Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=4,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=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; ------------------------------------- qts2_boat_opt_lh2313_restructured_631 ------------------------------------- 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 ------------------- Title Card Required ------------------- 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)= 0.78857037 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 estimate D2E/DX2 ! ! R2 R(1,6) 2.4081 3.2267 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.424 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3713 1.5528 3.2267 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4059 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4009 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6615 64.0919 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.3018 121.8667 112.7354 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1967 121.8236 112.8461 estimate D2E/DX2 ! ! A4 A(6,1,7) 97.5685 98.0659 111.2 estimate D2E/DX2 ! ! A5 A(6,1,12) 104.5926 108.8633 112.3207 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.6737 116.3095 107.7138 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1866 124.8076 124.8103 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.8795 119.6772 115.5031 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.7844 115.5069 119.6789 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4471 100.0 64.105 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0452 112.7364 121.8666 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.0068 112.8457 121.8239 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.9064 111.201 98.0776 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.6008 112.3193 108.8317 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.8074 107.7137 116.3092 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5129 100.0 64.0919 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.503 112.3207 108.8633 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.0621 111.2 98.0659 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3501 112.8461 121.8236 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.4126 112.7354 121.8667 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.6453 107.7138 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.443 124.8103 124.8076 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.1423 115.5031 119.6772 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3373 119.6789 115.5069 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7329 64.105 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.5652 108.8317 112.3193 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.4401 98.0776 111.201 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.8022 121.8239 112.8457 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.7878 121.8666 112.7364 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.8641 116.3092 107.7137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 104.2977 95.8911 114.6734 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.1012 -83.0149 -64.3066 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -161.8794 179.0979 -127.1606 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.7218 0.1918 53.8594 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.2152 -1.0918 -4.8491 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -173.1836 -179.9979 176.1708 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1328 -0.0002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.6416 -116.9847 -119.9044 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.0778 121.5906 119.2973 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.5469 -121.5984 -119.2958 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.6788 121.417 120.7998 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.6018 -0.0076 0.0015 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.2849 116.9705 119.9055 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.5106 -0.014 0.0011 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.77 -121.4387 -120.7973 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -104.7327 -114.6983 -95.8761 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 148.9112 127.1343 -179.1072 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.6773 4.8225 1.0747 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.7115 64.2486 83.0643 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6446 -53.9189 -0.1668 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -179.8785 -176.2306 -179.9849 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0804 0.0 -0.0002 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.821 119.9055 116.9705 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7213 -119.2958 -121.5984 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.1244 119.2973 121.5906 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.9741 -120.7973 -121.4387 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.4835 0.0015 -0.0076 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.2923 -119.9044 -116.9847 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.3909 0.0011 -0.014 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.0667 120.7998 121.417 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 106.4945 114.6734 95.8911 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -76.7956 -64.3066 -83.0149 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.5 -4.8491 -1.0918 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.2099 176.1708 -179.9979 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6555 -127.1606 179.0979 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 32.0543 53.8594 0.1918 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.1415 -95.8761 -114.6983 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 1.7221 1.0747 4.8225 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.5867 -179.1072 127.1343 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 77.1244 83.0643 64.2486 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.0121 -179.9849 -176.2306 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -20.1474 -0.1668 -53.9189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.792292 3.833791 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 4.051128 3.623645 3.216252 0.000000 16 H 4.199494 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 -1.264821 -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 2.098564 0.388697 12 1 0 1.460712 1.332640 -1.239474 13 1 0 1.550250 -2.091978 0.380566 14 1 0 1.591291 -1.274601 -1.209143 15 1 0 -1.624700 -1.291727 -1.171882 16 1 0 -1.523242 -2.099999 0.381400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3212469 3.9213309 2.3852300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6702582716 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.410067683 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0086 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18697 -10.18615 -10.18343 -10.18185 -10.17770 Alpha occ. eigenvalues -- -10.17688 -0.82240 -0.74265 -0.68060 -0.64230 Alpha occ. eigenvalues -- -0.60607 -0.51861 -0.48546 -0.44149 -0.43532 Alpha occ. eigenvalues -- -0.40490 -0.38878 -0.38232 -0.36018 -0.35517 Alpha occ. eigenvalues -- -0.31394 -0.20680 -0.17320 Alpha virt. eigenvalues -- -0.03578 -0.02263 0.07697 0.12106 0.13345 Alpha virt. eigenvalues -- 0.14261 0.16946 0.17357 0.17698 0.18449 Alpha virt. eigenvalues -- 0.18522 0.21694 0.27600 0.28608 0.33728 Alpha virt. eigenvalues -- 0.35931 0.40680 0.46371 0.47295 0.52713 Alpha virt. eigenvalues -- 0.55192 0.57054 0.58026 0.61321 0.61818 Alpha virt. eigenvalues -- 0.63188 0.63970 0.65098 0.71722 0.77030 Alpha virt. eigenvalues -- 0.80188 0.81389 0.82120 0.86115 0.86895 Alpha virt. eigenvalues -- 0.87061 0.88186 0.89819 0.93161 0.93890 Alpha virt. eigenvalues -- 0.95216 0.98086 0.99115 1.00403 1.14657 Alpha virt. eigenvalues -- 1.15653 1.24255 1.26709 1.30013 1.35297 Alpha virt. eigenvalues -- 1.39602 1.45575 1.61420 1.63129 1.71927 Alpha virt. eigenvalues -- 1.75079 1.78498 1.82853 1.87012 1.92726 Alpha virt. eigenvalues -- 1.94988 1.98158 1.99749 2.02014 2.05004 Alpha virt. eigenvalues -- 2.11780 2.14805 2.16794 2.28113 2.29301 Alpha virt. eigenvalues -- 2.31824 2.37592 2.39502 2.44966 2.52222 Alpha virt. eigenvalues -- 2.55917 2.57426 2.76306 2.77919 2.83369 Alpha virt. eigenvalues -- 2.89350 4.17474 4.24315 4.26545 4.34871 Alpha virt. eigenvalues -- 4.43686 4.70580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139465 0.615972 -0.035649 -0.007138 -0.058376 -0.006982 2 C 0.615972 4.973684 0.579237 -0.057688 -0.206315 -0.060962 3 C -0.035649 0.579237 5.129378 0.042374 -0.055444 -0.006964 4 C -0.007138 -0.057688 0.042374 5.132574 0.579972 -0.038558 5 C -0.058376 -0.206315 -0.055444 0.579972 4.969257 0.616594 6 C -0.006982 -0.060962 -0.006964 -0.038558 0.616594 5.142738 7 H 0.366635 -0.026746 0.004250 -0.000053 -0.000774 0.001626 8 H -0.059499 0.398717 -0.060261 0.002214 -0.040754 0.001145 9 H 0.001902 -0.057801 0.003235 -0.057003 0.411585 -0.056436 10 H 0.000021 0.000113 0.000591 -0.010156 -0.034200 0.373044 11 H 0.000916 -0.000194 -0.000042 0.004635 -0.027600 0.366488 12 H 0.369790 -0.032803 -0.009170 0.000613 0.000060 0.000137 13 H 0.004037 -0.025971 0.367199 -0.000847 -0.000397 -0.000017 14 H -0.009344 -0.035327 0.369498 0.000409 0.000490 0.000663 15 H 0.000633 0.000551 0.000483 0.372334 -0.036068 -0.010434 16 H 0.000002 -0.000020 -0.000905 0.366606 -0.026755 0.004396 7 8 9 10 11 12 1 C 0.366635 -0.059499 0.001902 0.000021 0.000916 0.369790 2 C -0.026746 0.398717 -0.057801 0.000113 -0.000194 -0.032803 3 C 0.004250 -0.060261 0.003235 0.000591 -0.000042 -0.009170 4 C -0.000053 0.002214 -0.057003 -0.010156 0.004635 0.000613 5 C -0.000774 -0.040754 0.411585 -0.034200 -0.027600 0.000060 6 C 0.001626 0.001145 -0.056436 0.373044 0.366488 0.000137 7 H 0.551383 -0.005648 0.000771 0.000336 -0.001316 -0.041075 8 H -0.005648 0.666417 -0.044709 -0.000313 0.000758 0.005725 9 H 0.000771 -0.044709 0.640829 0.005698 -0.006023 -0.000370 10 H 0.000336 -0.000313 0.005698 0.558528 -0.042451 -0.001103 11 H -0.001316 0.000758 -0.006023 -0.042451 0.557695 0.000366 12 H -0.041075 0.005725 -0.000370 -0.001103 0.000366 0.555206 13 H -0.000190 -0.005962 0.000520 0.000002 0.000000 -0.000015 14 H 0.000015 0.005948 -0.000360 -0.000082 0.000005 0.005369 15 H 0.000005 -0.000333 0.005858 0.005839 0.000048 -0.000081 16 H -0.000001 0.000546 -0.006332 0.000003 -0.000246 0.000002 13 14 15 16 1 C 0.004037 -0.009344 0.000633 0.000002 2 C -0.025971 -0.035327 0.000551 -0.000020 3 C 0.367199 0.369498 0.000483 -0.000905 4 C -0.000847 0.000409 0.372334 0.366606 5 C -0.000397 0.000490 -0.036068 -0.026755 6 C -0.000017 0.000663 -0.010434 0.004396 7 H -0.000190 0.000015 0.000005 -0.000001 8 H -0.005962 0.005948 -0.000333 0.000546 9 H 0.000520 -0.000360 0.005858 -0.006332 10 H 0.000002 -0.000082 0.005839 0.000003 11 H 0.000000 0.000005 0.000048 -0.000246 12 H -0.000015 0.005369 -0.000081 0.000002 13 H 0.557745 -0.045401 0.000266 -0.000872 14 H -0.045401 0.566129 -0.000932 0.000289 15 H 0.000266 -0.000932 0.570511 -0.049055 16 H -0.000872 0.000289 -0.049055 0.566436 Mulliken charges: 1 1 C -0.322387 2 C -0.064447 3 C -0.327809 4 C -0.330287 5 C -0.091276 6 C -0.326475 7 H 0.150782 8 H 0.136009 9 H 0.158637 10 H 0.144131 11 H 0.146961 12 H 0.147348 13 H 0.149903 14 H 0.142631 15 H 0.140374 16 H 0.145907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024257 2 C 0.071561 3 C -0.035274 4 C -0.044006 5 C 0.067361 6 C -0.035384 Electronic spatial extent (au): = 589.8307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1154 Y= 0.2864 Z= 0.4270 Tot= 0.5269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5646 YY= -36.6981 ZZ= -35.8021 XY= -0.1253 XZ= -0.1274 YZ= -0.1890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5430 YY= 1.3235 ZZ= 2.2195 XY= -0.1253 XZ= -0.1274 YZ= -0.1890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6547 YYY= 2.5756 ZZZ= 0.1773 XYY= 0.1405 XXY= -2.0939 XXZ= -4.2073 XZZ= -0.1923 YZZ= 0.5572 YYZ= 3.0116 XYZ= -0.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8820 YYYY= -333.2779 ZZZZ= -94.3654 XXXY= -1.2182 XXXZ= 0.4037 YYYX= -0.0565 YYYZ= 0.1704 ZZZX= -0.7806 ZZZY= -0.8161 XXYY= -107.0369 XXZZ= -74.5275 YYZZ= -71.9616 XXYZ= -0.3111 YYXZ= -0.0452 ZZXY= -0.1173 N-N= 2.286702582716D+02 E-N=-9.993936470004D+02 KE= 2.324147108710D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022645633 0.044388392 -0.000903310 2 6 -0.063408478 -0.041121619 -0.107218675 3 6 -0.008873967 -0.032237205 0.011500075 4 6 0.003825038 -0.014148101 0.018157611 5 6 0.110155887 0.012881863 0.075852424 6 6 -0.002707542 0.034638100 0.014003721 7 1 0.003098033 -0.001417277 0.007965598 8 1 -0.036074323 -0.010647139 -0.028209376 9 1 0.025197590 0.009003121 0.028197777 10 1 0.002591039 0.000222293 -0.006584482 11 1 -0.008757505 -0.006182711 -0.001882307 12 1 0.001426035 0.000259477 -0.004415636 13 1 0.002323925 0.009184756 0.012217248 14 1 0.007718555 -0.003374922 -0.002953442 15 1 0.003570964 -0.007088555 -0.011987074 16 1 -0.017439617 0.005639528 -0.003740152 ------------------------------------------------------------------- Cartesian Forces: Max 0.110155887 RMS 0.030891411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089356392 RMS 0.025543356 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01793 0.01826 0.02046 0.03212 Eigenvalues --- 0.03439 0.03844 0.04295 0.05091 0.05151 Eigenvalues --- 0.05209 0.05360 0.05656 0.06094 0.07367 Eigenvalues --- 0.07600 0.07762 0.08127 0.08272 0.08755 Eigenvalues --- 0.08763 0.10212 0.10399 0.12379 0.15945 Eigenvalues --- 0.15971 0.17506 0.21970 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36059 0.36368 0.36368 0.38491 0.40678 Eigenvalues --- 0.43362 0.442081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D11 D26 D15 1 0.22870 0.22422 0.22301 0.22267 0.22132 D12 D30 D27 D23 D28 1 0.22010 0.22006 0.21403 0.20171 0.20003 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06789 -0.06789 0.00910 0.05656 2 R2 -0.57862 0.57862 0.01163 0.01793 3 R3 0.00422 -0.00422 -0.01213 0.01826 4 R4 0.00350 -0.00350 -0.01423 0.02046 5 R5 -0.06575 0.06575 -0.03202 0.03212 6 R6 0.00000 0.00000 0.04061 0.03439 7 R7 0.57860 -0.57860 -0.00012 0.03844 8 R8 -0.00421 0.00421 0.05824 0.04295 9 R9 -0.00350 0.00350 -0.00206 0.05091 10 R10 -0.06749 0.06749 0.00467 0.05151 11 R11 -0.00350 0.00350 0.00041 0.05209 12 R12 -0.00422 0.00422 -0.00478 0.05360 13 R13 0.06534 -0.06534 0.00014 0.00753 14 R14 0.00000 0.00000 0.00101 0.06094 15 R15 0.00350 -0.00350 -0.00459 0.07367 16 R16 0.00421 -0.00421 0.00790 0.07600 17 A1 0.11343 -0.11343 0.00201 0.07762 18 A2 -0.01300 0.01300 -0.00363 0.08127 19 A3 -0.01423 0.01423 0.00073 0.08272 20 A4 0.03426 -0.03426 0.00042 0.08755 21 A5 0.00104 -0.00104 0.00094 0.08763 22 A6 -0.01341 0.01341 -0.02359 0.10212 23 A7 0.00037 -0.00037 -0.05609 0.10399 24 A8 -0.01287 0.01287 -0.00313 0.12379 25 A9 0.01228 -0.01228 -0.00083 0.15945 26 A10 -0.11347 0.11347 0.00013 0.15971 27 A11 0.03667 -0.03667 0.00102 0.17506 28 A12 0.03045 -0.03045 0.04296 0.21970 29 A13 -0.03952 0.03952 0.00104 0.36028 30 A14 -0.00807 0.00807 0.00404 0.36030 31 A15 0.02844 -0.02844 -0.00055 0.36030 32 A16 -0.11219 0.11219 0.00414 0.36030 33 A17 -0.00489 0.00489 -0.00096 0.36056 34 A18 -0.03828 0.03828 0.00369 0.36058 35 A19 0.03874 -0.03874 -0.00040 0.36058 36 A20 0.04112 -0.04112 0.00353 0.36059 37 A21 0.03110 -0.03110 -0.00366 0.36368 38 A22 -0.00013 0.00013 -0.00608 0.36368 39 A23 0.01379 -0.01379 -0.01707 0.38491 40 A24 -0.01385 0.01385 -0.00590 0.40678 41 A25 0.11251 -0.11251 -0.01633 0.43362 42 A26 0.00765 -0.00765 -0.03696 0.44208 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=5.798486986D-02 Lambda=-8.46861387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.03364706 RMS(Int)= 0.00176201 Iteration 2 RMS(Cart)= 0.00256333 RMS(Int)= 0.00025073 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00025073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68120 -0.05760 0.00000 0.02032 0.02034 2.70153 R2 4.55065 0.08936 0.00000 -0.18108 -0.18111 4.36953 R3 2.03991 0.00370 0.00000 0.00168 0.00168 2.04159 R4 2.04035 0.00438 0.00000 0.00147 0.00147 2.04182 R5 2.69099 -0.04223 0.00000 -0.02495 -0.02495 2.66604 R6 2.03511 -0.01217 0.00000 -0.00073 -0.00073 2.03437 R7 4.48104 0.07594 0.00000 0.21603 0.21607 4.69711 R8 2.03990 0.00538 0.00000 -0.00112 -0.00112 2.03877 R9 2.04035 0.00628 0.00000 -0.00082 -0.00082 2.03953 R10 2.65672 -0.02827 0.00000 -0.02465 -0.02467 2.63205 R11 2.04035 0.00733 0.00000 -0.00076 -0.00076 2.03959 R12 2.03991 0.00674 0.00000 -0.00104 -0.00104 2.03887 R13 2.64737 -0.04378 0.00000 0.02034 0.02033 2.66770 R14 2.03511 -0.00731 0.00000 -0.00044 -0.00044 2.03466 R15 2.04035 0.00515 0.00000 0.00152 0.00152 2.04187 R16 2.03990 0.00460 0.00000 0.00173 0.00173 2.04163 A1 1.42526 0.03372 0.00000 0.04436 0.04430 1.46956 A2 2.11712 -0.00222 0.00000 -0.00486 -0.00581 2.11131 A3 2.09783 -0.00417 0.00000 -0.00535 -0.00578 2.09205 A4 1.70289 0.00949 0.00000 0.01325 0.01347 1.71636 A5 1.82549 -0.03744 0.00000 -0.00443 -0.00438 1.82110 A6 2.03634 0.00450 0.00000 -0.00435 -0.00466 2.03168 A7 2.18492 0.03709 0.00000 0.00262 0.00263 2.18755 A8 2.05738 -0.02031 0.00000 -0.00592 -0.00593 2.05146 A9 2.03827 -0.01790 0.00000 0.00301 0.00300 2.04127 A10 1.43897 0.03593 0.00000 -0.03362 -0.03361 1.40536 A11 2.09518 -0.00710 0.00000 0.01192 0.01123 2.10641 A12 2.07706 -0.00742 0.00000 0.00955 0.00897 2.08603 A13 1.88332 0.00664 0.00000 -0.01292 -0.01274 1.87059 A14 1.93035 -0.03921 0.00000 -0.00796 -0.00782 1.92253 A15 1.95141 0.01126 0.00000 0.01078 0.01036 1.96177 A16 1.44012 0.03181 0.00000 -0.03348 -0.03351 1.40662 A17 2.01591 -0.04039 0.00000 -0.00718 -0.00702 2.00889 A18 1.92095 0.00755 0.00000 -0.01260 -0.01238 1.90857 A19 2.06560 -0.00918 0.00000 0.01215 0.01163 2.07723 A20 2.08414 -0.00577 0.00000 0.01357 0.01293 2.09707 A21 1.89622 0.01385 0.00000 0.01217 0.01175 1.90797 A22 2.17194 0.04323 0.00000 0.00321 0.00321 2.17515 A23 2.06197 -0.02103 0.00000 0.00323 0.00323 2.06520 A24 2.04792 -0.02111 0.00000 -0.00631 -0.00631 2.04161 A25 1.42651 0.02723 0.00000 0.04349 0.04341 1.46992 A26 1.91227 -0.03826 0.00000 -0.00247 -0.00235 1.90992 A27 1.75301 0.01209 0.00000 0.01458 0.01485 1.76786 A28 2.09094 -0.00500 0.00000 -0.00912 -0.00959 2.08135 A29 2.10814 -0.00198 0.00000 -0.00760 -0.00856 2.09958 A30 2.00476 0.00606 0.00000 -0.00699 -0.00738 1.99738 D1 1.82034 -0.05079 0.00000 0.00979 0.00979 1.83012 D2 -1.24095 -0.03267 0.00000 0.01416 0.01416 -1.22679 D3 -2.82533 -0.01918 0.00000 0.05248 0.05235 -2.77298 D4 0.39657 -0.00106 0.00000 0.05685 0.05672 0.45329 D5 0.03866 -0.02658 0.00000 -0.01022 -0.01015 0.02851 D6 -3.02262 -0.00845 0.00000 -0.00585 -0.00578 -3.02841 D7 0.00232 -0.00110 0.00000 0.00004 0.00004 0.00236 D8 -2.07069 -0.00353 0.00000 -0.00437 -0.00425 -2.07493 D9 2.09575 -0.00035 0.00000 -0.00299 -0.00262 2.09313 D10 -2.10394 -0.00026 0.00000 0.00318 0.00280 -2.10114 D11 2.10624 -0.00269 0.00000 -0.00123 -0.00148 2.10476 D12 -0.01050 0.00049 0.00000 0.00015 0.00014 -0.01036 D13 2.08191 0.00272 0.00000 0.00420 0.00409 2.08600 D14 0.00891 0.00030 0.00000 -0.00021 -0.00020 0.00871 D15 -2.10783 0.00348 0.00000 0.00117 0.00142 -2.10641 D16 -1.82793 0.04966 0.00000 0.02925 0.02920 -1.79873 D17 2.59899 0.02195 0.00000 0.06276 0.06294 2.66193 D18 0.08163 0.02382 0.00000 0.00247 0.00232 0.08396 D19 1.23415 0.03158 0.00000 0.02455 0.02448 1.25863 D20 -0.62212 0.00387 0.00000 0.05806 0.05822 -0.56389 D21 -3.13947 0.00574 0.00000 -0.00223 -0.00239 3.14132 D22 -0.00140 0.00178 0.00000 0.00031 0.00031 -0.00110 D23 2.05636 0.00233 0.00000 -0.00266 -0.00264 2.05372 D24 -2.07208 -0.00339 0.00000 -0.00201 -0.00214 -2.07422 D25 2.07911 0.00514 0.00000 0.00251 0.00265 2.08177 D26 -2.14630 0.00569 0.00000 -0.00046 -0.00030 -2.14660 D27 0.00844 -0.00003 0.00000 0.00020 0.00020 0.00864 D28 -2.06459 -0.00105 0.00000 0.00245 0.00243 -2.06216 D29 -0.00682 -0.00051 0.00000 -0.00052 -0.00053 -0.00735 D30 2.14792 -0.00623 0.00000 0.00014 -0.00002 2.14790 D31 1.85868 -0.05200 0.00000 -0.02877 -0.02873 1.82995 D32 -1.34034 -0.02950 0.00000 -0.02612 -0.02606 -1.36640 D33 -0.14835 -0.02192 0.00000 -0.00399 -0.00382 -0.15217 D34 2.93582 0.00058 0.00000 -0.00134 -0.00115 2.93467 D35 -2.52472 -0.02611 0.00000 -0.06096 -0.06118 -2.58589 D36 0.55945 -0.00361 0.00000 -0.05831 -0.05850 0.50095 D37 -1.85252 0.05381 0.00000 -0.01025 -0.01024 -1.86275 D38 0.03006 0.02466 0.00000 0.01075 0.01062 0.04068 D39 2.73295 0.02372 0.00000 -0.05311 -0.05291 2.68004 D40 1.34608 0.03150 0.00000 -0.01316 -0.01316 1.33292 D41 -3.05454 0.00235 0.00000 0.00784 0.00770 -3.04683 D42 -0.35164 0.00141 0.00000 -0.05602 -0.05583 -0.40747 Item Value Threshold Converged? Maximum Force 0.089356 0.000450 NO RMS Force 0.025543 0.000300 NO Maximum Displacement 0.085903 0.001800 NO RMS Displacement 0.035241 0.001200 NO Predicted change in Energy=-2.627368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673039 -2.784103 -0.137189 2 6 0 -1.136371 -1.456079 0.118548 3 6 0 -0.963953 -0.351744 -0.742323 4 6 0 0.787386 0.166222 0.943721 5 6 0 0.294077 -1.018726 1.484555 6 6 0 0.954002 -2.265079 1.421619 7 1 0 -1.110126 -3.632531 0.369077 8 1 0 -1.588800 -1.262485 1.076033 9 1 0 -0.631952 -0.983536 2.032744 10 1 0 1.928071 -2.323946 0.957692 11 1 0 0.771898 -3.016923 2.175805 12 1 0 -0.119969 -2.996329 -1.040803 13 1 0 -1.665993 0.467428 -0.734456 14 1 0 -0.514301 -0.498764 -1.712387 15 1 0 1.797178 0.187552 0.563251 16 1 0 0.562973 1.111158 1.413623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429589 0.000000 3 C 2.523328 1.410809 0.000000 4 C 3.464913 2.648322 2.485602 0.000000 5 C 2.584941 2.025693 2.643196 1.392823 0.000000 6 C 2.312257 2.592708 3.467282 2.483420 1.411687 7 H 1.080362 2.190981 3.467007 4.285008 3.169867 8 H 2.150778 1.076544 2.127510 2.775783 1.942044 9 H 2.819989 2.035161 2.865376 2.126601 1.076698 10 H 2.859420 3.293654 3.891456 2.739031 2.156646 11 H 2.737150 3.210923 4.316459 3.413310 2.167701 12 H 1.080483 2.179343 2.791993 3.842311 3.234158 13 H 3.451831 2.169791 1.078872 2.987653 3.312784 14 H 2.780147 2.157717 1.079271 3.031749 3.338304 15 H 3.927254 3.391901 3.101485 1.079302 2.136170 16 H 4.371018 3.340014 3.019882 1.078922 2.147963 6 7 8 9 10 6 C 0.000000 7 H 2.690426 0.000000 8 H 2.755080 2.519133 0.000000 9 H 2.128633 3.164430 1.381545 0.000000 10 H 1.080511 3.359986 3.675471 3.083205 0.000000 11 H 1.080383 2.680532 3.140134 2.475060 1.816798 12 H 2.784181 1.836553 3.105587 3.709468 2.939481 13 H 4.356562 4.282107 2.505280 3.291190 4.855144 14 H 3.885585 3.808937 3.084331 3.778207 4.052874 15 H 2.731875 4.804493 3.718925 3.071079 2.545650 16 H 3.398816 5.137405 3.221533 2.489758 3.724420 11 12 13 14 15 11 H 0.000000 12 H 3.338026 0.000000 13 H 5.153021 3.805476 0.000000 14 H 4.807646 2.616171 1.793396 0.000000 15 H 3.730977 4.047905 3.708898 3.315493 0.000000 16 H 4.203049 4.833432 3.161790 3.677540 1.760524 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 1.119623 1.301420 -0.190091 2 6 0 1.027595 0.016517 0.429813 3 6 0 1.289738 -1.216126 -0.204420 4 6 0 -1.195122 -1.276838 -0.202937 5 6 0 -0.997026 -0.049176 0.424409 6 6 0 -1.190687 1.206548 -0.190823 7 1 0 1.239493 2.197052 0.402072 8 1 0 0.658014 -0.023382 1.440142 9 1 0 -0.723113 -0.045834 1.465677 10 1 0 -1.551724 1.245864 -1.208472 11 1 0 -1.438169 2.073075 0.405090 12 1 0 1.384710 1.377035 -1.234819 13 1 0 1.629576 -2.067091 0.365084 14 1 0 1.661280 -1.224420 -1.217689 15 1 0 -1.653191 -1.297604 -1.179991 16 1 0 -1.531612 -2.128765 0.367211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3235497 3.8787394 2.3706738 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2474949419 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004377 -0.000145 -0.008401 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.419825499 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0087 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 -0.004997921 0.036492037 0.008374824 2 6 -0.060682950 -0.022669228 -0.105527554 3 6 -0.020996342 -0.043593408 0.007707968 4 6 0.011663058 -0.018622412 0.032498844 5 6 0.103049789 0.027301051 0.068450355 6 6 -0.009752368 0.020319274 0.000281341 7 1 0.000954829 -0.000668509 0.005969246 8 1 -0.033215280 -0.009985593 -0.024640704 9 1 0.021681810 0.007941280 0.025435672 10 1 0.002292163 0.000479718 -0.005925641 11 1 -0.007564724 -0.004329061 -0.000525193 12 1 0.000399836 0.000369424 -0.004292960 13 1 0.003762880 0.010484056 0.012830140 14 1 0.007730747 -0.003036780 -0.003352352 15 1 0.003750897 -0.006683256 -0.011994956 16 1 -0.018076422 0.006201406 -0.005289030 ------------------------------------------------------------------- Cartesian Forces: Max 0.105527554 RMS 0.029362839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082599219 RMS 0.023567298 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 --- -0.07197 0.00747 0.01784 0.01823 0.02063 Eigenvalues --- 0.03231 0.03478 0.03905 0.04318 0.04943 Eigenvalues --- 0.04980 0.05394 0.05552 0.06059 0.07420 Eigenvalues --- 0.07577 0.07819 0.08050 0.08186 0.08562 Eigenvalues --- 0.08696 0.10206 0.10349 0.12331 0.15929 Eigenvalues --- 0.15969 0.17528 0.21828 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36057 0.36058 Eigenvalues --- 0.36059 0.36298 0.36368 0.37861 0.38603 Eigenvalues --- 0.41965 0.439661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D42 D20 1 0.57112 -0.57003 -0.17500 0.17307 -0.17239 D4 D17 D35 D39 D36 1 -0.17226 -0.17080 0.17080 0.17019 0.16862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06568 -0.06568 -0.01449 -0.07197 2 R2 -0.57112 0.57112 0.00007 0.00747 3 R3 0.00413 -0.00413 0.01359 0.01784 4 R4 0.00342 -0.00342 0.00835 0.01823 5 R5 -0.06629 0.06629 -0.01081 0.02063 6 R6 0.00003 -0.00003 -0.02455 0.03231 7 R7 0.57003 -0.57003 0.03860 0.03478 8 R8 -0.00414 0.00414 0.00051 0.03905 9 R9 -0.00345 0.00345 0.05534 0.04318 10 R10 -0.06518 0.06518 0.00273 0.04943 11 R11 -0.00345 0.00345 -0.00316 0.04980 12 R12 -0.00415 0.00415 0.00381 0.05394 13 R13 0.06590 -0.06590 0.00788 0.05552 14 R14 0.00001 -0.00001 0.00410 0.06059 15 R15 0.00342 -0.00342 -0.00117 0.07420 16 R16 0.00412 -0.00412 0.00188 0.07577 17 A1 0.11156 -0.11156 -0.00208 0.07819 18 A2 -0.01886 0.01886 -0.00345 0.08050 19 A3 -0.01766 0.01766 -0.00334 0.08186 20 A4 0.04421 -0.04421 -0.00081 0.08562 21 A5 0.01009 -0.01009 0.00073 0.08696 22 A6 -0.01876 0.01876 -0.02697 0.10206 23 A7 -0.00052 0.00052 -0.05020 0.10349 24 A8 -0.01281 0.01281 -0.00299 0.12331 25 A9 0.01347 -0.01347 0.00080 0.15929 26 A10 -0.11191 0.11191 0.00123 0.15969 27 A11 0.03227 -0.03227 -0.00006 0.17528 28 A12 0.02729 -0.02729 0.03738 0.21828 29 A13 -0.04378 0.04378 0.00208 0.36028 30 A14 -0.00771 0.00771 0.00336 0.36030 31 A15 0.02823 -0.02823 0.00018 0.36030 32 A16 -0.11100 0.11100 0.00433 0.36030 33 A17 -0.01184 0.01184 0.00144 0.36056 34 A18 -0.04550 0.04550 0.00392 0.36057 35 A19 0.03692 -0.03692 -0.00040 0.36058 36 A20 0.03805 -0.03805 0.00286 0.36059 37 A21 0.03621 -0.03621 -0.00360 0.36298 38 A22 0.00008 -0.00008 0.00096 0.36368 39 A23 0.01296 -0.01296 -0.01179 0.37861 40 A24 -0.01292 0.01292 -0.01516 0.38603 41 A25 0.11062 -0.11062 -0.00574 0.41965 42 A26 0.00918 -0.00918 -0.03693 0.43966 43 A27 0.04388 -0.04388 0.000001000.00000 44 A28 -0.02774 0.02774 0.000001000.00000 45 A29 -0.02628 0.02628 0.000001000.00000 46 A30 -0.02545 0.02545 0.000001000.00000 47 D1 0.05662 -0.05662 0.000001000.00000 48 D2 0.05388 -0.05388 0.000001000.00000 49 D3 0.17500 -0.17500 0.000001000.00000 50 D4 0.17226 -0.17226 0.000001000.00000 51 D5 -0.01762 0.01762 0.000001000.00000 52 D6 -0.02037 0.02037 0.000001000.00000 53 D7 0.00023 -0.00023 0.000001000.00000 54 D8 -0.00942 0.00942 0.000001000.00000 55 D9 -0.00763 0.00763 0.000001000.00000 56 D10 0.00839 -0.00839 0.000001000.00000 57 D11 -0.00125 0.00125 0.000001000.00000 58 D12 0.00053 -0.00053 0.000001000.00000 59 D13 0.00862 -0.00862 0.000001000.00000 60 D14 -0.00102 0.00102 0.000001000.00000 61 D15 0.00076 -0.00076 0.000001000.00000 62 D16 0.05547 -0.05547 0.000001000.00000 63 D17 0.17080 -0.17080 0.000001000.00000 64 D18 -0.01376 0.01376 0.000001000.00000 65 D19 0.05706 -0.05706 0.000001000.00000 66 D20 0.17239 -0.17239 0.000001000.00000 67 D21 -0.01217 0.01217 0.000001000.00000 68 D22 0.00041 -0.00041 0.000001000.00000 69 D23 -0.00854 0.00854 0.000001000.00000 70 D24 -0.00537 0.00537 0.000001000.00000 71 D25 0.00579 -0.00579 0.000001000.00000 72 D26 -0.00316 0.00316 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.00797 -0.00797 0.000001000.00000 75 D29 -0.00098 0.00098 0.000001000.00000 76 D30 0.00220 -0.00220 0.000001000.00000 77 D31 -0.05653 0.05653 0.000001000.00000 78 D32 -0.05436 0.05436 0.000001000.00000 79 D33 0.01392 -0.01392 0.000001000.00000 80 D34 0.01609 -0.01609 0.000001000.00000 81 D35 -0.17080 0.17080 