 2.02748 R10 2.59623 0.00457 0.00000 0.02302 0.02267 2.61890 R11 2.02973 0.00036 0.00000 -0.00001 -0.00001 2.02972 R12 2.02828 0.00010 0.00000 -0.00228 -0.00228 2.02601 R13 2.62383 -0.00559 0.00000 -0.03175 -0.03173 2.59211 R14 2.03645 -0.00121 0.00000 -0.00572 -0.00572 2.03073 R15 2.02970 -0.00027 0.00000 -0.00126 -0.00126 2.02844 R16 2.02900 0.00021 0.00000 -0.00020 -0.00020 2.02880 A1 1.77925 0.00159 0.00000 0.01446 0.01334 1.79259 A2 2.11968 -0.00099 0.00000 -0.04236 -0.04256 2.07712 A3 2.08572 -0.00170 0.00000 -0.01171 -0.01310 2.07262 A4 1.72106 0.00074 0.00000 0.01444 0.01550 1.73655 A5 1.58583 0.00152 0.00000 0.04780 0.04809 1.63391 A6 1.99447 0.00107 0.00000 0.02348 0.02191 2.01638 A7 2.12160 0.00013 0.00000 0.03226 0.03227 2.15388 A8 2.05474 -0.00022 0.00000 -0.02222 -0.02218 2.03257 A9 2.05393 -0.00020 0.00000 -0.00906 -0.00913 2.04480 A10 1.80689 -0.00005 0.00000 -0.04096 -0.04072 1.76616 A11 2.07187 -0.00026 0.00000 0.00240 0.00149 2.07337 A12 2.08441 0.00035 0.00000 0.01800 0.01801 2.10242 A13 1.77027 0.00121 0.00000 -0.00240 -0.00266 1.76761 A14 1.58528 -0.00081 0.00000 0.00243 0.00276 1.58804 A15 2.00928 -0.00027 0.00000 0.00159 0.00138 2.01066 A16 1.77606 0.00166 0.00000 0.02363 0.02221 1.79828 A17 1.60248 0.00015 0.00000 -0.02861 -0.02754 1.57495 A18 1.75082 -0.00079 0.00000 -0.02340 -0.02375 1.72707 A19 2.06603 -0.00046 0.00000 -0.02385 -0.02388 2.04216 A20 2.10827 -0.00005 0.00000 0.02749 0.02811 2.13637 A21 2.00679 -0.00001 0.00000 0.00768 0.00704 2.01383 A22 2.11818 -0.00016 0.00000 -0.03122 -0.03231 2.08586 A23 2.05478 0.00024 0.00000 0.02501 0.02481 2.07960 A24 2.05815 -0.00044 0.00000 0.02002 0.02044 2.07859 A25 1.81258 -0.00082 0.00000 -0.04456 -0.04584 1.76675 A26 1.59450 -0.00100 0.00000 -0.00508 -0.00661 1.58788 A27 1.75231 0.00259 0.00000 0.04029 0.04179 1.79410 A28 2.08117 0.00055 0.00000 -0.02416 -0.02454 2.05663 A29 2.07972 -0.00078 0.00000 0.02413 0.02460 2.10432 A30 2.00576 -0.00012 0.00000 0.00461 0.00456 2.01032 D1 1.20007 -0.00021 0.00000 -0.01272 -0.01328 1.18679 D2 -1.58979 0.00076 0.00000 -0.01364 -0.01398 -1.60376 D3 3.08471 0.00142 0.00000 -0.00228 -0.00302 3.08169 D4 0.29485 0.00240 0.00000 -0.00319 -0.00371 0.29114 D5 -0.50851 -0.00247 0.00000 -0.07465 -0.07429 -0.58279 D6 2.98483 -0.00149 0.00000 -0.07556 -0.07499 2.90984 D7 -0.12285 0.00102 0.00000 0.08934 0.08976 -0.03309 D8 -2.22781 0.00088 0.00000 0.12383 0.12382 -2.10399 D9 2.03688 0.00092 0.00000 0.11559 0.11559 2.15247 D10 -2.30183 0.00129 0.00000 0.12483 0.12539 -2.17644 D11 1.87639 0.00115 0.00000 0.15932 0.15946 2.03584 D12 -0.14210 0.00120 0.00000 0.15108 0.15122 0.00912 D13 1.97918 -0.00012 0.00000 0.09146 0.09177 2.07096 D14 -0.12578 -0.00026 0.00000 0.12594 0.12583 0.00005 D15 -2.14427 -0.00022 0.00000 0.11771 0.11760 -2.02666 D16 -1.09115 0.00184 0.00000 -0.00303 -0.00296 -1.09412 D17 -3.03466 0.00050 0.00000 0.02675 0.02683 -3.00782 D18 0.63307 0.00096 0.00000 -0.01907 -0.01919 0.61388 D19 1.69885 0.00086 0.00000 -0.00465 -0.00469 1.69416 D20 -0.24465 -0.00048 0.00000 0.02512 0.02510 -0.21955 D21 -2.86011 -0.00002 0.00000 -0.02070 -0.02092 -2.88103 D22 -0.12701 0.00086 0.00000 0.00150 0.00194 -0.12507 D23 1.95848 0.00068 0.00000 -0.02685 -0.02678 1.93170 D24 -2.30361 0.00061 0.00000 -0.02809 -0.02745 -2.33106 D25 2.02939 0.00106 0.00000 -0.01333 -0.01306 2.01634 D26 -2.16830 0.00088 0.00000 -0.04169 -0.04178 -2.21008 D27 -0.14721 0.00081 0.00000 -0.04292 -0.04245 -0.18966 D28 -2.23170 0.00073 0.00000 -0.01141 -0.01131 -2.24301 D29 -0.14621 0.00055 0.00000 -0.03977 -0.04004 -0.18624 D30 1.87488 0.00048 0.00000 -0.04100 -0.04070 1.83418 D31 1.20147 -0.00034 0.00000 0.06039 0.06101 1.26248 D32 -1.59193 0.00088 0.00000 0.01143 0.01224 -1.57969 D33 -0.51912 -0.00134 0.00000 0.08727 0.08773 -0.43140 D34 2.97066 -0.00012 0.00000 0.03831 0.03896 3.00962 D35 3.11599 -0.00017 0.00000 0.05998 0.06012 -3.10708 D36 0.32259 0.00105 0.00000 0.01102 0.01135 0.33394 D37 -1.09679 0.00234 0.00000 -0.06663 -0.06536 -1.16215 D38 0.64082 0.00083 0.00000 -0.10818 -0.10733 0.53349 D39 -3.02570 0.00006 0.00000 -0.09727 -0.09646 -3.12216 D40 1.69596 0.00125 0.00000 -0.01665 -0.01577 1.68019 D41 -2.84962 -0.00026 0.00000 -0.05820 -0.05774 -2.90735 D42 -0.23295 -0.00103 0.00000 -0.04729 -0.04687 -0.27981 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.285748 0.001800 NO RMS Displacement 0.057693 0.001200 NO Predicted change in Energy=-1.514016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600541 -2.699928 -0.091836 2 6 0 -1.366611 -1.544280 -0.137792 3 6 0 -0.892347 -0.343980 -0.590170 4 6 0 0.700254 0.061086 0.865773 5 6 0 0.535292 -0.950208 1.798881 6 6 0 0.885170 -2.235440 1.471345 7 1 0 -1.026888 -3.590497 0.328157 8 1 0 -2.237669 -1.521944 0.491172 9 1 0 -0.106372 -0.782700 2.644462 10 1 0 1.689373 -2.373728 0.773973 11 1 0 0.747970 -3.034783 2.174791 12 1 0 0.144500 -2.856179 -0.849106 13 1 0 -1.506317 0.530155 -0.478470 14 1 0 -0.188032 -0.307302 -1.398692 15 1 0 1.441851 -0.093973 0.104432 16 1 0 0.471449 1.085817 1.082587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387263 0.000000 3 C 2.425692 1.367587 0.000000 4 C 3.198794 2.802904 2.195501 0.000000 5 C 2.815395 2.778643 2.848374 1.385864 0.000000 6 C 2.206042 2.852637 3.314669 2.382214 1.371684 7 H 1.072977 2.125917 3.376581 4.075059 3.402141 8 H 2.099460 1.074633 2.089688 3.358229 3.118702 9 H 3.377468 3.147879 3.357541 2.127523 1.074616 10 H 2.469764 3.295199 3.556127 2.629659 2.099702 11 H 2.658610 3.470027 4.192382 3.361578 2.128848 12 H 1.073758 2.123794 2.730063 3.429302 3.285922 13 H 3.376885 2.106860 1.074034 2.626018 3.397936 14 H 2.757298 2.123448 1.072898 2.460196 3.340808 15 H 3.316759 3.170098 2.448154 1.074081 2.103841 16 H 4.106129 3.432958 2.588895 1.072116 2.159294 6 7 8 9 10 6 C 0.000000 7 H 2.607493 0.000000 8 H 3.349916 2.402389 0.000000 9 H 2.114193 3.754509 3.118584 0.000000 10 H 1.073402 3.009543 4.028296 3.042170 0.000000 11 H 1.073596 2.620876 3.746637 2.454051 1.812601 12 H 2.513643 1.815852 3.041588 4.070291 2.292112 13 H 4.143610 4.226142 2.384574 3.665534 4.495952 14 H 3.620302 3.803295 3.041044 4.071826 3.537688 15 H 2.600813 4.286071 3.965796 3.053374 2.388899 16 H 3.369428 4.968107 3.806509 2.502936 3.680630 11 12 13 14 15 11 H 0.000000 12 H 3.088693 0.000000 13 H 4.983009 3.785476 0.000000 14 H 4.591843 2.628573 1.812738 0.000000 15 H 3.662816 3.197208 3.069366 2.227423 0.000000 16 H 4.271851 4.402007 2.580158 2.921034 1.813939 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 0.859752 1.359769 -0.214884 2 6 0 1.373890 0.230691 0.405875 3 6 0 1.308884 -1.022717 -0.137298 4 6 0 -0.862276 -1.335919 -0.227820 5 6 0 -1.365366 -0.233842 0.445193 6 6 0 -1.315991 1.001368 -0.149226 7 1 0 0.899851 2.300369 0.299842 8 1 0 1.532960 0.298003 1.466537 9 1 0 -1.528022 -0.297340 1.505528 10 1 0 -1.374080 1.044922 -1.220170 11 1 0 -1.684549 1.869373 0.363942 12 1 0 0.886602 1.417293 -1.286764 13 1 0 1.617399 -1.861388 0.458520 14 1 0 1.391730 -1.160763 -1.198047 15 1 0 -0.830170 -1.279865 -1.299957 16 1 0 -0.905071 -2.326711 0.179528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636100 3.6429333 2.3511103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9505788109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994571 -0.000590 0.001754 -0.104039 Ang= -11.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724464. 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) = -231.600204602 A.U. after 13 cycles NFock= 13 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 -0.004351246 0.004938408 0.000881435 2 6 -0.000524354 -0.016604543 0.003967554 3 6 0.005132976 0.008385432 0.000770757 4 6 -0.004698657 -0.004465291 0.001953438 5 6 0.005179721 0.015348658 -0.004337024 6 6 -0.003294971 -0.007177269 -0.005538953 7 1 0.000498223 -0.001148671 -0.000937024 8 1 -0.000753257 0.000636029 0.001870381 9 1 -0.000035457 0.000696791 0.000130168 10 1 -0.000378186 -0.002349647 -0.000666885 11 1 -0.001888973 -0.000612647 -0.001221168 12 1 0.002837024 -0.000438141 0.001926191 13 1 0.000601589 0.000594570 -0.001921862 14 1 0.001617159 -0.000264114 0.000561763 15 1 0.001288042 0.002826198 0.000500211 16 1 -0.001229634 -0.000365763 0.002061018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016604543 RMS 0.004347650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011993126 RMS 0.002526741 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 26 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 --- -0.19045 0.00077 0.00340 0.01797 0.02149 Eigenvalues --- 0.02236 0.03010 0.03323 0.03881 0.04286 Eigenvalues --- 0.04952 0.05700 0.05740 0.06029 0.06098 Eigenvalues --- 0.06235 0.06818 0.07147 0.07396 0.07707 Eigenvalues --- 0.08183 0.09084 0.09607 0.12568 0.15459 Eigenvalues --- 0.17039 0.20653 0.30913 0.33244 0.36149 Eigenvalues --- 0.37927 0.38185 0.38243 0.38552 0.38712 Eigenvalues --- 0.38812 0.38925 0.38978 0.41422 0.43611 Eigenvalues --- 0.44082 0.533111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60333 -0.52837 -0.24052 -0.21758 0.21082 R13 D42 D17 D4 D35 1 0.18922 -0.12281 0.11557 0.11303 -0.10648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06686 0.21082 0.00046 -0.19045 2 R2 -0.57821 -0.52837 -0.00047 0.00077 3 R3 0.00417 -0.00284 0.00167 0.00340 4 R4 0.00346 -0.00327 0.00208 0.01797 5 R5 -0.06530 -0.24052 -0.00129 0.02149 6 R6 0.00000 -0.00322 0.00241 0.02236 7 R7 0.57783 0.60333 -0.00146 0.03010 8 R8 -0.00417 0.00043 -0.00278 0.03323 9 R9 -0.00347 0.00235 0.00167 0.03881 10 R10 -0.06432 -0.21758 -0.00217 0.04286 11 R11 -0.00347 0.00308 0.00011 0.04952 12 R12 -0.00418 0.00147 0.00196 0.05700 13 R13 0.06305 0.18922 -0.00033 0.05740 14 R14 0.00000 0.00158 -0.00095 0.06029 15 R15 0.00346 -0.00225 0.00027 0.06098 16 R16 0.00417 -0.00205 -0.00324 0.06235 17 A1 0.11188 0.10113 -0.00331 0.06818 18 A2 -0.04573 -0.02449 -0.00154 0.07147 19 A3 -0.02044 -0.04890 -0.00507 0.07396 20 A4 0.04675 -0.01128 -0.00101 0.07707 21 A5 0.00714 0.05018 0.00092 0.08183 22 A6 -0.01884 0.00185 -0.00637 0.09084 23 A7 0.00638 0.00148 0.00249 0.09607 24 A8 -0.01331 -0.00448 -0.00152 0.12568 25 A9 0.00718 -0.00644 -0.00345 0.15459 26 A10 -0.10790 -0.08155 -0.00768 0.17039 27 A11 0.04182 0.03943 0.00349 0.20653 28 A12 0.01783 0.03720 0.00205 0.30913 29 A13 -0.04736 -0.02052 0.00423 0.33244 30 A14 -0.00720 -0.03587 -0.00102 0.36149 31 A15 0.01652 -0.01269 -0.00014 0.37927 32 A16 -0.10860 -0.09239 0.00017 0.38185 33 A17 -0.01269 -0.02935 -0.00032 0.38243 34 A18 -0.04024 0.01430 0.00084 0.38552 35 A19 0.01592 0.02957 -0.00118 0.38712 36 A20 0.04280 0.03050 -0.00096 0.38812 37 A21 0.01532 -0.01204 0.00093 0.38925 38 A22 -0.00686 -0.00157 0.00074 0.38978 39 A23 0.01483 0.00612 0.00108 0.41422 40 A24 -0.00823 -0.01141 0.00882 0.43611 41 A25 0.10409 0.09773 -0.01473 0.44082 42 A26 0.01387 0.02821 0.00416 0.53311 43 A27 0.04422 0.00725 0.000001000.00000 44 A28 -0.01988 -0.03294 0.000001000.00000 45 A29 -0.04324 -0.03253 0.000001000.00000 46 A30 -0.01864 -0.00152 0.000001000.00000 47 D1 0.05457 0.03819 0.000001000.00000 48 D2 0.05262 0.07035 0.000001000.00000 49 D3 0.16611 0.08087 0.000001000.00000 50 D4 0.16417 0.11303 0.000001000.00000 51 D5 -0.01467 -0.06609 0.000001000.00000 52 D6 -0.01661 -0.03393 0.000001000.00000 53 D7 -0.00652 -0.01039 0.000001000.00000 54 D8 -0.00269 0.00431 0.000001000.00000 55 D9 0.00719 -0.00244 0.000001000.00000 56 D10 -0.01318 -0.01449 0.000001000.00000 57 D11 -0.00935 0.00020 0.000001000.00000 58 D12 0.00053 -0.00655 0.000001000.00000 59 D13 -0.00266 -0.02563 0.000001000.00000 60 D14 0.00118 -0.01093 0.000001000.00000 61 D15 0.01106 -0.01768 0.000001000.00000 62 D16 0.05585 0.05338 0.000001000.00000 63 D17 0.16682 0.11557 0.000001000.00000 64 D18 -0.01474 -0.02962 0.000001000.00000 65 D19 0.05401 0.02139 0.000001000.00000 66 D20 0.16498 0.08358 0.000001000.00000 67 D21 -0.01658 -0.06161 0.000001000.00000 68 D22 0.00150 0.00827 0.000001000.00000 69 D23 0.00082 0.01937 0.000001000.00000 70 D24 0.01089 0.00310 0.000001000.00000 71 D25 -0.00970 0.01381 0.000001000.00000 72 D26 -0.01038 0.02492 0.000001000.00000 73 D27 -0.00031 0.00864 0.000001000.00000 74 D28 0.00009 -0.00985 0.000001000.00000 75 D29 -0.00059 0.00125 0.000001000.00000 76 D30 0.00948 -0.01502 0.000001000.00000 77 D31 -0.05649 -0.06923 0.000001000.00000 78 D32 -0.05413 -0.04171 0.000001000.00000 79 D33 0.01241 0.00618 0.000001000.00000 80 D34 0.01477 0.03370 0.000001000.00000 81 D35 -0.16975 -0.10648 0.000001000.00000 82 D36 -0.16739 -0.07896 0.000001000.00000 83 D37 -0.05713 -0.03378 0.000001000.00000 84 D38 0.01168 0.04466 0.000001000.00000 85 D39 -0.16750 -0.09833 0.000001000.00000 86 D40 -0.05553 -0.05827 0.000001000.00000 87 D41 0.01328 0.02018 0.000001000.00000 88 D42 -0.16590 -0.12281 0.000001000.00000 RFO step: Lambda0=1.126891096D-06 Lambda=-3.88759331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04132358 RMS(Int)= 0.00081873 Iteration 2 RMS(Cart)= 0.00090818 RMS(Int)= 0.00022107 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00022107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 -0.00582 0.00000 -0.01375 -0.01370 2.60784 R2 4.16881 -0.00523 0.00000 -0.10176 -0.10184 4.06697 R3 2.02763 0.00039 0.00000 0.00173 0.00173 2.02936 R4 2.02911 0.00067 0.00000 0.00081 0.00081 2.02991 R5 2.58436 0.01199 0.00000 0.02974 0.02992 2.61429 R6 2.03076 0.00172 0.00000 0.00607 0.00607 2.03683 R7 4.14890 -0.00255 0.00000 -0.08506 -0.08497 4.06392 R8 2.02963 -0.00006 0.00000 0.00006 0.00006 2.02969 R9 2.02748 0.00063 0.00000 0.00171 0.00171 2.02920 R10 2.61890 -0.00741 0.00000 -0.01205 -0.01220 2.60670 R11 2.02972 0.00013 0.00000 0.00059 0.00059 2.03031 R12 2.02601 0.00033 0.00000 0.00223 0.00223 2.02824 R13 2.59211 0.01033 0.00000 0.02027 0.02019 2.61229 R14 2.03073 0.00023 0.00000 0.00333 0.00333 2.03406 R15 2.02844 0.00045 0.00000 0.00123 0.00123 2.02967 R16 2.02880 -0.00010 0.00000 -0.00020 -0.00020 2.02860 A1 1.79259 -0.00198 0.00000 -0.00306 -0.00303 1.78956 A2 2.07712 -0.00087 0.00000 0.00360 0.00355 2.08067 A3 2.07262 0.00284 0.00000 0.01244 0.01215 2.08477 A4 1.73655 0.00269 0.00000 0.02290 0.02305 1.75960 A5 1.63391 -0.00306 0.00000 -0.03305 -0.03313 1.60079 A6 2.01638 -0.00077 0.00000 -0.00999 -0.00979 2.00659 A7 2.15388 0.00172 0.00000 -0.01734 -0.01736 2.13651 A8 2.03257 -0.00011 0.00000 0.01469 0.01476 2.04733 A9 2.04480 -0.00167 0.00000 0.00153 0.00147 2.04627 A10 1.76616 0.00191 0.00000 0.03029 0.02998 1.79615 A11 2.07337 0.00015 0.00000 -0.00014 -0.00032 2.07305 A12 2.10242 0.00003 0.00000 -0.00720 -0.00723 2.09519 A13 1.76761 -0.00087 0.00000 -0.00121 -0.00134 1.76626 A14 1.58804 -0.00103 0.00000 -0.00585 -0.00551 1.58253 A15 2.01066 -0.00024 0.00000 -0.00427 -0.00438 2.00628 A16 1.79828 -0.00233 0.00000 -0.00635 -0.00721 1.79107 A17 1.57495 -0.00026 0.00000 0.02077 0.02114 1.59609 A18 1.72707 0.00323 0.00000 0.01608 0.01617 1.74324 A19 2.04216 0.00135 0.00000 0.01881 0.01879 2.06095 A20 2.13637 -0.00135 0.00000 -0.02414 -0.02399 2.11238 A21 2.01383 -0.00023 0.00000 -0.00685 -0.00722 2.00661 A22 2.08586 0.00328 0.00000 0.01989 0.01942 2.10529 A23 2.07960 -0.00174 0.00000 -0.01476 -0.01493 2.06467 A24 2.07859 -0.00181 0.00000 -0.01463 -0.01455 2.06404 A25 1.76675 0.00257 0.00000 0.03112 0.03082 1.79757 A26 1.58788 -0.00078 0.00000 -0.00165 -0.00231 1.58557 A27 1.79410 -0.00330 0.00000 -0.04357 -0.04316 1.75094 A28 2.05663 0.00002 0.00000 0.01551 0.01540 2.07203 A29 2.10432 0.00096 0.00000 -0.00210 -0.00183 2.10249 A30 2.01032 -0.00031 0.00000 -0.00633 -0.00664 2.00368 D1 1.18679 -0.00284 0.00000 -0.03047 -0.03086 1.15593 D2 -1.60376 -0.00229 0.00000 -0.02758 -0.02790 -1.63166 D3 3.08169 -0.00124 0.00000 -0.00305 -0.00315 3.07854 D4 0.29114 -0.00069 0.00000 -0.00015 -0.00019 0.29095 D5 -0.58279 0.00103 0.00000 0.00649 0.00643 -0.57636 D6 2.90984 0.00158 0.00000 0.00938 0.00939 2.91923 D7 -0.03309 -0.00204 0.00000 0.00736 0.00755 -0.02554 D8 -2.10399 -0.00221 0.00000 -0.01217 -0.01202 -2.11602 D9 2.15247 -0.00125 0.00000 0.00048 0.00037 2.15285 D10 -2.17644 -0.00143 0.00000 -0.00409 -0.00407 -2.18051 D11 2.03584 -0.00159 0.00000 -0.02362 -0.02364 2.01220 D12 0.00912 -0.00064 0.00000 -0.01096 -0.01125 -0.00212 D13 2.07096 -0.00039 0.00000 0.00985 0.01011 2.08107 D14 0.00005 -0.00055 0.00000 -0.00969 -0.00946 -0.00941 D15 -2.02666 0.00040 0.00000 0.00297 0.00294 -2.02373 D16 -1.09412 -0.00075 0.00000 -0.01808 -0.01828 -1.11240 D17 -3.00782 -0.00100 0.00000 -0.03637 -0.03641 -3.04423 D18 0.61388 -0.00079 0.00000 -0.00827 -0.00845 0.60543 D19 1.69416 -0.00101 0.00000 -0.01859 -0.01876 1.67540 D20 -0.21955 -0.00126 0.00000 -0.03688 -0.03689 -0.25644 D21 -2.88103 -0.00105 0.00000 -0.00878 -0.00893 -2.88996 D22 -0.12507 -0.00033 0.00000 0.05517 0.05517 -0.06990 D23 1.93170 0.00071 0.00000 0.07930 0.07926 2.01096 D24 -2.33106 0.00069 0.00000 0.07732 0.07750 -2.25356 D25 2.01634 0.00021 0.00000 0.06561 0.06557 2.08191 D26 -2.21008 0.00124 0.00000 0.08974 0.08966 -2.12042 D27 -0.18966 0.00123 0.00000 0.08775 0.08790 -0.10175 D28 -2.24301 -0.00038 0.00000 0.05973 0.05967 -2.18334 D29 -0.18624 0.00066 0.00000 0.08386 0.08376 -0.10248 D30 1.83418 0.00064 0.00000 0.08188 0.08201 1.91619 D31 1.26248 -0.00375 0.00000 -0.06907 -0.06883 1.19364 D32 -1.57969 -0.00244 0.00000 -0.03113 -0.03079 -1.61048 D33 -0.43140 -0.00259 0.00000 -0.09532 -0.09516 -0.52656 D34 3.00962 -0.00127 0.00000 -0.05737 -0.05712 2.95250 D35 -3.10708 -0.00203 0.00000 -0.06477 -0.06485 3.11126 D36 0.33394 -0.00072 0.00000 -0.02683 -0.02681 0.30713 D37 -1.16215 -0.00069 0.00000 0.01239 0.01290 -1.14925 D38 0.53349 -0.00016 0.00000 0.03194 0.03227 0.56576 D39 -3.12216 0.00114 0.00000 0.04532 0.04555 -3.07661 D40 1.68019 -0.00199 0.00000 -0.02556 -0.02520 1.65499 D41 -2.90735 -0.00146 0.00000 -0.00601 -0.00583 -2.91318 D42 -0.27981 -0.00016 0.00000 0.00737 0.00745 -0.27236 Item Value Threshold Converged? Maximum Force 0.011993 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.178406 0.001800 NO RMS Displacement 0.041251 0.001200 NO Predicted change in Energy=-2.167373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607392 -2.711335 -0.065909 2 6 0 -1.364593 -1.558678 -0.115505 3 6 0 -0.855284 -0.355913 -0.571372 4 6 0 0.684610 0.088225 0.862597 5 6 0 0.551191 -0.937244 1.775493 6 6 0 0.868839 -2.236547 1.426428 7 1 0 -1.036570 -3.602816 0.351596 8 1 0 -2.244671 -1.518171 0.505439 9 1 0 -0.083454 -0.779878 2.630506 10 1 0 1.660106 -2.402212 0.719292 11 1 0 0.707974 -3.040943 2.118853 12 1 0 0.150304 -2.877842 -0.808906 13 1 0 -1.466474 0.524454 -0.500561 14 1 0 -0.134826 -0.344350 -1.367527 15 1 0 1.447554 0.000436 0.111240 16 1 0 0.413767 1.094932 1.117844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380011 0.000000 3 C 2.421767 1.383421 0.000000 4 C 3.220082 2.805032 2.150535 0.000000 5 C 2.807218 2.762658 2.797122 1.379408 0.000000 6 C 2.152150 2.797370 3.240461 2.399252 1.382366 7 H 1.073891 2.122329 3.380401 4.104554 3.413757 8 H 2.104938 1.077846 2.107312 3.359874 3.125277 9 H 3.357930 3.128646 3.320767 2.114007 1.076376 10 H 2.419431 3.249191 3.490035 2.678508 2.119289 11 H 2.571384 3.388952 4.109802 3.372005 2.137294 12 H 1.074185 2.125067 2.725391 3.446296 3.256647 13 H 3.375985 2.120870 1.074064 2.583729 3.374604 14 H 2.742288 2.134122 1.073804 2.414963 3.271195 15 H 3.407035 3.223417 2.428169 1.074396 2.110083 16 H 4.114816 3.424232 2.562985 1.073298 2.140357 6 7 8 9 10 6 C 0.000000 7 H 2.579251 0.000000 8 H 3.325391 2.414317 0.000000 9 H 2.116259 3.751113 3.119591 0.000000 10 H 1.074053 2.974678 4.009308 3.053639 0.000000 11 H 1.073491 2.546043 3.693244 2.449604 1.809228 12 H 2.433982 1.811359 3.051576 4.035549 2.200253 13 H 4.097572 4.236195 2.406230 3.663006 4.452968 14 H 3.520502 3.792904 3.055700 4.022013 3.436770 15 H 2.658707 4.383157 4.011743 3.049521 2.487494 16 H 3.376547 4.975887 3.777650 2.459733 3.733929 11 12 13 14 15 11 H 0.000000 12 H 2.984857 0.000000 13 H 4.929666 3.779506 0.000000 14 H 4.487401 2.609969 1.811004 0.000000 15 H 3.718531 3.288466 3.023318 2.193069 0.000000 16 H 4.265447 4.423202 2.545582 2.923962 1.811047 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 1.059049 1.216890 -0.201491 2 6 0 1.383653 0.022570 0.408969 3 6 0 1.087616 -1.204310 -0.157582 4 6 0 -1.062400 -1.205582 -0.204766 5 6 0 -1.378533 -0.023242 0.431550 6 6 0 -1.092567 1.193060 -0.159861 7 1 0 1.260349 2.139036 0.310728 8 1 0 1.568162 0.044120 1.470686 9 1 0 -1.550052 -0.045570 1.493938 10 1 0 -1.129985 1.267752 -1.230661 11 1 0 -1.285010 2.110890 0.362571 12 1 0 1.069802 1.282021 -1.273645 13 1 0 1.284393 -2.095975 0.407949 14 1 0 1.123690 -1.326914 -1.223754 15 1 0 -1.065997 -1.218447 -1.279079 16 1 0 -1.256261 -2.153235 0.260356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322850 3.7540333 2.3834249 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 228.7941220366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996719 0.000539 -0.001661 0.080915 Ang= 9.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602369620 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.000876202 0.000610875 0.001387291 2 6 -0.000854193 0.001241720 -0.004232262 3 6 -0.001041731 -0.001324897 0.003044020 4 6 -0.002334119 -0.000262175 -0.001427293 5 6 0.005453159 -0.001049937 0.001265835 6 6 -0.003063777 0.000070377 -0.000752510 7 1 0.000577400 -0.000476846 -0.000328176 8 1 0.001428950 0.000168759 0.000044405 9 1 -0.000042232 -0.000198597 -0.000731514 10 1 0.000359789 0.000026774 0.000543759 11 1 0.000287593 0.000723660 0.000960417 12 1 -0.000139640 0.000355307 0.000000082 13 1 0.000419772 0.000403614 -0.001232485 14 1 -0.000427431 -0.001171704 -0.000169751 15 1 0.000352799 0.001231440 0.000350980 16 1 -0.000100138 -0.000348371 0.001277203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453159 RMS 0.001426652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367384 RMS 0.000595477 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 25 26 27 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 --- -0.19036 0.00132 0.00789 0.01706 0.02108 Eigenvalues --- 0.02181 0.03016 0.03427 0.04001 0.04346 Eigenvalues --- 0.04947 0.05708 0.05755 0.06054 0.06089 Eigenvalues --- 0.06244 0.06881 0.07155 0.07492 0.07702 Eigenvalues --- 0.08185 0.09282 0.09634 0.12483 0.15513 Eigenvalues --- 0.17178 0.20645 0.30911 0.32844 0.36154 Eigenvalues --- 0.37926 0.38185 0.38242 0.38557 0.38715 Eigenvalues --- 0.38815 0.38928 0.38981 0.41430 0.43348 Eigenvalues --- 0.45041 0.533631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60269 -0.53170 -0.23998 -0.21744 0.20863 R13 D42 D17 D4 D35 1 0.19139 -0.12282 0.11468 0.11318 -0.10562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06531 0.20863 0.00054 -0.19036 2 R2 -0.57904 -0.53170 0.00131 0.00132 3 R3 0.00417 -0.00278 -0.00149 0.00789 4 R4 0.00346 -0.00325 0.00080 0.01706 5 R5 -0.06576 -0.23998 -0.00049 0.02108 6 R6 0.00000 -0.00292 -0.00032 0.02181 7 R7 0.57877 0.60269 -0.00004 0.03016 8 R8 -0.00417 0.00044 0.00020 0.03427 9 R9 -0.00347 0.00238 -0.00058 0.04001 10 R10 -0.06359 -0.21744 -0.00026 0.04346 11 R11 -0.00347 0.00312 -0.00006 0.04947 12 R12 -0.00418 0.00152 0.00011 0.05708 13 R13 0.06413 0.19139 0.00047 0.05755 14 R14 0.00000 0.00165 0.00010 0.06054 15 R15 0.00346 -0.00220 0.00014 0.06089 16 R16 0.00417 -0.00209 -0.00029 0.06244 17 A1 0.10918 0.09717 0.00026 0.06881 18 A2 -0.04573 -0.02465 0.00016 0.07155 19 A3 -0.01851 -0.04643 -0.00005 0.07492 20 A4 0.04720 -0.00839 -0.00008 0.07702 21 A5 0.00710 0.04938 -0.00010 0.08185 22 A6 -0.01776 0.00180 0.00018 0.09282 23 A7 0.00261 -0.00201 -0.00014 0.09634 24 A8 -0.01126 -0.00276 0.00009 0.12483 25 A9 0.00868 -0.00518 0.00054 0.15513 26 A10 -0.10884 -0.08119 0.00033 0.17178 27 A11 0.04470 0.04062 -0.00008 0.20645 28 A12 0.01911 0.03955 -0.00058 0.30911 29 A13 -0.04696 -0.02050 0.00155 0.32844 30 A14 -0.00736 -0.03772 0.00018 0.36154 31 A15 0.01716 -0.01211 -0.00002 0.37926 32 A16 -0.10724 -0.09108 -0.00011 0.38185 33 A17 -0.01075 -0.02639 0.00001 0.38242 34 A18 -0.04396 0.01116 -0.00026 0.38557 35 A19 0.01853 0.03137 0.00004 0.38715 36 A20 0.04326 0.03101 0.00010 0.38815 37 A21 0.01701 -0.01138 -0.00008 0.38928 38 A22 -0.00266 0.00147 -0.00017 0.38981 39 A23 0.01210 0.00351 0.00019 0.41430 40 A24 -0.00950 -0.01259 -0.00157 0.43348 41 A25 0.10701 0.10116 0.00189 0.45041 42 A26 0.01072 0.02478 -0.00396 0.53363 43 A27 0.04401 0.00582 0.000001000.00000 44 A28 -0.01990 -0.03269 0.000001000.00000 45 A29 -0.04250 -0.03140 0.000001000.00000 46 A30 -0.01694 -0.00038 0.000001000.00000 47 D1 0.05393 0.03552 0.000001000.00000 48 D2 0.05226 0.06858 0.000001000.00000 49 D3 0.16563 0.08013 0.000001000.00000 50 D4 0.16396 0.11318 0.000001000.00000 51 D5 -0.01506 -0.06769 0.000001000.00000 52 D6 -0.01674 -0.03463 0.000001000.00000 53 D7 -0.00276 -0.00447 0.000001000.00000 54 D8 -0.00101 0.00756 0.000001000.00000 55 D9 0.00954 0.00218 0.000001000.00000 56 D10 -0.01246 -0.01080 0.000001000.00000 57 D11 -0.01071 0.00122 0.000001000.00000 58 D12 -0.00016 -0.00416 0.000001000.00000 59 D13 -0.00179 -0.02279 0.000001000.00000 60 D14 -0.00003 -0.01077 0.000001000.00000 61 D15 0.01051 -0.01614 0.000001000.00000 62 D16 0.05559 0.05321 0.000001000.00000 63 D17 0.16632 0.11468 0.000001000.00000 64 D18 -0.01449 -0.02966 0.000001000.00000 65 D19 0.05347 0.02063 0.000001000.00000 66 D20 0.16419 0.08211 0.000001000.00000 67 D21 -0.01662 -0.06224 0.000001000.00000 68 D22 0.00120 0.01009 0.000001000.00000 69 D23 0.00095 0.02140 0.000001000.00000 70 D24 0.01120 0.00561 0.000001000.00000 71 D25 -0.01092 0.01489 0.000001000.00000 72 D26 -0.01117 0.02621 0.000001000.00000 73 D27 -0.00093 0.01042 0.000001000.00000 74 D28 -0.00006 -0.00823 0.000001000.00000 75 D29 -0.00031 0.00308 0.000001000.00000 76 D30 0.00994 -0.01271 0.000001000.00000 77 D31 -0.05525 -0.06809 0.000001000.00000 78 D32 -0.05327 -0.04043 0.000001000.00000 79 D33 0.01317 0.00549 0.000001000.00000 80 D34 0.01515 0.03314 0.000001000.00000 81 D35 -0.16789 -0.10562 0.000001000.00000 82 D36 -0.16591 -0.07796 0.000001000.00000 83 D37 -0.05631 -0.03337 0.000001000.00000 84 D38 0.01297 0.04510 0.000001000.00000 85 D39 -0.16791 -0.09822 0.000001000.00000 86 D40 -0.05421 -0.05797 0.000001000.00000 87 D41 0.01506 0.02050 0.000001000.00000 88 D42 -0.16581 -0.12282 0.000001000.00000 RFO step: Lambda0=1.521253665D-06 Lambda=-1.08860556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06693142 RMS(Int)= 0.00226790 Iteration 2 RMS(Cart)= 0.00268894 RMS(Int)= 0.00061688 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00061688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60784 -0.00019 0.00000 0.00223 0.00248 2.61032 R2 4.06697 0.00075 0.00000 -0.03465 -0.03433 4.03265 R3 2.02936 0.00004 0.00000 -0.00031 -0.00031 2.02905 R4 2.02991 -0.00015 0.00000 -0.00061 -0.00061 2.02931 R5 2.61429 -0.00237 0.00000 -0.01431 -0.01444 2.59984 R6 2.03683 -0.00113 0.00000 -0.00699 -0.00699 2.02985 R7 4.06392 0.00094 0.00000 -0.04569 -0.04600 4.01792 R8 2.02969 0.00001 0.00000 -0.00056 -0.00056 2.02912 R9 2.02920 -0.00017 0.00000 0.00086 0.00086 2.03005 R10 2.60670 0.00018 0.00000 0.01568 0.01566 2.62236 R11 2.03031 -0.00010 0.00000 -0.00101 -0.00101 2.02930 R12 2.02824 0.00000 0.00000 0.00178 0.00178 2.03002 R13 2.61229 -0.00161 0.00000 -0.01107 -0.01119 2.60111 R14 2.03406 -0.00059 0.00000 0.00086 0.00086 2.03491 R15 2.02967 -0.00010 0.00000 0.00014 0.00014 2.02980 R16 2.02860 0.00003 0.00000 0.00059 0.00059 2.02919 A1 1.78956 0.00038 0.00000 0.01321 0.01219 1.80175 A2 2.08067 0.00035 0.00000 0.02515 0.02527 2.10594 A3 2.08477 -0.00028 0.00000 -0.01075 -0.01056 2.07422 A4 1.75960 -0.00012 0.00000 -0.02187 -0.02119 1.73841 A5 1.60079 -0.00024 0.00000 -0.00332 -0.00336 1.59743 A6 2.00659 -0.00011 0.00000 -0.01018 -0.01037 1.99622 A7 2.13651 0.00070 0.00000 -0.02189 -0.02273 2.11378 A8 2.04733 -0.00049 0.00000 0.01046 0.01089 2.05822 A9 2.04627 -0.00043 0.00000 0.01216 0.01243 2.05871 A10 1.79615 0.00023 0.00000 -0.00103 -0.00347 1.79267 A11 2.07305 0.00012 0.00000 0.02975 0.03012 2.10318 A12 2.09519 -0.00040 0.00000 -0.03804 -0.03828 2.05691 A13 1.76626 0.00039 0.00000 -0.03050 -0.02918 1.73708 A14 1.58253 0.00006 0.00000 0.05704 0.05834 1.64087 A15 2.00628 -0.00007 0.00000 -0.00538 -0.00525 2.00103 A16 1.79107 0.00035 0.00000 0.01814 0.01562 1.80669 A17 1.59609 -0.00008 0.00000 0.00113 0.00145 1.59754 A18 1.74324 0.00068 0.00000 0.02455 0.02621 1.76946 A19 2.06095 0.00003 0.00000 0.02321 0.02320 2.08415 A20 2.11238 -0.00049 0.00000 -0.04013 -0.04011 2.07227 A21 2.00661 0.00001 0.00000 -0.00279 -0.00322 2.00339 A22 2.10529 0.00067 0.00000 0.01317 0.01197 2.11726 A23 2.06467 -0.00045 0.00000 -0.01427 -0.01379 2.05088 A24 2.06404 -0.00048 0.00000 -0.00456 -0.00416 2.05988 A25 1.79757 0.00023 0.00000 -0.00302 -0.00448 1.79309 A26 1.58557 -0.00020 0.00000 0.04244 0.04277 1.62834 A27 1.75094 0.00105 0.00000 -0.00237 -0.00164 1.74930 A28 2.07203 -0.00008 0.00000 -0.00975 -0.01002 2.06201 A29 2.10249 -0.00062 0.00000 -0.01039 -0.01018 2.09230 A30 2.00368 0.00019 0.00000 0.00372 0.00330 2.00698 D1 1.15593 -0.00063 0.00000 -0.02404 -0.02503 1.13090 D2 -1.63166 0.00018 0.00000 -0.02920 -0.02971 -1.66137 D3 3.07854 -0.00036 0.00000 -0.03083 -0.03138 3.04717 D4 0.29095 0.00045 0.00000 -0.03599 -0.03605 0.25490 D5 -0.57636 -0.00049 0.00000 -0.02471 -0.02497 -0.60134 