Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6084. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04307 -2.7604 0.42161 H 0.56909 -2.9021 1.37561 H 1.43927 -3.64046 -0.04816 C 1.13581 -1.57262 -0.13764 H 1.6183 -1.47018 -1.09497 C 0.58695 -0.29726 0.45314 H 0.16981 -0.43784 1.44458 H 1.3315 0.49017 0.51664 C -0.5008 0.04224 -0.60166 H -1.49519 0.08183 -0.16998 H -0.30623 1.00132 -1.07148 C -0.31904 -1.11854 -1.54842 H 0.63241 -1.16247 -2.05099 C -1.21687 -2.05505 -1.76988 H -2.17703 -2.04501 -1.28732 H -1.03202 -2.86914 -2.44459 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51146 0.04556 -0.61199 H -1.50585 0.08516 -0.18032 H -0.31689 1.00465 -1.08182 C -0.3297 -1.11522 -1.55876 H 0.62175 -1.15914 -2.06133 C -1.22753 -2.05172 -1.78022 H -2.18769 -2.04168 -1.29766 H -1.04268 -2.86582 -2.45492 C 1.03241 -2.75708 0.41127 H 0.55843 -2.89877 1.36528 H 1.42861 -3.63713 -0.0585 C 1.12515 -1.56929 -0.14798 H 1.60764 -1.46685 -1.10531 C 0.57629 -0.29393 0.4428 H 1.32084 0.4935 0.5063 H 0.15915 -0.43451 1.43425 Iteration 1 RMS(Cart)= 0.07317057 RMS(Int)= 0.72970468 Iteration 2 RMS(Cart)= 0.04883049 RMS(Int)= 0.72236422 Iteration 3 RMS(Cart)= 0.04625370 RMS(Int)= 0.71871226 Iteration 4 RMS(Cart)= 0.04178754 RMS(Int)= 0.71827769 Iteration 5 RMS(Cart)= 0.03767444 RMS(Int)= 0.72015849 Iteration 6 RMS(Cart)= 0.03448502 RMS(Int)= 0.72337471 Iteration 7 RMS(Cart)= 0.02892782 RMS(Int)= 0.72608343 Iteration 8 RMS(Cart)= 0.01096440 RMS(Int)= 0.72729610 Iteration 9 RMS(Cart)= 0.00981287 RMS(Int)= 0.72803825 Iteration 10 RMS(Cart)= 0.00960728 RMS(Int)= 0.72878302 Iteration 11 RMS(Cart)= 0.00948124 RMS(Int)= 0.72971794 Iteration 12 RMS(Cart)= 0.00917699 RMS(Int)= 0.73091973 Iteration 13 RMS(Cart)= 0.00670360 RMS(Int)= 0.73214938 Iteration 14 RMS(Cart)= 0.00565066 RMS(Int)= 0.73328924 Iteration 15 RMS(Cart)= 0.00515662 RMS(Int)= 0.73443534 Iteration 16 RMS(Cart)= 0.00481130 RMS(Int)= 0.73559153 Iteration 17 RMS(Cart)= 0.00447821 RMS(Int)= 0.73674323 Iteration 18 RMS(Cart)= 0.00413257 RMS(Int)= 0.73787196 Iteration 19 RMS(Cart)= 0.00377964 RMS(Int)= 0.73896149 Iteration 20 RMS(Cart)= 0.00343026 RMS(Int)= 0.73999950 Iteration 21 RMS(Cart)= 0.00309492 RMS(Int)= 0.74097774 Iteration 22 RMS(Cart)= 0.00278205 RMS(Int)= 0.74189170 Iteration 23 RMS(Cart)= 0.00249745 RMS(Int)= 0.74273994 Iteration 24 RMS(Cart)= 0.00224311 RMS(Int)= 0.74352305 Iteration 25 RMS(Cart)= 0.00202153 RMS(Int)= 0.74424392 Iteration 26 RMS(Cart)= 0.00183133 RMS(Int)= 0.74490653 Iteration 27 RMS(Cart)= 0.00166993 RMS(Int)= 0.74551541 Iteration 28 RMS(Cart)= 0.00145242 RMS(Int)= 0.74602910 Iteration 29 RMS(Cart)= 0.00111171 RMS(Int)= 0.74630474 Iteration 30 RMS(Cart)= 0.00101625 RMS(Int)= 0.74647487 Iteration 31 RMS(Cart)= 0.00080419 RMS(Int)= 0.74659495 Iteration 32 RMS(Cart)= 0.00065644 RMS(Int)= 0.74668422 Iteration 33 RMS(Cart)= 0.00054121 RMS(Int)= 0.74675343 Iteration 34 RMS(Cart)= 0.00044898 RMS(Int)= 0.74680843 Iteration 35 RMS(Cart)= 0.00037367 RMS(Int)= 0.74685282 Iteration 36 RMS(Cart)= 0.00031151 RMS(Int)= 0.74688900 Iteration 37 RMS(Cart)= 0.00025989 RMS(Int)= 0.74691866 Iteration 38 RMS(Cart)= 0.00021690 RMS(Int)= 0.74694310 Iteration 39 RMS(Cart)= 0.00018104 RMS(Int)= 0.74696328 Iteration 40 RMS(Cart)= 0.00015112 RMS(Int)= 0.74697998 Iteration 41 RMS(Cart)= 0.00012615 RMS(Int)= 0.74699381 Iteration 42 RMS(Cart)= 0.00010531 RMS(Int)= 0.74700529 Iteration 43 RMS(Cart)= 0.00008791 RMS(Int)= 0.74701481 Iteration 44 RMS(Cart)= 0.00007339 RMS(Int)= 0.74702271 Iteration 45 RMS(Cart)= 0.00006127 RMS(Int)= 0.74702928 Iteration 46 RMS(Cart)= 0.00005115 RMS(Int)= 0.74703474 Iteration 47 RMS(Cart)= 0.00004271 RMS(Int)= 0.74703927 Iteration 48 RMS(Cart)= 0.00003566 RMS(Int)= 0.74704303 Iteration 49 RMS(Cart)= 0.00002977 RMS(Int)= 0.74704616 Iteration 50 RMS(Cart)= 0.00002486 RMS(Int)= 0.74704877 Iteration 51 RMS(Cart)= 0.00002076 RMS(Int)= 0.74705093 Iteration 52 RMS(Cart)= 0.00001734 RMS(Int)= 0.74705273 Iteration 53 RMS(Cart)= 0.00001448 RMS(Int)= 0.74705422 Iteration 54 RMS(Cart)= 0.00001209 RMS(Int)= 0.74705546 Iteration 55 RMS(Cart)= 0.00001010 RMS(Int)= 0.74705650 Iteration 56 RMS(Cart)= 0.00000844 RMS(Int)= 0.74705736 Iteration 57 RMS(Cart)= 0.00000705 RMS(Int)= 0.74705807 Iteration 58 RMS(Cart)= 0.00000589 RMS(Int)= 0.74705866 Iteration 59 RMS(Cart)= 0.00000492 RMS(Int)= 0.74705916 Iteration 60 RMS(Cart)= 0.00000411 RMS(Int)= 0.74705957 Iteration 61 RMS(Cart)= 0.00000343 RMS(Int)= 0.74705991 Iteration 62 RMS(Cart)= 0.00000287 RMS(Int)= 0.74706019 Iteration 63 RMS(Cart)= 0.00000240 RMS(Int)= 0.74706043 Iteration 64 RMS(Cart)= 0.00000200 RMS(Int)= 0.74706063 Iteration 65 RMS(Cart)= 0.00000167 RMS(Int)= 0.74706079 Iteration 66 RMS(Cart)= 0.00000140 RMS(Int)= 0.74706093 Iteration 67 RMS(Cart)= 0.00000117 RMS(Int)= 0.74706104 Iteration 68 RMS(Cart)= 0.00000098 RMS(Int)= 0.74706113 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.74706121 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.74706128 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.74706133 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.74706138 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.74706141 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.74706145 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.74706147 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.74706149 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.74706151 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0308 2.0404 0.0096 0.0096 2 2.0284 2.0399 0.0115 0.0115 1.0000 3 2.4871 2.6907 0.1822 0.2035 1.1174 4 6.0964 4.5199 -1.5811 -1.5765 0.9971 5 2.0351 2.0351 0.0000 0.0000 6 2.8514 2.6861 -0.1822 -0.1653 0.9074 7 2.0499 2.0404 -0.0096 -0.0096 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.9343 4.5104 1.5811 1.5761 0.9969 10 2.0499 2.0404 -0.0096 -0.0096 11 2.0514 2.0399 -0.0115 -0.0115 1.0000 12 2.8514 2.6540 -0.1822 -0.1975 1.0841 13 2.0351 2.0351 0.0000 0.0000 14 2.4871 2.6464 0.1822 0.1593 0.8744 15 2.0308 2.0411 0.0103 0.0103 1.0000 16 2.0284 2.0392 0.0108 0.0108 1.0000 17 2.0300 2.0058 -0.0750 -0.0242 0.3226 18 2.1262 2.1069 -0.0784 -0.0193 0.2464 19 1.8996 1.9259 0.0304 0.0263 0.8660 20 2.1270 2.1043 -0.0797 -0.0226 0.2842 21 1.7118 1.7456 0.1145 0.0338 0.2953 22 1.1190 1.3875 0.3132 0.2686 0.8575 23 2.0888 2.0462 -0.0364 -0.0427 1.1712 24 2.1783 2.1931 0.0000 0.0148 25 2.0160 2.0439 0.0364 0.0279 0.7660 26 1.9695 2.0650 0.0784 0.0956 1.2192 27 1.9676 2.0933 0.0797 0.1257 1.5772 28 1.7453 1.4672 -0.3132 -0.2781 0.8880 29 1.8800 1.9490 0.0750 0.0690 0.9203 30 1.9604 1.9186 -0.0304 -0.0418 1.3749 31 1.9408 1.8935 -0.1145 -0.0473 0.4132 32 1.9604 1.9203 -0.0304 -0.0401 1.3177 33 1.9408 1.9090 -0.1145 -0.0318 0.2775 34 1.7453 1.4113 -0.3132 -0.3341 1.0667 35 1.8800 1.9476 0.0750 0.0676 0.9018 36 1.9695 2.0869 0.0784 0.1174 1.4978 37 1.9676 2.0966 0.0797 0.1290 1.6186 38 2.0160 2.0427 0.0364 0.0267 0.7345 39 2.1783 2.1864 0.0000 0.0081 40 2.0888 2.0526 -0.0364 -0.0362 0.9953 41 1.1190 1.4883 0.3132 0.3694 1.1794 42 1.8996 2.5697 0.0206 0.6701 32.5258 43 1.7118 1.6618 0.1243 -0.0500 -0.4023 44 2.1262 2.2133 -0.0793 0.0871 -1.0981 45 2.1270 2.1446 -0.0788 0.0176 -0.2233 46 2.0300 1.2898 -0.0750 -0.7402 9.8688 47 3.1414 3.0965 -0.0332 -0.0449 1.3527 48 -0.0191 -0.0599 -0.0328 -0.0408 1.2427 49 0.0033 0.3570 0.4685 0.3537 0.7549 50 3.1260 -2.7994 -2.6727 -5.9254 2.2170 51 -1.4494 -1.3099 0.1637 0.1395 0.8525 52 1.6733 1.8169 0.1640 0.1436 0.8756 53 2.0417 2.0778 0.0255 0.0361 1.4180 54 0.0000 -0.8760 -1.0542 -0.8760 0.8309 55 -2.1193 -2.0648 1.0597 0.0545 0.0514 56 -2.1222 -2.0855 0.0200 0.0367 1.8334 57 2.1193 1.2439 -1.0597 -0.8754 0.8261 58 0.0000 0.0550 1.0542 0.0550 0.0522 59 0.0000 0.0003 0.0000 0.0003 60 -2.0417 -2.9535 2.0619 -0.9118 -0.4422 61 2.1222 2.1408 -2.1074 0.0187 -0.0089 62 0.0847 0.0542 -0.0328 -0.0305 0.9284 63 2.2195 2.5429 -2.6727 0.3235 -0.1210 64 -2.0013 -1.8563 0.1640 0.1451 0.8843 65 -3.0750 -3.1021 -0.0332 -0.0271 0.8161 66 -0.9403 -0.6134 0.4685 0.3269 0.6977 67 1.1221 1.2705 0.1637 0.1485 0.9069 68 2.0927 2.0552 -0.0255 -0.0374 1.4692 69 -2.0821 -2.0827 -0.0200 -0.0005 0.0274 70 0.0000 -0.0086 0.0000 -0.0086 71 0.0000 -0.0044 0.0000 -0.0044 72 2.1084 2.1409 0.0055 0.0325 73 -2.0927 -2.0682 0.0255 0.0244 0.9589 74 -2.1084 -2.1401 -0.0055 -0.0318 75 0.0000 0.0051 0.0000 0.0051 76 2.0821 2.0792 0.0200 -0.0029 -0.1467 77 -1.1221 -1.2732 -0.1637 -0.1511 0.9232 78 2.0013 1.8076 -0.1640 -0.1937 1.1809 79 3.0750 3.1266 0.0332 0.0516 1.5542 80 -0.0847 -0.0757 0.0328 0.0090 0.2734 81 0.9403 0.5973 -0.4685 -0.3430 0.7322 82 -2.2195 -2.6051 2.6727 -0.3856 -0.1443 83 -1.6733 -1.8461 -0.1640 -0.1728 1.0533 84 0.0191 1.1690 1.1002 1.1499 1.0452 85 -3.1260 2.8112 1.6054 5.9372 3.6983 86 1.4494 1.2344 -0.1637 -0.2150 1.3134 87 -3.1414 -2.0337 1.1005 1.1077 1.0065 88 -0.0033 -0.3915 -1.5359 -0.3882 0.2528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.4238 1.3161 1.5089 estimate D2E/DX2 ! ! R4 R(1,14) 2.3918 3.2261 1.5528 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.4214 1.5089 1.3161 estimate D2E/DX2 ! ! R7 R(6,7) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(6,9) 2.3868 1.5528 3.2261 estimate D2E/DX2 ! ! R10 R(9,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(9,12) 1.4044 1.5089 1.3161 estimate D2E/DX2 ! ! R13 R(12,13) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(12,14) 1.4004 1.3161 1.5089 estimate D2E/DX2 ! ! R15 R(14,15) 1.0801 1.0746 1.0856 estimate D2E/DX2 ! ! R16 R(14,16) 1.0791 1.0734 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9232 116.3095 107.7151 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.7163 121.8227 112.8417 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.3471 108.8384 112.3225 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.5702 121.8675 112.7375 estimate D2E/DX2 ! ! A5 A(3,1,14) 100.0157 98.0785 111.1992 estimate D2E/DX2 ! ! A6 A(4,1,14) 79.4996 64.1121 100.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.2359 119.6796 115.5066 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.6542 124.8058 124.8058 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.1048 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.3166 112.8417 121.8227 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.9373 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(4,6,9) 84.0664 100.0 64.1121 estimate D2E/DX2 ! ! A13 A(7,6,8) 111.6697 107.7151 116.3095 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9274 112.3225 108.8384 estimate D2E/DX2 ! ! A15 A(8,6,9) 108.4885 111.1992 98.0785 estimate D2E/DX2 ! ! A16 A(6,9,10) 110.0271 112.3225 108.8384 estimate D2E/DX2 ! ! A17 A(6,9,11) 109.3789 111.1992 98.0785 estimate D2E/DX2 ! ! A18 A(6,9,12) 80.8599 100.0 64.1121 estimate D2E/DX2 ! ! A19 A(10,9,11) 111.5903 107.7151 116.3095 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.5678 112.8417 121.8227 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.1262 112.7375 121.8675 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.039 115.5066 119.6796 estimate D2E/DX2 ! ! A23 A(9,12,14) 125.2712 124.8058 124.8058 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.603 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,14,12) 85.2757 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 147.2318 108.8384 111.1992 estimate D2E/DX2 ! ! A27 A(1,14,16) 95.2134 98.0785 112.3225 estimate D2E/DX2 ! ! A28 A(12,14,15) 126.8108 121.8227 112.7375 estimate D2E/DX2 ! ! A29 A(12,14,16) 122.8755 121.8675 112.8417 estimate D2E/DX2 ! ! A30 A(15,14,16) 73.901 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.418 179.9897 176.1874 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -3.4296 -1.0921 -4.854 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 20.4546 0.1899 53.876 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -160.393 179.1081 -127.1653 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -75.0514 -83.0466 -64.2899 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 104.101 95.8716 114.6688 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 119.0516 116.9816 119.9011 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -50.1893 0.0 -120.8011 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -118.3065 -121.4279 0.0 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -119.4888 -121.5905 -119.2978 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 71.2703 121.4279 0.0 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 3.1532 0.0 120.8011 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.018 0.0 0.