0.000001000.00000 82 D36 -0.16862 0.16862 0.000001000.00000 83 D37 -0.05564 0.05564 0.000001000.00000 84 D38 0.01420 -0.01420 0.000001000.00000 85 D39 -0.17019 0.17019 0.000001000.00000 86 D40 -0.05852 0.05852 0.000001000.00000 87 D41 0.01132 -0.01132 0.000001000.00000 88 D42 -0.17307 0.17307 0.000001000.00000 RFO step: Lambda0=2.809077446D-03 Lambda=-7.61943445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.06689028 RMS(Int)= 0.00385662 Iteration 2 RMS(Cart)= 0.00526968 RMS(Int)= 0.00038579 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00038576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70153 -0.04242 0.00000 -0.03358 -0.03360 2.66793 R2 4.36953 0.06942 0.00000 0.23020 0.23038 4.59991 R3 2.04159 0.00294 0.00000 0.00136 0.00136 2.04295 R4 2.04182 0.00372 0.00000 0.00190 0.00190 2.04372 R5 2.66604 -0.05239 0.00000 -0.01754 -0.01753 2.64851 R6 2.03437 -0.00975 0.00000 -0.00625 -0.00625 2.02812 R7 4.69711 0.08260 0.00000 0.10462 0.10444 4.80155 R8 2.03877 0.00561 0.00000 0.00383 0.00383 2.04260 R9 2.03953 0.00665 0.00000 0.00433 0.00433 2.04386 R10 2.63205 -0.03775 0.00000 -0.00826 -0.00823 2.62383 R11 2.03959 0.00761 0.00000 0.00492 0.00492 2.04451 R12 2.03887 0.00689 0.00000 0.00461 0.00461 2.04348 R13 2.66770 -0.02947 0.00000 -0.02508 -0.02509 2.64261 R14 2.03466 -0.00544 0.00000 -0.00359 -0.00359 2.03107 R15 2.04187 0.00458 0.00000 0.00240 0.00240 2.04427 R16 2.04163 0.00392 0.00000 0.00194 0.00194 2.04356 A1 1.46956 0.03378 0.00000 0.03910 0.03860 1.50816 A2 2.11131 -0.00328 0.00000 -0.00262 -0.00308 2.10823 A3 2.09205 -0.00436 0.00000 -0.00341 -0.00279 2.08926 A4 1.71636 0.00867 0.00000 0.00960 0.00984 1.72620 A5 1.82110 -0.03440 0.00000 -0.04493 -0.04481 1.77629 A6 2.03168 0.00460 0.00000 0.00442 0.00430 2.03598 A7 2.18755 0.03276 0.00000 0.02227 0.02243 2.20997 A8 2.05146 -0.01683 0.00000 -0.01098 -0.01127 2.04019 A9 2.04127 -0.01705 0.00000 -0.01349 -0.01375 2.02752 A10 1.40536 0.03038 0.00000 0.06372 0.06291 1.46827 A11 2.10641 -0.00530 0.00000 -0.00969 -0.01064 2.09577 A12 2.08603 -0.00602 0.00000 -0.01102 -0.00996 2.07607 A13 1.87059 0.00586 0.00000 0.01047 0.01105 1.88163 A14 1.92253 -0.03610 0.00000 -0.04823 -0.04815 1.87438 A15 1.96177 0.01017 0.00000 0.00598 0.00559 1.96737 A16 1.40662 0.02525 0.00000 0.06012 0.05942 1.46603 A17 2.00889 -0.03716 0.00000 -0.05158 -0.05155 1.95734 A18 1.90857 0.00738 0.00000 0.00952 0.00996 1.91853 A19 2.07723 -0.00721 0.00000 -0.01437 -0.01328 2.06396 A20 2.09707 -0.00389 0.00000 -0.00899 -0.00971 2.08736 A21 1.90797 0.01252 0.00000 0.01010 0.00969 1.91766 A22 2.17515 0.03857 0.00000 0.02966 0.02943 2.20458 A23 2.06520 -0.02024 0.00000 -0.01658 -0.01684 2.04836 A24 2.04161 -0.01733 0.00000 -0.01118 -0.01143 2.03018 A25 1.46992 0.02839 0.00000 0.03440 0.03392 1.50384 A26 1.90992 -0.03552 0.00000 -0.04918 -0.04909 1.86083 A27 1.76786 0.01040 0.00000 0.00821 0.00835 1.77621 A28 2.08135 -0.00544 0.00000 -0.00383 -0.00330 2.07805 A29 2.09958 -0.00291 0.00000 -0.00120 -0.00144 2.09814 A30 1.99738 0.00626 0.00000 0.00780 0.00760 2.00498 D1 1.83012 -0.04626 0.00000 -0.09668 -0.09677 1.73336 D2 -1.22679 -0.02900 0.00000 -0.06410 -0.06401 -1.29081 D3 -2.77298 -0.01601 0.00000 -0.06221 -0.06241 -2.83539 D4 0.45329 0.00125 0.00000 -0.02963 -0.02966 0.42363 D5 0.02851 -0.02556 0.00000 -0.06687 -0.06691 -0.03840 D6 -3.02841 -0.00830 0.00000 -0.03429 -0.03415 -3.06256 D7 0.00236 -0.00122 0.00000 -0.00135 -0.00138 0.00098 D8 -2.07493 -0.00245 0.00000 -0.00529 -0.00477 -2.07970 D9 2.09313 0.00067 0.00000 0.00334 0.00366 2.09679 D10 -2.10114 -0.00136 0.00000 -0.00271 -0.00313 -2.10426 D11 2.10476 -0.00258 0.00000 -0.00665 -0.00652 2.09824 D12 -0.01036 0.00054 0.00000 0.00198 0.00191 -0.00845 D13 2.08600 0.00131 0.00000 0.00314 0.00260 2.08860 D14 0.00871 0.00008 0.00000 -0.00081 -0.00079 0.00792 D15 -2.10641 0.00320 0.00000 0.00782 0.00764 -2.09877 D16 -1.79873 0.04698 0.00000 0.08400 0.08424 -1.71449 D17 2.66193 0.02275 0.00000 0.03533 0.03576 2.69769 D18 0.08396 0.02189 0.00000 0.06297 0.06294 0.14690 D19 1.25863 0.02980 0.00000 0.05169 0.05179 1.31042 D20 -0.56389 0.00557 0.00000 0.00302 0.00330 -0.56059 D21 3.14132 0.00471 0.00000 0.03066 0.03049 -3.11138 D22 -0.00110 0.00157 0.00000 0.00178 0.00181 0.00072 D23 2.05372 0.00256 0.00000 0.00942 0.00838 2.06210 D24 -2.07422 -0.00216 0.00000 -0.00735 -0.00809 -2.08231 D25 2.08177 0.00384 0.00000 0.00806 0.00889 2.09066 D26 -2.14660 0.00484 0.00000 0.01571 0.01546 -2.13114 D27 0.00864 0.00011 0.00000 -0.00106 -0.00101 0.00763 D28 -2.06216 -0.00171 0.00000 -0.00699 -0.00594 -2.06810 D29 -0.00735 -0.00072 0.00000 0.00065 0.00063 -0.00672 D30 2.14790 -0.00544 0.00000 -0.01612 -0.01584 2.13206 D31 1.82995 -0.04959 0.00000 -0.08563 -0.08589 1.74405 D32 -1.36640 -0.02782 0.00000 -0.04335 -0.04351 -1.40991 D33 -0.15217 -0.02005 0.00000 -0.05772 -0.05770 -0.20988 D34 2.93467 0.00173 0.00000 -0.01544 -0.01532 2.91935 D35 -2.58589 -0.02702 0.00000 -0.04118 -0.04154 -2.62743 D36 0.50095 -0.00524 0.00000 0.00110 0.00084 0.50179 D37 -1.86275 0.04899 0.00000 0.09879 0.09892 -1.76383 D38 0.04068 0.02352 0.00000 0.06111 0.06118 0.10186 D39 2.68004 0.02060 0.00000 0.06947 0.06969 2.74973 D40 1.33292 0.02759 0.00000 0.05721 0.05710 1.39001 D41 -3.04683 0.00213 0.00000 0.01953 0.01936 -3.02748 D42 -0.40747 -0.00080 0.00000 0.02789 0.02787 -0.37960 Item Value Threshold Converged? Maximum Force 0.082599 0.000450 NO RMS Force 0.023567 0.000300 NO Maximum Displacement 0.276137 0.001800 NO RMS Displacement 0.070005 0.001200 NO Predicted change in Energy=-7.650924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719299 -2.790551 -0.174942 2 6 0 -1.213808 -1.486315 0.043323 3 6 0 -0.983335 -0.359803 -0.758012 4 6 0 0.805262 0.176492 0.965164 5 6 0 0.375434 -1.000409 1.563493 6 6 0 0.993322 -2.251315 1.468629 7 1 0 -1.164982 -3.641596 0.320872 8 1 0 -1.734925 -1.312684 0.965344 9 1 0 -0.511536 -0.951664 2.168551 10 1 0 1.945222 -2.330082 0.960761 11 1 0 0.817714 -3.003807 2.225174 12 1 0 -0.124194 -2.997963 -1.053835 13 1 0 -1.692692 0.455750 -0.763019 14 1 0 -0.486844 -0.487489 -1.710362 15 1 0 1.796125 0.198299 0.531303 16 1 0 0.589619 1.125253 1.437065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411810 0.000000 3 C 2.513607 1.401530 0.000000 4 C 3.525261 2.773330 2.540871 0.000000 5 C 2.724922 2.252268 2.765143 1.388469 0.000000 6 C 2.434167 2.736447 3.527453 2.486582 1.398410 7 H 1.081084 2.173626 3.459357 4.344510 3.300432 8 H 2.125050 1.073236 2.107802 2.944520 2.215607 9 H 2.986073 2.301225 3.022858 2.110648 1.074796 10 H 2.932836 3.396042 3.925891 2.753623 2.143723 11 H 2.858049 3.345196 4.374235 3.420831 2.155698 12 H 1.081491 2.162428 2.790255 3.875230 3.330204 13 H 3.439738 2.156649 1.080898 3.050307 3.436597 14 H 2.777705 2.145120 1.081562 3.044478 3.424141 15 H 3.969806 3.483639 3.114355 1.081906 2.126189 16 H 4.432308 3.466288 3.081873 1.081361 2.140164 6 7 8 9 10 6 C 0.000000 7 H 2.812206 0.000000 8 H 2.928763 2.482742 0.000000 9 H 2.107981 3.328159 1.753489 0.000000 10 H 1.081780 3.435535 3.818193 3.065037 0.000000 11 H 1.081407 2.822096 3.311047 2.445691 1.823162 12 H 2.858172 1.840468 3.084105 3.836815 2.964312 13 H 4.418498 4.271011 2.473132 3.459776 4.895579 14 H 3.925298 3.812371 3.065626 3.906666 4.055243 15 H 2.742934 4.853579 3.865201 3.054226 2.568925 16 H 3.400763 5.200708 3.401406 2.461950 3.742174 11 12 13 14 15 11 H 0.000000 12 H 3.411616 0.000000 13 H 5.215359 3.804326 0.000000 14 H 4.849967 2.620120 1.800341 0.000000 15 H 3.752328 4.051714 3.730066 3.272204 0.000000 16 H 4.209784 4.869808 3.239992 3.696757 1.770679 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 1.207875 1.270221 -0.191484 2 6 0 1.140566 0.002812 0.426861 3 6 0 1.290256 -1.242023 -0.199450 4 6 0 -1.250573 -1.256333 -0.196330 5 6 0 -1.111568 -0.021323 0.422761 6 6 0 -1.225962 1.230121 -0.190715 7 1 0 1.360664 2.165040 0.395626 8 1 0 0.846834 -0.018867 1.458892 9 1 0 -0.906553 -0.017901 1.477818 10 1 0 -1.536547 1.281602 -1.225671 11 1 0 -1.460808 2.105763 0.398811 12 1 0 1.427104 1.340007 -1.248220 13 1 0 1.626376 -2.097616 0.369166 14 1 0 1.612495 -1.273491 -1.231414 15 1 0 -1.659517 -1.284224 -1.197582 16 1 0 -1.613613 -2.101166 0.372706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209347 3.5451467 2.2438722 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3470758994 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.001905 -0.000143 0.010765 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.475692944 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0095 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 -0.002811065 0.030636359 0.005935064 2 6 -0.028475322 -0.017643596 -0.062823020 3 6 -0.009146818 -0.029090896 0.004490244 4 6 0.009473335 -0.012269932 0.017780689 5 6 0.062018308 0.011082742 0.039650050 6 6 -0.006590060 0.017816047 -0.001276437 7 1 0.002166367 -0.000788621 0.005844922 8 1 -0.018756446 -0.003731372 -0.003049778 9 1 0.000501752 0.003226459 0.012022681 10 1 0.001655626 -0.001126514 -0.005650009 11 1 -0.007280408 -0.004389553 -0.001754069 12 1 0.000917134 -0.000836710 -0.003482884 13 1 0.003833855 0.008722836 0.011451501 14 1 0.007129402 -0.001181145 -0.002143599 15 1 0.001553063 -0.004797422 -0.011860700 16 1 -0.016188723 0.004371316 -0.005134655 ------------------------------------------------------------------- Cartesian Forces: Max 0.062823020 RMS 0.017623312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033705771 RMS 0.011483381 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 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.08319 0.00689 0.01815 0.01871 0.02145 Eigenvalues --- 0.03221 0.03472 0.04274 0.05175 0.05357 Eigenvalues --- 0.05553 0.05709 0.06069 0.07007 0.07346 Eigenvalues --- 0.07802 0.07873 0.07939 0.08250 0.08337 Eigenvalues --- 0.08473 0.10241 0.12217 0.15836 0.15984 Eigenvalues --- 0.16093 0.17720 0.31348 0.36025 0.36028 Eigenvalues --- 0.36030 0.36030 0.36056 0.36057 0.36058 Eigenvalues --- 0.36058 0.36368 0.37465 0.38734 0.39698 Eigenvalues --- 0.42182 0.468181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D4 D42 1 0.57551 -0.57348 -0.17164 -0.17027 0.16992 D39 D17 D20 D35 D36 1 0.16945 -0.16822 -0.16808 0.16630 0.16600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06646 -0.06646 -0.00555 -0.08319 2 R2 -0.57551 0.57551 -0.00009 0.00689 3 R3 0.00415 -0.00415 -0.00006 0.01815 4 R4 0.00344 -0.00344 0.00151 0.01871 5 R5 -0.06610 0.06610 0.00392 0.02145 6 R6 0.00004 -0.00004 -0.00463 0.03221 7 R7 0.57348 -0.57348 0.00987 0.03472 8 R8 -0.00418 0.00418 0.00028 0.04274 9 R9 -0.00348 0.00348 -0.01020 0.05175 10 R10 -0.06590 0.06590 -0.00129 0.05357 11 R11 -0.00348 0.00348 0.00202 0.05553 12 R12 -0.00419 0.00419 -0.00449 0.05709 13 R13 0.06584 -0.06584 -0.00158 0.06069 14 R14 0.00002 -0.00002 0.00580 0.07007 15 R15 0.00344 -0.00344 -0.00143 0.07346 16 R16 0.00414 -0.00414 0.00427 0.07802 17 A1 0.11130 -0.11130 0.00347 0.07873 18 A2 -0.02172 0.02172 -0.00176 0.07939 19 A3 -0.01595 0.01595 -0.00057 0.08250 20 A4 0.04342 -0.04342 -0.00113 0.08337 21 A5 0.00713 -0.00713 0.00652 0.08473 22 A6 -0.01709 0.01709 -0.00173 0.10241 23 A7 -0.00042 0.00042 -0.00051 0.12217 24 A8 -0.01249 0.01249 0.01132 0.15836 25 A9 0.01297 -0.01297 0.00352 0.15984 26 A10 -0.11172 0.11172 0.01984 0.16093 27 A11 0.03752 -0.03752 -0.00060 0.17720 28 A12 0.02701 -0.02701 0.02467 0.31348 29 A13 -0.04482 0.04482 0.00465 0.36025 30 A14 -0.00750 0.00750 0.00158 0.36028 31 A15 0.02810 -0.02810 -0.00023 0.36030 32 A16 -0.11090 0.11090 0.00000 0.36030 33 A17 -0.00942 0.00942 0.00197 0.36056 34 A18 -0.04538 0.04538 0.00236 0.36057 35 A19 0.03572 -0.03572 0.00057 0.36058 36 A20 0.04251 -0.04251 0.00061 0.36058 37 A21 0.03436 -0.03436 0.00068 0.36368 38 A22 -0.00021 0.00021 -0.00098 0.37465 39 A23 0.01327 -0.01327 -0.00694 0.38734 40 A24 -0.01305 0.01305 -0.00971 0.39698 41 A25 0.11041 -0.11041 0.00149 0.42182 42 A26 0.00855 -0.00855 -0.03441 0.46818 43 A27 0.04419 -0.04419 0.000001000.00000 44 A28 -0.02541 0.02541 0.000001000.00000 45 A29 -0.02865 0.02865 0.000001000.00000 46 A30 -0.02407 0.02407 0.000001000.00000 47 D1 0.05557 -0.05557 0.000001000.00000 48 D2 0.05421 -0.05421 0.000001000.00000 49 D3 0.17164 -0.17164 0.000001000.00000 50 D4 0.17027 -0.17027 0.000001000.00000 51 D5 -0.01519 0.01519 0.000001000.00000 52 D6 -0.01655 0.01655 0.000001000.00000 53 D7 0.00030 -0.00030 0.000001000.00000 54 D8 -0.00746 0.00746 0.000001000.00000 55 D9 -0.00478 0.00478 0.000001000.00000 56 D10 0.00529 -0.00529 0.000001000.00000 57 D11 -0.00247 0.00247 0.000001000.00000 58 D12 0.00021 -0.00021 0.000001000.00000 59 D13 0.00703 -0.00703 0.000001000.00000 60 D14 -0.00073 0.00073 0.000001000.00000 61 D15 0.00195 -0.00195 0.000001000.00000 62 D16 0.05483 -0.05483 0.000001000.00000 63 D17 0.16822 -0.16822 0.000001000.00000 64 D18 -0.01325 0.01325 0.000001000.00000 65 D19 0.05470 -0.05470 0.000001000.00000 66 D20 0.16808 -0.16808 0.000001000.00000 67 D21 -0.01338 0.01338 0.000001000.00000 68 D22 0.00039 -0.00039 0.000001000.00000 69 D23 -0.00675 0.00675 0.000001000.00000 70 D24 -0.00163 0.00163 0.000001000.00000 71 D25 0.00219 -0.00219 0.000001000.00000 72 D26 -0.00496 0.00496 0.000001000.00000 73 D27 0.00017 -0.00017 0.000001000.00000 74 D28 0.00604 -0.00604 0.000001000.00000 75 D29 -0.00111 0.00111 0.000001000.00000 76 D30 0.00402 -0.00402 0.000001000.00000 77 D31 -0.05507 0.05507 0.000001000.00000 78 D32 -0.05477 0.05477 0.000001000.00000 79 D33 0.01154 -0.01154 0.000001000.00000 80 D34 0.01184 -0.01184 0.000001000.00000 81 D35 -0.16630 0.16630 0.000001000.00000 82 D36 -0.16600 0.16600 0.000001000.00000 83 D37 -0.05557 0.05557 0.000001000.00000 84 D38 0.01362 -0.01362 0.000001000.00000 85 D39 -0.16945 0.16945 0.000001000.00000 86 D40 -0.05603 0.05603 0.000001000.00000 87 D41 0.01316 -0.01316 0.000001000.00000 88 D42 -0.16992 0.16992 0.000001000.00000 RFO step: Lambda0=3.683189821D-04 Lambda=-1.40376182D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04338022 RMS(Int)= 0.00182901 Iteration 2 RMS(Cart)= 0.00193005 RMS(Int)= 0.00076536 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00076535 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66793 -0.02922 0.00000 -0.03377 -0.03366 2.63427 R2 4.59991 0.03069 0.00000 0.08795 0.08795 4.68786 R3 2.04295 0.00241 0.00000 0.00294 0.00294 2.04589 R4 2.04372 0.00350 0.00000 0.00514 0.00514 2.04886 R5 2.64851 -0.02766 0.00000 -0.01699 -0.01695 2.63156 R6 2.02812 0.00588 0.00000 0.02544 0.02544 2.05356 R7 4.80155 0.03371 0.00000 -0.01637 -0.01637 4.78518 R8 2.04260 0.00401 0.00000 0.00556 0.00556 2.04816 R9 2.04386 0.00530 0.00000 0.00793 0.00793 2.05179 R10 2.62383 -0.01692 0.00000 -0.00227 -0.00231 2.62151 R11 2.04451 0.00608 0.00000 0.00904 0.00904 2.05354 R12 2.04348 0.00482 0.00000 0.00644 0.00644 2.04991 R13 2.64261 -0.01855 0.00000 -0.01784 -0.01794 2.62467 R14 2.03107 0.00650 0.00000 0.02275 0.02275 2.05382 R15 2.04427 0.00419 0.00000 0.00617 0.00617 2.05043 R16 2.04356 0.00301 0.00000 0.00359 0.00359 2.04715 A1 1.50816 0.01533 0.00000 0.03083 0.03268 1.54083 A2 2.10823 -0.00191 0.00000 -0.00013 0.00000 2.10822 A3 2.08926 -0.00114 0.00000 0.00255 0.00246 2.09172 A4 1.72620 0.00261 0.00000 -0.02655 -0.02735 1.69884 A5 1.77629 -0.01595 0.00000 -0.01910 -0.01983 1.75646 A6 2.03598 0.00221 0.00000 0.00249 0.00218 2.03816 A7 2.20997 0.00676 0.00000 -0.03602 -0.03702 2.17295 A8 2.04019 -0.00492 0.00000 0.01053 0.01010 2.05029 A9 2.02752 -0.00282 0.00000 0.01900 0.01844 2.04596 A10 1.46827 0.01454 0.00000 0.05132 0.05282 1.52108 A11 2.09577 -0.00252 0.00000 0.00146 0.00205 2.09781 A12 2.07607 -0.00195 0.00000 0.00302 0.00338 2.07945 A13 1.88163 -0.00079 0.00000 -0.04514 -0.04650 1.83513 A14 1.87438 -0.01851 0.00000 -0.04153 -0.04214 1.83224 A15 1.96737 0.00659 0.00000 0.01538 0.01381 1.98117 A16 1.46603 0.01069 0.00000 0.04521 0.04686 1.51289 A17 1.95734 -0.02021 0.00000 -0.05689 -0.05779 1.89955 A18 1.91853 -0.00010 0.00000 -0.05227 -0.05378 1.86475 A19 2.06396 -0.00191 0.00000 0.00788 0.00845 2.07241 A20 2.08736 -0.00130 0.00000 0.00542 0.00570 2.09307 A21 1.91766 0.00883 0.00000 0.02945 0.02684 1.94451 A22 2.20458 0.00950 0.00000 -0.02827 -0.02987 2.17471 A23 2.04836 -0.00542 0.00000 0.01150 0.00980 2.05816 A24 2.03018 -0.00394 0.00000 0.01787 0.01617 2.04634 A25 1.50384 0.01135 0.00000 0.02482 0.02647 1.53031 A26 1.86083 -0.01755 0.00000 -0.03736 -0.03807 1.82276 A27 1.77621 0.00331 0.00000 -0.03773 -0.03860 1.73761 A28 2.07805 -0.00128 0.00000 0.00786 0.00778 2.08583 A29 2.09814 -0.00107 0.00000 0.00579 0.00567 2.10381 A30 2.00498 0.00350 0.00000 0.01041 0.00909 2.01407 D1 1.73336 -0.02332 0.00000 -0.08527 -0.08492 1.64844 D2 -1.29081 -0.01260 0.00000 -0.01782 -0.01800 -1.30880 D3 -2.83539 -0.01124 0.00000 -0.09790 -0.09733 -2.93272 D4 0.42363 -0.00052 0.00000 -0.03045 -0.03041 0.39323 D5 -0.03840 -0.01361 0.00000 -0.08095 -0.08097 -0.11936 D6 -3.06256 -0.00289 0.00000 -0.01350 -0.01405 -3.07661 D7 0.00098 -0.00075 0.00000 -0.00323 -0.00317 -0.00219 D8 -2.07970 -0.00128 0.00000 -0.01566 -0.01528 -2.09499 D9 2.09679 0.00059 0.00000 0.00607 0.00569 2.10249 D10 -2.10426 -0.00109 0.00000 -0.00704 -0.00685 -2.11111 D11 2.09824 -0.00163 0.00000 -0.01947 -0.01896 2.07928 D12 -0.00845 0.00025 0.00000 0.00227 0.00202 -0.00643 D13 2.08860 0.00047 0.00000 0.00479 0.00474 2.09334 D14 0.00792 -0.00006 0.00000 -0.00764 -0.00737 0.00055 D15 -2.09877 0.00181 0.00000 0.01409 0.01361 -2.08517 D16 -1.71449 0.02360 0.00000 0.07730 0.07657 -1.63791 D17 2.69769 0.01634 0.00000 0.09999 0.09954 2.79723 D18 0.14690 0.01024 0.00000 0.05801 0.05789 0.20479 D19 1.31042 0.01281 0.00000 0.00982 0.00932 1.31975 D20 -0.56059 0.00556 0.00000 0.03251 0.03229 -0.52830 D21 -3.11138 -0.00054 0.00000 -0.00947 -0.00936 -3.12074 D22 0.00072 0.00077 0.00000 0.00123 0.00108 0.00180 D23 2.06210 0.00105 0.00000 0.02251 0.02158 2.08368 D24 -2.08231 -0.00165 0.00000 -0.01633 -0.01553 -2.09784 D25 2.09066 0.00259 0.00000 0.01580 0.01507 2.10573 D26 -2.13114 0.00287 0.00000 0.03707 0.03557 -2.09557 D27 0.00763 0.00017 0.00000 -0.00176 -0.00154 0.00609 D28 -2.06810 -0.00057 0.00000 -0.01516 -0.01464 -2.08274 D29 -0.00672 -0.00029 0.00000 0.00611 0.00585 -0.00086 D30 2.13206 -0.00299 0.00000 -0.03272 -0.03125 2.10080 D31 1.74405 -0.02574 0.00000 -0.08111 -0.08034 1.66371 D32 -1.40991 -0.01116 0.00000 0.03025 0.03050 -1.37941 D33 -0.20988 -0.00824 0.00000 -0.04136 -0.04099 -0.25087 D34 2.91935 0.00634 0.00000 0.07000 0.06985 2.98920 D35 -2.62743 -0.01993 0.00000 -0.11536 -0.11498 -2.74241 D36 0.50179 -0.00535 0.00000 -0.00400 -0.00414 0.49765 D37 -1.76383 0.02552 0.00000 0.09140 0.09118 -1.67265 D38 0.10186 0.01160 0.00000 0.06319 0.06322 0.16508 D39 2.74973 0.01516 0.00000 0.12041 0.12015 2.86989 D40 1.39001 0.01109 0.00000 -0.01890 -0.01894 1.37108 D41 -3.02748 -0.00283 0.00000 -0.04712 -0.04690 -3.07438 D42 -0.37960 0.00072 0.00000 0.01011 0.01003 -0.36957 Item Value Threshold Converged? Maximum Force 0.033706 0.000450 NO RMS Force 0.011483 0.000300 NO Maximum Displacement 0.179046 0.001800 NO RMS Displacement 0.044145 0.001200 NO Predicted change in Energy=-2.161321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734616 -2.772111 -0.189733 2 6 0 -1.272385 -1.503733 0.022978 3 6 0 -0.973774 -0.381376 -0.745377 4 6 0 0.808614 0.162079 0.969215 5 6 0 0.407924 -0.988848 1.631984 6 6 0 1.010571 -2.231954 1.488503 7 1 0 -1.145029 -3.639352 0.311827 8 1 0 -1.829672 -1.343159 0.941975 9 1 0 -0.492150 -0.939329 2.239129 10 1 0 1.944920 -2.313153 0.942869 11 1 0 0.821117 -3.021584 2.205543 12 1 0 -0.120864 -2.958326 -1.063887 13 1 0 -1.639458 0.473942 -0.742682 14 1 0 -0.435174 -0.508148 -1.679566 15 1 0 1.777518 0.171265 0.477245 16 1 0 0.563540 1.135902 1.379487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393996 0.000000 3 C 2.466079 1.392559 0.000000 4 C 3.512006 2.828577 2.532207 0.000000 5 C 2.793578 2.382739 2.816018 1.387244 0.000000 6 C 2.480710 2.808907 3.514610 2.458015 1.388914 7 H 1.082640 2.158825 3.429492 4.324321 3.343598 8 H 2.126456 1.086696 2.122438 3.037603 2.368224 9 H 3.052417 2.416328 3.074174 2.125504 1.086836 10 H 2.945054 3.442733 3.885963 2.723721 2.142666 11 H 2.867035 3.383816 4.347443 3.415314 2.152142 12 H 1.084211 2.150144 2.733052 3.838536 3.380264 13 H 3.414872 2.152249 1.083842 3.003483 3.459852 14 H 2.726682 2.142608 1.085758 3.002041 3.450833 15 H 3.926721 3.509114 3.061017 1.086689 2.134261 16 H 4.406838 3.489758 3.029937 1.084766 2.145352 6 7 8 9 10 6 C 0.000000 7 H 2.830538 0.000000 8 H 3.025827 2.477565 0.000000 9 H 2.119550 3.380957 1.906476 0.000000 10 H 1.085042 3.421228 3.897234 3.083341 0.000000 11 H 1.083307 2.798844 3.382366 2.462029 1.832799 12 H 2.884867 1.845345 3.090676 3.888975 2.951404 13 H 4.395762 4.275002 2.485178 3.493544 4.843217 14 H 3.885659 3.778092 3.084533 3.942757 3.974928 15 H 2.717777 4.805148 3.939705 3.080430 2.533211 16 H 3.399144 5.182872 3.473417 2.481945 3.740966 11 12 13 14 15 11 H 0.000000 12 H 3.403014 0.000000 13 H 5.192800 3.766931 0.000000 14 H 4.794758 2.545825 1.814540 0.000000 15 H 3.754464 3.971560 3.640819 3.163770 0.000000 16 H 4.246576 4.816762 3.129696 3.613604 1.793964 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 1.235423 1.238893 -0.200985 2 6 0 1.203893 0.003981 0.444943 3 6 0 1.277027 -1.226835 -0.202332 4 6 0 -1.255155 -1.237232 -0.197957 5 6 0 -1.178806 -0.009884 0.444097 6 6 0 -1.245216 1.220762 -0.196356 7 1 0 1.368030 2.154906 0.360659 8 1 0 0.941284 -0.003676 1.499403 9 1 0 -0.965164 -0.005357 1.509719 10 1 0 -1.517999 1.263130 -1.245695 11 1 0 -1.430654 2.126145 0.368842 12 1 0 1.433248 1.285906 -1.265958 13 1 0 1.564805 -2.115544 0.347299 14 1 0 1.555988 -1.256915 -1.251211 15 1 0 -1.607656 -1.268413 -1.225412 16 1 0 -1.564883 -2.118282 0.353891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760871 3.4236479 2.2252892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4590222207 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001627 -0.000464 0.002578 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499267478 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0098 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 -0.002085288 0.015668902 0.006581529 2 6 -0.018572007 -0.012124118 -0.038233976 3 6 -0.005725929 -0.011772293 0.002632460 4 6 0.004556148 -0.003438173 0.010497729 5 6 0.040565389 0.006145058 0.025716312 6 6 -0.005799239 0.009381327 0.001062746 7 1 0.002423068 -0.000866703 0.003817994 8 1 -0.011011169 -0.003239947 -0.007470682 9 1 0.005202387 0.002379714 0.006508087 10 1 -0.000251743 -0.000730468 -0.003604329 11 1 -0.005116468 -0.003065836 -0.002243019 12 1 0.000469174 -0.000732792 -0.001511213 13 1 0.004278481 0.005706761 0.008533828 14 1 0.004723962 -0.000623144 0.000618050 15 1 -0.001652876 -0.004101924 -0.007765259 16 1 -0.012003890 0.001413637 -0.005140256 ------------------------------------------------------------------- Cartesian Forces: Max 0.040565389 RMS 0.010969329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019230216 RMS 0.007574303 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09593 0.00654 0.01668 0.01848 0.02113 Eigenvalues --- 0.02576 0.03412 0.04416 0.05139 0.05615 Eigenvalues --- 0.05752 0.05824 0.06228 0.07306 0.07341 Eigenvalues --- 0.07737 0.07850 0.08030 0.08133 0.08233 Eigenvalues --- 0.08405 0.10079 0.12408 0.15218 0.15760 Eigenvalues --- 0.15935 0.17618 0.30826 0.36030 0.36030 Eigenvalues --- 0.36030 0.36041 0.36057 0.36058 0.36058 Eigenvalues --- 0.36066 0.36368 0.38012 0.39057 0.39505 Eigenvalues --- 0.42236 0.464751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D20 1 0.59484 -0.57219 -0.15697 0.15501 0.14353 D42 D36 D4 R1 R5 1 -0.13912 -0.13566 0.13492 0.13448 -0.13141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06590 0.13448 0.00085 -0.09593 2 R2 -0.57248 -0.57219 -0.00015 0.00654 3 R3 0.00423 -0.00039 0.02012 0.01668 4 R4 0.00355 0.00027 0.00660 0.01848 5 R5 -0.06650 -0.13141 -0.01752 0.02113 6 R6 0.00020 0.01687 -0.01483 0.02576 7 R7 0.57722 0.59484 0.00245 0.03412 8 R8 -0.00407 -0.00041 0.00043 0.04416 9 R9 -0.00334 0.00201 0.01676 0.05139 10 R10 -0.06645 -0.12111 0.00076 0.05615 11 R11 -0.00332 0.00193 -0.00079 0.05752 12 R12 -0.00406 -0.00036 -0.00199 0.05824 13 R13 0.06520 0.12992 0.00159 0.06228 14 R14 0.00020 0.01428 0.00190 0.07306 15 R15 0.00357 0.00140 0.00825 0.07341 16 R16 0.00424 0.00054 0.00821 0.07737 17 A1 0.11223 0.10996 0.00434 0.07850 18 A2 -0.02089 -0.01505 -0.00134 0.08030 19 A3 -0.01525 -0.02475 0.00059 0.08133 20 A4 0.04059 0.00329 -0.00278 0.08233 21 A5 0.00591 0.02512 -0.00261 0.08405 22 A6 -0.01512 -0.00507 -0.00209 0.10079 23 A7 -0.00013 -0.03240 -0.00228 0.12408 24 A8 -0.01268 0.01878 -0.02920 0.15218 25 A9 0.01255 0.01150 0.00437 0.15760 26 A10 -0.10978 -0.10623 0.00201 0.15935 27 A11 0.03577 0.02808 0.00081 0.17618 28 A12 0.02513 0.03453 0.03142 0.30826 29 A13 -0.04299 -0.02745 -0.00003 0.36030 30 A14 -0.01018 0.00217 -0.00047 0.36030 31 A15 0.02525 0.00806 0.00070 0.36030 32 A16 -0.10924 -0.11901 0.00219 0.36041 33 A17 -0.01045 0.00277 0.00147 0.36057 34 A18 -0.04285 -0.02283 -0.00023 0.36058 35 A19 0.03170 0.04398 0.00009 0.36058 36 A20 0.03928 0.03255 0.00444 0.36066 37 A21 0.02946 0.01101 0.00048 0.36368 38 A22 -0.00009 -0.03112 0.00552 0.38012 39 A23 0.01304 0.00795 -0.00158 0.39057 40 A24 -0.01304 0.02134 -0.01544 0.39505 41 A25 0.11117 0.11806 0.00186 0.42236 42 A26 0.00801 0.02123 -0.03779 0.46475 43 A27 0.04157 -0.00644 0.000001000.00000 44 A28 -0.02235 -0.03208 0.000001000.00000 45 A29 -0.02569 -0.01610 0.000001000.00000 46 A30 -0.02042 -0.00868 0.000001000.00000 47 D1 0.05556 0.05393 0.000001000.00000 48 D2 0.05603 0.06616 0.000001000.00000 49 D3 0.16886 0.12269 0.000001000.00000 50 D4 0.16933 0.13492 0.000001000.00000 51 D5 -0.01498 -0.03671 0.000001000.00000 52 D6 -0.01451 -0.02448 0.000001000.00000 53 D7 0.00024 -0.00298 0.000001000.00000 54 D8 -0.00781 -0.00416 0.000001000.00000 55 D9 -0.00458 0.00059 0.000001000.00000 56 D10 0.00480 -0.00245 0.000001000.00000 57 D11 -0.00325 -0.00363 0.000001000.00000 58 D12 -0.00002 0.00112 0.000001000.00000 59 D13 0.00753 -0.00441 0.000001000.00000 60 D14 -0.00052 -0.00559 0.000001000.00000 61 D15 0.00270 -0.00084 0.000001000.00000 62 D16 0.06012 0.06352 0.000001000.00000 63 D17 0.17089 0.15501 0.000001000.00000 64 D18 -0.01100 0.00958 0.000001000.00000 65 D19 0.05723 0.05204 0.000001000.00000 66 D20 0.16800 0.14353 0.000001000.00000 67 D21 -0.01389 -0.00190 0.000001000.00000 68 D22 0.00042 -0.00157 0.000001000.00000 69 D23 -0.00633 0.00289 0.000001000.00000 70 D24 -0.00154 0.00444 0.000001000.00000 71 D25 0.00200 -0.00540 0.000001000.00000 72 D26 -0.00475 -0.00095 0.000001000.00000 73 D27 0.00004 0.00061 0.000001000.00000 74 D28 0.00591 -0.00801 0.000001000.00000 75 D29 -0.00084 -0.00355 0.000001000.00000 76 D30 0.00395 -0.00200 0.000001000.00000 77 D31 -0.05997 -0.06477 0.000001000.00000 78 D32 -0.05826 -0.04345 0.000001000.00000 79 D33 0.00911 -0.00702 0.000001000.00000 80 D34 0.01083 0.01429 0.000001000.00000 81 D35 -0.16887 -0.15697 0.000001000.00000 82 D36 -0.16715 -0.13566 0.000001000.00000 83 D37 -0.05603 -0.05587 0.000001000.00000 84 D38 0.01470 0.03299 0.000001000.00000 85 D39 -0.16858 -0.11727 0.000001000.00000 86 D40 -0.05639 -0.07772 0.000001000.00000 87 D41 0.01433 0.01114 0.000001000.00000 88 D42 -0.16895 -0.13912 0.000001000.00000 RFO step: Lambda0=7.449557550D-06 Lambda=-3.42351351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.08307688 RMS(Int)= 0.00552716 Iteration 2 RMS(Cart)= 0.00624316 RMS(Int)= 0.00216092 Iteration 3 RMS(Cart)= 0.00004418 RMS(Int)= 0.00216064 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00216064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.01436 0.00000 -0.01578 -0.01565 2.61862 R2 4.68786 0.01923 0.00000 0.01193 0.01217 4.70004 R3 2.04589 0.00154 0.00000 0.00442 0.00442 2.05032 R4 2.04886 0.00161 0.00000 0.00376 0.00376 2.05262 R5 2.63156 -0.01197 0.00000 -0.00513 -0.00509 2.62646 R6 2.05356 -0.00115 0.00000 0.00804 0.00804 2.06160 R7 4.78518 0.01738 0.00000 -0.07524 -0.07548 4.70970 R8 2.04816 0.00190 0.00000 0.00412 0.00412 2.05228 R9 2.05179 0.00188 0.00000 0.00254 0.00254 2.05433 R10 2.62151 -0.00766 0.00000 0.00141 0.00135 2.62286 R11 2.05354 0.00201 0.00000 0.00179 0.00179 2.05534 R12 2.04991 0.00204 0.00000 0.00304 0.00304 2.05295 R13 2.62467 -0.01019 0.00000 -0.00868 -0.00879 2.61587 R14 2.05382 -0.00056 0.00000 0.00513 0.00513 2.05895 R15 2.05043 0.00165 0.00000 0.00281 0.00281 2.05325 R16 2.04715 0.00164 0.00000 0.00369 0.00369 2.05084 A1 1.54083 0.01024 0.00000 0.06695 0.07065 1.61148 A2 2.10822 -0.00060 0.00000 0.01113 0.01104 2.11926 A3 2.09172 -0.00071 0.00000 -0.00422 -0.00350 2.08822 A4 1.69884 0.00234 0.00000 -0.02298 -0.02542 1.67342 A5 1.75646 -0.01183 0.00000 -0.05600 -0.05719 1.69927 A6 2.03816 0.00098 0.00000 -0.00317 -0.00423 2.03393 A7 2.17295 0.00544 0.00000 -0.04142 -0.04258 2.13038 A8 2.05029 -0.00372 0.00000 0.01155 0.01035 2.06064 A9 2.04596 -0.00285 0.00000 0.01570 0.01436 2.06032 A10 1.52108 0.01054 