D6 2.91923 0.00032 0.00000 -0.02986 -0.02965 2.88958 D7 -0.02554 0.00011 0.00000 0.07241 0.07223 0.04668 D8 -2.11602 0.00021 0.00000 0.07132 0.07128 -2.04474 D9 2.15285 -0.00005 0.00000 0.05891 0.05876 2.21160 D10 -2.18051 -0.00037 0.00000 0.04859 0.04855 -2.13197 D11 2.01220 -0.00026 0.00000 0.04750 0.04760 2.05980 D12 -0.00212 -0.00053 0.00000 0.03509 0.03507 0.03295 D13 2.08107 -0.00018 0.00000 0.06253 0.06235 2.14342 D14 -0.00941 -0.00008 0.00000 0.06145 0.06140 0.05200 D15 -2.02373 -0.00034 0.00000 0.04904 0.04888 -1.97485 D16 -1.11240 0.00085 0.00000 -0.06489 -0.06438 -1.17677 D17 -3.04423 0.00015 0.00000 -0.04022 -0.03946 -3.08370 D18 0.60543 0.00093 0.00000 -0.00927 -0.00966 0.59577 D19 1.67540 0.00002 0.00000 -0.06006 -0.06000 1.61540 D20 -0.25644 -0.00067 0.00000 -0.03539 -0.03508 -0.29152 D21 -2.88996 0.00011 0.00000 -0.00443 -0.00528 -2.89524 D22 -0.06990 0.00028 0.00000 0.12728 0.12727 0.05737 D23 2.01096 0.00034 0.00000 0.15443 0.15437 2.16533 D24 -2.25356 0.00042 0.00000 0.15456 0.15451 -2.09905 D25 2.08191 0.00066 0.00000 0.14717 0.14728 2.22918 D26 -2.12042 0.00072 0.00000 0.17432 0.17437 -1.94605 D27 -0.10175 0.00080 0.00000 0.17445 0.17452 0.07276 D28 -2.18334 0.00065 0.00000 0.15121 0.15099 -2.03235 D29 -0.10248 0.00071 0.00000 0.17836 0.17809 0.07561 D30 1.91619 0.00078 0.00000 0.17849 0.17823 2.09442 D31 1.19364 -0.00110 0.00000 -0.07761 -0.07804 1.11560 D32 -1.61048 -0.00012 0.00000 -0.05785 -0.05781 -1.66829 D33 -0.52656 -0.00122 0.00000 -0.09646 -0.09650 -0.62306 D34 2.95250 -0.00024 0.00000 -0.07669 -0.07627 2.87623 D35 3.11126 -0.00021 0.00000 -0.05206 -0.05311 3.05815 D36 0.30713 0.00076 0.00000 -0.03230 -0.03288 0.27426 D37 -1.14925 0.00129 0.00000 -0.01039 -0.00968 -1.15893 D38 0.56576 0.00117 0.00000 0.03497 0.03501 0.60077 D39 -3.07661 0.00010 0.00000 -0.00044 0.00016 -3.07645 D40 1.65499 0.00032 0.00000 -0.03198 -0.03181 1.62319 D41 -2.91318 0.00020 0.00000 0.01338 0.01288 -2.90030 D42 -0.27236 -0.00087 0.00000 -0.02203 -0.02197 -0.29433 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.222681 0.001800 NO RMS Displacement 0.066728 0.001200 NO Predicted change in Energy=-7.268165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641025 -2.704715 -0.034607 2 6 0 -1.371537 -1.534507 -0.105463 3 6 0 -0.812863 -0.376262 -0.594457 4 6 0 0.641045 0.101385 0.881583 5 6 0 0.562547 -0.961680 1.770080 6 6 0 0.885432 -2.242575 1.383226 7 1 0 -1.054793 -3.581408 0.427012 8 1 0 -2.247284 -1.450045 0.510757 9 1 0 -0.059481 -0.837646 2.640286 10 1 0 1.675774 -2.371603 0.667364 11 1 0 0.759298 -3.057098 2.071481 12 1 0 0.088062 -2.907234 -0.796580 13 1 0 -1.372259 0.540279 -0.596050 14 1 0 -0.091347 -0.462188 -1.385697 15 1 0 1.423821 0.117726 0.146618 16 1 0 0.305692 1.069687 1.203955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381324 0.000000 3 C 2.400970 1.375778 0.000000 4 C 3.218277 2.775048 2.126191 0.000000 5 C 2.782742 2.754355 2.797410 1.387695 0.000000 6 C 2.133985 2.794899 3.206019 2.409464 1.376446 7 H 1.073726 2.138612 3.372669 4.079886 3.358958 8 H 2.109902 1.074148 2.105249 3.299529 3.117618 9 H 3.313487 3.121898 3.353211 2.113186 1.076829 10 H 2.443621 3.253320 3.430290 2.689279 2.107876 11 H 2.553563 3.405557 4.094606 3.377255 2.126106 12 H 1.073864 2.119540 2.694131 3.489099 3.255467 13 H 3.373413 2.131998 1.073766 2.535631 3.405574 14 H 2.675167 2.104223 1.074257 2.448381 3.261288 15 H 3.501801 3.256908 2.407483 1.073861 2.131324 16 H 4.083678 3.362960 2.564414 1.074242 2.124365 6 7 8 9 10 6 C 0.000000 7 H 2.543873 0.000000 8 H 3.347120 2.443718 0.000000 9 H 2.108764 3.662985 3.113906 0.000000 10 H 1.074126 2.996229 4.032887 3.042459 0.000000 11 H 1.073803 2.504017 3.749401 2.433085 1.811457 12 H 2.414358 1.804939 3.047355 4.014600 2.225053 13 H 4.093773 4.258609 2.439689 3.754456 4.400657 14 H 3.433774 3.734124 3.036522 4.043578 3.314158 15 H 2.718471 4.461586 4.008431 3.054718 2.555664 16 H 3.367390 4.907877 3.653390 2.415433 3.742664 11 12 13 14 15 11 H 0.000000 12 H 2.949371 0.000000 13 H 4.959877 3.749413 0.000000 14 H 4.405591 2.521408 1.808098 0.000000 15 H 3.771763 3.438643 2.923726 2.231597 0.000000 16 H 4.241311 4.457063 2.517104 3.034894 1.809531 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 1.044373 1.225610 -0.155560 2 6 0 1.373991 0.016181 0.424689 3 6 0 1.089277 -1.174470 -0.203047 4 6 0 -1.035735 -1.230086 -0.159200 5 6 0 -1.380173 -0.014931 0.415654 6 6 0 -1.088509 1.178358 -0.205308 7 1 0 1.190773 2.146397 0.376988 8 1 0 1.548506 -0.002422 1.484402 9 1 0 -1.565389 -0.001264 1.476347 10 1 0 -1.126071 1.213663 -1.278196 11 1 0 -1.311312 2.106174 0.287207 12 1 0 1.095846 1.318651 -1.224147 13 1 0 1.301545 -2.109666 0.279989 14 1 0 1.143120 -1.201788 -1.275606 15 1 0 -1.083576 -1.341119 -1.226234 16 1 0 -1.212785 -2.132599 0.395885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484947 3.7947441 2.4037179 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 229.4084099483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000353 0.001887 -0.004641 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602198909 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159139 -0.000242742 0.000105726 2 6 -0.003974041 -0.008393661 -0.002090266 3 6 0.001967396 0.005233083 -0.000827751 4 6 -0.001958677 -0.001912303 0.002950772 5 6 0.003452836 0.006185753 -0.000721759 6 6 0.001601743 -0.000618271 0.002470956 7 1 -0.002353501 0.000624265 -0.001107898 8 1 -0.000178677 0.000302801 0.002287530 9 1 -0.000758534 -0.000503484 -0.001167646 10 1 -0.001221098 -0.001694494 -0.001670404 11 1 0.000527192 -0.000009746 0.000154300 12 1 0.000777719 0.000377528 -0.000101594 13 1 -0.001364407 -0.000874289 -0.000566969 14 1 0.002219546 0.001671312 0.000959843 15 1 0.000358031 -0.000680509 0.000049262 16 1 0.000745333 0.000534757 -0.000724103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393661 RMS 0.002213018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006475022 RMS 0.001258124 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19026 -0.00037 0.00554 0.01412 0.02028 Eigenvalues --- 0.02149 0.03035 0.03642 0.04309 0.04789 Eigenvalues --- 0.04961 0.05708 0.05881 0.06087 0.06100 Eigenvalues --- 0.06315 0.06954 0.07353 0.07485 0.07686 Eigenvalues --- 0.08181 0.09539 0.09729 0.12445 0.15642 Eigenvalues --- 0.17211 0.20661 0.30872 0.31981 0.36160 Eigenvalues --- 0.37926 0.38185 0.38243 0.38565 0.38714 Eigenvalues --- 0.38817 0.38931 0.38982 0.41453 0.42889 Eigenvalues --- 0.45468 0.523181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60395 -0.53131 -0.23907 -0.21861 0.20665 R13 D42 D17 D4 A25 1 0.19270 -0.11994 0.11665 0.11396 0.10469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.20665 -0.00162 -0.19026 2 R2 -0.57989 -0.53131 0.00053 -0.00037 3 R3 0.00415 -0.00277 -0.00143 0.00554 4 R4 0.00344 -0.00326 0.00102 0.01412 5 R5 -0.06404 -0.23907 -0.00017 0.02028 6 R6 -0.00001 -0.00334 0.00006 0.02149 7 R7 0.57748 0.60395 0.00000 0.03035 8 R8 -0.00419 0.00042 0.00007 0.03642 9 R9 -0.00349 0.00230 -0.00020 0.04309 10 R10 -0.06558 -0.21861 0.00264 0.04789 11 R11 -0.00349 0.00310 -0.00041 0.04961 12 R12 -0.00420 0.00154 -0.00022 0.05708 13 R13 0.06462 0.19270 0.00132 0.05881 14 R14 0.00000 0.00163 -0.00008 0.06087 15 R15 0.00344 -0.00226 0.00084 0.06100 16 R16 0.00414 -0.00208 0.00092 0.06315 17 A1 0.10825 0.09311 -0.00115 0.06954 18 A2 -0.04241 -0.01964 -0.00203 0.07353 19 A3 -0.02047 -0.04845 -0.00032 0.07485 20 A4 0.04361 -0.01229 -0.00031 0.07686 21 A5 0.00927 0.05332 0.00041 0.08181 22 A6 -0.01705 0.00218 -0.00169 0.09539 23 A7 -0.00223 -0.00636 0.00245 0.09729 24 A8 -0.00966 -0.00141 0.00012 0.12445 25 A9 0.01170 -0.00201 0.00196 0.15642 26 A10 -0.10677 -0.07995 0.00151 0.17211 27 A11 0.04407 0.03989 -0.00198 0.20661 28 A12 0.02249 0.04263 0.00006 0.30872 29 A13 -0.04534 -0.01882 0.00568 0.31981 30 A14 -0.01121 -0.04130 -0.00090 0.36160 31 A15 0.01940 -0.01045 -0.00003 0.37926 32 A16 -0.10756 -0.09293 0.00024 0.38185 33 A17 -0.00970 -0.02365 -0.00007 0.38243 34 A18 -0.04668 0.00899 0.00073 0.38565 35 A19 0.02155 0.03319 -0.00010 0.38714 36 A20 0.04607 0.03314 -0.00033 0.38817 37 A21 0.01877 -0.00982 0.00046 0.38931 38 A22 0.00198 0.00601 0.00059 0.38982 39 A23 0.00903 0.00015 0.00239 0.41453 40 A24 -0.01132 -0.01392 -0.00230 0.42889 41 A25 0.10979 0.10469 -0.00723 0.45468 42 A26 0.00854 0.02337 0.00064 0.52318 43 A27 0.04592 0.00738 0.000001000.00000 44 A28 -0.02119 -0.03409 0.000001000.00000 45 A29 -0.04575 -0.03522 0.000001000.00000 46 A30 -0.01927 -0.00154 0.000001000.00000 47 D1 0.05450 0.04010 0.000001000.00000 48 D2 0.05282 0.07188 0.000001000.00000 49 D3 0.16679 0.08217 0.000001000.00000 50 D4 0.16511 0.11396 0.000001000.00000 51 D5 -0.01436 -0.06286 0.000001000.00000 52 D6 -0.01603 -0.03108 0.000001000.00000 53 D7 0.00248 -0.00362 0.000001000.00000 54 D8 0.00056 0.00459 0.000001000.00000 55 D9 0.01140 -0.00032 0.000001000.00000 56 D10 -0.00887 -0.01164 0.000001000.00000 57 D11 -0.01078 -0.00343 0.000001000.00000 58 D12 0.00005 -0.00833 0.000001000.00000 59 D13 0.00195 -0.02315 0.000001000.00000 60 D14 0.00004 -0.01494 0.000001000.00000 61 D15 0.01087 -0.01985 0.000001000.00000 62 D16 0.05662 0.05481 0.000001000.00000 63 D17 0.16841 0.11665 0.000001000.00000 64 D18 -0.01152 -0.02634 0.000001000.00000 65 D19 0.05417 0.02314 0.000001000.00000 66 D20 0.16596 0.08498 0.000001000.00000 67 D21 -0.01397 -0.05801 0.000001000.00000 68 D22 -0.00242 0.00427 0.000001000.00000 69 D23 -0.00155 0.01570 0.000001000.00000 70 D24 0.00955 0.00116 0.000001000.00000 71 D25 -0.01042 0.01164 0.000001000.00000 72 D26 -0.00955 0.02307 0.000001000.00000 73 D27 0.00155 0.00853 0.000001000.00000 74 D28 -0.00020 -0.01119 0.000001000.00000 75 D29 0.00067 0.00024 0.000001000.00000 76 D30 0.01177 -0.01430 0.000001000.00000 77 D31 -0.05805 -0.06545 0.000001000.00000 78 D32 -0.05484 -0.03829 0.000001000.00000 79 D33 0.01212 0.00852 0.000001000.00000 80 D34 0.01534 0.03567 0.000001000.00000 81 D35 -0.16730 -0.10211 0.000001000.00000 82 D36 -0.16408 -0.07495 0.000001000.00000 83 D37 -0.05268 -0.02958 0.000001000.00000 84 D38 0.01491 0.04825 0.000001000.00000 85 D39 -0.16504 -0.09545 0.000001000.00000 86 D40 -0.05189 -0.05407 0.000001000.00000 87 D41 0.01570 0.02376 0.000001000.00000 88 D42 -0.16424 -0.11994 0.000001000.00000 RFO step: Lambda0=1.378221599D-05 Lambda=-1.33456147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.09091794 RMS(Int)= 0.01439675 Iteration 2 RMS(Cart)= 0.01246875 RMS(Int)= 0.00202669 Iteration 3 RMS(Cart)= 0.00016937 RMS(Int)= 0.00201963 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00201963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00131 0.00000 0.01503 0.01363 2.62395 R2 4.03265 0.00264 0.00000 -0.13943 -0.14031 3.89233 R3 2.02905 -0.00008 0.00000 0.00325 0.00325 2.03230 R4 2.02931 0.00053 0.00000 0.00256 0.00256 2.03187 R5 2.59984 0.00648 0.00000 0.03682 0.03606 2.63591 R6 2.02985 0.00148 0.00000 0.01910 0.01910 2.04895 R7 4.01792 0.00048 0.00000 -0.12835 -0.12745 3.89047 R8 2.02912 -0.00003 0.00000 0.00228 0.00228 2.03141 R9 2.03005 0.00065 0.00000 0.00451 0.00451 2.03456 R10 2.62236 -0.00295 0.00000 -0.01109 -0.00978 2.61258 R11 2.02930 0.00022 0.00000 0.00354 0.00354 2.03284 R12 2.03002 0.00003 0.00000 0.00146 0.00146 2.03148 R13 2.60111 0.00312 0.00000 0.02313 0.02397 2.62507 R14 2.03491 -0.00056 0.00000 -0.00146 -0.00146 2.03345 R15 2.02980 0.00042 0.00000 0.00494 0.00494 2.03474 R16 2.02919 0.00004 0.00000 -0.00032 -0.00032 2.02888 A1 1.80175 0.00013 0.00000 0.05005 0.04235 1.84410 A2 2.10594 -0.00205 0.00000 -0.08888 -0.09204 2.01390 A3 2.07422 0.00089 0.00000 0.02911 0.02784 2.10205 A4 1.73841 0.00266 0.00000 0.10732 0.11347 1.85187 A5 1.59743 -0.00157 0.00000 -0.02219 -0.01955 1.57788 A6 1.99622 0.00063 0.00000 -0.00427 -0.00721 1.98901 A7 2.11378 0.00030 0.00000 0.02913 0.02106 2.13483 A8 2.05822 -0.00026 0.00000 -0.02563 -0.02562 2.03260 A9 2.05871 -0.00036 0.00000 -0.04152 -0.04083 2.01787 A10 1.79267 0.00074 0.00000 0.04626 0.04240 1.83508 A11 2.10318 -0.00079 0.00000 -0.04032 -0.03992 2.06326 A12 2.05691 0.00097 0.00000 0.03605 0.03567 2.09258 A13 1.73708 0.00108 0.00000 0.01364 0.01653 1.75361 A14 1.64087 -0.00230 0.00000 -0.01286 -0.01337 1.62750 A15 2.00103 0.00003 0.00000 -0.02045 -0.02077 1.98027 A16 1.80669 0.00057 0.00000 0.02934 0.02817 1.83486 A17 1.59754 -0.00079 0.00000 0.02368 0.02412 1.62166 A18 1.76946 0.00047 0.00000 0.03916 0.03943 1.80889 A19 2.08415 -0.00018 0.00000 -0.03364 -0.03438 2.04977 A20 2.07227 0.00009 0.00000 0.00818 0.00596 2.07823 A21 2.00339 -0.00007 0.00000 -0.02421 -0.02582 1.97757 A22 2.11726 0.00158 0.00000 -0.04354 -0.04529 2.07197 A23 2.05088 -0.00046 0.00000 0.01508 0.01172 2.06259 A24 2.05988 -0.00133 0.00000 -0.01025 -0.01297 2.04691 A25 1.79309 0.00048 0.00000 0.02606 0.02133 1.81442 A26 1.62834 -0.00186 0.00000 0.01420 0.01568 1.64402 A27 1.74930 0.00027 0.00000 -0.02223 -0.02046 1.72884 A28 2.06201 0.00078 0.00000 -0.03162 -0.03118 2.03084 A29 2.09230 0.00005 0.00000 0.03591 0.03654 2.12884 A30 2.00698 -0.00030 0.00000 -0.01573 -0.01603 1.99095 D1 1.13090 -0.00238 0.00000 -0.22030 -0.21959 0.91131 D2 -1.66137 -0.00128 0.00000 -0.08952 -0.08734 -1.74871 D3 3.04717 0.00009 0.00000 -0.09140 -0.09615 2.95102 D4 0.25490 0.00119 0.00000 0.03938 0.03609 0.29100 D5 -0.60134 -0.00089 0.00000 -0.23334 -0.23227 -0.83361 D6 2.88958 0.00021 0.00000 -0.10255 -0.10003 2.78956 D7 0.04668 -0.00089 0.00000 0.19286 0.19483 0.24151 D8 -2.04474 -0.00125 0.00000 0.21658 0.21826 -1.82647 D9 2.21160 -0.00056 0.00000 0.23289 0.23441 2.44602 D10 -2.13197 0.00023 0.00000 0.22802 0.22701 -1.90495 D11 2.05980 -0.00013 0.00000 0.25174 0.25045 2.31025 D12 0.03295 0.00056 0.00000 0.26804 0.26660 0.29955 D13 2.14342 -0.00039 0.00000 0.22515 0.22530 2.36872 D14 0.05200 -0.00075 0.00000 0.24887 0.24874 0.30073 D15 -1.97485 -0.00006 0.00000 0.26518 0.26489 -1.70996 D16 -1.17677 0.00123 0.00000 0.09004 0.09116 -1.08561 D17 -3.08370 -0.00028 0.00000 0.05850 0.06016 -3.02353 D18 0.59577 -0.00072 0.00000 0.11413 0.11461 0.71038 D19 1.61540 0.00015 0.00000 -0.03771 -0.03725 1.57815 D20 -0.29152 -0.00136 0.00000 -0.06924 -0.06824 -0.35977 D21 -2.89524 -0.00180 0.00000 -0.01361 -0.01380 -2.90904 D22 0.05737 -0.00001 0.00000 0.06114 0.06036 0.11774 D23 2.16533 -0.00034 0.00000 0.03816 0.03736 2.20269 D24 -2.09905 -0.00053 0.00000 0.02382 0.02281 -2.07623 D25 2.22918 -0.00018 0.00000 0.03922 0.03948 2.26866 D26 -1.94605 -0.00051 0.00000 0.01624 0.01648 -1.92957 D27 0.07276 -0.00070 0.00000 0.00191 0.00193 0.07469 D28 -2.03235 -0.00049 0.00000 0.01757 0.01768 -2.01467 D29 0.07561 -0.00081 0.00000 -0.00541 -0.00532 0.07029 D30 2.09442 -0.00101 0.00000 -0.01974 -0.01987 2.07455 D31 1.11560 -0.00158 0.00000 -0.06942 -0.07116 1.04444 D32 -1.66829 -0.00063 0.00000 0.05310 0.05259 -1.61571 D33 -0.62306 -0.00092 0.00000 -0.10432 -0.10440 -0.72746 D34 2.87623 0.00004 0.00000 0.01820 0.01934 2.89557 D35 3.05815 -0.00057 0.00000 0.00279 0.00144 3.05959 D36 0.27426 0.00038 0.00000 0.12530 0.12518 0.39944 D37 -1.15893 0.00076 0.00000 -0.06250 -0.06171 -1.22064 D38 0.60077 -0.00090 0.00000 -0.04090 -0.04181 0.55896 D39 -3.07645 0.00008 0.00000 -0.06913 -0.06865 3.13809 D40 1.62319 -0.00002 0.00000 -0.18067 -0.17940 1.44379 D41 -2.90030 -0.00168 0.00000 -0.15908 -0.15949 -3.05979 D42 -0.29433 -0.00071 0.00000 -0.18730 -0.18633 -0.48066 Item Value Threshold Converged? Maximum Force 0.006475 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.339238 0.001800 NO RMS Displacement 0.099280 0.001200 NO Predicted change in Energy=-1.211537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652632 -2.727882 0.060345 2 6 0 -1.359958 -1.552269 -0.153326 3 6 0 -0.742835 -0.379136 -0.587556 4 6 0 0.592176 0.109224 0.901639 5 6 0 0.562073 -0.959633 1.777994 6 6 0 0.907126 -2.219688 1.305896 7 1 0 -1.195383 -3.507371 0.564726 8 1 0 -2.262280 -1.418051 0.432687 9 1 0 -0.116677 -0.914168 2.611736 10 1 0 1.646200 -2.251189 0.523498 11 1 0 0.904847 -3.085123 1.941276 12 1 0 0.042944 -3.086751 -0.676870 13 1 0 -1.330516 0.520163 -0.625800 14 1 0 0.022525 -0.423500 -1.343476 15 1 0 1.419820 0.165667 0.216788 16 1 0 0.253652 1.071823 1.239953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388535 0.000000 3 C 2.438139 1.394861 0.000000 4 C 3.210373 2.772063 2.058749 0.000000 5 C 2.748187 2.788443 2.763257 1.382520 0.000000 6 C 2.059734 2.777489 3.113705 2.384627 1.389128 7 H 1.075445 2.089284 3.364284 4.048288 3.324400 8 H 2.108379 1.084256 2.104508 3.271147 3.161798 9 H 3.175910 3.098143 3.303604 2.115239 1.076055 10 H 2.392985 3.159677 3.232106 2.612567 2.101716 11 H 2.468049 3.444755 4.053666 3.373790 2.159135 12 H 1.075220 2.144030 2.820746 3.606605 3.289450 13 H 3.388233 2.125812 1.074975 2.489716 3.398517 14 H 2.781498 2.145189 1.076642 2.376728 3.212807 15 H 3.562605 3.288685 2.370834 1.075732 2.106987 16 H 4.080513 3.380950 2.537332 1.075012 2.124012 6 7 8 9 10 6 C 0.000000 7 H 2.574491 0.000000 8 H 3.383822 2.349673 0.000000 9 H 2.111344 3.475422 3.099317 0.000000 10 H 1.076740 3.107134 3.997322 3.042384 0.000000 11 H 1.073635 2.546399 3.884027 2.491199 1.804202 12 H 2.330229 1.803312 3.054462 3.944683 2.170132 13 H 4.030543 4.201981 2.396926 3.743307 4.226360 14 H 3.320840 3.825546 3.060102 3.987961 3.076095 15 H 2.671877 4.522339 4.014055 3.043458 2.446734 16 H 3.356400 4.850222 3.630574 2.441944 3.673541 11 12 13 14 15 11 H 0.000000 12 H 2.756368 0.000000 13 H 4.958308 3.859901 0.000000 14 H 4.318834 2.745486 1.798966 0.000000 15 H 3.715735 3.643163 2.898270 2.175770 0.000000 16 H 4.265690 4.583923 2.508974 2.993912 1.796644 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 1.249661 1.013667 -0.095409 2 6 0 1.380359 -0.288961 0.367309 3 6 0 0.752199 -1.367853 -0.254820 4 6 0 -1.263763 -0.983624 -0.091381 5 6 0 -1.346437 0.289400 0.441475 6 6 0 -0.776665 1.344657 -0.259574 7 1 0 1.624174 1.776763 0.563383 8 1 0 1.575760 -0.407842 1.427167 9 1 0 -1.418184 0.389104 1.510495 10 1 0 -0.782918 1.264040 -1.333274 11 1 0 -0.812975 2.354200 0.104012 12 1 0 1.378361 1.236380 -1.139408 13 1 0 0.806782 -2.330638 0.220194 14 1 0 0.717152 -1.421502 -1.329554 15 1 0 -1.425611 -1.089619 -1.149573 16 1 0 -1.634662 -1.814595 0.480960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508077 3.8870082 2.4388702 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 230.2407356629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993967 0.000516 -0.007386 0.109426 Ang= 12.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.598710489 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007299070 -0.001504200 -0.007944912 2 6 0.004385989 0.011788694 0.005360866 3 6 -0.007517006 -0.004056740 -0.003591689 4 6 0.006328026 0.006871884 0.002154165 5 6 -0.003844771 -0.012119965 -0.003337327 6 6 0.002251176 0.003093901 0.004131976 7 1 0.004275908 -0.003087192 0.001242814 8 1 0.003905130 -0.001228126 -0.002963541 9 1 0.003282597 0.001482540 0.002720510 10 1 0.000358080 -0.001533770 0.001347841 11 1 -0.001421858 0.001468009 0.002456319 12 1 -0.000101474 0.002123843 -0.000352948 13 1 -0.000525837 -0.000075507 -0.001017446 14 1 -0.000536499 -0.002624760 0.001559470 15 1 -0.001048485 -0.000259728 -0.000822893 16 1 -0.002491905 -0.000338882 -0.000943207 ------------------------------------------------------------------- Cartesian Forces: Max 0.012119965 RMS 0.004088394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008316710 RMS 0.001889869 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18965 0.00182 0.01007 0.01526 0.02065 Eigenvalues --- 0.02141 0.03013 0.03685 0.04308 0.04792 Eigenvalues --- 0.04942 0.05703 0.05881 0.06038 0.06103 Eigenvalues --- 0.06291 0.06911 0.07354 0.07464 0.07659 Eigenvalues --- 0.08138 0.09387 0.09737 0.11788 0.15501 Eigenvalues --- 0.16842 0.20406 0.30659 0.31607 0.36172 Eigenvalues --- 0.37924 0.38185 0.38238 0.38566 0.38713 Eigenvalues --- 0.38817 0.38931 0.38983 0.41367 0.42531 Eigenvalues --- 0.45929 0.521881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60679 -0.53380 -0.24101 -0.21579 0.20784 R13 D42 D17 D4 D35 1 0.19016 -0.12077 0.11172 0.10826 -0.10159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06727 0.20784 0.00012 -0.18965 2 R2 -0.58001 -0.53380 -0.00173 0.00182 3 R3 0.00418 -0.00279 0.00483 0.01007 4 R4 0.00347 -0.00324 0.00590 0.01526 5 R5 -0.06598 -0.24101 0.00214 0.02065 6 R6 0.00000 -0.00337 0.00133 0.02141 7 R7 0.58100 0.60679 0.00091 0.03013 8 R8 -0.00417 0.00044 -0.00324 0.03685 9 R9 -0.00347 0.00233 -0.00130 0.04308 10 R10 -0.06310 -0.21579 -0.00148 0.04792 11 R11 -0.00347 0.00308 0.00023 0.04942 12 R12 -0.00418 0.00154 -0.00051 0.05703 13 R13 0.06043 0.19016 -0.00142 0.05881 14 R14 0.00000 0.00165 -0.00059 0.06038 15 R15 0.00347 -0.00221 0.00299 0.06103 16 R16 0.00418 -0.00209 -0.00078 0.06291 17 A1 0.10894 0.09298 0.00082 0.06911 18 A2 -0.05560 -0.02878 -0.00189 0.07354 19 A3 -0.02573 -0.05272 -0.00009 0.07464 20 A4 0.05160 -0.00608 -0.00007 0.07659 21 A5 0.00623 0.04935 -0.00119 0.08138 22 A6 -0.02261 -0.00493 0.00151 0.09387 23 A7 -0.00949 -0.01540 0.00294 0.09737 24 A8 -0.00209 0.00379 -0.00054 0.11788 25 A9 0.01141 -0.00241 0.00330 0.15501 26 A10 -0.11054 -0.08090 -0.00385 0.16842 27 A11 0.05303 0.04671 0.00176 0.20406 28 A12 0.02119 0.04181 -0.00066 0.30659 29 A13 -0.05152 -0.02499 -0.00114 0.31607 30 A14 -0.00244 -0.03528 0.00255 0.36172 31 A15 0.02025 -0.00919 0.00001 0.37924 32 A16 -0.10398 -0.08541 -0.00066 0.38185 33 A17 -0.01485 -0.02967 0.00000 0.38238 34 A18 -0.04531 0.00747 -0.00150 0.38566 35 A19 0.03073 0.04077 -0.00008 0.38713 36 A20 0.04867 0.03232 0.00031 0.38817 37 A21 0.02387 -0.00610 -0.00027 0.38931 38 A22 0.01003 0.01293 -0.00079 0.38983 39 A23 0.00479 -0.00506 -0.00017 0.41367 40 A24 -0.01458 -0.01827 -0.00284 0.42531 41 A25 0.10704 0.10156 0.01171 0.45929 42 A26 0.01202 0.02687 -0.00410 0.52188 43 A27 0.04367 0.00609 0.000001000.00000 44 A28 -0.02311 -0.03624 0.000001000.00000 45 A29 -0.04648 -0.03472 0.000001000.00000 46 A30 -0.02002 -0.00232 0.000001000.00000 47 D1 0.05423 0.03649 0.000001000.00000 48 D2 0.05141 0.06908 0.000001000.00000 49 D3 0.16070 0.07567 0.000001000.00000 50 D4 0.15788 0.10826 0.000001000.00000 51 D5 -0.01377 -0.06348 0.000001000.00000 52 D6 -0.01659 -0.03089 0.000001000.00000 53 D7 0.00697 -0.00110 0.000001000.00000 54 D8 0.00406 0.00623 0.000001000.00000 55 D9 0.01522 0.00199 0.000001000.00000 56 D10 -0.01253 -0.01334 0.000001000.00000 57 D11 -0.01544 -0.00601 0.000001000.00000 58 D12 -0.00427 -0.01025 0.000001000.00000 59 D13 0.00183 -0.02319 0.000001000.00000 60 D14 -0.00108 -0.01587 0.000001000.00000 61 D15 0.01008 -0.02010 0.000001000.00000 62 D16 0.04898 0.04902 0.000001000.00000 63 D17 0.16153 0.11172 0.000001000.00000 64 D18 -0.01739 -0.02977 0.000001000.00000 65 D19 0.04841 0.01830 0.000001000.00000 66 D20 0.16096 0.08100 0.000001000.00000 67 D21 -0.01796 -0.06049 0.000001000.00000 68 D22 -0.01033 -0.00243 0.000001000.00000 69 D23 -0.00484 0.01257 0.000001000.00000 70 D24 0.00809 -0.00117 0.000001000.00000 71 D25 -0.01842 0.00607 0.000001000.00000 72 D26 -0.01293 0.02107 0.000001000.00000 73 D27 0.00001 0.00734 0.000001000.00000 74 D28 -0.00575 -0.01513 0.000001000.00000 75 D29 -0.00026 -0.00013 0.000001000.00000 76 D30 0.01268 -0.01387 0.000001000.00000 77 D31 -0.05823 -0.06575 0.000001000.00000 78 D32 -0.05474 -0.03776 0.000001000.00000 79 D33 0.00854 0.00396 0.000001000.00000 80 D34 0.01203 0.03196 0.000001000.00000 81 D35 -0.16598 -0.10159 0.000001000.00000 82 D36 -0.16250 -0.07359 0.000001000.00000 83 D37 -0.05365 -0.02905 0.000001000.00000 84 D38 0.01200 0.04624 0.000001000.00000 85 D39 -0.16751 -0.09653 0.000001000.00000 86 D40 -0.05189 -0.05328 0.000001000.00000 87 D41 0.01376 0.02200 0.000001000.00000 88 D42 -0.16575 -0.12077 0.000001000.00000 RFO step: Lambda0=7.138138726D-08 Lambda=-5.16647567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04776105 RMS(Int)= 0.00167371 Iteration 2 RMS(Cart)= 0.00181910 RMS(Int)= 0.00071464 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00071463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00185 0.00000 -0.00818 -0.00847 2.61548 R2 3.89233 0.00342 0.00000 0.11948 0.11921 4.01155 R3 2.03230 0.00066 0.00000 -0.00136 -0.00136 2.03093 R4 2.03187 -0.00053 0.00000 -0.00172 -0.00172 2.03015 R5 2.63591 -0.00832 0.00000 -0.02430 -0.02445 2.61145 R6 2.04895 -0.00500 0.00000 -0.01451 -0.01451 2.03444 R7 3.89047 0.00357 0.00000 0.11736 0.11763 4.00810 R8 2.03141 0.00026 0.00000 -0.00149 -0.00149 2.02992 R9 2.03456 -0.00137 0.00000 -0.00379 -0.00379 2.03077 R10 2.61258 0.00636 0.00000 0.00500 0.00529 2.61788 R11 2.03284 -0.00030 0.00000 -0.00243 -0.00243 2.03041 R12 2.03148 0.00018 0.00000 -0.00134 -0.00134 2.03014 R13 2.62507 -0.00497 0.00000 -0.01517 -0.01503 2.61004 R14 2.03345 0.00010 0.00000 0.00032 0.00032 2.03377 R15 2.03474 -0.00069 0.00000 -0.00355 -0.00355 2.03120 R16 2.02888 0.00027 0.00000 0.00010 0.00010 2.02897 A1 1.84410 -0.00053 0.00000 -0.03043 -0.03181 1.81229 A2 2.01390 0.00324 0.00000 0.05520 0.05354 2.06744 A3 2.10205 -0.00106 0.00000 -0.00752 -0.00841 2.09364 A4 1.85187 -0.00378 0.00000 -0.07182 -0.07013 1.78174 A5 1.57788 0.00148 0.00000 0.00990 0.01051 1.58838 A6 1.98901 -0.00070 0.00000 0.00617 0.00495 1.99397 A7 2.13483 0.00263 0.00000 0.00733 0.00441 2.13924 A8 2.03260 -0.00149 0.00000 0.00757 0.00718 2.03978 A9 2.01787 -0.00030 0.00000 0.02100 0.02076 2.03864 A10 1.83508 -0.00135 0.00000 -0.03330 -0.03405 1.80103 A11 2.06326 0.00040 0.00000 0.02018 0.02032 2.08358 A12 2.09258 -0.00126 0.00000 -0.01318 -0.01409 2.07848 A13 1.75361 0.00105 0.00000 -0.00019 0.00032 1.75392 A14 1.62750 0.00075 0.00000 -0.01027 -0.01059 1.61691 A15 1.98027 0.00066 0.00000 0.01840 0.01822 1.99849 A16 1.83486 -0.00040 0.00000 -0.02023 -0.02014 1.81472 A17 1.62166 -0.00050 0.00000 -0.02869 -0.02854 1.59312 A18 1.80889 -0.00150 0.00000 -0.03163 -0.03149 1.77739 A19 2.04977 0.00020 0.00000 0.01964 0.01891 2.06868 A20 2.07823 0.00090 0.00000 0.01001 0.00853 2.08676 A21 1.97757 0.00036 0.00000 0.02058 0.01928 1.99685 A22 2.07197 0.00080 0.00000 0.02981 0.02933 2.10129 A23 2.06259 -0.00098 0.00000 -0.00434 -0.00649 2.05611 A24 2.04691 0.00084 0.00000 0.01506 0.01328 2.06020 A25 1.81442 -0.00110 0.00000 -0.01427 -0.01525 1.79916 A26 1.64402 -0.00048 0.00000 -0.02601 -0.02565 1.61837 A27 1.72884 0.00227 0.00000 0.01605 0.01655 1.74538 A28 2.03084 0.00053 0.00000 0.01974 0.01975 2.05059 A29 2.12884 -0.00115 0.00000 -0.01622 -0.01629 2.11255 A30 1.99095 0.00029 0.00000 0.00986 0.00985 2.00080 D1 0.91131 0.00308 0.00000 0.12669 0.12695 1.03827 D2 -1.74871 0.00130 0.00000 0.03834 0.03897 -1.70974 D3 2.95102 -0.00016 0.00000 0.04787 0.04650 2.99751 D4 0.29100 -0.00194 0.00000 -0.04048 -0.04148 0.24951 D5 -0.83361 0.00202 0.00000 0.13715 0.13749 -0.69612 D6 2.78956 0.00025 0.00000 0.04881 0.04951 2.83907 D7 0.24151 0.00000 0.00000 -0.09317 -0.09196 0.14956 D8 -1.82647 -0.00016 0.00000 -0.10245 -0.10170 -1.92818 D9 2.44602 -0.00071 0.00000 -0.10958 -0.10872 2.33730 D10 -1.90495 -0.00152 0.00000 -0.10396 -0.10415 -2.00910 D11 2.31025 -0.00168 0.00000 -0.11325 -0.11390 2.19635 D12 0.29955 -0.00224 0.00000 -0.12038 -0.12091 0.17864 D13 2.36872 -0.00072 0.00000 -0.10334 -0.10306 2.26566 D14 0.30073 -0.00088 0.00000 -0.11263 -0.11281 0.18792 D15 -1.70996 -0.00144 0.00000 -0.11976 -0.11982 -1.82978 D16 -1.08561 -0.00079 0.00000 -0.06707 -0.06727 -1.15288 D17 -3.02353 -0.00138 0.00000 -0.05423 -0.05411 -3.07764 D18 0.71038 -0.00127 0.00000 -0.10674 -0.10684 0.60355 D19 1.57815 0.00066 0.00000 0.01721 0.01721 1.59536 D20 -0.35977 0.00007 0.00000 0.03005 0.03037 -0.32940 D21 -2.90904 0.00018 0.00000 -0.02247 -0.02236 -2.93139 D22 0.11774 -0.00021 0.00000 -0.02381 -0.02420 0.09353 D23 2.20269 -0.00026 0.00000 -0.01705 -0.01728 2.18541 D24 -2.07623 -0.00029 0.00000 -0.00927 -0.00952 -2.08576 D25 2.26866 0.00017 0.00000 -0.01477 -0.01491 2.25375 D26 -1.92957 0.00012 0.00000 -0.00801 -0.00799 -1.93756 D27 0.07469 0.00009 0.00000 -0.00023 -0.00023 0.07446 D28 -2.01467 0.00117 0.00000 0.00176 0.00143 -2.01324 D29 0.07029 0.00113 0.00000 0.00851 0.00835 0.07864 D30 2.07455 0.00110 0.00000 0.01630 0.01611 2.09066 D31 1.04444 0.00104 0.00000 0.04261 0.04217 1.08662 D32 -1.61571 -0.00066 0.00000 -0.05093 -0.05083 -1.66654 D33 -0.72746 0.00180 0.00000 0.08108 0.08111 -0.64635 D34 2.89557 0.00010 0.00000 -0.01246 -0.01189 2.88368 D35 3.05959 -0.00066 0.00000 -0.00715 -0.00784 3.05175 D36 0.39944 -0.00236 0.00000 -0.10069 -0.10084 0.29859 D37 -1.22064 0.00145 0.00000 0.01898 0.01909 -1.20155 D38 0.55896 0.00046 0.00000 -0.01240 -0.01281 0.54615 D39 3.13809 -0.00005 0.00000 0.01730 0.01730 -3.12779 D40 1.44379 0.00263 0.00000 0.10633 0.10693 1.55072 D41 -3.05979 0.00165 0.00000 0.07494 0.07502 -2.98477 D42 -0.48066 0.00113 0.00000 0.10465 0.10514 -0.37552 Item Value Threshold Converged? Maximum Force 0.008317 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.144442 0.001800 NO RMS Displacement 0.048145 0.001200 NO Predicted change in Energy=-3.280131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658843 -2.721912 0.002443 2 6 0 -1.363864 -1.538508 -0.132126 3 6 0 -0.783780 -0.376582 -0.604497 4 6 0 0.622154 0.111535 0.906701 5 6 0 0.562224 -0.962923 1.779088 6 6 0 0.905140 -2.230551 1.351100 7 1 0 -1.134138 -3.547381 0.500164 8 1 0 -2.250080 -1.429002 0.469246 9 1 0 -0.077497 -0.875437 2.640115 10 1 0 1.657692 -2.309837 0.587745 11 1 0 0.850452 -3.072686 2.014891 12 1 0 0.053476 -3.010316 -0.748267 13 1 0 -1.362707 0.527815 -0.632566 14 1 0 -0.022957 -0.442433 -1.360578 15 1 0 1.419770 0.144744 0.187576 16 1 0 0.274041 1.075592 1.228475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384054 0.000000 3 C 2.425811 1.381921 0.000000 4 C 3.238373 2.783176 2.120997 0.000000 5 C 2.782358 2.773779 2.799465 1.385320 0.000000 6 C 2.122818 2.797725 3.180254 2.400612 1.381176 7 H 1.074724 2.118522 3.375944 4.078909 3.345552 8 H 2.102749 1.076577 2.100130 3.288517 3.137191 9 H 3.271811 3.127254 3.357856 2.113847 1.076226 10 H 2.424607 3.200463 3.334622 2.652756 2.105594 11 H 2.539875 3.444790 4.098889 3.379271 2.142377 12 H 1.074309 2.134174 2.767350 3.578864 3.292137 13 H 3.385171 2.126060 1.074186 2.546037 3.426913 14 H 2.730970 2.123325 1.074639 2.421488 3.235870 15 H 3.545789 3.268664 2.398915 1.074446 2.120195 16 H 4.098105 3.371570 2.566628 1.074303 2.131142 6 7 8 9 10 6 C 0.000000 7 H 2.572312 0.000000 8 H 3.372767 2.394538 0.000000 9 H 2.112692 3.582620 3.120772 0.000000 10 H 1.074864 3.055078 4.007567 3.046409 0.000000 11 H 1.073686 2.541325 3.834581 2.465745 1.808403 12 H 2.395978 1.804839 3.047828 4.006993 2.202069 13 H 4.084929 4.235864 2.414654 3.785673 4.320213 14 H 3.378155 3.786527 3.046580 4.024427 3.179267 15 H 2.694561 4.500216 4.002975 3.049185 2.498342 16 H 3.368071 4.887257 3.636015 2.433684 3.712971 11 12 13 14 15 11 H 0.000000 12 H 2.876474 0.000000 13 H 4.987054 3.812785 0.000000 14 H 4.367478 2.640982 1.807295 0.000000 15 H 3.743670 3.563280 2.926013 2.196137 0.000000 16 H 4.261327 4.544315 2.538204 3.015925 1.806279 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 1.137987 1.156429 -0.120250 2 6 0 1.386606 -0.102563 0.398145 3 6 0 0.973825 -1.261252 -0.231742 4 6 0 -1.141146 -1.144137 -0.123071 5 6 0 -1.379257 0.104887 0.426797 6 6 0 -0.979631 1.248330 -0.236893 7 1 0 1.367430 2.014073 0.485417 8 1 0 1.571694 -0.165009 1.456852 9 1 0 -1.531462 0.164394 1.490543 10 1 0 -0.972850 1.221588 -1.311402 11 1 0 -1.147646 2.221003 0.185574 12 1 0 1.222586 1.327562 -1.177462 13 1 0 1.142024 -2.208960 0.245158 14 1 0 0.966292 -1.297823 -1.305732 15 1 0 -1.226361 -1.260781 -1.187762 16 1 0 -1.382013 -2.026207 0.440900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340166 3.7958463 2.3981377 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 229.2167067202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997688 -0.000241 0.004979 -0.067773 Ang= -7.