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -169.2229 -116.9816 119.2978 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 122.6599 121.5905 -119.9011 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 3.1077 4.854 1.0921 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 145.6998 127.1653 -179.1081 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -106.3579 -114.6688 -95.8716 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -177.7389 -176.1874 -179.9897 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -35.1468 -53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 72.7955 64.2899 83.0466 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 117.7565 119.9011 116.9816 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -119.3292 -119.2978 -121.5905 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -0.4936 0.0 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -0.2513 0.0 0.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 122.663 120.8011 121.4279 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -118.5013 -119.9011 -116.9816 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -122.6203 -120.8011 -121.4279 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 0.294 0.0 0.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 119.1297 119.2978 121.5905 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -72.9478 -64.2899 -83.0466 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 103.5702 114.6688 95.8716 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 179.1421 176.1874 179.9897 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -4.3398 -4.854 -1.0921 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 34.2219 53.876 0.1899 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -149.2601 -127.1653 179.1081 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -105.7715 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 66.9784 1.0921 127.1653 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 161.0671 -179.1081 4.854 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 70.7288 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -116.5213 -179.9897 -53.876 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -22.4326 -0.1899 -176.1874 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729356 -2.805848 0.214781 2 1 0 0.320250 -3.019569 1.190858 3 1 0 1.148323 -3.657578 -0.299298 4 6 0 1.123612 -1.483109 -0.134841 5 1 0 1.564001 -1.340869 -1.107254 6 6 0 0.970983 -0.329843 0.681975 7 1 0 0.565937 -0.455463 1.674914 8 1 0 1.711576 0.454854 0.649925 9 6 0 -0.778252 0.217409 -0.846930 10 1 0 -1.724194 0.256642 -0.327870 11 1 0 -0.551120 1.155577 -1.330157 12 6 0 -0.351639 -0.991897 -1.419606 13 1 0 0.591287 -0.981492 -1.939747 14 6 0 -1.018179 -2.218536 -1.309018 15 1 0 -1.980346 -2.472422 -1.729015 16 1 0 -0.842568 -3.043370 -1.982229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079708 0.000000 3 H 1.079470 1.820254 0.000000 4 C 1.423836 2.182561 2.180818 0.000000 5 H 2.142563 3.105845 2.488518 1.076923 0.000000 6 C 2.531256 2.813724 3.473927 1.421445 2.138968 7 H 2.771823 2.620937 3.806603 2.154592 3.085536 8 H 3.433116 3.781536 4.257978 2.171926 2.516759 9 C 3.541214 3.979612 4.362009 2.648759 2.825270 10 H 3.961467 4.149680 4.855234 3.342753 3.737875 11 H 4.440646 4.954457 5.207421 3.346068 3.279582 12 C 2.670241 3.373041 3.257427 2.016997 1.972060 13 H 2.826540 3.745384 3.187914 1.947479 1.329800 14 C 2.391815 2.946596 2.790001 2.550845 2.734714 15 H 3.351418 3.757362 3.638305 3.626939 3.772188 16 H 2.711866 3.379526 2.678275 3.116588 3.075007 6 7 8 9 10 6 C 0.000000 7 H 1.079708 0.000000 8 H 1.079470 1.786552 0.000000 9 C 2.386810 2.935865 2.914825 0.000000 10 H 2.937300 3.124570 3.577693 1.079708 0.000000 11 H 2.927788 3.587996 3.087318 1.079470 1.785712 12 C 2.569881 3.271966 3.260813 1.404413 2.152823 13 H 2.728047 3.652823 3.166155 2.123028 3.081003 14 C 3.389392 3.810735 4.293721 2.490967 2.754563 15 H 4.371940 4.705148 5.278124 3.075434 3.078411 16 H 4.213097 4.696365 5.068477 3.453364 3.795293 11 12 13 14 15 11 H 0.000000 12 C 2.158572 0.000000 13 H 2.498750 1.076923 0.000000 14 C 3.406351 1.400410 2.125671 0.000000 15 H 3.919713 2.222696 2.980030 1.080103 0.000000 16 H 4.259260 2.183140 2.511790 1.079075 1.297936 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 1.552145 0.868168 -0.210140 2 1 0 1.935238 0.802877 -1.217486 3 1 0 1.955470 1.678302 0.378305 4 6 0 0.973106 -0.268220 0.422827 5 1 0 0.647726 -0.151829 1.442800 6 6 0 0.771405 -1.539488 -0.180250 7 1 0 1.123831 -1.689143 -1.189789 8 1 0 0.864477 -2.437399 0.411653 9 6 0 -1.524042 -0.886045 -0.208411 10 1 0 -1.879914 -0.829417 -1.226212 11 1 0 -2.102624 -1.584994 0.376370 12 6 0 -0.974617 0.255267 0.398148 13 1 0 -0.645536 0.156826 1.418824 14 6 0 -0.758791 1.484284 -0.237530 15 1 0 -1.513336 2.163539 -0.606171 16 1 0 -0.620568 2.407442 0.303837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3277827 3.8728871 2.3399740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9439419630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724178. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.362473378 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18995 -11.18462 -11.18113 -11.17605 -11.16955 Alpha occ. eigenvalues -- -11.14488 -1.11100 -1.02016 -0.93589 -0.89083 Alpha occ. eigenvalues -- -0.82465 -0.72813 -0.67356 -0.62203 -0.60270 Alpha occ. eigenvalues -- -0.57485 -0.54446 -0.52883 -0.49877 -0.47683 Alpha occ. eigenvalues -- -0.40891 -0.27775 -0.25175 Alpha virt. eigenvalues -- 0.08660 0.10721 0.24076 0.29635 0.30776 Alpha virt. eigenvalues -- 0.31886 0.33941 0.34354 0.35841 0.35891 Alpha virt. eigenvalues -- 0.37894 0.40363 0.48605 0.49983 0.53452 Alpha virt. eigenvalues -- 0.58384 0.62081 0.83174 0.86557 0.94005 Alpha virt. eigenvalues -- 0.97914 0.98515 1.02208 1.03302 1.03814 Alpha virt. eigenvalues -- 1.06816 1.07575 1.12942 1.15887 1.22147 Alpha virt. eigenvalues -- 1.23783 1.26458 1.27477 1.30530 1.33336 Alpha virt. eigenvalues -- 1.34769 1.36136 1.37021 1.39904 1.43284 Alpha virt. eigenvalues -- 1.44714 1.47955 1.52046 1.63595 1.70417 Alpha virt. eigenvalues -- 1.73935 1.81994 2.05248 2.13227 2.38637 Alpha virt. eigenvalues -- 2.97207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210167 0.392586 0.389028 0.488210 -0.043643 -0.068461 2 H 0.392586 0.460225 -0.024035 -0.047580 0.001853 