0.00000 0.08521 0.08840 1.60948 A11 2.09781 -0.00105 0.00000 0.01554 0.01689 2.11470 A12 2.07945 -0.00129 0.00000 -0.00062 0.00097 2.08042 A13 1.83513 -0.00112 0.00000 -0.07673 -0.07995 1.75519 A14 1.83224 -0.01396 0.00000 -0.09495 -0.09645 1.73579 A15 1.98117 0.00436 0.00000 0.02924 0.02264 2.00381 A16 1.51289 0.00916 0.00000 0.08158 0.08530 1.59820 A17 1.89955 -0.01555 0.00000 -0.11913 -0.12128 1.77827 A18 1.86475 -0.00128 0.00000 -0.08885 -0.09238 1.77236 A19 2.07241 -0.00145 0.00000 0.00509 0.00671 2.07912 A20 2.09307 -0.00068 0.00000 0.01586 0.01677 2.10983 A21 1.94451 0.00625 0.00000 0.05375 0.04414 1.98865 A22 2.17471 0.00676 0.00000 -0.03813 -0.04010 2.13461 A23 2.05816 -0.00428 0.00000 0.00799 0.00546 2.06361 A24 2.04634 -0.00327 0.00000 0.01964 0.01700 2.06334 A25 1.53031 0.00878 0.00000 0.06611 0.06977 1.60008 A26 1.82276 -0.01335 0.00000 -0.08343 -0.08483 1.73793 A27 1.73761 0.00209 0.00000 -0.04232 -0.04489 1.69272 A28 2.08583 -0.00090 0.00000 0.00060 0.00161 2.08744 A29 2.10381 -0.00038 0.00000 0.01187 0.01202 2.11583 A30 2.01407 0.00217 0.00000 0.01233 0.00900 2.02307 D1 1.64844 -0.01739 0.00000 -0.14937 -0.14848 1.49995 D2 -1.30880 -0.00967 0.00000 -0.05886 -0.05896 -1.36777 D3 -2.93272 -0.00857 0.00000 -0.13563 -0.13418 -3.06690 D4 0.39323 -0.00085 0.00000 -0.04512 -0.04466 0.34857 D5 -0.11936 -0.00959 0.00000 -0.12305 -0.12303 -0.24239 D6 -3.07661 -0.00187 0.00000 -0.03254 -0.03351 -3.11012 D7 -0.00219 -0.00034 0.00000 -0.00026 -0.00014 -0.00233 D8 -2.09499 -0.00046 0.00000 -0.01052 -0.00880 -2.10379 D9 2.10249 0.00088 0.00000 0.02093 0.02003 2.12252 D10 -2.11111 -0.00119 0.00000 -0.01936 -0.01916 -2.13027 D11 2.07928 -0.00130 0.00000 -0.02963 -0.02783 2.05146 D12 -0.00643 0.00004 0.00000 0.00182 0.00100 -0.00543 D13 2.09334 0.00010 0.00000 0.00466 0.00384 2.09718 D14 0.00055 -0.00002 0.00000 -0.00561 -0.00482 -0.00428 D15 -2.08517 0.00133 0.00000 0.02584 0.02401 -2.06116 D16 -1.63791 0.01716 0.00000 0.14107 0.13993 -1.49798 D17 2.79723 0.01236 0.00000 0.17816 0.17705 2.97427 D18 0.20479 0.00694 0.00000 0.07999 0.07953 0.28432 D19 1.31975 0.00937 0.00000 0.05038 0.05005 1.36979 D20 -0.52830 0.00457 0.00000 0.08747 0.08716 -0.44114 D21 -3.12074 -0.00085 0.00000 -0.01070 -0.01036 -3.13109 D22 0.00180 0.00037 0.00000 -0.00113 -0.00129 0.00051 D23 2.08368 0.00018 0.00000 0.01867 0.01508 2.09876 D24 -2.09784 -0.00167 0.00000 -0.03388 -0.03071 -2.12855 D25 2.10573 0.00216 0.00000 0.03150 0.02893 2.13466 D26 -2.09557 0.00197 0.00000 0.05130 0.04530 -2.05028 D27 0.00609 0.00012 0.00000 -0.00125 -0.00050 0.00560 D28 -2.08274 0.00008 0.00000 -0.01536 -0.01273 -2.09547 D29 -0.00086 -0.00012 0.00000 0.00444 0.00364 0.00278 D30 2.10080 -0.00197 0.00000 -0.04811 -0.04215 2.05865 D31 1.66371 -0.01838 0.00000 -0.14576 -0.14444 1.51927 D32 -1.37941 -0.00835 0.00000 -0.01698 -0.01694 -1.39634 D33 -0.25087 -0.00547 0.00000 -0.05546 -0.05453 -0.30540 D34 2.98920 0.00456 0.00000 0.07332 0.07297 3.06217 D35 -2.74241 -0.01458 0.00000 -0.19916 -0.19827 -2.94068 D36 0.49765 -0.00455 0.00000 -0.07039 -0.07077 0.42689 D37 -1.67265 0.01862 0.00000 0.15395 0.15321 -1.51944 D38 0.16508 0.00816 0.00000 0.09574 0.09586 0.26094 D39 2.86989 0.01101 0.00000 0.16333 0.16233 3.03222 D40 1.37108 0.00859 0.00000 0.02539 0.02514 1.39621 D41 -3.07438 -0.00187 0.00000 -0.03281 -0.03222 -3.10660 D42 -0.36957 0.00098 0.00000 0.03477 0.03425 -0.33532 Item Value Threshold Converged? Maximum Force 0.019230 0.000450 NO RMS Force 0.007574 0.000300 NO Maximum Displacement 0.313557 0.001800 NO RMS Displacement 0.084437 0.001200 NO Predicted change in Energy=-2.323428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736391 -2.755316 -0.186734 2 6 0 -1.357099 -1.527863 -0.018536 3 6 0 -0.955595 -0.396047 -0.718184 4 6 0 0.797342 0.143583 0.969240 5 6 0 0.461224 -0.967635 1.729931 6 6 0 1.011603 -2.216521 1.498537 7 1 0 -1.101162 -3.646826 0.312602 8 1 0 -1.995600 -1.391045 0.855405 9 1 0 -0.406786 -0.900476 2.385039 10 1 0 1.897139 -2.305684 0.875298 11 1 0 0.814409 -3.050444 2.164475 12 1 0 -0.071877 -2.910018 -1.031905 13 1 0 -1.542850 0.517191 -0.694270 14 1 0 -0.327240 -0.511420 -1.597759 15 1 0 1.702908 0.118832 0.367331 16 1 0 0.501055 1.141805 1.279041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385716 0.000000 3 C 2.428300 1.389864 0.000000 4 C 3.477388 2.900181 2.492265 0.000000 5 C 2.881612 2.584045 2.885715 1.387959 0.000000 6 C 2.487151 2.895947 3.478195 2.428199 1.384260 7 H 1.084981 2.159898 3.413396 4.289836 3.409976 8 H 2.129059 1.090951 2.132560 3.188819 2.641979 9 H 3.187960 2.659678 3.191494 2.131776 1.089549 10 H 2.874989 3.463238 3.784705 2.686500 2.140707 11 H 2.832007 3.435002 4.299820 3.410378 2.156771 12 H 1.086199 2.142211 2.683176 3.752946 3.418302 13 H 3.408412 2.161797 1.086022 2.895401 3.478185 14 H 2.682063 2.141894 1.087103 2.878054 3.450119 15 H 3.810236 3.496305 2.917375 1.087638 2.139829 16 H 4.343653 3.501939 2.911309 1.086375 2.157458 6 7 8 9 10 6 C 0.000000 7 H 2.813537 0.000000 8 H 3.184069 2.486605 0.000000 9 H 2.128305 3.509928 2.259373 0.000000 10 H 1.086532 3.332431 3.998797 3.092248 0.000000 11 H 1.085258 2.730296 3.516165 2.482403 1.840909 12 H 2.838663 1.846622 3.093531 3.978182 2.807075 13 H 4.336683 4.306730 2.499568 3.575272 4.718654 14 H 3.779803 3.752226 3.094378 4.002545 3.779319 15 H 2.685406 4.695315 4.024538 3.092078 2.484760 16 H 3.403996 5.141215 3.581631 2.493656 3.741288 11 12 13 14 15 11 H 0.000000 12 H 3.319950 0.000000 13 H 5.143648 3.744800 0.000000 14 H 4.680214 2.477635 1.830858 0.000000 15 H 3.750129 3.779108 3.438115 2.894874 0.000000 16 H 4.296176 4.699574 2.908891 3.419825 1.822674 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 1.242973 1.213441 -0.207009 2 6 0 1.301668 0.002746 0.464542 3 6 0 1.247483 -1.214852 -0.203470 4 6 0 -1.244779 -1.216222 -0.199369 5 6 0 -1.282375 0.000453 0.467504 6 6 0 -1.244171 1.211977 -0.201022 7 1 0 1.354827 2.156937 0.316907 8 1 0 1.131191 0.004702 1.542090 9 1 0 -1.128178 0.002082 1.546085 10 1 0 -1.427513 1.240242 -1.271600 11 1 0 -1.375442 2.150667 0.327575 12 1 0 1.379532 1.237444 -1.284322 13 1 0 1.447967 -2.148784 0.313271 14 1 0 1.424288 -1.239771 -1.275809 15 1 0 -1.470554 -1.244131 -1.262950 16 1 0 -1.460909 -2.144655 0.321696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124144 3.3210391 2.2084729 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5382558177 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001049 0.000021 0.002678 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523167345 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0102 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 -0.000583333 0.004194313 0.007755291 2 6 -0.003474409 -0.005111106 -0.019348263 3 6 -0.001611578 0.000067357 0.005070681 4 6 -0.003294419 0.001288482 0.003047486 5 6 0.022359426 0.002522319 0.006345978 6 6 -0.006922091 0.000875729 0.001657096 7 1 0.001036062 0.000162997 0.001130074 8 1 -0.005636951 -0.001887901 -0.005998854 9 1 0.004025056 0.001274752 0.004019706 10 1 -0.000888091 -0.000735544 -0.001706071 11 1 -0.002047493 -0.000709324 -0.001270905 12 1 0.000301400 -0.000750004 0.000011817 13 1 0.002455895 0.001418142 0.004432494 14 1 0.002035120 0.000085645 0.001064508 15 1 -0.002051769 -0.001936556 -0.003526195 16 1 -0.005702824 -0.000759300 -0.002684843 ------------------------------------------------------------------- Cartesian Forces: Max 0.022359426 RMS 0.005305876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010313330 RMS 0.003868132 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 --- -0.09566 0.00613 0.01704 0.01833 0.02170 Eigenvalues --- 0.02837 0.03685 0.04673 0.05382 0.05617 Eigenvalues --- 0.05857 0.06104 0.06603 0.07310 0.07474 Eigenvalues --- 0.07680 0.07786 0.07843 0.07925 0.08469 Eigenvalues --- 0.08747 0.09558 0.13137 0.14923 0.15417 Eigenvalues --- 0.15592 0.17757 0.30253 0.36030 0.36030 Eigenvalues --- 0.36030 0.36040 0.36057 0.36058 0.36058 Eigenvalues --- 0.36068 0.36368 0.38023 0.39128 0.39559 Eigenvalues --- 0.42238 0.461431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D20 1 0.60027 -0.57013 -0.15144 0.14950 0.14238 D42 D4 D36 R1 R5 1 -0.14117 0.13668 -0.13630 0.13415 -0.13129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06535 0.13415 -0.00220 -0.09566 2 R2 -0.57160 -0.57013 -0.00010 0.00613 3 R3 0.00432 -0.00042 0.01010 0.01704 4 R4 0.00364 0.00024 0.00953 0.01833 5 R5 -0.06666 -0.13129 -0.01020 0.02170 6 R6 0.00039 0.01681 -0.01324 0.02837 7 R7 0.57709 0.60027 0.00076 0.03685 8 R8 -0.00399 -0.00038 0.00033 0.04673 9 R9 -0.00326 0.00204 -0.01063 0.05382 10 R10 -0.06642 -0.12113 -0.00039 0.05617 11 R11 -0.00324 0.00199 0.00037 0.05857 12 R12 -0.00398 -0.00030 -0.00145 0.06104 13 R13 0.06491 0.12957 -0.00085 0.06603 14 R14 0.00034 0.01419 0.00109 0.07310 15 R15 0.00365 0.00139 0.00096 0.07474 16 R16 0.00433 0.00052 -0.00107 0.07680 17 A1 0.11189 0.10609 0.00259 0.07786 18 A2 -0.02240 -0.01649 -0.00087 0.07843 19 A3 -0.01355 -0.02285 -0.00018 0.07925 20 A4 0.03845 0.00250 0.00122 0.08469 21 A5 0.00629 0.02884 -0.00053 0.08747 22 A6 -0.01302 -0.00361 0.00082 0.09558 23 A7 -0.00081 -0.03128 -0.00209 0.13137 24 A8 -0.01262 0.01703 -0.01051 0.14923 25 A9 0.01258 0.01186 0.00225 0.15417 26 A10 -0.10620 -0.10355 0.00108 0.15592 27 A11 0.03251 0.02367 0.00021 0.17757 28 A12 0.01957 0.02886 0.01784 0.30253 29 A13 -0.04225 -0.02580 0.00006 0.36030 30 A14 -0.01357 0.00375 0.00009 0.36030 31 A15 0.01916 0.00345 0.00012 0.36030 32 A16 -0.10597 -0.11656 0.00063 0.36040 33 A17 -0.01346 0.00533 -0.00001 0.36057 34 A18 -0.04234 -0.02083 0.00002 0.36058 35 A19 0.02348 0.03554 -0.00010 0.36058 36 A20 0.03405 0.02582 0.00048 0.36068 37 A21 0.02180 0.00447 0.00055 0.36368 38 A22 -0.00074 -0.02983 0.00528 0.38023 39 A23 0.01293 0.00789 0.00324 0.39128 40 A24 -0.01279 0.01850 -0.00686 0.39559 41 A25 0.11107 0.11389 0.00120 0.42238 42 A26 0.00767 0.02572 -0.01350 0.46143 43 A27 0.03905 -0.00673 0.000001000.00000 44 A28 -0.01734 -0.02760 0.000001000.00000 45 A29 -0.02429 -0.01485 0.000001000.00000 46 A30 -0.01573 -0.00601 0.000001000.00000 47 D1 0.05473 0.06184 0.000001000.00000 48 D2 0.05642 0.06974 0.000001000.00000 49 D3 0.16691 0.12879 0.000001000.00000 50 D4 0.16860 0.13668 0.000001000.00000 51 D5 -0.01608 -0.03042 0.000001000.00000 52 D6 -0.01439 -0.02252 0.000001000.00000 53 D7 0.00017 -0.00342 0.000001000.00000 54 D8 -0.00675 -0.00285 0.000001000.00000 55 D9 -0.00213 -0.00074 0.000001000.00000 56 D10 0.00210 -0.00259 0.000001000.00000 57 D11 -0.00482 -0.00201 0.000001000.00000 58 D12 -0.00020 0.00009 0.000001000.00000 59 D13 0.00658 -0.00470 0.000001000.00000 60 D14 -0.00034 -0.00413 0.000001000.00000 61 D15 0.00428 -0.00202 0.000001000.00000 62 D16 0.06480 0.05796 0.000001000.00000 63 D17 0.17583 0.14950 0.000001000.00000 64 D18 -0.00936 0.00685 0.000001000.00000 65 D19 0.05934 0.05085 0.000001000.00000 66 D20 0.17037 0.14238 0.000001000.00000 67 D21 -0.01482 -0.00026 0.000001000.00000 68 D22 0.00029 -0.00183 0.000001000.00000 69 D23 -0.00503 0.00547 0.000001000.00000 70 D24 -0.00077 0.00490 0.000001000.00000 71 D25 0.00085 -0.00704 0.000001000.00000 72 D26 -0.00447 0.00026 0.000001000.00000 73 D27 -0.00021 -0.00031 0.000001000.00000 74 D28 0.00499 -0.00965 0.000001000.00000 75 D29 -0.00033 -0.00235 0.000001000.00000 76 D30 0.00393 -0.00292 0.000001000.00000 77 D31 -0.06479 -0.05876 0.000001000.00000 78 D32 -0.06008 -0.04362 0.000001000.00000 79 D33 0.00849 -0.00316 0.000001000.00000 80 D34 0.01319 0.01198 0.000001000.00000 81 D35 -0.17471 -0.15144 0.000001000.00000 82 D36 -0.17000 -0.13630 0.000001000.00000 83 D37 -0.05549 -0.06405 0.000001000.00000 84 D38 0.01600 0.02849 0.000001000.00000 85 D39 -0.16707 -0.12473 0.000001000.00000 86 D40 -0.05703 -0.08049 0.000001000.00000 87 D41 0.01446 0.01204 0.000001000.00000 88 D42 -0.16861 -0.14117 0.000001000.00000 RFO step: Lambda0=5.056580804D-05 Lambda=-1.64300700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.07779776 RMS(Int)= 0.00351173 Iteration 2 RMS(Cart)= 0.00468602 RMS(Int)= 0.00127195 Iteration 3 RMS(Cart)= 0.00001711 RMS(Int)= 0.00127191 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61862 -0.00383 0.00000 0.00441 0.00440 2.62302 R2 4.70004 0.00587 0.00000 -0.11256 -0.11249 4.58754 R3 2.05032 0.00004 0.00000 0.00026 0.00026 2.05057 R4 2.05262 0.00028 0.00000 0.00079 0.00079 2.05340 R5 2.62646 -0.00325 0.00000 -0.00308 -0.00311 2.62335 R6 2.06160 -0.00174 0.00000 0.00073 0.00073 2.06233 R7 4.70970 0.00236 0.00000 -0.13471 -0.13478 4.57492 R8 2.05228 -0.00004 0.00000 -0.00094 -0.00094 2.05135 R9 2.05433 0.00031 0.00000 -0.00037 -0.00037 2.05396 R10 2.62286 -0.00187 0.00000 0.00028 0.00029 2.62316 R11 2.05534 0.00029 0.00000 -0.00122 -0.00122 2.05411 R12 2.05295 0.00009 0.00000 -0.00138 -0.00138 2.05157 R13 2.61587 -0.00288 0.00000 0.00561 0.00564 2.62151 R14 2.05895 -0.00071 0.00000 0.00207 0.00207 2.06102 R15 2.05325 0.00032 0.00000 0.00025 0.00025 2.05350 R16 2.05084 0.00014 0.00000 0.00004 0.00004 2.05088 A1 1.61148 0.00489 0.00000 0.06583 0.06522 1.67670 A2 2.11926 -0.00044 0.00000 0.00462 0.00392 2.12319 A3 2.08822 0.00012 0.00000 -0.00135 -0.00019 2.08803 A4 1.67342 0.00217 0.00000 0.00009 -0.00009 1.67332 A5 1.69927 -0.00676 0.00000 -0.05836 -0.05835 1.64093 A6 2.03393 0.00015 0.00000 -0.00632 -0.00683 2.02710 A7 2.13038 0.00630 0.00000 -0.00137 -0.00173 2.12864 A8 2.06064 -0.00354 0.00000 -0.00416 -0.00445 2.05618 A9 2.06032 -0.00345 0.00000 -0.00519 -0.00549 2.05482 A10 1.60948 0.00552 0.00000 0.07134 0.07085 1.68034 A11 2.11470 -0.00068 0.00000 0.00711 0.00782 2.12253 A12 2.08042 -0.00010 0.00000 0.00407 0.00563 2.08605 A13 1.75519 -0.00016 0.00000 -0.05164 -0.05197 1.70321 A14 1.73579 -0.00784 0.00000 -0.08656 -0.08687 1.64893 A15 2.00381 0.00168 0.00000 0.01598 0.01177 2.01559 A16 1.59820 0.00536 0.00000 0.07226 0.07216 1.67036 A17 1.77827 -0.00896 0.00000 -0.10866 -0.10922 1.66905 A18 1.77236 -0.00052 0.00000 -0.06330 -0.06389 1.70847 A19 2.07912 -0.00021 0.00000 0.00784 0.00930 2.08842 A20 2.10983 -0.00050 0.00000 0.00797 0.00865 2.11849 A21 1.98865 0.00248 0.00000 0.02987 0.02327 2.01192 A22 2.13461 0.00670 0.00000 -0.00141 -0.00252 2.13210 A23 2.06361 -0.00375 0.00000 -0.00924 -0.01004 2.05357 A24 2.06334 -0.00376 0.00000 -0.00455 -0.00538 2.05796 A25 1.60008 0.00471 0.00000 0.06954 0.06915 1.66923 A26 1.73793 -0.00781 0.00000 -0.08078 -0.08095 1.65698 A27 1.69272 0.00184 0.00000 -0.01621 -0.01653 1.67618 A28 2.08744 0.00004 0.00000 0.00094 0.00251 2.08995 A29 2.11583 -0.00037 0.00000 0.00490 0.00478 2.12061 A30 2.02307 0.00069 0.00000 0.00295 0.00121 2.02427 D1 1.49995 -0.00960 0.00000 -0.12452 -0.12483 1.37512 D2 -1.36777 -0.00610 0.00000 -0.07860 -0.07876 -1.44653 D3 -3.06690 -0.00405 0.00000 -0.08277 -0.08284 3.13345 D4 0.34857 -0.00055 0.00000 -0.03684 -0.03677 0.31179 D5 -0.24239 -0.00464 0.00000 -0.09519 -0.09530 -0.33770 D6 -3.11012 -0.00114 0.00000 -0.04926 -0.04924 3.12383 D7 -0.00233 -0.00008 0.00000 0.00070 0.00066 -0.00167 D8 -2.10379 -0.00008 0.00000 -0.00431 -0.00264 -2.10643 D9 2.12252 0.00051 0.00000 0.01516 0.01520 2.13772 D10 -2.13027 -0.00060 0.00000 -0.01364 -0.01430 -2.14457 D11 2.05146 -0.00060 0.00000 -0.01865 -0.01760 2.03385 D12 -0.00543 -0.00001 0.00000 0.00082 0.00024 -0.00518 D13 2.09718 0.00006 0.00000 0.00359 0.00244 2.09962 D14 -0.00428 0.00006 0.00000 -0.00142 -0.00086 -0.00514 D15 -2.06116 0.00065 0.00000 0.01805 0.01698 -2.04418 D16 -1.49798 0.00925 0.00000 0.12231 0.12257 -1.37541 D17 2.97427 0.00608 0.00000 0.13701 0.13713 3.11141 D18 0.28432 0.00337 0.00000 0.06421 0.06418 0.34850 D19 1.36979 0.00574 0.00000 0.07654 0.07669 1.44648 D20 -0.44114 0.00257 0.00000 0.09125 0.09126 -0.34989 D21 -3.13109 -0.00014 0.00000 0.01845 0.01830 -3.11280 D22 0.00051 0.00015 0.00000 -0.00179 -0.00172 -0.00120 D23 2.09876 -0.00006 0.00000 0.00830 0.00547 2.10423 D24 -2.12855 -0.00063 0.00000 -0.01854 -0.01645 -2.14499 D25 2.13466 0.00078 0.00000 0.01457 0.01327 2.14792 D26 -2.05028 0.00057 0.00000 0.02466 0.02045 -2.02983 D27 0.00560 -0.00001 0.00000 -0.00219 -0.00146 0.00413 D28 -2.09547 0.00017 0.00000 -0.00906 -0.00690 -2.10237 D29 0.00278 -0.00004 0.00000 0.00103 0.00029 0.00307 D30 2.05865 -0.00061 0.00000 -0.02582 -0.02162 2.03703 D31 1.51927 -0.00994 0.00000 -0.12860 -0.12875 1.39052 D32 -1.39634 -0.00523 0.00000 -0.04968 -0.04987 -1.44622 D33 -0.30540 -0.00265 0.00000 -0.04627 -0.04603 -0.35143 D34 3.06217 0.00206 0.00000 0.03265 0.03285 3.09502 D35 -2.94068 -0.00729 0.00000 -0.15666 -0.15683 -3.09751 D36 0.42689 -0.00258 0.00000 -0.07774 -0.07795 0.34894 D37 -1.51944 0.01031 0.00000 0.13093 0.13121 -1.38822 D38 0.26094 0.00403 0.00000 0.07819 0.07833 0.33927 D39 3.03222 0.00528 0.00000 0.10634 0.10639 3.13861 D40 1.39621 0.00561 0.00000 0.05145 0.05157 1.44779 D41 -3.10660 -0.00068 0.00000 -0.00129 -0.00131 -3.10791 D42 -0.33532 0.00058 0.00000 0.02685 0.02675 -0.30857 Item Value Threshold Converged? Maximum Force 0.010313 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 0.223406 0.001800 NO RMS Displacement 0.077790 0.001200 NO Predicted change in Energy=-1.033429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713780 -2.749409 -0.159527 2 6 0 -1.389940 -1.541115 -0.062089 3 6 0 -0.929755 -0.389152 -0.685277 4 6 0 0.772282 0.136720 0.954083 5 6 0 0.514347 -0.952490 1.775029 6 6 0 0.990560 -2.223246 1.487207 7 1 0 -1.074104 -3.645085 0.335864 8 1 0 -2.113821 -1.426497 0.746535 9 1 0 -0.302350 -0.863670 2.492399 10 1 0 1.824276 -2.343905 0.800770 11 1 0 0.784696 -3.066896 2.138136 12 1 0 0.001389 -2.901622 -0.963326 13 1 0 -1.477591 0.546255 -0.628208 14 1 0 -0.228880 -0.470953 -1.511989 15 1 0 1.606086 0.099850 0.257692 16 1 0 0.427667 1.133331 1.212211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388042 0.000000 3 C 2.427730 1.388219 0.000000 4 C 3.431946 2.919408 2.420945 0.000000 5 C 2.911996 2.710681 2.907901 1.388114 0.000000 6 C 2.427623 2.921027 3.430918 2.429260 1.387242 7 H 1.085118 2.164442 3.415357 4.253632 3.441576 8 H 2.128652 1.091336 2.127953 3.288817 2.861774 9 H 3.279938 2.857830 3.273596 2.126506 1.090643 10 H 2.743780 3.423475 3.689726 2.698833 2.145025 11 H 2.761427 3.449353 4.252213 3.415449 2.162324 12 H 1.086614 2.144529 2.693854 3.674542 3.400123 13 H 3.415329 2.164552 1.085526 2.780880 3.462601 14 H 2.693631 2.143716 1.086908 2.730038 3.404226 15 H 3.697855 3.430918 2.749328 1.086991 2.145140 16 H 4.273200 3.475658 2.785859 1.085644 2.162158 6 7 8 9 10 6 C 0.000000 7 H 2.758633 0.000000 8 H 3.289465 2.484310 0.000000 9 H 2.128490 3.603126 2.578030 0.000000 10 H 1.086663 3.210890 4.043907 3.094388 0.000000 11 H 1.085280 2.652852 3.609551 2.482212 1.841735 12 H 2.728327 1.843181 3.094145 4.023374 2.597306 13 H 4.270466 4.319672 2.487259 3.620396 4.614903 14 H 3.681405 3.768830 3.093057 4.024270 3.615557 15 H 2.699510 4.605873 4.050483 3.092638 2.512863 16 H 3.414540 5.084935 3.637133 2.481898 3.769745 11 12 13 14 15 11 H 0.000000 12 H 3.203116 0.000000 13 H 5.081875 3.766636 0.000000 14 H 4.592349 2.502441 1.837134 0.000000 15 H 3.773464 3.615906 3.239315 2.612410 0.000000 16 H 4.315868 4.603860 2.713266 3.228939 1.835173 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 1.215775 1.211083 -0.201558 2 6 0 1.360877 -0.002401 0.456517 3 6 0 1.206331 -1.216626 -0.198407 4 6 0 -1.214609 -1.212026 -0.196645 5 6 0 -1.349796 0.003140 0.460590 6 6 0 -1.211834 1.217233 -0.196209 7 1 0 1.330375 2.157328 0.317063 8 1 0 1.298130 -0.001456 1.546047 9 1 0 -1.279897 0.000628 1.548988 10 1 0 -1.307648 1.259021 -1.277833 11 1 0 -1.322453 2.161205 0.327730 12 1 0 1.289620 1.246924 -1.285067 13 1 0 1.348231 -2.162306 0.315325 14 1 0 1.290304 -1.255514 -1.281369 15 1 0 -1.322103 -1.253800 -1.277501 16 1 0 -1.365018 -2.154447 0.320891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4071568 3.3505748 2.2170223 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7563092995 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000428 0.000421 0.001536 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534242356 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0103 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 0.001070063 0.003489590 0.007056329 2 6 0.001025032 -0.003642970 -0.009894000 3 6 0.001984788 0.002028768 0.005804735 4 6 -0.006131722 -0.000160440 -0.001156570 5 6 0.011952435 0.000074145 -0.000190904 6 6 -0.007657165 0.000225302 -0.000869598 7 1 -0.000728304 0.000177732 -0.000336904 8 1 -0.003418305 -0.001390439 -0.004296954 9 1 0.003744198 0.000795250 0.003211823 10 1 -0.000284060 -0.000412443 -0.000394613 11 1 0.000044323 0.000436516 0.000452892 12 1 0.000083248 -0.000545844 0.000117292 13 1 -0.000155070 -0.000250059 0.001151789 14 1 0.000444120 0.000198236 0.000220608 15 1 -0.000623256 -0.000507203 -0.000938941 16 1 -0.001350325 -0.000516141 0.000063018 ------------------------------------------------------------------- Cartesian Forces: Max 0.011952435 RMS 0.003299456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999667 RMS 0.002234253 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 --- -0.09543 0.00596 0.01462 0.01684 0.02100 Eigenvalues --- 0.02774 0.03843 0.04901 0.05471 0.05551 Eigenvalues --- 0.05846 0.06117 0.06627 0.07085 0.07290 Eigenvalues --- 0.07895 0.07936 0.07956 0.07996 0.08785 Eigenvalues --- 0.08973 0.09062 0.13884 0.14783 0.15233 Eigenvalues --- 0.15288 0.18208 0.29913 0.36030 0.36030 Eigenvalues --- 0.36030 0.36040 0.36057 0.36058 0.36058 Eigenvalues --- 0.36068 0.36368 0.37993 0.39138 0.39566 Eigenvalues --- 0.42277 0.459961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D42 1 0.61116 -0.56657 -0.14332 0.14199 -0.14186 D20 D4 R1 D36 D3 1 0.13774 0.13765 0.13357 -0.13289 0.13257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06539 0.13357 -0.00220 -0.09543 2 R2 -0.57510 -0.56657 -0.00007 0.00596 3 R3 0.00425 -0.00042 -0.01232 0.01462 4 R4 0.00356 0.00023 -0.00282 0.01684 5 R5 -0.06610 -0.13111 0.00356 0.02100 6 R6 0.00020 0.01681 -0.00527 0.02774 7 R7 0.57606 0.61116 -0.00020 0.03843 8 R8 -0.00408 -0.00033 0.00012 0.04901 9 R9 -0.00336 0.00209 -0.00026 0.05471 10 R10 -0.06582 -0.12103 0.00364 0.05551 11 R11 -0.00336 0.00209 0.00023 0.05846 12 R12 -0.00409 -0.00021 0.00068 0.06117 13 R13 0.06518 0.12910 -0.00055 0.06627 14 R14 0.00019 0.01418 -0.00119 0.07085 15 R15 0.00356 0.00141 -0.00001 0.07290 16 R16 0.00425 0.00054 0.00017 0.07895 17 A1 0.10978 0.10262 0.00040 0.07936 18 A2 -0.02651 -0.01941 0.00045 0.07956 19 A3 -0.01245 -0.02184 -0.00003 0.07996 20 A4 0.04043 0.00314 -0.00051 0.08785 21 A5 0.00708 0.03079 -0.00220 0.08973 22 A6 -0.01210 -0.00296 -0.00057 0.09062 23 A7 -0.00042 -0.02975 -0.00238 0.13884 24 A8 -0.01206 0.01616 -0.00530 0.14783 25 A9 0.01189 0.01148 0.00126 0.15233 26 A10 -0.10598 -0.10273 0.00108 0.15288 27 A11 0.03063 0.02066 0.00014 0.18208 28 A12 0.01473 0.02443 0.00970 0.29913 29 A13 -0.04243 -0.02530 0.00000 0.36030 30 A14 -0.01175 0.00754 0.00002 0.36030 31 A15 0.01405 0.00016 -0.00003 0.36030 32 A16 -0.10572 -0.11565 0.00027 0.36040 33 A17 -0.01170 0.01031 -0.00011 0.36057 34 A18 -0.04278 -0.02000 -0.00004 0.36058 35 A19 0.01627 0.02860 0.00000 0.36058 36 A20 0.03059 0.02103 0.00007 0.36068 37 A21 0.01511 -0.00037 0.00017 0.36368 38 A22 -0.00047 -0.02801 -0.00367 0.37993 39 A23 0.01209 0.00741 0.00101 0.39138 40 A24 -0.01220 0.01696 -0.00302 0.39566 41 A25 0.10941 0.11007 0.00041 0.42277 42 A26 0.00752 0.02841 -0.00764 0.45996 43 A27 0.04057 -0.00516 0.000001000.00000 44 A28 -0.01382 -0.02461 0.000001000.00000 45 A29 -0.02633 -0.01601 0.000001000.00000 46 A30 -0.01288 -0.00435 0.000001000.00000 47 D1 0.05486 0.06673 0.000001000.00000 48 D2 0.05487 0.07180 0.000001000.00000 49 D3 0.16835 0.13257 0.000001000.00000 50 D4 0.16836 0.13765 0.000001000.00000 51 D5 -0.01581 -0.02558 0.000001000.00000 52 D6 -0.01580 -0.02051 0.000001000.00000 53 D7 0.00013 -0.00365 0.000001000.00000 54 D8 -0.00443 -0.00080 0.000001000.00000 55 D9 0.00135 -0.00021 0.000001000.00000 56 D10 -0.00147 -0.00397 0.000001000.00000 57 D11 -0.00603 -0.00112 0.000001000.00000 58 D12 -0.00026 -0.00053 0.000001000.00000 59 D13 0.00444 -0.00602 0.000001000.00000 60 D14 -0.00012 -0.00317 0.000001000.00000 61 D15 0.00565 -0.00258 0.000001000.00000 62 D16 0.06188 0.04938 0.000001000.00000 63 D17 0.17467 0.14199 0.000001000.00000 64 D18 -0.01142 0.00242 0.000001000.00000 65 D19 0.05769 0.04513 0.000001000.00000 66 D20 0.17048 0.13774 0.000001000.00000 67 D21 -0.01561 -0.00183 0.000001000.00000 68 D22 0.00020 -0.00188 0.000001000.00000 69 D23 -0.00361 0.00899 0.000001000.00000 70 D24 0.00182 0.00713 0.000001000.00000 71 D25 -0.00192 -0.00980 0.000001000.00000 72 D26 -0.00573 0.00108 0.000001000.00000 73 D27 -0.00029 -0.00079 0.000001000.00000 74 D28 0.00369 -0.01211 0.000001000.00000 75 D29 -0.00012 -0.00123 0.000001000.00000 76 D30 0.00531 -0.00310 0.000001000.00000 77 D31 -0.06206 -0.04950 0.000001000.00000 78 D32 -0.05786 -0.03907 0.000001000.00000 79 D33 0.01127 0.00157 0.000001000.00000 80 D34 0.01547 0.01201 0.000001000.00000 81 D35 -0.17438 -0.14332 0.000001000.00000 82 D36 -0.17017 -0.13289 0.000001000.00000 83 D37 -0.05551 -0.06872 0.000001000.00000 84 D38 0.01564 0.02516 0.000001000.00000 85 D39 -0.16847 -0.12979 0.000001000.00000 86 D40 -0.05569 -0.08079 0.000001000.00000 87 D41 0.01547 0.01309 0.000001000.00000 88 D42 -0.16864 -0.14186 0.000001000.00000 RFO step: Lambda0=5.046856689D-05 Lambda=-8.95026139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.07014047 RMS(Int)= 0.00270090 Iteration 2 RMS(Cart)= 0.00382330 RMS(Int)= 0.00065916 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00065914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 -0.00297 0.00000 0.00063 0.00056 2.62358 R2 4.58754 0.00077 0.00000 -0.17005 -0.17008 4.41747 R3 2.05057 -0.00006 0.00000 -0.00017 -0.00017 2.05041 R4 2.05340 0.00004 0.00000 0.00034 0.00034 2.05374 R5 2.62335 -0.00107 0.00000 -0.00334 -0.00339 2.61997 R6 2.06233 -0.00106 0.00000 0.00119 0.00119 2.06352 R7 4.57492 -0.00088 0.00000 -0.15580 -0.15578 4.41915 R8 2.05135 -0.00008 0.00000 -0.00091 -0.00091 2.05043 R9 2.05396 0.00010 0.00000 -0.00015 -0.00015 2.05381 R10 2.62316 -0.00117 0.00000 -0.00319 -0.00313 2.62002 R11 2.05411 0.00014 0.00000 -0.00052 -0.00052 2.05360 R12 2.05157 -0.00003 0.00000 -0.00125 -0.00125 2.05032 R13 2.62151 -0.00264 0.00000 0.00176 0.00182 2.62333 R14 2.06102 -0.00063 0.00000 0.00183 0.00183 2.06284 R15 2.05350 0.00008 0.00000 0.00011 0.00011 2.05361 R16 2.05088 -0.00008 0.00000 -0.00057 -0.00057 2.05031 A1 1.67670 0.00250 0.00000 0.05986 0.05844 1.73514 A2 2.12319 -0.00079 0.00000 -0.00570 -0.00726 2.11593 A3 2.08803 0.00033 0.00000 0.00022 0.00108 2.08912 A4 1.67332 0.00253 0.00000 0.02426 0.02482 1.69814 A5 1.64093 -0.00406 0.00000 -0.05167 -0.05131 1.58961 A6 2.02710 0.00010 0.00000 -0.00589 -0.00580 2.02130 A7 2.12864 0.00391 0.00000 0.00548 0.00514 2.13379 A8 2.05618 -0.00223 0.00000 -0.00614 -0.00605 2.05013 A9 2.05482 -0.00195 0.00000 -0.00394 -0.00391 2.05092 A10 1.68034 0.00262 0.00000 0.05780 0.05646 1.73680 A11 2.12253 -0.00089 0.00000 -0.00361 -0.00373 2.11880 A12 2.08605 0.00025 0.00000 0.00522 0.00644 2.09248 A13 1.70321 0.00168 0.00000 -0.01111 -0.01061 1.69260 A14 1.64893 -0.00424 0.00000 -0.06770 -0.06743 1.58149 A15 2.01559 0.00055 0.00000 0.00459 0.00350 2.01909 A16 1.67036 0.00288 0.00000 0.06095 0.05983 1.73019 A17 1.66905 -0.00480 0.00000 -0.08408 -0.08386 1.58519 A18 1.70847 0.00145 0.00000 -0.01951 -0.01920 1.68927 A19 2.08842 0.00011 0.00000 0.00607 0.00733 2.09575 A20 2.11849 -0.00077 0.00000 -0.00196 -0.00185 2.11664 A21 2.01192 0.00075 0.00000 0.01040 0.00840 2.02032 A22 2.13210 0.00403 0.00000 0.00359 0.00276 2.13486 A23 2.05357 -0.00190 0.00000 -0.00587 -0.00587 2.04770 A24 2.05796 -0.00248 0.00000 -0.00800 -0.00793 2.05003 A25 1.66923 0.00250 0.00000 0.06401 0.06283 1.73206 A26 1.65698 -0.00445 0.00000 -0.06693 -0.06666 1.59032 A27 1.67618 0.00249 0.00000 0.01415 0.01453 1.69072 A28 2.08995 0.00027 0.00000 0.00138 0.00257 2.09253 A29 2.12061 -0.00073 0.00000 -0.00433 -0.00541 2.11520 A30 2.02427 0.00023 0.00000 -0.00197 -0.00211 2.02216 D1 1.37512 -0.00567 0.00000 -0.11021 -0.11063 1.26449 D2 -1.44653 -0.00432 0.00000 -0.09299 -0.09308 -1.53961 D3 3.13345 -0.00120 0.00000 -0.04372 -0.04431 3.08914 D4 0.31179 0.00015 0.00000 -0.02649 -0.02676 0.28503 D5 -0.33770 -0.00247 0.00000 -0.08532 -0.08541 -0.42311 D6 3.12383 -0.00113 0.00000 -0.06810 -0.06786 3.05597 D7 -0.00167 -0.00002 0.00000 0.00091 0.00078 -0.00089 D8 -2.10643 0.00005 0.00000 0.00043 0.00165 -2.10478 D9 2.13772 0.00016 0.00000 0.01116 0.01230 2.15002 D10 -2.14457 -0.00017 0.00000 -0.00936 -0.01084 -2.15541 D11 2.03385 -0.00011 0.00000 -0.00983 -0.00998 2.02388 D12 -0.00518 0.00001 0.00000 0.00090 0.00068 -0.00451 D13 2.09962 0.00000 0.00000 0.00124 0.00013 2.09975 D14 -0.00514 0.00007 0.00000 0.00076 0.00100 -0.00415 D15 -2.04418 0.00018 0.00000 0.01150 0.01165 -2.03253 D16 -1.37541 0.00552 0.00000 0.11163 0.11198 -1.26344 D17 3.11141 0.00202 0.00000 0.08794 0.08838 -3.08340 D18 