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601971844 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000838985 0.000055462 -0.001580997 2 6 -0.000476282 -0.000522520 0.000700621 3 6 -0.001231313 -0.000550274 -0.000928243 4 6 0.000563699 -0.000301617 0.001229746 5 6 0.000488729 0.000698928 -0.001892464 6 6 0.000582345 0.000668549 0.001041650 7 1 0.000222462 -0.000495768 -0.000841442 8 1 0.000152166 0.000241703 0.000546481 9 1 0.000934987 -0.000173567 0.000468379 10 1 0.000255227 -0.001298160 0.000267869 11 1 -0.001105898 0.000770328 0.000820650 12 1 0.000615232 0.001606358 0.000040247 13 1 -0.000071622 -0.000088708 -0.000206135 14 1 0.000307668 -0.000344606 0.000351225 15 1 -0.000219069 -0.000077143 -0.000093960 16 1 -0.000179346 -0.000188966 0.000076373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892464 RMS 0.000725822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166906 RMS 0.000420632 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19003 0.00127 0.00950 0.01645 0.02061 Eigenvalues --- 0.02154 0.03032 0.03740 0.04312 0.04812 Eigenvalues --- 0.04959 0.05708 0.05900 0.06069 0.06147 Eigenvalues --- 0.06310 0.06947 0.07393 0.07484 0.07678 Eigenvalues --- 0.08177 0.09526 0.09777 0.12284 0.15653 Eigenvalues --- 0.17124 0.20622 0.30820 0.31893 0.36182 Eigenvalues --- 0.37925 0.38186 0.38241 0.38572 0.38714 Eigenvalues --- 0.38817 0.38932 0.38984 0.41422 0.42762 Eigenvalues --- 0.45958 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: R7 R2 R5 R10 R1 1 0.60538 -0.53179 -0.24018 -0.21739 0.20732 R13 D42 D17 D4 A25 1 0.19154 -0.12063 0.11454 0.11160 0.10353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06602 0.20732 0.00013 -0.19003 2 R2 -0.57972 -0.53179 -0.00195 0.00127 3 R3 0.00417 -0.00279 0.00195 0.00950 4 R4 0.00346 -0.00326 0.00093 0.01645 5 R5 -0.06489 -0.24018 0.00036 0.02061 6 R6 0.00000 -0.00334 0.00024 0.02154 7 R7 0.57937 0.60538 0.00011 0.03032 8 R8 -0.00418 0.00042 0.00005 0.03740 9 R9 -0.00347 0.00231 -0.00009 0.04312 10 R10 -0.06441 -0.21739 -0.00014 0.04812 11 R11 -0.00347 0.00308 -0.00017 0.04959 12 R12 -0.00418 0.00153 -0.00004 0.05708 13 R13 0.06281 0.19154 0.00018 0.05900 14 R14 0.00000 0.00163 0.00001 0.06069 15 R15 0.00346 -0.00224 -0.00005 0.06147 16 R16 0.00416 -0.00209 0.00016 0.06310 17 A1 0.10885 0.09343 0.00008 0.06947 18 A2 -0.04673 -0.02274 0.00025 0.07393 19 A3 -0.02243 -0.04972 -0.00016 0.07484 20 A4 0.04743 -0.00956 0.00002 0.07678 21 A5 0.00714 0.05051 -0.00024 0.08177 22 A6 -0.01877 -0.00016 -0.00028 0.09526 23 A7 -0.00682 -0.01138 -0.00014 0.09777 24 A8 -0.00586 0.00153 0.00021 0.12284 25 A9 0.01257 -0.00122 0.00035 0.15653 26 A10 -0.10883 -0.08124 0.00014 0.17124 27 A11 0.04799 0.04309 -0.00092 0.20622 28 A12 0.01938 0.03992 -0.00030 0.30820 29 A13 -0.04823 -0.02127 0.00092 0.31893 30 A14 -0.00667 -0.03782 -0.00033 0.36182 31 A15 0.01881 -0.01058 -0.00006 0.37925 32 A16 -0.10631 -0.08990 -0.00004 0.38186 33 A17 -0.01163 -0.02633 0.00001 0.38241 34 A18 -0.04518 0.00903 0.00012 0.38572 35 A19 0.02398 0.03534 0.00007 0.38714 36 A20 0.04541 0.03159 0.00008 0.38817 37 A21 0.01942 -0.00909 0.00005 0.38932 38 A22 0.00687 0.01046 -0.00003 0.38984 39 A23 0.00664 -0.00237 -0.00013 0.41422 40 A24 -0.01355 -0.01642 -0.00005 0.42762 41 A25 0.10779 0.10353 -0.00026 0.45958 42 A26 0.01030 0.02461 -0.00208 0.52297 43 A27 0.04480 0.00647 0.000001000.00000 44 A28 -0.02006 -0.03332 0.000001000.00000 45 A29 -0.04613 -0.03515 0.000001000.00000 46 A30 -0.01874 -0.00129 0.000001000.00000 47 D1 0.05457 0.03851 0.000001000.00000 48 D2 0.05205 0.07040 0.000001000.00000 49 D3 0.16518 0.07971 0.000001000.00000 50 D4 0.16266 0.11160 0.000001000.00000 51 D5 -0.01430 -0.06356 0.000001000.00000 52 D6 -0.01682 -0.03167 0.000001000.00000 53 D7 0.00444 -0.00255 0.000001000.00000 54 D8 0.00257 0.00601 0.000001000.00000 55 D9 0.01337 0.00107 0.000001000.00000 56 D10 -0.01024 -0.01243 0.000001000.00000 57 D11 -0.01211 -0.00387 0.000001000.00000 58 D12 -0.00131 -0.00881 0.000001000.00000 59 D13 0.00166 -0.02348 0.000001000.00000 60 D14 -0.00021 -0.01492 0.000001000.00000 61 D15 0.01059 -0.01986 0.000001000.00000 62 D16 0.05263 0.05220 0.000001000.00000 63 D17 0.16500 0.11454 0.000001000.00000 64 D18 -0.01509 -0.02885 0.000001000.00000 65 D19 0.05128 0.02091 0.000001000.00000 66 D20 0.16365 0.08325 0.000001000.00000 67 D21 -0.01643 -0.06014 0.000001000.00000 68 D22 -0.00633 0.00100 0.000001000.00000 69 D23 -0.00270 0.01485 0.000001000.00000 70 D24 0.00888 0.00023 0.000001000.00000 71 D25 -0.01466 0.00872 0.000001000.00000 72 D26 -0.01103 0.02257 0.000001000.00000 73 D27 0.00055 0.00795 0.000001000.00000 74 D28 -0.00360 -0.01371 0.000001000.00000 75 D29 0.00003 0.00015 0.000001000.00000 76 D30 0.01161 -0.01447 0.000001000.00000 77 D31 -0.05713 -0.06540 0.000001000.00000 78 D32 -0.05399 -0.03809 0.000001000.00000 79 D33 0.01139 0.00701 0.000001000.00000 80 D34 0.01454 0.03432 0.000001000.00000 81 D35 -0.16724 -0.10263 0.000001000.00000 82 D36 -0.16410 -0.07532 0.000001000.00000 83 D37 -0.05336 -0.02935 0.000001000.00000 84 D38 0.01359 0.04760 0.000001000.00000 85 D39 -0.16650 -0.09632 0.000001000.00000 86 D40 -0.05211 -0.05366 0.000001000.00000 87 D41 0.01483 0.02330 0.000001000.00000 88 D42 -0.16525 -0.12063 0.000001000.00000 RFO step: Lambda0=9.571063765D-08 Lambda=-1.69697437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08337904 RMS(Int)= 0.00317442 Iteration 2 RMS(Cart)= 0.00397610 RMS(Int)= 0.00086459 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00086459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.00070 0.00000 -0.00556 -0.00568 2.60980 R2 4.01155 0.00117 0.00000 0.01850 0.01825 4.02979 R3 2.03093 -0.00011 0.00000 -0.00185 -0.00185 2.02909 R4 2.03015 -0.00005 0.00000 -0.00056 -0.00056 2.02959 R5 2.61145 -0.00070 0.00000 0.00256 0.00252 2.61398 R6 2.03444 0.00020 0.00000 0.00471 0.00471 2.03915 R7 4.00810 0.00104 0.00000 0.00820 0.00845 4.01655 R8 2.02992 -0.00003 0.00000 -0.00041 -0.00041 2.02950 R9 2.03077 -0.00001 0.00000 -0.00047 -0.00047 2.03030 R10 2.61788 -0.00098 0.00000 -0.01063 -0.01048 2.60739 R11 2.03041 -0.00010 0.00000 -0.00059 -0.00059 2.02981 R12 2.03014 -0.00009 0.00000 -0.00131 -0.00131 2.02883 R13 2.61004 -0.00074 0.00000 -0.00163 -0.00162 2.60842 R14 2.03377 -0.00020 0.00000 0.00109 0.00109 2.03486 R15 2.03120 0.00008 0.00000 -0.00067 -0.00067 2.03053 R16 2.02897 -0.00004 0.00000 -0.00009 -0.00009 2.02888 A1 1.81229 0.00020 0.00000 -0.00115 -0.00494 1.80735 A2 2.06744 -0.00034 0.00000 0.01009 0.01075 2.07819 A3 2.09364 0.00011 0.00000 -0.01958 -0.01933 2.07431 A4 1.78174 0.00018 0.00000 -0.00771 -0.00607 1.77567 A5 1.58838 -0.00044 0.00000 0.00065 0.00169 1.59008 A6 1.99397 0.00027 0.00000 0.01345 0.01318 2.00715 A7 2.13924 -0.00050 0.00000 -0.02944 -0.03119 2.10805 A8 2.03978 0.00023 0.00000 0.02069 0.02123 2.06101 A9 2.03864 0.00025 0.00000 0.01800 0.01871 2.05734 A10 1.80103 0.00030 0.00000 0.01018 0.00799 1.80901 A11 2.08358 -0.00004 0.00000 0.00356 0.00392 2.08750 A12 2.07848 -0.00015 0.00000 -0.00530 -0.00512 2.07337 A13 1.75392 0.00016 0.00000 -0.00372 -0.00236 1.75156 A14 1.61691 -0.00043 0.00000 -0.01146 -0.01126 1.60565 A15 1.99849 0.00017 0.00000 0.00378 0.00359 2.00208 A16 1.81472 0.00011 0.00000 -0.00985 -0.01178 1.80294 A17 1.59312 -0.00030 0.00000 0.00628 0.00641 1.59953 A18 1.77739 0.00005 0.00000 -0.02218 -0.02090 1.75649 A19 2.06868 0.00003 0.00000 0.00483 0.00493 2.07361 A20 2.08676 -0.00006 0.00000 0.00483 0.00482 2.09158 A21 1.99685 0.00011 0.00000 0.00462 0.00444 2.00129 A22 2.10129 0.00011 0.00000 0.01449 0.01299 2.11428 A23 2.05611 0.00020 0.00000 0.00555 0.00609 2.06219 A24 2.06020 -0.00029 0.00000 -0.00982 -0.00956 2.05063 A25 1.79916 0.00019 0.00000 0.00411 0.00052 1.79968 A26 1.61837 -0.00051 0.00000 -0.01956 -0.01845 1.59992 A27 1.74538 0.00035 0.00000 -0.00246 -0.00098 1.74440 A28 2.05059 0.00021 0.00000 0.02767 0.02791 2.07850 A29 2.11255 -0.00031 0.00000 -0.02040 -0.01985 2.09270 A30 2.00080 0.00009 0.00000 0.00244 0.00209 2.00289 D1 1.03827 0.00017 0.00000 0.09556 0.09485 1.13312 D2 -1.70974 0.00017 0.00000 0.06434 0.06434 -1.64540 D3 2.99751 0.00037 0.00000 0.09015 0.08912 3.08664 D4 0.24951 0.00037 0.00000 0.05893 0.05862 0.30813 D5 -0.69612 0.00054 0.00000 0.10225 0.10237 -0.59375 D6 2.83907 0.00054 0.00000 0.07103 0.07186 2.91093 D7 0.14956 -0.00078 0.00000 -0.15501 -0.15503 -0.00547 D8 -1.92818 -0.00088 0.00000 -0.17890 -0.17885 -2.10703 D9 2.33730 -0.00091 0.00000 -0.17679 -0.17693 2.16037 D10 -2.00910 -0.00057 0.00000 -0.16236 -0.16226 -2.17136 D11 2.19635 -0.00067 0.00000 -0.18625 -0.18608 2.01027 D12 0.17864 -0.00070 0.00000 -0.18415 -0.18416 -0.00552 D13 2.26566 -0.00076 0.00000 -0.17545 -0.17550 2.09016 D14 0.18792 -0.00086 0.00000 -0.19934 -0.19932 -0.01140 D15 -1.82978 -0.00089 0.00000 -0.19723 -0.19740 -2.02719 D16 -1.15288 0.00024 0.00000 0.02204 0.02340 -1.12948 D17 -3.07764 -0.00014 0.00000 0.01801 0.01898 -3.05866 D18 0.60355 -0.00015 0.00000 0.01275 0.01304 0.61659 D19 1.59536 0.00023 0.00000 0.05382 0.05441 1.64976 D20 -0.32940 -0.00015 0.00000 0.04979 0.04998 -0.27941 D21 -2.93139 -0.00015 0.00000 0.04452 0.04405 -2.88734 D22 0.09353 -0.00005 0.00000 -0.09828 -0.09823 -0.00470 D23 2.18541 -0.00010 0.00000 -0.09301 -0.09320 2.09221 D24 -2.08576 -0.00005 0.00000 -0.08948 -0.08971 -2.17547 D25 2.25375 0.00008 0.00000 -0.09202 -0.09185 2.16190 D26 -1.93756 0.00004 0.00000 -0.08675 -0.08682 -2.02438 D27 0.07446 0.00008 0.00000 -0.08322 -0.08333 -0.00887 D28 -2.01324 0.00018 0.00000 -0.09127 -0.09100 -2.10423 D29 0.07864 0.00013 0.00000 -0.08600 -0.08597 -0.00733 D30 2.09066 0.00018 0.00000 -0.08247 -0.08248 2.00818 D31 1.08662 -0.00023 0.00000 0.05913 0.05791 1.14453 D32 -1.66654 -0.00023 0.00000 0.03245 0.03179 -1.63475 D33 -0.64635 0.00005 0.00000 0.05585 0.05564 -0.59072 D34 2.88368 0.00006 0.00000 0.02917 0.02952 2.91319 D35 3.05175 -0.00012 0.00000 0.02664 0.02575 3.07750 D36 0.29859 -0.00011 0.00000 -0.00003 -0.00037 0.29823 D37 -1.20155 0.00069 0.00000 0.06249 0.06317 -1.13838 D38 0.54615 0.00027 0.00000 0.05096 0.05084 0.59699 D39 -3.12779 0.00026 0.00000 0.07221 0.07322 -3.05457 D40 1.55072 0.00079 0.00000 0.09258 0.09248 1.64320 D41 -2.98477 0.00037 0.00000 0.08105 0.08016 -2.90462 D42 -0.37552 0.00036 0.00000 0.10230 0.10253 -0.27299 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.263280 0.001800 NO RMS Displacement 0.083325 0.001200 NO Predicted change in Energy=-1.223728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616600 -2.703916 -0.044585 2 6 0 -1.376907 -1.552715 -0.107491 3 6 0 -0.832430 -0.369269 -0.572677 4 6 0 0.661844 0.094919 0.865823 5 6 0 0.566117 -0.943455 1.769365 6 6 0 0.876769 -2.237956 1.404616 7 1 0 -1.051530 -3.594490 0.368508 8 1 0 -2.261205 -1.493639 0.508074 9 1 0 -0.059409 -0.807500 2.635237 10 1 0 1.664266 -2.405496 0.693031 11 1 0 0.719166 -3.041996 2.098431 12 1 0 0.133787 -2.870994 -0.794589 13 1 0 -1.416369 0.531555 -0.542070 14 1 0 -0.109322 -0.409023 -1.366307 15 1 0 1.433985 0.062409 0.119834 16 1 0 0.358920 1.083681 1.154309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381046 0.000000 3 C 2.403340 1.383256 0.000000 4 C 3.208853 2.796166 2.125467 0.000000 5 C 2.790781 2.769319 2.787613 1.379772 0.000000 6 C 2.132476 2.799121 3.212949 2.403912 1.380318 7 H 1.073746 2.121624 3.366881 4.098135 3.406930 8 H 2.115402 1.079070 2.115095 3.346000 3.144409 9 H 3.329910 3.132683 3.328712 2.113147 1.076802 10 H 2.415675 3.258345 3.461464 2.699404 2.121789 11 H 2.547761 3.387857 4.084818 3.370881 2.129691 12 H 1.074012 2.119472 2.690994 3.439833 3.236692 13 H 3.369777 2.129460 1.073967 2.547898 3.383583 14 H 2.696445 2.121184 1.074390 2.414758 3.251810 15 H 3.447389 3.249833 2.408849 1.074131 2.117996 16 H 4.090829 3.399385 2.552031 1.073610 2.128498 6 7 8 9 10 6 C 0.000000 7 H 2.575275 0.000000 8 H 3.347338 2.428244 0.000000 9 H 2.106434 3.726886 3.137437 0.000000 10 H 1.074511 2.982377 4.034231 3.049068 0.000000 11 H 1.073639 2.536385 3.716081 2.426379 1.809281 12 H 2.406088 1.811414 3.054509 4.007373 2.184506 13 H 4.088797 4.241050 2.432685 3.705359 4.431936 14 H 3.463435 3.747605 3.052915 4.021645 3.372298 15 H 2.693108 4.428604 4.028206 3.051921 2.544041 16 H 3.371067 4.948953 3.731655 2.438178 3.753807 11 12 13 14 15 11 H 0.000000 12 H 2.956599 0.000000 13 H 4.929810 3.747544 0.000000 14 H 4.429825 2.539146 1.808985 0.000000 15 H 3.750086 3.336396 2.963567 2.193777 0.000000 16 H 4.247629 4.414560 2.516783 2.966634 1.808010 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 1.063732 1.200277 -0.184501 2 6 0 1.387735 0.000597 0.418058 3 6 0 1.060269 -1.203056 -0.179760 4 6 0 -1.065196 -1.200638 -0.180865 5 6 0 -1.381582 -0.000354 0.421620 6 6 0 -1.068730 1.203269 -0.177290 7 1 0 1.285197 2.117801 0.327391 8 1 0 1.579362 0.000874 1.479976 9 1 0 -1.558072 0.004012 1.483851 10 1 0 -1.103539 1.278320 -1.248612 11 1 0 -1.251126 2.123923 0.344081 12 1 0 1.080900 1.263027 -1.256541 13 1 0 1.252032 -2.123101 0.340000 14 1 0 1.098179 -1.276055 -1.250996 15 1 0 -1.095573 -1.265705 -1.252594 16 1 0 -1.264731 -2.123661 0.329871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535799 3.7821757 2.3994450 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 229.2910387546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 -0.000363 0.000014 -0.031229 Ang= -3.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602599560 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.003916738 -0.000548044 -0.000456661 2 6 0.000672185 0.000567294 -0.002472233 3 6 -0.001724654 0.001489075 0.001461431 4 6 -0.001357271 0.002208407 -0.001242142 5 6 0.003230597 -0.002290824 0.002058024 6 6 -0.001200149 -0.001404301 0.000993667 7 1 0.001288466 -0.000878482 0.000397216 8 1 0.002480334 -0.000235012 -0.000598436 9 1 -0.000399696 0.000574541 -0.001122796 10 1 -0.000290113 0.000284142 0.000158588 11 1 0.001171660 0.000373504 0.000966848 12 1 -0.000339193 -0.000262524 -0.000208082 13 1 -0.000549842 -0.000187093 -0.001075132 14 1 0.000183842 -0.000005878 0.000411028 15 1 0.000405978 0.000057035 0.000270732 16 1 0.000344594 0.000258160 0.000457947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916738 RMS 0.001280848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002925710 RMS 0.000777483 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19072 0.00254 0.01253 0.01488 0.02020 Eigenvalues --- 0.02149 0.03030 0.03954 0.04280 0.04850 Eigenvalues --- 0.04908 0.05682 0.05965 0.06088 0.06172 Eigenvalues --- 0.06330 0.06946 0.07368 0.07503 0.07681 Eigenvalues --- 0.08200 0.09564 0.09727 0.12435 0.15716 Eigenvalues --- 0.17231 0.20247 0.28995 0.30913 0.36191 Eigenvalues --- 0.37926 0.38186 0.38243 0.38577 0.38715 Eigenvalues --- 0.38817 0.38933 0.38984 0.41126 0.42157 Eigenvalues --- 0.45988 0.507491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61040 -0.52702 -0.24062 -0.21759 0.20662 R13 D42 D17 D4 D35 1 0.19191 -0.11274 0.11186 0.10447 -0.10201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.20662 -0.00094 -0.19072 2 R2 -0.57950 -0.52702 -0.00015 0.00254 3 R3 0.00416 -0.00293 -0.00095 0.01253 4 R4 0.00345 -0.00313 -0.00069 0.01488 5 R5 -0.06494 -0.24062 -0.00010 0.02020 6 R6 0.00001 -0.00336 -0.00001 0.02149 7 R7 0.57846 0.61040 0.00002 0.03030 8 R8 -0.00418 0.00026 -0.00122 0.03954 9 R9 -0.00348 0.00212 -0.00037 0.04280 10 R10 -0.06443 -0.21759 -0.00008 0.04850 11 R11 -0.00347 0.00307 0.00016 0.04908 12 R12 -0.00419 0.00151 0.00026 0.05682 13 R13 0.06448 0.19191 -0.00100 0.05965 14 R14 0.00000 0.00185 0.00003 0.06088 15 R15 0.00345 -0.00227 0.00069 0.06172 16 R16 0.00416 -0.00219 0.00039 0.06330 17 A1 0.10853 0.08974 0.00016 0.06946 18 A2 -0.04760 -0.02110 -0.00079 0.07368 19 A3 -0.02011 -0.04823 0.00049 0.07503 20 A4 0.04639 -0.01392 -0.00013 0.07681 21 A5 0.00919 0.05590 0.00035 0.08200 22 A6 -0.01882 0.00002 0.00081 0.09564 23 A7 0.00069 -0.00269 0.00037 0.09727 24 A8 -0.01050 -0.00135 -0.00068 0.12435 25 A9 0.00972 -0.00311 -0.00146 0.15716 26 A10 -0.10827 -0.08500 0.00093 0.17231 27 A11 0.04537 0.04213 0.00101 0.20247 28 A12 0.02153 0.04357 0.00396 0.28995 29 A13 -0.04580 -0.02258 0.00061 0.30913 30 A14 -0.00948 -0.04071 0.00102 0.36191 31 A15 0.01847 -0.00985 0.00005 0.37926 32 A16 -0.10736 -0.09412 -0.00003 0.38186 33 A17 -0.00994 -0.02462 -0.00009 0.38243 34 A18 -0.04559 0.00914 -0.00062 0.38577 35 A19 0.02038 0.03252 -0.00020 0.38715 36 A20 0.04532 0.03196 -0.00012 0.38817 37 A21 0.01817 -0.00839 -0.00017 0.38933 38 A22 -0.00084 0.00257 0.00000 0.38984 39 A23 0.01070 0.00183 -0.00315 0.41126 40 A24 -0.00999 -0.01026 -0.00300 0.42157 41 A25 0.10834 0.10082 0.00214 0.45988 42 A26 0.00886 0.02533 0.00047 0.50749 43 A27 0.04522 0.00178 0.000001000.00000 44 A28 -0.02034 -0.03321 0.000001000.00000 45 A29 -0.04329 -0.03036 0.000001000.00000 46 A30 -0.01743 -0.00021 0.000001000.00000 47 D1 0.05479 0.04684 0.000001000.00000 48 D2 0.05313 0.06948 0.000001000.00000 49 D3 0.16498 0.08183 0.000001000.00000 50 D4 0.16331 0.10447 0.000001000.00000 51 D5 -0.01412 -0.05709 0.000001000.00000 52 D6 -0.01579 -0.03446 0.000001000.00000 53 D7 0.00036 -0.00297 0.000001000.00000 54 D8 0.00051 0.00712 0.000001000.00000 55 D9 0.01124 0.00186 0.000001000.00000 56 D10 -0.01183 -0.01073 0.000001000.00000 57 D11 -0.01168 -0.00063 0.000001000.00000 58 D12 -0.00096 -0.00590 0.000001000.00000 59 D13 -0.00035 -0.02247 0.000001000.00000 60 D14 -0.00020 -0.01238 0.000001000.00000 61 D15 0.01053 -0.01764 0.000001000.00000 62 D16 0.05611 0.04437 0.000001000.00000 63 D17 0.16716 0.11186 0.000001000.00000 64 D18 -0.01287 -0.04027 0.000001000.00000 65 D19 0.05370 0.02213 0.000001000.00000 66 D20 0.16475 0.08962 0.000001000.00000 67 D21 -0.01528 -0.06251 0.000001000.00000 68 D22 0.00000 0.00904 0.000001000.00000 69 D23 0.00004 0.01972 0.000001000.00000 70 D24 0.01092 0.00677 0.000001000.00000 71 D25 -0.01098 0.01314 0.000001000.00000 72 D26 -0.01094 0.02382 0.000001000.00000 73 D27 -0.00006 0.01087 0.000001000.00000 74 D28 0.00008 -0.00872 0.000001000.00000 75 D29 0.00013 0.00196 0.000001000.00000 76 D30 0.01100 -0.01099 0.000001000.00000 77 D31 -0.05620 -0.06226 0.000001000.00000 78 D32 -0.05379 -0.04192 0.000001000.00000 79 D33 0.01293 0.01240 0.000001000.00000 80 D34 0.01534 0.03274 0.000001000.00000 81 D35 -0.16713 -0.10201 0.000001000.00000 82 D36 -0.16472 -0.08167 0.000001000.00000 83 D37 -0.05503 -0.03643 0.000001000.00000 84 D38 0.01413 0.04357 0.000001000.00000 85 D39 -0.16672 -0.09492 0.000001000.00000 86 D40 -0.05332 -0.05425 0.000001000.00000 87 D41 0.01585 0.02575 0.000001000.00000 88 D42 -0.16501 -0.11274 0.000001000.00000 RFO step: Lambda0=4.605378783D-06 Lambda=-3.43251459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01226679 RMS(Int)= 0.00010252 Iteration 2 RMS(Cart)= 0.00011811 RMS(Int)= 0.00003827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 0.00047 0.00000 0.00163 0.00163 2.61143 R2 4.02979 0.00207 0.00000 -0.00515 -0.00514 4.02466 R3 2.02909 0.00036 0.00000 0.00045 0.00045 2.02954 R4 2.02959 -0.00005 0.00000 0.00065 0.00065 2.03024 R5 2.61398 0.00014 0.00000 -0.00051 -0.00053 2.61344 R6 2.03915 -0.00239 0.00000 -0.00418 -0.00418 2.03496 R7 4.01655 0.00101 0.00000 0.00221 0.00220 4.01875 R8 2.02950 0.00011 0.00000 0.00048 0.00048 2.02998 R9 2.03030 -0.00018 0.00000 -0.00023 -0.00023 2.03007 R10 2.60739 0.00254 0.00000 0.00689 0.00690 2.61429 R11 2.02981 0.00010 0.00000 0.00073 0.00073 2.03055 R12 2.02883 0.00026 0.00000 0.00059 0.00059 2.02942 R13 2.60842 0.00031 0.00000 0.00325 0.00325 2.61168 R14 2.03486 -0.00060 0.00000 -0.00105 -0.00105 2.03381 R15 2.03053 -0.00036 0.00000 -0.00055 -0.00055 2.02998 R16 2.02888 0.00017 0.00000 0.00053 0.00053 2.02941 A1 1.80735 -0.00044 0.00000 -0.00273 -0.00274 1.80461 A2 2.07819 0.00117 0.00000 0.01172 0.01166 2.08984 A3 2.07431 -0.00040 0.00000 -0.00052 -0.00052 2.07379 A4 1.77567 -0.00056 0.00000 -0.01683 -0.01675 1.75892 A5 1.59008 0.00034 0.00000 0.01087 0.01087 1.60094 A6 2.00715 -0.00048 0.00000 -0.00711 -0.00709 2.00006 A7 2.10805 0.00293 0.00000 0.01800 0.01796 2.12602 A8 2.06101 -0.00165 0.00000 -0.01328 -0.01327 2.04773 A9 2.05734 -0.00132 0.00000 -0.00923 -0.00925 2.04810 A10 1.80901 -0.00049 0.00000 -0.00290 -0.00299 1.80603 A11 2.08750 0.00005 0.00000 -0.00791 -0.00790 2.07960 A12 2.07337 -0.00010 0.00000 0.00655 0.00654 2.07991 A13 1.75156 0.00100 0.00000 0.01556 0.01562 1.76718 A14 1.60565 -0.00023 0.00000 -0.00608 -0.00603 1.59962 A15 2.00208 -0.00010 0.00000 -0.00175 -0.00174 2.00033 A16 1.80294 -0.00006 0.00000 0.00235 0.00230 1.80524 A17 1.59953 0.00003 0.00000 0.00957 0.00960 1.60913 A18 1.75649 0.00065 0.00000 -0.00069 -0.00066 1.75583 A19 2.07361 -0.00001 0.00000 -0.00674 -0.00677 2.06683 A20 2.09158 -0.00030 0.00000 0.00106 0.00105 2.09263 A21 2.00129 0.00001 0.00000 0.00002 -0.00001 2.00128 A22 2.11428 0.00197 0.00000 0.00013 0.00006 2.11434 A23 2.06219 -0.00180 0.00000 -0.01184 -0.01185 2.05035 A24 2.05063 -0.00029 0.00000 0.00629 0.00623 2.05687 A25 1.79968 -0.00035 0.00000 0.00525 0.00522 1.80491 A26 1.59992 -0.00025 0.00000 0.00045 0.00048 1.60040 A27 1.74440 0.00143 0.00000 0.01731 0.01730 1.76170 A28 2.07850 -0.00005 0.00000 -0.00879 -0.00885 2.06965 A29 2.09270 -0.00039 0.00000 -0.00141 -0.00157 2.09113 A30 2.00289 0.00005 0.00000 -0.00127 -0.00137 2.00152 D1 1.13312 -0.00035 0.00000 -0.00199 -0.00200 1.13112 D2 -1.64540 0.00008 0.00000 0.01397 0.01396 -1.63143 D3 3.08664 -0.00079 0.00000 -0.01912 -0.01917 3.06747 D4 0.30813 -0.00037 0.00000 -0.00317 -0.00321 0.30492 D5 -0.59375 -0.00036 0.00000 -0.01311 -0.01311 -0.60686 D6 2.91093 0.00007 0.00000 0.00285 0.00285 2.91378 D7 -0.00547 0.00038 0.00000 -0.00315 -0.00319 -0.00866 D8 -2.10703 0.00057 0.00000 0.00497 0.00500 -2.10203 D9 2.16037 0.00040 0.00000 0.00417 0.00421 2.16458 D10 -2.17136 -0.00049 0.00000 -0.00775 -0.00783 -2.17919 D11 2.01027 -0.00030 0.00000 0.00037 0.00035 2.01062 D12 -0.00552 -0.00047 0.00000 -0.00043 -0.00044 -0.00595 D13 2.09016 0.00000 0.00000 -0.00099 -0.00102 2.08913 D14 -0.01140 0.00018 0.00000 0.00714 0.00716 -0.00424 D15 -2.02719 0.00002 0.00000 0.00634 0.00637 -2.02081 D16 -1.12948 0.00055 0.00000 0.01497 0.01498 -1.11451 D17 -3.05866 -0.00038 0.00000 0.00137 0.00141 -3.05725 D18 0.61659 -0.00005 0.00000 0.00823 0.00821 0.62481 D19 1.64976 0.00006 0.00000 -0.00178 -0.00180 1.64797 D20 -0.27941 -0.00088 0.00000 -0.01538 -0.01537 -0.29478 D21 -2.88734 -0.00054 0.00000 -0.00852 -0.00856 -2.89590 D22 -0.00470 -0.00028 0.00000 -0.02124 -0.02124 -0.02594 D23 2.09221 -0.00030 0.00000 -0.02509 -0.02508 2.06714 D24 -2.17547 -0.00020 0.00000 -0.02303 -0.02302 -2.19849 D25 2.16190 0.00001 0.00000 -0.02456 -0.02456 2.13734 D26 -2.02438 -0.00001 0.00000 -0.02840 -0.02839 -2.05277 D27 -0.00887 0.00009 0.00000 -0.02635 -0.02634 -0.03521 D28 -2.10423 -0.00002 0.00000 -0.02572 -0.02574 -2.12997 D29 -0.00733 -0.00003 0.00000 -0.02957 -0.02957 -0.03690 D30 2.00818 0.00006 0.00000 -0.02751 -0.02752 1.98066 D31 1.14453 -0.00067 0.00000 0.00212 0.00214 1.14666 D32 -1.63475 -0.00021 0.00000 0.01775 0.01770 -1.61705 D33 -0.59072 -0.00066 0.00000 -0.00843 -0.00837 -0.59908 D34 2.91319 -0.00020 0.00000 0.00721 0.00719 2.92039 D35 3.07750 -0.00004 0.00000 0.00341 0.00343 3.08093 D36 0.29823 0.00042 0.00000 0.01905 0.01899 0.31722 D37 -1.13838 0.00099 0.00000 0.00929 0.00934 -1.12904 D38 0.59699 0.00047 0.00000 0.01010 0.01010 0.60709 D39 -3.05457 -0.00036 0.00000 -0.01518 -0.01511 -3.06968 D40 1.64320 0.00023 0.00000 -0.00986 -0.00989 1.63331 D41 -2.90462 -0.00029 0.00000 -0.00905 -0.00912 -2.91374 D42 -0.27299 -0.00112 0.00000 -0.03433 -0.03434 -0.30733 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.058396 0.001800 NO RMS Displacement 0.012246 0.001200 NO Predicted change in Energy=-1.719423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614816 -2.707855 -0.049008 2 6 0 -1.369838 -1.552387 -0.116153 3 6 0 -0.838391 -0.359736 -0.571969 4 6 0 0.665670 0.092752 0.861771 5 6 0 0.566050 -0.945474 1.770630 6 6 0 0.867973 -2.244423 1.407849 7 1 0 -1.040468 -3.598573 0.373945 8 1 0 -2.245710 -1.497231 0.507887 9 1 0 -0.070094 -0.797300 2.626007 10 1 0 1.659801 -2.409762 0.701010 11 1 0 0.720029 -3.043092 2.110374 12 1 0 0.132232 -2.882798 -0.801044 13 1 0 -1.439435 0.529748 -0.533068 14 1 0 -0.117555 -0.378121 -1.368277 15 1 0 1.442753 0.051024 0.120832 16 1 0 0.372880 1.085346 1.148721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381909 0.000000 3 C 2.416017 1.382975 0.000000 4 C 3.211318 2.793942 2.126630 0.000000 5 C 2.794909 2.770552 2.793441 1.383424 0.000000 6 C 2.129757 2.794511 3.222328 2.408633 1.382040 7 H 1.073987 2.129685 3.380185 4.095700 3.401553 8 H 2.106077 1.076857 2.107256 3.336078 3.131286 9 H 3.332064 3.127129 3.317950 2.108570 1.076245 10 H 2.413560 3.252931 3.473333 2.697539 2.117668 11 H 2.560689 3.398112 4.101711 3.375719 2.130524 12 H 1.074357 2.120208 2.713010 3.450132 3.248836 13 H 3.375853 2.124605 1.074220 2.562813 3.391943 14 H 2.723123 2.124836 1.074267 2.410037 3.262199 15 H 3.445845 3.246191 2.419155 1.074518 2.117416 16 H 4.098595 3.405086 2.552688 1.073923 2.132679 6 7 8 9 10 6 C 0.000000 7 H 2.558286 0.000000 8 H 3.326146 2.426146 0.000000 9 H 2.111408 3.722975 3.116030 0.000000 10 H 1.074221 2.968451 4.015349 3.049292 0.000000 11 H 1.073919 2.534383 3.708538 2.435929 1.808476 12 H 2.414135 1.807805 3.047574 4.016830 2.193946 13 H 4.097232 4.245572 2.417087 3.689974 4.446227 14 H 3.487294 3.776032 3.049826 4.016500 3.401251 15 H 2.693670 4.421539 4.018913 3.047009 2.537554 16 H 3.376333 4.953477 3.733281 2.433713 3.751319 11 12 13 14 15 11 H 0.000000 12 H 2.974484 0.000000 13 H 4.941280 3.766619 0.000000 14 H 4.461460 2.580224 1.808084 0.000000 15 H 3.748888 3.342848 2.993955 2.199129 0.000000 16 H 4.253151 4.427829 2.534086 2.952548 1.808593 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 1.043268 1.222442 -0.186479 2 6 0 1.386321 0.024406 0.410764 3 6 0 1.083231 -1.193193 -0.170793 4 6 0 -1.043178 -1.218727 -0.187792 5 6 0 -1.383798 -0.023667 0.420216 6 6 0 -1.086179 1.189465 -0.171197 7 1 0 1.233507 2.146909 0.325983 8 1 0 1.564735 0.034673 1.472688 9 1 0 -1.550446 -0.037250 1.483394 10 1 0 -1.126806 1.262819 -1.242140 11 1 0 -1.300406 2.104044 0.349334 12 1 0 1.066883 1.292259 -1.258305 13 1 0 1.299427 -2.097958 0.366430 14 1 0 1.123871 -1.287271 -1.240160 15 1 0 -1.075127 -1.274143 -1.260404 16 1 0 -1.233631 -2.148442 0.314869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335487 3.7861979 2.3922915 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 229.1017238560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000013 0.000563 -0.008648 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602729198 