0.000159 3 H 0.389028 -0.024035 0.459284 -0.047992 -0.000810 0.001929 4 C 0.488210 -0.047580 -0.047992 5.866728 0.416352 0.441297 5 H -0.043643 0.001853 -0.000810 0.416352 0.480532 -0.046023 6 C -0.068461 0.000159 0.001929 0.441297 -0.046023 5.247856 7 H 0.000283 0.001352 0.000019 -0.051840 0.002179 0.390222 8 H 0.001784 -0.000010 -0.000045 -0.046939 -0.001709 0.387607 9 C -0.002816 0.000102 -0.000038 -0.051723 0.002541 0.067661 10 H 0.000161 -0.000015 0.000001 0.000611 -0.000074 -0.004148 11 H -0.000012 0.000000 0.000000 0.000336 0.000029 -0.002804 12 C -0.049166 0.000488 0.001142 -0.479012 -0.039044 -0.054088 13 H 0.002914 -0.000094 0.000121 -0.053701 -0.021368 -0.005566 14 C 0.008760 -0.001630 -0.001824 -0.065979 0.002542 -0.007449 15 H 0.001934 -0.000130 0.000031 0.001510 -0.000140 0.000032 16 H -0.004823 0.000212 -0.000592 -0.000185 0.000499 0.000022 7 8 9 10 11 12 1 C 0.000283 0.001784 -0.002816 0.000161 -0.000012 -0.049166 2 H 0.001352 -0.000010 0.000102 -0.000015 0.000000 0.000488 3 H 0.000019 -0.000045 -0.000038 0.000001 0.000000 0.001142 4 C -0.051840 -0.046939 -0.051723 0.000611 0.000336 -0.479012 5 H 0.002179 -0.001709 0.002541 -0.000074 0.000029 -0.039044 6 C 0.390222 0.387607 0.067661 -0.004148 -0.002804 -0.054088 7 H 0.466547 -0.027881 -0.001179 -0.000099 0.000009 0.001117 8 H -0.027881 0.465818 -0.002485 0.000026 -0.000069 0.000419 9 C -0.001179 -0.002485 5.290684 0.392142 0.385272 0.442308 10 H -0.000099 0.000026 0.392142 0.466399 -0.027043 -0.050032 11 H 0.000009 -0.000069 0.385272 -0.027043 0.483189 -0.049102 12 C 0.001117 0.000419 0.442308 -0.050032 -0.049102 5.745998 13 H -0.000031 0.000224 -0.052736 0.002384 -0.000650 0.437785 14 C 0.000286 -0.000001 -0.082784 0.001765 0.002159 0.488080 15 H -0.000003 0.000001 -0.004049 0.000812 0.000060 -0.031433 16 H 0.000002 -0.000001 0.003900 -0.000077 -0.000071 -0.047191 13 14 15 16 1 C 0.002914 0.008760 0.001934 -0.004823 2 H -0.000094 -0.001630 -0.000130 0.000212 3 H 0.000121 -0.001824 0.000031 -0.000592 4 C -0.053701 -0.065979 0.001510 -0.000185 5 H -0.021368 0.002542 -0.000140 0.000499 6 C -0.005566 -0.007449 0.000032 0.000022 7 H -0.000031 0.000286 -0.000003 0.000002 8 H 0.000224 -0.000001 0.000001 -0.000001 9 C -0.052736 -0.082784 -0.004049 0.003900 10 H 0.002384 0.001765 0.000812 -0.000077 11 H -0.000650 0.002159 0.000060 -0.000071 12 C 0.437785 0.488080 -0.031433 -0.047191 13 H 0.500281 -0.052259 0.003412 -0.005633 14 C -0.052259 5.392468 0.384253 0.370691 15 H 0.003412 0.384253 0.559859 -0.128233 16 H -0.005633 0.370691 -0.128233 0.633835 Mulliken charges: 1 1 C -0.326904 2 H 0.216517 3 H 0.223781 4 C -0.370095 5 H 0.246283 6 C -0.348246 7 H 0.219018 8 H 0.223263 9 C -0.386801 10 H 0.217187 11 H 0.208697 12 C -0.318268 13 H 0.244916 14 C -0.439079 15 H 0.212085 16 H 0.177646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113393 4 C -0.123812 6 C 0.094034 9 C 0.039083 12 C -0.073351 14 C -0.049348 Electronic spatial extent (au): = 599.4429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= -0.3260 Z= 0.8447 Tot= 0.9810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8833 YY= -36.3308 ZZ= -38.3080 XY= 0.9356 XZ= -1.1230 YZ= 0.7287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3760 YY= 2.1766 ZZ= 0.1994 XY= 0.9356 XZ= -1.1230 YZ= 0.7287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2710 YYY= 2.7991 ZZZ= 2.0130 XYY= -0.2210 XXY= 1.5667 XXZ= -4.6944 XZZ= 1.8441 YZZ= -3.1124 YYZ= 1.9869 XYZ= 1.4146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.1730 YYYY= -320.5971 ZZZZ= -89.3953 XXXY= 18.4921 XXXZ= -3.9445 YYYX= -14.6700 YYYZ= -2.0110 ZZZX= -3.6297 ZZZY= 3.9677 XXYY= -107.5165 XXZZ= -76.6488 YYZZ= -76.6828 XXYZ= 0.5529 YYXZ= 0.2843 ZZXY= 3.1257 N-N= 2.279439419630D+02 E-N=-9.936768526723D+02 KE= 2.310985756503D+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 0.025827271 0.058538678 0.001409359 2 1 -0.002801389 0.005750599 -0.005882827 3 1 -0.010075041 0.007261335 -0.007241998 4 6 0.095841226 -0.060997207 0.119615327 5 1 0.034348281 -0.015092966 0.040709254 6 6 0.007969289 -0.043913643 -0.009936548 7 1 -0.008302432 -0.000862075 -0.006931236 8 1 -0.011548314 0.004766231 -0.016338918 9 6 -0.008416937 -0.023276657 -0.023300706 10 1 0.005784392 -0.007117093 0.003877384 11 1 0.017556000 -0.002619320 0.009651873 12 6 -0.123208314 0.028591016 -0.078816107 13 1 -0.039465058 0.013608957 -0.019803616 14 6 -0.006937221 -0.001771328 -0.065503903 15 1 -0.053954484 0.045166328 0.058266679 16 1 0.077382730 -0.008032855 0.000225984 ------------------------------------------------------------------- Cartesian Forces: Max 0.123208314 RMS 0.041341216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092273093 RMS 0.031197910 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 --- 0.00779 0.01677 0.01789 0.02062 0.02862 Eigenvalues --- 0.03208 0.03874 0.03941 0.04297 0.04649 Eigenvalues --- 0.04965 0.05086 0.05344 0.06443 0.06761 Eigenvalues --- 0.07507 0.07808 0.08080 0.08388 0.08795 Eigenvalues --- 0.09366 0.10255 0.12199 0.15287 0.15971 Eigenvalues --- 0.15996 0.17202 0.21954 0.35982 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36106 0.36369 0.36369 0.38203 0.40441 Eigenvalues --- 0.43752 0.442771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D25 D28 D26 D29 D9 1 0.24239 0.23659 0.23607 0.23027 0.22550 D12 D22 D27 D23 D30 1 0.22354 0.21364 0.21180 0.20732 0.20600 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00252 0.00252 -0.05050 0.04649 2 R2 0.00303 0.00303 0.00506 0.01677 3 R3 0.05478 0.05478 -0.01812 0.01789 4 R4 -0.41777 -0.41777 0.01570 0.02062 5 R5 0.00000 0.00000 -0.01474 0.02862 6 R6 -0.05545 -0.05545 -0.04214 0.03208 7 R7 -0.00252 -0.00252 -0.04307 0.03874 8 R8 -0.00303 -0.00303 -0.02708 0.03941 9 R9 0.41777 0.41777 0.06292 0.04297 10 R10 -0.00252 -0.00252 0.00009 0.00779 11 R11 -0.00303 -0.00303 0.00904 0.04965 12 R12 -0.04080 -0.04080 0.00641 0.05086 13 R13 0.00000 0.00000 -0.00734 0.05344 14 R14 0.04145 0.04145 0.00535 0.06443 15 R15 0.00271 0.00271 0.01516 0.06761 16 R16 0.00283 0.00283 0.01030 0.07507 17 A1 -0.01314 -0.01314 -0.00665 0.07808 18 A2 -0.00401 -0.00401 0.00882 0.08080 19 A3 0.00041 0.00041 0.01178 0.08388 20 A4 -0.02391 -0.02391 0.02055 0.08795 21 A5 0.02550 0.02550 -0.02105 0.09366 22 A6 0.07799 0.07799 -0.05616 0.10255 23 A7 -0.02000 -0.02000 0.00230 0.12199 24 A8 0.02130 0.02130 -0.00533 0.15287 25 A9 -0.00130 -0.00130 0.00462 0.15971 26 A10 0.02230 0.02230 0.00354 0.15996 27 A11 0.03094 0.03094 -0.01287 0.17202 28 A12 -0.09011 -0.09011 0.04560 0.21954 29 A13 0.01657 0.01657 0.00747 0.35982 30 A14 0.00054 0.00054 0.00043 0.36029 31 A15 -0.02240 -0.02240 -0.00313 0.36030 32 A16 -0.01785 -0.01785 -0.00168 0.36030 33 A17 -0.01857 -0.01857 0.00033 0.36058 34 A18 -0.06826 -0.06826 -0.00362 0.36058 35 A19 0.01999 0.01999 -0.00157 0.36058 36 A20 0.01891 0.01891 0.00933 0.36106 37 A21 0.02169 0.02169 -0.01243 0.36369 38 A22 0.01688 0.01688 -0.01235 0.36369 39 A23 -0.01525 -0.01525 -0.02343 0.38203 40 A24 -0.00194 -0.00194 0.01353 0.40441 41 A25 0.08910 0.08910 -0.04259 0.43752 42 A26 0.06750 0.06750 -0.03842 0.44277 43 A27 0.07490 0.07490 0.000001000.00000 44 A28 -0.11228 -0.11228 0.000001000.00000 45 A29 0.05639 0.05639 0.000001000.00000 46 A30 -0.24876 -0.24876 0.000001000.00000 47 D1 -0.01313 -0.01313 0.000001000.00000 48 D2 -0.01281 -0.01281 0.000001000.00000 49 D3 0.10919 0.10919 0.000001000.00000 50 D4 0.10951 0.10951 0.000001000.00000 51 D5 0.03141 0.03141 0.000001000.00000 52 D6 0.03173 0.03173 0.000001000.00000 53 D7 0.06050 0.06050 0.000001000.00000 54 D8 -0.27155 -0.27155 0.000001000.00000 55 D9 0.11913 0.11913 0.000001000.00000 56 D10 0.05938 0.05938 0.000001000.00000 57 D11 -0.27266 -0.27266 0.000001000.00000 58 D12 0.11802 0.11802 0.000001000.00000 59 D13 0.03971 0.03971 0.000001000.00000 60 D14 -0.29233 -0.29233 0.000001000.00000 61 D15 0.09835 0.09835 0.000001000.00000 62 D16 -0.01319 -0.01319 0.000001000.00000 63 D17 0.10762 0.10762 0.000001000.00000 64 D18 0.03259 0.03259 0.000001000.00000 65 D19 -0.01302 -0.01302 0.000001000.00000 66 D20 0.10780 0.10780 0.000001000.00000 67 D21 0.03277 0.03277 0.000001000.00000 68 D22 -0.00548 -0.00548 0.000001000.00000 69 D23 -0.00448 -0.00448 0.000001000.00000 70 D24 -0.00303 -0.00303 0.000001000.00000 71 D25 0.00272 0.00272 0.000001000.00000 72 D26 0.00372 0.00372 0.000001000.00000 73 D27 0.00517 0.00517 0.000001000.00000 74 D28 -0.00369 -0.00369 0.000001000.00000 75 D29 -0.00269 -0.00269 0.000001000.00000 76 D30 -0.00125 -0.00125 0.000001000.00000 77 D31 -0.05003 -0.05003 0.000001000.00000 78 D32 -0.05608 -0.05608 0.000001000.00000 79 D33 0.00737 0.00737 0.000001000.00000 80 D34 0.00132 0.00132 0.000001000.00000 81 D35 -0.10932 -0.10932 0.000001000.00000 82 D36 -0.11538 -0.11538 0.000001000.00000 83 D37 -0.04404 -0.04404 0.000001000.00000 84 D38 0.20229 0.20229 0.000001000.00000 85 D39 -0.18791 -0.18791 0.000001000.00000 86 D40 -0.04953 -0.04953 0.000001000.00000 87 D41 0.19680 0.19680 0.000001000.00000 88 D42 -0.19340 -0.19340 0.000001000.00000 RFO step: Lambda0=7.883753119D-02 Lambda=-1.04512225D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03854421 RMS(Int)= 0.00426689 Iteration 2 RMS(Cart)= 0.00586482 RMS(Int)= 0.00063779 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00063778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04035 -0.00540 0.00000 -0.00041 -0.00041 2.03994 R2 2.03990 -0.00619 0.00000 -0.00042 -0.00042 2.03949 R3 2.69066 -0.08729 0.00000 0.00061 0.00032 2.69098 R4 4.51987 0.09227 0.00000 -0.09555 -0.09525 4.42463 R5 2.03509 -0.02471 0.00000 -0.00625 -0.00625 2.02884 R6 2.68614 -0.05031 0.00000 -0.03247 -0.03290 2.65324 R7 2.04035 -0.00316 0.00000 -0.00177 -0.00177 2.03858 R8 2.03990 -0.00397 0.00000 -0.00217 -0.00217 2.03773 R9 4.51042 0.08798 0.00000 0.24038 0.24009 4.75050 R10 2.04035 -0.00346 0.00000 -0.00185 -0.00185 2.03851 R11 2.03990 -0.00290 0.00000 -0.00190 -0.00190 2.03800 R12 2.65396 -0.05992 0.00000 -0.02824 -0.02773 2.62622 R13 2.03509 -0.02486 0.00000 -0.00629 -0.00629 2.02880 R14 2.64639 -0.04947 0.00000 0.00568 0.00593 2.65232 R15 2.04110 0.01479 0.00000 0.00481 0.00481 2.04591 R16 2.03916 0.01859 0.00000 0.00582 0.00582 2.04497 A1 2.00579 0.00814 0.00000 -0.00212 -0.00229 2.00350 A2 2.10690 -0.00878 0.00000 -0.00700 -0.00683 2.10006 A3 1.92592 -0.04808 0.00000 -0.02490 -0.02491 1.90101 A4 2.10435 -0.00008 0.00000 -0.00935 -0.01074 2.09361 A5 1.74560 0.01623 0.00000 0.01769 0.01794 1.76355 A6 1.38753 0.03261 0.00000 0.05367 0.05391 1.44144 A7 2.04615 -0.02361 0.00000 -0.01481 -0.01477 2.03139 A8 2.19308 0.03899 0.00000 0.01846 0.01824 2.21132 A9 2.04386 -0.01569 0.00000 -0.00388 -0.00383 2.04003 A10 2.06501 -0.00971 0.00000 0.00466 0.00434 2.06936 A11 2.09330 -0.00946 0.00000 0.00850 0.00852 2.10182 A12 1.46724 0.04922 0.00000 -0.00812 -0.00875 1.45849 A13 1.94900 0.01553 0.00000 0.01254 0.01207 1.96108 A14 1.91859 -0.04899 0.00000 -0.02659 -0.02650 1.89209 A15 1.89348 0.00281 0.00000 -0.00739 -0.00704 1.88644 A16 1.92033 -0.03817 0.00000 -0.02846 -0.02883 1.89150 A17 1.90902 0.01026 0.00000 -0.00492 -0.00507 1.90395 A18 1.41127 0.02290 0.00000 -0.00974 -0.00891 1.40236 A19 1.94762 0.01140 0.00000 0.01349 0.01329 1.96090 A20 2.08685 -0.00631 0.00000 0.00369 0.00318 2.09003 A21 2.09660 -0.00338 0.00000 0.00733 0.00692 2.10352 A22 2.04272 -0.02812 0.00000 -0.00319 -0.00328 2.03943 A23 2.18639 0.04272 0.00000 0.00725 0.00729 2.19368 A24 2.05256 -0.01594 0.00000 -0.00515 -0.00529 2.04727 A25 1.48834 0.03636 0.00000 0.05880 0.05816 1.54651 A26 2.56968 -0.02585 0.00000 0.01048 0.00890 2.57858 A27 1.66179 -0.01654 0.00000 0.02218 0.02248 1.68427 A28 2.21327 -0.01555 0.00000 -0.05518 -0.05725 2.15602 A29 2.14458 -0.01666 0.00000 0.01103 0.00891 2.15349 A30 1.28982 0.03350 0.00000 -0.07828 -0.07818 1.21164 D1 3.09653 -0.00432 0.00000 -0.01570 -0.01567 3.08086 D2 -0.05986 -0.02972 0.00000 -0.03437 -0.03435 -0.09421 D3 0.35700 -0.00404 0.00000 0.03846 0.03834 0.39534 D4 -2.79939 -0.02944 0.00000 0.01978 0.01966 -2.77972 D5 -1.30989 -0.04178 0.00000 -0.01432 -0.01409 -1.32399 D6 1.81690 -0.06718 0.00000 -0.03299 -0.03277 1.78413 D7 2.07784 -0.00479 0.00000 0.02159 0.02162 2.09946 D8 -0.87597 0.03198 0.00000 -0.08450 -0.08553 -0.96150 D9 -2.06484 -0.01886 0.00000 0.03506 0.03575 -2.02908 D10 -2.08547 -0.00747 0.00000 0.01795 0.01768 -2.06779 D11 1.24390 0.02930 0.00000 -0.08814 -0.08947 1.15444 D12 0.05503 -0.02154 0.00000 0.03142 0.03182 0.08685 D13 0.00031 -0.00619 0.00000 0.01166 0.01207 0.01239 D14 -2.95350 0.03058 0.00000 -0.09443 -0.09508 -3.04857 D15 2.14082 -0.02026 0.00000 0.02513 0.02621 2.16703 D16 