0.34850 0.00217 0.00000 0.06780 0.06789 0.41639 D19 1.44648 0.00413 0.00000 0.09404 0.09405 1.54053 D20 -0.34989 0.00063 0.00000 0.07035 0.07045 -0.27944 D21 -3.11280 0.00078 0.00000 0.05021 0.04996 -3.06283 D22 -0.00120 0.00008 0.00000 -0.00157 -0.00142 -0.00262 D23 2.10423 -0.00014 0.00000 0.00054 -0.00090 2.10333 D24 -2.14499 -0.00009 0.00000 -0.00945 -0.00918 -2.15417 D25 2.14792 0.00013 0.00000 0.00563 0.00585 2.15377 D26 -2.02983 -0.00009 0.00000 0.00773 0.00636 -2.02346 D27 0.00413 -0.00004 0.00000 -0.00226 -0.00191 0.00222 D28 -2.10237 0.00016 0.00000 -0.00411 -0.00288 -2.10525 D29 0.00307 -0.00007 0.00000 -0.00200 -0.00236 0.00070 D30 2.03703 -0.00001 0.00000 -0.01200 -0.01064 2.02639 D31 1.39052 -0.00589 0.00000 -0.11734 -0.11761 1.27291 D32 -1.44622 -0.00407 0.00000 -0.07728 -0.07729 -1.52350 D33 -0.35143 -0.00201 0.00000 -0.05661 -0.05663 -0.40806 D34 3.09502 -0.00020 0.00000 -0.01655 -0.01631 3.07871 D35 -3.09751 -0.00247 0.00000 -0.10163 -0.10195 3.08372 D36 0.34894 -0.00065 0.00000 -0.06157 -0.06163 0.28731 D37 -1.38822 0.00600 0.00000 0.11589 0.11625 -1.27197 D38 0.33927 0.00234 0.00000 0.07606 0.07615 0.41542 D39 3.13861 0.00159 0.00000 0.05885 0.05926 -3.08532 D40 1.44779 0.00428 0.00000 0.07610 0.07623 1.52401 D41 -3.10791 0.00062 0.00000 0.03627 0.03613 -3.07178 D42 -0.30857 -0.00013 0.00000 0.01905 0.01924 -0.28933 Item Value Threshold Converged? Maximum Force 0.006000 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.221615 0.001800 NO RMS Displacement 0.070060 0.001200 NO Predicted change in Energy=-5.388306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683017 -2.740245 -0.122595 2 6 0 -1.397134 -1.549861 -0.099948 3 6 0 -0.901065 -0.378754 -0.651857 4 6 0 0.742252 0.129258 0.932463 5 6 0 0.559042 -0.943612 1.791325 6 6 0 0.956945 -2.232666 1.464026 7 1 0 -1.065965 -3.635273 0.356533 8 1 0 -2.205072 -1.461070 0.629261 9 1 0 -0.187193 -0.832206 2.580205 10 1 0 1.744175 -2.386780 0.730892 11 1 0 0.758275 -3.067651 2.127734 12 1 0 0.074811 -2.899070 -0.885218 13 1 0 -1.447345 0.555947 -0.579545 14 1 0 -0.148552 -0.425223 -1.434649 15 1 0 1.513714 0.089466 0.168123 16 1 0 0.377210 1.119855 1.182758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388341 0.000000 3 C 2.429877 1.386426 0.000000 4 C 3.373216 2.909001 2.338512 0.000000 5 C 2.904081 2.787665 2.901743 1.386456 0.000000 6 C 2.337622 2.907564 3.371372 2.430502 1.388204 7 H 1.085028 2.160322 3.413056 4.215808 3.456055 8 H 2.125612 1.091968 2.124407 3.362706 3.042775 9 H 3.345382 3.026913 3.340876 2.122106 1.091609 10 H 2.597045 3.355377 3.597424 2.715682 2.147508 11 H 2.692304 3.451383 4.208290 3.413087 2.159724 12 H 1.086795 2.145609 2.712708 3.594470 3.349952 13 H 3.414364 2.160315 1.085043 2.694916 3.448955 14 H 2.714123 2.145971 1.086829 2.589247 3.343101 15 H 3.594080 3.351461 2.592828 1.086717 2.147890 16 H 4.210510 3.452682 2.691770 1.084981 2.159007 6 7 8 9 10 6 C 0.000000 7 H 2.699261 0.000000 8 H 3.360140 2.469637 0.000000 9 H 2.125134 3.684310 2.876366 0.000000 10 H 1.086723 3.097703 4.057563 3.093031 0.000000 11 H 1.084979 2.605226 3.688896 2.468979 1.840313 12 H 2.596382 1.839921 3.091821 4.043479 2.379292 13 H 4.211076 4.311382 2.470571 3.674095 4.534611 14 H 3.590444 3.788719 3.092244 4.035614 3.481335 15 H 2.716920 4.534746 4.055389 3.092039 2.549827 16 H 3.413883 5.037523 3.692656 2.466161 3.790681 11 12 13 14 15 11 H 0.000000 12 H 3.094095 0.000000 13 H 5.032354 3.787815 0.000000 14 H 4.527178 2.543951 1.838684 0.000000 15 H 3.791854 3.480132 3.089415 2.365780 0.000000 16 H 4.309686 4.529870 2.598597 3.084560 1.839246 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 1.172752 1.210658 -0.192445 2 6 0 1.395757 -0.005877 0.438272 3 6 0 1.162001 -1.219194 -0.190534 4 6 0 -1.176493 -1.210010 -0.190918 5 6 0 -1.391886 0.004760 0.441694 6 6 0 -1.164847 1.220462 -0.188886 7 1 0 1.315291 2.150283 0.331075 8 1 0 1.450012 -0.005220 1.528890 9 1 0 -1.426341 0.002365 1.532757 10 1 0 -1.187464 1.280443 -1.273717 11 1 0 -1.289904 2.159664 0.339735 12 1 0 1.191780 1.265970 -1.277664 13 1 0 1.290056 -2.161025 0.332797 14 1 0 1.173573 -1.277914 -1.275714 15 1 0 -1.192191 -1.269379 -1.275899 16 1 0 -1.308517 -2.149979 0.334641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4232671 3.4376622 2.2458913 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8606808437 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000196 0.000535 0.000978 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539765745 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0102 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 0.003109013 0.001462626 0.005540323 2 6 -0.000663233 -0.001762884 -0.004535735 3 6 0.003300170 0.002646614 0.004805167 4 6 -0.006044616 -0.000194390 -0.003442340 5 6 0.005145785 -0.000028582 0.000062755 6 6 -0.006431812 -0.001592120 -0.003014703 7 1 -0.001324943 -0.000401234 -0.001259490 8 1 -0.001253093 -0.000720027 -0.002824382 9 1 0.003153749 0.000529728 0.001773017 10 1 0.000633538 0.000045097 0.001045366 11 1 0.001505771 0.000403686 0.001360181 12 1 -0.000725695 -0.000524259 -0.000273406 13 1 -0.001599407 -0.000564743 -0.001264522 14 1 -0.001014166 -0.000099904 -0.000568657 15 1 0.000787637 0.000350487 0.001134266 16 1 0.001421301 0.000449906 0.001462160 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431812 RMS 0.002420943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998490 RMS 0.001274078 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 --- -0.09549 0.00589 0.01312 0.01576 0.02079 Eigenvalues --- 0.02738 0.03930 0.05049 0.05291 0.05800 Eigenvalues --- 0.05957 0.06105 0.06464 0.06796 0.06948 Eigenvalues --- 0.08074 0.08102 0.08150 0.08178 0.08725 Eigenvalues --- 0.09104 0.09213 0.14429 0.15003 0.15124 Eigenvalues --- 0.15201 0.18685 0.29722 0.36030 0.36030 Eigenvalues --- 0.36030 0.36041 0.36057 0.36058 0.36058 Eigenvalues --- 0.36068 0.36368 0.37973 0.39120 0.39540 Eigenvalues --- 0.42303 0.459961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D35 D17 1 0.61412 -0.56964 -0.14090 -0.14071 0.13937 D4 D20 R1 D3 D36 1 0.13634 0.13570 0.13333 0.13175 -0.13103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06529 0.13333 -0.00035 -0.09549 2 R2 -0.57740 -0.56964 -0.00001 0.00589 3 R3 0.00416 -0.00037 -0.00722 0.01312 4 R4 0.00345 0.00020 -0.00089 0.01576 5 R5 -0.06530 -0.13058 0.00121 0.02079 6 R6 -0.00002 0.01679 -0.00191 0.02738 7 R7 0.57755 0.61412 -0.00007 0.03930 8 R8 -0.00418 -0.00027 -0.00004 0.05049 9 R9 -0.00347 0.00204 -0.00017 0.05291 10 R10 -0.06505 -0.12056 0.00138 0.05800 11 R11 -0.00347 0.00205 -0.00004 0.05957 12 R12 -0.00418 -0.00016 0.00070 0.06105 13 R13 0.06521 0.12890 -0.00083 0.06464 14 R14 -0.00002 0.01415 0.00163 0.06796 15 R15 0.00345 0.00138 0.00006 0.06948 16 R16 0.00416 0.00059 0.00051 0.08074 17 A1 0.10738 0.10298 0.00043 0.08102 18 A2 -0.03301 -0.02400 0.00044 0.08150 19 A3 -0.01270 -0.02208 0.00003 0.08178 20 A4 0.04338 0.00482 0.00017 0.08725 21 A5 0.00861 0.02981 -0.00087 0.09104 22 A6 -0.01233 -0.00397 -0.00119 0.09213 23 A7 0.00008 -0.02819 -0.00349 0.14429 24 A8 -0.01116 0.01560 0.00203 0.15003 25 A9 0.01117 0.01051 0.00054 0.15124 26 A10 -0.10790 -0.09978 0.00194 0.15201 27 A11 0.03225 0.02053 0.00020 0.18685 28 A12 0.01190 0.02248 0.00591 0.29722 29 A13 -0.04271 -0.02667 -0.00003 0.36030 30 A14 -0.00786 0.00810 0.00010 0.36030 31 A15 0.01161 -0.00092 -0.00011 0.36030 32 A16 -0.10758 -0.11240 -0.00053 0.36041 33 A17 -0.00773 0.01105 0.00019 0.36057 34 A18 -0.04297 -0.02153 0.00000 0.36058 35 A19 0.01176 0.02503 -0.00001 0.36058 36 A20 0.03123 0.01998 0.00031 0.36068 37 A21 0.01146 -0.00214 0.00000 0.36368 38 A22 -0.00004 -0.02629 -0.00341 0.37973 39 A23 0.01124 0.00628 0.00158 0.39120 40 A24 -0.01115 0.01601 -0.00157 0.39540 41 A25 0.10723 0.11023 0.00015 0.42303 42 A26 0.00861 0.02737 -0.00192 0.45996 43 A27 0.04327 -0.00308 0.000001000.00000 44 A28 -0.01256 -0.02353 0.000001000.00000 45 A29 -0.03167 -0.01968 0.000001000.00000 46 A30 -0.01191 -0.00445 0.000001000.00000 47 D1 0.05673 0.06483 0.000001000.00000 48 D2 0.05437 0.06943 0.000001000.00000 49 D3 0.17047 0.13175 0.000001000.00000 50 D4 0.16812 0.13634 0.000001000.00000 51 D5 -0.01417 -0.02616 0.000001000.00000 52 D6 -0.01653 -0.02156 0.000001000.00000 53 D7 0.00008 -0.00377 0.000001000.00000 54 D8 -0.00155 0.00166 0.000001000.00000 55 D9 0.00574 0.00247 0.000001000.00000 56 D10 -0.00588 -0.00709 0.000001000.00000 57 D11 -0.00751 -0.00166 0.000001000.00000 58 D12 -0.00022 -0.00085 0.000001000.00000 59 D13 0.00165 -0.00801 0.000001000.00000 60 D14 0.00002 -0.00257 0.000001000.00000 61 D15 0.00730 -0.00176 0.000001000.00000 62 D16 0.05604 0.04657 0.000001000.00000 63 D17 0.16998 0.13937 0.000001000.00000 64 D18 -0.01482 0.00178 0.000001000.00000 65 D19 0.05432 0.04290 0.000001000.00000 66 D20 0.16826 0.13570 0.000001000.00000 67 D21 -0.01654 -0.00189 0.000001000.00000 68 D22 0.00014 -0.00205 0.000001000.00000 69 D23 -0.00144 0.01302 0.000001000.00000 70 D24 0.00586 0.01080 0.000001000.00000 71 D25 -0.00601 -0.01384 0.000001000.00000 72 D26 -0.00759 0.00124 0.000001000.00000 73 D27 -0.00029 -0.00098 0.000001000.00000 74 D28 0.00155 -0.01553 0.000001000.00000 75 D29 -0.00003 -0.00046 0.000001000.00000 76 D30 0.00728 -0.00268 0.000001000.00000 77 D31 -0.05623 -0.04620 0.000001000.00000 78 D32 -0.05429 -0.03651 0.000001000.00000 79 D33 0.01482 0.00263 0.000001000.00000 80 D34 0.01676 0.01232 0.000001000.00000 81 D35 -0.16998 -0.14071 0.000001000.00000 82 D36 -0.16805 -0.13103 0.000001000.00000 83 D37 -0.05723 -0.06617 0.000001000.00000 84 D38 0.01410 0.02649 0.000001000.00000 85 D39 -0.17078 -0.12938 0.000001000.00000 86 D40 -0.05498 -0.07769 0.000001000.00000 87 D41 0.01635 0.01496 0.000001000.00000 88 D42 -0.16854 -0.14090 0.000001000.00000 RFO step: Lambda0=1.305991569D-06 Lambda=-3.73356330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05367453 RMS(Int)= 0.00203851 Iteration 2 RMS(Cart)= 0.00265723 RMS(Int)= 0.00060452 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00060452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.00005 0.00000 0.00404 0.00400 2.62758 R2 4.41747 -0.00015 0.00000 -0.16437 -0.16437 4.25309 R3 2.05041 0.00024 0.00000 0.00123 0.00123 2.05164 R4 2.05374 -0.00024 0.00000 -0.00088 -0.00088 2.05287 R5 2.61997 0.00077 0.00000 0.00519 0.00514 2.62511 R6 2.06352 -0.00102 0.00000 0.00043 0.00043 2.06395 R7 4.41915 0.00052 0.00000 -0.15188 -0.15188 4.26727 R8 2.05043 0.00023 0.00000 0.00075 0.00075 2.05119 R9 2.05381 -0.00029 0.00000 -0.00153 -0.00153 2.05228 R10 2.62002 0.00062 0.00000 0.00452 0.00456 2.62459 R11 2.05360 -0.00025 0.00000 -0.00160 -0.00160 2.05200 R12 2.05032 0.00027 0.00000 0.00063 0.00063 2.05095 R13 2.62333 -0.00010 0.00000 0.00367 0.00372 2.62704 R14 2.06284 -0.00082 0.00000 0.00060 0.00060 2.06344 R15 2.05361 -0.00025 0.00000 -0.00112 -0.00112 2.05249 R16 2.05031 0.00025 0.00000 0.00100 0.00100 2.05132 A1 1.73514 0.00124 0.00000 0.04923 0.04805 1.78319 A2 2.11593 -0.00070 0.00000 -0.01024 -0.01236 2.10357 A3 2.08912 0.00006 0.00000 -0.00280 -0.00282 2.08630 A4 1.69814 0.00218 0.00000 0.04051 0.04099 1.73913 A5 1.58961 -0.00162 0.00000 -0.02689 -0.02644 1.56318 A6 2.02130 -0.00003 0.00000 -0.01043 -0.01059 2.01071 A7 2.13379 0.00197 0.00000 0.00313 0.00273 2.13652 A8 2.05013 -0.00101 0.00000 -0.00316 -0.00300 2.04713 A9 2.05092 -0.00102 0.00000 -0.00183 -0.00170 2.04922 A10 1.73680 0.00092 0.00000 0.04605 0.04482 1.78162 A11 2.11880 -0.00080 0.00000 -0.00833 -0.00969 2.10911 A12 2.09248 -0.00004 0.00000 -0.00216 -0.00188 2.09060 A13 1.69260 0.00252 0.00000 0.02912 0.02958 1.72218 A14 1.58149 -0.00139 0.00000 -0.03218 -0.03169 1.54980 A15 2.01909 0.00012 0.00000 -0.00531 -0.00529 2.01379 A16 1.73019 0.00115 0.00000 0.05003 0.04892 1.77911 A17 1.58519 -0.00137 0.00000 -0.04027 -0.03979 1.54540 A18 1.68927 0.00247 0.00000 0.02490 0.02515 1.71443 A19 2.09575 -0.00021 0.00000 -0.00294 -0.00252 2.09323 A20 2.11664 -0.00067 0.00000 -0.00548 -0.00672 2.10993 A21 2.02032 0.00010 0.00000 -0.00435 -0.00425 2.01606 A22 2.13486 0.00207 0.00000 0.00094 0.00037 2.13523 A23 2.04770 -0.00088 0.00000 -0.00112 -0.00095 2.04676 A24 2.05003 -0.00121 0.00000 -0.00441 -0.00420 2.04583 A25 1.73206 0.00116 0.00000 0.05167 0.05061 1.78266 A26 1.59032 -0.00151 0.00000 -0.03344 -0.03297 1.55735 A27 1.69072 0.00244 0.00000 0.03822 0.03851 1.72923 A28 2.09253 -0.00004 0.00000 -0.00333 -0.00322 2.08931 A29 2.11520 -0.00068 0.00000 -0.00804 -0.01005 2.10515 A30 2.02216 -0.00002 0.00000 -0.00925 -0.00924 2.01291 D1 1.26449 -0.00282 0.00000 -0.09448 -0.09472 1.16978 D2 -1.53961 -0.00240 0.00000 -0.08779 -0.08777 -1.62738 D3 3.08914 0.00043 0.00000 -0.01567 -0.01636 3.07277 D4 0.28503 0.00085 0.00000 -0.00898 -0.00942 0.27561 D5 -0.42311 -0.00167 0.00000 -0.09146 -0.09138 -0.51449 D6 3.05597 -0.00125 0.00000 -0.08478 -0.08443 2.97154 D7 -0.00089 -0.00001 0.00000 0.00102 0.00089 0.00000 D8 -2.10478 0.00019 0.00000 0.00498 0.00568 -2.09911 D9 2.15002 0.00023 0.00000 0.01603 0.01747 2.16749 D10 -2.15541 -0.00022 0.00000 -0.01269 -0.01424 -2.16965 D11 2.02388 -0.00002 0.00000 -0.00873 -0.00945 2.01443 D12 -0.00451 0.00003 0.00000 0.00233 0.00234 -0.00216 D13 2.09975 -0.00013 0.00000 -0.00145 -0.00226 2.09749 D14 -0.00415 0.00007 0.00000 0.00251 0.00253 -0.00162 D15 -2.03253 0.00012 0.00000 0.01356 0.01432 -2.01821 D16 -1.26344 0.00294 0.00000 0.09598 0.09618 -1.16726 D17 -3.08340 -0.00048 0.00000 0.03232 0.03287 -3.05053 D18 0.41639 0.00185 0.00000 0.08510 0.08504 0.50143 D19 1.54053 0.00253 0.00000 0.08906 0.08899 1.62951 D20 -0.27944 -0.00090 0.00000 0.02540 0.02568 -0.25376 D21 -3.06283 0.00143 0.00000 0.07817 0.07785 -2.98498 D22 -0.00262 0.00009 0.00000 -0.00081 -0.00069 -0.00332 D23 2.10333 -0.00026 0.00000 -0.00607 -0.00668 2.09665 D24 -2.15417 -0.00017 0.00000 -0.01423 -0.01525 -2.16942 D25 2.15377 0.00020 0.00000 0.01057 0.01173 2.16550 D26 -2.02346 -0.00015 0.00000 0.00531 0.00574 -2.01772 D27 0.00222 -0.00006 0.00000 -0.00285 -0.00283 -0.00061 D28 -2.10525 0.00031 0.00000 0.00273 0.00341 -2.10184 D29 0.00070 -0.00004 0.00000 -0.00252 -0.00258 -0.00188 D30 2.02639 0.00005 0.00000 -0.01068 -0.01115 2.01524 D31 1.27291 -0.00300 0.00000 -0.09909 -0.09927 1.17364 D32 -1.52350 -0.00267 0.00000 -0.08307 -0.08304 -1.60654 D33 -0.40806 -0.00203 0.00000 -0.08105 -0.08099 -0.48905 D34 3.07871 -0.00170 0.00000 -0.06503 -0.06476 3.01395 D35 3.08372 0.00055 0.00000 -0.03739 -0.03779 3.04593 D36 0.28731 0.00088 0.00000 -0.02137 -0.02156 0.26574 D37 -1.27197 0.00294 0.00000 0.09807 0.09825 -1.17372 D38 0.41542 0.00186 0.00000 0.08886 0.08876 0.50418 D39 -3.08532 -0.00057 0.00000 0.02001 0.02055 -3.06477 D40 1.52401 0.00267 0.00000 0.08264 0.08264 1.60665 D41 -3.07178 0.00159 0.00000 0.07343 0.07314 -2.99864 D42 -0.28933 -0.00084 0.00000 0.00458 0.00493 -0.28440 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.208091 0.001800 NO RMS Displacement 0.053479 0.001200 NO Predicted change in Energy=-2.231357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656530 -2.732166 -0.086443 2 6 0 -1.397314 -1.556262 -0.129532 3 6 0 -0.876564 -0.365722 -0.620619 4 6 0 0.709469 0.123502 0.910512 5 6 0 0.591510 -0.939882 1.796098 6 6 0 0.921709 -2.242934 1.441692 7 1 0 -1.071896 -3.629461 0.361920 8 1 0 -2.273105 -1.492011 0.519891 9 1 0 -0.077076 -0.808575 2.649356 10 1 0 1.684474 -2.419141 0.688819 11 1 0 0.752032 -3.063439 2.131847 12 1 0 0.122400 -2.901748 -0.824428 13 1 0 -1.447201 0.555966 -0.565431 14 1 0 -0.102195 -0.388953 -1.381704 15 1 0 1.448555 0.087378 0.115804 16 1 0 0.362814 1.115563 1.181728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390456 0.000000 3 C 2.435942 1.389147 0.000000 4 C 3.318842 2.888223 2.258141 0.000000 5 C 2.883373 2.836088 2.885380 1.388871 0.000000 6 C 2.250640 2.884117 3.318258 2.434588 1.390172 7 H 1.085679 2.155361 3.414020 4.190340 3.472408 8 H 2.125780 1.092194 2.125939 3.414413 3.184269 9 H 3.394196 3.166115 3.395296 2.123912 1.091925 10 H 2.485823 3.303283 3.534130 2.732183 2.146822 11 H 2.648508 3.464838 4.184025 3.413219 2.155919 12 H 1.086329 2.145401 2.733294 3.536496 3.306983 13 H 3.415612 2.157314 1.085441 2.648897 3.459873 14 H 2.734161 2.146597 1.086019 2.485087 3.298965 15 H 3.524501 3.295559 2.480685 1.085870 2.147831 16 H 4.177599 3.457760 2.641727 1.085316 2.157454 6 7 8 9 10 6 C 0.000000 7 H 2.657598 0.000000 8 H 3.408877 2.456939 0.000000 9 H 2.124479 3.765558 3.134367 0.000000 10 H 1.086130 3.028088 4.068236 3.088801 0.000000 11 H 1.085510 2.603792 3.770841 2.457569 1.834911 12 H 2.491632 1.833939 3.087555 4.060584 2.227757 13 H 4.180206 4.303329 2.460539 3.751543 4.497977 14 H 3.529474 3.805449 3.089604 4.052920 3.406012 15 H 2.732380 4.497570 4.063067 3.090173 2.581984 16 H 3.414593 5.024514 3.766371 2.459623 3.805770 11 12 13 14 15 11 H 0.000000 12 H 3.026903 0.000000 13 H 5.021158 3.806116 0.000000 14 H 4.497512 2.583629 1.835270 0.000000 15 H 3.804894 3.402587 3.011488 2.207770 0.000000 16 H 4.303287 4.496804 2.577182 3.008485 1.836353 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 1.126712 1.215640 -0.182978 2 6 0 1.417982 -0.003039 0.419809 3 6 0 1.124557 -1.220301 -0.181777 4 6 0 -1.133576 -1.214547 -0.183209 5 6 0 -1.418099 0.002594 0.422248 6 6 0 -1.123923 1.220021 -0.181002 7 1 0 1.310881 2.148233 0.341474 8 1 0 1.578164 -0.001763 1.500192 9 1 0 -1.556196 0.002408 1.505405 10 1 0 -1.110124 1.294458 -1.264490 11 1 0 -1.292901 2.153544 0.346553 12 1 0 1.117624 1.288385 -1.266831 13 1 0 1.285532 -2.155019 0.346022 14 1 0 1.102251 -1.295198 -1.264981 15 1 0 -1.105505 -1.287522 -1.266260 16 1 0 -1.291645 -2.149742 0.344367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4376791 3.5279354 2.2716600 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8715059216 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 0.000411 -0.000998 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542136656 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0102 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 0.002531762 0.000427821 0.003288758 2 6 -0.001902088 0.000088939 -0.002665580 3 6 0.001762042 0.000715666 0.003440150 4 6 -0.004299641 -0.000866243 -0.002183269 5 6 0.001966959 0.001220021 0.000759582 6 6 -0.004053699 -0.001963681 -0.002780759 7 1 -0.001074833 -0.000492939 -0.001268829 8 1 0.000487278 -0.000010016 -0.000919416 9 1 0.001572010 0.000269353 0.000187150 10 1 0.001505369 0.000364867 0.001538393 11 1 0.001653396 0.000282672 0.001252559 12 1 -0.001067735 -0.000437780 -0.000901995 13 1 -0.001668032 -0.000555945 -0.001900082 14 1 -0.001463551 -0.000369941 -0.001344761 15 1 0.001891159 0.000670404 0.001855195 16 1 0.002159603 0.000656802 0.001642903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299641 RMS 0.001741441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557636 RMS 0.000867518 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 --- -0.09584 0.00588 0.01195 0.01480 0.02061 Eigenvalues --- 0.02712 0.03989 0.05046 0.05124 0.05975 Eigenvalues --- 0.06127 0.06255 0.06387 0.06569 0.06632 Eigenvalues --- 0.07971 0.08125 0.08233 0.08326 0.08746 Eigenvalues --- 0.09324 0.09625 0.14630 0.15057 0.15144 Eigenvalues --- 0.15625 0.19095 0.29499 0.36030 0.36030 Eigenvalues --- 0.36030 0.36040 0.36057 0.36058 0.36058 Eigenvalues --- 0.36068 0.36368 0.37941 0.39089 0.39505 Eigenvalues --- 0.42325 0.459871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D42 D17 1 0.60820 -0.58065 -0.14054 -0.13876 0.13863 D20 D4 R1 D36 R5 1 0.13488 0.13334 0.13330 -0.13022 -0.12999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06493 0.13330 0.00118 -0.09584 2 R2 -0.57833 -0.58065 0.00002 0.00588 3 R3 0.00413 -0.00027 -0.00296 0.01195 4 R4 0.00342 0.00017 -0.00024 0.01480 5 R5 -0.06467 -0.12999 0.00039 0.02061 6 R6 -0.00011 0.01679 -0.00060 0.02712 7 R7 0.58027 0.60820 -0.00006 0.03989 8 R8 -0.00421 -0.00020 -0.00025 0.05046 9 R9 -0.00351 0.00198 0.00004 0.05124 10 R10 -0.06447 -0.12002 0.00443 0.05975 11 R11 -0.00351 0.00198 0.00145 0.06127 12 R12 -0.00422 -0.00009 -0.00010 0.06255 13 R13 0.06484 0.12888 -0.00144 0.06387 14 R14 -0.00011 0.01415 0.00054 0.06569 15 R15 0.00342 0.00134 0.00007 0.06632 16 R16 0.00413 0.00068 -0.00005 0.07971 17 A1 0.10629 0.10560 -0.00169 0.08125 18 A2 -0.04083 -0.03050 0.00037 0.08233 19 A3 -0.01512 -0.02432 0.00009 0.08326 20 A4 0.04543 0.00810 0.00010 0.08746 21 A5 0.00932 0.02799 0.00033 0.09324 22 A6 -0.01435 -0.00709 0.00032 0.09625 23 A7 0.00027 -0.02678 -0.00256 0.14630 24 A8 -0.01025 0.01515 0.00006 0.15057 25 A9 0.01038 0.00949 0.00075 0.15144 26 A10 -0.10893 -0.09515 -0.00109 0.15625 27 A11 0.03845 0.02329 0.00015 0.19095 28 A12 0.01296 0.02348 0.00305 0.29499 29 A13 -0.04416 -0.02688 0.00001 0.36030 30 A14 -0.00607 0.00693 0.00001 0.36030 31 A15 0.01274 0.00019 -0.00001 0.36030 32 A16 -0.10872 -0.10762 -0.00031 0.36040 33 A17 -0.00587 0.00943 0.00028 0.36057 34 A18 -0.04409 -0.02198 0.00003 0.36058 35 A19 0.01215 0.02543 -0.00001 0.36058 36 A20 0.03714 0.02283 0.00047 0.36068 37 A21 0.01204 -0.00109 -0.00002 0.36368 38 A22 0.00012 -0.02498 -0.00185 0.37941 39 A23 0.01037 0.00517 0.00213 0.39089 40 A24 -0.01011 0.01541 -0.00116 0.39505 41 A25 0.10614 0.11284 0.00063 0.42325 42 A26 0.00932 0.02547 -0.00065 0.45987 43 A27 0.04518 0.00045 0.000001000.00000 44 A28 -0.01445 -0.02542 0.000001000.00000 45 A29 -0.03932 -0.02604 0.000001000.00000 46 A30 -0.01351 -0.00706 0.000001000.00000 47 D1 0.05691 0.05797 0.000001000.00000 48 D2 0.05367 0.06275 0.000001000.00000 49 D3 0.16976 0.12856 0.000001000.00000 50 D4 0.16652 0.13334 0.000001000.00000 51 D5 -0.01308 -0.03112 0.000001000.00000 52 D6 -0.01633 -0.02634 0.000001000.00000 53 D7 0.00001 -0.00387 0.000001000.00000 54 D8 0.00095 0.00372 0.000001000.00000 55 D9 0.01029 0.00651 0.000001000.00000 56 D10 -0.01045 -0.01119 0.000001000.00000 57 D11 -0.00951 -0.00359 0.000001000.00000 58 D12 -0.00017 -0.00081 0.000001000.00000 59 D13 -0.00088 -0.00974 0.000001000.00000 60 D14 0.00006 -0.00215 0.000001000.00000 61 D15 0.00940 0.00064 0.000001000.00000 62 D16 0.05181 0.04881 0.000001000.00000 63 D17 0.16629 0.13863 0.000001000.00000 64 D18 -0.01678 0.00666 0.000001000.00000 65 D19 0.05122 0.04507 0.000001000.00000 66 D20 0.16570 0.13488 0.000001000.00000 67 D21 -0.01737 0.00292 0.000001000.00000 68 D22 0.00008 -0.00228 0.000001000.00000 69 D23 0.00096 0.01585 0.000001000.00000 70 D24 0.01046 0.01525 0.000001000.00000 71 D25 -0.01062 -0.01844 0.000001000.00000 72 D26 -0.00973 -0.00031 0.000001000.00000 73 D27 -0.00023 -0.00091 0.000001000.00000 74 D28 -0.00087 -0.01848 0.000001000.00000 75 D29 0.00001 -0.00035 0.000001000.00000 76 D30 0.00951 -0.00095 0.000001000.00000 77 D31 -0.05191 -0.04822 0.000001000.00000 78 D32 -0.05113 -0.03790 0.000001000.00000 79 D33 0.01679 -0.00181 0.000001000.00000 80 D34 0.01758 0.00851 0.000001000.00000 81 D35 -0.16647 -0.14054 0.000001000.00000 82 D36 -0.16569 -0.13022 0.000001000.00000 83 D37 -0.05727 -0.05851 0.000001000.00000 84 D38 0.01312 0.03197 0.000001000.00000 85 D39 -0.17026 -0.12646 0.000001000.00000 86 D40 -0.05407 -0.07081 0.000001000.00000 87 D41 0.01632 0.01966 0.000001000.00000 88 D42 -0.16706 -0.13876 0.000001000.00000 RFO step: Lambda0=1.464132955D-05 Lambda=-1.23194714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01803085 RMS(Int)= 0.00051469 Iteration 2 RMS(Cart)= 0.00044959 RMS(Int)= 0.00034655 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62758 0.00098 0.00000 0.00193 0.00193 2.62951 R2 4.25309 0.00080 0.00000 -0.05725 -0.05724 4.19586 R3 2.05164 0.00029 0.00000 0.00141 0.00141 2.05305 R4 2.05287 -0.00008 0.00000 -0.00033 -0.00033 2.05254 R5 2.62511 -0.00016 0.00000 0.00473 0.00472 2.62983 R6 2.06395 -0.00094 0.00000 -0.00073 -0.00073 2.06322 R7 4.26727 0.00256 0.00000 -0.06845 -0.06846 4.19881 R8 2.05119 0.00031 0.00000 0.00135 0.00135 2.05254 R9 2.05228 -0.00009 0.00000 -0.00052 -0.00052 2.05176 R10 2.62459 -0.00004 0.00000 0.00468 0.00468 2.62927 R11 2.05200 -0.00009 0.00000 -0.00050 -0.00050 2.05150 R12 2.05095 0.00032 0.00000 0.00136 0.00136 2.05231 R13 2.62704 0.00104 0.00000 0.00210 0.00211 2.62915 R14 2.06344 -0.00078 0.00000 -0.00061 -0.00061 2.06282 R15 2.05249 -0.00007 0.00000 -0.00029 -0.00029 2.05220 R16 2.05132 0.00032 0.00000 0.00145 0.00145 2.05276 A1 1.78319 0.00038 0.00000 0.01763 0.01749 1.80068 A2 2.10357 -0.00046 0.00000 -0.00896 -0.00965 2.09392 A3 2.08630 -0.00027 0.00000 -0.00563 -0.00609 2.08021 A4 1.73913 0.00117 0.00000 0.02625 0.02638 1.76551 A5 1.56318 0.00039 0.00000 0.01214 0.01224 1.57541 A6 2.01071 -0.00009 0.00000 -0.00964 -0.01023 2.00048 A7 2.13652 0.00073 0.00000 -0.00160 -0.00170 2.13482 A8 2.04713 -0.00024 0.00000 0.00007 0.00009 2.04722 A9 2.04922 -0.00052 0.00000 -0.00082 -0.00079 2.04844 A10 1.78162 0.00003 0.00000 0.01864 0.01849 1.80012 A11 2.10911 -0.00065 0.00000 -0.01051 -0.01159 2.09751 A12 2.09060 -0.00034 0.00000 -0.00849 -0.00919 2.08140 A13 1.72218 0.00192 0.00000 0.03565 0.03583 1.75801 A14 1.54980 0.00073 0.00000 0.01652 0.01667 1.56647 A15 2.01379 -0.00004 0.00000 -0.00911 -0.01013 2.00366 A16 1.77911 0.00000 0.00000 0.02019 0.02006 1.79918 A17 1.54540 0.00110 0.00000 0.01860 0.01879 1.56419 A18 1.71443 0.00207 0.00000 0.03705 0.03718 1.75161 A19 2.09323 -0.00051 0.00000 -0.01038 -0.01121 2.08202 A20 2.10993 -0.00059 0.00000 -0.00866 -0.00990 2.10003 A21 2.01606 -0.00008 0.00000 -0.00993 -0.01111 2.00495 A22 2.13523 0.00085 0.00000 -0.00256 -0.00265 2.13258 A23 2.04676 -0.00046 0.00000 0.00102 0.00106 2.04782 A24 2.04583 -0.00031 0.00000 0.00118 0.00122 2.04705 A25 1.78266 0.00015 0.00000 0.01726 0.01714 1.79981 A26 1.55735 0.00080 0.00000 0.01517 0.01529 1.57264 A27 1.72923 0.00154 0.00000 0.03022 0.03032 1.75955 A28 2.08931 -0.00040 0.00000 -0.00763 -0.00820 2.08111 A29 2.10515 -0.00048 0.00000 -0.00804 -0.00888 2.09627 A30 2.01291 -0.00013 0.00000 -0.01033 -0.01112 2.00180 D1 1.16978 -0.00063 0.00000 -0.03759 -0.03761 1.13217 D2 -1.62738 -0.00042 0.00000 -0.02968 -0.02965 -1.65704 D3 3.07277 0.00088 0.00000 0.00336 0.00313 3.07590 D4 0.27561 0.00109 0.00000 0.01127 0.01108 0.28669 D5 -0.51449 -0.00123 0.00000 -0.06085 -0.06071 -0.57521 D6 2.97154 -0.00103 0.00000 -0.05294 -0.05276 2.91878 D7 0.00000 -0.00002 0.00000 0.00103 0.00101 0.00101 D8 -2.09911 0.00018 0.00000 0.00332 0.00343 -2.09567 D9 2.16749 0.00008 0.00000 0.00935 0.00950 2.17699 D10 -2.16965 -0.00009 0.00000 -0.00540 -0.00557 -2.17522 D11 2.01443 0.00011 0.00000 -0.00311 -0.00315 2.01128 D12 -0.00216 0.00001 0.00000 0.00293 0.00292 0.00076 D13 2.09749 -0.00016 0.00000 0.00025 0.00014 2.09763 D14 -0.00162 0.00005 0.00000 0.00254 0.00256 0.00095 D15 -2.01821 -0.00005 0.00000 0.00858 0.00863 -2.00957 D16 -1.16726 0.00077 0.00000 0.03646 0.03649 -1.13077 D17 -3.05053 -0.00135 0.00000 -0.01625 -0.01592 -3.06645 D18 0.50143 0.00156 0.00000 0.06481 0.06459 0.56602 D19 1.62951 0.00062 0.00000 0.02870 0.02869 1.65820 D20 -0.25376 -0.00150 0.00000 -0.02401 -0.02372 -0.27747 D21 -2.98498 0.00141 0.00000 0.05706 0.05679 -2.92819 D22 -0.00332 0.00007 0.00000 -0.00002 -0.00001 -0.00333 D23 2.09665 -0.00020 0.00000 -0.00450 -0.00470 2.09195 D24 -2.16942 -0.00004 0.00000 -0.01026 -0.01049 -2.17991 D25 2.16550 0.00007 0.00000 0.00777 0.00800 2.17350 D26 -2.01772 -0.00020 0.00000 0.00330 0.00332 -2.01440 D27 -0.00061 -0.00003 0.00000 -0.00247 -0.00247 -0.00308 D28 -2.10184 0.00024 0.00000 0.00294 0.00315 -2.09869 D29 -0.00188 -0.00003 0.00000 -0.00153 -0.00154 -0.00341 D30 2.01524 0.00014 0.00000 -0.00730 -0.00732 2.00791 D31 1.17364 -0.00070 0.00000 -0.03653 -0.03658 1.13706 D32 -1.60654 -0.00086 0.00000 -0.03570 -0.03571 -1.64225 D33 -0.48905 -0.00187 0.00000 -0.06787 -0.06761 -0.55666 D34 3.01395 -0.00202 0.00000 -0.06704 -0.06673 2.94721 D35 3.04593 0.00161 0.00000 0.01966 0.01932 3.06525 D36 0.26574 0.00146 0.00000 0.02049 0.02019 0.28593 D37 -1.17372 0.00060 0.00000 0.03743 0.03746 -1.13626 D38 0.50418 0.00153 0.00000 0.06358 0.06340 0.56758 D39 -3.06477 -0.00120 0.00000 -0.00853 -0.00828 -3.07305 D40 1.60665 0.00073 0.00000 0.03657 0.03656 1.64321 D41 -2.99864 0.00165 0.00000 0.06272 0.06250 -2.93614 D42 -0.28440 -0.00108 0.00000 -0.00939 -0.00918 -0.29358 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.082754 0.001800 NO RMS Displacement 0.018037 0.001200 NO Predicted change in Energy=-6.349890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649316 -2.728979 -0.074182 2 6 0 -1.399299 -1.558822 -0.141043 3 6 0 -0.867691 -0.360049 -0.606894 4 6 0 0.691976 0.120565 0.900868 5 6 0 0.600499 -0.939356 1.797557 6 6 0 0.907550 -2.246623 1.433617 7 1 0 -1.083881 -3.628533 0.352758 8 1 0 -2.296096 -1.502749 0.479163 9 1 0 -0.033285 -0.799981 2.675329 10 1 0 1.682149 -2.423103 0.693217 11 1 0 0.763536 -3.057556 2.141886 12 1 0 0.120523 -2.908000 -0.819189 13 1 0 -1.462468 0.548360 -0.579122 14 1 0 -0.106225 -0.382386 -1.380531 15 1 0 1.445518 0.092049 0.119907 16 1 0 0.377590 1.117278 1.196168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391478 0.000000 3 C 2.437889 1.391647 0.000000 4 C 3.296921 2.877386 2.221913 0.000000 