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.001015753 0.000485036 -0.001105050 2 6 -0.000171183 -0.001127080 -0.000495731 3 6 -0.000553399 -0.000203460 0.000355741 4 6 -0.000168847 -0.000496874 0.000920685 5 6 0.001145146 0.000599483 -0.000972556 6 6 0.000281057 0.001052257 0.001345000 7 1 -0.000387774 0.000132054 -0.000201105 8 1 0.000394650 0.000118546 0.000018949 9 1 0.000131774 -0.000419693 0.000104778 10 1 -0.000088335 -0.000270312 -0.000155401 11 1 0.000031519 0.000171600 0.000215113 12 1 0.000191237 0.000097895 0.000092946 13 1 0.000198259 0.000105213 -0.000441608 14 1 0.000130808 -0.000425697 0.000142097 15 1 -0.000246249 0.000293768 -0.000275534 16 1 0.000127090 -0.000112736 0.000451677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345000 RMS 0.000520050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495597 RMS 0.000323135 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19043 0.00258 0.01111 0.01803 0.02094 Eigenvalues --- 0.02196 0.03036 0.04092 0.04264 0.04853 Eigenvalues --- 0.04916 0.05679 0.05975 0.06097 0.06190 Eigenvalues --- 0.06374 0.06950 0.07387 0.07511 0.07688 Eigenvalues --- 0.08207 0.09581 0.09719 0.12396 0.15729 Eigenvalues --- 0.17276 0.20245 0.28089 0.30910 0.36193 Eigenvalues --- 0.37926 0.38186 0.38243 0.38579 0.38715 Eigenvalues --- 0.38818 0.38934 0.38984 0.40961 0.42039 Eigenvalues --- 0.46075 0.508211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61715 -0.52021 -0.24161 -0.21830 0.20659 R13 D17 D4 D42 D35 1 0.19041 0.11024 0.10146 -0.10079 -0.10049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 0.20659 -0.00053 -0.19043 2 R2 -0.57974 -0.52021 0.00019 0.00258 3 R3 0.00417 -0.00304 0.00000 0.01111 4 R4 0.00346 -0.00327 -0.00007 0.01803 5 R5 -0.06493 -0.24161 -0.00012 0.02094 6 R6 0.00000 -0.00351 0.00017 0.02196 7 R7 0.57908 0.61715 0.00006 0.03036 8 R8 -0.00418 0.00009 0.00048 0.04092 9 R9 -0.00347 0.00202 -0.00010 0.04264 10 R10 -0.06422 -0.21830 -0.00014 0.04853 11 R11 -0.00347 0.00291 -0.00038 0.04916 12 R12 -0.00418 0.00139 -0.00001 0.05679 13 R13 0.06423 0.19041 0.00007 0.05975 14 R14 0.00000 0.00188 0.00026 0.06097 15 R15 0.00346 -0.00236 0.00011 0.06190 16 R16 0.00416 -0.00232 0.00026 0.06374 17 A1 0.10882 0.08829 0.00006 0.06950 18 A2 -0.04636 -0.02131 0.00014 0.07387 19 A3 -0.02030 -0.04831 0.00005 0.07511 20 A4 0.04618 -0.01295 0.00005 0.07688 21 A5 0.00821 0.05465 -0.00016 0.08207 22 A6 -0.01835 0.00241 -0.00048 0.09581 23 A7 0.00099 -0.00369 0.00015 0.09719 24 A8 -0.01026 0.00099 0.00031 0.12396 25 A9 0.00925 -0.00203 0.00012 0.15729 26 A10 -0.10796 -0.08712 -0.00073 0.17276 27 A11 0.04640 0.04542 -0.00083 0.20245 28 A12 0.02121 0.04276 0.00140 0.28089 29 A13 -0.04687 -0.02756 0.00019 0.30910 30 A14 -0.00875 -0.03918 0.00012 0.36193 31 A15 0.01873 -0.00842 0.00000 0.37926 32 A16 -0.10773 -0.09582 -0.00004 0.38186 33 A17 -0.00987 -0.02810 -0.00004 0.38243 34 A18 -0.04580 0.00857 0.00009 0.38579 35 A19 0.02146 0.03506 -0.00001 0.38715 36 A20 0.04577 0.03217 0.00001 0.38818 37 A21 0.01885 -0.00694 0.00013 0.38934 38 A22 -0.00105 0.00258 0.00005 0.38984 39 A23 0.01050 0.00411 -0.00033 0.40961 40 A24 -0.00959 -0.01011 -0.00059 0.42039 41 A25 0.10788 0.09782 -0.00064 0.46075 42 A26 0.00971 0.02614 -0.00192 0.50821 43 A27 0.04559 -0.00240 0.000001000.00000 44 A28 -0.02133 -0.03246 0.000001000.00000 45 A29 -0.04551 -0.03056 0.000001000.00000 46 A30 -0.01862 -0.00052 0.000001000.00000 47 D1 0.05367 0.05122 0.000001000.00000 48 D2 0.05184 0.06563 0.000001000.00000 49 D3 0.16570 0.08705 0.000001000.00000 50 D4 0.16387 0.10146 0.000001000.00000 51 D5 -0.01439 -0.05044 0.000001000.00000 52 D6 -0.01622 -0.03603 0.000001000.00000 53 D7 -0.00100 -0.00459 0.000001000.00000 54 D8 -0.00011 0.00482 0.000001000.00000 55 D9 0.01107 -0.00031 0.000001000.00000 56 D10 -0.01212 -0.01045 0.000001000.00000 57 D11 -0.01123 -0.00104 0.000001000.00000 58 D12 -0.00006 -0.00618 0.000001000.00000 59 D13 -0.00088 -0.02362 0.000001000.00000 60 D14 0.00001 -0.01421 0.000001000.00000 61 D15 0.01119 -0.01934 0.000001000.00000 62 D16 0.05534 0.03733 0.000001000.00000 63 D17 0.16614 0.11024 0.000001000.00000 64 D18 -0.01346 -0.04788 0.000001000.00000 65 D19 0.05316 0.02354 0.000001000.00000 66 D20 0.16395 0.09645 0.000001000.00000 67 D21 -0.01564 -0.06167 0.000001000.00000 68 D22 0.00051 0.01159 0.000001000.00000 69 D23 0.00041 0.02243 0.000001000.00000 70 D24 0.01146 0.01009 0.000001000.00000 71 D25 -0.01139 0.01513 0.000001000.00000 72 D26 -0.01150 0.02596 0.000001000.00000 73 D27 -0.00045 0.01362 0.000001000.00000 74 D28 -0.00014 -0.00620 0.000001000.00000 75 D29 -0.00025 0.00463 0.000001000.00000 76 D30 0.01080 -0.00770 0.000001000.00000 77 D31 -0.05530 -0.05879 0.000001000.00000 78 D32 -0.05291 -0.04655 0.000001000.00000 79 D33 0.01291 0.01938 0.000001000.00000 80 D34 0.01529 0.03162 0.000001000.00000 81 D35 -0.16678 -0.10049 0.000001000.00000 82 D36 -0.16439 -0.08825 0.000001000.00000 83 D37 -0.05482 -0.03993 0.000001000.00000 84 D38 0.01348 0.03820 0.000001000.00000 85 D39 -0.16623 -0.09149 0.000001000.00000 86 D40 -0.05302 -0.04924 0.000001000.00000 87 D41 0.01529 0.02889 0.000001000.00000 88 D42 -0.16443 -0.10079 0.000001000.00000 RFO step: Lambda0=1.479664026D-06 Lambda=-5.54741601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00972748 RMS(Int)= 0.00003823 Iteration 2 RMS(Cart)= 0.00005015 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61143 -0.00110 0.00000 -0.00060 -0.00060 2.61083 R2 4.02466 0.00150 0.00000 0.00503 0.00504 4.02969 R3 2.02954 -0.00004 0.00000 0.00007 0.00007 2.02961 R4 2.03024 0.00005 0.00000 -0.00014 -0.00014 2.03010 R5 2.61344 -0.00027 0.00000 -0.00090 -0.00090 2.61254 R6 2.03496 -0.00030 0.00000 -0.00013 -0.00013 2.03483 R7 4.01875 0.00064 0.00000 0.00585 0.00585 4.02459 R8 2.02998 -0.00004 0.00000 -0.00022 -0.00022 2.02976 R9 2.03007 -0.00001 0.00000 0.00011 0.00011 2.03018 R10 2.61429 -0.00095 0.00000 -0.00248 -0.00248 2.61181 R11 2.03055 0.00000 0.00000 -0.00017 -0.00017 2.03037 R12 2.02942 -0.00002 0.00000 0.00001 0.00001 2.02943 R13 2.61168 -0.00074 0.00000 -0.00059 -0.00058 2.61109 R14 2.03381 -0.00005 0.00000 0.00047 0.00047 2.03428 R15 2.02998 0.00008 0.00000 0.00016 0.00016 2.03014 R16 2.02941 0.00001 0.00000 -0.00010 -0.00010 2.02931 A1 1.80461 -0.00008 0.00000 0.00045 0.00041 1.80502 A2 2.08984 -0.00037 0.00000 -0.00364 -0.00364 2.08621 A3 2.07379 0.00022 0.00000 0.00230 0.00230 2.07609 A4 1.75892 0.00049 0.00000 0.00477 0.00479 1.76370 A5 1.60094 -0.00029 0.00000 -0.00363 -0.00362 1.59733 A6 2.00006 0.00011 0.00000 0.00063 0.00064 2.00070 A7 2.12602 0.00001 0.00000 -0.00181 -0.00183 2.12418 A8 2.04773 0.00006 0.00000 0.00174 0.00175 2.04948 A9 2.04810 -0.00014 0.00000 0.00040 0.00041 2.04851 A10 1.80603 0.00033 0.00000 -0.00012 -0.00016 1.80586 A11 2.07960 0.00006 0.00000 0.00408 0.00408 2.08368 A12 2.07991 -0.00016 0.00000 -0.00288 -0.00288 2.07703 A13 1.76718 -0.00001 0.00000 -0.00511 -0.00508 1.76210 A14 1.59962 -0.00021 0.00000 0.00292 0.00293 1.60255 A15 2.00033 0.00003 0.00000 -0.00016 -0.00016 2.00018 A16 1.80524 0.00011 0.00000 -0.00025 -0.00030 1.80495 A17 1.60913 -0.00047 0.00000 -0.00742 -0.00740 1.60174 A18 1.75583 0.00043 0.00000 0.00424 0.00426 1.76009 A19 2.06683 0.00014 0.00000 0.00341 0.00340 2.07024 A20 2.09263 -0.00019 0.00000 -0.00109 -0.00108 2.09155 A21 2.00128 0.00001 0.00000 -0.00066 -0.00066 2.00062 A22 2.11434 0.00021 0.00000 0.00124 0.00122 2.11556 A23 2.05035 0.00029 0.00000 0.00277 0.00277 2.05312 A24 2.05687 -0.00053 0.00000 -0.00273 -0.00273 2.05414 A25 1.80491 0.00024 0.00000 -0.00086 -0.00088 1.80403 A26 1.60040 -0.00047 0.00000 -0.00077 -0.00077 1.59963 A27 1.76170 0.00028 0.00000 -0.00216 -0.00214 1.75956 A28 2.06965 0.00013 0.00000 0.00062 0.00062 2.07027 A29 2.09113 -0.00019 0.00000 0.00130 0.00130 2.09243 A30 2.00152 0.00003 0.00000 -0.00001 -0.00002 2.00150 D1 1.13112 -0.00040 0.00000 -0.00569 -0.00570 1.12542 D2 -1.63143 -0.00019 0.00000 -0.00679 -0.00679 -1.63823 D3 3.06747 -0.00002 0.00000 -0.00116 -0.00118 3.06629 D4 0.30492 0.00019 0.00000 -0.00227 -0.00227 0.30264 D5 -0.60686 -0.00008 0.00000 -0.00241 -0.00241 -0.60927 D6 2.91378 0.00014 0.00000 -0.00351 -0.00350 2.91027 D7 -0.00866 -0.00018 0.00000 0.01310 0.01311 0.00445 D8 -2.10203 -0.00022 0.00000 0.01283 0.01283 -2.08920 D9 2.16458 -0.00018 0.00000 0.01329 0.01329 2.17787 D10 -2.17919 0.00005 0.00000 0.01494 0.01494 -2.16426 D11 2.01062 0.00000 0.00000 0.01466 0.01466 2.02529 D12 -0.00595 0.00005 0.00000 0.01512 0.01512 0.00917 D13 2.08913 -0.00006 0.00000 0.01452 0.01452 2.10365 D14 -0.00424 -0.00010 0.00000 0.01424 0.01424 0.01001 D15 -2.02081 -0.00005 0.00000 0.01470 0.01470 -2.00611 D16 -1.11451 0.00018 0.00000 -0.00902 -0.00901 -1.12351 D17 -3.05725 -0.00007 0.00000 -0.00455 -0.00453 -3.06178 D18 0.62481 0.00007 0.00000 -0.00659 -0.00659 0.61822 D19 1.64797 0.00000 0.00000 -0.00764 -0.00764 1.64033 D20 -0.29478 -0.00024 0.00000 -0.00316 -0.00316 -0.29793 D21 -2.89590 -0.00010 0.00000 -0.00520 -0.00521 -2.90112 D22 -0.02594 0.00006 0.00000 0.01660 0.01660 -0.00934 D23 2.06714 0.00009 0.00000 0.01791 0.01791 2.08505 D24 -2.19849 0.00005 0.00000 0.01612 0.01612 -2.18238 D25 2.13734 0.00026 0.00000 0.01889 0.01890 2.15624 D26 -2.05277 0.00028 0.00000 0.02020 0.02021 -2.03256 D27 -0.03521 0.00024 0.00000 0.01841 0.01841 -0.01680 D28 -2.12997 0.00024 0.00000 0.01877 0.01877 -2.11120 D29 -0.03690 0.00027 0.00000 0.02007 0.02008 -0.01682 D30 1.98066 0.00023 0.00000 0.01828 0.01828 1.99894 D31 1.14666 -0.00051 0.00000 -0.00745 -0.00746 1.13921 D32 -1.61705 -0.00028 0.00000 -0.01062 -0.01062 -1.62767 D33 -0.59908 -0.00007 0.00000 0.00034 0.00035 -0.59873 D34 2.92039 0.00016 0.00000 -0.00282 -0.00281 2.91758 D35 3.08093 0.00001 0.00000 -0.00285 -0.00286 3.07808 D36 0.31722 0.00024 0.00000 -0.00602 -0.00603 0.31119 D37 -1.12904 0.00043 0.00000 -0.00737 -0.00735 -1.13639 D38 0.60709 0.00005 0.00000 -0.00859 -0.00858 0.59851 D39 -3.06968 0.00000 0.00000 -0.00469 -0.00468 -3.07436 D40 1.63331 0.00037 0.00000 -0.00304 -0.00303 1.63028 D41 -2.91374 0.00000 0.00000 -0.00426 -0.00426 -2.91800 D42 -0.30733 -0.00006 0.00000 -0.00036 -0.00036 -0.30769 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.027025 0.001800 NO RMS Displacement 0.009730 0.001200 NO Predicted change in Energy=-2.726553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620389 -2.709041 -0.045537 2 6 0 -1.371197 -1.551446 -0.116607 3 6 0 -0.833489 -0.363726 -0.576490 4 6 0 0.661678 0.096326 0.868692 5 6 0 0.566736 -0.946033 1.771304 6 6 0 0.873063 -2.242118 1.403190 7 1 0 -1.052183 -3.594667 0.381948 8 1 0 -2.247841 -1.489876 0.505624 9 1 0 -0.066585 -0.806400 2.630518 10 1 0 1.659785 -2.401973 0.689294 11 1 0 0.732800 -3.044491 2.102981 12 1 0 0.125154 -2.892269 -0.796987 13 1 0 -1.428018 0.530342 -0.546976 14 1 0 -0.107930 -0.392422 -1.368268 15 1 0 1.437051 0.064544 0.125602 16 1 0 0.362446 1.085367 1.161222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381590 0.000000 3 C 2.414089 1.382498 0.000000 4 C 3.217078 2.796167 2.129724 0.000000 5 C 2.796135 2.772421 2.794968 1.382112 0.000000 6 C 2.132422 2.797054 3.218666 2.408047 1.381731 7 H 1.074021 2.127223 3.377189 4.098495 3.400951 8 H 2.106832 1.076785 2.107030 3.333640 3.133617 9 H 3.329866 3.131102 3.327011 2.109340 1.076495 10 H 2.415255 3.249573 3.460213 2.696275 2.117845 11 H 2.561206 3.403316 4.101138 3.375391 2.130989 12 H 1.074283 2.121271 2.713143 3.463241 3.252529 13 H 3.375991 2.126568 1.074102 2.561116 3.396049 14 H 2.716424 2.122696 1.074324 2.415608 3.258615 15 H 3.457618 3.249053 2.414891 1.074428 2.118265 16 H 4.101190 3.404577 2.559253 1.073926 2.130849 6 7 8 9 10 6 C 0.000000 7 H 2.564935 0.000000 8 H 3.333397 2.423848 0.000000 9 H 2.109635 3.715091 3.120928 0.000000 10 H 1.074306 2.978548 4.016865 3.048699 0.000000 11 H 1.073864 2.539845 3.721909 2.434413 1.808492 12 H 2.413056 1.808140 3.048706 4.016890 2.191919 13 H 4.096908 4.244979 2.421024 3.706325 4.434114 14 H 3.473428 3.769515 3.048786 4.020371 3.375896 15 H 2.696480 4.433037 4.017346 3.048618 2.539895 16 H 3.375120 4.950874 3.724954 2.433450 3.750647 11 12 13 14 15 11 H 0.000000 12 H 2.966853 0.000000 13 H 4.946801 3.766845 0.000000 14 H 4.448581 2.574864 1.807940 0.000000 15 H 3.751279 3.363775 2.979588 2.197142 0.000000 16 H 4.252035 4.439873 2.536090 2.967059 1.808138 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 1.063135 1.208506 -0.179708 2 6 0 1.387524 0.002894 0.411952 3 6 0 1.066244 -1.205580 -0.177684 4 6 0 -1.063477 -1.205435 -0.180568 5 6 0 -1.384881 -0.002542 0.419417 6 6 0 -1.069278 1.202604 -0.178245 7 1 0 1.266860 2.125506 0.340992 8 1 0 1.566000 0.003667 1.473843 9 1 0 -1.554906 -0.004454 1.482398 10 1 0 -1.101173 1.269399 -1.249998 11 1 0 -1.272976 2.123818 0.334645 12 1 0 1.090682 1.286189 -1.250825 13 1 0 1.269697 -2.119465 0.348733 14 1 0 1.101793 -1.288650 -1.248201 15 1 0 -1.095269 -1.270488 -1.252553 16 1 0 -1.266309 -2.128209 0.329984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369655 3.7794409 2.3905169 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 229.0724704700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000029 0.000169 0.007273 Ang= -0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602764386 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.001038796 -0.000043972 -0.000683419 2 6 -0.000014401 -0.000299818 -0.000521245 3 6 -0.000674757 0.000119286 0.000125706 4 6 -0.000259052 0.000248201 0.000048658 5 6 0.001130056 -0.000381704 -0.000099304 6 6 0.000079375 0.000500106 0.000892263 7 1 -0.000019271 -0.000053523 -0.000120641 8 1 0.000390537 -0.000014917 0.000045992 9 1 0.000186154 -0.000082757 -0.000145220 10 1 -0.000041030 -0.000198946 -0.000009032 11 1 0.000016465 0.000217311 0.000283680 12 1 0.000061053 0.000185584 0.000003636 13 1 -0.000057709 -0.000029015 -0.000390210 14 1 0.000255342 -0.000220011 0.000255844 15 1 -0.000029048 0.000136632 0.000000848 16 1 0.000015083 -0.000082455 0.000312444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130056 RMS 0.000351005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168935 RMS 0.000221612 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18969 0.00291 0.01254 0.01878 0.02116 Eigenvalues --- 0.02332 0.03049 0.04149 0.04249 0.04857 Eigenvalues --- 0.04965 0.05677 0.05954 0.06110 0.06206 Eigenvalues --- 0.06392 0.06955 0.07388 0.07505 0.07690 Eigenvalues --- 0.08219 0.09624 0.09710 0.12433 0.15732 Eigenvalues --- 0.17310 0.20239 0.27110 0.30900 0.36193 Eigenvalues --- 0.37926 0.38186 0.38243 0.38581 0.38715 Eigenvalues --- 0.38818 0.38935 0.38984 0.40762 0.41941 Eigenvalues --- 0.46149 0.508321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61729 -0.51921 -0.24188 -0.21904 0.20590 R13 D17 D20 D4 D35 1 0.19005 0.11416 0.10486 0.10250 -0.09812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06478 0.20590 -0.00047 -0.18969 2 R2 -0.57959 -0.51921 0.00020 0.00291 3 R3 0.00417 -0.00313 -0.00002 0.01254 4 R4 0.00346 -0.00332 -0.00008 0.01878 5 R5 -0.06485 -0.24188 0.00001 0.02116 6 R6 0.00000 -0.00359 0.00006 0.02332 7 R7 0.57912 0.61729 0.00007 0.03049 8 R8 -0.00417 0.00007 -0.00011 0.04149 9 R9 -0.00347 0.00195 -0.00007 0.04249 10 R10 -0.06433 -0.21904 0.00009 0.04857 11 R11 -0.00347 0.00284 0.00003 0.04965 12 R12 -0.00418 0.00132 0.00000 0.05677 13 R13 0.06430 0.19005 -0.00011 0.05954 14 R14 0.00000 0.00181 0.00000 0.06110 15 R15 0.00346 -0.00240 0.00000 0.06206 16 R16 0.00416 -0.00237 0.00000 0.06392 17 A1 0.10857 0.08782 -0.00005 0.06955 18 A2 -0.04641 -0.02149 -0.00005 0.07388 19 A3 -0.02043 -0.04944 0.00005 0.07505 20 A4 0.04629 -0.01203 0.00000 0.07690 21 A5 0.00843 0.05423 0.00001 0.08219 22 A6 -0.01840 0.00347 -0.00009 0.09624 23 A7 0.00020 -0.00636 0.00011 0.09710 24 A8 -0.00991 0.00317 0.00003 0.12433 25 A9 0.00970 -0.00019 -0.00011 0.15732 26 A10 -0.10822 -0.08709 -0.00004 0.17310 27 A11 0.04623 0.04554 -0.00057 0.20239 28 A12 0.02113 0.04262 0.00147 0.27110 29 A13 -0.04654 -0.02897 0.00021 0.30900 30 A14 -0.00875 -0.03915 0.00000 0.36193 31 A15 0.01865 -0.00804 -0.00002 0.37926 32 A16 -0.10771 -0.09669 -0.00001 0.38186 33 A17 -0.00971 -0.02702 -0.00001 0.38243 34 A18 -0.04575 0.00737 -0.00001 0.38581 35 A19 0.02105 0.03468 0.00001 0.38715 36 A20 0.04579 0.03217 0.00002 0.38818 37 A21 0.01857 -0.00630 0.00002 0.38935 38 A22 -0.00024 0.00343 0.00002 0.38984 39 A23 0.01013 0.00511 -0.00069 0.40762 40 A24 -0.00999 -0.01076 -0.00035 0.41941 41 A25 0.10804 0.09750 0.00022 0.46149 42 A26 0.00951 0.02626 -0.00089 0.50832 43 A27 0.04554 -0.00537 0.000001000.00000 44 A28 -0.02089 -0.03047 0.000001000.00000 45 A29 -0.04550 -0.03124 0.000001000.00000 46 A30 -0.01839 0.00036 0.000001000.00000 47 D1 0.05420 0.05619 0.000001000.00000 48 D2 0.05226 0.06619 0.000001000.00000 49 D3 0.16572 0.09250 0.000001000.00000 50 D4 0.16379 0.10250 0.000001000.00000 51 D5 -0.01419 -0.04459 0.000001000.00000 52 D6 -0.01613 -0.03459 0.000001000.00000 53 D7 -0.00026 -0.01156 0.000001000.00000 54 D8 0.00035 -0.00405 0.000001000.00000 55 D9 0.01146 -0.00967 0.000001000.00000 56 D10 -0.01191 -0.01782 0.000001000.00000 57 D11 -0.01130 -0.01031 0.000001000.00000 58 D12 -0.00019 -0.01593 0.000001000.00000 59 D13 -0.00063 -0.03233 0.000001000.00000 60 D14 -0.00002 -0.02481 0.000001000.00000 61 D15 0.01109 -0.03044 0.000001000.00000 62 D16 0.05508 0.03918 0.000001000.00000 63 D17 0.16625 0.11416 0.000001000.00000 64 D18 -0.01355 -0.04568 0.000001000.00000 65 D19 0.05299 0.02988 0.000001000.00000 66 D20 0.16415 0.10486 0.000001000.00000 67 D21 -0.01565 -0.05498 0.000001000.00000 68 D22 -0.00023 0.00530 0.000001000.00000 69 D23 0.00019 0.01676 0.000001000.00000 70 D24 0.01129 0.00509 0.000001000.00000 71 D25 -0.01168 0.00884 0.000001000.00000 72 D26 -0.01126 0.02030 0.000001000.00000 73 D27 -0.00016 0.00863 0.000001000.00000 74 D28 -0.00047 -0.01211 0.000001000.00000 75 D29 -0.00005 -0.00064 0.000001000.00000 76 D30 0.01104 -0.01232 0.000001000.00000 77 D31 -0.05532 -0.05431 0.000001000.00000 78 D32 -0.05298 -0.04543 0.000001000.00000 79 D33 0.01311 0.02357 0.000001000.00000 80 D34 0.01544 0.03246 0.000001000.00000 81 D35 -0.16668 -0.09812 0.000001000.00000 82 D36 -0.16434 -0.08923 0.000001000.00000 83 D37 -0.05478 -0.03759 0.000001000.00000 84 D38 0.01359 0.04123 0.000001000.00000 85 D39 -0.16636 -0.08498 0.000001000.00000 86 D40 -0.05296 -0.04321 0.000001000.00000 87 D41 0.01541 0.03561 0.000001000.00000 88 D42 -0.16454 -0.09059 0.000001000.00000 RFO step: Lambda0=1.160378917D-06 Lambda=-2.87038672D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869982 RMS(Int)= 0.00003320 Iteration 2 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00037 0.00000 0.00070 0.00070 2.61153 R2 4.02969 0.00117 0.00000 0.00287 0.00287 4.03257 R3 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R4 2.03010 0.00001 0.00000 -0.00005 -0.00005 2.03005 R5 2.61254 -0.00013 0.00000 -0.00116 -0.00116 2.61139 R6 2.03483 -0.00029 0.00000 -0.00001 -0.00001 2.03482 R7 4.02459 0.00055 0.00000 0.00613 0.00613 4.03072 R8 2.02976 0.00000 0.00000 -0.00014 -0.00014 2.02962 R9 2.03018 -0.00001 0.00000 0.00003 0.00003 2.03021 R10 2.61181 0.00006 0.00000 0.00009 0.00008 2.61190 R11 2.03037 -0.00003 0.00000 -0.00025 -0.00025 2.03013 R12 2.02943 0.00000 0.00000 0.00004 0.00004 2.02947 R13 2.61109 -0.00053 0.00000 -0.00052 -0.00051 2.61058 R14 2.03428 -0.00024 0.00000 -0.00022 -0.00022 2.03406 R15 2.03014 0.00001 0.00000 0.00006 0.00006 2.03020 R16 2.02931 0.00002 0.00000 0.00004 0.00004 2.02935 A1 1.80502 -0.00002 0.00000 0.00071 0.00069 1.80570 A2 2.08621 -0.00007 0.00000 -0.00082 -0.00082 2.08539 A3 2.07609 0.00002 0.00000 0.00012 0.00012 2.07621 A4 1.76370 0.00019 0.00000 0.00177 0.00178 1.76549 A5 1.59733 -0.00015 0.00000 -0.00106 -0.00106 1.59627 A6 2.00070 0.00004 0.00000 -0.00003 -0.00004 2.00066 A7 2.12418 0.00036 0.00000 0.00004 0.00002 2.12421 A8 2.04948 -0.00022 0.00000 -0.00046 -0.00045 2.04903 A9 2.04851 -0.00017 0.00000 0.00062 0.00063 2.04913 A10 1.80586 0.00009 0.00000 -0.00111 -0.00114 1.80472 A11 2.08368 -0.00004 0.00000 0.00225 0.00225 2.08593 A12 2.07703 -0.00003 0.00000 -0.00176 -0.00176 2.07528 A13 1.76210 0.00025 0.00000 0.00040 0.00042 1.76251 A14 1.60255 -0.00029 0.00000 -0.00172 -0.00172 1.60083 A15 2.00018 0.00005 0.00000 0.00066 0.00066 2.00084 A16 1.80495 0.00010 0.00000 0.00053 0.00049 1.80544 A17 1.60174 -0.00019 0.00000 -0.00353 -0.00352 1.59822 A18 1.76009 0.00025 0.00000 0.00246 0.00248 1.76257 A19 2.07024 0.00001 0.00000 0.00239 0.00239 2.07263 A20 2.09155 -0.00014 0.00000 -0.00229 -0.00228 2.08927 A21 2.00062 0.00005 0.00000 0.00022 0.00022 2.00084 A22 2.11556 0.00040 0.00000 0.00271 0.00270 2.11826 A23 2.05312 -0.00017 0.00000 -0.00135 -0.00135 2.05177 A24 2.05414 -0.00028 0.00000 -0.00137 -0.00136 2.05278 A25 1.80403 0.00004 0.00000 -0.00021 -0.00024 1.80379 A26 1.59963 -0.00028 0.00000 0.00023 0.00023 1.59986 A27 1.75956 0.00036 0.00000 0.00085 0.00087 1.76042 A28 2.07027 0.00009 0.00000 0.00023 0.00024 2.07051 A29 2.09243 -0.00019 0.00000 -0.00066 -0.00066 2.09178 A30 2.00150 0.00004 0.00000 0.00002 0.00002 2.00152 D1 1.12542 -0.00024 0.00000 -0.00454 -0.00455 1.12087 D2 -1.63823 -0.00011 0.00000 -0.00526 -0.00527 -1.64349 D3 3.06629 -0.00006 0.00000 -0.00223 -0.00223 3.06406 D4 0.30264 0.00007 0.00000 -0.00295 -0.00295 0.29969 D5 -0.60927 -0.00006 0.00000 -0.00374 -0.00374 -0.61301 D6 2.91027 0.00007 0.00000 -0.00447 -0.00446 2.90581 D7 0.00445 -0.00007 0.00000 0.01085 0.01085 0.01530 D8 -2.08920 -0.00009 0.00000 0.01057 0.01058 -2.07862 D9 2.17787 -0.00011 0.00000 0.01040 0.01040 2.18827 D10 -2.16426 -0.00006 0.00000 0.01072 0.01073 -2.15353 D11 2.02529 -0.00008 0.00000 0.01045 0.01045 2.03574 D12 0.00917 -0.00010 0.00000 0.01027 0.01027 0.01944 D13 2.10365 -0.00009 0.00000 0.01079 0.01079 2.11444 D14 0.01001 -0.00011 0.00000 0.01051 0.01051 0.02052 D15 -2.00611 -0.00013 0.00000 0.01033 0.01033 -1.99577 D16 -1.12351 0.00023 0.00000 -0.00739 -0.00738 -1.13090 D17 -3.06178 -0.00011 0.00000 -0.00818 -0.00817 -3.06995 D18 0.61822 -0.00008 0.00000 -0.01071 -0.01071 0.60751 D19 1.64033 0.00009 0.00000 -0.00689 -0.00689 1.63345 D20 -0.29793 -0.00025 0.00000 -0.00768 -0.00767 -0.30561 D21 -2.90112 -0.00022 0.00000 -0.01020 -0.01021 -2.91133 D22 -0.00934 0.00004 0.00000 0.01516 0.01516 0.00583 D23 2.08505 0.00002 0.00000 0.01671 0.01671 2.10176 D24 -2.18238 0.00006 0.00000 0.01644 0.01644 -2.16594 D25 2.15624 0.00014 0.00000 0.01736 0.01736 2.17360 D26 -2.03256 0.00011 0.00000 0.01891 0.01891 -2.01365 D27 -0.01680 0.00015 0.00000 0.01864 0.01864 0.00184 D28 -2.11120 0.00015 0.00000 0.01770 0.01770 -2.09350 D29 -0.01682 0.00012 0.00000 0.01925 0.01925 0.00243 D30 1.99894 0.00016 0.00000 0.01898 0.01898 2.01792 D31 1.13921 -0.00036 0.00000 -0.00904 -0.00904 1.13017 D32 -1.62767 -0.00017 0.00000 -0.00869 -0.00868 -1.63636 D33 -0.59873 -0.00020 0.00000 -0.00596 -0.00595 -0.60468 D34 2.91758 -0.00001 0.00000 -0.00560 -0.00559 2.91198 D35 3.07808 -0.00004 0.00000 -0.00669 -0.00670 3.07138 D36 0.31119 0.00015 0.00000 -0.00634 -0.00634 0.30485 D37 -1.13639 0.00043 0.00000 -0.00351 -0.00349 -1.13989 D38 0.59851 0.00015 0.00000 -0.00329 -0.00328 0.59523 D39 -3.07436 0.00004 0.00000 -0.00411 -0.00410 -3.07846 D40 1.63028 0.00027 0.00000 -0.00386 -0.00385 1.62643 D41 -2.91800 -0.00001 0.00000 -0.00363 -0.00364 -2.92164 D42 -0.30769 -0.00012 0.00000 -0.00446 -0.00445 -0.31214 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.029522 0.001800 NO RMS Displacement 0.008699 0.001200 NO Predicted change in Energy=-1.389599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625607 -2.710149 -0.042325 2 6 0 -1.372092 -1.549568 -0.117372 3 6 0 -0.830020 -0.366043 -0.581092 4 6 0 0.658326 0.099707 0.874056 5 6 0 0.569289 -0.947754 1.771415 6 6 0 0.876932 -2.241955 1.398815 7 1 0 -1.060897 -3.591604 0.390203 8 1 0 -2.248769 -1.483172 0.504307 9 1 0 -0.061947 -0.813226 2.632826 10 1 0 1.659682 -2.398376 0.679765 11 1 0 0.743708 -3.045615 2.098536 12 1 0 0.116823 -2.900628 -0.795017 13 1 0 -1.421806 0.530052 -0.562598 14 1 0 -0.097359 -0.402827 -1.365986 15 1 0 1.433724 0.078940 0.130792 16 1 0 0.351094 1.084334 1.173185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381962 0.000000 3 C 2.413894 1.381887 0.000000 4 C 3.222348 2.797433 2.132968 0.000000 5 C 2.797046 2.774645 2.798346 1.382156 0.000000 6 C 2.133943 2.799344 3.217570 2.409676 1.381460 7 H 1.074021 2.127060 3.376531 4.100685 3.399294 8 H 2.106877 1.076780 2.106874 3.330679 3.135870 9 H 3.327532 3.134050 3.334543 2.108438 1.076377 10 H 2.416850 3.247700 3.452355 2.698311 2.117773 11 H 2.563367 3.409547 4.103307 3.376343 2.130364 12 H 1.074258 2.121658 2.714111 3.475779 3.256534 13 H 3.376910 2.127327 1.074030 2.564395 3.405288 14 H 2.711984 2.121084 1.074339 2.416896 3.253406 15 H 3.471287 3.253648 2.414399 1.074297 2.119668 16 H 4.102379 3.401816 2.564393 1.073947 2.129524 6 7 8 9 10 6 C 0.000000 7 H 2.567885 0.000000 8 H 3.338547 2.422714 0.000000 9 H 2.108446 3.707647 3.124358 0.000000 10 H 1.074337 2.984827 4.018006 3.048140 0.000000 11 H 1.073885 2.544230 3.733324 2.432717 1.808546 12 H 2.413403 1.808098 3.048516 4.017377 2.192636 13 H 4.100654 4.245720 2.423887 3.723487 4.428852 14 H 3.460600 3.765754 3.048558 4.019973 3.354773 15 H 2.702675 4.445596 4.017519 3.048469 2.547454 16 H 3.375147 4.946836 3.714670 2.429380 3.753017 11 12 13 14 15 11 H 0.000000 12 H 2.964229 0.000000 13 H 4.955450 3.767090 0.000000 14 H 4.437864 2.571165 1.808275 0.000000 15 H 3.756459 3.386618 2.972935 2.194689 0.000000 16 H 4.250518 4.450689 2.542312 2.976600 1.808172 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 1.071793 1.203727 -0.173616 2 6 0 1.388182 -0.007170 0.412427 3 6 0 1.060442 -1.210121 -0.183481 4 6 0 -1.072488 -1.201598 -0.174155 5 6 0 -1.386420 0.007407 0.417546 6 6 0 -1.062121 1.208037 -0.183909 7 1 0 1.278879 2.116264 0.353558 8 1 0 1.565918 -0.012306 1.474424 9 1 0 -1.558339 0.012041 1.480094 10 1 0 -1.088046 1.270238 -1.256130 11 1 0 -1.265127 2.132252 0.323874 12 1 0 1.104486 1.287796 -1.244080 13 1 0 1.263684 -2.129381 0.333427 14 1 0 1.087728 -1.283291 -1.254978 15 1 0 -1.106930 -1.277124 -1.245240 16 1 0 -1.278571 -2.118187 0.346186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360141 3.7736450 2.3874097 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 229.0002168000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000013 0.000118 0.002936 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602781129 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694599 0.000067306 -0.000426248 2 6 -0.000018134 -0.000360874 -0.000210074 3 6 -0.000577940 -0.000026918 -0.000087390 4 6 -0.000155418 0.000050095 0.000281129 5 6 0.000707652 0.000153540 -0.000241487 6 6 0.000115712 0.000173575 0.000510374 7 1 0.000019111 -0.000078765 -0.000118042 8 1 0.000308405 0.000037551 -0.000061360 9 1 0.000118707 -0.000065174 -0.000025432 10 1 -0.000004926 -0.000194720 0.000027898 11 1 -0.000076507 0.000152993 0.000175332 12 1 0.000081721 0.000196683 0.000020348 13 1 0.000002045 0.000001854 -0.000147116 14 1 0.000122334 -0.000094698 0.000139593 15 1 -0.000011578 0.000013316 -0.000019312 16 1 0.000063416 -0.000025763 0.000181787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707652 RMS 0.000231205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709896 RMS 0.000143697 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18811 0.00381 0.01271 0.01846 0.02126 Eigenvalues --- 0.02599 0.03063 0.04116 0.04243 0.04826 Eigenvalues --- 0.05001 0.05669 0.05905 0.06112 0.06243 Eigenvalues --- 0.06392 0.06951 0.07383 0.07491 0.07690 Eigenvalues --- 0.08220 0.09617 0.09686 0.12445 0.15686 Eigenvalues --- 0.17312 0.19745 0.24577 0.30886 0.36193 Eigenvalues --- 0.37925 0.38187 0.38242 0.38581 0.38715 Eigenvalues --- 0.38818 0.38935 0.38984 0.40256 0.41851 Eigenvalues --- 0.46165 0.505591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61822 -0.51830 -0.24272 -0.21952 0.20542 R13 D17 D20 D4 A16 1 0.18929 0.11968 0.11651 0.10053 -0.09752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06479 0.20542 -0.00012 -0.18811 2 R2 -0.57948 -0.51830 0.00003 0.00381 3 R3 0.00417 -0.00316 -0.00005 0.01271 4 R4 0.00346 -0.00347 -0.00014 0.01846 5 R5 -0.06468 -0.24272 0.00001 0.02126 6 R6 0.00000 -0.00416 0.00003 0.02599 7 R7 0.57935 0.61822 0.00006 0.03063 8 R8 -0.00417 0.00002 -0.00008 0.04116 9 R9 -0.00347 0.00193 -0.00003 0.04243 10 R10 -0.06446 -0.21952 0.00003 0.04826 11 R11 -0.00347 0.00280 0.00005 0.05001 12 R12 -0.00418 0.00131 0.00004 0.05669 13 R13 0.06431 0.18929 -0.00009 0.05905 14 R14 0.00000 0.00136 0.00004 0.06112 15 R15 0.00346 -0.00246 -0.00003 0.06243 16 R16 0.00417 -0.00251 -0.00003 0.06392 17 A1 0.10838 0.08789 -0.00003 0.06951 18 A2 -0.04631 -0.02296 -0.00003 0.07383 19 A3 -0.02073 -0.04978 -0.00001 0.07491 20 A4 0.04629 -0.00924 -0.00003 0.07690 21 A5 0.00866 0.05209 -0.00001 0.08220 22 A6 -0.01846 0.00475 -0.00012 0.09617 23 A7 -0.00057 -0.00789 0.00002 0.09686 24 A8 -0.00952 0.00552 0.00000 0.12445 25 A9 0.01011 0.00089 -0.00011 0.15686 26 A10 -0.10829 -0.08771 -0.00012 0.17312 27 A11 0.04636 0.04677 0.00060 0.19745 28 A12 0.02070 0.04226 0.00088 0.24577 29 A13 -0.04643 -0.03383 0.00001 0.30886 30 A14 -0.00872 -0.03650 0.00008 0.36193 31 A15 