0.05424 0.02864 0.00000 0.02345 0.02335 0.07759 D17 2.54294 0.02823 0.00000 0.07023 0.07053 2.61347 D18 -1.85630 0.05889 0.00000 0.05769 0.05794 -1.79836 D19 -3.10213 0.00322 0.00000 0.00471 0.00451 -3.09762 D20 -0.61343 0.00281 0.00000 0.05149 0.05169 -0.56174 D21 1.27052 0.03347 0.00000 0.03896 0.03910 1.30962 D22 2.05524 0.00054 0.00000 -0.00019 -0.00008 2.05516 D23 -2.08269 -0.00341 0.00000 -0.00524 -0.00531 -2.08800 D24 -0.00861 0.00027 0.00000 -0.00056 -0.00074 -0.00935 D25 -0.00439 -0.00291 0.00000 -0.00028 -0.00010 -0.00448 D26 2.14087 -0.00687 0.00000 -0.00532 -0.00533 2.13554 D27 -2.06824 -0.00318 0.00000 -0.00065 -0.00075 -2.06899 D28 -2.14013 0.00677 0.00000 0.00563 0.00566 -2.13446 D29 0.00513 0.00282 0.00000 0.00058 0.00043 0.00556 D30 2.07920 0.00650 0.00000 0.00526 0.00501 2.08421 D31 -1.27318 -0.03010 0.00000 -0.04105 -0.04134 -1.31452 D32 1.80764 -0.05772 0.00000 -0.06324 -0.06333 1.74431 D33 3.12662 0.00142 0.00000 -0.00308 -0.00330 3.12332 D34 -0.07574 -0.02620 0.00000 -0.02527 -0.02529 -0.10104 D35 0.59728 -0.00550 0.00000 -0.05210 -0.05218 0.54511 D36 -2.60508 -0.03312 0.00000 -0.07429 -0.07417 -2.67925 D37 -1.84606 0.05120 0.00000 0.02232 0.02338 -1.82268 D38 1.16899 0.02295 0.00000 0.10067 0.09832 1.26732 D39 2.81115 0.04676 0.00000 -0.04139 -0.04137 2.76978 D40 1.23445 0.02307 0.00000 0.00008 0.00137 1.23582 D41 -2.03368 -0.00518 0.00000 0.07843 0.07631 -1.95737 D42 -0.39152 0.01863 0.00000 -0.06363 -0.06338 -0.45490 Item Value Threshold Converged? Maximum Force 0.092273 0.000450 NO RMS Force 0.031198 0.000300 NO Maximum Displacement 0.128515 0.001800 NO RMS Displacement 0.043078 0.001200 NO Predicted change in Energy=-2.649668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713336 -2.802801 0.202003 2 1 0 0.284466 -3.027734 1.166770 3 1 0 1.147765 -3.648660 -0.308461 4 6 0 1.163854 -1.484988 -0.094960 5 1 0 1.632008 -1.344804 -1.050903 6 6 0 1.024742 -0.347835 0.716736 7 1 0 0.595624 -0.464961 1.699532 8 1 0 1.758206 0.441792 0.680787 9 6 0 -0.819884 0.226677 -0.891608 10 1 0 -1.749279 0.260651 -0.345046 11 1 0 -0.590904 1.165683 -1.370065 12 6 0 -0.390568 -0.972222 -1.448115 13 1 0 0.531946 -0.949291 -1.996791 14 6 0 -1.006635 -2.221609 -1.276551 15 1 0 -1.946550 -2.493597 -1.739922 16 1 0 -0.869104 -3.051814 -1.956919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079491 0.000000 3 H 1.079249 1.818555 0.000000 4 C 1.424003 2.178383 2.174240 0.000000 5 H 2.130607 3.092927 2.468494 1.073614 0.000000 6 C 2.527604 2.816450 3.458556 1.404037 2.118318 7 H 2.778839 2.635993 3.804318 2.140921 3.068079 8 H 3.442147 3.800750 4.252417 2.160444 2.491305 9 C 3.567139 4.005957 4.385195 2.738550 2.916625 10 H 3.968435 4.151528 4.865893 3.405311 3.809045 11 H 4.463329 4.978608 5.227606 3.425072 3.368344 12 C 2.700465 3.393880 3.290683 2.123719 2.094614 13 H 2.881510 3.793322 3.242882 2.074425 1.503752 14 C 2.341411 2.878645 2.759549 2.578718 2.789649 15 H 3.307821 3.702917 3.599727 3.660301 3.821067 16 H 2.688321 3.329975 2.672339 3.170923 3.160745 6 7 8 9 10 6 C 0.000000 7 H 1.078771 0.000000 8 H 1.078320 1.792105 0.000000 9 C 2.513857 3.032496 3.027416 0.000000 10 H 3.031968 3.194587 3.658907 1.078730 0.000000 11 H 3.042332 3.672774 3.201301 1.078465 1.792088 12 C 2.660740 3.337300 3.338995 1.389737 2.140755 13 H 2.822734 3.728463 3.257030 2.105178 3.065324 14 C 3.407450 3.809215 4.309202 2.485389 2.753332 15 H 4.412260 4.733695 5.310515 3.064132 3.093619 16 H 4.248127 4.712417 5.105442 3.447581 3.787515 11 12 13 14 15 11 H 0.000000 12 C 2.148689 0.000000 13 H 2.475215 1.073594 0.000000 14 C 3.413989 1.403546 2.122445 0.000000 15 H 3.919809 2.195636 2.931520 1.082651 0.000000 16 H 4.267209 2.193760 2.526883 1.082154 1.232715 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 1.415394 1.055494 -0.204169 2 1 0 1.785219 1.063394 -1.218302 3 1 0 1.731158 1.892743 0.399226 4 6 0 1.050246 -0.172036 0.418426 5 1 0 0.745413 -0.113652 1.446198 6 6 0 1.012850 -1.439767 -0.183884 7 1 0 1.352491 -1.536794 -1.203186 8 1 0 1.204189 -2.326896 0.398496 9 6 0 -1.469342 -1.042783 -0.208577 10 1 0 -1.801125 -1.027788 -1.234907 11 1 0 -1.955514 -1.813382 0.368397 12 6 0 -1.051002 0.135420 0.398217 13 1 0 -0.746917 0.070211 1.425779 14 6 0 -0.903553 1.377156 -0.239193 15 1 0 -1.738218 1.989715 -0.555795 16 1 0 -0.904257 2.321549 0.289179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3325436 3.7211066 2.2844012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3183319121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998215 -0.003178 -0.000215 -0.059637 Ang= -6.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724089. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.390171527 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010787544 0.039269761 -0.005096074 2 1 -0.000317845 0.005043166 -0.004831407 3 1 -0.007983257 0.007211318 -0.005722976 4 6 0.073149440 -0.014758862 0.095746270 5 1 0.022428992 -0.009254248 0.023984400 6 6 0.024510407 -0.062126371 -0.003109759 7 1 -0.008335359 0.000554584 -0.005830816 8 1 -0.013457521 0.006918561 -0.017253943 9 6 -0.019067458 -0.034452247 -0.041438100 10 1 0.005269241 -0.005673164 0.004560767 11 1 0.018754848 -0.001515868 0.011487731 12 6 -0.086565140 0.051708891 -0.052756794 13 1 -0.021213023 0.009484543 -0.013237382 14 6 0.001010963 -0.030123733 -0.042291469 15 1 -0.062168464 0.044099315 0.062218831 16 1 0.084771719 -0.006385645 -0.006429279 ------------------------------------------------------------------- Cartesian Forces: Max 0.095746270 RMS 0.035363818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073456384 RMS 0.023075129 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 --- -0.10157 0.00707 0.01416 0.01851 0.02019 Eigenvalues --- 0.02191 0.03346 0.03860 0.04111 0.05049 Eigenvalues --- 0.05241 0.05279 0.06231 0.06818 0.07081 Eigenvalues --- 0.07648 0.07763 0.08084 0.08223 0.08488 Eigenvalues --- 0.09602 0.12043 0.14929 0.15934 0.15957 Eigenvalues --- 0.16319 0.17327 0.25247 0.35965 0.36029 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36091 0.36368 0.36585 0.38457 0.40983 Eigenvalues --- 0.43358 0.460871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D14 D11 D8 1 0.41570 -0.40462 -0.28791 -0.26983 -0.26826 A30 D42 D39 D38 D41 1 -0.26041 -0.20871 -0.20248 0.17945 