5 C 2.875448 2.853262 2.876207 1.391349 0.000000 6 C 2.220351 2.876487 3.297625 2.435955 1.391288 7 H 1.086425 2.151053 3.413306 4.184474 3.486582 8 H 2.126433 1.091808 2.127352 3.426595 3.232002 9 H 3.414724 3.220836 3.415079 2.126527 1.091600 10 H 2.473498 3.307309 3.528196 2.737482 2.142671 11 H 2.648599 3.483651 4.182492 3.412580 2.152189 12 H 1.086156 2.142434 2.741111 3.529498 3.309576 13 H 3.414255 2.153165 1.086157 2.648585 3.481053 14 H 2.740072 2.142982 1.085745 2.468778 3.303017 15 H 3.519120 3.299463 2.466490 1.085606 2.142980 16 H 4.178759 3.479509 2.642774 1.086038 2.154321 6 7 8 9 10 6 C 0.000000 7 H 2.654002 0.000000 8 H 3.424570 2.450388 0.000000 9 H 2.125980 3.807728 3.230687 0.000000 10 H 1.085975 3.036428 4.088924 3.083181 0.000000 11 H 1.086276 2.634377 3.813584 2.452780 1.828940 12 H 2.476280 1.828446 3.082288 4.083999 2.227368 13 H 4.180913 4.296296 2.453966 3.801583 4.509662 14 H 3.524564 3.807567 3.083701 4.077953 3.415148 15 H 2.735806 4.504976 4.083151 3.084275 2.590496 16 H 3.413660 5.036860 3.811461 2.456138 3.806459 11 12 13 14 15 11 H 0.000000 12 H 3.033776 0.000000 13 H 5.036031 3.809189 0.000000 14 H 4.507820 2.597161 1.829737 0.000000 15 H 3.804407 3.411423 3.025433 2.210047 0.000000 16 H 4.297973 4.508948 2.619377 3.020339 1.830274 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 1.108409 1.219298 -0.178995 2 6 0 1.426764 0.000968 0.413064 3 6 0 1.110635 -1.218589 -0.178057 4 6 0 -1.111278 -1.218463 -0.179117 5 6 0 -1.426496 -0.000837 0.415757 6 6 0 -1.111941 1.217491 -0.177887 7 1 0 1.318116 2.148166 0.344023 8 1 0 1.622763 0.002266 1.487135 9 1 0 -1.607919 -0.000987 1.492175 10 1 0 -1.114548 1.296157 -1.261006 11 1 0 -1.316261 2.147367 0.345162 12 1 0 1.112818 1.299007 -1.262214 13 1 0 1.312493 -2.148126 0.346302 14 1 0 1.106450 -1.298146 -1.260875 15 1 0 -1.103594 -1.294315 -1.262043 16 1 0 -1.306880 -2.150596 0.342751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461672 3.5531026 2.2777492 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1072815177 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.000116 -0.001417 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542932714 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0102 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 0.000870741 -0.000594040 0.001272792 2 6 -0.001680331 0.000385658 -0.001400656 3 6 0.000386044 0.000275852 0.001541817 4 6 -0.002082745 -0.000187376 -0.000787910 5 6 0.000908204 0.001119123 0.000947161 6 6 -0.001556348 -0.001517553 -0.000883581 7 1 -0.000507488 -0.000275821 -0.000535044 8 1 0.000857567 0.000242844 0.000239164 9 1 0.000148161 -0.000005060 -0.000444454 10 1 0.000656377 0.000104376 0.000096410 11 1 0.000714014 0.000112812 0.000672734 12 1 0.000142735 -0.000011901 -0.000326041 13 1 -0.000847872 -0.000175203 -0.000921047 14 1 -0.000141747 -0.000136581 -0.000766615 15 1 0.001100757 0.000272891 0.000368990 16 1 0.001031932 0.000389978 0.000926281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082745 RMS 0.000825468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187824 RMS 0.000417826 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 --- -0.09584 0.00589 0.01198 0.01439 0.02064 Eigenvalues --- 0.02702 0.04048 0.04904 0.05201 0.05663 Eigenvalues --- 0.06097 0.06385 0.06463 0.06546 0.06593 Eigenvalues --- 0.07871 0.07984 0.08200 0.08333 0.08765 Eigenvalues --- 0.09473 0.09845 0.14694 0.15048 0.15121 Eigenvalues --- 0.15885 0.19236 0.29348 0.36030 0.36030 Eigenvalues --- 0.36030 0.36040 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.37912 0.39043 0.39486 Eigenvalues --- 0.42325 0.459801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D42 D17 1 0.60146 -0.58954 -0.13864 -0.13760 0.13657 R1 D20 D4 R5 R13 1 0.13330 0.13217 0.13199 -0.12958 0.12885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.13330 0.00068 -0.09584 2 R2 -0.57964 -0.58954 0.00002 0.00589 3 R3 0.00416 -0.00020 -0.00118 0.01198 4 R4 0.00345 0.00012 -0.00002 0.01439 5 R5 -0.06454 -0.12958 0.00029 0.02064 6 R6 -0.00003 0.01689 -0.00057 0.02702 7 R7 0.58047 0.60146 -0.00009 0.04048 8 R8 -0.00419 -0.00015 -0.00002 0.04904 9 R9 -0.00348 0.00189 -0.00005 0.05201 10 R10 -0.06435 -0.11962 0.00206 0.05663 11 R11 -0.00348 0.00189 0.00029 0.06097 12 R12 -0.00419 -0.00005 -0.00003 0.06385 13 R13 0.06446 0.12885 -0.00020 0.06463 14 R14 -0.00004 0.01424 0.00007 0.06546 15 R15 0.00345 0.00128 -0.00005 0.06593 16 R16 0.00415 0.00074 -0.00012 0.07871 17 A1 0.10718 0.10762 -0.00070 0.07984 18 A2 -0.04547 -0.03520 -0.00010 0.08200 19 A3 -0.01828 -0.02744 0.00003 0.08333 20 A4 0.04630 0.01103 0.00013 0.08765 21 A5 0.00859 0.02848 -0.00023 0.09473 22 A6 -0.01696 -0.01070 0.00005 0.09845 23 A7 0.00014 -0.02651 0.00085 0.14694 24 A8 -0.00987 0.01494 -0.00007 0.15048 25 A9 0.00990 0.00916 0.00034 0.15121 26 A10 -0.10809 -0.09229 -0.00031 0.15885 27 A11 0.04441 0.02618 -0.00001 0.19236 28 A12 0.01712 0.02566 0.00150 0.29348 29 A13 -0.04580 -0.02502 0.00018 0.36030 30 A14 -0.00761 0.00759 0.00005 0.36030 31 A15 0.01607 0.00174 0.00015 0.36030 32 A16 -0.10796 -0.10484 0.00068 0.36040 33 A17 -0.00762 0.00980 0.00035 0.36056 34 A18 -0.04556 -0.02002 -0.00001 0.36058 35 A19 0.01672 0.02801 0.00001 0.36058 36 A20 0.04348 0.02647 0.00063 0.36063 37 A21 0.01561 0.00073 0.00001 0.36368 38 A22 0.00000 -0.02488 -0.00092 0.37912 39 A23 0.00993 0.00498 0.00151 0.39043 40 A24 -0.00982 0.01540 -0.00045 0.39486 41 A25 0.10694 0.11499 0.00044 0.42325 42 A26 0.00882 0.02636 0.00057 0.45980 43 A27 0.04601 0.00372 0.000001000.00000 44 A28 -0.01799 -0.02922 0.000001000.00000 45 A29 -0.04446 -0.03116 0.000001000.00000 46 A30 -0.01649 -0.01089 0.000001000.00000 47 D1 0.05455 0.05302 0.000001000.00000 48 D2 0.05213 0.05850 0.000001000.00000 49 D3 0.16688 0.12651 0.000001000.00000 50 D4 0.16446 0.13199 0.000001000.00000 51 D5 -0.01381 -0.03636 0.000001000.00000 52 D6 -0.01623 -0.03088 0.000001000.00000 53 D7 -0.00003 -0.00383 0.000001000.00000 54 D8 0.00152 0.00350 0.000001000.00000 55 D9 0.01228 0.00870 0.000001000.00000 56 D10 -0.01245 -0.01291 0.000001000.00000 57 D11 -0.01090 -0.00557 0.000001000.00000 58 D12 -0.00014 -0.00037 0.000001000.00000 59 D13 -0.00151 -0.00930 0.000001000.00000 60 D14 0.00004 -0.00197 0.000001000.00000 61 D15 0.01080 0.00323 0.000001000.00000 62 D16 0.05271 0.05198 0.000001000.00000 63 D17 0.16589 0.13657 0.000001000.00000 64 D18 -0.01530 0.01400 0.000001000.00000 65 D19 0.05137 0.04759 0.000001000.00000 66 D20 0.16455 0.13217 0.000001000.00000 67 D21 -0.01664 0.00960 0.000001000.00000 68 D22 0.00002 -0.00243 0.000001000.00000 69 D23 0.00160 0.01584 0.000001000.00000 70 D24 0.01241 0.01695 0.000001000.00000 71 D25 -0.01258 -0.02025 0.000001000.00000 72 D26 -0.01100 -0.00198 0.000001000.00000 73 D27 -0.00019 -0.00086 0.000001000.00000 74 D28 -0.00161 -0.01901 0.000001000.00000 75 D29 -0.00003 -0.00074 0.000001000.00000 76 D30 0.01078 0.00037 0.000001000.00000 77 D31 -0.05280 -0.05144 0.000001000.00000 78 D32 -0.05121 -0.04083 0.000001000.00000 79 D33 0.01528 -0.00929 0.000001000.00000 80 D34 0.01687 0.00131 0.000001000.00000 81 D35 -0.16618 -0.13864 0.000001000.00000 82 D36 -0.16459 -0.12804 0.000001000.00000 83 D37 -0.05488 -0.05335 0.000001000.00000 84 D38 0.01374 0.03742 0.000001000.00000 85 D39 -0.16730 -0.12497 0.000001000.00000 86 D40 -0.05261 -0.06598 0.000001000.00000 87 D41 0.01601 0.02479 0.000001000.00000 88 D42 -0.16503 -0.13760 0.000001000.00000 RFO step: Lambda0=4.784867981D-06 Lambda=-2.42179667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00705071 RMS(Int)= 0.00012971 Iteration 2 RMS(Cart)= 0.00009486 RMS(Int)= 0.00009536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62951 0.00115 0.00000 0.00296 0.00297 2.63248 R2 4.19586 0.00020 0.00000 -0.02202 -0.02201 4.17384 R3 2.05305 0.00022 0.00000 0.00107 0.00107 2.05412 R4 2.05254 0.00033 0.00000 0.00126 0.00126 2.05379 R5 2.62983 0.00011 0.00000 0.00289 0.00290 2.63273 R6 2.06322 -0.00056 0.00000 -0.00151 -0.00151 2.06170 R7 4.19881 0.00112 0.00000 -0.02923 -0.02924 4.16956 R8 2.05254 0.00029 0.00000 0.00133 0.00133 2.05387 R9 2.05176 0.00045 0.00000 0.00168 0.00168 2.05344 R10 2.62927 0.00022 0.00000 0.00298 0.00297 2.63224 R11 2.05150 0.00049 0.00000 0.00186 0.00186 2.05336 R12 2.05231 0.00031 0.00000 0.00140 0.00140 2.05371 R13 2.62915 0.00119 0.00000 0.00291 0.00290 2.63206 R14 2.06282 -0.00044 0.00000 -0.00120 -0.00120 2.06163 R15 2.05220 0.00039 0.00000 0.00148 0.00148 2.05368 R16 2.05276 0.00026 0.00000 0.00121 0.00121 2.05397 A1 1.80068 0.00002 0.00000 0.00636 0.00633 1.80701 A2 2.09392 -0.00019 0.00000 -0.00399 -0.00410 2.08982 A3 2.08021 -0.00006 0.00000 -0.00302 -0.00309 2.07712 A4 1.76551 0.00047 0.00000 0.01161 0.01163 1.77714 A5 1.57541 0.00005 0.00000 0.00403 0.00405 1.57947 A6 2.00048 0.00000 0.00000 -0.00384 -0.00394 1.99654 A7 2.13482 0.00051 0.00000 0.00091 0.00086 2.13568 A8 2.04722 -0.00019 0.00000 -0.00228 -0.00232 2.04490 A9 2.04844 -0.00038 0.00000 -0.00361 -0.00365 2.04479 A10 1.80012 -0.00006 0.00000 0.00757 0.00755 1.80766 A11 2.09751 -0.00035 0.00000 -0.00691 -0.00717 2.09034 A12 2.08140 -0.00011 0.00000 -0.00499 -0.00518 2.07623 A13 1.75801 0.00082 0.00000 0.01892 0.01897 1.77699 A14 1.56647 0.00034 0.00000 0.01076 0.01079 1.57726 A15 2.00366 -0.00004 0.00000 -0.00564 -0.00595 1.99771 A16 1.79918 -0.00014 0.00000 0.00816 0.00813 1.80730 A17 1.56419 0.00057 0.00000 0.01361 0.01366 1.57785 A18 1.75161 0.00101 0.00000 0.02172 0.02178 1.77339 A19 2.08202 -0.00020 0.00000 -0.00641 -0.00667 2.07535 A20 2.10003 -0.00038 0.00000 -0.00732 -0.00766 2.09237 A21 2.00495 -0.00006 0.00000 -0.00630 -0.00674 1.99822 A22 2.13258 0.00058 0.00000 0.00143 0.00138 2.13396 A23 2.04782 -0.00035 0.00000 -0.00234 -0.00232 2.04550 A24 2.04705 -0.00022 0.00000 -0.00153 -0.00152 2.04553 A25 1.79981 -0.00004 0.00000 0.00655 0.00651 1.80632 A26 1.57264 0.00026 0.00000 0.00725 0.00729 1.57993 A27 1.75955 0.00066 0.00000 0.01503 0.01507 1.77462 A28 2.08111 -0.00016 0.00000 -0.00459 -0.00471 2.07641 A29 2.09627 -0.00024 0.00000 -0.00470 -0.00487 2.09141 A30 2.00180 -0.00001 0.00000 -0.00458 -0.00476 1.99704 D1 1.13217 -0.00017 0.00000 -0.01566 -0.01566 1.11650 D2 -1.65704 0.00009 0.00000 0.00119 0.00120 -1.65584 D3 3.07590 0.00034 0.00000 0.00146 0.00142 3.07732 D4 0.28669 0.00060 0.00000 0.01831 0.01828 0.30498 D5 -0.57521 -0.00022 0.00000 -0.02329 -0.02327 -0.59847 D6 2.91878 0.00004 0.00000 -0.00644 -0.00641 2.91237 D7 0.00101 -0.00002 0.00000 0.00007 0.00006 0.00107 D8 -2.09567 0.00008 0.00000 0.00196 0.00199 -2.09368 D9 2.17699 -0.00003 0.00000 0.00372 0.00375 2.18074 D10 -2.17522 -0.00001 0.00000 -0.00298 -0.00302 -2.17824 D11 2.01128 0.00008 0.00000 -0.00108 -0.00108 2.01020 D12 0.00076 -0.00002 0.00000 0.00068 0.00067 0.00144 D13 2.09763 -0.00007 0.00000 -0.00107 -0.00110 2.09653 D14 0.00095 0.00002 0.00000 0.00083 0.00084 0.00178 D15 -2.00957 -0.00008 0.00000 0.00259 0.00259 -2.00698 D16 -1.13077 0.00021 0.00000 0.01448 0.01448 -1.11629 D17 -3.06645 -0.00061 0.00000 -0.01129 -0.01119 -3.07764 D18 0.56602 0.00055 0.00000 0.03021 0.03014 0.59616 D19 1.65820 -0.00001 0.00000 -0.00213 -0.00213 1.65608 D20 -0.27747 -0.00084 0.00000 -0.02789 -0.02780 -0.30527 D21 -2.92819 0.00032 0.00000 0.01361 0.01353 -2.91466 D22 -0.00333 0.00003 0.00000 0.00110 0.00111 -0.00222 D23 2.09195 -0.00005 0.00000 -0.00089 -0.00096 2.09099 D24 -2.17991 0.00009 0.00000 -0.00290 -0.00293 -2.18283 D25 2.17350 -0.00004 0.00000 0.00433 0.00438 2.17788 D26 -2.01440 -0.00011 0.00000 0.00234 0.00231 -2.01210 D27 -0.00308 0.00002 0.00000 0.00033 0.00034 -0.00274 D28 -2.09869 0.00006 0.00000 0.00241 0.00247 -2.09622 D29 -0.00341 -0.00002 0.00000 0.00041 0.00040 -0.00301 D30 2.00791 0.00012 0.00000 -0.00159 -0.00157 2.00635 D31 1.13706 -0.00021 0.00000 -0.01633 -0.01634 1.12071 D32 -1.64225 -0.00016 0.00000 -0.00837 -0.00838 -1.65063 D33 -0.55666 -0.00074 0.00000 -0.03537 -0.03528 -0.59194 D34 2.94721 -0.00069 0.00000 -0.02742 -0.02731 2.91990 D35 3.06525 0.00078 0.00000 0.01318 0.01305 3.07830 D36 0.28593 0.00083 0.00000 0.02113 0.02102 0.30696 D37 -1.13626 0.00017 0.00000 0.01656 0.01657 -1.11969 D38 0.56758 0.00041 0.00000 0.02765 0.02761 0.59519 D39 -3.07305 -0.00052 0.00000 -0.00465 -0.00458 -3.07763 D40 1.64321 0.00009 0.00000 0.00845 0.00844 1.65165 D41 -2.93614 0.00033 0.00000 0.01954 0.01948 -2.91666 D42 -0.29358 -0.00060 0.00000 -0.01276 -0.01271 -0.30629 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.023745 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-1.194716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647166 -2.729471 -0.069834 2 6 0 -1.399919 -1.559848 -0.146851 3 6 0 -0.864417 -0.356924 -0.602005 4 6 0 0.683287 0.120649 0.896296 5 6 0 0.604039 -0.939244 1.796617 6 6 0 0.901255 -2.249776 1.430385 7 1 0 -1.090735 -3.629620 0.347933 8 1 0 -2.297060 -1.503285 0.471399 9 1 0 -0.020719 -0.797723 2.679711 10 1 0 1.682156 -2.426753 0.695592 11 1 0 0.768926 -3.055015 2.148343 12 1 0 0.120287 -2.912525 -0.817288 13 1 0 -1.472519 0.543801 -0.588637 14 1 0 -0.110396 -0.379181 -1.384138 15 1 0 1.448036 0.098377 0.124712 16 1 0 0.386027 1.118653 1.207275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393050 0.000000 3 C 2.441185 1.393180 0.000000 4 C 3.290395 2.872624 2.206438 0.000000 5 C 2.872990 2.859732 2.872081 1.392922 0.000000 6 C 2.208703 2.873861 3.291063 2.439607 1.392824 7 H 1.086991 2.150433 3.415280 4.184779 3.494148 8 H 2.125704 1.091007 2.125748 3.420551 3.238939 9 H 3.418199 3.236121 3.416986 2.125936 1.090965 10 H 2.470477 3.310652 3.528878 2.743588 2.141793 11 H 2.651717 3.493899 4.184724 3.414645 2.151136 12 H 1.086821 2.142486 2.747195 3.528949 3.310643 13 H 3.415359 2.150763 1.086863 2.651713 3.492986 14 H 2.745794 2.141897 1.086635 2.465794 3.307762 15 H 3.524833 3.306706 2.466345 1.086591 2.141088 16 H 4.184084 3.492510 2.648478 1.086776 2.151695 6 7 8 9 10 6 C 0.000000 7 H 2.653995 0.000000 8 H 3.421421 2.447808 0.000000 9 H 2.125867 3.821225 3.249029 0.000000 10 H 1.086761 3.042479 4.091114 3.080625 0.000000 11 H 1.086914 2.651412 3.823647 2.449746 1.827345 12 H 2.470057 1.827167 3.080623 4.089165 2.228052 13 H 4.185131 4.294225 2.448287 3.819622 4.519447 14 H 3.527620 3.811363 3.080281 4.086330 3.425065 15 H 2.741820 4.515877 4.087941 3.080302 2.599422 16 H 3.414902 5.046325 3.822962 2.450716 3.809419 11 12 13 14 15 11 H 0.000000 12 H 3.039079 0.000000 13 H 5.046445 3.812544 0.000000 14 H 4.517933 2.606217 1.827593 0.000000 15 H 3.807906 3.422837 3.039229 2.221126 0.000000 16 H 4.295547 4.518835 2.647631 3.034035 1.827777 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 1.102610 1.221533 -0.176879 2 6 0 1.430248 0.001310 0.409892 3 6 0 1.104086 -1.219652 -0.176470 4 6 0 -1.102352 -1.220770 -0.176989 5 6 0 -1.429482 -0.001561 0.411866 6 6 0 -1.106091 1.218834 -0.176363 7 1 0 1.324304 2.148191 0.346292 8 1 0 1.627224 0.001574 1.482970 9 1 0 -1.621802 -0.002127 1.485746 10 1 0 -1.116367 1.299959 -1.260043 11 1 0 -1.327107 2.146122 0.345817 12 1 0 1.111680 1.304619 -1.260481 13 1 0 1.326949 -2.146033 0.346427 14 1 0 1.111406 -1.301597 -1.259986 15 1 0 -1.109719 -1.299454 -1.260702 16 1 0 -1.320679 -2.149419 0.343613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427225 3.5640125 2.2783799 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1182044938 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000136 -0.000233 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543064137 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 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 0.000118492 -0.000133511 -0.000068572 2 6 -0.000439123 -0.000071318 -0.000126207 3 6 0.000267946 -0.000037969 0.000058794 4 6 -0.000257788 0.000007944 -0.000442667 5 6 0.000121331 0.000131003 0.000496217 6 6 -0.000070745 -0.000331461 -0.000181898 7 1 -0.000136279 0.000006055 -0.000166969 8 1 0.000210938 0.000111738 0.000450284 9 1 -0.000373398 -0.000067711 -0.000132376 10 1 -0.000077311 0.000006449 -0.000148275 11 1 0.000191724 0.000132037 0.000199778 12 1 0.000152505 0.000145508 0.000108296 13 1 -0.000175944 -0.000057580 -0.000204378 14 1 0.000076291 0.000010920 -0.000071984 15 1 0.000124935 0.000081598 -0.000064663 16 1 0.000266427 0.000066299 0.000294621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496217 RMS 0.000200907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254866 RMS 0.000098975 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09587 0.00590 0.01346 0.01464 0.02072 Eigenvalues --- 0.02668 0.04067 0.04839 0.05232 0.05490 Eigenvalues --- 0.06048 0.06368 0.06511 0.06595 0.06657 Eigenvalues --- 0.07830 0.07898 0.08180 0.08331 0.08779 Eigenvalues --- 0.09548 0.09940 0.14715 0.15006 0.15070 Eigenvalues --- 0.15989 0.19313 0.29303 0.36030 0.36030 Eigenvalues --- 0.36030 0.36037 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36368 0.37910 0.39046 0.39479 Eigenvalues --- 0.42335 0.459721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D42 D17 1 0.60120 -0.59096 -0.13816 -0.13615 0.13597 R1 D20 D4 R5 R13 1 0.13327 0.13160 0.13074 -0.12958 0.12870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.13327 0.00002 -0.09587 2 R2 -0.58069 -0.59096 0.00001 0.00590 3 R3 0.00418 -0.00016 -0.00012 0.01346 4 R4 0.00347 0.00012 0.00001 0.01464 5 R5 -0.06446 -0.12958 -0.00016 0.02072 6 R6 0.00001 0.01680 -0.00033 0.02668 7 R7 0.58042 0.60120 -0.00005 0.04067 8 R8 -0.00417 -0.00018 0.00012 0.04839 9 R9 -0.00346 0.00179 -0.00003 0.05232 10 R10 -0.06432 -0.11973 0.00047 0.05490 11 R11 -0.00346 0.00175 0.00009 0.06048 12 R12 -0.00417 -0.00011 0.00000 0.06368 13 R13 0.06428 0.12870 -0.00009 0.06511 14 R14 0.00001 0.01413 0.00010 0.06595 15 R15 0.00347 0.00124 -0.00008 0.06657 16 R16 0.00418 0.00075 0.00000 0.07830 17 A1 0.10776 0.10785 -0.00016 0.07898 18 A2 -0.04735 -0.03663 0.00001 0.08180 19 A3 -0.01945 -0.02853 0.00001 0.08331 20 A4 0.04677 0.01137 -0.00011 0.08779 21 A5 0.00803 0.02846 -0.00039 0.09548 22 A6 -0.01802 -0.01196 -0.00009 0.09940 23 A7 0.00002 -0.02628 0.00027 0.14715 24 A8 -0.00953 0.01477 -0.00002 0.15006 25 A9 0.00950 0.00894 0.00009 0.15070 26 A10 -0.10743 -0.09164 -0.00002 0.15989 27 A11 0.04730 0.02811 -0.00004 0.19313 28 A12 0.01934 0.02696 0.00007 0.29303 29 A13 -0.04671 -0.02548 -0.00001 0.36030 30 A14 -0.00848 0.00736 0.00000 0.36030 31 A15 0.01792 0.00298 -0.00003 0.36030 32 A16 -0.10738 -0.10425 0.00014 0.36037 33 A17 -0.00858 0.00946 0.00001 0.36056 34 A18 -0.04652 -0.02082 -0.00001 0.36058 35 A19 0.01933 0.02968 0.00001 0.36058 36 A20 0.04684 0.02903 0.00011 0.36061 37 A21 0.01778 0.00229 0.00002 0.36368 38 A22 -0.00006 -0.02464 0.00004 0.37910 39 A23 0.00957 0.00472 -0.00007 0.39046 40 A24 -0.00959 0.01531 -0.00007 0.39479 41 A25 0.10756 0.11532 -0.00001 0.42335 42 A26 0.00834 0.02645 0.00034 0.45972 43 A27 0.04656 0.00397 0.000001000.00000 44 A28 -0.01952 -0.03074 0.000001000.00000 45 A29 -0.04688 -0.03301 0.000001000.00000 46 A30 -0.01792 -0.01240 0.000001000.00000 47 D1 0.05286 0.05181 0.000001000.00000 48 D2 0.05100 0.05734 0.000001000.00000 49 D3 0.16526 0.12521 0.000001000.00000 50 D4 0.16341 0.13074 0.000001000.00000 51 D5 -0.01454 -0.03698 0.000001000.00000 52 D6 -0.01640 -0.03145 0.000001000.00000 53 D7 -0.00001 -0.00376 0.000001000.00000 54 D8 0.00187 0.00351 0.000001000.00000 55 D9 0.01336 0.00967 0.000001000.00000 56 D10 -0.01345 -0.01362 0.000001000.00000 57 D11 -0.01157 -0.00635 0.000001000.00000 58 D12 -0.00008 -0.00019 0.000001000.00000 59 D13 -0.00186 -0.00924 0.000001000.00000 60 D14 0.00002 -0.00198 0.000001000.00000 61 D15 0.01151 0.00419 0.000001000.00000 62 D16 0.05352 0.05217 0.000001000.00000 63 D17 0.16576 0.13597 0.000001000.00000 64 D18 -0.01407 0.01524 0.000001000.00000 65 D19 0.05159 0.04781 0.000001000.00000 66 D20 0.16383 0.13160 0.000001000.00000 67 D21 -0.01599 0.01087 0.000001000.00000 68 D22 -0.00001 -0.00248 0.000001000.00000 69 D23 0.00188 0.01571 0.000001000.00000 70 D24 0.01331 0.01807 0.000001000.00000 71 D25 -0.01346 -0.02124 0.000001000.00000 72 D26 -0.01157 -0.00305 0.000001000.00000 73 D27 -0.00014 -0.00069 0.000001000.00000 74 D28 -0.00195 -0.01913 0.000001000.00000 75 D29 -0.00006 -0.00094 0.000001000.00000 76 D30 0.01137 0.00142 0.000001000.00000 77 D31 -0.05354 -0.05146 0.000001000.00000 78 D32 -0.05138 -0.04092 0.000001000.00000 79 D33 0.01401 -0.01051 0.000001000.00000 80 D34 0.01617 0.00003 0.000001000.00000 81 D35 -0.16594 -0.13816 0.000001000.00000 82 D36 -0.16378 -0.12762 0.000001000.00000 83 D37 -0.05313 -0.05210 0.000001000.00000 84 D38 0.01439 0.03792 0.000001000.00000 85 D39 -0.16552 -0.12350 0.000001000.00000 86 D40 -0.05147 -0.06476 0.000001000.00000 87 D41 0.01606 0.02526 0.000001000.00000 88 D42 -0.16386 -0.13615 0.000001000.00000 RFO step: Lambda0=5.691301944D-09 Lambda=-1.42171332D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168133 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00005 0.00000 0.00001 0.00001 2.63249 R2 4.17384 -0.00007 0.00000 -0.00145 -0.00145 4.17240 R3 2.05412 -0.00001 0.00000 -0.00004 -0.00004 2.05407 R4 2.05379 0.00001 0.00000 0.00004 0.00004 2.05383 R5 2.63273 0.00011 0.00000 0.00018 0.00018 2.63291 R6 2.06170 0.00009 0.00000 0.00014 0.00014 2.06185 R7 4.16956 0.00004 0.00000 -0.00095 -0.00095 4.16861 R8 2.05387 0.00005 0.00000 0.00015 0.00015 2.05403 R9 2.05344 0.00010 0.00000 0.00034 0.00034 2.05379 R10 2.63224 0.00023 0.00000 0.00051 0.00051 2.63276 R11 2.05336 0.00013 0.00000 0.00043 0.00043 2.05379 R12 2.05371 0.00007 0.00000 0.00023 0.00023 2.05394 R13 2.63206 0.00019 0.00000 0.00038 0.00038 2.63243 R14 2.06163 0.00010 0.00000 0.00019 0.00019 2.06182 R15 2.05368 0.00004 0.00000 0.00015 0.00015 2.05383 R16 2.05397 0.00001 0.00000 0.00004 0.00004 2.05401 A1 1.80701 0.00000 0.00000 0.00013 0.00013 1.80715 A2 2.08982 -0.00007 0.00000 -0.00037 -0.00037 2.08945 A3 2.07712 0.00002 0.00000 -0.00045 -0.00045 2.07667 A4 1.77714 0.00007 0.00000 0.00137 0.00137 1.77851 A5 1.57947 -0.00005 0.00000 -0.00041 -0.00041 1.57906 A6 1.99654 0.00005 0.00000 0.00026 0.00026 1.99680 A7 2.13568 -0.00003 0.00000 -0.00035 -0.00035 2.13532 A8 2.04490 -0.00001 0.00000 -0.00069 -0.00069 2.04421 A9 2.04479 0.00003 0.00000 -0.00055 -0.00055 2.04424 A10 1.80766 0.00000 0.00000 0.00012 0.00012 1.80778 A11 2.09034 -0.00010 0.00000 -0.00110 -0.00110 2.08924 A12 2.07623 0.00004 0.00000 -0.00008 -0.00008 2.07615 A13 1.77699 0.00011 0.00000 0.00206 0.00206 1.77905 A14 1.57726 0.00006 0.00000 0.00185 0.00185 1.57911 A15 1.99771 -0.00001 0.00000 -0.00082 -0.00082 1.99689 A16 1.80730 -0.00006 0.00000 0.00014 0.00014 1.80745 A17 1.57785 0.00007 0.00000 0.00213 0.00213 1.57998 A18 1.77339 0.00025 0.00000 0.00360 0.00360 1.77699 A19 2.07535 0.00005 0.00000 0.00013 0.00013 2.07548 A20 2.09237 -0.00015 0.00000 -0.00195 -0.00196 2.09041 A21 1.99822 -0.00002 0.00000 -0.00106 -0.00107 1.99715 A22 2.13396 -0.00004 0.00000 0.00038 0.00038 2.13434 A23 2.04550 0.00003 0.00000 -0.00072 -0.00073 2.04477 A24 2.04553 0.00000 0.00000 -0.00085 -0.00085 2.04467 A25 1.80632 -0.00001 0.00000 0.00035 0.00035 1.80667 A26 1.57993 -0.00005 0.00000 -0.00011 -0.00011 1.57982 A27 1.77462 0.00016 0.00000 0.00245 0.00245 1.77707 A28 2.07641 0.00002 0.00000 -0.00030 -0.00030 2.07611 A29 2.09141 -0.00011 0.00000 -0.00104 -0.00104 2.09037 A30 1.99704 0.00004 0.00000 -0.00002 -0.00002 1.99702 D1 1.11650 0.00009 0.00000 0.00025 0.00025 1.11675 D2 -1.65584 0.00014 0.00000 0.00524 0.00524 -1.65060 D3 3.07732 0.00014 0.00000 0.00188 0.00188 3.07920 D4 0.30498 0.00019 0.00000 0.00687 0.00687 0.31185 D5 -0.59847 0.00014 0.00000 0.00080 0.00080 -0.59768 D6 2.91237 0.00019 0.00000 0.00579 0.00579 2.91816 D7 0.00107 -0.00001 0.00000 -0.00042 -0.00042 0.00065 D8 -2.09368 -0.00001 0.00000 -0.00014 -0.00014 -2.09382 D9 2.18074 -0.00006 0.00000 -0.00036 -0.00036 2.18039 D10 -2.17824 0.00004 0.00000 -0.00067 -0.00067 -2.17891 D11 2.01020 0.00003 0.00000 -0.00039 -0.00039 2.00981 D12 0.00144 -0.00001 0.00000 -0.00061 -0.00061 0.00083 D13 2.09653 -0.00001 0.00000 -0.00099 -0.00099 2.09555 D14 0.00178 -0.00001 0.00000 -0.00070 -0.00070 0.00108 D15 -2.00698 -0.00006 0.00000 -0.00092 -0.00092 -2.00790 D16 -1.11629 -0.00008 0.00000 -0.00049 -0.00049 -1.11678 D17 -3.07764 -0.00016 0.00000 -0.00262 -0.00262 -3.08026 D18 0.59616 0.00000 0.00000 0.00175 0.00175 0.59791 D19 1.65608 -0.00014 0.00000 -0.00551 -0.00551 1.65057 D20 -0.30527 -0.00022 0.00000 -0.00764 -0.00764 -0.31291 D21 -2.91466 -0.00006 0.00000 -0.00327 -0.00327 -2.91792 D22 -0.00222 0.00001 0.00000 0.00095 0.00095 -0.00127 D23 2.09099 0.00007 0.00000 0.00170 0.00170 2.09269 D24 -2.18283 0.00009 0.00000 0.00148 0.00148 -2.18135 D25 2.17788 -0.00006 0.00000 0.00068 0.00068 2.17856 D26 -2.01210 0.00000 0.00000 0.00144 0.00143 -2.01066 D27 -0.00274 0.00002 0.00000 0.00121 0.00121 -0.00152 D28 -2.09622 -0.00005 0.00000 0.00049 0.00049 -2.09574 D29 -0.00301 0.00001 0.00000 0.00124 0.00124 -0.00177 D30 2.00635 0.00004 0.00000 0.00102 0.00102 2.00737 D31 1.12071 0.00002 0.00000 -0.00136 -0.00136 1.11935 D32 -1.65063 0.00006 0.00000 0.00248 0.00248 -1.64815 D33 -0.59194 -0.00005 0.00000 -0.00402 -0.00402 -0.59596 D34 2.91990 -0.00001 0.00000 -0.00017 -0.00017 2.91973 D35 3.07830 0.00022 0.00000 0.00229 0.00229 3.08059 D36 0.30696 0.00025 0.00000 0.00614 0.00614 0.31309 D37 -1.11969 -0.00004 0.00000 0.00101 0.00101 -1.11868 D38 0.59519 -0.00010 0.00000 0.00100 0.00100 0.59619 D39 -3.07763 -0.00018 0.00000 -0.00181 -0.00181 -3.07944 D40 1.65165 -0.00008 0.00000 -0.00281 -0.00281 1.64884 D41 -2.91666 -0.00013 0.00000 -0.00282 -0.00283 -2.91948 D42 -0.30629 -0.00022 0.00000 -0.00563 -0.00563 -0.31192 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007417 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-7.100857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647228 -2.729570 -0.069804 2 6 0 -1.400010 -1.559966 -0.146910 3 6 0 -0.864101 -0.357233 -0.602377 4 6 0 0.682763 0.120851 0.895885 5 6 0 0.604106 -0.939357 1.796309 6 6 0 0.900581 -2.250260 1.430043 7 1 0 -1.091642 -3.629923 0.346561 8 1 0 -2.294401 -1.502105 0.475324 9 1 0 -0.022943 -0.798428 2.677998 10 1 0 1.681504 -2.427412 0.695196 11 1 0 0.769872 -3.054346 2.149616 12 1 0 0.120571 -2.911932 -0.817101 13 1 0 -1.473680 0.542619 -0.591032 14 1 0 -0.111170 -0.379899 -1.385801 15 1 0 1.449295 0.100428 0.125697 16 1 0 0.387566 1.118649 1.209906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.441034 1.393275 0.000000 4 C 3.290339 2.872371 2.205933 0.000000 5 C 2.872816 2.859674 2.871967 1.393195 0.000000 6 C 2.207938 2.873326 3.290651 2.440274 1.393024 7 H 1.086968 2.150192 3.415078 4.185520 3.495207 8 H 2.125326 1.091081 2.125542 3.416777 3.234660 9 H 3.416058 3.233629 3.415122 2.125799 1.091067 10 H 2.469720 3.310186 3.528376 2.744340 2.141855 11 H 2.653201 3.495081 4.185421 3.414865 2.150693 12 H 1.086842 2.142227 2.746302 3.528194 3.309799 13 H 3.414955 2.150241 1.086945 2.653122 3.494688 14 H 2.745935 2.142082 1.086817 2.467219 3.309144 15 H 3.527395 3.309043 2.468065 1.086820 2.141598 16 H 4.185361 3.494476 2.651276 1.086900 2.150848 6 7 8 9 10 6 C 0.000000 7 H 2.654497 0.000000 8 H 3.417475 2.447615 0.000000 9 H 2.125583 3.820350 3.241366 0.000000 10 H 1.086841 3.042683 4.088075 3.080621 0.000000 11 H 1.086933 2.654719 3.821319 2.448858 1.827418 12 H 2.468983 1.827315 3.080595 4.086956 2.226726 13 H 4.185933 4.293616 2.447773 3.819633 4.520028 14 H 3.528579 3.811175 3.080524 4.086246 3.425862 15 H 2.743746 4.518922 4.087250 3.080530 2.601581 16 H 3.414850 5.048005 3.821114 2.449285 3.809691 11 12 13 14 15 11 H 0.000000 12 H 3.040277 0.000000 13 H 5.048053 3.811387 0.000000 14 H 4.519742 2.605439 1.827329 0.000000 15 H 3.809260 3.424717 3.041878 2.224947 0.000000 16 H 4.294543 4.519472 2.653191 3.038433 1.827444 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 1.103156 1.220935 -0.176809 2 6 0 1.430106 0.000634 0.410189 3 6 0 1.103335 -1.220099 -0.176536 4 6 0 -1.102598 -1.220577 -0.176808 5 6 0 -1.429567 -0.000703 0.411400 6 6 0 -1.104782 1.219696 -0.176526 7 1 0 1.326863 2.147381 0.345830 8 1 0 1.621987 0.000830 1.484266 9 1 0 -1.619378 -0.000906 1.485829 10 1 0 -1.114773 1.300795 -1.260291 11 1 0 -1.327855 2.146575 0.345545 12 1 0 1.111952 1.303218 -1.260496 13 1 0 1.328199 -2.146234 0.346111 14 1 0 1.112521 -1.302222 -1.260207 15 1 0 -1.112426 -1.300784 -1.260620 16 1 0 -1.324992 -2.147968 0.344575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421320 3.5647185 2.2785812 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1155694375 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000075 0.000271 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543074195 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0102 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 0.000077634 -0.000100195 -0.000162666 2 6 -0.000227122 -0.000055981 0.000196871 3 6 0.000229403 0.000077581 -0.000091847 4 6 -0.000044841 0.000057380 -0.000307009 5 6 -0.000121116 -0.000049046 0.000272433 6 6 0.000086957 -0.000089621 -0.000076145 7 1 -0.000055178 -0.000015730 -0.000071054 8 1 0.000091084 0.000059359 