0.01855 -0.00779 0.00000 0.37925 32 A16 -0.10791 -0.09752 -0.00002 0.38187 33 A17 -0.00939 -0.02610 -0.00002 0.38242 34 A18 -0.04587 0.00832 -0.00001 0.38581 35 A19 0.02103 0.03417 -0.00002 0.38715 36 A20 0.04579 0.03131 0.00000 0.38818 37 A21 0.01848 -0.00543 0.00004 0.38935 38 A22 0.00057 0.00352 0.00002 0.38984 39 A23 0.00968 0.00684 -0.00043 0.40256 40 A24 -0.01030 -0.01098 -0.00027 0.41851 41 A25 0.10804 0.09613 -0.00008 0.46165 42 A26 0.00936 0.02822 -0.00054 0.50559 43 A27 0.04579 -0.01165 0.000001000.00000 44 A28 -0.02065 -0.02980 0.000001000.00000 45 A29 -0.04587 -0.03011 0.000001000.00000 46 A30 -0.01843 0.00146 0.000001000.00000 47 D1 0.05457 0.05731 0.000001000.00000 48 D2 0.05243 0.06144 0.000001000.00000 49 D3 0.16596 0.09641 0.000001000.00000 50 D4 0.16382 0.10053 0.000001000.00000 51 D5 -0.01387 -0.04085 0.000001000.00000 52 D6 -0.01601 -0.03672 0.000001000.00000 53 D7 0.00035 -0.01049 0.000001000.00000 54 D8 0.00073 -0.00403 0.000001000.00000 55 D9 0.01184 -0.01048 0.000001000.00000 56 D10 -0.01169 -0.01653 0.000001000.00000 57 D11 -0.01131 -0.01007 0.000001000.00000 58 D12 -0.00020 -0.01652 0.000001000.00000 59 D13 -0.00039 -0.03229 0.000001000.00000 60 D14 -0.00001 -0.02583 0.000001000.00000 61 D15 0.01110 -0.03228 0.000001000.00000 62 D16 0.05464 0.03850 0.000001000.00000 63 D17 0.16605 0.11968 0.000001000.00000 64 D18 -0.01381 -0.04344 0.000001000.00000 65 D19 0.05275 0.03533 0.000001000.00000 66 D20 0.16416 0.11651 0.000001000.00000 67 D21 -0.01570 -0.04661 0.000001000.00000 68 D22 -0.00066 0.00469 0.000001000.00000 69 D23 0.00014 0.01607 0.000001000.00000 70 D24 0.01132 0.00557 0.000001000.00000 71 D25 -0.01204 0.00722 0.000001000.00000 72 D26 -0.01123 0.01861 0.000001000.00000 73 D27 -0.00005 0.00811 0.000001000.00000 74 D28 -0.00084 -0.01340 0.000001000.00000 75 D29 -0.00004 -0.00202 0.000001000.00000 76 D30 0.01114 -0.01252 0.000001000.00000 77 D31 -0.05507 -0.05103 0.000001000.00000 78 D32 -0.05281 -0.04686 0.000001000.00000 79 D33 0.01337 0.02669 0.000001000.00000 80 D34 0.01564 0.03086 0.000001000.00000 81 D35 -0.16644 -0.09443 0.000001000.00000 82 D36 -0.16417 -0.09026 0.000001000.00000 83 D37 -0.05471 -0.04003 0.000001000.00000 84 D38 0.01360 0.04057 0.000001000.00000 85 D39 -0.16633 -0.07909 0.000001000.00000 86 D40 -0.05287 -0.04053 0.000001000.00000 87 D41 0.01545 0.04007 0.000001000.00000 88 D42 -0.16449 -0.07959 0.000001000.00000 RFO step: Lambda0=7.379374979D-08 Lambda=-8.74263384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139343 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 -0.00032 0.00000 -0.00042 -0.00042 2.61111 R2 4.03257 0.00071 0.00000 0.00299 0.00299 4.03556 R3 2.02961 0.00001 0.00000 0.00000 0.00000 2.02961 R4 2.03005 0.00001 0.00000 -0.00001 -0.00001 2.03005 R5 2.61139 -0.00011 0.00000 -0.00017 -0.00017 2.61122 R6 2.03482 -0.00028 0.00000 -0.00037 -0.00037 2.03445 R7 4.03072 0.00048 0.00000 0.00321 0.00321 4.03394 R8 2.02962 0.00000 0.00000 -0.00006 -0.00006 2.02956 R9 2.03021 -0.00002 0.00000 -0.00004 -0.00004 2.03017 R10 2.61190 -0.00019 0.00000 -0.00045 -0.00045 2.61145 R11 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R12 2.02947 0.00001 0.00000 0.00000 0.00000 2.02947 R13 2.61058 -0.00016 0.00000 0.00013 0.00013 2.61071 R14 2.03406 -0.00010 0.00000 0.00013 0.00013 2.03419 R15 2.03020 0.00001 0.00000 0.00003 0.00003 2.03023 R16 2.02935 0.00001 0.00000 0.00003 0.00003 2.02938 A1 1.80570 0.00000 0.00000 -0.00031 -0.00031 1.80539 A2 2.08539 -0.00005 0.00000 0.00031 0.00031 2.08570 A3 2.07621 0.00003 0.00000 0.00024 0.00024 2.07645 A4 1.76549 0.00011 0.00000 -0.00036 -0.00036 1.76512 A5 1.59627 -0.00013 0.00000 -0.00038 -0.00038 1.59588 A6 2.00066 0.00003 0.00000 -0.00002 -0.00002 2.00064 A7 2.12421 0.00020 0.00000 -0.00005 -0.00005 2.12415 A8 2.04903 -0.00008 0.00000 0.00000 0.00000 2.04903 A9 2.04913 -0.00014 0.00000 -0.00034 -0.00034 2.04880 A10 1.80472 0.00007 0.00000 -0.00015 -0.00015 1.80457 A11 2.08593 0.00001 0.00000 0.00100 0.00100 2.08693 A12 2.07528 -0.00003 0.00000 -0.00065 -0.00065 2.07462 A13 1.76251 0.00009 0.00000 0.00026 0.00026 1.76277 A14 1.60083 -0.00017 0.00000 -0.00110 -0.00110 1.59973 A15 2.00084 0.00002 0.00000 0.00010 0.00010 2.00094 A16 1.80544 0.00005 0.00000 0.00014 0.00014 1.80558 A17 1.59822 -0.00014 0.00000 -0.00185 -0.00185 1.59637 A18 1.76257 0.00019 0.00000 0.00124 0.00124 1.76381 A19 2.07263 0.00000 0.00000 0.00044 0.00044 2.07307 A20 2.08927 -0.00009 0.00000 -0.00018 -0.00018 2.08909 A21 2.00084 0.00004 0.00000 -0.00005 -0.00005 2.00079 A22 2.11826 0.00023 0.00000 0.00116 0.00116 2.11941 A23 2.05177 -0.00007 0.00000 -0.00027 -0.00027 2.05150 A24 2.05278 -0.00018 0.00000 -0.00110 -0.00110 2.05168 A25 1.80379 0.00004 0.00000 0.00036 0.00036 1.80415 A26 1.59986 -0.00018 0.00000 -0.00093 -0.00093 1.59893 A27 1.76042 0.00019 0.00000 0.00130 0.00130 1.76172 A28 2.07051 0.00005 0.00000 0.00049 0.00049 2.07100 A29 2.09178 -0.00010 0.00000 -0.00053 -0.00053 2.09124 A30 2.00152 0.00002 0.00000 -0.00034 -0.00034 2.00118 D1 1.12087 -0.00015 0.00000 0.00043 0.00043 1.12131 D2 -1.64349 -0.00006 0.00000 0.00166 0.00167 -1.64183 D3 3.06406 -0.00003 0.00000 -0.00009 -0.00009 3.06397 D4 0.29969 0.00006 0.00000 0.00114 0.00114 0.30083 D5 -0.61301 0.00000 0.00000 0.00100 0.00100 -0.61201 D6 2.90581 0.00008 0.00000 0.00223 0.00223 2.90804 D7 0.01530 -0.00009 0.00000 -0.00010 -0.00010 0.01520 D8 -2.07862 -0.00010 0.00000 -0.00040 -0.00040 -2.07902 D9 2.18827 -0.00011 0.00000 0.00000 0.00000 2.18827 D10 -2.15353 -0.00009 0.00000 -0.00016 -0.00016 -2.15369 D11 2.03574 -0.00010 0.00000 -0.00047 -0.00047 2.03527 D12 0.01944 -0.00010 0.00000 -0.00006 -0.00006 0.01938 D13 2.11444 -0.00010 0.00000 -0.00001 -0.00001 2.11443 D14 0.02052 -0.00012 0.00000 -0.00032 -0.00032 0.02020 D15 -1.99577 -0.00012 0.00000 0.00009 0.00009 -1.99569 D16 -1.13090 0.00015 0.00000 -0.00162 -0.00162 -1.13252 D17 -3.06995 -0.00002 0.00000 -0.00231 -0.00231 -3.07226 D18 0.60751 -0.00003 0.00000 -0.00324 -0.00324 0.60427 D19 1.63345 0.00007 0.00000 -0.00278 -0.00278 1.63066 D20 -0.30561 -0.00009 0.00000 -0.00347 -0.00347 -0.30908 D21 -2.91133 -0.00011 0.00000 -0.00441 -0.00441 -2.91573 D22 0.00583 -0.00001 0.00000 0.00222 0.00222 0.00804 D23 2.10176 -0.00004 0.00000 0.00216 0.00216 2.10392 D24 -2.16594 -0.00001 0.00000 0.00184 0.00184 -2.16410 D25 2.17360 0.00007 0.00000 0.00336 0.00336 2.17697 D26 -2.01365 0.00004 0.00000 0.00331 0.00331 -2.01034 D27 0.00184 0.00007 0.00000 0.00298 0.00298 0.00482 D28 -2.09350 0.00006 0.00000 0.00325 0.00325 -2.09025 D29 0.00243 0.00004 0.00000 0.00319 0.00319 0.00562 D30 2.01792 0.00007 0.00000 0.00287 0.00287 2.02079 D31 1.13017 -0.00024 0.00000 -0.00228 -0.00228 1.12788 D32 -1.63636 -0.00012 0.00000 -0.00141 -0.00141 -1.63777 D33 -0.60468 -0.00011 0.00000 -0.00031 -0.00031 -0.60500 D34 2.91198 0.00001 0.00000 0.00056 0.00056 2.91254 D35 3.07138 -0.00001 0.00000 -0.00073 -0.00073 3.07065 D36 0.30485 0.00011 0.00000 0.00014 0.00014 0.30500 D37 -1.13989 0.00028 0.00000 0.00106 0.00107 -1.13882 D38 0.59523 0.00011 0.00000 0.00033 0.00034 0.59557 D39 -3.07846 0.00006 0.00000 -0.00055 -0.00055 -3.07901 D40 1.62643 0.00018 0.00000 0.00036 0.00036 1.62679 D41 -2.92164 0.00002 0.00000 -0.00037 -0.00037 -2.92201 D42 -0.31214 -0.00004 0.00000 -0.00125 -0.00125 -0.31340 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.005944 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-4.335113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626712 -2.710362 -0.043121 2 6 0 -1.372613 -1.549650 -0.117859 3 6 0 -0.830275 -0.366537 -0.582052 4 6 0 0.658006 0.100539 0.875229 5 6 0 0.570338 -0.947572 1.771597 6 6 0 0.877234 -2.241974 1.398831 7 1 0 -1.061813 -3.591714 0.389812 8 1 0 -2.248073 -1.482325 0.505098 9 1 0 -0.060439 -0.813917 2.633567 10 1 0 1.659199 -2.399246 0.679090 11 1 0 0.744991 -3.045049 2.099435 12 1 0 0.115873 -2.901046 -0.795603 13 1 0 -1.421507 0.529927 -0.565744 14 1 0 -0.095947 -0.404699 -1.365293 15 1 0 1.432375 0.081073 0.130865 16 1 0 0.350445 1.084670 1.175658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381740 0.000000 3 C 2.413586 1.381796 0.000000 4 C 3.224133 2.798706 2.134669 0.000000 5 C 2.798850 2.776256 2.799819 1.381918 0.000000 6 C 2.135525 2.800262 3.218190 2.410308 1.381527 7 H 1.074023 2.127053 3.376373 4.101967 3.400696 8 H 2.106521 1.076587 2.106426 3.329827 3.135829 9 H 3.328938 3.135832 3.336615 2.108114 1.076446 10 H 2.417389 3.247895 3.452516 2.699960 2.118147 11 H 2.565956 3.411284 4.104420 3.376532 2.130116 12 H 1.074255 2.121603 2.713768 3.477801 3.257778 13 H 3.377026 2.127823 1.073996 2.566155 3.407875 14 H 2.710338 2.120585 1.074319 2.417365 3.252496 15 H 3.473071 3.254086 2.414165 1.074293 2.119722 16 H 4.103965 3.403197 2.567031 1.073948 2.129202 6 7 8 9 10 6 C 0.000000 7 H 2.569011 0.000000 8 H 3.338168 2.422814 0.000000 9 H 2.107878 3.708550 3.124562 0.000000 10 H 1.074352 2.984889 4.017187 3.048016 0.000000 11 H 1.073901 2.546800 3.733959 2.431454 1.808374 12 H 2.414454 1.808086 3.048415 4.018258 2.192801 13 H 4.102096 4.246221 2.424680 3.727467 4.429493 14 H 3.458764 3.764354 3.048162 4.019901 3.352351 15 H 2.704158 4.447178 4.016213 3.048446 2.550291 16 H 3.375481 4.947787 3.713679 2.428777 3.754609 11 12 13 14 15 11 H 0.000000 12 H 2.966104 0.000000 13 H 4.957554 3.766689 0.000000 14 H 4.436549 2.569273 1.808290 0.000000 15 H 3.757713 3.388887 2.971763 2.193224 0.000000 16 H 4.250131 4.452732 2.545591 2.978912 1.808140 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 1.075212 1.201824 -0.172959 2 6 0 1.388629 -0.009695 0.412871 3 6 0 1.059172 -1.211685 -0.183820 4 6 0 -1.075441 -1.200201 -0.173483 5 6 0 -1.387556 0.009830 0.416522 6 6 0 -1.060268 1.210035 -0.184316 7 1 0 1.283320 2.113948 0.354531 8 1 0 1.564105 -0.015756 1.475043 9 1 0 -1.560297 0.015675 1.479001 10 1 0 -1.084544 1.272989 -1.256547 11 1 0 -1.263210 2.134276 0.323478 12 1 0 1.108178 1.286205 -1.243387 13 1 0 1.261639 -2.132153 0.331168 14 1 0 1.084677 -1.282932 -1.255470 15 1 0 -1.108511 -1.277160 -1.244505 16 1 0 -1.283845 -2.115734 0.347796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359731 3.7697167 2.3855833 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 228.9589899951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000148 0.000894 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602787815 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000429535 -0.000112691 -0.000238364 2 6 0.000093857 -0.000046262 -0.000032192 3 6 -0.000451150 -0.000067861 -0.000147362 4 6 -0.000059516 0.000101362 0.000081434 5 6 0.000337938 -0.000072798 -0.000170350 6 6 0.000219757 0.000179119 0.000388576 7 1 0.000014227 -0.000061969 -0.000110739 8 1 0.000099747 -0.000011077 -0.000091706 9 1 0.000181150 -0.000005509 -0.000014879 10 1 -0.000003586 -0.000149697 0.000030846 11 1 -0.000153931 0.000121895 0.000118417 12 1 0.000052432 0.000201616 0.000004490 13 1 0.000001059 0.000001486 -0.000045373 14 1 0.000069390 -0.000055338 0.000066640 15 1 0.000012676 0.000008640 0.000020418 16 1 0.000015485 -0.000030914 0.000140143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451150 RMS 0.000152704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481463 RMS 0.000097982 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18676 0.00617 0.00969 0.01744 0.02125 Eigenvalues --- 0.02810 0.03034 0.04238 0.04299 0.04794 Eigenvalues --- 0.05024 0.05648 0.05868 0.06119 0.06315 Eigenvalues --- 0.06404 0.06945 0.07372 0.07481 0.07689 Eigenvalues --- 0.08221 0.09527 0.09684 0.12448 0.15482 Eigenvalues --- 0.17218 0.17619 0.22473 0.30878 0.36197 Eigenvalues --- 0.37925 0.38186 0.38242 0.38581 0.38715 Eigenvalues --- 0.38818 0.38933 0.38982 0.39786 0.41802 Eigenvalues --- 0.46182 0.501521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61646 -0.52101 -0.24360 -0.21976 0.20557 R13 D17 D20 D4 A16 1 0.18869 0.12767 0.12695 0.09827 -0.09742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.20557 -0.00007 -0.18676 2 R2 -0.57950 -0.52101 0.00009 0.00617 3 R3 0.00417 -0.00312 -0.00023 0.00969 4 R4 0.00346 -0.00357 0.00016 0.01744 5 R5 -0.06463 -0.24360 0.00001 0.02125 6 R6 0.00000 -0.00464 -0.00005 0.02810 7 R7 0.57936 0.61646 -0.00003 0.03034 8 R8 -0.00417 0.00009 -0.00001 0.04238 9 R9 -0.00347 0.00199 -0.00008 0.04299 10 R10 -0.06451 -0.21976 0.00004 0.04794 11 R11 -0.00347 0.00283 0.00001 0.05024 12 R12 -0.00418 0.00136 0.00004 0.05648 13 R13 0.06436 0.18869 0.00006 0.05868 14 R14 0.00000 0.00073 0.00000 0.06119 15 R15 0.00346 -0.00246 -0.00001 0.06315 16 R16 0.00417 -0.00263 0.00002 0.06404 17 A1 0.10833 0.08968 -0.00003 0.06945 18 A2 -0.04616 -0.02539 -0.00003 0.07372 19 A3 -0.02073 -0.04923 -0.00001 0.07481 20 A4 0.04626 -0.00583 -0.00001 0.07689 21 A5 0.00867 0.04948 0.00001 0.08221 22 A6 -0.01840 0.00547 -0.00010 0.09527 23 A7 -0.00067 -0.00714 0.00003 0.09684 24 A8 -0.00947 0.00592 -0.00001 0.12448 25 A9 0.01016 0.00052 -0.00025 0.15482 26 A10 -0.10826 -0.08721 0.00030 0.17218 27 A11 0.04635 0.04622 0.00051 0.17619 28 A12 0.02060 0.04283 0.00039 0.22473 29 A13 -0.04633 -0.03724 -0.00001 0.30878 30 A14 -0.00880 -0.03331 -0.00001 0.36197 31 A15 0.01850 -0.00800 -0.00001 0.37925 32 A16 -0.10796 -0.09742 0.00000 0.38186 33 A17 -0.00931 -0.02392 0.00000 0.38242 34 A18 -0.04590 0.00962 -0.00001 0.38581 35 A19 0.02089 0.03258 0.00000 0.38715 36 A20 0.04591 0.03066 0.00001 0.38818 37 A21 0.01842 -0.00500 0.00002 0.38933 38 A22 0.00066 0.00169 0.00002 0.38982 39 A23 0.00959 0.00848 -0.00025 0.39786 40 A24 -0.01030 -0.01022 -0.00006 0.41802 41 A25 0.10812 0.09523 0.00007 0.46182 42 A26 0.00924 0.03087 -0.00029 0.50152 43 A27 0.04585 -0.01630 0.000001000.00000 44 A28 -0.02058 -0.03104 0.000001000.00000 45 A29 -0.04608 -0.02854 0.000001000.00000 46 A30 -0.01843 0.00257 0.000001000.00000 47 D1 0.05458 0.05298 0.000001000.00000 48 D2 0.05245 0.05481 0.000001000.00000 49 D3 0.16600 0.09644 0.000001000.00000 50 D4 0.16387 0.09827 0.000001000.00000 51 D5 -0.01387 -0.04336 0.000001000.00000 52 D6 -0.01601 -0.04153 0.000001000.00000 53 D7 0.00040 -0.00617 0.000001000.00000 54 D8 0.00081 0.00104 0.000001000.00000 55 D9 0.01196 -0.00661 0.000001000.00000 56 D10 -0.01168 -0.01164 0.000001000.00000 57 D11 -0.01128 -0.00443 0.000001000.00000 58 D12 -0.00012 -0.01208 0.000001000.00000 59 D13 -0.00040 -0.02793 0.000001000.00000 60 D14 0.00000 -0.02071 0.000001000.00000 61 D15 0.01115 -0.02836 0.000001000.00000 62 D16 0.05465 0.04220 0.000001000.00000 63 D17 0.16612 0.12767 0.000001000.00000 64 D18 -0.01378 -0.03536 0.000001000.00000 65 D19 0.05274 0.04148 0.000001000.00000 66 D20 0.16421 0.12695 0.000001000.00000 67 D21 -0.01568 -0.03608 0.000001000.00000 68 D22 -0.00068 0.00328 0.000001000.00000 69 D23 0.00022 0.01388 0.000001000.00000 70 D24 0.01143 0.00444 0.000001000.00000 71 D25 -0.01211 0.00389 0.000001000.00000 72 D26 -0.01121 0.01449 0.000001000.00000 73 D27 0.00000 0.00506 0.000001000.00000 74 D28 -0.00093 -0.01660 0.000001000.00000 75 D29 -0.00002 -0.00600 0.000001000.00000 76 D30 0.01118 -0.01544 0.000001000.00000 77 D31 -0.05500 -0.04839 0.000001000.00000 78 D32 -0.05273 -0.04611 0.000001000.00000 79 D33 0.01342 0.02725 0.000001000.00000 80 D34 0.01569 0.02953 0.000001000.00000 81 D35 -0.16640 -0.09043 0.000001000.00000 82 D36 -0.16413 -0.08815 0.000001000.00000 83 D37 -0.05461 -0.04332 0.000001000.00000 84 D38 0.01368 0.03953 0.000001000.00000 85 D39 -0.16623 -0.07666 0.000001000.00000 86 D40 -0.05279 -0.04174 0.000001000.00000 87 D41 0.01551 0.04110 0.000001000.00000 88 D42 -0.16441 -0.07509 0.000001000.00000 RFO step: Lambda0=2.899495793D-08 Lambda=-1.21544267D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263400 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61111 -0.00011 0.00000 -0.00012 -0.00012 2.61099 R2 4.03556 0.00048 0.00000 0.00509 0.00509 4.04065 R3 2.02961 0.00000 0.00000 -0.00010 -0.00010 2.02951 R4 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03000 R5 2.61122 -0.00012 0.00000 -0.00028 -0.00028 2.61094 R6 2.03445 -0.00013 0.00000 -0.00006 -0.00006 2.03440 R7 4.03394 0.00034 0.00000 0.00456 0.00456 4.03850 R8 2.02956 0.00000 0.00000 -0.00011 -0.00011 2.02945 R9 2.03017 0.00000 0.00000 0.00000 0.00000 2.03017 R10 2.61145 -0.00004 0.00000 0.00000 0.00000 2.61145 R11 2.03012 -0.00001 0.00000 -0.00008 -0.00008 2.03003 R12 2.02947 0.00001 0.00000 0.00003 0.00003 2.02950 R13 2.61071 -0.00018 0.00000 -0.00042 -0.00042 2.61029 R14 2.03419 -0.00012 0.00000 -0.00006 -0.00006 2.03412 R15 2.03023 0.00000 0.00000 -0.00006 -0.00006 2.03017 R16 2.02938 0.00001 0.00000 0.00003 0.00003 2.02941 A1 1.80539 0.00000 0.00000 -0.00070 -0.00070 1.80469 A2 2.08570 -0.00003 0.00000 0.00134 0.00134 2.08705 A3 2.07645 -0.00001 0.00000 -0.00102 -0.00102 2.07543 A4 1.76512 0.00009 0.00000 -0.00048 -0.00048 1.76465 A5 1.59588 -0.00009 0.00000 -0.00072 -0.00072 1.59517 A6 2.00064 0.00004 0.00000 0.00060 0.00060 2.00124 A7 2.12415 0.00015 0.00000 -0.00123 -0.00124 2.12292 A8 2.04903 -0.00008 0.00000 0.00044 0.00044 2.04947 A9 2.04880 -0.00007 0.00000 0.00115 0.00116 2.04995 A10 1.80457 0.00002 0.00000 -0.00058 -0.00059 1.80398 A11 2.08693 0.00000 0.00000 0.00193 0.00193 2.08885 A12 2.07462 -0.00001 0.00000 -0.00160 -0.00160 2.07302 A13 1.76277 0.00007 0.00000 0.00021 0.00021 1.76298 A14 1.59973 -0.00012 0.00000 -0.00147 -0.00147 1.59825 A15 2.00094 0.00002 0.00000 0.00052 0.00052 2.00146 A16 1.80558 0.00003 0.00000 -0.00022 -0.00022 1.80536 A17 1.59637 -0.00006 0.00000 -0.00133 -0.00133 1.59504 A18 1.76381 0.00012 0.00000 0.00099 0.00099 1.76479 A19 2.07307 0.00000 0.00000 0.00161 0.00161 2.07468 A20 2.08909 -0.00008 0.00000 -0.00166 -0.00166 2.08743 A21 2.00079 0.00004 0.00000 0.00042 0.00042 2.00121 A22 2.11941 0.00018 0.00000 0.00297 0.00297 2.12239 A23 2.05150 -0.00009 0.00000 -0.00169 -0.00169 2.04981 A24 2.05168 -0.00010 0.00000 -0.00108 -0.00108 2.05060 A25 1.80415 0.00001 0.00000 -0.00025 -0.00026 1.80390 A26 1.59893 -0.00012 0.00000 -0.00181 -0.00181 1.59712 A27 1.76172 0.00011 0.00000 0.00119 0.00120 1.76292 A28 2.07100 0.00004 0.00000 0.00182 0.00182 2.07282 A29 2.09124 -0.00007 0.00000 -0.00146 -0.00146 2.08978 A30 2.00118 0.00003 0.00000 0.00014 0.00014 2.00132 D1 1.12131 -0.00007 0.00000 0.00335 0.00335 1.12465 D2 -1.64183 -0.00006 0.00000 0.00201 0.00201 -1.63982 D3 3.06397 0.00002 0.00000 0.00290 0.00290 3.06687 D4 0.30083 0.00003 0.00000 0.00156 0.00156 0.30240 D5 -0.61201 0.00003 0.00000 0.00496 0.00496 -0.60705 D6 2.90804 0.00004 0.00000 0.00362 0.00362 2.91166 D7 0.01520 -0.00006 0.00000 -0.00284 -0.00284 0.01236 D8 -2.07902 -0.00008 0.00000 -0.00417 -0.00417 -2.08319 D9 2.18827 -0.00009 0.00000 -0.00405 -0.00405 2.18422 D10 -2.15369 -0.00007 0.00000 -0.00384 -0.00384 -2.15754 D11 2.03527 -0.00008 0.00000 -0.00517 -0.00517 2.03010 D12 0.01938 -0.00009 0.00000 -0.00505 -0.00505 0.01433 D13 2.11443 -0.00009 0.00000 -0.00424 -0.00424 2.11019 D14 0.02020 -0.00011 0.00000 -0.00557 -0.00557 0.01464 D15 -1.99569 -0.00012 0.00000 -0.00545 -0.00545 -2.00113 D16 -1.13252 0.00011 0.00000 -0.00381 -0.00381 -1.13633 D17 -3.07226 0.00001 0.00000 -0.00457 -0.00457 -3.07683 D18 0.60427 -0.00002 0.00000 -0.00645 -0.00644 0.59783 D19 1.63066 0.00010 0.00000 -0.00262 -0.00262 1.62805 D20 -0.30908 0.00000 0.00000 -0.00338 -0.00338 -0.31246 D21 -2.91573 -0.00003 0.00000 -0.00525 -0.00525 -2.92099 D22 0.00804 -0.00001 0.00000 0.00377 0.00377 0.01181 D23 2.10392 -0.00002 0.00000 0.00502 0.00502 2.10894 D24 -2.16410 0.00002 0.00000 0.00527 0.00527 -2.15883 D25 2.17697 0.00003 0.00000 0.00575 0.00575 2.18271 D26 -2.01034 0.00001 0.00000 0.00700 0.00700 -2.00334 D27 0.00482 0.00005 0.00000 0.00725 0.00725 0.01207 D28 -2.09025 0.00003 0.00000 0.00596 0.00596 -2.08429 D29 0.00562 0.00002 0.00000 0.00722 0.00722 0.01284 D30 2.02079 0.00006 0.00000 0.00746 0.00746 2.02825 D31 1.12788 -0.00013 0.00000 -0.00287 -0.00287 1.12501 D32 -1.63777 -0.00008 0.00000 -0.00321 -0.00321 -1.64097 D33 -0.60500 -0.00008 0.00000 -0.00170 -0.00170 -0.60669 D34 2.91254 -0.00003 0.00000 -0.00203 -0.00203 2.91051 D35 3.07065 0.00001 0.00000 -0.00259 -0.00259 3.06806 D36 0.30500 0.00005 0.00000 -0.00292 -0.00292 0.30207 D37 -1.13882 0.00019 0.00000 0.00251 0.00251 -1.13631 D38 0.59557 0.00007 0.00000 0.00081 0.00081 0.59638 D39 -3.07901 0.00008 0.00000 0.00189 0.00189 -3.07712 D40 1.62679 0.00015 0.00000 0.00272 0.00272 1.62951 D41 -2.92201 0.00003 0.00000 0.00102 0.00102 -2.92098 D42 -0.31340 0.00004 0.00000 0.00210 0.00211 -0.31129 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.008855 0.001800 NO RMS Displacement 0.002634 0.001200 NO Predicted change in Energy=-6.070200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627964 -2.710267 -0.044609 2 6 0 -1.373731 -1.549401 -0.117103 3 6 0 -0.831077 -0.367392 -0.583290 4 6 0 0.658039 0.101753 0.876007 5 6 0 0.572454 -0.947651 1.771063 6 6 0 0.877811 -2.242567 1.399646 7 1 0 -1.061633 -3.592883 0.387054 8 1 0 -2.247990 -1.481858 0.507463 9 1 0 -0.056630 -0.813528 2.634154 10 1 0 1.658638 -2.403330 0.679484 11 1 0 0.744085 -3.043784 2.102115 12 1 0 0.115119 -2.898062 -0.797289 13 1 0 -1.420805 0.530047 -0.570430 14 1 0 -0.094747 -0.409038 -1.364471 15 1 0 1.431181 0.085747 0.130351 16 1 0 0.348330 1.084331 1.179364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381678 0.000000 3 C 2.412571 1.381647 0.000000 4 C 3.226266 2.800119 2.137080 0.000000 5 C 2.800801 2.777573 2.801710 1.381919 0.000000 6 C 2.138218 2.801865 3.220033 2.412122 1.381303 7 H 1.073969 2.127768 3.376168 4.104470 3.403376 8 H 2.106717 1.076556 2.106993 3.329963 3.136395 9 H 3.331638 3.137783 3.339275 2.107029 1.076412 10 H 2.418072 3.249463 3.455188 2.704674 2.119042 11 H 2.569469 3.412221 4.105558 3.377150 2.129043 12 H 1.074229 2.120899 2.710235 3.477581 3.257252 13 H 3.377088 2.128809 1.073938 2.568503 3.411637 14 H 2.705922 2.119470 1.074318 2.418126 3.250667 15 H 3.476836 3.256144 2.415042 1.074248 2.120675 16 H 4.104903 3.403361 2.570107 1.073967 2.128213 6 7 8 9 10 6 C 0.000000 7 H 2.571019 0.000000 8 H 3.338458 2.424535 0.000000 9 H 2.106975 3.712722 3.125947 0.000000 10 H 1.074322 2.983358 4.017517 3.048007 0.000000 11 H 1.073915 2.550207 3.732967 2.428631 1.808443 12 H 2.416174 1.808366 3.048327 4.018654 2.192731 13 H 4.105146 4.247862 2.427725 3.733032 4.432827 14 H 3.456593 3.760262 3.048201 4.019212 3.351017 15 H 2.708943 4.451104 4.016952 3.048165 2.559060 16 H 3.375962 4.948947 3.711826 2.425340 3.759064 11 12 13 14 15 11 H 0.000000 12 H 2.970416 0.000000 13 H 4.959991 3.763304 0.000000 14 H 4.434269 2.561440 1.808539 0.000000 15 H 3.762169 3.390523 2.970239 2.192661 0.000000 16 H 4.248461 4.452077 2.549283 2.982878 1.808360 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 1.077210 1.201131 -0.172868 2 6 0 1.388691 -0.010109 0.414423 3 6 0 1.060472 -1.211355 -0.184100 4 6 0 -1.076554 -1.200971 -0.173014 5 6 0 -1.388808 0.010235 0.414505 6 6 0 -1.060955 1.211074 -0.184241 7 1 0 1.285556 2.114261 0.352676 8 1 0 1.562052 -0.016000 1.476912 9 1 0 -1.563731 0.016005 1.476592 10 1 0 -1.083223 1.277280 -1.256290 11 1 0 -1.264438 2.133803 0.326112 12 1 0 1.109464 1.282765 -1.243505 13 1 0 1.263779 -2.133471 0.327477 14 1 0 1.084080 -1.278519 -1.256057 15 1 0 -1.108544 -1.281624 -1.243752 16 1 0 -1.285320 -2.114530 0.351611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352717 3.7644342 2.3830967 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 228.8966165348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000181 0.000101 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794853 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000325686 0.000033672 -0.000085876 2 6 0.000166066 -0.000165695 0.000059801 3 6 -0.000157910 -0.000058894 -0.000022079 4 6 -0.000104105 -0.000015753 -0.000011256 5 6 0.000084960 0.000060678 -0.000134872 6 6 0.000261194 0.000124852 0.000250726 7 1 0.000000338 -0.000029561 -0.000053884 8 1 0.000019964 0.000005404 -0.000211483 9 1 0.000115421 -0.000045212 0.000035784 10 1 0.000005064 -0.000060700 0.000027858 11 1 -0.000138473 0.000048900 0.000034484 12 1 0.000025536 0.000098037 -0.000000265 13 1 -0.000008879 -0.000008976 0.000086039 14 1 -0.000035484 0.000048983 -0.000035369 15 1 0.000022246 -0.000045557 0.000024734 16 1 0.000069749 0.000009823 0.000035659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325686 RMS 0.000103484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298195 RMS 0.000060752 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18579 0.00346 0.00931 0.01710 0.02127 Eigenvalues --- 0.02662 0.03041 0.04232 0.04475 0.04777 Eigenvalues --- 0.05046 0.05640 0.05861 0.06121 0.06302 Eigenvalues --- 0.06427 0.06946 0.07358 0.07474 0.07688 Eigenvalues --- 0.08222 0.09462 0.09696 0.12459 0.14983 Eigenvalues --- 0.16409 0.17357 0.22136 0.30877 0.36197 Eigenvalues --- 0.37925 0.38186 0.38242 0.38581 0.38715 Eigenvalues --- 0.38818 0.38932 0.38982 0.39644 0.41797 Eigenvalues --- 0.46185 0.500061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61383 -0.52462 -0.24388 -0.22007 0.20542 R13 D17 D20 A16 D4 1 0.18876 0.13205 0.13199 -0.09739 0.09513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.20542 -0.00013 -0.18579 2 R2 -0.57957 -0.52462 -0.00014 0.00346 3 R3 0.00417 -0.00303 0.00006 0.00931 4 R4 0.00346 -0.00364 0.00003 0.01710 5 R5 -0.06452 -0.24388 -0.00001 0.02127 6 R6 0.00000 -0.00502 -0.00007 0.02662 7 R7 0.57933 0.61383 0.00001 0.03041 8 R8 -0.00417 0.00015 -0.00001 0.04232 9 R9 -0.00347 0.00202 0.00006 0.04475 10 R10 -0.06463 -0.22007 0.00003 0.04777 11 R11 -0.00347 0.00285 0.00001 0.05046 12 R12 -0.00418 0.00136 0.00002 0.05640 13 R13 0.06448 0.18876 0.00002 0.05861 14 R14 0.00000 0.00065 0.00002 0.06121 15 R15 0.00346 -0.00239 -0.00002 0.06302 16 R16 0.00417 -0.00271 0.00002 0.06427 17 A1 0.10826 0.09083 -0.00001 0.06946 18 A2 -0.04594 -0.02704 0.00004 0.07358 19 A3 -0.02068 -0.04779 -0.00002 0.07474 20 A4 0.04611 -0.00432 -0.00001 0.07688 21 A5 0.00883 0.04790 0.00003 0.08222 22 A6 -0.01834 0.00542 -0.00008 0.09462 23 A7 -0.00073 -0.00664 -0.00004 0.09696 24 A8 -0.00951 0.00618 0.00001 0.12459 25 A9 0.01023 -0.00003 0.00028 0.14983 26 A10 -0.10811 -0.08693 0.00026 0.16409 27 A11 0.04624 0.04565 0.00001 0.17357 28 A12 0.02047 0.04307 0.00017 0.22136 29 A13 -0.04614 -0.03956 0.00000 0.30877 30 A14 -0.00907 -0.03037 0.00004 0.36197 31 A15 0.01842 -0.00832 0.00000 0.37925 32 A16 -0.10807 -0.09739 0.00000 0.38186 33 A17 -0.00907 -0.02276 -0.00002 0.38242 34 A18 -0.04610 0.01042 -0.00001 0.38581 35 A19 0.02073 0.03131 -0.00001 0.38715 36 A20 0.04601 0.03099 0.00001 0.38818 37 A21 0.01836 -0.00518 0.00002 0.38932 38 A22 0.00070 -0.00059 0.00001 0.38982 39 A23 0.00951 0.01035 -0.00016 0.39644 40 A24 -0.01027 -0.00959 -0.00011 0.41797 41 A25 0.10827 0.09484 -0.00001 0.46185 42 A26 0.00893 0.03336 -0.00022 0.50006 43 A27 0.04603 -0.01918 0.000001000.00000 44 A28 -0.02034 -0.03267 0.000001000.00000 45 A29 -0.04622 -0.02695 0.000001000.00000 46 A30 -0.01835 0.00307 0.000001000.00000 47 D1 0.05459 0.04831 0.000001000.00000 48 D2 0.05247 0.04965 0.000001000.00000 49 D3 0.16608 0.09380 0.000001000.00000 50 D4 0.16396 0.09513 0.000001000.00000 51 D5 -0.01383 -0.04718 0.000001000.00000 52 D6 -0.01595 -0.04584 0.000001000.00000 53 D7 0.00052 0.00076 0.000001000.00000 54 D8 0.00094 0.00920 0.000001000.00000 55 D9 0.01212 0.00079 0.000001000.00000 56 D10 -0.01163 -0.00395 0.000001000.00000 57 D11 -0.01121 0.00449 0.000001000.00000 58 D12 -0.00003 -0.00393 0.000001000.00000 59 D13 -0.00040 -0.01997 0.000001000.00000 60 D14 0.00003 -0.01152 0.000001000.00000 61 D15 0.01121 -0.01994 0.000001000.00000 62 D16 0.05477 0.04336 0.000001000.00000 63 D17 0.16628 0.13205 0.000001000.00000 64 D18 -0.01363 -0.03025 0.000001000.00000 65 D19 0.05282 0.04330 0.000001000.00000 66 D20 0.16434 0.13199 0.000001000.00000 67 D21 -0.01558 -0.03031 0.000001000.00000 68 D22 -0.00056 0.00511 0.000001000.00000 69 D23 0.00037 0.01487 0.000001000.00000 70 D24 0.01158 0.00559 0.000001000.00000 71 D25 -0.01208 0.00416 0.000001000.00000 72 D26 -0.01115 0.01391 0.000001000.00000 73 D27 0.00006 0.00463 0.000001000.00000 74 D28 -0.00094 -0.01621 0.000001000.00000 75 D29 -0.00001 -0.00645 0.000001000.00000 76 D30 0.01120 -0.01573 0.000001000.00000 77 D31 -0.05494 -0.04754 0.000001000.00000 78 D32 -0.05265 -0.04606 0.000001000.00000 79 D33 0.01353 0.02731 0.000001000.00000 80 D34 0.01582 0.02880 0.000001000.00000 81 D35 -0.16634 -0.08823 0.000001000.00000 82 D36 -0.16405 -0.08674 0.000001000.00000 83 D37 -0.05440 -0.04774 0.000001000.00000 84 D38 0.01391 0.03752 0.000001000.00000 85 D39 -0.16606 -0.07785 0.000001000.00000 86 D40 -0.05264 -0.04514 0.000001000.00000 87 D41 0.01567 0.04013 0.000001000.00000 88 D42 -0.16429 -0.07524 0.000001000.00000 RFO step: Lambda0=8.497258898D-08 Lambda=-7.93987146D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522459 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 -0.00017 0.00000 -0.00037 -0.00037 2.61062 R2 4.04065 0.00030 0.00000 0.00107 0.00107 4.04172 R3 2.02951 0.00000 0.00000 -0.00007 -0.00007 2.02944 R4 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R5 2.61094 -0.00007 0.00000 0.00006 0.00006 2.61100 R6 2.03440 -0.00014 0.00000 -0.00011 -0.00011 2.03428 R7 4.03850 0.00012 0.00000 0.00100 0.00100 4.03949 R8 2.02945 