0.17323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00235 0.00235 -0.03002 -0.10157 2 R2 0.00284 0.00284 -0.00497 0.00707 3 R3 0.05317 0.05317 0.02599 0.01416 4 R4 -0.40462 -0.40462 0.00138 0.01851 5 R5 -0.00047 -0.00047 -0.01972 0.02019 6 R6 -0.05549 -0.05549 -0.01793 0.02191 7 R7 -0.00252 -0.00252 0.00213 0.03346 8 R8 -0.00303 -0.00303 -0.01025 0.03860 9 R9 0.41570 0.41570 -0.00552 0.04111 10 R10 -0.00252 -0.00252 0.00511 0.05049 11 R11 -0.00301 -0.00301 -0.00438 0.05241 12 R12 -0.04078 -0.04078 -0.00667 0.05279 13 R13 -0.00048 -0.00048 0.02196 0.06231 14 R14 0.03833 0.03833 0.00109 0.06818 15 R15 0.00294 0.00294 0.01587 0.07081 16 R16 0.00312 0.00312 -0.00980 0.07648 17 A1 -0.01467 -0.01467 -0.00153 0.07763 18 A2 -0.00465 -0.00465 0.00576 0.08084 19 A3 -0.00160 -0.00160 -0.00069 0.08223 20 A4 -0.02791 -0.02791 -0.00799 0.08488 21 A5 0.03065 0.03065 -0.00170 0.09602 22 A6 0.07690 0.07690 -0.00578 0.12043 23 A7 -0.02010 -0.02010 0.03749 0.14929 24 A8 0.02185 0.02185 -0.00164 0.15934 25 A9 -0.00178 -0.00178 0.00555 0.15957 26 A10 0.01898 0.01898 0.02372 0.16319 27 A11 0.02947 0.02947 0.02021 0.17327 28 A12 -0.08686 -0.08686 0.05097 0.25247 29 A13 0.01637 0.01637 0.00928 0.35965 30 A14 -0.00051 -0.00051 -0.00162 0.36029 31 A15 -0.02431 -0.02431 -0.00061 0.36030 32 A16 -0.02099 -0.02099 -0.00222 0.36030 33 A17 -0.01909 -0.01909 -0.00377 0.36056 34 A18 -0.06364 -0.06364 -0.00132 0.36058 35 A19 0.01980 0.01980 -0.00008 0.36058 36 A20 0.01643 0.01643 0.00748 0.36091 37 A21 0.01920 0.01920 -0.00085 0.36368 38 A22 0.01596 0.01596 -0.01231 0.36585 39 A23 -0.01358 -0.01358 -0.02197 0.38457 40 A24 -0.00286 -0.00286 0.00674 0.40983 41 A25 0.09091 0.09091 -0.03917 0.43358 42 A26 0.04320 0.04320 -0.03859 0.46087 43 A27 0.08418 0.08418 0.000001000.00000 44 A28 -0.11686 -0.11686 0.000001000.00000 45 A29 0.06630 0.06630 0.000001000.00000 46 A30 -0.26041 -0.26041 0.000001000.00000 47 D1 -0.01340 -0.01340 0.000001000.00000 48 D2 -0.01490 -0.01490 0.000001000.00000 49 D3 0.10851 0.10851 0.000001000.00000 50 D4 0.10702 0.10702 0.000001000.00000 51 D5 0.02853 0.02853 0.000001000.00000 52 D6 0.02703 0.02703 0.000001000.00000 53 D7 0.05997 0.05997 0.000001000.00000 54 D8 -0.26826 -0.26826 0.000001000.00000 55 D9 0.14161 0.14161 0.000001000.00000 56 D10 0.05841 0.05841 0.000001000.00000 57 D11 -0.26983 -0.26983 0.000001000.00000 58 D12 0.14005 0.14005 0.000001000.00000 59 D13 0.04033 0.04033 0.000001000.00000 60 D14 -0.28791 -0.28791 0.000001000.00000 61 D15 0.12197 0.12197 0.000001000.00000 62 D16 -0.01096 -0.01096 0.000001000.00000 63 D17 0.11182 0.11182 0.000001000.00000 64 D18 0.03510 0.03510 0.000001000.00000 65 D19 -0.01277 -0.01277 0.000001000.00000 66 D20 0.11002 0.11002 0.000001000.00000 67 D21 0.03330 0.03330 0.000001000.00000 68 D22 -0.00465 -0.00465 0.000001000.00000 69 D23 -0.00525 -0.00525 0.000001000.00000 70 D24 -0.00408 -0.00408 0.000001000.00000 71 D25 0.00288 0.00288 0.000001000.00000 72 D26 0.00228 0.00228 0.000001000.00000 73 D27 0.00345 0.00345 0.000001000.00000 74 D28 -0.00210 -0.00210 0.000001000.00000 75 D29 -0.00270 -0.00270 0.000001000.00000 76 D30 -0.00153 -0.00153 0.000001000.00000 77 D31 -0.05348 -0.05348 0.000001000.00000 78 D32 -0.06048 -0.06048 0.000001000.00000 79 D33 0.00570 0.00570 0.000001000.00000 80 D34 -0.00130 -0.00130 0.000001000.00000 81 D35 -0.11161 -0.11161 0.000001000.00000 82 D36 -0.11861 -0.11861 0.000001000.00000 83 D37 -0.03784 -0.03784 0.000001000.00000 84 D38 0.17945 0.17945 0.000001000.00000 85 D39 -0.20248 -0.20248 0.000001000.00000 86 D40 -0.04407 -0.04407 0.000001000.00000 87 D41 0.17323 0.17323 0.000001000.00000 88 D42 -0.20871 -0.20871 0.000001000.00000 RFO step: Lambda0=8.211353604D-03 Lambda=-5.67284787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04315755 RMS(Int)= 0.00314168 Iteration 2 RMS(Cart)= 0.00438453 RMS(Int)= 0.00029386 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00029384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03994 -0.00524 0.00000 -0.00296 -0.00296 2.03698 R2 2.03949 -0.00616 0.00000 -0.00355 -0.00355 2.03593 R3 2.69098 -0.04925 0.00000 0.00146 0.00152 2.69249 R4 4.42463 0.04053 0.00000 -0.10915 -0.10908 4.31554 R5 2.02884 -0.01278 0.00000 -0.00155 -0.00155 2.02729 R6 2.65324 -0.06157 0.00000 -0.05772 -0.05774 2.59551 R7 2.03858 -0.00206 0.00000 -0.00136 -0.00136 2.03722 R8 2.03773 -0.00351 0.00000 -0.00289 -0.00289 2.03484 R9 4.75050 0.07346 0.00000 0.22913 0.22907 4.97957 R10 2.03851 -0.00241 0.00000 -0.00163 -0.00163 2.03687 R11 2.03800 -0.00243 0.00000 -0.00213 -0.00213 2.03587 R12 2.62622 -0.06623 0.00000 -0.04998 -0.04994 2.57628 R13 2.02880 -0.01126 0.00000 0.00053 0.00053 2.02933 R14 2.65232 -0.01721 0.00000 0.01765 0.01758 2.66990 R15 2.04591 0.01626 0.00000 0.01293 0.01293 2.05885 R16 2.04497 0.01971 0.00000 0.01511 0.01511 2.06009 A1 2.00350 0.00677 0.00000 0.00313 0.00287 2.00637 A2 2.10006 -0.00650 0.00000 -0.01434 -0.01419 2.08587 A3 1.90101 -0.03229 0.00000 -0.02449 -0.02427 1.87675 A4 2.09361 -0.00133 0.00000 -0.00512 -0.00589 2.08772 A5 1.76355 0.00842 0.00000 -0.00051 -0.00073 1.76281 A6 1.44144 0.02545 0.00000 0.06120 0.06156 1.50300 A7 2.03139 -0.01000 0.00000 0.00299 0.00272 2.03411 A8 2.21132 0.01674 0.00000 -0.00865 -0.00868 2.20263 A9 2.04003 -0.00727 0.00000 0.00466 0.00441 2.04445 A10 2.06936 -0.00434 0.00000 0.00720 0.00659 2.07595 A11 2.10182 -0.00437 0.00000 0.00996 0.00954 2.11136 A12 1.45849 0.02782 0.00000 -0.00477 -0.00426 1.45423 A13 1.96108 0.01144 0.00000 0.01598 0.01518 1.97626 A14 1.89209 -0.03387 0.00000 -0.03709 -0.03732 1.85477 A15 1.88644 -0.00058 0.00000 -0.01615 -0.01627 1.87018 A16 1.89150 -0.02623 0.00000 -0.03353 -0.03387 1.85763 A17 1.90395 0.00599 0.00000 -0.01415 -0.01418 1.88977 A18 1.40236 0.00879 0.00000 -0.00716 -0.00661 1.39575 A19 1.96090 0.00853 0.00000 0.01646 0.01585 1.97675 A20 2.09003 -0.00268 0.00000 0.00524 0.00462 2.09465 A21 2.10352 -0.00045 0.00000 0.00722 0.00681 2.11033 A22 2.03943 -0.01604 0.00000 -0.00261 -0.00268 2.03675 A23 2.19368 0.01921 0.00000 -0.00662 -0.00697 2.18671 A24 2.04727 -0.00463 0.00000 0.00673 0.00658 2.05386 A25 1.54651 0.02738 0.00000 0.06008 0.06028 1.60679 A26 2.57858 -0.01481 0.00000 -0.01468 -0.01495 2.56363 A27 1.68427 -0.02182 0.00000 -0.01718 -0.01615 1.66812 A28 2.15602 -0.01427 0.00000 -0.04742 -0.04782 