0.000214982 9 1 -0.000206748 -0.000031685 -0.000081893 10 1 -0.000087485 0.000001609 -0.000092822 11 1 0.000095430 0.000053999 0.000102785 12 1 0.000080963 0.000087163 0.000065366 13 1 -0.000053680 -0.000005103 -0.000074192 14 1 0.000053395 -0.000018309 0.000030708 15 1 -0.000028969 -0.000003467 -0.000051756 16 1 0.000110274 0.000032046 0.000126239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307009 RMS 0.000114985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171854 RMS 0.000059572 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09639 0.00591 0.01292 0.01641 0.01898 Eigenvalues --- 0.02296 0.04060 0.04720 0.05049 0.05238 Eigenvalues --- 0.06050 0.06366 0.06500 0.06587 0.06657 Eigenvalues --- 0.07824 0.07830 0.08174 0.08328 0.08746 Eigenvalues --- 0.09314 0.09936 0.14674 0.14987 0.15048 Eigenvalues --- 0.15994 0.19317 0.29312 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36052 0.36057 0.36058 Eigenvalues --- 0.36058 0.36368 0.37909 0.39038 0.39480 Eigenvalues --- 0.42332 0.458031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 D35 D17 1 0.60531 -0.58470 0.14667 -0.14315 0.14141 D36 R1 R5 R13 D42 1 -0.13992 0.13271 -0.13047 0.12797 -0.12363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06441 0.13271 -0.00011 -0.09639 2 R2 -0.58076 -0.58470 0.00002 0.00591 3 R3 0.00418 -0.00024 0.00018 0.01292 4 R4 0.00347 0.00009 0.00013 0.01641 5 R5 -0.06443 -0.13047 0.00013 0.01898 6 R6 0.00001 0.01655 -0.00010 0.02296 7 R7 0.58045 0.60531 0.00003 0.04060 8 R8 -0.00417 -0.00056 -0.00014 0.04720 9 R9 -0.00346 0.00138 0.00015 0.05049 10 R10 -0.06434 -0.12099 0.00001 0.05238 11 R11 -0.00346 0.00127 0.00006 0.06050 12 R12 -0.00417 -0.00066 0.00000 0.06366 13 R13 0.06430 0.12797 0.00006 0.06500 14 R14 0.00001 0.01382 0.00002 0.06587 15 R15 0.00347 0.00112 -0.00001 0.06657 16 R16 0.00418 0.00053 0.00002 0.07824 17 A1 0.10776 0.10743 0.00009 0.07830 18 A2 -0.04747 -0.03592 0.00001 0.08174 19 A3 -0.01949 -0.02732 0.00001 0.08328 20 A4 0.04679 0.00794 0.00009 0.08746 21 A5 0.00807 0.02889 -0.00018 0.09314 22 A6 -0.01808 -0.01227 -0.00005 0.09936 23 A7 0.00000 -0.02497 0.00006 0.14674 24 A8 -0.00946 0.01558 0.00001 0.14987 25 A9 0.00945 0.00990 0.00002 0.15048 26 A10 -0.10739 -0.09172 0.00003 0.15994 27 A11 0.04753 0.03018 -0.00002 0.19317 28 A12 0.01962 0.02768 -0.00013 0.29312 29 A13 -0.04681 -0.02972 0.00003 0.36028 30 A14 -0.00853 0.00340 0.00000 0.36030 31 A15 0.01813 0.00481 0.00000 0.36030 32 A16 -0.10737 -0.10470 0.00001 0.36032 33 A17 -0.00856 0.00550 0.00004 0.36052 34 A18 -0.04672 -0.02873 -0.00001 0.36057 35 A19 0.01965 0.02988 0.00000 0.36058 36 A20 0.04727 0.03324 0.00000 0.36058 37 A21 0.01809 0.00472 0.00001 0.36368 38 A22 -0.00005 -0.02489 0.00002 0.37909 39 A23 0.00948 0.00604 -0.00009 0.39038 40 A24 -0.00953 0.01650 0.00006 0.39480 41 A25 0.10762 0.11424 -0.00006 0.42332 42 A26 0.00831 0.02670 0.00028 0.45803 43 A27 0.04666 -0.00202 0.000001000.00000 44 A28 -0.01959 -0.02998 0.000001000.00000 45 A29 -0.04719 -0.03088 0.000001000.00000 46 A30 -0.01805 -0.01223 0.000001000.00000 47 D1 0.05281 0.05105 0.000001000.00000 48 D2 0.05097 0.04693 0.000001000.00000 49 D3 0.16519 0.12020 0.000001000.00000 50 D4 0.16335 0.11608 0.000001000.00000 51 D5 -0.01454 -0.03831 0.000001000.00000 52 D6 -0.01638 -0.04243 0.000001000.00000 53 D7 0.00001 -0.00277 0.000001000.00000 54 D8 0.00196 0.00379 0.000001000.00000 55 D9 0.01352 0.01029 0.000001000.00000 56 D10 -0.01355 -0.01193 0.000001000.00000 57 D11 -0.01160 -0.00537 0.000001000.00000 58 D12 -0.00005 0.00114 0.000001000.00000 59 D13 -0.00193 -0.00701 0.000001000.00000 60 D14 0.00002 -0.00045 0.000001000.00000 61 D15 0.01158 0.00606 0.000001000.00000 62 D16 0.05359 0.05334 0.000001000.00000 63 D17 0.16570 0.14141 0.000001000.00000 64 D18 -0.01398 0.01187 0.000001000.00000 65 D19 0.05163 0.05860 0.000001000.00000 66 D20 0.16374 0.14667 0.000001000.00000 67 D21 -0.01594 0.01713 0.000001000.00000 68 D22 -0.00002 -0.00454 0.000001000.00000 69 D23 0.00190 0.01241 0.000001000.00000 70 D24 0.01341 0.01545 0.000001000.00000 71 D25 -0.01353 -0.02315 0.000001000.00000 72 D26 -0.01161 -0.00620 0.000001000.00000 73 D27 -0.00010 -0.00316 0.000001000.00000 74 D28 -0.00198 -0.02060 0.000001000.00000 75 D29 -0.00006 -0.00366 0.000001000.00000 76 D30 0.01145 -0.00062 0.000001000.00000 77 D31 -0.05356 -0.04845 0.000001000.00000 78 D32 -0.05138 -0.04522 0.000001000.00000 79 D33 0.01394 -0.00255 0.000001000.00000 80 D34 0.01613 0.00068 0.000001000.00000 81 D35 -0.16578 -0.14315 0.000001000.00000 82 D36 -0.16360 -0.13992 0.000001000.00000 83 D37 -0.05303 -0.05418 0.000001000.00000 84 D38 0.01442 0.03569 0.000001000.00000 85 D39 -0.16537 -0.11829 0.000001000.00000 86 D40 -0.05138 -0.05951 0.000001000.00000 87 D41 0.01607 0.03035 0.000001000.00000 88 D42 -0.16372 -0.12363 0.000001000.00000 RFO step: Lambda0=1.259529836D-07 Lambda=-6.80277103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182356 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00005 0.00000 0.00026 0.00026 2.63275 R2 4.17240 -0.00006 0.00000 -0.00065 -0.00065 4.17175 R3 2.05407 0.00001 0.00000 -0.00001 -0.00001 2.05406 R4 2.05383 0.00000 0.00000 -0.00003 -0.00003 2.05381 R5 2.63291 0.00015 0.00000 -0.00002 -0.00002 2.63289 R6 2.06185 0.00005 0.00000 0.00010 0.00010 2.06194 R7 4.16861 -0.00016 0.00000 0.00199 0.00199 4.17060 R8 2.05403 0.00003 0.00000 0.00009 0.00009 2.05412 R9 2.05379 0.00002 0.00000 0.00008 0.00008 2.05387 R10 2.63276 0.00017 0.00000 0.00012 0.00012 2.63288 R11 2.05379 0.00002 0.00000 0.00009 0.00009 2.05388 R12 2.05394 0.00004 0.00000 0.00015 0.00015 2.05410 R13 2.63243 0.00006 0.00000 0.00027 0.00027 2.63270 R14 2.06182 0.00005 0.00000 0.00012 0.00012 2.06193 R15 2.05383 0.00000 0.00000 -0.00001 -0.00001 2.05382 R16 2.05401 0.00002 0.00000 0.00004 0.00004 2.05405 A1 1.80715 -0.00003 0.00000 -0.00058 -0.00059 1.80656 A2 2.08945 -0.00002 0.00000 0.00030 0.00030 2.08975 A3 2.07667 0.00001 0.00000 -0.00056 -0.00056 2.07611 A4 1.77851 0.00002 0.00000 0.00065 0.00065 1.77916 A5 1.57906 -0.00001 0.00000 -0.00036 -0.00036 1.57870 A6 1.99680 0.00002 0.00000 0.00041 0.00041 1.99720 A7 2.13532 -0.00008 0.00000 -0.00066 -0.00066 2.13467 A8 2.04421 0.00004 0.00000 -0.00003 -0.00003 2.04418 A9 2.04424 0.00004 0.00000 -0.00016 -0.00016 2.04407 A10 1.80778 -0.00001 0.00000 -0.00101 -0.00101 1.80678 A11 2.08924 -0.00002 0.00000 0.00015 0.00015 2.08939 A12 2.07615 0.00001 0.00000 -0.00010 -0.00010 2.07605 A13 1.77905 0.00000 0.00000 0.00022 0.00022 1.77927 A14 1.57911 0.00003 0.00000 0.00092 0.00092 1.58003 A15 1.99689 0.00000 0.00000 -0.00009 -0.00009 1.99680 A16 1.80745 -0.00001 0.00000 -0.00085 -0.00085 1.80660 A17 1.57998 0.00000 0.00000 0.00067 0.00067 1.58065 A18 1.77699 0.00008 0.00000 0.00174 0.00174 1.77873 A19 2.07548 0.00002 0.00000 0.00051 0.00051 2.07599 A20 2.09041 -0.00006 0.00000 -0.00093 -0.00093 2.08948 A21 1.99715 0.00000 0.00000 -0.00030 -0.00030 1.99684 A22 2.13434 -0.00008 0.00000 0.00036 0.00036 2.13469 A23 2.04477 0.00004 0.00000 -0.00067 -0.00068 2.04410 A24 2.04467 0.00005 0.00000 -0.00053 -0.00053 2.04414 A25 1.80667 -0.00001 0.00000 -0.00028 -0.00028 1.80639 A26 1.57982 -0.00004 0.00000 -0.00053 -0.00053 1.57929 A27 1.77707 0.00006 0.00000 0.00161 0.00161 1.77868 A28 2.07611 0.00001 0.00000 -0.00007 -0.00007 2.07604 A29 2.09037 -0.00004 0.00000 -0.00054 -0.00054 2.08983 A30 1.99702 0.00002 0.00000 0.00022 0.00022 1.99725 D1 1.11675 0.00009 0.00000 0.00240 0.00240 1.11915 D2 -1.65060 0.00008 0.00000 0.00499 0.00499 -1.64561 D3 3.07920 0.00009 0.00000 0.00295 0.00295 3.08215 D4 0.31185 0.00007 0.00000 0.00554 0.00554 0.31739 D5 -0.59768 0.00011 0.00000 0.00336 0.00336 -0.59432 D6 2.91816 0.00010 0.00000 0.00595 0.00595 2.92411 D7 0.00065 -0.00001 0.00000 -0.00048 -0.00048 0.00016 D8 -2.09382 -0.00001 0.00000 -0.00021 -0.00021 -2.09403 D9 2.18039 -0.00003 0.00000 -0.00049 -0.00049 2.17989 D10 -2.17891 0.00001 0.00000 -0.00085 -0.00085 -2.17976 D11 2.00981 0.00001 0.00000 -0.00058 -0.00058 2.00923 D12 0.00083 -0.00001 0.00000 -0.00086 -0.00086 -0.00003 D13 2.09555 -0.00001 0.00000 -0.00125 -0.00125 2.09429 D14 0.00108 -0.00001 0.00000 -0.00098 -0.00098 0.00010 D15 -2.00790 -0.00003 0.00000 -0.00126 -0.00126 -2.00916 D16 -1.11678 -0.00010 0.00000 -0.00257 -0.00257 -1.11935 D17 -3.08026 -0.00009 0.00000 -0.00220 -0.00220 -3.08246 D18 0.59791 -0.00007 0.00000 -0.00210 -0.00210 0.59581 D19 1.65057 -0.00008 0.00000 -0.00513 -0.00513 1.64543 D20 -0.31291 -0.00007 0.00000 -0.00477 -0.00477 -0.31768 D21 -2.91792 -0.00005 0.00000 -0.00467 -0.00467 -2.92259 D22 -0.00127 0.00001 0.00000 0.00129 0.00129 0.00002 D23 2.09269 0.00003 0.00000 0.00189 0.00189 2.09458 D24 -2.18135 0.00004 0.00000 0.00192 0.00192 -2.17943 D25 2.17856 -0.00002 0.00000 0.00113 0.00113 2.17969 D26 -2.01066 0.00000 0.00000 0.00173 0.00173 -2.00893 D27 -0.00152 0.00001 0.00000 0.00176 0.00177 0.00024 D28 -2.09574 -0.00001 0.00000 0.00128 0.00128 -2.09445 D29 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D30 2.00737 0.00002 0.00000 0.00192 0.00192 2.00928 D31 1.11935 0.00006 0.00000 0.00027 0.00027 1.11962 D32 -1.64815 0.00004 0.00000 0.00296 0.00296 -1.64519 D33 -0.59596 0.00006 0.00000 -0.00019 -0.00019 -0.59615 D34 2.91973 0.00004 0.00000 0.00250 0.00250 2.92223 D35 3.08059 0.00012 0.00000 0.00138 0.00138 3.08197 D36 0.31309 0.00011 0.00000 0.00407 0.00407 0.31716 D37 -1.11868 -0.00006 0.00000 -0.00093 -0.00093 -1.11961 D38 0.59619 -0.00010 0.00000 -0.00174 -0.00174 0.59444 D39 -3.07944 -0.00011 0.00000 -0.00247 -0.00247 -3.08191 D40 1.64884 -0.00004 0.00000 -0.00364 -0.00364 1.64519 D41 -2.91948 -0.00009 0.00000 -0.00446 -0.00446 -2.92394 D42 -0.31192 -0.00010 0.00000 -0.00519 -0.00519 -0.31711 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009523 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-3.338207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647312 -2.729631 -0.069886 2 6 0 -1.400073 -1.559774 -0.145827 3 6 0 -0.864142 -0.357812 -0.603271 4 6 0 0.682904 0.121125 0.896080 5 6 0 0.603482 -0.939570 1.795963 6 6 0 0.900278 -2.250570 1.429758 7 1 0 -1.091571 -3.630563 0.345380 8 1 0 -2.291664 -1.500419 0.480363 9 1 0 -0.026619 -0.799366 2.675664 10 1 0 1.680776 -2.427487 0.694413 11 1 0 0.770862 -3.054087 2.150232 12 1 0 0.120695 -2.910518 -0.817308 13 1 0 -1.473504 0.542260 -0.593192 14 1 0 -0.111477 -0.381872 -1.386967 15 1 0 1.450097 0.101685 0.126458 16 1 0 0.388349 1.118712 1.211649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.440705 1.393267 0.000000 4 C 3.290802 2.872244 2.206986 0.000000 5 C 2.872316 2.858223 2.872053 1.393259 0.000000 6 C 2.207593 2.872505 3.290732 2.440696 1.393167 7 H 1.086963 2.150494 3.415049 4.186549 3.495546 8 H 2.125472 1.091133 2.125473 3.413251 3.229122 9 H 3.413097 3.228841 3.412892 2.125475 1.091128 10 H 2.468894 3.309163 3.527626 2.744420 2.141932 11 H 2.654320 3.495400 4.186278 3.415055 2.150513 12 H 1.086827 2.141992 2.744453 3.527411 3.308610 13 H 3.414925 2.150366 1.086992 2.654313 3.495390 14 H 2.744776 2.142047 1.086859 2.469079 3.309568 15 H 3.529027 3.310296 2.469686 1.086868 2.142012 16 H 4.186248 3.495067 2.653827 1.086981 2.150402 6 7 8 9 10 6 C 0.000000 7 H 2.654754 0.000000 8 H 3.413587 2.448665 0.000000 9 H 2.125421 3.818380 3.231292 0.000000 10 H 1.086834 3.042223 4.084795 3.080801 0.000000 11 H 1.086955 2.656779 3.818562 2.448637 1.827561 12 H 2.468316 1.827538 3.080877 4.084056 2.225415 13 H 4.186534 4.294094 2.448355 3.818227 4.519602 14 H 3.528402 3.809935 3.080793 4.084909 3.424741 15 H 2.744812 4.520805 4.085678 3.080753 2.602402 16 H 3.414924 5.049376 3.817997 2.448379 3.809649 11 12 13 14 15 11 H 0.000000 12 H 3.041319 0.000000 13 H 5.049481 3.809642 0.000000 14 H 4.520070 2.602396 1.827352 0.000000 15 H 3.809976 3.425109 3.042934 2.227734 0.000000 16 H 4.294125 4.519181 2.656359 3.042103 1.827373 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 1.103818 1.220326 -0.176856 2 6 0 1.429206 -0.000064 0.411151 3 6 0 1.103379 -1.220379 -0.176947 4 6 0 -1.103607 -1.220299 -0.176788 5 6 0 -1.429017 0.000097 0.411353 6 6 0 -1.103776 1.220397 -0.176865 7 1 0 1.328697 2.147054 0.344771 8 1 0 1.615975 -0.000180 1.486181 9 1 0 -1.615318 0.000114 1.486459 10 1 0 -1.113000 1.301002 -1.260667 11 1 0 -1.328082 2.147210 0.344839 12 1 0 1.112414 1.301036 -1.260648 13 1 0 1.328359 -2.147040 0.344815 14 1 0 1.113335 -1.301360 -1.260740 15 1 0 -1.114399 -1.301400 -1.260572 16 1 0 -1.328000 -2.146914 0.345284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414289 3.5653655 2.2790894 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1174972151 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000074 0.000252 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543078012 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0102 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 0.000048576 0.000028863 -0.000094272 2 6 -0.000053185 -0.000036480 0.000225707 3 6 0.000129384 0.000068081 -0.000069700 4 6 0.000028065 0.000048918 -0.000136608 5 6 -0.000202842 -0.000070768 0.000104338 6 6 0.000074186 0.000027373 -0.000050304 7 1 -0.000008890 0.000000170 -0.000005237 8 1 -0.000001856 -0.000005091 0.000017279 9 1 -0.000031241 -0.000007784 -0.000000847 10 1 -0.000012935 0.000004147 -0.000019433 11 1 0.000021923 0.000009613 0.000021755 12 1 -0.000000689 0.000013674 -0.000009344 13 1 0.000002287 -0.000007846 0.000004401 14 1 0.000042160 -0.000022189 0.000042760 15 1 -0.000055810 -0.000047662 -0.000049812 16 1 0.000020869 -0.000003019 0.000019317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225707 RMS 0.000064114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158940 RMS 0.000036093 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09623 0.00589 0.01189 0.01362 0.01817 Eigenvalues --- 0.02294 0.04059 0.04763 0.05064 0.05240 Eigenvalues --- 0.06054 0.06368 0.06485 0.06597 0.06667 Eigenvalues --- 0.07809 0.07822 0.08171 0.08323 0.08719 Eigenvalues --- 0.09219 0.09928 0.14673 0.14975 0.15037 Eigenvalues --- 0.15981 0.19313 0.29302 0.36027 0.36030 Eigenvalues --- 0.36030 0.36031 0.36053 0.36057 0.36058 Eigenvalues --- 0.36058 0.36368 0.37909 0.39022 0.39477 Eigenvalues --- 0.42326 0.457321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 D36 D17 1 0.59840 -0.58726 0.15820 -0.14881 0.14588 D35 R1 R5 R13 R10 1 -0.14477 0.13286 -0.12988 0.12794 -0.12074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.13286 -0.00010 -0.09623 2 R2 -0.58064 -0.58726 0.00000 0.00589 3 R3 0.00418 -0.00009 -0.00006 0.01189 4 R4 0.00347 0.00016 0.00003 0.01362 5 R5 -0.06439 -0.12988 0.00001 0.01817 6 R6 0.00001 0.01652 -0.00001 0.02294 7 R7 0.58054 0.59840 0.00000 0.04059 8 R8 -0.00417 -0.00053 0.00000 0.04763 9 R9 -0.00346 0.00127 0.00005 0.05064 10 R10 -0.06438 -0.12074 0.00001 0.05240 11 R11 -0.00346 0.00113 0.00007 0.06054 12 R12 -0.00417 -0.00073 0.00000 0.06368 13 R13 0.06436 0.12794 -0.00003 0.06485 14 R14 0.00000 0.01371 -0.00003 0.06597 15 R15 0.00347 0.00114 0.00003 0.06667 16 R16 0.00417 0.00060 -0.00006 0.07809 17 A1 0.10760 0.10912 -0.00002 0.07822 18 A2 -0.04743 -0.03715 0.00003 0.08171 19 A3 -0.01947 -0.02612 0.00000 0.08323 20 A4 0.04675 0.00761 0.00004 0.08719 21 A5 0.00830 0.03013 -0.00006 0.09219 22 A6 -0.01808 -0.01350 -0.00002 0.09928 23 A7 -0.00001 -0.02345 0.00003 0.14673 24 A8 -0.00944 0.01591 0.00000 0.14975 25 A9 0.00947 0.01038 0.00001 0.15037 26 A10 -0.10746 -0.08923 0.00002 0.15981 27 A11 0.04747 0.02930 0.00000 0.19313 28 A12 0.01965 0.02769 -0.00022 0.29302 29 A13 -0.04677 -0.02893 0.00000 0.36027 30 A14 -0.00849 0.00197 0.00000 0.36030 31 A15 0.01817 0.00467 0.00000 0.36030 32 A16 -0.10749 -0.10261 0.00000 0.36031 33 A17 -0.00841 0.00463 0.00000 0.36053 34 A18 -0.04679 -0.03088 0.00000 0.36057 35 A19 0.01967 0.02837 0.00000 0.36058 36 A20 0.04741 0.03488 -0.00001 0.36058 37 A21 0.01817 0.00510 0.00001 0.36368 38 A22 0.00000 -0.02580 0.00004 0.37909 39 A23 0.00944 0.00770 -0.00011 0.39022 40 A24 -0.00949 0.01803 0.00004 0.39477 41 A25 0.10755 0.11552 -0.00004 0.42326 42 A26 0.00841 0.02806 0.00012 0.45732 43 A27 0.04671 -0.00400 0.000001000.00000 44 A28 -0.01954 -0.03006 0.000001000.00000 45 A29 -0.04735 -0.03045 0.000001000.00000 46 A30 -0.01809 -0.01308 0.000001000.00000 47 D1 0.05312 0.04501 0.000001000.00000 48 D2 0.05115 0.03381 0.000001000.00000 49 D3 0.16540 0.11441 0.000001000.00000 50 D4 0.16343 0.10322 0.000001000.00000 51 D5 -0.01431 -0.04710 0.000001000.00000 52 D6 -0.01628 -0.05830 0.000001000.00000 53 D7 0.00005 -0.00162 0.000001000.00000 54 D8 0.00203 0.00456 0.000001000.00000 55 D9 0.01357 0.01179 0.000001000.00000 56 D10 -0.01352 -0.01005 0.000001000.00000 57 D11 -0.01155 -0.00387 0.000001000.00000 58 D12 0.00000 0.00336 0.000001000.00000 59 D13 -0.00195 -0.00414 0.000001000.00000 60 D14 0.00003 0.00204 0.000001000.00000 61 D15 0.01157 0.00926 0.000001000.00000 62 D16 0.05344 0.06016 0.000001000.00000 63 D17 0.16558 0.14588 0.000001000.00000 64 D18 -0.01410 0.01846 0.000001000.00000 65 D19 0.05159 0.07248 0.000001000.00000 66 D20 0.16372 0.15820 0.000001000.00000 67 D21 -0.01596 0.03078 0.000001000.00000 68 D22 -0.00002 -0.00762 0.000001000.00000 69 D23 0.00191 0.00776 0.000001000.00000 70 D24 0.01345 0.01072 0.000001000.00000 71 D25 -0.01352 -0.02573 0.000001000.00000 72 D26 -0.01159 -0.01034 0.000001000.00000 73 D27 -0.00005 -0.00739 0.000001000.00000 74 D28 -0.00197 -0.02362 0.000001000.00000 75 D29 -0.00005 -0.00823 0.000001000.00000 76 D30 0.01150 -0.00528 0.000001000.00000 77 D31 -0.05336 -0.04980 0.000001000.00000 78 D32 -0.05128 -0.05384 0.000001000.00000 79 D33 0.01412 -0.00352 0.000001000.00000 80 D34 0.01620 -0.00757 0.000001000.00000 81 D35 -0.16555 -0.14477 0.000001000.00000 82 D36 -0.16348 -0.14881 0.000001000.00000 83 D37 -0.05325 -0.05146 0.000001000.00000 84 D38 0.01426 0.04073 0.000001000.00000 85 D39 -0.16548 -0.11420 0.000001000.00000 86 D40 -0.05149 -0.04951 0.000001000.00000 87 D41 0.01602 0.04268 0.000001000.00000 88 D42 -0.16372 -0.11224 0.000001000.00000 RFO step: Lambda0=1.068301649D-07 Lambda=-8.86598992D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060105 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00003 0.00000 0.00001 0.00001 2.63276 R2 4.17175 -0.00004 0.00000 -0.00006 -0.00006 4.17169 R3 2.05406 0.00000 0.00000 -0.00002 -0.00002 2.05405 R4 2.05381 0.00000 0.00000 0.00000 0.00000 2.05380 R5 2.63289 0.00007 0.00000 -0.00015 -0.00015 2.63274 R6 2.06194 0.00001 0.00000 0.00000 0.00000 2.06195 R7 4.17060 -0.00016 0.00000 0.00155 0.00155 4.17215 R8 2.05412 -0.00001 0.00000 -0.00004 -0.00004 2.05408 R9 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05386 R10 2.63288 0.00007 0.00000 -0.00011 -0.00011 2.63277 R11 2.05388 0.00000 0.00000 -0.00002 -0.00002 2.05387 R12 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R13 2.63270 -0.00002 0.00000 0.00005 0.00005 2.63276 R14 2.06193 0.00002 0.00000 0.00003 0.00003 2.06196 R15 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R16 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A1 1.80656 0.00000 0.00000 -0.00030 -0.00030 1.80626 A2 2.08975 0.00000 0.00000 0.00011 0.00011 2.08986 A3 2.07611 -0.00001 0.00000 -0.00022 -0.00022 2.07589 A4 1.77916 -0.00001 0.00000 -0.00003 -0.00003 1.77913 A5 1.57870 0.00002 0.00000 0.00027 0.00027 1.57897 A6 1.99720 0.00000 0.00000 0.00015 0.00015 1.99735 A7 2.13467 -0.00011 0.00000 -0.00049 -0.00049 2.13417 A8 2.04418 0.00005 0.00000 0.00031 0.00031 2.04449 A9 2.04407 0.00006 0.00000 0.00035 0.00035 2.04443 A10 1.80678 0.00001 0.00000 -0.00060 -0.00060 1.80618 A11 2.08939 0.00001 0.00000 0.00037 0.00037 2.08977 A12 2.07605 -0.00001 0.00000 -0.00004 -0.00004 2.07601 A13 1.77927 -0.00003 0.00000 -0.00046 -0.00046 1.77882 A14 1.58003 -0.00001 0.00000 -0.00029 -0.00029 1.57974 A15 1.99680 0.00002 0.00000 0.00036 0.00036 1.99716 A16 1.80660 0.00002 0.00000 -0.00056 -0.00056 1.80604 A17 1.58065 -0.00004 0.00000 -0.00061 -0.00061 1.58004 A18 1.77873 -0.00001 0.00000 -0.00004 -0.00004 1.77870 A19 2.07599 0.00000 0.00000 0.00019 0.00019 2.07618 A20 2.08948 -0.00001 0.00000 0.00013 0.00013 2.08961 A21 1.99684 0.00002 0.00000 0.00031 0.00031 1.99715 A22 2.13469 -0.00012 0.00000 -0.00027 -0.00027 2.13442 A23 2.04410 0.00006 0.00000 0.00016 0.00016 2.04426 A24 2.04414 0.00006 0.00000 0.00017 0.00017 2.04431 A25 1.80639 0.00000 0.00000 -0.00026 -0.00026 1.80614 A26 1.57929 0.00000 0.00000 0.00000 0.00000 1.57929 A27 1.77868 0.00001 0.00000 0.00022 0.00022 1.77890 A28 2.07604 0.00000 0.00000 -0.00002 -0.00002 2.07601 A29 2.08983 -0.00001 0.00000 -0.00005 -0.00005 2.08978 A30 1.99725 0.00000 0.00000 0.00010 0.00010 1.99735 D1 1.11915 0.00005 0.00000 0.00136 0.00136 1.12052 D2 -1.64561 0.00001 0.00000 0.00078 0.00078 -1.64483 D3 3.08215 0.00003 0.00000 0.00116 0.00116 3.08331 D4 0.31739 0.00000 0.00000 0.00058 0.00058 0.31797 D5 -0.59432 0.00003 0.00000 0.00129 0.00129 -0.59303 D6 2.92411 -0.00001 0.00000 0.00071 0.00071 2.92481 D7 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00007 D8 -2.09403 0.00000 0.00000 -0.00003 -0.00003 -2.09406 D9 2.17989 -0.00001 0.00000 -0.00016 -0.00016 2.17974 D10 -2.17976 0.00001 0.00000 -0.00008 -0.00008 -2.17984 D11 2.00923 0.00001 0.00000 -0.00001 -0.00001 2.00921 D12 -0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00017 D13 2.09429 0.00000 0.00000 -0.00029 -0.00029 2.09401 D14 0.00010 0.00000 0.00000 -0.00022 -0.00022 -0.00013 D15 -2.00916 -0.00001 0.00000 -0.00035 -0.00035 -2.00951 D16 -1.11935 -0.00006 0.00000 -0.00131 -0.00131 -1.12066 D17 -3.08246 -0.00003 0.00000 -0.00050 -0.00050 -3.08296 D18 0.59581 -0.00006 0.00000 -0.00202 -0.00202 0.59379 D19 1.64543 -0.00002 0.00000 -0.00074 -0.00074 1.64469 D20 -0.31768 0.00000 0.00000 0.00008 0.00008 -0.31760 D21 -2.92259 -0.00003 0.00000 -0.00145 -0.00145 -2.92404 D22 0.00002 0.00000 0.00000 0.00030 0.00030 0.00032 D23 2.09458 -0.00001 0.00000 0.00023 0.00023 2.09482 D24 -2.17943 0.00000 0.00000 0.00040 0.00040 -2.17903 D25 2.17969 0.00000 0.00000 0.00026 0.00026 2.17995 D26 -2.00893 -0.00001 0.00000 0.00019 0.00019 -2.00874 D27 0.00024 0.00000 0.00000 0.00036 0.00036 0.00060 D28 -2.09445 0.00001 0.00000 0.00051 0.00051 -2.09394 D29 0.00011 0.00000 0.00000 0.00045 0.00045 0.00056 D30 2.00928 0.00001 0.00000 0.00061 0.00061 2.00990 D31 1.11962 0.00005 0.00000 0.00080 0.00080 1.12042 D32 -1.64519 0.00001 0.00000 0.00057 0.00057 -1.64462 D33 -0.59615 0.00008 0.00000 0.00180 0.00180 -0.59436 D34 2.92223 0.00004 0.00000 0.00157 0.00157 2.92379 D35 3.08197 0.00005 0.00000 0.00042 0.00042 3.08239 D36 0.31716 0.00001 0.00000 0.00019 0.00019 0.31735 D37 -1.11961 -0.00004 0.00000 -0.00105 -0.00105 -1.12066 D38 0.59444 -0.00004 0.00000 -0.00121 -0.00121 0.59323 D39 -3.08191 -0.00004 0.00000 -0.00112 -0.00112 -3.08303 D40 1.64519 0.00000 0.00000 -0.00082 -0.00082 1.64437 D41 -2.92394 0.00000 0.00000 -0.00099 -0.00099 -2.92493 D42 -0.31711 -0.00001 0.00000 -0.00089 -0.00089 -0.31801 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002543 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-3.898681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647290 -2.729463 -0.069961 2 6 0 -1.400172 -1.559627 -0.145134 3 6 0 -0.864297 -0.358131 -0.603627 4 6 0 0.683182 0.121131 0.896384 5 6 0 0.602923 -0.939610 1.796048 6 6 0 0.900288 -2.250462 1.429668 7 1 0 -1.091218 -3.630657 0.345069 8 1 0 -2.291292 -1.500068 0.481709 9 1 0 -0.027890 -0.799616 2.675291 10 1 0 1.680762 -2.426916 0.694188 11 1 0 0.771261 -3.054085 2.150093 12 1 0 0.120477 -2.909716 -0.817779 13 1 0 -1.473074 0.542313 -0.593696 14 1 0 -0.111230 -0.382953 -1.386906 15 1 0 1.450024 0.101194 0.126436 16 1 0 0.388627 1.118781 1.211727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393198 0.000000 3 C 2.440309 1.393187 0.000000 4 C 3.290876 2.872294 2.207808 0.000000 5 C 2.872038 2.857447 2.872158 1.393201 0.000000 6 C 2.207562 2.872173 3.290739 2.440488 1.393196 7 H 1.086955 2.150562 3.414812 4.186687 3.495309 8 H 2.125676 1.091134 2.125626 3.412878 3.227706 9 H 3.412386 3.227317 3.412593 2.125538 1.091142 10 H 2.468863 3.308898 3.527254 2.743828 2.141941 11 H 2.654488 3.495225 4.186430 3.414900 2.150510 12 H 1.086825 2.141861 2.743397 3.527184 3.308499 13 H 3.414783 2.150506 1.086972 2.654651 3.495245 14 H 2.743686 2.141945 1.086854 2.469535 3.309241 15 H 3.528444 3.309939 2.469829 1.086859 2.142068 16 H 4.186268 3.494960 2.654543 1.086973 2.150425 6 7 8 9 10 6 C 0.000000 7 H 2.654692 0.000000 8 H 3.412903 2.449134 0.000000 9 H 2.125570 3.817773 3.228842 0.000000 10 H 1.086833 3.042161 4.084288 3.080968 0.000000 11 H 1.086955 2.656948 3.818076 2.448899 1.827619 12 H 2.468550 1.827615 3.080976 4.083635 2.225674 13 H 4.186460 4.294272 2.448938 3.817802 4.519032 14 H 3.527584 3.808896 3.080964 4.084360 3.423444 15 H 2.744250 4.520223 4.085059 3.080966 2.601331 16 H 3.414835 5.049574 3.817494 2.448623 3.809124 11 12 13 14 15 11 H 0.000000 12 H 3.041813 0.000000 13 H 5.049703 3.808691 0.000000 14 H 4.519303 2.600408 1.827545 0.000000 15 H 3.809421 3.424152 3.042644 2.227581 0.000000 16 H 4.294153 4.518804 2.656652 3.042689 1.827540 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 1.103950 1.220037 -0.176952 2 6 0 1.428761 -0.000206 0.411694 3 6 0 1.103688 -1.220272 -0.177150 4 6 0 -1.104119 -1.220106 -0.176893 5 6 0 -1.428686 0.000248 0.411666 6 6 0 -1.103611 1.220382 -0.177056 7 1 0 1.328886 2.146976 0.344257 8 1 0 1.614669 -0.000350 1.486874 9 1 0 -1.614173 0.000328 1.486927 10 1 0 -1.112777 1.300502 -1.260893 11 1 0 -1.328062 2.147347 0.344317 12 1 0 1.112897 1.300018 -1.260794 13 1 0 1.328166 -2.147296 0.344141 14 1 0 1.113279 -1.300391 -1.261005 15 1 0 -1.114301 -1.300829 -1.260702 16 1 0 -1.328485 -2.146807 0.345021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418121 3.5652940 2.2794697 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1231711919 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000020 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543078541 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0102 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 0.000069359 0.000006327 -0.000010921 2 6 -0.000039021 0.000008565 0.000099704 3 6 0.000066571 0.000043882 -0.000021617 4 6 0.000003713 0.000021180 -0.000062550 5 6 -0.000116605 -0.000005964 0.000047724 6 6 0.000007839 -0.000010211 -0.000060776 7 1 -0.000001224 -0.000003753 0.000002814 8 1 -0.000002664 -0.000006658 -0.000005640 9 1 0.000008875 -0.000003445 0.000003367 10 1 0.000007837 0.000007297 0.000005688 11 1 0.000008784 -0.000002669 0.000005258 12 1 -0.000011749 -0.000004745 -0.000015474 13 1 -0.000002183 -0.000005631 -0.000002496 14 1 0.000018765 -0.000009827 0.000029683 15 1 -0.000035066 -0.000034251 -0.000019553 16 1 0.000016768 -0.000000098 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116605 RMS 0.000033168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081181 RMS 0.000018954 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09485 0.00591 0.01296 0.01392 0.01787 Eigenvalues --- 0.02295 0.04057 0.04849 0.04997 0.05238 Eigenvalues --- 0.05891 0.06369 0.06464 0.06585 0.06653 Eigenvalues --- 0.07742 0.07822 0.08159 0.08322 0.08684 Eigenvalues --- 0.09153 0.09930 0.14671 0.14976 0.15037 Eigenvalues --- 0.15970 0.19307 0.29007 0.36025 0.36030 Eigenvalues --- 0.36030 0.36031 0.36053 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.37902 0.38988 0.39468 Eigenvalues --- 0.42319 0.456651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 D36 D17 1 0.60017 -0.58176 -0.15586 0.14800 -0.14665 D35 R1 R13 R5 R10 1 0.14260 -0.13402 -0.12889 0.12822 0.11950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 -0.13402 0.00003 -0.09485 2 R2 -0.58053 0.60017 0.00000 0.00591 3 R3 0.00418 -0.00032 -0.00003 0.01296 4 R4 0.00346 -0.00045 0.00003 0.01392 5 R5 -0.06438 0.12822 0.00000 0.01787 6 R6 0.00000 -0.01604 0.00000 0.02295 7 R7 0.58059 -0.58176 0.00000 0.04057 8 R8 -0.00417 0.00040 0.00002 0.04849 9 R9 -0.00347 -0.00116 0.00004 0.04997 10 R10 -0.06439 0.11950 0.00001 0.05238 11 R11 -0.00347 -0.00098 0.00005 0.05891 12 R12 -0.00418 0.00063 0.00000 0.06369 13 R13 0.06439 -0.12889 -0.00002 0.06464 14 R14 0.00000 -0.01322 -0.00001 0.06585 15 R15 0.00347 -0.00137 0.00001 0.06653 16 R16 0.00417 -0.00098 -0.00003 0.07742 17 A1 0.10751 -0.11283 0.00000 0.07822 18 A2 -0.04740 0.03908 0.00001 0.08159 19 A3 -0.01949 0.02628 0.00000 0.08322 20 A4 0.04672 -0.00982 0.00002 0.08684 21 A5 0.00843 -0.03166 -0.00002 0.09153 22 A6 -0.01809 0.01523 0.00000 0.09930 23 A7 0.00000 0.02441 0.00001 0.14671 24 A8 -0.00946 -0.01588 0.00000 0.14976 25 A9 0.00950 -0.01033 0.00001 0.15037 26 A10 -0.10753 0.08496 0.00001 0.15970 27 A11 0.04736 -0.02654 0.00000 0.19307 28 A12 0.01956 -0.02661 -0.00012 0.29007 29 A13 -0.04670 0.02359 -0.00001 0.36025 30 A14 -0.00845 -0.00296 0.00000 0.36030 31 A15 0.01812 -0.00284 0.00000 0.36030 32 A16 -0.10757 0.09796 0.00000 0.36031 33 A17 -0.00834 -0.00612 0.00000 0.36053 34 A18 -0.04675 0.02639 0.00001 0.36058 35 A19 0.01956 -0.02567 0.00000 0.36058 36 A20 0.04735 -0.03337 0.00000 0.36058 