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03017 0.00000 0.00000 -0.00003 -0.00003 2.03014 R10 2.61145 -0.00005 0.00000 -0.00037 -0.00037 2.61108 R11 2.03003 0.00000 0.00000 0.00003 0.00003 2.03007 R12 2.02950 0.00000 0.00000 -0.00003 -0.00003 2.02947 R13 2.61029 -0.00010 0.00000 0.00016 0.00016 2.61045 R14 2.03412 -0.00004 0.00000 0.00005 0.00005 2.03417 R15 2.03017 -0.00001 0.00000 -0.00008 -0.00008 2.03009 R16 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 A1 1.80469 0.00001 0.00000 -0.00062 -0.00063 1.80406 A2 2.08705 -0.00002 0.00000 0.00136 0.00136 2.08840 A3 2.07543 0.00000 0.00000 -0.00111 -0.00111 2.07432 A4 1.76465 0.00007 0.00000 -0.00115 -0.00115 1.76350 A5 1.59517 -0.00006 0.00000 0.00082 0.00082 1.59599 A6 2.00124 0.00002 0.00000 0.00021 0.00021 2.00145 A7 2.12292 0.00009 0.00000 -0.00048 -0.00048 2.12243 A8 2.04947 -0.00001 0.00000 0.00048 0.00048 2.04995 A9 2.04995 -0.00008 0.00000 0.00006 0.00006 2.05002 A10 1.80398 0.00003 0.00000 0.00027 0.00026 1.80424 A11 2.08885 -0.00001 0.00000 -0.00025 -0.00025 2.08860 A12 2.07302 0.00000 0.00000 0.00029 0.00029 2.07331 A13 1.76298 0.00001 0.00000 0.00077 0.00077 1.76376 A14 1.59825 -0.00004 0.00000 -0.00097 -0.00097 1.59729 A15 2.00146 0.00001 0.00000 -0.00009 -0.00009 2.00136 A16 1.80536 0.00002 0.00000 -0.00056 -0.00057 1.80479 A17 1.59504 -0.00002 0.00000 0.00067 0.00068 1.59572 A18 1.76479 0.00007 0.00000 -0.00091 -0.00090 1.76389 A19 2.07468 0.00000 0.00000 -0.00007 -0.00007 2.07461 A20 2.08743 -0.00004 0.00000 0.00044 0.00044 2.08787 A21 2.00121 0.00001 0.00000 0.00005 0.00005 2.00126 A22 2.12239 0.00008 0.00000 0.00073 0.00072 2.12311 A23 2.04981 0.00001 0.00000 -0.00011 -0.00010 2.04971 A24 2.05060 -0.00008 0.00000 -0.00052 -0.00052 2.05008 A25 1.80390 -0.00001 0.00000 0.00031 0.00029 1.80419 A26 1.59712 -0.00005 0.00000 -0.00124 -0.00124 1.59588 A27 1.76292 0.00002 0.00000 0.00122 0.00123 1.76414 A28 2.07282 0.00002 0.00000 0.00112 0.00113 2.07395 A29 2.08978 -0.00002 0.00000 -0.00123 -0.00123 2.08855 A30 2.00132 0.00002 0.00000 -0.00001 -0.00001 2.00131 D1 1.12465 -0.00007 0.00000 0.00505 0.00505 1.12970 D2 -1.63982 -0.00007 0.00000 0.00484 0.00484 -1.63498 D3 3.06687 0.00001 0.00000 0.00383 0.00382 3.07069 D4 0.30240 0.00000 0.00000 0.00361 0.00361 0.30601 D5 -0.60705 0.00001 0.00000 0.00482 0.00482 -0.60223 D6 2.91166 0.00000 0.00000 0.00460 0.00461 2.91627 D7 0.01236 -0.00002 0.00000 -0.00914 -0.00914 0.00321 D8 -2.08319 -0.00003 0.00000 -0.01001 -0.01001 -2.09320 D9 2.18422 -0.00004 0.00000 -0.00987 -0.00987 2.17436 D10 -2.15754 -0.00003 0.00000 -0.00990 -0.00990 -2.16744 D11 2.03010 -0.00004 0.00000 -0.01077 -0.01077 2.01933 D12 0.01433 -0.00005 0.00000 -0.01063 -0.01063 0.00370 D13 2.11019 -0.00005 0.00000 -0.01017 -0.01017 2.10002 D14 0.01464 -0.00005 0.00000 -0.01103 -0.01103 0.00361 D15 -2.00113 -0.00007 0.00000 -0.01089 -0.01089 -2.01202 D16 -1.13633 0.00008 0.00000 0.00269 0.00269 -1.13364 D17 -3.07683 0.00005 0.00000 0.00166 0.00166 -3.07517 D18 0.59783 0.00005 0.00000 0.00179 0.00179 0.59962 D19 1.62805 0.00010 0.00000 0.00299 0.00299 1.63103 D20 -0.31246 0.00007 0.00000 0.00196 0.00196 -0.31050 D21 -2.92099 0.00007 0.00000 0.00209 0.00209 -2.91890 D22 0.01181 -0.00003 0.00000 -0.00730 -0.00730 0.00451 D23 2.10894 -0.00004 0.00000 -0.00727 -0.00727 2.10167 D24 -2.15883 -0.00002 0.00000 -0.00717 -0.00718 -2.16601 D25 2.18271 -0.00003 0.00000 -0.00715 -0.00715 2.17557 D26 -2.00334 -0.00003 0.00000 -0.00712 -0.00712 -2.01046 D27 0.01207 -0.00002 0.00000 -0.00702 -0.00702 0.00505 D28 -2.08429 -0.00003 0.00000 -0.00737 -0.00737 -2.09166 D29 0.01284 -0.00004 0.00000 -0.00734 -0.00734 0.00550 D30 2.02825 -0.00002 0.00000 -0.00724 -0.00724 2.02101 D31 1.12501 -0.00005 0.00000 0.00337 0.00336 1.12837 D32 -1.64097 -0.00003 0.00000 0.00319 0.00319 -1.63778 D33 -0.60669 -0.00004 0.00000 0.00292 0.00292 -0.60377 D34 2.91051 -0.00002 0.00000 0.00275 0.00275 2.91326 D35 3.06806 0.00003 0.00000 0.00205 0.00205 3.07011 D36 0.30207 0.00004 0.00000 0.00188 0.00188 0.30395 D37 -1.13631 0.00009 0.00000 0.00440 0.00440 -1.13191 D38 0.59638 0.00003 0.00000 0.00348 0.00348 0.59985 D39 -3.07712 0.00008 0.00000 0.00325 0.00325 -3.07387 D40 1.62951 0.00009 0.00000 0.00465 0.00465 1.63417 D41 -2.92098 0.00003 0.00000 0.00373 0.00373 -2.91725 D42 -0.31129 0.00008 0.00000 0.00350 0.00350 -0.30779 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014247 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-3.941411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625338 -2.709483 -0.047631 2 6 0 -1.373906 -1.550431 -0.116460 3 6 0 -0.834325 -0.366475 -0.581367 4 6 0 0.660607 0.100560 0.873426 5 6 0 0.572735 -0.946570 1.770622 6 6 0 0.875534 -2.243269 1.403036 7 1 0 -1.056066 -3.595659 0.379567 8 1 0 -2.247363 -1.485840 0.509437 9 1 0 -0.056282 -0.809187 2.633283 10 1 0 1.658303 -2.409112 0.686205 11 1 0 0.736546 -3.041710 2.107669 12 1 0 0.119658 -2.890821 -0.800027 13 1 0 -1.425458 0.529973 -0.564317 14 1 0 -0.100445 -0.404818 -1.364998 15 1 0 1.432302 0.080047 0.126358 16 1 0 0.354579 1.084912 1.174707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381483 0.000000 3 C 2.412102 1.381679 0.000000 4 C 3.224646 2.800873 2.137608 0.000000 5 C 2.801657 2.777614 2.801461 1.381725 0.000000 6 C 2.138786 2.801585 3.222395 2.412512 1.381389 7 H 1.073933 2.128385 3.376417 4.105228 3.406714 8 H 2.106797 1.076497 2.107014 3.332483 3.135977 9 H 3.335004 3.137940 3.336963 2.106813 1.076438 10 H 2.417386 3.252060 3.462990 2.707194 2.119775 11 H 2.571074 3.409498 4.105537 3.376830 2.128390 12 H 1.074245 2.120057 2.707437 3.470076 3.254785 13 H 3.376571 2.128688 1.073941 2.569664 3.409531 14 H 2.706002 2.119665 1.074303 2.417674 3.252503 15 H 3.470682 3.254569 2.416165 1.074265 2.120472 16 H 4.105092 3.405849 2.569789 1.073952 2.128292 6 7 8 9 10 6 C 0.000000 7 H 2.570510 0.000000 8 H 3.335372 2.426395 0.000000 9 H 2.106747 3.720649 3.125607 0.000000 10 H 1.074280 2.978207 4.017201 3.048060 0.000000 11 H 1.073934 2.550814 3.725425 2.426727 1.808418 12 H 2.417470 1.808471 3.048189 4.018927 2.192797 13 H 4.105596 4.248318 2.427339 3.727283 4.439776 14 H 3.463300 3.760078 3.048175 4.018919 3.364197 15 H 2.708818 4.445998 4.017298 3.048162 2.561331 16 H 3.376436 4.952768 3.717721 2.425667 3.761187 11 12 13 14 15 11 H 0.000000 12 H 2.976242 0.000000 13 H 4.956884 3.760954 0.000000 14 H 4.439951 2.558876 1.808476 0.000000 15 H 3.762318 3.377466 2.974266 2.192840 0.000000 16 H 4.247979 4.445359 2.549646 2.979336 1.808390 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 1.072400 1.204237 -0.176733 2 6 0 1.388585 -0.003415 0.414958 3 6 0 1.066076 -1.207854 -0.180317 4 6 0 -1.071527 -1.204480 -0.176805 5 6 0 -1.389020 0.003529 0.414022 6 6 0 -1.066379 1.208024 -0.180392 7 1 0 1.278808 2.120928 0.343273 8 1 0 1.561099 -0.005369 1.477540 9 1 0 -1.564489 0.005348 1.476061 10 1 0 -1.091366 1.279978 -1.251968 11 1 0 -1.271986 2.127246 0.335448 12 1 0 1.101427 1.279958 -1.247913 13 1 0 1.271416 -2.127376 0.335109 14 1 0 1.092659 -1.278900 -1.251938 15 1 0 -1.100176 -1.281335 -1.247934 16 1 0 -1.278206 -2.120721 0.343924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353573 3.7635129 2.3827314 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 228.8889047457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 0.000056 -0.002020 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799885 A.U. after 8 cycles NFock= 8 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 -0.000259453 -0.000003421 -0.000060558 2 6 0.000160221 -0.000089987 0.000036575 3 6 -0.000093331 -0.000008193 -0.000010129 4 6 -0.000109993 0.000039966 -0.000069949 5 6 0.000064103 -0.000044223 -0.000050853 6 6 0.000234992 0.000135999 0.000231017 7 1 -0.000037434 0.000011774 -0.000001150 8 1 -0.000029148 -0.000036551 -0.000214162 9 1 0.000103740 -0.000015351 0.000011297 10 1 0.000001820 -0.000002630 -0.000000115 11 1 -0.000088832 0.000005342 -0.000003958 12 1 0.000015020 0.000015401 0.000001706 13 1 -0.000002407 -0.000003465 0.000079739 14 1 -0.000034552 0.000029488 -0.000029260 15 1 0.000024780 -0.000036082 0.000030298 16 1 0.000050474 0.000001931 0.000049502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259453 RMS 0.000086068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263298 RMS 0.000051228 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18551 0.00296 0.00948 0.01710 0.02123 Eigenvalues --- 0.02661 0.03029 0.04222 0.04389 0.04765 Eigenvalues --- 0.05062 0.05642 0.05851 0.06123 0.06284 Eigenvalues --- 0.06424 0.06947 0.07351 0.07474 0.07687 Eigenvalues --- 0.08225 0.09459 0.09694 0.12464 0.14771 Eigenvalues --- 0.16303 0.17366 0.22101 0.30869 0.36196 Eigenvalues --- 0.37925 0.38186 0.38242 0.38582 0.38715 Eigenvalues --- 0.38818 0.38932 0.38982 0.39625 0.41794 Eigenvalues --- 0.46188 0.499661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61151 -0.52739 -0.24378 -0.22012 0.20573 R13 D17 D20 A16 A25 1 0.18889 0.13344 0.13286 -0.09715 0.09464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.20573 -0.00014 -0.18551 2 R2 -0.57956 -0.52739 -0.00005 0.00296 3 R3 0.00417 -0.00296 0.00000 0.00948 4 R4 0.00346 -0.00369 0.00000 0.01710 5 R5 -0.06453 -0.24378 -0.00001 0.02123 6 R6 0.00000 -0.00495 -0.00008 0.02661 7 R7 0.57932 0.61151 -0.00001 0.03029 8 R8 -0.00417 0.00021 -0.00002 0.04222 9 R9 -0.00347 0.00206 0.00006 0.04389 10 R10 -0.06463 -0.22012 0.00002 0.04765 11 R11 -0.00347 0.00286 0.00001 0.05062 12 R12 -0.00418 0.00134 0.00001 0.05642 13 R13 0.06456 0.18889 -0.00001 0.05851 14 R14 0.00000 0.00057 0.00002 0.06123 15 R15 0.00346 -0.00233 0.00002 0.06284 16 R16 0.00417 -0.00275 0.00003 0.06424 17 A1 0.10826 0.09181 -0.00001 0.06947 18 A2 -0.04593 -0.02798 0.00003 0.07351 19 A3 -0.02056 -0.04645 0.00000 0.07474 20 A4 0.04605 -0.00440 -0.00002 0.07687 21 A5 0.00888 0.04687 0.00002 0.08225 22 A6 -0.01831 0.00525 -0.00007 0.09459 23 A7 -0.00026 -0.00587 0.00000 0.09694 24 A8 -0.00976 0.00561 0.00000 0.12464 25 A9 0.01002 -0.00035 0.00028 0.14771 26 A10 -0.10806 -0.08659 0.00021 0.16303 27 A11 0.04614 0.04477 0.00003 0.17366 28 A12 0.02059 0.04321 0.00015 0.22101 29 A13 -0.04608 -0.03993 0.00002 0.30869 30 A14 -0.00916 -0.02868 0.00002 0.36196 31 A15 0.01842 -0.00834 0.00000 0.37925 32 A16 -0.10813 -0.09715 0.00000 0.38186 33 A17 -0.00896 -0.02209 -0.00001 0.38242 34 A18 -0.04614 0.01011 0.00000 0.38582 35 A19 0.02057 0.03058 -0.00001 0.38715 36 A20 0.04606 0.03158 0.00001 0.38818 37 A21 0.01833 -0.00548 0.00002 0.38932 38 A22 0.00023 -0.00262 0.00001 0.38982 39 A23 0.00973 0.01127 -0.00014 0.39625 40 A24 -0.01002 -0.00857 -0.00006 0.41794 41 A25 0.10828 0.09464 0.00002 0.46188 42 A26 0.00889 0.03473 -0.00014 0.49966 43 A27 0.04607 -0.01968 0.000001000.00000 44 A28 -0.02041 -0.03411 0.000001000.00000 45 A29 -0.04620 -0.02612 0.000001000.00000 46 A30 -0.01834 0.00329 0.000001000.00000 47 D1 0.05452 0.04469 0.000001000.00000 48 D2 0.05244 0.04649 0.000001000.00000 49 D3 0.16611 0.09043 0.000001000.00000 50 D4 0.16403 0.09223 0.000001000.00000 51 D5 -0.01385 -0.05047 0.000001000.00000 52 D6 -0.01592 -0.04867 0.000001000.00000 53 D7 0.00019 0.00535 0.000001000.00000 54 D8 0.00080 0.01503 0.000001000.00000 55 D9 0.01200 0.00608 0.000001000.00000 56 D10 -0.01176 0.00143 0.000001000.00000 57 D11 -0.01115 0.01111 0.000001000.00000 58 D12 0.00006 0.00217 0.000001000.00000 59 D13 -0.00056 -0.01412 0.000001000.00000 60 D14 0.00005 -0.00444 0.000001000.00000 61 D15 0.01125 -0.01338 0.000001000.00000 62 D16 0.05490 0.04410 0.000001000.00000 63 D17 0.16634 0.13344 0.000001000.00000 64 D18 -0.01356 -0.02727 0.000001000.00000 65 D19 0.05291 0.04353 0.000001000.00000 66 D20 0.16435 0.13286 0.000001000.00000 67 D21 -0.01555 -0.02785 0.000001000.00000 68 D22 -0.00017 0.00696 0.000001000.00000 69 D23 0.00056 0.01615 0.000001000.00000 70 D24 0.01175 0.00670 0.000001000.00000 71 D25 -0.01191 0.00489 0.000001000.00000 72 D26 -0.01118 0.01408 0.000001000.00000 73 D27 0.00001 0.00463 0.000001000.00000 74 D28 -0.00075 -0.01514 0.000001000.00000 75 D29 -0.00002 -0.00595 0.000001000.00000 76 D30 0.01117 -0.01540 0.000001000.00000 77 D31 -0.05481 -0.04760 0.000001000.00000 78 D32 -0.05257 -0.04612 0.000001000.00000 79 D33 0.01362 0.02657 0.000001000.00000 80 D34 0.01586 0.02805 0.000001000.00000 81 D35 -0.16630 -0.08823 0.000001000.00000 82 D36 -0.16406 -0.08675 0.000001000.00000 83 D37 -0.05448 -0.05069 0.000001000.00000 84 D38 0.01390 0.03574 0.000001000.00000 85 D39 -0.16605 -0.08032 0.000001000.00000 86 D40 -0.05268 -0.04810 0.000001000.00000 87 D41 0.01570 0.03833 0.000001000.00000 88 D42 -0.16424 -0.07773 0.000001000.00000 RFO step: Lambda0=1.101815590D-07 Lambda=-2.45229777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237464 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00011 0.00000 -0.00010 -0.00010 2.61053 R2 4.04172 0.00026 0.00000 0.00079 0.00079 4.04251 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R5 2.61100 -0.00002 0.00000 -0.00008 -0.00008 2.61091 R6 2.03428 -0.00010 0.00000 -0.00015 -0.00015 2.03414 R7 4.03949 0.00009 0.00000 0.00147 0.00147 4.04096 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03014 0.00000 0.00000 -0.00003 -0.00003 2.03011 R10 2.61108 0.00001 0.00000 -0.00025 -0.00025 2.61084 R11 2.03007 0.00000 0.00000 0.00000 0.00000 2.03006 R12 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R13 2.61045 -0.00010 0.00000 0.00009 0.00008 2.61053 R14 2.03417 -0.00005 0.00000 -0.00003 -0.00003 2.03415 R15 2.03009 0.00000 0.00000 -0.00004 -0.00004 2.03005 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80406 0.00001 0.00000 0.00002 0.00001 1.80407 A2 2.08840 -0.00003 0.00000 0.00019 0.00019 2.08860 A3 2.07432 0.00001 0.00000 -0.00026 -0.00026 2.07406 A4 1.76350 0.00007 0.00000 0.00002 0.00002 1.76352 A5 1.59599 -0.00007 0.00000 -0.00013 -0.00013 1.59586 A6 2.00145 0.00002 0.00000 0.00010 0.00010 2.00155 A7 2.12243 0.00009 0.00000 0.00041 0.00041 2.12284 A8 2.04995 -0.00003 0.00000 0.00000 0.00000 2.04995 A9 2.05002 -0.00005 0.00000 -0.00013 -0.00013 2.04989 A10 1.80424 0.00003 0.00000 0.00027 0.00026 1.80451 A11 2.08860 -0.00001 0.00000 -0.00024 -0.00024 2.08836 A12 2.07331 0.00001 0.00000 0.00046 0.00046 2.07377 A13 1.76376 0.00001 0.00000 0.00031 0.00031 1.76406 A14 1.59729 -0.00004 0.00000 -0.00099 -0.00099 1.59630 A15 2.00136 0.00001 0.00000 -0.00002 -0.00002 2.00135 A16 1.80479 0.00002 0.00000 -0.00033 -0.00033 1.80446 A17 1.59572 -0.00001 0.00000 0.00017 0.00017 1.59589 A18 1.76389 0.00006 0.00000 -0.00026 -0.00026 1.76363 A19 2.07461 -0.00001 0.00000 -0.00012 -0.00012 2.07449 A20 2.08787 -0.00004 0.00000 0.00017 0.00017 2.08804 A21 2.00126 0.00002 0.00000 0.00017 0.00017 2.00143 A22 2.12311 0.00007 0.00000 0.00025 0.00025 2.12335 A23 2.04971 -0.00002 0.00000 0.00010 0.00010 2.04981 A24 2.05008 -0.00005 0.00000 -0.00005 -0.00005 2.05003 A25 1.80419 -0.00001 0.00000 0.00016 0.00016 1.80435 A26 1.59588 -0.00004 0.00000 -0.00058 -0.00058 1.59530 A27 1.76414 0.00001 0.00000 0.00021 0.00022 1.76436 A28 2.07395 0.00001 0.00000 0.00039 0.00039 2.07434 A29 2.08855 -0.00001 0.00000 -0.00041 -0.00041 2.08815 A30 2.00131 0.00002 0.00000 0.00013 0.00013 2.00144 D1 1.12970 -0.00008 0.00000 0.00119 0.00119 1.13089 D2 -1.63498 -0.00010 0.00000 0.00039 0.00039 -1.63459 D3 3.07069 -0.00001 0.00000 0.00132 0.00132 3.07201 D4 0.30601 -0.00002 0.00000 0.00052 0.00052 0.30653 D5 -0.60223 -0.00001 0.00000 0.00142 0.00142 -0.60082 D6 2.91627 -0.00003 0.00000 0.00062 0.00062 2.91688 D7 0.00321 0.00001 0.00000 -0.00342 -0.00342 -0.00021 D8 -2.09320 0.00000 0.00000 -0.00369 -0.00369 -2.09689 D9 2.17436 -0.00001 0.00000 -0.00371 -0.00371 2.17064 D10 -2.16744 0.00001 0.00000 -0.00365 -0.00365 -2.17109 D11 2.01933 0.00001 0.00000 -0.00392 -0.00392 2.01541 D12 0.00370 -0.00001 0.00000 -0.00394 -0.00394 -0.00024 D13 2.10002 -0.00001 0.00000 -0.00372 -0.00373 2.09630 D14 0.00361 -0.00001 0.00000 -0.00399 -0.00399 -0.00039 D15 -2.01202 -0.00002 0.00000 -0.00402 -0.00402 -2.01604 D16 -1.13364 0.00008 0.00000 0.00232 0.00232 -1.13132 D17 -3.07517 0.00005 0.00000 0.00187 0.00187 -3.07331 D18 0.59962 0.00005 0.00000 0.00146 0.00146 0.60108 D19 1.63103 0.00009 0.00000 0.00315 0.00315 1.63418 D20 -0.31050 0.00007 0.00000 0.00269 0.00269 -0.30781 D21 -2.91890 0.00006 0.00000 0.00229 0.00229 -2.91661 D22 0.00451 -0.00002 0.00000 -0.00387 -0.00387 0.00064 D23 2.10167 -0.00003 0.00000 -0.00401 -0.00401 2.09767 D24 -2.16601 -0.00001 0.00000 -0.00382 -0.00382 -2.16983 D25 2.17557 -0.00002 0.00000 -0.00391 -0.00391 2.17166 D26 -2.01046 -0.00003 0.00000 -0.00404 -0.00404 -2.01450 D27 0.00505 -0.00001 0.00000 -0.00386 -0.00386 0.00119 D28 -2.09166 -0.00001 0.00000 -0.00411 -0.00411 -2.09577 D29 0.00550 -0.00003 0.00000 -0.00425 -0.00425 0.00126 D30 2.02101 0.00000 0.00000 -0.00406 -0.00406 2.01695 D31 1.12837 -0.00005 0.00000 0.00180 0.00180 1.13018 D32 -1.63778 -0.00004 0.00000 0.00094 0.00094 -1.63684 D33 -0.60377 -0.00004 0.00000 0.00184 0.00184 -0.60193 D34 2.91326 -0.00003 0.00000 0.00097 0.00097 2.91423 D35 3.07011 0.00002 0.00000 0.00133 0.00133 3.07144 D36 0.30395 0.00004 0.00000 0.00046 0.00046 0.30441 D37 -1.13191 0.00007 0.00000 0.00159 0.00159 -1.13032 D38 0.59985 0.00002 0.00000 0.00112 0.00112 0.60098 D39 -3.07387 0.00007 0.00000 0.00140 0.00141 -3.07246 D40 1.63417 0.00006 0.00000 0.00249 0.00249 1.63665 D41 -2.91725 0.00002 0.00000 0.00202 0.00202 -2.91523 D42 -0.30779 0.00006 0.00000 0.00230 0.00230 -0.30549 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006373 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-1.172056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624229 -2.709337 -0.048729 2 6 0 -1.373978 -1.551062 -0.116763 3 6 0 -0.836087 -0.365958 -0.580574 4 6 0 0.662040 0.100076 0.872394 5 6 0 0.573020 -0.945996 1.770511 6 6 0 0.874771 -2.243460 1.404599 7 1 0 -1.054321 -3.596728 0.376571 8 1 0 -2.247951 -1.488189 0.508452 9 1 0 -0.055464 -0.807024 2.633288 10 1 0 1.658255 -2.411364 0.689064 11 1 0 0.733446 -3.040795 2.110029 12 1 0 0.121915 -2.888435 -0.800543 13 1 0 -1.428112 0.529852 -0.561050 14 1 0 -0.103091 -0.401969 -1.365121 15 1 0 1.432916 0.077226 0.124550 16 1 0 0.357951 1.085280 1.172831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381431 0.000000 3 C 2.412295 1.381636 0.000000 4 C 3.224245 2.801795 2.138384 0.000000 5 C 2.802216 2.778257 2.801718 1.381595 0.000000 6 C 2.139207 2.801934 3.223811 2.412604 1.381434 7 H 1.073929 2.128453 3.376630 4.105861 3.408474 8 H 2.106686 1.076418 2.106832 3.335129 3.137618 9 H 3.336990 3.139244 3.336588 2.106748 1.076424 10 H 2.417201 3.253293 3.466613 2.708022 2.120039 11 H 2.571650 3.408686 4.105792 3.376671 2.128190 12 H 1.074259 2.119863 2.707220 3.467225 3.253749 13 H 3.376543 2.128503 1.073941 2.570643 3.408641 14 H 2.707104 2.119897 1.074287 2.417426 3.253502 15 H 3.467968 3.253953 2.417020 1.074264 2.120281 16 H 4.105606 3.407775 2.570262 1.073946 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.570909 0.000000 8 H 3.335402 2.426538 0.000000 9 H 2.106742 3.724639 3.128245 0.000000 10 H 1.074258 2.976712 4.017876 3.048072 0.000000 11 H 1.073939 2.551480 3.723488 2.426089 1.808479 12 H 2.417734 1.808538 3.048020 4.019319 2.192457 13 H 4.105887 4.248237 2.426615 3.724942 4.442882 14 H 3.466793 3.760959 3.048044 4.019155 3.370413 15 H 2.708438 4.443850 4.018295 3.048104 2.561744 16 H 3.376586 4.954770 3.722213 2.425832 3.761827 11 12 13 14 15 11 H 0.000000 12 H 2.978021 0.000000 13 H 4.955452 3.760934 0.000000 14 H 4.442956 2.559665 1.808452 0.000000 15 H 3.762105 3.371893 2.976642 2.192731 0.000000 16 H 4.247803 4.443009 2.550463 2.977528 1.808484 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 1.070404 1.205649 -0.178359 2 6 0 1.389031 -0.000672 0.414616 3 6 0 1.068559 -1.206645 -0.178550 4 6 0 -1.069825 -1.205818 -0.178436 5 6 0 -1.389226 0.000758 0.413983 6 6 0 -1.068802 1.206786 -0.178626 7 1 0 1.276522 2.123485 0.339730 8 1 0 1.562865 -0.000880 1.476905 9 1 0 -1.565379 0.000829 1.475896 10 1 0 -1.094953 1.281050 -1.249994 11 1 0 -1.274958 2.124574 0.339554 12 1 0 1.097503 1.279470 -1.249735 13 1 0 1.274501 -2.124751 0.339155 14 1 0 1.095870 -1.280195 -1.249969 15 1 0 -1.096860 -1.280693 -1.249747 16 1 0 -1.275961 -2.123229 0.340433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352411 3.7619461 2.3819007 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 228.8705860180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000042 -0.000814 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801519 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000167184 -0.000003954 -0.000073810 2 6 0.000126656 -0.000028680 0.000046298 3 6 -0.000031604 0.000000075 -0.000028621 4 6 -0.000102163 0.000046390 -0.000041503 5 6 0.000076730 -0.000060803 -0.000025043 6 6 0.000135081 0.000093760 0.000167885 7 1 -0.000028830 0.000020311 0.000017246 8 1 -0.000053666 -0.000036696 -0.000139666 9 1 0.000066571 -0.000009088 -0.000005026 10 1 0.000002754 0.000013067 -0.000002115 11 1 -0.000043493 -0.000004557 -0.000009110 12 1 0.000001318 -0.000011294 0.000002075 13 1 -0.000007324 -0.000005794 0.000050902 14 1 -0.000022286 0.000008838 -0.000014553 15 1 0.000014913 -0.000020923 0.000021288 16 1 0.000032526 -0.000000651 0.000033754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167885 RMS 0.000060015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182253 RMS 0.000034252 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18516 0.00353 0.00987 0.01705 0.02121 Eigenvalues --- 0.02714 0.03033 0.04205 0.04437 0.04748 Eigenvalues --- 0.05070 0.05641 0.05837 0.06126 0.06273 Eigenvalues --- 0.06425 0.06942 0.07337 0.07474 0.07686 Eigenvalues --- 0.08226 0.09419 0.09698 0.12472 0.14223 Eigenvalues --- 0.16116 0.17369 0.22023 0.30862 0.36197 Eigenvalues --- 0.37925 0.38186 0.38242 0.38582 0.38715 Eigenvalues --- 0.38818 0.38932 0.38981 0.39582 0.41790 Eigenvalues --- 0.46193 0.499121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60578 -0.53299 -0.24377 -0.21985 0.20611 R13 D17 D20 A16 A25 1 0.18900 0.13279 0.13187 -0.09650 0.09442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.20611 -0.00011 -0.18516 2 R2 -0.57953 -0.53299 -0.00003 0.00353 3 R3 0.00417 -0.00291 -0.00001 0.00987 4 R4 0.00346 -0.00373 0.00002 0.01705 5 R5 -0.06455 -0.24377 0.00000 0.02121 6 R6 0.00000 -0.00485 -0.00006 0.02714 7 R7 0.57938 0.60578 -0.00001 0.03033 8 R8 -0.00417 0.00029 -0.00001 0.04205 9 R9 -0.00347 0.00214 0.00004 0.04437 10 R10 -0.06459 -0.21985 0.00002 0.04748 11 R11 -0.00347 0.00292 0.00001 0.05070 12 R12 -0.00418 0.00136 0.00000 0.05641 13 R13 0.06457 0.18900 -0.00002 0.05837 14 R14 0.00000 0.00055 -0.00001 0.06126 15 R15 0.00346 -0.00223 0.00001 0.06273 16 R16 0.00417 -0.00280 0.00001 0.06425 17 A1 0.10825 0.09230 -0.00001 0.06942 18 A2 -0.04601 -0.02877 -0.00001 0.07337 19 A3 -0.02047 -0.04535 0.00000 0.07474 20 A4 0.04607 -0.00495 -0.00001 0.07686 21 A5 0.00887 0.04699 0.00001 0.08226 22 A6 -0.01831 0.00496 -0.00005 0.09419 23 A7 -0.00004 -0.00622 0.00001 0.09698 24 A8 -0.00986 0.00570 0.00000 0.12472 25 A9 0.00991 -0.00021 0.00020 0.14223 26 A10 -0.10809 -0.08690 0.00013 0.16116 27 A11 0.04611 0.04409 0.00003 0.17369 28 A12 0.02058 0.04296 0.00009 0.22023 29 A13 -0.04608 -0.04113 0.00002 0.30862 30 A14 -0.00910 -0.02517 -0.00001 0.36197 31 A15 0.01838 -0.00838 0.00000 0.37925 32 A16 -0.10817 -0.09650 0.00000 0.38186 33 A17 -0.00891 -0.02036 0.00000 0.38242 34 A18 -0.04615 0.00924 0.00000 0.38582 35 A19 0.02049 0.03003 0.00000 0.38715 36 A20 0.04607 0.03172 0.00000 0.38818 37 A21 0.01832 -0.00589 0.00001 0.38932 38 A22 0.00002 -0.00489 0.00000 0.38981 39 A23 0.00984 0.01193 -0.00007 0.39582 40 A24 -0.00992 -0.00742 -0.00002 0.41790 41 A25 0.10824 0.09442 0.00002 0.46193 42 A26 0.00892 0.03737 -0.00008 0.49912 43 A27 0.04609 -0.02175 0.000001000.00000 44 A28 -0.02045 -0.03572 0.000001000.00000 45 A29 -0.04613 -0.02471 0.000001000.00000 46 A30 -0.01832 0.00330 0.000001000.00000 47 D1 0.05450 0.04131 0.000001000.00000 48 D2 0.05242 0.04345 0.000001000.00000 49 D3 0.16611 0.08637 0.000001000.00000 50 D4 0.16403 0.08850 0.000001000.00000 51 D5 -0.01384 -0.05460 0.000001000.00000 52 D6 -0.01592 -0.05246 0.000001000.00000 53 D7 0.00004 0.01251 0.000001000.00000 54 D8 0.00074 0.02318 0.000001000.00000 55 D9 0.01194 0.01387 0.000001000.00000 56 D10 -0.01185 0.00949 0.000001000.00000 57 D11 -0.01115 0.02016 0.000001000.00000 58 D12 0.00006 0.01085 0.000001000.00000 59 D13 -0.00066 -0.00572 0.000001000.00000 60 D14 0.00005 0.00495 0.000001000.00000 61 D15 0.01125 -0.00437 0.000001000.00000 62 D16 0.05484 0.04145 0.000001000.00000 63 D17 0.16630 0.13279 0.000001000.00000 64 D18 -0.01361 -0.02606 0.000001000.00000 65 D19 0.05287 0.04053 0.000001000.00000 66 D20 0.16433 0.13187 0.000001000.00000 67 D21 -0.01559 -0.02698 0.000001000.00000 68 D22 -0.00002 0.01234 0.000001000.00000 69 D23 0.00065 0.02158 0.000001000.00000 70 D24 0.01183 0.01200 0.000001000.00000 71 D25 -0.01187 0.00883 0.000001000.00000 72 D26 -0.01120 0.01807 0.000001000.00000 73 D27 -0.00002 0.00849 0.000001000.00000 74 D28 -0.00070 -0.01053 0.000001000.00000 75 D29 -0.00003 -0.00130 0.000001000.00000 76 D30 0.01115 -0.01088 0.000001000.00000 77 D31 -0.05470 -0.04936 0.000001000.00000 78 D32 -0.05251 -0.04680 0.000001000.00000 79 D33 0.01370 0.02252 0.000001000.00000 80 D34 0.01589 0.02509 0.000001000.00000 81 D35 -0.16624 -0.09057 0.000001000.00000 82 D36 -0.16405 -0.08801 0.000001000.00000 83 D37 -0.05458 -0.05483 0.000001000.00000 84 D38 0.01384 0.03412 0.000001000.00000 85 D39 -0.16611 -0.08237 0.000001000.00000 86 D40 -0.05273 -0.05345 0.000001000.00000 87 D41 0.01570 0.03550 0.000001000.00000 88 D42 -0.16425 -0.08099 0.000001000.00000 RFO step: Lambda0=6.446556507D-08 Lambda=-1.04181280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130096 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00007 0.00000 -0.00002 -0.00002 2.61051 R2 4.04251 0.00018 0.00000 0.00095 0.00095 4.04346 R3 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R4 2.03005 0.00000 0.00000 0.00000 0.00000 2.03006 R5 2.61091 -0.00001 0.00000 -0.00016 -0.00016 2.61076 R6 2.03414 -0.00004 0.00000 -0.00002 -0.00002 2.03411 R7 4.04096 0.00005 0.00000 0.00175 0.00175 4.04271 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.03011 0.00000 0.00000 -0.00004 -0.00004 2.03007 R10 2.61084 0.00002 0.00000 -0.00020 -0.00020 2.61063 R11 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02945 R13 2.61053 -0.00008 0.00000 0.00003 0.00003 2.61056 R14 2.03415 -0.00004 0.00000 -0.00008 -0.00008 2.03407 R15 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80407 0.00001 0.00000 0.00007 0.00007 1.80415 A2 2.08860 -0.00002 0.00000 0.00000 0.00000 2.08859 A3 2.07406 0.00001 0.00000 -0.00006 -0.00006 2.07400 A4 1.76352 0.00004 0.00000 0.00011 0.00011 1.76364 A5 1.59586 -0.00004 0.00000 -0.00025 -0.00025 1.59562 A6 2.00155 0.00001 0.00000 0.00008 0.00008 2.00164 A7 2.12284 0.00005 0.00000 0.00047 0.00047 2.12331 A8 2.04995 -0.00003 0.00000 -0.00004 -0.00004 2.04991 A9 2.04989 -0.00002 0.00000 -0.00003 -0.00003 2.04986 A10 1.80451 0.00001 0.00000 0.00005 0.00005 1.80455 A11 2.08836 -0.00002 0.00000 -0.00018 -0.00018 2.08818 A12 2.07377 0.00001 0.00000 0.00036 0.00036 2.07413 A13 1.76406 0.00001 0.00000 0.00021 0.00021 1.76428 A14 1.59630 -0.00002 0.00000 -0.00088 -0.00088 1.59542 A15 2.00135 0.00001 0.00000 0.00014 0.00014 2.00148 A16 1.80446 0.00002 0.00000 -0.00020 -0.00020 1.80426 A17 1.59589 -0.00001 0.00000 -0.00022 -0.00022 1.59567 A18 1.76363 0.00004 0.00000 -0.00001 -0.00001 1.76361 A19 2.07449 -0.00001 0.00000 -0.00006 -0.00006 2.07443 A20 2.08804 -0.00002 0.00000 0.00013 0.00013 2.08817 A21 2.00143 0.00001 0.00000 0.00015 0.00015 2.00158 A22 2.12335 0.00006 0.00000 0.00027 0.00027 2.12362 A23 2.04981 -0.00002 0.00000 0.00008 0.00008 2.04989 A24 2.05003 -0.00004 0.00000 -0.00007 -0.00007 2.04996 A25 1.80435 -0.00001 0.00000 0.00005 0.00005 1.80440 A26 1.59530 -0.00002 0.00000 -0.00030 -0.00030 1.59500 A27 1.76436 0.00001 0.00000 0.00003 0.00003 1.76439 A28 2.07434 0.00000 0.00000 0.00023 0.00023 2.07457 A29 2.08815 0.00000 0.00000 -0.00023 -0.00023 2.08791 A30 2.00144 0.00001 0.00000 0.00012 0.00012 2.00155 D1 1.13089 -0.00005 0.00000 0.00045 0.00045 1.13135 D2 -1.63459 -0.00007 0.00000 -0.00073 -0.00073 -1.63533 D3 3.07201 -0.00001 0.00000 0.00064 0.00064 3.07266 D4 0.30653 -0.00003 0.00000 -0.00054 -0.00054 0.30598 D5 -0.60082 -0.00001 0.00000 0.00072 0.00072 -0.60010 D6 2.91688 -0.00003 0.00000 -0.00047 -0.00047 2.91642 D7 -0.00021 0.00001 0.00000 -0.00159 -0.00159 -0.00180 D8 -2.09689 0.00001 0.00000 -0.00176 -0.00176 -2.09865 D9 2.17064 0.00000 0.00000 -0.00181 -0.00181 2.16883 D10 -2.17109 0.00001 0.00000 -0.00167 -0.00167 -2.17276 D11 2.01541 0.00001 0.00000 -0.00183 -0.00183 2.01358 D12 -0.00024 0.00001 0.00000 -0.00189 -0.00189 -0.00213 D13 2.09630 0.00000 0.00000 -0.00171 -0.00171 2.09458 D14 -0.00039 0.00001 0.00000 -0.00188 -0.00188 -0.00226 D15 -2.01604 0.00000 0.00000 -0.00193 -0.00193 -2.01797 D16 -1.13132 0.00004 0.00000 0.00136 0.00136 -1.12996 D17 -3.07331 0.00003 0.00000 0.00115 0.00115 -3.07216 D18 0.60108 0.00003 0.00000 0.00046 0.00046 0.60154 D19 1.63418 0.00006 0.00000 0.00255 0.00255 1.63673 D20 -0.30781 0.00004 0.00000 0.00233 0.00233 -0.30547 D21 -2.91661 