37 A21 0.01812 -0.00355 0.00000 0.36368 38 A22 0.00001 0.02874 0.00002 0.37902 39 A23 0.00946 -0.00940 -0.00002 0.38988 40 A24 -0.00950 -0.01960 0.00003 0.39468 41 A25 0.10747 -0.11940 -0.00001 0.42319 42 A26 0.00851 -0.03015 0.00008 0.45665 43 A27 0.04670 0.00154 0.000001000.00000 44 A28 -0.01953 0.03166 0.000001000.00000 45 A29 -0.04735 0.03167 0.000001000.00000 46 A30 -0.01809 0.01466 0.000001000.00000 47 D1 0.05335 -0.03644 0.000001000.00000 48 D2 0.05129 -0.02836 0.000001000.00000 49 D3 0.16555 -0.11032 0.000001000.00000 50 D4 0.16349 -0.10223 0.000001000.00000 51 D5 -0.01416 0.05960 0.000001000.00000 52 D6 -0.01621 0.06769 0.000001000.00000 53 D7 0.00005 0.00099 0.000001000.00000 54 D8 0.00202 -0.00571 0.000001000.00000 55 D9 0.01353 -0.01380 0.000001000.00000 56 D10 -0.01347 0.00978 0.000001000.00000 57 D11 -0.01150 0.00308 0.000001000.00000 58 D12 0.00001 -0.00500 0.000001000.00000 59 D13 -0.00193 0.00270 0.000001000.00000 60 D14 0.00003 -0.00400 0.000001000.00000 61 D15 0.01155 -0.01208 0.000001000.00000 62 D16 0.05334 -0.06931 0.000001000.00000 63 D17 0.16552 -0.14665 0.000001000.00000 64 D18 -0.01421 -0.03098 0.000001000.00000 65 D19 0.05156 -0.07852 0.000001000.00000 66 D20 0.16374 -0.15586 0.000001000.00000 67 D21 -0.01600 -0.04019 0.000001000.00000 68 D22 -0.00003 0.00981 0.000001000.00000 69 D23 0.00191 -0.00398 0.000001000.00000 70 D24 0.01345 -0.00620 0.000001000.00000 71 D25 -0.01350 0.02672 0.000001000.00000 72 D26 -0.01157 0.01293 0.000001000.00000 73 D27 -0.00003 0.01070 0.000001000.00000 74 D28 -0.00197 0.02566 0.000001000.00000 75 D29 -0.00004 0.01187 0.000001000.00000 76 D30 0.01150 0.00965 0.000001000.00000 77 D31 -0.05323 0.05584 0.000001000.00000 78 D32 -0.05123 0.06125 0.000001000.00000 79 D33 0.01425 0.01321 0.000001000.00000 80 D34 0.01625 0.01861 0.000001000.00000 81 D35 -0.16547 0.14260 0.000001000.00000 82 D36 -0.16347 0.14800 0.000001000.00000 83 D37 -0.05346 0.04438 0.000001000.00000 84 D38 0.01413 -0.05207 0.000001000.00000 85 D39 -0.16561 0.11237 0.000001000.00000 86 D40 -0.05162 0.04104 0.000001000.00000 87 D41 0.01597 -0.05541 0.000001000.00000 88 D42 -0.16377 0.10903 0.000001000.00000 RFO step: Lambda0=6.769557512D-09 Lambda=-2.98555710D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037613 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00002 0.00000 0.00008 0.00008 2.63285 R2 4.17169 -0.00005 0.00000 -0.00041 -0.00041 4.17127 R3 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R4 2.05380 0.00000 0.00000 0.00001 0.00001 2.05381 R5 2.63274 0.00003 0.00000 -0.00004 -0.00004 2.63270 R6 2.06195 0.00000 0.00000 -0.00005 -0.00005 2.06190 R7 4.17215 -0.00008 0.00000 0.00033 0.00033 4.17248 R8 2.05408 0.00000 0.00000 -0.00002 -0.00002 2.05406 R9 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05382 R10 2.63277 0.00002 0.00000 -0.00005 -0.00005 2.63272 R11 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R12 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R13 2.63276 0.00001 0.00000 0.00007 0.00007 2.63283 R14 2.06196 0.00000 0.00000 -0.00004 -0.00004 2.06192 R15 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R16 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 A1 1.80626 0.00000 0.00000 -0.00012 -0.00012 1.80615 A2 2.08986 0.00000 0.00000 0.00005 0.00005 2.08992 A3 2.07589 -0.00001 0.00000 -0.00016 -0.00016 2.07573 A4 1.77913 -0.00001 0.00000 0.00002 0.00002 1.77915 A5 1.57897 0.00002 0.00000 0.00031 0.00031 1.57928 A6 1.99735 0.00000 0.00000 0.00001 0.00001 1.99736 A7 2.13417 -0.00006 0.00000 -0.00030 -0.00030 2.13388 A8 2.04449 0.00003 0.00000 0.00017 0.00017 2.04466 A9 2.04443 0.00003 0.00000 0.00021 0.00021 2.04463 A10 1.80618 0.00000 0.00000 -0.00027 -0.00027 1.80591 A11 2.08977 0.00000 0.00000 0.00026 0.00026 2.09003 A12 2.07601 -0.00001 0.00000 -0.00015 -0.00015 2.07585 A13 1.77882 -0.00001 0.00000 -0.00001 -0.00001 1.77881 A14 1.57974 -0.00001 0.00000 -0.00039 -0.00039 1.57935 A15 1.99716 0.00001 0.00000 0.00022 0.00022 1.99739 A16 1.80604 0.00001 0.00000 -0.00020 -0.00020 1.80584 A17 1.58004 -0.00002 0.00000 -0.00061 -0.00061 1.57944 A18 1.77870 0.00000 0.00000 0.00025 0.00025 1.77894 A19 2.07618 0.00000 0.00000 -0.00008 -0.00008 2.07610 A20 2.08961 0.00000 0.00000 0.00016 0.00016 2.08977 A21 1.99715 0.00001 0.00000 0.00020 0.00020 1.99735 A22 2.13442 -0.00006 0.00000 -0.00022 -0.00022 2.13421 A23 2.04426 0.00003 0.00000 0.00017 0.00017 2.04443 A24 2.04431 0.00003 0.00000 0.00013 0.00013 2.04445 A25 1.80614 0.00001 0.00000 -0.00009 -0.00009 1.80604 A26 1.57929 0.00001 0.00000 0.00017 0.00017 1.57946 A27 1.77890 0.00000 0.00000 0.00021 0.00021 1.77911 A28 2.07601 -0.00001 0.00000 -0.00012 -0.00012 2.07590 A29 2.08978 0.00000 0.00000 -0.00002 -0.00002 2.08977 A30 1.99735 0.00000 0.00000 -0.00001 -0.00001 1.99734 D1 1.12052 0.00002 0.00000 0.00059 0.00059 1.12111 D2 -1.64483 0.00000 0.00000 0.00030 0.00030 -1.64453 D3 3.08331 0.00001 0.00000 0.00056 0.00056 3.08387 D4 0.31797 -0.00001 0.00000 0.00026 0.00026 0.31823 D5 -0.59303 0.00000 0.00000 0.00034 0.00034 -0.59268 D6 2.92481 -0.00002 0.00000 0.00005 0.00005 2.92486 D7 0.00007 0.00000 0.00000 0.00002 0.00002 0.00010 D8 -2.09406 0.00000 0.00000 0.00011 0.00011 -2.09394 D9 2.17974 0.00000 0.00000 0.00006 0.00006 2.17980 D10 -2.17984 0.00000 0.00000 0.00001 0.00001 -2.17983 D11 2.00921 0.00000 0.00000 0.00010 0.00010 2.00931 D12 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D13 2.09401 0.00000 0.00000 -0.00007 -0.00007 2.09393 D14 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D15 -2.00951 0.00000 0.00000 -0.00004 -0.00004 -2.00955 D16 -1.12066 -0.00002 0.00000 -0.00062 -0.00062 -1.12128 D17 -3.08296 -0.00002 0.00000 -0.00055 -0.00055 -3.08350 D18 0.59379 -0.00003 0.00000 -0.00129 -0.00129 0.59249 D19 1.64469 0.00000 0.00000 -0.00033 -0.00033 1.64436 D20 -0.31760 0.00000 0.00000 -0.00026 -0.00026 -0.31786 D21 -2.92404 -0.00002 0.00000 -0.00101 -0.00101 -2.92505 D22 0.00032 0.00000 0.00000 0.00018 0.00018 0.00050 D23 2.09482 -0.00001 0.00000 -0.00010 -0.00010 2.09472 D24 -2.17903 -0.00001 0.00000 -0.00001 -0.00001 -2.17904 D25 2.17995 0.00000 0.00000 0.00036 0.00036 2.18030 D26 -2.00874 -0.00001 0.00000 0.00008 0.00008 -2.00867 D27 0.00060 0.00000 0.00000 0.00016 0.00016 0.00076 D28 -2.09394 0.00001 0.00000 0.00049 0.00049 -2.09345 D29 0.00056 0.00000 0.00000 0.00021 0.00021 0.00077 D30 2.00990 0.00000 0.00000 0.00030 0.00030 2.01020 D31 1.12042 0.00002 0.00000 0.00033 0.00033 1.12076 D32 -1.64462 0.00000 0.00000 0.00003 0.00003 -1.64458 D33 -0.59436 0.00004 0.00000 0.00120 0.00120 -0.59316 D34 2.92379 0.00002 0.00000 0.00090 0.00090 2.92469 D35 3.08239 0.00003 0.00000 0.00057 0.00057 3.08296 D36 0.31735 0.00001 0.00000 0.00027 0.00027 0.31762 D37 -1.12066 -0.00002 0.00000 -0.00049 -0.00049 -1.12115 D38 0.59323 -0.00001 0.00000 -0.00039 -0.00039 0.59284 D39 -3.08303 -0.00002 0.00000 -0.00068 -0.00068 -3.08371 D40 1.64437 0.00001 0.00000 -0.00018 -0.00018 1.64419 D41 -2.92493 0.00002 0.00000 -0.00007 -0.00007 -2.92500 D42 -0.31801 0.00000 0.00000 -0.00037 -0.00037 -0.31837 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.458791D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2076 3.2267 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2078 1.5528 3.2267 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.087 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4913 64.0919 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7404 121.8667 112.7354 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9398 121.8236 112.8461 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9367 98.0659 111.2 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4683 108.8633 112.3207 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4397 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.279 124.8076 124.8103 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.1405 119.6772 115.5031 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.137 115.5069 119.6789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4864 100.0 64.105 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7348 112.7364 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9463 112.8457 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9188 111.201 98.0776 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5126 112.3193 108.8317 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4291 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4785 100.0 64.0919 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5298 112.3207 108.8633 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9118 111.2 98.0659 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9562 112.8461 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.726 112.7354 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4282 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2934 124.8103 124.8076 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.1273 115.5031 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1306 119.6789 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.484 64.105 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4866 108.8317 112.3193 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9235 98.0776 111.201 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9469 121.8239 112.8457 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 121.8666 112.7364 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4395 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2009 95.8911 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2416 -83.0149 -64.3066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6608 179.0979 -127.1606 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2183 0.1918 53.8594 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.978 -1.0918 -4.8491 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5795 -179.9979 176.1708 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0042 -0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9807 -116.9847 -119.9044 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8899 121.5906 119.2973 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8956 -121.5984 -119.2958 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1195 121.417 120.7998 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0099 -0.0076 0.0015 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9778 116.9705 119.9055 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0072 -0.014 0.0011 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1366 -121.4387 -120.7973 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2092 -114.6983 -95.8761 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6404 127.1343 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0215 4.8225 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2341 64.2486 83.0643 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1972 -53.9189 -0.1668 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5353 -176.2306 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0181 0.0 -0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0241 119.9055 116.9705 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8491 -119.2958 -121.5984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9017 119.2973 121.5906 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.0923 -120.7973 -121.4387 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0344 0.0015 -0.0076 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9739 -119.9044 -116.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.032 0.0011 -0.014 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1588 120.7998 121.417 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1954 114.6734 95.8911 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2295 -64.3066 -83.0149 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0541 -4.8491 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5209 176.1708 -179.9979 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6078 -127.1606 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1829 53.8594 0.1918 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2089 -95.8761 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.9896 1.0747 4.8225 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6447 -179.1072 127.1343 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2154 83.0643 64.2486 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5861 -179.9849 -176.2306 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2204 -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 -0.647290 -2.729463 -0.069961 2 6 0 -1.400172 -1.559627 -0.145134 3 6 0 -0.864297 -0.358131 -0.603627 4 6 0 0.683182 0.121131 0.896384 5 6 0 0.602923 -0.939610 1.796048 6 6 0 0.900288 -2.250462 1.429668 7 1 0 -1.091218 -3.630657 0.345069 8 1 0 -2.291292 -1.500068 0.481709 9 1 0 -0.027890 -0.799616 2.675291 10 1 0 1.680762 -2.426916 0.694188 11 1 0 0.771261 -3.054085 2.150093 12 1 0 0.120477 -2.909716 -0.817779 13 1 0 -1.473074 0.542313 -0.593696 14 1 0 -0.111230 -0.382953 -1.386906 15 1 0 1.450024 0.101194 0.126436 16 1 0 0.388627 1.118781 1.211727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393198 0.000000 3 C 2.440309 1.393187 0.000000 4 C 3.290876 2.872294 2.207808 0.000000 5 C 2.872038 2.857447 2.872158 1.393201 0.000000 6 C 2.207562 2.872173 3.290739 2.440488 1.393196 7 H 1.086955 2.150562 3.414812 4.186687 3.495309 8 H 2.125676 1.091134 2.125626 3.412878 3.227706 9 H 3.412386 3.227317 3.412593 2.125538 1.091142 10 H 2.468863 3.308898 3.527254 2.743828 2.141941 11 H 2.654488 3.495225 4.186430 3.414900 2.150510 12 H 1.086825 2.141861 2.743397 3.527184 3.308499 13 H 3.414783 2.150506 1.086972 2.654651 3.495245 14 H 2.743686 2.141945 1.086854 2.469535 3.309241 15 H 3.528444 3.309939 2.469829 1.086859 2.142068 16 H 4.186268 3.494960 2.654543 1.086973 2.150425 6 7 8 9 10 6 C 0.000000 7 H 2.654692 0.000000 8 H 3.412903 2.449134 0.000000 9 H 2.125570 3.817773 3.228842 0.000000 10 H 1.086833 3.042161 4.084288 3.080968 0.000000 11 H 1.086955 2.656948 3.818076 2.448899 1.827619 12 H 2.468550 1.827615 3.080976 4.083635 2.225674 13 H 4.186460 4.294272 2.448938 3.817802 4.519032 14 H 3.527584 3.808896 3.080964 4.084360 3.423444 15 H 2.744250 4.520223 4.085059 3.080966 2.601331 16 H 3.414835 5.049574 3.817494 2.448623 3.809124 11 12 13 14 15 11 H 0.000000 12 H 3.041813 0.000000 13 H 5.049703 3.808691 0.000000 14 H 4.519303 2.600408 1.827545 0.000000 15 H 3.809421 3.424152 3.042644 2.227581 0.000000 16 H 4.294153 4.518804 2.656652 3.042689 1.827540 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 1.103950 1.220037 -0.176952 2 6 0 1.428761 -0.000206 0.411694 3 6 0 1.103688 -1.220272 -0.177150 4 6 0 -1.104119 -1.220106 -0.176893 5 6 0 -1.428686 0.000248 0.411666 6 6 0 -1.103611 1.220382 -0.177056 7 1 0 1.328886 2.146976 0.344257 8 1 0 1.614669 -0.000350 1.486874 9 1 0 -1.614173 0.000328 1.486927 10 1 0 -1.112777 1.300502 -1.260893 11 1 0 -1.328062 2.147347 0.344317 12 1 0 1.112897 1.300018 -1.260794 13 1 0 1.328166 -2.147296 0.344141 14 1 0 1.113279 -1.300391 -1.261005 15 1 0 -1.114301 -1.300829 -1.260702 16 1 0 -1.328485 -2.146807 0.345021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418121 3.5652940 2.2794697 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18444 -10.18443 -10.18443 -10.17267 Alpha occ. eigenvalues -- -10.17265 -0.79545 -0.75761 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56257 -0.52549 -0.47614 -0.44917 -0.43518 Alpha occ. eigenvalues -- -0.39891 -0.37910 -0.36747 -0.35441 -0.34034 Alpha occ. eigenvalues -- -0.33398 -0.22851 -0.21288 Alpha virt. eigenvalues -- 0.00188 0.00820 0.09660 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13487 0.14030 0.17728 0.18742 0.19102 Alpha virt. eigenvalues -- 0.19578 0.23227 0.23465 0.26878 0.32849 Alpha virt. eigenvalues -- 0.36263 0.40855 0.48513 0.49951 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55843 0.58263 0.60924 0.62007 Alpha virt. eigenvalues -- 0.64529 0.64806 0.67142 0.70483 0.72791 Alpha virt. eigenvalues -- 0.78206 0.79575 0.83970 0.85410 0.87105 Alpha virt. eigenvalues -- 0.87692 0.88175 0.89985 0.91140 0.92631 Alpha virt. eigenvalues -- 0.94167 0.95474 0.98043 1.01400 1.09257 Alpha virt. eigenvalues -- 1.13639 1.21484 1.21875 1.27767 1.42538 Alpha virt. eigenvalues -- 1.53022 1.53097 1.53255 1.60677 1.64529 Alpha virt. eigenvalues -- 1.73578 1.78224 1.81212 1.86667 1.89348 Alpha virt. eigenvalues -- 1.96337 2.01934 2.05451 2.05827 2.06347 Alpha virt. eigenvalues -- 2.07063 2.13663 2.17974 2.25913 2.26002 Alpha virt. eigenvalues -- 2.30130 2.31336 2.35448 2.50930 2.51911 Alpha virt. eigenvalues -- 2.56652 2.58130 2.76024 2.81149 2.85114 Alpha virt. eigenvalues -- 2.89346 4.11762 4.27089 4.29055 4.38709 Alpha virt. eigenvalues -- 4.42738 4.53567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092552 0.566572 -0.042822 -0.021173 -0.023247 0.107659 2 C 0.566572 4.723463 0.566561 -0.023244 -0.041463 -0.023252 3 C -0.042822 0.566561 5.092528 0.107644 -0.023251 -0.021172 4 C -0.021173 -0.023244 0.107644 5.092567 0.566549 -0.042842 5 C -0.023247 -0.041463 -0.023251 0.566549 4.723488 0.566583 6 C 0.107659 -0.023252 -0.021172 -0.042842 0.566583 5.092548 7 H 0.364845 -0.025864 0.005210 0.000206 0.000373 -0.007178 8 H -0.054243 0.377103 -0.054246 0.000341 -0.001127 0.000336 9 H 0.000335 -0.001125 0.000340 -0.054246 0.377101 -0.054245 10 H -0.013090 -0.001336 0.001182 -0.008927 -0.035412 0.370444 11 H -0.007181 0.000373 0.000207 0.005210 -0.025860 0.364847 12 H 0.370446 -0.035407 -0.008938 0.001183 -0.001340 -0.013092 13 H 0.005210 -0.025868 0.364843 -0.007176 0.000373 0.000207 14 H -0.008941 -0.035397 0.370442 -0.013047 -0.001338 0.001179 15 H 0.001177 -0.001332 -0.013045 0.370441 -0.035393 -0.008930 16 H 0.000207 0.000372 -0.007175 0.364843 -0.025866 0.005210 7 8 9 10 11 12 1 C 0.364845 -0.054243 0.000335 -0.013090 -0.007181 0.370446 2 C -0.025864 0.377103 -0.001125 -0.001336 0.000373 -0.035407 3 C 0.005210 -0.054246 0.000340 0.001182 0.000207 -0.008938 4 C 0.000206 0.000341 -0.054246 -0.008927 0.005210 0.001183 5 C 0.000373 -0.001127 0.377101 -0.035412 -0.025860 -0.001340 6 C -0.007178 0.000336 -0.054245 0.370444 0.364847 -0.013092 7 H 0.567486 -0.007036 0.000054 0.000859 -0.001466 -0.041534 8 H -0.007036 0.617674 -0.000313 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000313 0.617696 0.005753 -0.007041 -0.000051 10 H 0.000859 -0.000051 0.005753 0.575635 -0.041534 -0.003846 11 H -0.001466 0.000054 -0.007041 -0.041534 0.567480 0.000859 12 H -0.041534 0.005752 -0.000051 -0.003846 0.000859 0.575629 13 H -0.000208 -0.007042 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000172 -0.000008 0.005005 15 H -0.000008 -0.000051 0.005751 0.004998 -0.000054 -0.000172 16 H -0.000002 0.000054 -0.007048 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005210 -0.008941 0.001177 0.000207 2 C -0.025868 -0.035397 -0.001332 0.000372 3 C 0.364843 0.370442 -0.013045 -0.007175 4 C -0.007176 -0.013047 0.370441 0.364843 5 C 0.000373 -0.001338 -0.035393 -0.025866 6 C 0.000207 0.001179 -0.008930 0.005210 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007042 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007048 10 H -0.000008 -0.000172 0.004998 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005005 -0.000172 -0.000008 13 H 0.567523 -0.041547 0.000856 -0.001465 14 H -0.041547 0.575592 -0.003833 0.000857 15 H 0.000856 -0.003833 0.575578 -0.041548 16 H -0.001465 0.000857 -0.041548 0.567524 Mulliken charges: 1 1 C -0.338305 2 C -0.020158 3 C -0.338308 4 C -0.338329 5 C -0.020170 6 C -0.338305 7 H 0.144314 8 H 0.117043 9 H 0.117035 10 H 0.145559 11 H 0.144324 12 H 0.145569 13 H 0.144302 14 H 0.145560 15 H 0.145563 16 H 0.144307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 2 C 0.096884 3 C -0.048446 4 C -0.048459 5 C 0.096865 6 C -0.048422 Electronic spatial extent (au): = 605.6914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= -0.0608 Tot= 0.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4873 YY= -35.5667 ZZ= -35.6109 XY= 0.0009 XZ= 0.0012 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5990 YY= 2.3216 ZZ= 2.2774 XY= 0.0009 XZ= 0.0012 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= 0.0033 ZZZ= -1.2133 XYY= 0.0013 XXY= -0.0006 XXZ= 2.5248 XZZ= -0.0007 YZZ= -0.0017 YYZ= 1.5484 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.3621 YYYY= -319.1388 ZZZZ= -94.8282 XXXY= 0.0063 XXXZ= 0.0082 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0029 ZZZY= 0.0011 XXYY= -119.5222 XXZZ= -79.0515 YYZZ= -70.2666 XXYZ= 0.0069 YYXZ= 0.0015 ZZXY= 0.0016 N-N= 2.251231711919D+02 E-N=-9.923933087849D+02 KE= 2.321691503411D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C6H10|LH2313|27-Nov -2015|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity integral=gri d=ultrafine||qts2_boat_opt_lh2313_restructured_631||0,1|C,-0.647290105 9,-2.7294632616,-0.0699612504|C,-1.4001724647,-1.5596269958,-0.1451344 86|C,-0.8642970906,-0.3581311068,-0.6036269005|C,0.6831820562,0.121131 14,0.8963835064|C,0.6029234238,-0.9396095495,1.7960482416|C,0.90028840 5,-2.2504619963,1.4296679403|H,-1.0912175843,-3.6306565259,0.345069285 |H,-2.2912921408,-1.5000675455,0.4817089896|H,-0.0278902492,-0.7996160 098,2.6752909721|H,1.6807615244,-2.4269163924,0.6941879773|H,0.7712608 287,-3.0540850815,2.1500932088|H,0.1204774833,-2.9097159691,-0.8177790 612|H,-1.4730740921,0.5423134031,-0.5936963217|H,-0.111229917,-0.38295 32168,-1.3869058181|H,1.4500239955,0.1011938698,0.1264363042|H,0.38862 73776,1.1187812982,1.2117269226||Version=EM64W-G09RevD.01|State=1-A|HF =-234.5430785|RMSD=8.275e-009|RMSF=3.317e-005|Dipole=0.0168884,-0.0023 321,-0.016801|Quadrupole=-0.8179163,1.4834009,-0.6654846,-0.7803633,-2 .4340094,-0.7609846|PG=C01 [X(C6H10)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 21:44:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.chk" ------------------------------------- qts2_boat_opt_lh2313_restructured_631 ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6472901059,-2.7294632616,-0.0699612504 C,0,-1.4001724647,-1.5596269958,-0.145134486 C,0,-0.8642970906,-0.3581311068,-0.6036269005 C,0,0.6831820562,0.12113114,0.8963835064 C,0,0.6029234238,-0.9396095495,1.7960482416 C,0,0.900288405,-2.2504619963,1.4296679403 H,0,-1.0912175843,-3.6306565259,0.345069285 H,0,-2.2912921408,-1.5000675455,0.4817089896 H,0,-0.0278902492,-0.7996160098,2.6752909721 H,0,1.6807615244,-2.4269163924,0.6941879773 H,0,0.7712608287,-3.0540850815,2.1500932088 H,0,0.1204774833,-2.9097159691,-0.8177790612 H,0,-1.4730740921,0.5423134031,-0.5936963217 H,0,-0.111229917,-0.3829532168,-1.3869058181 H,0,1.4500239955,0.1011938698,0.1264363042 H,0,0.3886273776,1.1187812982,1.2117269226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2078 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4913 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7404 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9398 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9367 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4683 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4397 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.279 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1405 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.137 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4864 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7348 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9463 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9188 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5126 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4291 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4785 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5298 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9118 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9562 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.726 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4282 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2934 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1273 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1306 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.484 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4866 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9235 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9469 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2009 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2416 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6608 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2183 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.978 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5795 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0042 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9807 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8899 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8956 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1195 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0099 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9778 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0072 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1366 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2092 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6404 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0215 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2341 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1972 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5353 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0181 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0241 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8491 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9017 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.0923 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0344 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9739 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.032 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1588 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1954 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2295 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0541 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5209 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6078 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1829 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2089 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 33.9896 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6447 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2154 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5861 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2204 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 -0.647290 -2.729463 -0.069961 2 6 0 -1.400172 -1.559627 -0.145134 3 6 0 -0.864297 -0.358131 -0.603627 4 6 0 0.683182 0.121131 0.896384 5 6 0 0.602923 -0.939610 1.796048 6 6 0 0.900288 -2.250462 1.429668 7 1 0 -1.091218 -3.630657 0.345069 8 1 0 -2.291292 -1.500068 0.481709 9 1 0 -0.027890 -0.799616 2.675291 10 1 0 1.680762 -2.426916 0.694188 11 1 0 0.771261 -3.054085 2.150093 12 1 0 0.120477 -2.909716 -0.817779 13 1 0 -1.473074 0.542313 -0.593696 14 1 0 -0.111230 -0.382953 -1.386906 15 1 0 1.450024 0.101194 0.126436 16 1 0 0.388627 1.118781 1.211727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393198 0.000000 3 C 2.440309 1.393187 0.000000 4 C 3.290876 2.872294 2.207808 0.000000 5 C 2.872038 2.857447 2.872158 1.393201 0.000000 6 C 2.207562 2.872173 3.290739 2.440488 1.393196 7 H 1.086955 2.150562 3.414812 4.186687 3.495309 8 H 2.125676 1.091134 2.125626 3.412878 3.227706 9 H 3.412386 3.227317 3.412593 2.125538 1.091142 10 H 2.468863 3.308898 3.527254 2.743828 2.141941 11 H 2.654488 3.495225 4.186430 3.414900 2.150510 12 H 1.086825 2.141861 2.743397 3.527184 3.308499 13 H 3.414783 2.150506 1.086972 2.654651 3.495245 14 H 2.743686 2.141945 1.086854 2.469535 3.309241 15 H 3.528444 3.309939 2.469829 1.086859 2.142068 16 H 4.186268 3.494960 2.654543 1.086973 2.150425 6 7 8 9 10 6 C 0.000000 7 H 2.654692 0.000000 8 H 3.412903 2.449134 0.000000 9 H 2.125570 3.817773 3.228842 0.000000 10 H 1.086833 3.042161 4.084288 3.080968 0.000000 11 H 1.086955 2.656948 3.818076 2.448899 1.827619 12 H 2.468550 1.827615 3.080976 4.083635 2.225674 13 H 4.186460 4.294272 2.448938 3.817802 4.519032 14 H 3.527584 3.808896 3.080964 4.084360 3.423444 15 H 2.744250 4.520223 4.085059 3.080966 2.601331 16 H 3.414835 5.049574 3.817494 2.448623 3.809124 11 12 13 14 15 11 H 0.000000 12 H 3.041813 0.000000 13 H 5.049703 3.808691 0.000000 14 H 4.519303 2.600408 1.827545 0.000000 15 H 3.809421 3.424152 3.042644 2.227581 0.000000 16 H 4.294153 4.518804 2.656652 3.042689 1.827540 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 1.103950 1.220037 -0.176952 2 6 0 1.428761 -0.000206 0.411694 3 6 0 1.103688 -1.220272 -0.177150 4 6 0 -1.104119 -1.220106 -0.176893 5 6 0 -1.428686 0.000248 0.411666 6 6 0 -1.103611 1.220382 -0.177056 7 1 0 1.328886 2.146976 0.344257 8 1 0 1.614669 -0.000350 1.486874 9 1 0 -1.614173 0.000328 1.486927 10 1 0 -1.112777 1.300502 -1.260893 11 1 0 -1.328062 2.147347 0.344317 12 1 0 1.112897 1.300018 -1.260794 13 1 0 1.328166 -2.147296 0.344141 14 1 0 1.113279 -1.300391 -1.261005 15 1 0 -1.114301 -1.300829 -1.260702 16 1 0 -1.328485 -2.146807 0.345021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418121 3.5652940 2.2794697 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1231711919 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured_631.