0.00004 0.00000 0.00165 0.00164 -2.91496 D22 0.00064 0.00001 0.00000 -0.00201 -0.00201 -0.00138 D23 2.09767 -0.00001 0.00000 -0.00217 -0.00217 2.09549 D24 -2.16983 0.00000 0.00000 -0.00207 -0.00207 -2.17190 D25 2.17166 0.00000 0.00000 -0.00211 -0.00211 2.16956 D26 -2.01450 -0.00002 0.00000 -0.00226 -0.00226 -2.01676 D27 0.00119 -0.00001 0.00000 -0.00216 -0.00216 -0.00097 D28 -2.09577 0.00000 0.00000 -0.00214 -0.00214 -2.09791 D29 0.00126 -0.00001 0.00000 -0.00230 -0.00230 -0.00104 D30 2.01695 0.00000 0.00000 -0.00219 -0.00219 2.01475 D31 1.13018 -0.00004 0.00000 0.00091 0.00091 1.13109 D32 -1.63684 -0.00003 0.00000 0.00010 0.00010 -1.63674 D33 -0.60193 -0.00003 0.00000 0.00131 0.00131 -0.60062 D34 2.91423 -0.00002 0.00000 0.00050 0.00050 2.91473 D35 3.07144 0.00002 0.00000 0.00081 0.00081 3.07225 D36 0.30441 0.00003 0.00000 0.00000 0.00000 0.30442 D37 -1.13032 0.00005 0.00000 0.00076 0.00076 -1.12956 D38 0.60098 0.00002 0.00000 0.00051 0.00051 0.60149 D39 -3.07246 0.00005 0.00000 0.00079 0.00079 -3.07167 D40 1.63665 0.00004 0.00000 0.00160 0.00160 1.63825 D41 -2.91523 0.00001 0.00000 0.00135 0.00135 -2.91388 D42 -0.30549 0.00004 0.00000 0.00163 0.00163 -0.30385 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003771 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-4.887977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623765 -2.709325 -0.049288 2 6 0 -1.374042 -1.551393 -0.117124 3 6 0 -0.837215 -0.365672 -0.580341 4 6 0 0.662933 0.099919 0.872043 5 6 0 0.573375 -0.945673 1.770500 6 6 0 0.874570 -2.243537 1.405492 7 1 0 -1.053725 -3.597205 0.375111 8 1 0 -2.248780 -1.489614 0.507110 9 1 0 -0.054520 -0.805892 2.633522 10 1 0 1.658370 -2.412557 0.690586 11 1 0 0.731969 -3.040268 2.111349 12 1 0 0.123063 -2.887469 -0.800651 13 1 0 -1.429834 0.529708 -0.559422 14 1 0 -0.104418 -0.400267 -1.365108 15 1 0 1.433153 0.075807 0.123573 16 1 0 0.359947 1.085553 1.172156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412527 1.381553 0.000000 4 C 3.224328 2.802597 2.139308 0.000000 5 C 2.802720 2.778930 2.802253 1.381488 0.000000 6 C 2.139708 2.802441 3.224921 2.412704 1.381448 7 H 1.073924 2.128438 3.376770 4.106408 3.409573 8 H 2.106644 1.076407 2.106730 3.337344 3.139520 9 H 3.338348 3.140535 3.336963 2.106666 1.076382 10 H 2.417359 3.254154 3.468853 2.708571 2.120183 11 H 2.572138 3.408537 4.106214 3.376599 2.128064 12 H 1.074259 2.119819 2.707421 3.466100 3.253332 13 H 3.376584 2.128314 1.073937 2.571670 3.408538 14 H 2.707924 2.120024 1.074265 2.417407 3.254060 15 H 3.466663 3.253622 2.417637 1.074256 2.120143 16 H 4.106180 3.409170 2.571089 1.073938 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.571464 0.000000 8 H 3.336286 2.426422 0.000000 9 H 2.106677 3.726963 3.131114 0.000000 10 H 1.074244 2.976302 4.018869 3.048010 0.000000 11 H 1.073941 2.552137 3.723301 2.425626 1.808537 12 H 2.417949 1.808583 3.047930 4.019707 2.192372 13 H 4.106343 4.248085 2.426072 3.724273 4.444823 14 H 3.468758 3.761644 3.047978 4.019460 3.373813 15 H 2.708262 4.442843 4.019238 3.048017 2.562066 16 H 3.376702 4.956004 3.725483 2.425889 3.762258 11 12 13 14 15 11 H 0.000000 12 H 2.978903 0.000000 13 H 4.954911 3.761220 0.000000 14 H 4.444649 2.560573 1.808511 0.000000 15 H 3.762025 3.369203 2.978121 2.192474 0.000000 16 H 4.247691 4.442182 2.551596 2.976743 1.808558 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 1.069229 1.206648 -0.179143 2 6 0 1.389450 0.000974 0.414266 3 6 0 1.070347 -1.205878 -0.177652 4 6 0 -1.068960 -1.206740 -0.179193 5 6 0 -1.389479 -0.000932 0.413938 6 6 0 -1.070479 1.205963 -0.177704 7 1 0 1.275096 2.124975 0.338165 8 1 0 1.564838 0.001712 1.476288 9 1 0 -1.566274 -0.001731 1.475701 10 1 0 -1.097225 1.281465 -1.248958 11 1 0 -1.277038 2.122933 0.341767 12 1 0 1.095147 1.279740 -1.250599 13 1 0 1.276836 -2.123108 0.341379 14 1 0 1.097599 -1.280831 -1.248953 15 1 0 -1.094874 -1.280600 -1.250594 16 1 0 -1.274758 -2.124756 0.338723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350746 3.7601458 2.3809634 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 228.8491657849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000042 -0.000518 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802136 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 -0.000067870 0.000009843 -0.000050873 2 6 0.000053024 -0.000002528 0.000054405 3 6 0.000004699 -0.000008516 -0.000024457 4 6 -0.000073674 0.000031198 -0.000014312 5 6 0.000073399 -0.000033245 -0.000017427 6 6 0.000043288 0.000034743 0.000083016 7 1 -0.000020784 0.000018885 0.000021220 8 1 -0.000028471 -0.000025038 -0.000084596 9 1 0.000021251 -0.000000445 -0.000000519 10 1 0.000000730 0.000017873 -0.000005365 11 1 -0.000010268 -0.000009598 -0.000010856 12 1 -0.000002580 -0.000022947 0.000001111 13 1 -0.000002542 -0.000001724 0.000025308 14 1 -0.000013420 0.000001491 -0.000008388 15 1 0.000009654 -0.000008345 0.000013533 16 1 0.000013562 -0.000001648 0.000018200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084596 RMS 0.000032400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082571 RMS 0.000017189 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18465 0.00485 0.01018 0.01694 0.02116 Eigenvalues --- 0.02637 0.03038 0.04184 0.04445 0.04734 Eigenvalues --- 0.05078 0.05638 0.05815 0.06127 0.06262 Eigenvalues --- 0.06425 0.06937 0.07323 0.07474 0.07681 Eigenvalues --- 0.08227 0.09313 0.09700 0.12480 0.13172 Eigenvalues --- 0.15922 0.17367 0.21916 0.30854 0.36196 Eigenvalues --- 0.37925 0.38186 0.38242 0.38583 0.38715 Eigenvalues --- 0.38818 0.38931 0.38981 0.39503 0.41784 Eigenvalues --- 0.46196 0.498301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59550 -0.54313 -0.24354 -0.21951 0.20662 R13 D17 D20 A16 A25 1 0.18954 0.13142 0.12716 -0.09569 0.09508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.20662 -0.00005 -0.18465 2 R2 -0.57950 -0.54313 -0.00001 0.00485 3 R3 0.00417 -0.00286 0.00000 0.01018 4 R4 0.00346 -0.00368 0.00001 0.01694 5 R5 -0.06456 -0.24354 0.00001 0.02116 6 R6 0.00000 -0.00470 -0.00004 0.02637 7 R7 0.57943 0.59550 0.00000 0.03038 8 R8 -0.00417 0.00042 0.00000 0.04184 9 R9 -0.00347 0.00227 0.00003 0.04445 10 R10 -0.06457 -0.21951 0.00000 0.04734 11 R11 -0.00347 0.00304 0.00000 0.05078 12 R12 -0.00418 0.00141 0.00000 0.05638 13 R13 0.06457 0.18954 0.00001 0.05815 14 R14 0.00000 0.00084 0.00000 0.06127 15 R15 0.00346 -0.00206 0.00001 0.06262 16 R16 0.00417 -0.00279 0.00000 0.06425 17 A1 0.10824 0.09225 0.00000 0.06937 18 A2 -0.04606 -0.02840 0.00000 0.07323 19 A3 -0.02042 -0.04501 0.00000 0.07474 20 A4 0.04611 -0.00737 -0.00001 0.07681 21 A5 0.00886 0.04939 0.00000 0.08227 22 A6 -0.01830 0.00433 -0.00003 0.09313 23 A7 0.00008 -0.00824 0.00001 0.09700 24 A8 -0.00991 0.00607 0.00000 0.12480 25 A9 0.00986 0.00028 0.00010 0.13172 26 A10 -0.10813 -0.08701 0.00006 0.15922 27 A11 0.04609 0.04336 0.00002 0.17367 28 A12 0.02053 0.04219 0.00004 0.21916 29 A13 -0.04609 -0.04226 0.00001 0.30854 30 A14 -0.00903 -0.01986 0.00000 0.36196 31 A15 0.01834 -0.00895 0.00000 0.37925 32 A16 -0.10821 -0.09569 0.00000 0.38186 33 A17 -0.00886 -0.01689 0.00000 0.38242 34 A18 -0.04616 0.00716 0.00000 0.38583 35 A19 0.02043 0.02955 0.00000 0.38715 36 A20 0.04607 0.03186 0.00000 0.38818 37 A21 0.01830 -0.00671 0.00000 0.38931 38 A22 -0.00009 -0.00746 0.00000 0.38981 39 A23 0.00991 0.01199 -0.00003 0.39503 40 A24 -0.00987 -0.00628 -0.00002 0.41784 41 A25 0.10821 0.09508 0.00000 0.46196 42 A26 0.00894 0.04035 -0.00004 0.49830 43 A27 0.04611 -0.02324 0.000001000.00000 44 A28 -0.02047 -0.03720 0.000001000.00000 45 A29 -0.04608 -0.02378 0.000001000.00000 46 A30 -0.01831 0.00276 0.000001000.00000 47 D1 0.05450 0.04077 0.000001000.00000 48 D2 0.05241 0.04622 0.000001000.00000 49 D3 0.16613 0.08295 0.000001000.00000 50 D4 0.16404 0.08840 0.000001000.00000 51 D5 -0.01382 -0.05806 0.000001000.00000 52 D6 -0.01592 -0.05261 0.000001000.00000 53 D7 -0.00004 0.01594 0.000001000.00000 54 D8 0.00072 0.02720 0.000001000.00000 55 D9 0.01191 0.01794 0.000001000.00000 56 D10 -0.01190 0.01353 0.000001000.00000 57 D11 -0.01115 0.02480 0.000001000.00000 58 D12 0.00005 0.01554 0.000001000.00000 59 D13 -0.00071 -0.00129 0.000001000.00000 60 D14 0.00004 0.00998 0.000001000.00000 61 D15 0.01124 0.00072 0.000001000.00000 62 D16 0.05477 0.03827 0.000001000.00000 63 D17 0.16625 0.13142 0.000001000.00000 64 D18 -0.01368 -0.02328 0.000001000.00000 65 D19 0.05282 0.03400 0.000001000.00000 66 D20 0.16430 0.12716 0.000001000.00000 67 D21 -0.01563 -0.02755 0.000001000.00000 68 D22 0.00005 0.01625 0.000001000.00000 69 D23 0.00071 0.02617 0.000001000.00000 70 D24 0.01189 0.01629 0.000001000.00000 71 D25 -0.01188 0.01139 0.000001000.00000 72 D26 -0.01122 0.02130 0.000001000.00000 73 D27 -0.00004 0.01143 0.000001000.00000 74 D28 -0.00069 -0.00744 0.000001000.00000 75 D29 -0.00004 0.00248 0.000001000.00000 76 D30 0.01115 -0.00740 0.000001000.00000 77 D31 -0.05460 -0.05127 0.000001000.00000 78 D32 -0.05246 -0.04486 0.000001000.00000 79 D33 0.01377 0.01616 0.000001000.00000 80 D34 0.01591 0.02257 0.000001000.00000 81 D35 -0.16619 -0.09443 0.000001000.00000 82 D36 -0.16405 -0.08802 0.000001000.00000 83 D37 -0.05465 -0.05652 0.000001000.00000 84 D38 0.01380 0.03591 0.000001000.00000 85 D39 -0.16616 -0.08308 0.000001000.00000 86 D40 -0.05276 -0.05921 0.000001000.00000 87 D41 0.01568 0.03322 0.000001000.00000 88 D42 -0.16427 -0.08577 0.000001000.00000 RFO step: Lambda0=1.429149056D-08 Lambda=-2.40333663D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031074 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 -0.00004 0.00000 -0.00001 -0.00001 2.61050 R2 4.04346 0.00008 0.00000 0.00044 0.00044 4.04390 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03006 0.00000 0.00000 0.00000 0.00000 2.03005 R5 2.61076 0.00000 0.00000 -0.00007 -0.00007 2.61069 R6 2.03411 -0.00003 0.00000 -0.00003 -0.00003 2.03408 R7 4.04271 0.00002 0.00000 0.00076 0.00076 4.04346 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03007 0.00000 0.00000 -0.00002 -0.00002 2.03005 R10 2.61063 0.00000 0.00000 -0.00007 -0.00007 2.61057 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61056 -0.00003 0.00000 0.00000 0.00000 2.61056 R14 2.03407 -0.00001 0.00000 -0.00001 -0.00001 2.03406 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80415 0.00001 0.00000 0.00006 0.00006 1.80420 A2 2.08859 -0.00002 0.00000 -0.00012 -0.00012 2.08848 A3 2.07400 0.00001 0.00000 0.00010 0.00010 2.07410 A4 1.76364 0.00002 0.00000 0.00010 0.00010 1.76373 A5 1.59562 -0.00002 0.00000 -0.00018 -0.00018 1.59544 A6 2.00164 0.00000 0.00000 0.00003 0.00003 2.00167 A7 2.12331 0.00002 0.00000 0.00023 0.00023 2.12354 A8 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04990 A9 2.04986 -0.00001 0.00000 0.00001 0.00001 2.04987 A10 1.80455 0.00001 0.00000 -0.00003 -0.00003 1.80453 A11 2.08818 -0.00001 0.00000 -0.00007 -0.00007 2.08811 A12 2.07413 0.00001 0.00000 0.00016 0.00016 2.07429 A13 1.76428 0.00000 0.00000 0.00001 0.00001 1.76429 A14 1.59542 -0.00001 0.00000 -0.00032 -0.00032 1.59510 A15 2.00148 0.00001 0.00000 0.00008 0.00008 2.00157 A16 1.80426 0.00001 0.00000 -0.00003 -0.00003 1.80423 A17 1.59567 -0.00001 0.00000 -0.00021 -0.00021 1.59546 A18 1.76361 0.00002 0.00000 0.00010 0.00010 1.76371 A19 2.07443 -0.00001 0.00000 -0.00005 -0.00005 2.07438 A20 2.08817 -0.00001 0.00000 0.00005 0.00005 2.08822 A21 2.00158 0.00001 0.00000 0.00007 0.00007 2.00164 A22 2.12362 0.00003 0.00000 0.00010 0.00010 2.12372 A23 2.04989 -0.00002 0.00000 0.00003 0.00003 2.04991 A24 2.04996 -0.00002 0.00000 -0.00001 -0.00001 2.04995 A25 1.80440 -0.00001 0.00000 0.00000 0.00000 1.80440 A26 1.59500 -0.00001 0.00000 -0.00007 -0.00007 1.59493 A27 1.76439 0.00000 0.00000 -0.00006 -0.00006 1.76433 A28 2.07457 0.00000 0.00000 0.00002 0.00002 2.07460 A29 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A30 2.00155 0.00000 0.00000 0.00005 0.00005 2.00160 D1 1.13135 -0.00002 0.00000 -0.00010 -0.00010 1.13124 D2 -1.63533 -0.00004 0.00000 -0.00078 -0.00078 -1.63610 D3 3.07266 -0.00001 0.00000 0.00000 0.00000 3.07266 D4 0.30598 -0.00002 0.00000 -0.00067 -0.00067 0.30531 D5 -0.60010 -0.00001 0.00000 0.00004 0.00004 -0.60005 D6 2.91642 -0.00002 0.00000 -0.00063 -0.00063 2.91578 D7 -0.00180 0.00000 0.00000 -0.00006 -0.00006 -0.00186 D8 -2.09865 0.00001 0.00000 -0.00006 -0.00006 -2.09871 D9 2.16883 0.00000 0.00000 -0.00009 -0.00009 2.16874 D10 -2.17276 0.00001 0.00000 0.00000 0.00000 -2.17275 D11 2.01358 0.00002 0.00000 0.00000 0.00000 2.01358 D12 -0.00213 0.00001 0.00000 -0.00002 -0.00002 -0.00215 D13 2.09458 0.00001 0.00000 0.00000 0.00000 2.09458 D14 -0.00226 0.00001 0.00000 0.00000 0.00000 -0.00226 D15 -2.01797 0.00001 0.00000 -0.00002 -0.00002 -2.01800 D16 -1.12996 0.00002 0.00000 0.00031 0.00031 -1.12964 D17 -3.07216 0.00001 0.00000 0.00035 0.00035 -3.07181 D18 0.60154 0.00001 0.00000 -0.00003 -0.00003 0.60151 D19 1.63673 0.00003 0.00000 0.00098 0.00098 1.63771 D20 -0.30547 0.00003 0.00000 0.00102 0.00102 -0.30446 D21 -2.91496 0.00003 0.00000 0.00064 0.00064 -2.91432 D22 -0.00138 0.00001 0.00000 -0.00029 -0.00029 -0.00166 D23 2.09549 0.00000 0.00000 -0.00041 -0.00041 2.09509 D24 -2.17190 0.00001 0.00000 -0.00038 -0.00038 -2.17227 D25 2.16956 0.00000 0.00000 -0.00037 -0.00037 2.16919 D26 -2.01676 -0.00001 0.00000 -0.00049 -0.00049 -2.01725 D27 -0.00097 0.00000 0.00000 -0.00046 -0.00046 -0.00142 D28 -2.09791 0.00001 0.00000 -0.00036 -0.00036 -2.09827 D29 -0.00104 -0.00001 0.00000 -0.00048 -0.00048 -0.00152 D30 2.01475 0.00000 0.00000 -0.00045 -0.00045 2.01431 D31 1.13109 -0.00003 0.00000 0.00010 0.00010 1.13118 D32 -1.63674 -0.00002 0.00000 -0.00026 -0.00026 -1.63700 D33 -0.60062 -0.00002 0.00000 0.00038 0.00038 -0.60025 D34 2.91473 -0.00001 0.00000 0.00002 0.00002 2.91475 D35 3.07225 0.00000 0.00000 0.00022 0.00022 3.07247 D36 0.30442 0.00002 0.00000 -0.00013 -0.00013 0.30429 D37 -1.12956 0.00003 0.00000 0.00006 0.00006 -1.12951 D38 0.60149 0.00001 0.00000 -0.00002 -0.00002 0.60147 D39 -3.07167 0.00002 0.00000 0.00013 0.00013 -3.07154 D40 1.63825 0.00001 0.00000 0.00042 0.00042 1.63867 D41 -2.91388 0.00000 0.00000 0.00034 0.00034 -2.91354 D42 -0.30385 0.00001 0.00000 0.00049 0.00049 -0.30337 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.130219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 3.2267 1.5528 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1393 1.5528 3.2267 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.37 64.0919 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6676 121.8667 112.7354 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8314 121.8236 112.8461 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0489 98.0659 111.2 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4221 108.8633 112.3207 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6854 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6567 124.8076 124.8103 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4514 119.6772 115.5031 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4485 115.5069 119.6789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3933 100.0 64.105 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6437 112.7364 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8391 112.8457 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0857 111.201 98.0776 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4109 112.3193 108.8317 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6766 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3765 100.0 64.0919 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.425 112.3207 108.8633 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0477 111.2 98.0659 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8563 112.8461 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6431 112.7354 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.682 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6746 124.8103 124.8076 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4498 115.5031 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.454 119.6789 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3845 64.105 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3869 108.8317 112.3193 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0923 98.0776 111.201 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8644 121.8239 112.8457 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6286 121.8666 112.7364 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6806 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8213 95.8911 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.6974 -83.0149 -64.3066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0502 179.0979 -127.1606 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.5315 0.1918 53.8594 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.383 -1.0918 -4.8491 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0983 -179.9979 176.1708 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1032 -0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2437 -116.9847 -119.9044 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.2646 121.5906 119.2973 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4899 -121.5984 -119.2958 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3696 121.417 120.7998 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1221 -0.0076 0.0015 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0108 116.9705 119.9055 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1297 -0.014 0.0011 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.6214 -121.4387 -120.7973 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7417 -114.6983 -95.8761 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0216 127.1343 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4656 4.8225 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.7776 64.2486 83.0643 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.5022 -53.9189 -0.1668 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0151 -176.2306 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0788 0.0 -0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.063 119.9055 116.9705 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4406 -119.2958 -121.5984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3064 119.2973 121.5906 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5518 -120.7973 -121.4387 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0553 0.0015 -0.0076 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2014 -119.9044 -116.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0595 0.0011 -0.014 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4369 120.7998 121.417 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8066 114.6734 95.8911 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.7785 -64.3066 -83.0149 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4133 -4.8491 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0016 176.1708 -179.9979 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0269 -127.1606 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4418 53.8594 0.1918 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7192 -95.8761 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4628 1.0747 4.8225 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9938 -179.1072 127.1343 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.865 83.0643 64.2486 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.953 -179.9849 -176.2306 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4096 -0.1668 -53.9189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623765 -2.709325 -0.049288 2 6 0 -1.374042 -1.551393 -0.117124 3 6 0 -0.837215 -0.365672 -0.580341 4 6 0 0.662933 0.099919 0.872043 5 6 0 0.573375 -0.945673 1.770500 6 6 0 0.874570 -2.243537 1.405492 7 1 0 -1.053725 -3.597205 0.375111 8 1 0 -2.248780 -1.489614 0.507110 9 1 0 -0.054520 -0.805892 2.633522 10 1 0 1.658370 -2.412557 0.690586 11 1 0 0.731969 -3.040268 2.111349 12 1 0 0.123063 -2.887469 -0.800651 13 1 0 -1.429834 0.529708 -0.559422 14 1 0 -0.104418 -0.400267 -1.365108 15 1 0 1.433153 0.075807 0.123573 16 1 0 0.359947 1.085553 1.172156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412527 1.381553 0.000000 4 C 3.224328 2.802597 2.139308 0.000000 5 C 2.802720 2.778930 2.802253 1.381488 0.000000 6 C 2.139708 2.802441 3.224921 2.412704 1.381448 7 H 1.073924 2.128438 3.376770 4.106408 3.409573 8 H 2.106644 1.076407 2.106730 3.337344 3.139520 9 H 3.338348 3.140535 3.336963 2.106666 1.076382 10 H 2.417359 3.254154 3.468853 2.708571 2.120183 11 H 2.572138 3.408537 4.106214 3.376599 2.128064 12 H 1.074259 2.119819 2.707421 3.466100 3.253332 13 H 3.376584 2.128314 1.073937 2.571670 3.408538 14 H 2.707924 2.120024 1.074265 2.417407 3.254060 15 H 3.466663 3.253622 2.417637 1.074256 2.120143 16 H 4.106180 3.409170 2.571089 1.073938 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.571464 0.000000 8 H 3.336286 2.426422 0.000000 9 H 2.106677 3.726963 3.131114 0.000000 10 H 1.074244 2.976302 4.018869 3.048010 0.000000 11 H 1.073941 2.552137 3.723301 2.425626 1.808537 12 H 2.417949 1.808583 3.047930 4.019707 2.192372 13 H 4.106343 4.248085 2.426072 3.724273 4.444823 14 H 3.468758 3.761644 3.047978 4.019460 3.373813 15 H 2.708262 4.442843 4.019238 3.048017 2.562066 16 H 3.376702 4.956004 3.725483 2.425889 3.762258 11 12 13 14 15 11 H 0.000000 12 H 2.978903 0.000000 13 H 4.954911 3.761220 0.000000 14 H 4.444649 2.560573 1.808511 0.000000 15 H 3.762025 3.369203 2.978121 2.192474 0.000000 16 H 4.247691 4.442182 2.551596 2.976743 1.808558 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 1.069229 1.206648 -0.179143 2 6 0 1.389450 0.000974 0.414266 3 6 0 1.070347 -1.205878 -0.177652 4 6 0 -1.068960 -1.206740 -0.179193 5 6 0 -1.389479 -0.000932 0.413938 6 6 0 -1.070479 1.205963 -0.177704 7 1 0 1.275096 2.124975 0.338165 8 1 0 1.564838 0.001712 1.476288 9 1 0 -1.566274 -0.001731 1.475701 10 1 0 -1.097225 1.281465 -1.248958 11 1 0 -1.277038 2.122933 0.341767 12 1 0 1.095147 1.279740 -1.250599 13 1 0 1.276836 -2.123108 0.341379 14 1 0 1.097599 -1.280831 -1.248953 15 1 0 -1.094874 -1.280600 -1.250594 16 1 0 -1.274758 -2.124756 0.338723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350746 3.7601458 2.3809634 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09243 -1.03908 -0.94470 -0.87850 Alpha occ. eigenvalues -- -0.77588 -0.72506 -0.66475 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52286 -0.50441 -0.48531 Alpha occ. eigenvalues -- -0.47659 -0.31357 -0.29210 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28735 0.30578 Alpha virt. eigenvalues -- 0.31842 0.34073 0.35698 0.37627 0.38685 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43029 0.48098 0.53549 Alpha virt. eigenvalues -- 0.59314 0.63302 0.84107 0.87173 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98627 1.00489 1.01012 1.07034 Alpha virt. eigenvalues -- 1.08313 1.09471 1.12989 1.16186 1.18648 Alpha virt. eigenvalues -- 1.25697 1.25779 1.31740 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36831 1.37289 1.37355 1.40836 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46658 1.47398 1.61236 1.78604 Alpha virt. eigenvalues -- 1.84836 1.86685 1.97393 2.11095 2.63506 Alpha virt. eigenvalues -- 2.69628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342327 0.439357 -0.105905 -0.020021 -0.033034 0.080989 2 C 0.439357 5.282100 0.439163 -0.033057 -0.086212 -0.033043 3 C -0.105905 0.439163 5.342475 0.081249 -0.033077 -0.020023 4 C -0.020021 -0.033057 0.081249 5.342352 0.439135 -0.105847 5 C -0.033034 -0.086212 -0.033077 0.439135 5.282145 0.439348 6 C 0.080989 -0.033043 -0.020023 -0.105847 0.439348 5.342364 7 H 0.392458 -0.044173 0.003247 0.000120 0.000415 -0.009515 8 H -0.043487 0.407738 -0.043482 0.000480 -0.000290 0.000475 9 H 0.000477 -0.000293 0.000475 -0.043479 0.407769 -0.043468 10 H -0.016287 -0.000076 0.000332 0.000906 -0.054271 0.395185 11 H -0.009487 0.000417 0.000120 0.003249 -0.044244 0.392464 12 H 0.395188 -0.054347 0.000902 0.000335 -0.000073 -0.016276 13 H 0.003250 -0.044203 0.392460 -0.009516 0.000416 0.000120 14 H 0.000899 -0.054301 0.395160 -0.016293 -0.000072 0.000333 15 H 0.000334 -0.000074 -0.016299 0.395185 -0.054285 0.000910 16 H 0.000121 0.000418 -0.009531 0.392446 -0.044211 0.003248 7 8 9 10 11 12 1 C 0.392458 -0.043487 0.000477 -0.016287 -0.009487 0.395188 2 C -0.044173 0.407738 -0.000293 -0.000076 0.000417 -0.054347 3 C 0.003247 -0.043482 0.000475 0.000332 0.000120 0.000902 4 C 0.000120 0.000480 -0.043479 0.000906 0.003249 0.000335 5 C 0.000415 -0.000290 0.407769 -0.054271 -0.044244 -0.000073 6 C -0.009515 0.000475 -0.043468 0.395185 0.392464 -0.016276 7 H 0.468243 -0.002365 -0.000007 0.000225 -0.000082 -0.023484 8 H -0.002365 0.469840 0.000042 -0.000006 -0.000007 0.002377 9 H -0.000007 0.000042 0.469751 0.002372 -0.002372 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477378 -0.023491 -0.001574 11 H -0.000082 -0.000007 -0.002372 -0.023491 0.468374 0.000228 12 H -0.023484 0.002377 -0.000006 -0.001574 0.000228 0.477503 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001751 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000899 0.000334 0.000121 2 C -0.044203 -0.054301 -0.000074 0.000418 3 C 0.392460 0.395160 -0.016299 -0.009531 4 C -0.009516 -0.016293 0.395185 0.392446 5 C 0.000416 -0.000072 -0.054285 -0.044211 6 C 0.000120 0.000333 0.000910 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001751 -0.000069 -0.000004 13 H 0.468338 -0.023493 0.000228 -0.000083 14 H -0.023493 0.477469 -0.001575 0.000226 15 H 0.000228 -0.001575 0.477414 -0.023482 16 H -0.000083 0.000226 -0.023482 0.468322 Mulliken charges: 1 1 C -0.427177 2 C -0.219415 3 C -0.427267 4 C -0.427245 5 C -0.219461 6 C -0.427266 7 H 0.215012 8 H 0.208693 9 H 0.208745 10 H 0.217666 11 H 0.214922 12 H 0.217579 13 H 0.214953 14 H 0.217630 15 H 0.217636 16 H 0.214994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010721 3 C 0.005316 4 C 0.005385 5 C -0.010716 6 C 0.005322 Electronic spatial extent (au): = 587.6724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8307 YY= -35.7145 ZZ= -36.1427 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9347 YY= 3.1814 ZZ= 2.7533 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0079 YYY= 0.0023 ZZZ= -1.4103 XYY= 0.0025 XXY= -0.0001 XXZ= 2.2325 XZZ= -0.0032 YZZ= -0.0004 YYZ= 1.4203 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0334 YYYY= -307.7273 ZZZZ= -89.1589 XXXY= -0.0275 XXXZ= -0.0219 YYYX= 0.0054 YYYZ= -0.0005 ZZZX= -0.0045 ZZZY= -0.0002 XXYY= -116.4415 XXZZ= -75.9887 YYZZ= -68.2365 XXYZ= 0.0010 YYXZ= 0.0003 ZZXY= -0.0107 N-N= 2.288491657849D+02 E-N=-9.960439425526D+02 KE= 2.312138822341D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RHF|3-21G|C6H10|PW1413|04-Feb-2016| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||QST2first||0,1|C,-0.6237645336,-2.7093246162,-0.0492884948|C ,-1.3740418919,-1.5513928114,-0.1171237441|C,-0.8372148165,-0.36567212 69,-0.5803412812|C,0.6629332648,0.0999191395,0.8720428758|C,0.57337505 52,-0.9456731131,1.7704999288|C,0.874570126,-2.243536614,1.4054919582| H,-1.0537250256,-3.5972053915,0.3751114172|H,-2.2487799621,-1.48961399 21,0.507110496|H,-0.0545203509,-0.8058923525,2.6335219902|H,1.65836984 29,-2.4125573254,0.6905861739|H,0.7319691784,-3.040267619,2.1113491522 |H,0.1230628845,-2.8874686024,-0.8006511889|H,-1.4298343468,0.52970818 95,-0.5594215834|H,-0.104417926,-0.4002665049,-1.3651076746|H,1.433153 0188,0.0758070622,0.1235734475|H,0.3599469428,1.0855529182,1.172156087 1||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028021|RMSD=1.706e-009| RMSF=3.240e-005|Dipole=0.0443539,-0.0058261,-0.043542|Quadrupole=-1.12 42474,2.0414234,-0.917176,-1.0128444,-3.0689349,-1.0228736|PG=C01 [X(C 6H10)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:27:20 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" --------- QST2first --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6237645336,-2.7093246162,-0.0492884948 C,0,-1.3740418919,-1.5513928114,-0.1171237441 C,0,-0.8372148165,-0.3656721269,-0.5803412812 C,0,0.6629332648,0.0999191395,0.8720428758 C,0,0.5733750552,-0.9456731131,1.7704999288 C,0,0.874570126,-2.243536614,1.4054919582 H,0,-1.0537250256,-3.5972053915,0.3751114172 H,0,-2.2487799621,-1.4896139921,0.507110496 H,0,-0.0545203509,-0.8058923525,2.6335219902 H,0,1.6583698429,-2.4125573254,0.6905861739 H,0,0.7319691784,-3.040267619,2.1113491522 H,0,0.1230628845,-2.8874686024,-0.8006511889 H,0,-1.4298343468,0.5297081895,-0.5594215834 H,0,-0.104417926,-0.4002665049,-1.3651076746 H,0,1.4331530188,0.0758070622,0.1235734475 H,0,0.3599469428,1.0855529182,1.1721560871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1393 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.37 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6676 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8314 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0489 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4221 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6567 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4514 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4485 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3933 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6437 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0857 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4109 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3765 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.425 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0477 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8563 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6431 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.682 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6746 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4498 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.454 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3845 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3869 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0923 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8644 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6286 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8213 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.6974 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0502 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.5315 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.383 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0983 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2437 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2646 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4899 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3696 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1221 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0108 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1297 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6214 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7417 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0216 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4656 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7776 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.5022 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0151 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0788 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.063 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4406 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3064 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5518 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0553 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2014 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0595 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4369 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8066 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7785 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4133 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0016 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0269 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4418 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7192 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4628 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9938 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.865 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.953 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623765 -2.709325 -0.049288 2 6 0 -1.374042 -1.551393 -0.117124 3 6 0 -0.837215 -0.365672 -0.580341 4 6 0 0.662933 0.099919 0.872043 5 6 0 0.573375 -0.945673 1.770500 6 6 0 0.874570 -2.243537 1.405492 7 1 0 -1.053725 -3.597205 0.375111 8 1 0 -2.248780 -1.489614 0.507110 9 1 0 -0.054520 -0.805892 2.633522 10 1 0 1.658370 -2.412557 0.690586 11 1 0 0.731969 -3.040268 2.111349 12 1 0 0.123063 -2.887469 -0.800651 13 1 0 -1.429834 0.529708 -0.559422 14 1 0 -0.104418 -0.400267 -1.365108 15 1 0 1.433153 0.075807 0.123573 16 1 0 0.359947 1.085553 1.172156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412527 1.381553 0.000000 4 C 3.224328 2.802597 2.139308 0.000000 5 C 2.802720 2.778930 2.802253 1.381488 0.000000 6 C 2.139708 2.802441 3.224921 2.412704 1.381448 7 H 1.073924 2.128438 3.376770 4.106408 3.409573 8 H 2.106644 1.076407 2.106730 3.337344 3.139520 9 H 3.338348 3.140535 3.336963 2.106666 1.076382 10 H 2.417359 3.254154 3.468853 2.708571 2.120183 11 H 2.572138 3.408537 4.106214 3.376599 2.128064 12 H 1.074259 2.119819 2.707421 3.466100 3.253332 13 H 3.376584 2.128314 1.073937 2.571670 3.408538 14 H 2.707924 2.120024 1.074265 2.417407 3.254060 15 H 3.466663 3.253622 2.417637 1.074256 2.120143 16 H 4.106180 3.409170 2.571089 1.073938 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.571464 0.000000 8 H 3.336286 2.426422 0.000000 9 H 2.106677 3.726963 3.131114 0.000000 10 H 1.074244 2.976302 4.018869 3.048010 0.000000 11 H 1.073941 2.552137 3.723301 2.425626 1.808537 12 H 2.417949 1.808583 3.047930 4.019707 2.192372 13 H 4.106343 4.248085 2.426072 3.724273 4.444823 14 H 3.468758 3.761644 3.047978 4.019460 3.373813 15 H 2.708262 4.442843 4.019238 3.048017 2.562066 16 H 3.376702 4.956004 3.725483 2.425889 3.762258 11 12 13 14 15 11 H 0.000000 12 H 2.978903 0.000000 13 H 4.954911 3.761220 0.000000 14 H 4.444649 2.560573 1.808511 0.000000 15 H 3.762025 3.369203 2.978121 2.192474 0.000000 16 H 4.247691 4.442182 2.551596 2.976743 1.808558 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 1.069229 1.206648 -0.179143 2 6 0 1.389450 0.000974 0.414266 3 6 0 1.070347 -1.205878 -0.177652 4 6 0 -1.068960 -1.206740 -0.179193 5 6 0 -1.389479 -0.000932 0.413938 6 6 0 -1.070479 1.205963 -0.177704 7 1 0 1.275096 2.124975 0.338165 8 1 0 1.564838 0.001712 1.476288 9 1 0 -1.566274 -0.001731 1.475701 10 1 0 -1.097225 1.281465 -1.248958 11 1 0 -1.277038 2.122933 0.341767 12 1 0 1.095147 1.279740 -1.250599 13 1 0 1.276836 -2.123108 0.341379 14 1 0 1.097599 -1.280831 -1.248953 15 1 0 -1.094874 -1.280600 -1.250594 16 1 0 -1.274758 -2.124756 0.338723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350746 3.7601458 2.3809634 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 228.8491657849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802136 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.06D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-12 3.27D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09243 -1.03908 -0.94470 -0.87850 Alpha occ. eigenvalues -- -0.77588 -0.72506 -0.66475 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52286 -0.50441 -0.48531 Alpha occ. eigenvalues -- -0.47659 -0.31357 -0.29210 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28735 0.30578 Alpha virt. eigenvalues -- 0.31842 0.34073 0.35698 0.37627 0.38685 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43029 0.48098 0.53549 Alpha virt. eigenvalues -- 0.59314 0.63302 0.84107 0.87173 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98627 1.00489 1.01012 1.07034 Alpha virt. eigenvalues -- 1.08313 1.09471 1.12989 1.16186 1.18648 Alpha virt. eigenvalues -- 1.25697 1.25779 1.31740 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36831 1.37289 1.37355 1.40836 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46658 1.47398 1.61236 1.78604 Alpha virt. eigenvalues -- 1.84836 1.86685 1.97393 2.11095 2.63506 Alpha virt. eigenvalues -- 2.69628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342327 0.439357 -0.105905 -0.020021 -0.033034 0.080989 2 C 0.439357 5.282100 0.439163 -0.033057 -0.086212 -0.033043 3 C -0.105905 0.439163 5.342475 0.081249 -0.033077 -0.020023 4 C -0.020021 -0.033057 0.081249 5.342352 0.439135 -0.105847 5 C -0.033034 -0.086212 -0.033077 0.439135 5.282145 0.439348 6 C 0.080989 -0.033043 -0.020023 -0.105847 0.439348 5.342364 7 H 0.392458 -0.044173 0.003247 0.000120 0.000415 -0.009515 8 H -0.043487 0.407738 -0.043482 0.000480 -0.000290 0.000475 9 H 0.000477 -0.000293 0.000475 -0.043479 0.407769 -0.043468 10 H -0.016287 -0.000076 0.000332 0.000906 -0.054271 0.395185 11 H -0.009487 0.000417 0.000120 0.003249 -0.044244 0.392464 12 H 0.395188 -0.054347 0.000902 0.000335 -0.000073 -0.016276 13 H 0.003250 -0.044203 0.392460 -0.009516 0.000416 0.000120 14 H 0.000899 -0.054301 0.395160 -0.016293 -0.000072 0.000333 15 H 0.000334 -0.000074 -0.016299 0.395185 -0.054285 0.000910 16 H 0.000121 0.000418 -0.009531 0.392446 -0.044211 0.003248 7 8 9 10 11 12 1 C 0.392458 -0.043487 0.000477 -0.016287 -0.009487 0.395188 2 C -0.044173 0.407738 -0.000293 -0.000076 0.000417 -0.054347 3 C 0.003247 -0.043482 0.000475 0.000332 0.000120 0.000902 4 C 0.000120 0.000480 -0.043479 0.000906 0.003249 0.000335 5 C 0.000415 -0.000290 0.407769 -0.054271 -0.044244 -0.000073 6 C -0.009515 0.000475 -0.043468 0.395185 0.392464 -0.016276 7 H 0.468244 -0.002365 -0.000007 0.000225 -0.000082 -0.023484 8 H -0.002365 0.469840 0.000042 -0.000006 -0.000007 0.002377 9 H -0.000007 0.000042 0.469751 0.002372 -0.002372 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477378 -0.023491 -0.001574 11 H -0.000082 -0.000007 -0.002372 -0.023491 0.468374 0.000228 12 H -0.023484 0.002377 -0.000006 -0.001574 0.000228 0.477503 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001751 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000899 0.000334 0.000121 2 C -0.044203 -0.054301 -0.000074 0.000418 3 C 0.392460 0.395160 -0.016299 -0.009531 4 C -0.009516 -0.016293 0.395185 0.392446 5 C 0.000416 -0.000072 -0.054285 -0.044211 6 C 0.000120 0.000333 0.000910 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001751 -0.000069 -0.000004 13 H 0.468338 -0.023493 0.000228 -0.000083 14 H -0.023493 0.477469 -0.001575 0.000226 15 H 0.000228 -0.001575 0.477414 -0.023482 16 H -0.000083 0.000226 -0.023482 0.468322 Mulliken charges: 1 1 C -0.427177 2 C -0.219415 3 C -0.427267 4 C -0.427245 5 C -0.219461 6 C -0.427266 7 H 0.215012 8 H 0.208693 9 H 0.208745 10 H 0.217666 11 H 0.214922 12 H 0.217579 13 H 0.214953 14 H 0.217630 15 H 0.217636 16 H 0.214994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010721 3 C 0.005316 4 C 0.005385 5 C -0.010716 6 C 0.005322 APT charges: 1 1 C 0.064518 2 C -0.169182 3 C 0.064412 4 C 0.064481 5 C -0.168990 6 C 0.064213 7 H 0.005090 8 H 0.022936 9 H 0.022924 10 H 0.003773 11 H 0.004916 12 H 0.003665 13 H 0.004905 14 H 0.003670 15 H 0.003690 16 H 0.004978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073273 2 C -0.146246 3 C 0.072987 4 C 0.073149 5 C -0.146065 6 C 0.072902 Electronic spatial extent (au): = 587.6724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8307 YY= -35.7145 ZZ= -36.1427 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9347 YY= 3.1814 ZZ= 2.7533 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0079 YYY= 0.0023 ZZZ= -1.4103 XYY= 0.0025 XXY= -0.0001 XXZ= 2.2325 XZZ= -0.0032 YZZ= -0.0004 YYZ= 1.4203 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0334 YYYY= -307.7273 ZZZZ= -89.1589 XXXY= -0.0275 XXXZ= -0.0219 YYYX= 0.0054 YYYZ= -0.0005 ZZZX= -0.0045 ZZZY= -0.0002 XXYY= -116.4415 XXZZ= -75.9887 YYZZ= -68.2365 XXYZ= 0.0010 YYXZ= 0.0003 ZZXY= -0.0107 N-N= 2.288491657849D+02 E-N=-9.960439425063D+02 KE= 2.312138822198D+02 Exact polarizability: 63.719 -0.011 74.226 -0.004 -0.005 50.342 Approx polarizability: 59.544 -0.011 74.145 -0.002 -0.007 47.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1357 -4.1656 -3.4680 -0.0005 0.0006 0.0007 Low frequencies --- 4.6039 155.3710 382.3514 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2583015 1.1583556 0.3274718 Diagonal vibrational hyperpolarizability: 0.0420010 -0.0541166 0.4850397 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.1357 155.3709 382.3514 Red. masses -- 8.4611 2.2247 5.3962 Frc consts -- 3.5186 0.0316 0.4648 IR Inten -- 1.6400 0.0000 0.0623 Raman Activ -- 27.0417 0.1927 41.9102 Depolar (P) -- 0.7500 0.7500 0.1864 Depolar (U) -- 0.8571 0.8571 0.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.3437 441.9639 459.4120 Red. masses -- 4.5465 2.1418 2.1315 Frc consts -- 0.4187 0.2465 0.2651 IR Inten -- 0.0000 12.2617 0.1141 Raman Activ -- 21.0604 18.1736 1.7263 Depolar (P) -- 0.7500 0.7500 0.1275 Depolar (U) -- 0.8571 0.8571 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.03 0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.09 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.02 0.04 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.14 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.04 -0.01 0.07 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.49 0.00 -0.15 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.43 0.00 -0.19 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.15 0.28 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.02 -0.03 0.20 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.20 0.12 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.04 0.01 0.07 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.20 -0.12 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.15 -0.28 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.02 0.03 0.20 7 8 9 A A A Frequencies -- 459.9118 494.3161 858.7199 Red. masses -- 1.7324 1.8141 1.4370 Frc consts -- 0.2159 0.2612 0.6243 IR Inten -- 2.6530 0.0401 0.1226 Raman Activ -- 0.6862 8.1819 5.1402 Depolar (P) -- 0.6463 0.2004 0.7297 Depolar (U) -- 0.7852 0.3339 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 0.05 0.08 0.02 0.00 -0.03 -0.01 2 6 0.00 0.00 0.14 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.00 0.09 -0.04 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.03 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.03 -0.01 5 6 0.05 0.00 -0.10 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 0.08 0.02 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.30 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.04 0.00 0.13 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.21 0.00 -0.07 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.12 0.32 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.25 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.05 -0.39 -0.06 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.30 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.05 0.39 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.12 -0.32 0.04 -0.12 -0.32 0.04 -0.21 -0.08 -0.01 16 1 0.04 0.04 0.25 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.6358 872.2375 886.0749 Red. masses -- 1.2603 1.4577 1.0883 Frc consts -- 0.5564 0.6534 0.5034 IR Inten -- 16.0103 72.0409 7.3282 Raman Activ -- 1.1435 6.2423 0.6190 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.30 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 8 1 -0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.11 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.28 0.06 -0.04 -0.39 -0.01 -0.04 0.36 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.39 -0.01 0.04 0.36 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 16 1 -0.30 0.06 0.04 -0.37 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.3356 1085.2910 1105.7833 Red. masses -- 1.2298 1.0421 1.8291 Frc consts -- 0.6978 0.7232 1.3177 IR Inten -- 0.0001 0.0000 2.6687 Raman Activ -- 0.7849 3.8397 7.1967 Depolar (P) -- 0.7500 0.7500 0.0459 Depolar (U) -- 0.8571 0.8571 0.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.16 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3366 1131.1165 1160.8082 Red. masses -- 1.0765 1.9138 1.2591 Frc consts -- 0.7947 1.4427 0.9996 IR Inten -- 0.2057 26.4004 0.1538 Raman Activ -- 0.0001 0.1133 19.2320 Depolar (P) -- 0.5859 0.7500 0.3214 Depolar (U) -- 0.7389 0.8571 0.4865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.16 -0.05 0.31 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.16 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.18 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.16 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.6743 1188.3542 1198.3480 Red. masses -- 1.2207 1.2186 1.2364 Frc consts -- 0.9722 1.0139 1.0461 IR Inten -- 31.5432 0.0002 0.0006 Raman Activ -- 2.9781 5.4028 6.9382 Depolar (P) -- 0.7498 0.1489 0.7500 Depolar (U) -- 0.8570 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.02 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.02 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.37 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.02 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.6439 1396.4843 1403.1201 Red. masses -- 1.2706 1.4490 2.0931 Frc consts -- 1.1118 1.6649 2.4279 IR Inten -- 20.3958 3.5408 2.1073 Raman Activ -- 3.2411 7.0526 2.6202 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.12 -0.09 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.06 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.16 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.06 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 16 1 -0.13 -0.05 -0.10 0.12 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6672 1423.4916 1582.9620 Red. masses -- 1.8758 1.3472 1.3353 Frc consts -- 2.2212 1.6084 1.9713 IR Inten -- 0.1059 0.0000 10.3981 Raman Activ -- 9.9469 8.8376 0.0173 Depolar (P) -- 0.0498 0.7499 0.7492 Depolar (U) -- 0.0948 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 -0.01 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.11 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7334 1671.4574 1687.0822 Red. masses -- 1.1984 1.2690 1.4873 Frc consts -- 1.8070 2.0888 2.4942 IR Inten -- 0.0001 0.5769 0.5531 Raman Activ -- 9.3141 3.5433 22.6821 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.03 0.17 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.07 -0.24 -0.03 11 1 0.03 0.19 -0.31 -0.03 -0.16 0.33 0.06 -0.03 0.17 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.07 -0.24 -0.03 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.12 -0.35 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.41 0.07 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.41 0.07 16 1 -0.03 0.19 0.31 -0.03 0.16 0.33 -0.06 -0.12 -0.35 31 32 33 A A A Frequencies -- 1687.1858 1747.4811 3301.8780 Red. masses -- 1.2532 2.8523 1.0713 Frc consts -- 2.1018 5.1318 6.8814 IR Inten -- 7.9779 0.0000 0.4723 Raman Activ -- 11.2809 22.0787 20.7480 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.00 0.17 -0.38 -0.01 0.00 0.20 0.04 0.21 0.12 8 1 0.00 -0.05 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.55 9 1 0.00 -0.05 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.08 0.39 0.07 -0.02 0.30 0.08 0.00 -0.01 0.18 11 1 0.00 0.17 -0.38 -0.01 0.00 -0.20 0.04 -0.21 -0.12 12 1 0.08 0.39 0.07 -0.01 -0.30 -0.07 0.00 0.01 -0.18 13 1 -0.03 -0.14 -0.26 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.04 -0.24 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.19 15 1 -0.04 -0.24 0.05 0.01 0.30 -0.07 0.00 0.01 0.19 16 1 0.03 -0.13 -0.26 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8006 3307.1421 3308.8466 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8061 6.9701 6.9349 IR Inten -- 0.0022 27.4432 30.9879 Raman Activ -- 26.9606 77.8275 2.1081 Depolar (P) -- 0.7500 0.6982 0.7497 Depolar (U) -- 0.8571 0.8223 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 0.00 0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.05 0.26 0.16 -0.03 -0.14 -0.08 -0.04 -0.18 -0.11 8 1 0.00 0.00 -0.01 0.11 0.00 0.65 -0.06 0.00 -0.38 9 1 0.00 0.00 0.02 -0.11 0.00 0.63 -0.07 0.00 0.43 10 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 0.02 -0.35 11 1 0.05 -0.26 -0.16 0.03 -0.16 -0.09 -0.03 0.16 0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.04 0.00 -0.02 0.36 13 1 -0.05 0.26 -0.15 -0.03 0.14 -0.08 -0.03 0.18 -0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.04 0.00 0.02 0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.08 0.00 -0.02 -0.35 16 1 -0.05 -0.26 0.15 0.03 0.16 -0.09 -0.03 -0.16 0.10 37 38 39 A A A Frequencies -- 3317.4430 3324.5556 3379.7223 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8454 6.9308 7.5041 IR Inten -- 30.8946 1.1590 0.0004 Raman Activ -- 0.2731 361.4473 23.5237 Depolar (P) -- 0.7157 0.0785 0.7500 Depolar (U) -- 0.8343 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.06 0.26 0.15 -0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8182 3396.7595 3403.5825 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5741 12.5857 40.0681 Raman Activ -- 35.9912 91.9685 97.9589 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.32 0.18 0.07 0.32 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95183 479.96576 757.98780 X 1.00000 -0.00029 -0.00003 Y 0.00029 1.00000 0.00000 Z 0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18046 0.11427 Rotational constants (GHZ): 4.53507 3.76015 2.38096 1 imaginary frequencies ignored. Zero-point vibrational energy 398752.7 (Joules/Mol) 95.30418 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.54 550.12 568.81 635.89 660.99 (Kelvin) 661.71 711.21 1235.50 1245.46 1254.95 1274.86 1411.92 1561.49 1590.97 1610.47 1627.42 1670.14 1672.83 1709.77 1724.15 1753.35 2009.23 2018.77 2039.70 2048.08 2277.53 2301.66 2404.85 2427.33 2427.48 2514.23 4750.66 4751.99 4758.23 4760.69 4773.05 4783.29 4862.66 4868.55 4887.17 4896.99 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123033 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444353 Sum of electronic and thermal Free Energies= -231.479769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.557 74.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.058 15.595 8.936 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256385D-56 -56.591108 -130.305842 Total V=0 0.185036D+14 13.267256 30.548987 Vib (Bot) 0.644016D-69 -69.191103 -159.318403 Vib (Bot) 1 0.130301D+01 0.114947 0.264675 Vib (Bot) 2 0.472099D+00 -0.325967 -0.750566 Vib (Bot) 3 0.452370D+00 -0.344506 -0.793254 Vib (Bot) 4 0.390531D+00 -0.408344 -0.940248 Vib (Bot) 5 0.370410D+00 -0.431317 -0.993145 Vib (Bot) 6 0.369855D+00 -0.431969 -0.994645 Vib (Bot) 7 0.334159D+00 -0.476046 -1.096137 Vib (V=0) 0.464795D+01 0.667261 1.536426 Vib (V=0) 1 0.189565D+01 0.277757 0.639560 Vib (V=0) 2 0.118766D+01 0.074693 0.171986 Vib (V=0) 3 0.117427D+01 0.069768 0.160646 Vib (V=0) 4 0.113444D+01 0.054782 0.126139 Vib (V=0) 5 0.112226D+01 0.050092 0.115342 Vib (V=0) 6 0.112193D+01 0.049964 0.115047 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136207D+06 5.134198 11.821928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067872 0.000009843 -0.000050874 2 6 0.000053025 -0.000002525 0.000054408 3 6 0.000004697 -0.000008518 -0.000024459 4 6 -0.000073677 0.000031197 -0.000014312 5 6 0.000073402 -0.000033247 -0.000017426 6 6 0.000043287 0.000034743 0.000083015 7 1 -0.000020783 0.000018885 0.000021220 8 1 -0.000028469 -0.000025038 -0.000084597 9 1 0.000021250 -0.000000445 -0.000000519 10 1 0.000000731 0.000017874 -0.000005365 11 1 -0.000010268 -0.000009597 -0.000010856 12 1 -0.000002580 -0.000022947 0.000001111 13 1 -0.000002541 -0.000001724 0.000025308 14 1 -0.000013420 0.000001492 -0.000008388 15 1 0.000009655 -0.000008346 0.000013532 16 1 0.000013562 -0.000001646 0.000018201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084597 RMS 0.000032400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082571 RMS 0.000017189 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00295 0.00917 0.01564 0.01655 Eigenvalues --- 0.01702 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04923 0.04999 0.05488 0.05886 0.06444 Eigenvalues --- 0.06458 0.06621 0.06645 0.06918 0.07539 Eigenvalues --- 0.08527 0.08741 0.10161 0.13075 0.13192 Eigenvalues --- 0.14238 0.16307 0.22113 0.38559 0.38607 Eigenvalues --- 0.38959 0.39086 0.39273 0.39608 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40263 0.48011 Eigenvalues --- 0.48493 0.57772 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55524 0.55511 0.15008 0.15005 -0.14998 R13 D41 D34 D21 D6 1 -0.14998 -0.11749 -0.11739 0.11739 0.11714 Angle between quadratic step and forces= 61.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112761 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 -0.00004 0.00000 0.00004 0.00004 2.61055 R2 4.04346 0.00008 0.00000 0.00052 0.00052 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03003 R5 2.61076 0.00000 0.00000 -0.00020 -0.00020 2.61055 R6 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04271 0.00002 0.00000 0.00128 0.00128 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03003 R10 2.61063 0.00000 0.00000 -0.00008 -0.00008 2.61055 R11 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61056 -0.00003 0.00000 -0.00001 -0.00001 2.61055 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80415 0.00001 0.00000 0.00027 0.00027 1.80442 A2 2.08859 -0.00002 0.00000 -0.00049 -0.00049 2.08810 A3 2.07400 0.00001 0.00000 0.00039 0.00039 2.07439 A4 1.76364 0.00002 0.00000 0.00042 0.00042 1.76406 A5 1.59562 -0.00002 0.00000 -0.00049 -0.00049 1.59513 A6 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A7 2.12331 0.00002 0.00000 0.00048 0.00048 2.12379 A8 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A9 2.04986 -0.00001 0.00000 0.00003 0.00003 2.04989 A10 1.80455 0.00001 0.00000 -0.00014 -0.00014 1.80442 A11 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A12 2.07413 0.00001 0.00000 0.00025 0.00025 2.07439 A13 1.76428 0.00000 0.00000 -0.00022 -0.00022 1.76406 A14 1.59542 -0.00001 0.00000 -0.00030 -0.00030 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80426 0.00001 0.00000 0.00016 0.00016 1.80442 A17 1.59567 -0.00001 0.00000 -0.00054 -0.00054 1.59513 A18 1.76361 0.00002 0.00000 0.00044 0.00044 1.76406 A19 2.07443 -0.00001 0.00000 -0.00005 -0.00005 2.07439 A20 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A21 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A22 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A23 2.04989 -0.00002 0.00000 0.00001 0.00001 2.04989 A24 2.04996 -0.00002 0.00000 -0.00007 -0.00006 2.04989 A25 1.80440 -0.00001 0.00000 0.00002 0.00002 1.80442 A26 1.59500 -0.00001 0.00000 0.00012 0.00012 1.59512 A27 1.76439 0.00000 0.00000 -0.00033 -0.00033 1.76406 A28 2.07457 0.00000 0.00000 -0.00019 -0.00019 2.07439 A29 2.08791 0.00000 0.00000 0.00019 0.00019 2.08810 A30 2.00155 0.00000 0.00000 0.00010 0.00010 2.00165 D1 1.13135 -0.00002 0.00000 -0.00119 -0.00119 1.13015 D2 -1.63533 -0.00004 0.00000 -0.00267 -0.00267 -1.63800 D3 3.07266 -0.00001 0.00000 -0.00071 -0.00071 3.07194 D4 0.30598 -0.00002 0.00000 -0.00219 -0.00219 0.30379 D5 -0.60010 -0.00001 0.00000 -0.00090 -0.00090 -0.60099 D6 2.91642 -0.00002 0.00000 -0.00238 -0.00238 2.91404 D7 -0.00180 0.00000 0.00000 0.00180 0.00180 0.00000 D8 -2.09865 0.00001 0.00000 0.00196 0.00196 -2.09669 D9 2.16883 0.00000 0.00000 0.00187 0.00187 2.17070 D10 -2.17276 0.00001 0.00000 0.00206 0.00206 -2.17070 D11 2.01358 0.00002 0.00000 0.00221 0.00221 2.01579 D12 -0.00213 0.00001 0.00000 0.00213 0.00213 0.00000 D13 2.09458 0.00001 0.00000 0.00210 0.00210 2.09668 D14 -0.00226 0.00001 0.00000 0.00226 0.00226 0.00000 D15 -2.01797 0.00001 0.00000 0.00217 0.00217 -2.01580 D16 -1.12996 0.00002 0.00000 -0.00019 -0.00019 -1.13015 D17 -3.07216 0.00001 0.00000 0.00021 0.00021 -3.07194 D18 0.60154 0.00001 0.00000 -0.00054 -0.00054 0.60100 D19 1.63673 0.00003 0.00000 0.00128 0.00128 1.63801 D20 -0.30547 0.00003 0.00000 0.00168 0.00168 -0.30379 D21 -2.91496 0.00003 0.00000 0.00093 0.00093 -2.91403 D22 -0.00138 0.00001 0.00000 0.00137 0.00137 0.00000 D23 2.09549 0.00000 0.00000 0.00119 0.00119 2.09669 D24 -2.17190 0.00001 0.00000 0.00120 0.00120 -2.17070 D25 2.16956 0.00000 0.00000 0.00114 0.00114 2.17070 D26 -2.01676 -0.00001 0.00000 0.00096 0.00096 -2.01580 D27 -0.00097 0.00000 0.00000 0.00096 0.00096 0.00000 D28 -2.09791 0.00001 0.00000 0.00122 0.00122 -2.09669 D29 -0.00104 -0.00001 0.00000 0.00104 0.00104 0.00000 D30 2.01475 0.00000 0.00000 0.00104 0.00104 2.01579 D31 1.13109 -0.00003 0.00000 -0.00094 -0.00094 1.13015 D32 -1.63674 -0.00002 0.00000 -0.00126 -0.00126 -1.63800 D33 -0.60062 -0.00002 0.00000 -0.00037 -0.00037 -0.60099 D34 2.91473 -0.00001 0.00000 -0.00069 -0.00069 2.91404 D35 3.07225 0.00000 0.00000 -0.00031 -0.00031 3.07194 D36 0.30442 0.00002 0.00000 -0.00063 -0.00063 0.30379 D37 -1.12956 0.00003 0.00000 -0.00058 -0.00058 -1.13015 D38 0.60149 0.00001 0.00000 -0.00049 -0.00049 0.60100 D39 -3.07167 0.00002 0.00000 -0.00027 -0.00027 -3.07194 D40 1.63825 0.00001 0.00000 -0.00025 -0.00025 1.63801 D41 -2.91388 0.00000 0.00000 -0.00015 -0.00015 -2.91403 D42 -0.30385 0.00001 0.00000 0.00007 0.00007 -0.30379 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003836 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-3.540323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|PW1413|04-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||QS T2first||0,1|C,-0.6237645336,-2.7093246162,-0.0492884948|C,-1.37404189 19,-1.5513928114,-0.1171237441|C,-0.8372148165,-0.3656721269,-0.580341 2812|C,0.6629332648,0.0999191395,0.8720428758|C,0.5733750552,-0.945673 1131,1.7704999288|C,0.874570126,-2.243536614,1.4054919582|H,-1.0537250 256,-3.5972053915,0.3751114172|H,-2.2487799621,-1.4896139921,0.5071104 96|H,-0.0545203509,-0.8058923525,2.6335219902|H,1.6583698429,-2.412557 3254,0.6905861739|H,0.7319691784,-3.040267619,2.1113491522|H,0.1230628 845,-2.8874686024,-0.8006511889|H,-1.4298343468,0.5297081895,-0.559421 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:27:25 2016.