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=19629291. 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(RB3LYP) = -234.543078541 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.10D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.69 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18444 -10.18443 -10.18443 -10.17267 Alpha occ. eigenvalues -- -10.17265 -0.79545 -0.75761 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56257 -0.52549 -0.47614 -0.44917 -0.43518 Alpha occ. eigenvalues -- -0.39891 -0.37910 -0.36747 -0.35441 -0.34034 Alpha occ. eigenvalues -- -0.33398 -0.22851 -0.21288 Alpha virt. eigenvalues -- 0.00188 0.00820 0.09660 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13487 0.14030 0.17728 0.18742 0.19102 Alpha virt. eigenvalues -- 0.19578 0.23227 0.23465 0.26878 0.32849 Alpha virt. eigenvalues -- 0.36263 0.40855 0.48513 0.49951 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55843 0.58263 0.60924 0.62007 Alpha virt. eigenvalues -- 0.64529 0.64806 0.67142 0.70483 0.72791 Alpha virt. eigenvalues -- 0.78206 0.79575 0.83970 0.85410 0.87105 Alpha virt. eigenvalues -- 0.87692 0.88175 0.89985 0.91140 0.92631 Alpha virt. eigenvalues -- 0.94167 0.95474 0.98043 1.01400 1.09257 Alpha virt. eigenvalues -- 1.13639 1.21484 1.21875 1.27767 1.42538 Alpha virt. eigenvalues -- 1.53022 1.53097 1.53255 1.60677 1.64529 Alpha virt. eigenvalues -- 1.73578 1.78224 1.81212 1.86667 1.89348 Alpha virt. eigenvalues -- 1.96337 2.01934 2.05451 2.05827 2.06347 Alpha virt. eigenvalues -- 2.07063 2.13663 2.17974 2.25913 2.26002 Alpha virt. eigenvalues -- 2.30130 2.31336 2.35448 2.50930 2.51911 Alpha virt. eigenvalues -- 2.56652 2.58130 2.76024 2.81149 2.85114 Alpha virt. eigenvalues -- 2.89346 4.11762 4.27089 4.29055 4.38709 Alpha virt. eigenvalues -- 4.42738 4.53567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092553 0.566572 -0.042822 -0.021173 -0.023247 0.107659 2 C 0.566572 4.723463 0.566561 -0.023244 -0.041463 -0.023252 3 C -0.042822 0.566561 5.092528 0.107644 -0.023251 -0.021172 4 C -0.021173 -0.023244 0.107644 5.092566 0.566550 -0.042842 5 C -0.023247 -0.041463 -0.023251 0.566550 4.723488 0.566583 6 C 0.107659 -0.023252 -0.021172 -0.042842 0.566583 5.092549 7 H 0.364845 -0.025864 0.005210 0.000206 0.000373 -0.007178 8 H -0.054243 0.377103 -0.054246 0.000341 -0.001127 0.000336 9 H 0.000335 -0.001125 0.000340 -0.054246 0.377101 -0.054245 10 H -0.013090 -0.001336 0.001182 -0.008927 -0.035412 0.370444 11 H -0.007181 0.000373 0.000207 0.005210 -0.025860 0.364847 12 H 0.370446 -0.035407 -0.008938 0.001183 -0.001340 -0.013092 13 H 0.005210 -0.025868 0.364843 -0.007176 0.000373 0.000207 14 H -0.008941 -0.035397 0.370442 -0.013047 -0.001338 0.001179 15 H 0.001177 -0.001332 -0.013045 0.370441 -0.035393 -0.008930 16 H 0.000207 0.000372 -0.007175 0.364843 -0.025866 0.005210 7 8 9 10 11 12 1 C 0.364845 -0.054243 0.000335 -0.013090 -0.007181 0.370446 2 C -0.025864 0.377103 -0.001125 -0.001336 0.000373 -0.035407 3 C 0.005210 -0.054246 0.000340 0.001182 0.000207 -0.008938 4 C 0.000206 0.000341 -0.054246 -0.008927 0.005210 0.001183 5 C 0.000373 -0.001127 0.377101 -0.035412 -0.025860 -0.001340 6 C -0.007178 0.000336 -0.054245 0.370444 0.364847 -0.013092 7 H 0.567486 -0.007036 0.000054 0.000859 -0.001466 -0.041534 8 H -0.007036 0.617674 -0.000313 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000313 0.617696 0.005753 -0.007041 -0.000051 10 H 0.000859 -0.000051 0.005753 0.575635 -0.041534 -0.003846 11 H -0.001466 0.000054 -0.007041 -0.041534 0.567480 0.000859 12 H -0.041534 0.005752 -0.000051 -0.003846 0.000859 0.575629 13 H -0.000208 -0.007042 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000172 -0.000008 0.005005 15 H -0.000008 -0.000051 0.005751 0.004998 -0.000054 -0.000172 16 H -0.000002 0.000054 -0.007048 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005210 -0.008941 0.001177 0.000207 2 C -0.025868 -0.035397 -0.001332 0.000372 3 C 0.364843 0.370442 -0.013045 -0.007175 4 C -0.007176 -0.013047 0.370441 0.364843 5 C 0.000373 -0.001338 -0.035393 -0.025866 6 C 0.000207 0.001179 -0.008930 0.005210 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007042 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007048 10 H -0.000008 -0.000172 0.004998 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005005 -0.000172 -0.000008 13 H 0.567523 -0.041547 0.000856 -0.001465 14 H -0.041547 0.575592 -0.003833 0.000857 15 H 0.000856 -0.003833 0.575578 -0.041548 16 H -0.001465 0.000857 -0.041548 0.567524 Mulliken charges: 1 1 C -0.338306 2 C -0.020158 3 C -0.338308 4 C -0.338329 5 C -0.020170 6 C -0.338306 7 H 0.144314 8 H 0.117043 9 H 0.117035 10 H 0.145559 11 H 0.144324 12 H 0.145569 13 H 0.144302 14 H 0.145560 15 H 0.145563 16 H 0.144307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 2 C 0.096884 3 C -0.048446 4 C -0.048459 5 C 0.096865 6 C -0.048422 APT charges: 1 1 C 0.081276 2 C -0.121907 3 C 0.081337 4 C 0.081339 5 C -0.121893 6 C 0.081309 7 H -0.008533 8 H 0.004178 9 H 0.004143 10 H -0.013878 11 H -0.008539 12 H -0.013875 13 H -0.008568 14 H -0.013903 15 H -0.013896 16 H -0.008591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058868 2 C -0.117729 3 C 0.058866 4 C 0.058852 5 C -0.117750 6 C 0.058892 Electronic spatial extent (au): = 605.6914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= -0.0608 Tot= 0.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4873 YY= -35.5667 ZZ= -35.6109 XY= 0.0009 XZ= 0.0012 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5990 YY= 2.3216 ZZ= 2.2774 XY= 0.0009 XZ= 0.0012 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= 0.0033 ZZZ= -1.2133 XYY= 0.0013 XXY= -0.0007 XXZ= 2.5248 XZZ= -0.0007 YZZ= -0.0017 YYZ= 1.5484 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.3621 YYYY= -319.1388 ZZZZ= -94.8282 XXXY= 0.0063 XXXZ= 0.0082 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0029 ZZZY= 0.0011 XXYY= -119.5222 XXZZ= -79.0515 YYZZ= -70.2666 XXYZ= 0.0069 YYXZ= 0.0015 ZZXY= 0.0016 N-N= 2.251231711919D+02 E-N=-9.923933084225D+02 KE= 2.321691502148D+02 Exact polarizability: 72.832 0.002 80.978 0.003 0.001 55.246 Approx polarizability: 124.968 0.005 140.218 0.006 0.002 81.669 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 --- -531.4509 -10.3760 -0.0005 -0.0004 0.0006 4.8860 Low frequencies --- 5.6900 133.8424 259.6080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5812522 1.2022437 0.5231406 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 -- -531.4509 133.8423 259.6080 Red. masses -- 9.1875 2.2402 6.7925 Frc consts -- 1.5289 0.0236 0.2697 IR Inten -- 0.3334 0.0000 0.2909 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 3 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 4 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 5 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 7 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.02 10 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 11 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.15 -0.03 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.15 -0.04 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 15 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 16 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 338.7440 382.6046 400.3740 Red. masses -- 4.4911 2.0916 2.0882 Frc consts -- 0.3036 0.1804 0.1972 IR Inten -- 0.0000 5.5055 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.08 -0.01 0.08 -0.04 0.03 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.11 3 6 -0.21 0.16 0.05 -0.08 0.01 0.08 -0.04 -0.03 0.05 4 6 -0.21 -0.16 -0.05 -0.08 -0.01 -0.08 0.04 -0.04 0.05 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.17 0.00 -0.11 6 6 0.21 -0.16 0.05 -0.08 0.01 -0.08 0.04 0.04 0.05 7 1 0.24 0.15 -0.04 -0.02 0.00 0.05 0.07 -0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.06 0.52 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.06 -0.52 0.00 -0.17 10 1 0.21 -0.16 0.05 -0.26 -0.01 -0.09 0.18 0.17 0.06 11 1 0.24 -0.15 0.04 -0.02 0.00 -0.05 -0.07 -0.02 0.10 12 1 0.21 0.16 -0.05 -0.26 0.01 0.09 -0.18 0.16 0.06 13 1 -0.24 0.15 0.04 -0.02 0.00 0.05 0.07 0.02 0.10 14 1 -0.21 0.16 0.05 -0.26 -0.01 0.09 -0.18 -0.16 0.06 15 1 -0.21 -0.16 -0.05 -0.26 0.01 -0.09 0.18 -0.17 0.06 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.05 -0.07 0.02 0.10 7 8 9 A A A Frequencies -- 403.1695 436.2657 746.6105 Red. masses -- 1.7304 1.8296 1.4153 Frc consts -- 0.1657 0.2052 0.4648 IR Inten -- 2.7952 0.0486 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.12 -0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 0.03 -0.01 5 6 0.02 0.00 -0.12 0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 -0.03 -0.01 7 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 -0.38 -0.02 0.13 8 1 0.06 0.00 0.11 -0.26 0.00 -0.06 -0.23 0.00 0.06 9 1 0.07 0.00 -0.11 0.26 0.00 -0.06 0.23 0.00 0.06 10 1 -0.06 0.37 0.06 -0.10 0.34 0.04 -0.21 0.08 -0.01 11 1 0.02 -0.04 0.28 0.01 -0.03 0.26 0.38 -0.02 0.13 12 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 0.21 0.08 -0.01 13 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 -0.38 0.02 0.13 14 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 0.22 -0.08 -0.01 15 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 -0.22 -0.08 -0.01 16 1 0.02 0.04 0.28 0.01 0.03 0.26 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 767.5118 783.5863 833.3201 Red. masses -- 1.4562 1.1047 1.0995 Frc consts -- 0.5054 0.3996 0.4498 IR Inten -- 39.6570 2.2451 22.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 7 1 -0.39 0.01 0.06 0.30 0.07 -0.20 -0.37 0.06 0.01 8 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 0.02 0.28 -0.19 0.03 0.32 -0.06 0.02 11 1 -0.39 -0.01 -0.06 -0.30 0.07 -0.20 0.37 0.06 0.01 12 1 0.14 0.03 -0.02 -0.28 -0.19 0.03 -0.32 -0.06 0.02 13 1 -0.39 -0.01 0.06 -0.30 0.07 0.19 0.37 0.06 -0.01 14 1 0.14 -0.03 -0.02 0.28 -0.18 -0.03 0.32 -0.06 -0.02 15 1 0.14 0.03 0.02 -0.28 -0.18 -0.03 -0.32 -0.06 -0.02 16 1 -0.39 0.01 -0.06 0.30 0.07 0.19 -0.37 0.06 -0.01 13 14 15 A A A Frequencies -- 863.9260 961.4712 981.2314 Red. masses -- 1.1922 1.0619 1.2466 Frc consts -- 0.5243 0.5784 0.7072 IR Inten -- 0.0000 0.0000 2.4855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.01 0.01 0.03 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.03 0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 4 6 0.00 0.03 -0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.03 0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 7 1 -0.30 -0.08 0.17 -0.21 0.17 -0.16 0.35 -0.01 -0.08 8 1 0.00 0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.29 0.00 0.06 10 1 0.29 -0.16 0.05 0.22 0.28 -0.01 -0.27 -0.02 0.00 11 1 -0.30 0.08 -0.17 -0.21 -0.17 0.16 -0.35 -0.01 -0.08 12 1 0.29 0.16 -0.05 0.22 -0.28 0.01 0.27 -0.02 0.00 13 1 0.30 -0.08 -0.17 0.21 0.17 0.16 0.35 0.01 -0.08 14 1 -0.29 0.16 0.05 -0.22 -0.28 -0.01 0.27 0.03 0.00 15 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 -0.27 0.03 0.00 16 1 0.30 0.08 0.17 0.21 -0.17 -0.16 -0.35 0.01 -0.08 16 17 18 A A A Frequencies -- 990.9389 1012.8781 1020.4832 Red. masses -- 1.0820 1.3831 1.2406 Frc consts -- 0.6260 0.8361 0.7612 IR Inten -- 0.0898 0.2525 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 3 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 4 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 6 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 7 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.06 -0.03 8 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 10 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 11 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.06 0.03 12 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 13 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 14 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 15 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 16 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 19 20 21 A A A Frequencies -- 1037.5518 1039.9225 1079.8781 Red. masses -- 1.4061 1.4092 1.3612 Frc consts -- 0.8918 0.8979 0.9352 IR Inten -- 0.1362 42.6997 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.00 -0.08 -0.03 -0.01 0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 4 6 0.01 0.09 -0.02 0.00 -0.08 0.03 0.01 -0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 -0.09 -0.02 0.00 0.08 0.03 0.01 0.08 -0.01 7 1 0.12 -0.24 0.20 -0.13 -0.18 0.20 -0.13 0.16 -0.10 8 1 0.33 0.00 -0.07 0.44 0.00 -0.09 0.41 0.00 -0.03 9 1 -0.33 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.25 0.08 0.00 0.21 -0.07 0.01 -0.32 -0.03 -0.03 11 1 -0.12 -0.24 0.20 -0.13 0.18 -0.20 0.13 0.17 -0.11 12 1 0.25 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 13 1 0.12 0.24 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 14 1 0.25 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 15 1 -0.25 -0.08 0.00 0.20 0.07 0.01 -0.32 0.03 -0.03 16 1 -0.12 0.24 0.20 -0.13 -0.18 -0.20 0.13 -0.17 -0.11 22 23 24 A A A Frequencies -- 1080.7737 1284.9999 1287.2902 Red. masses -- 1.3351 1.3791 2.1692 Frc consts -- 0.9188 1.3417 2.1179 IR Inten -- 7.0422 0.8790 0.2226 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 7 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.55 0.00 -0.06 0.00 0.18 10 1 -0.36 -0.09 -0.02 -0.18 -0.20 0.04 0.05 0.43 -0.07 11 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 12 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.04 -0.42 0.06 13 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 14 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.05 0.43 0.07 15 1 -0.36 0.09 -0.02 0.18 -0.21 -0.05 0.05 -0.43 -0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.03 -0.02 25 26 27 A A A Frequencies -- 1294.2315 1304.6365 1447.7161 Red. masses -- 2.0129 1.2584 1.3215 Frc consts -- 1.9865 1.2620 1.6319 IR Inten -- 0.5677 0.0000 4.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.03 0.05 -0.01 -0.01 -0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 -0.02 -0.09 -0.02 -0.03 -0.05 0.01 -0.01 0.03 4 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 5 6 -0.04 0.00 0.16 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 11 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 12 1 -0.16 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 13 1 0.09 0.04 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 14 1 -0.16 -0.42 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 15 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 16 1 -0.09 0.04 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.4425 1543.2462 1557.0728 Red. masses -- 1.1884 1.3403 1.2932 Frc consts -- 1.4914 1.8807 1.8473 IR Inten -- 0.0000 0.3464 5.4466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 0.01 -0.06 0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 -0.02 0.00 -0.03 3 6 0.01 -0.01 -0.02 0.01 0.07 0.04 0.01 0.06 0.04 4 6 0.01 0.01 0.02 0.01 -0.07 -0.04 -0.01 0.06 0.04 5 6 0.00 0.08 0.00 -0.02 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 -0.01 -0.06 0.04 7 1 -0.03 0.19 -0.31 -0.03 0.15 -0.33 -0.02 0.15 -0.33 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 -0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 -0.07 0.31 0.06 11 1 -0.03 -0.20 0.31 -0.03 -0.15 0.33 0.02 0.15 -0.33 12 1 0.05 0.28 0.03 0.05 0.31 0.07 0.07 0.31 0.06 13 1 0.03 0.19 0.31 -0.03 -0.16 -0.33 -0.02 -0.15 -0.33 14 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 0.07 -0.31 0.06 15 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 -0.07 -0.31 0.06 16 1 0.03 -0.20 -0.31 -0.03 0.16 0.33 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1574.9947 1638.8564 3133.5869 Red. masses -- 1.8768 3.4716 1.0846 Frc consts -- 2.7429 5.4937 6.2748 IR Inten -- 0.1984 0.0000 8.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 7 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.09 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.66 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.69 10 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.02 11 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.02 13 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.09 0.06 14 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.02 15 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.02 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3136.9234 3147.5747 3151.6913 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2944 6.1770 6.2109 IR Inten -- 33.3228 0.0038 10.5111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 0.06 0.26 0.15 8 1 0.12 0.00 0.69 0.00 0.00 0.00 0.02 0.00 0.12 9 1 -0.12 0.00 0.67 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.38 -0.01 -0.02 0.40 11 1 0.02 -0.08 -0.05 0.06 -0.26 -0.16 0.06 -0.26 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.38 -0.01 0.02 -0.39 13 1 -0.02 0.09 -0.05 -0.06 0.27 -0.16 0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 -0.02 -0.38 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 0.02 0.38 16 1 0.02 0.09 -0.05 -0.06 -0.27 0.16 0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3156.6960 3162.4353 3225.9243 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1953 6.2433 6.8461 IR Inten -- 31.4660 5.3355 0.0108 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 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.05 4 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.02 0.04 7 1 -0.07 -0.28 -0.17 0.07 0.29 0.17 0.07 0.30 0.17 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.01 10 1 0.00 -0.02 0.36 0.01 0.02 -0.37 0.00 0.02 -0.28 11 1 0.06 -0.28 -0.17 -0.07 0.29 0.17 0.07 -0.30 -0.17 12 1 0.00 -0.02 0.36 -0.01 0.02 -0.37 0.00 -0.02 0.28 13 1 0.07 -0.29 0.17 0.06 -0.28 0.16 -0.08 0.36 -0.20 14 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.34 15 1 0.00 -0.02 -0.37 0.01 -0.02 -0.35 0.00 0.03 0.34 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.16 -0.08 -0.36 0.20 40 41 42 A A A Frequencies -- 3227.0759 3237.0302 3240.8327 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8453 6.8830 6.8958 IR Inten -- 1.1515 14.5562 48.3249 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 0.01 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 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -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 -0.01 0.02 0.04 7 1 0.08 0.36 0.20 0.07 0.30 0.17 -0.07 -0.31 -0.17 8 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 0.03 -0.34 0.00 -0.03 0.32 0.00 0.03 -0.35 11 1 0.08 -0.36 -0.20 -0.07 0.30 0.17 0.07 -0.31 -0.17 12 1 0.00 -0.03 0.34 0.00 -0.03 0.33 0.00 0.03 -0.35 13 1 0.07 -0.29 0.16 -0.08 0.32 -0.18 -0.07 0.29 -0.16 14 1 0.00 0.02 0.28 0.00 -0.03 -0.35 0.00 -0.03 -0.33 15 1 0.00 -0.02 -0.28 0.00 -0.03 -0.35 0.00 -0.03 -0.33 16 1 0.07 0.29 -0.16 0.08 0.32 -0.18 0.07 0.29 -0.16 ------------------- - 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 -- 406.30742 506.19702 791.73733 X 1.00000 0.00006 0.00000 Y -0.00006 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21317 0.17111 0.10940 Rotational constants (GHZ): 4.44181 3.56529 2.27947 1 imaginary frequencies ignored. Zero-point vibrational energy 369448.4 (Joules/Mol) 88.30029 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.57 373.52 487.38 550.48 576.05 (Kelvin) 580.07 627.69 1074.20 1104.28 1127.40 1198.96 1243.00 1383.34 1411.77 1425.74 1457.30 1468.25 1492.80 1496.21 1553.70 1554.99 1848.83 1852.12 1862.11 1877.08 2082.94 2099.81 2220.38 2240.28 2266.06 2357.95 4508.53 4513.33 4528.65 4534.58 4541.78 4550.03 4641.38 4643.04 4657.36 4662.83 Zero-point correction= 0.140715 (Hartree/Particle) Thermal correction to Energy= 0.147062 Thermal correction to Enthalpy= 0.148006 Thermal correction to Gibbs Free Energy= 0.111288 Sum of electronic and zero-point Energies= -234.402363 Sum of electronic and thermal Energies= -234.396017 Sum of electronic and thermal Enthalpies= -234.395072 Sum of electronic and thermal Free Energies= -234.431790 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.283 24.538 77.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.505 18.576 11.560 Vibration 1 0.613 1.920 2.890 Vibration 2 0.668 1.746 1.664 Vibration 3 0.719 1.598 1.218 Vibration 4 0.752 1.507 1.029 Vibration 5 0.766 1.469 0.961 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.647285D-51 -51.188905 -117.866809 Total V=0 0.343224D+14 13.535578 31.166820 Vib (Bot) 0.153311D-63 -63.814426 -146.938146 Vib (Bot) 1 0.152169D+01 0.182326 0.419820 Vib (Bot) 2 0.748317D+00 -0.125914 -0.289928 Vib (Bot) 3 0.548592D+00 -0.260751 -0.600400 Vib (Bot) 4 0.471703D+00 -0.326332 -0.751406 Vib (Bot) 5 0.445053D+00 -0.351588 -0.809562 Vib (Bot) 6 0.441060D+00 -0.355502 -0.818574 Vib (Bot) 7 0.397427D+00 -0.400742 -0.922744 Vib (V=0) 0.812936D+01 0.910056 2.095482 Vib (V=0) 1 0.210173D+01 0.322577 0.742760 Vib (V=0) 2 0.139999D+01 0.146124 0.336464 Vib (V=0) 3 0.124226D+01 0.094213 0.216934 Vib (V=0) 4 0.118739D+01 0.074593 0.171757 Vib (V=0) 5 0.116938D+01 0.067956 0.156475 Vib (V=0) 6 0.116673D+01 0.066972 0.154208 Vib (V=0) 7 0.113871D+01 0.056412 0.129895 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144452D+06 5.159724 11.880704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069401 0.000006304 -0.000010899 2 6 -0.000039045 0.000008672 0.000099671 3 6 0.000066562 0.000043875 -0.000021620 4 6 0.000003729 0.000021158 -0.000062522 5 6 -0.000116608 -0.000005870 0.000047683 6 6 0.000007836 -0.000010220 -0.000060793 7 1 -0.000001238 -0.000003779 0.000002822 8 1 -0.000002666 -0.000006671 -0.000005637 9 1 0.000008874 -0.000003455 0.000003374 10 1 0.000007845 0.000007291 0.000005684 11 1 0.000008782 -0.000002687 0.000005273 12 1 -0.000011740 -0.000004753 -0.000015488 13 1 -0.000002171 -0.000005655 -0.000002493 14 1 0.000018754 -0.000009831 0.000029700 15 1 -0.000035087 -0.000034254 -0.000019537 16 1 0.000016772 -0.000000125 0.000004781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116608 RMS 0.000033167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081181 RMS 0.000018954 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 --- -0.03675 0.00226 0.00729 0.00805 0.01304 Eigenvalues --- 0.01451 0.02370 0.02473 0.02970 0.03101 Eigenvalues --- 0.03785 0.03886 0.04153 0.04855 0.05273 Eigenvalues --- 0.05337 0.05491 0.05491 0.05607 0.05873 Eigenvalues --- 0.06524 0.06988 0.07597 0.10538 0.10792 Eigenvalues --- 0.12094 0.13105 0.17780 0.34674 0.34921 Eigenvalues --- 0.35538 0.35675 0.35864 0.36067 0.36093 Eigenvalues --- 0.36133 0.36159 0.36376 0.37901 0.43317 Eigenvalues --- 0.43577 0.51533 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 -0.57651 0.57630 0.11777 -0.11777 0.11773 D41 D18 D33 D5 D38 1 -0.11767 0.11548 -0.11547 0.11547 -0.11541 Angle between quadratic step and forces= 44.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057662 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00002 0.00000 0.00012 0.00012 2.63288 R2 4.17169 -0.00005 0.00000 -0.00191 -0.00191 4.16978 R3 2.05405 0.00000 0.00000 0.00003 0.00003 2.05408 R4 2.05380 0.00000 0.00000 0.00002 0.00002 2.05383 R5 2.63274 0.00003 0.00000 0.00014 0.00014 2.63288 R6 2.06195 0.00000 0.00000 -0.00003 -0.00003 2.06192 R7 4.17215 -0.00008 0.00000 -0.00237 -0.00237 4.16978 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R10 2.63277 0.00002 0.00000 0.00011 0.00011 2.63288 R11 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63276 0.00001 0.00000 0.00012 0.00012 2.63288 R14 2.06196 0.00000 0.00000 -0.00004 -0.00004 2.06192 R15 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R16 2.05405 0.00000 0.00000 0.00003 0.00003 2.05408 A1 1.80626 0.00000 0.00000 0.00003 0.00003 1.80630 A2 2.08986 0.00000 0.00000 -0.00008 -0.00008 2.08979 A3 2.07589 -0.00001 0.00000 -0.00018 -0.00018 2.07571 A4 1.77913 -0.00001 0.00000 0.00002 0.00002 1.77915 A5 1.57897 0.00002 0.00000 0.00074 0.00074 1.57971 A6 1.99735 0.00000 0.00000 -0.00013 -0.00013 1.99722 A7 2.13417 -0.00006 0.00000 -0.00051 -0.00051 2.13366 A8 2.04449 0.00003 0.00000 0.00019 0.00019 2.04467 A9 2.04443 0.00003 0.00000 0.00025 0.00025 2.04467 A10 1.80618 0.00000 0.00000 0.00012 0.00012 1.80630 A11 2.08977 0.00000 0.00000 0.00002 0.00002 2.08979 A12 2.07601 -0.00001 0.00000 -0.00030 -0.00030 2.07571 A13 1.77882 -0.00001 0.00000 0.00033 0.00033 1.77915 A14 1.57974 -0.00001 0.00000 -0.00004 -0.00004 1.57971 A15 1.99716 0.00001 0.00000 0.00005 0.00005 1.99722 A16 1.80604 0.00001 0.00000 0.00026 0.00026 1.80630 A17 1.58004 -0.00002 0.00000 -0.00034 -0.00034 1.57971 A18 1.77870 0.00000 0.00000 0.00045 0.00045 1.77915 A19 2.07618 0.00000 0.00000 -0.00047 -0.00047 2.07571 A20 2.08961 0.00000 0.00000 0.00018 0.00018 2.08979 A21 1.99715 0.00001 0.00000 0.00007 0.00007 1.99722 A22 2.13442 -0.00006 0.00000 -0.00076 -0.00076 2.13366 A23 2.04426 0.00003 0.00000 0.00042 0.00042 2.04467 A24 2.04431 0.00003 0.00000 0.00036 0.00036 2.04467 A25 1.80614 0.00001 0.00000 0.00016 0.00016 1.80630 A26 1.57929 0.00001 0.00000 0.00042 0.00042 1.57971 A27 1.77890 0.00000 0.00000 0.00025 0.00025 1.77915 A28 2.07601 -0.00001 0.00000 -0.00030 -0.00030 2.07571 A29 2.08978 0.00000 0.00000 0.00000 0.00000 2.08979 A30 1.99735 0.00000 0.00000 -0.00013 -0.00013 1.99721 D1 1.12052 0.00002 0.00000 0.00010 0.00010 1.12062 D2 -1.64483 0.00000 0.00000 0.00026 0.00026 -1.64456 D3 3.08331 0.00001 0.00000 0.00011 0.00011 3.08342 D4 0.31797 -0.00001 0.00000 0.00027 0.00027 0.31824 D5 -0.59303 0.00000 0.00000 -0.00074 -0.00074 -0.59376 D6 2.92481 -0.00002 0.00000 -0.00057 -0.00057 2.92424 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -2.09406 0.00000 0.00000 0.00010 0.00010 -2.09396 D9 2.17974 0.00000 0.00000 0.00011 0.00011 2.17985 D10 -2.17984 0.00000 0.00000 -0.00001 -0.00001 -2.17985 D11 2.00921 0.00000 0.00000 0.00016 0.00016 2.00938 D12 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D13 2.09401 0.00000 0.00000 -0.00005 -0.00005 2.09396 D14 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D15 -2.00951 0.00000 0.00000 0.00013 0.00013 -2.00938 D16 -1.12066 -0.00002 0.00000 0.00004 0.00004 -1.12062 D17 -3.08296 -0.00002 0.00000 -0.00047 -0.00047 -3.08342 D18 0.59379 -0.00003 0.00000 -0.00002 -0.00002 0.59376 D19 1.64469 0.00000 0.00000 -0.00013 -0.00013 1.64456 D20 -0.31760 0.00000 0.00000 -0.00064 -0.00064 -0.31824 D21 -2.92404 -0.00002 0.00000 -0.00020 -0.00020 -2.92424 D22 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D23 2.09482 -0.00001 0.00000 -0.00086 -0.00086 2.09396 D24 -2.17903 -0.00001 0.00000 -0.00082 -0.00082 -2.17985 D25 2.17995 0.00000 0.00000 -0.00010 -0.00010 2.17985 D26 -2.00874 -0.00001 0.00000 -0.00064 -0.00064 -2.00938 D27 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D28 -2.09394 0.00001 0.00000 -0.00002 -0.00002 -2.09396 D29 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D30 2.00990 0.00000 0.00000 -0.00052 -0.00052 2.00938 D31 1.12042 0.00002 0.00000 0.00020 0.00020 1.12062 D32 -1.64462 0.00000 0.00000 0.00005 0.00005 -1.64456 D33 -0.59436 0.00004 0.00000 0.00059 0.00059 -0.59376 D34 2.92379 0.00002 0.00000 0.00045 0.00045 2.92424 D35 3.08239 0.00003 0.00000 0.00104 0.00104 3.08342 D36 0.31735 0.00001 0.00000 0.00089 0.00089 0.31824 D37 -1.12066 -0.00002 0.00000 0.00004 0.00004 -1.12062 D38 0.59323 -0.00001 0.00000 0.00053 0.00053 0.59376 D39 -3.08303 -0.00002 0.00000 -0.00039 -0.00039 -3.08342 D40 1.64437 0.00001 0.00000 0.00020 0.00020 1.64456 D41 -2.92493 0.00002 0.00000 0.00069 0.00069 -2.92424 D42 -0.31801 0.00000 0.00000 -0.00023 -0.00023 -0.31824 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002641 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-2.872588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C6H10|LH2313|27-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||qts2_boat_opt_lh2313_restructured_631||0,1|C,-0.6472901059,- 2.7294632616,-0.0699612504|C,-1.4001724647,-1.5596269958,-0.145134486| C,-0.8642970906,-0.3581311068,-0.6036269005|C,0.6831820562,0.12113114, 0.8963835064|C,0.6029234238,-0.9396095495,1.7960482416|C,0.900288405,- 2.2504619963,1.4296679403|H,-1.0912175843,-3.6306565259,0.345069285|H, -2.2912921408,-1.5000675455,0.4817089896|H,-0.0278902492,-0.7996160098 ,2.6752909721|H,1.6807615244,-2.4269163924,0.6941879773|H,0.7712608287 ,-3.0540850815,2.1500932088|H,0.1204774833,-2.9097159691,-0.8177790612 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Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 21:47:28 2015.