2.10820 A29 2.15349 -0.02094 0.00000 -0.03823 -0.03824 2.11526 A30 1.21164 0.03881 0.00000 0.04495 0.04500 1.25663 D1 3.08086 -0.00238 0.00000 -0.00952 -0.00943 3.07142 D2 -0.09421 -0.02223 0.00000 -0.04631 -0.04612 -0.14033 D3 0.39534 -0.00146 0.00000 0.03052 0.03051 0.42585 D4 -2.77972 -0.02131 0.00000 -0.00627 -0.00618 -2.78591 D5 -1.32399 -0.02558 0.00000 -0.00359 -0.00340 -1.32739 D6 1.78413 -0.04542 0.00000 -0.04039 -0.04009 1.74404 D7 2.09946 -0.00312 0.00000 0.00132 0.00123 2.10069 D8 -0.96150 0.02917 0.00000 0.04073 0.04049 -0.92101 D9 -2.02908 -0.02193 0.00000 -0.03075 -0.03076 -2.05984 D10 -2.06779 -0.00509 0.00000 -0.00605 -0.00620 -2.07399 D11 1.15444 0.02720 0.00000 0.03337 0.03307 1.18750 D12 0.08685 -0.02390 0.00000 -0.03811 -0.03819 0.04866 D13 0.01239 -0.00295 0.00000 -0.00201 -0.00187 0.01052 D14 -3.04857 0.02935 0.00000 0.03741 0.03740 -3.01117 D15 2.16703 -0.02175 0.00000 -0.03407 -0.03385 2.13318 D16 0.07759 0.01845 0.00000 0.03202 0.03192 0.10951 D17 2.61347 0.02722 0.00000 0.09735 0.09743 2.71090 D18 -1.79836 0.04240 0.00000 0.07646 0.07654 -1.72182 D19 -3.09762 -0.00153 0.00000 -0.00497 -0.00500 -3.10262 D20 -0.56174 0.00724 0.00000 0.06036 0.06051 -0.50122 D21 1.30962 0.02242 0.00000 0.03947 0.03963 1.34924 D22 2.05516 0.00021 0.00000 0.00138 0.00148 2.05663 D23 -2.08800 -0.00201 0.00000 -0.00809 -0.00797 -2.09597 D24 -0.00935 0.00015 0.00000 -0.00258 -0.00257 -0.01192 D25 -0.00448 -0.00236 0.00000 -0.00288 -0.00282 -0.00731 D26 2.13554 -0.00458 0.00000 -0.01234 -0.01227 2.12328 D27 -2.06899 -0.00243 0.00000 -0.00683 -0.00686 -2.07586 D28 -2.13446 0.00425 0.00000 0.00945 0.00938 -2.12509 D29 0.00556 0.00203 0.00000 -0.00002 -0.00007 0.00550 D30 2.08421 0.00418 0.00000 0.00549 0.00534 2.08955 D31 -1.31452 -0.02083 0.00000 -0.03642 -0.03676 -1.35128 D32 1.74431 -0.04284 0.00000 -0.07313 -0.07332 1.67099 D33 3.12332 0.00454 0.00000 0.00619 0.00608 3.12940 D34 -0.10104 -0.01746 0.00000 -0.03052 -0.03048 -0.13151 D35 0.54511 -0.00892 0.00000 -0.05690 -0.05709 0.48802 D36 -2.67925 -0.03093 0.00000 -0.09361 -0.09365 -2.77289 D37 -1.82268 0.03265 0.00000 0.04176 0.04116 -1.78152 D38 1.26732 0.01129 0.00000 0.01700 0.01662 1.28393 D39 2.76978 0.04187 0.00000 0.02476 0.02520 2.79498 D40 1.23582 0.01008 0.00000 0.00450 0.00388 1.23970 D41 -1.95737 -0.01128 0.00000 -0.02026 -0.02067 -1.97804 D42 -0.45490 0.01930 0.00000 -0.01250 -0.01208 -0.46699 Item Value Threshold Converged? Maximum Force 0.073456 0.000450 NO RMS Force 0.023075 0.000300 NO Maximum Displacement 0.150427 0.001800 NO RMS Displacement 0.046085 0.001200 NO Predicted change in Energy=-5.302291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688197 -2.786863 0.190699 2 1 0 0.236715 -2.998676 1.146322 3 1 0 1.112101 -3.640834 -0.311062 4 6 0 1.214116 -1.487499 -0.064513 5 1 0 1.711611 -1.347784 -1.004655 6 6 0 1.076910 -0.384068 0.741759 7 1 0 0.614063 -0.498710 1.708624 8 1 0 1.791111 0.420967 0.705531 9 6 0 -0.861523 0.220570 -0.937678 10 1 0 -1.771266 0.237910 -0.359869 11 1 0 -0.629476 1.168314 -1.394390 12 6 0 -0.425800 -0.947808 -1.488722 13 1 0 0.480243 -0.901871 -2.063339 14 6 0 -0.989132 -2.221754 -1.252368 15 1 0 -1.948416 -2.497162 -1.689316 16 1 0 -0.820427 -3.050245 -1.940534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077922 0.000000 3 H 1.077369 1.817315 0.000000 4 C 1.424806 2.169122 2.169803 0.000000 5 H 2.132416 3.086659 2.469527 1.072795 0.000000 6 C 2.495634 2.775928 3.422893 1.373484 2.093216 7 H 2.746859 2.590059 3.768304 2.117021 3.047526 8 H 3.430983 3.782116 4.241786 2.137319 2.461612 9 C 3.566444 3.989076 4.381584 2.826340 3.014173 10 H 3.937173 4.095862 4.833305 3.460748 3.880799 11 H 4.460067 4.956744 5.228249 3.495818 3.458804 12 C 2.728291 3.404180 3.317290 2.238071 2.227741 13 H 2.945697 3.841591 3.312347 2.208356 1.684018 14 C 2.283687 2.803573 2.704630 2.608531 2.849421 15 H 3.251171 3.614852 3.546031 3.696081 3.896874 16 H 2.624399 3.263263 2.595889 3.178207 3.191467 6 7 8 9 10 6 C 0.000000 7 H 1.078053 0.000000 8 H 1.076790 1.799289 0.000000 9 C 2.635075 3.114102 3.126782 0.000000 10 H 3.116496 3.242077 3.722783 1.077867 0.000000 11 H 3.144006 3.735512 3.290507 1.077335 1.799881 12 C 2.747905 3.392053 3.406316 1.363308 2.119083 13 H 2.914225 3.795807 3.336902 2.080222 3.044701 14 C 3.409129 3.782405 4.306634 2.465818 2.730977 15 H 4.419037 4.701712 5.313646 3.021979 3.046216 16 H 4.231204 4.678081 5.086365 3.421350 3.770220 11 12 13 14 15 11 H 0.000000 12 C 2.127993 0.000000 13 H 2.442260 1.073877 0.000000 14 C 3.412050 1.412850 2.135142 0.000000 15 H 3.906699 2.181535 2.929716 1.089494 0.000000 16 H 4.258048 2.186346 2.514426 1.090152 1.281160 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 1.320794 1.130459 -0.205018 2 1 0 1.661700 1.164902 -1.227032 3 1 0 1.588912 1.985789 0.392684 4 6 0 1.114452 -0.131275 0.423888 5 1 0 0.839413 -0.110949 1.460628 6 6 0 1.158774 -1.359856 -0.188552 7 1 0 1.466959 -1.417816 -1.219989 8 1 0 1.383497 -2.250972 0.372596 9 6 0 -1.463188 -1.098636 -0.215004 10 1 0 -1.758233 -1.088882 -1.251657 11 1 0 -1.889846 -1.916796 0.341079 12 6 0 -1.115007 0.064056 0.405904 13 1 0 -0.841197 -0.005503 1.441954 14 6 0 -0.955318 1.314250 -0.232579 15 1 0 -1.821028 1.880464 -0.574551 16 1 0 -0.993222 2.245771 0.332454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952548 3.5746508 2.2517749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4634737351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 -0.004234 -0.000496 -0.029189 Ang= -3.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.442449918 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038814793 0.023876312 -0.014503212 2 1 0.001417152 0.003416338 -0.003034738 3 1 -0.005168825 0.005782666 -0.003925340 4 6 0.052207198 0.007019967 0.066159167 5 1 0.015017359 -0.006904052 0.013751547 6 6 0.030832884 -0.054984441 0.007026874 7 1 -0.007506398 0.001975324 -0.004862088 8 1 -0.013550057 0.007842358 -0.015809202 9 6 -0.025726295 -0.026133307 -0.042499065 10 1 0.004823590 -0.003683118 0.004903366 11 1 0.017214711 -0.000600588 0.011756028 12 6 -0.053511841 0.050162869 -0.032673020 13 1 -0.012303970 0.004849303 -0.009910209 14 6 0.012998908 -0.052805494 -0.033396863 15 1 -0.051484986 0.037506022 0.063606495 16 1 0.073555364 0.002679840 -0.006589740 ------------------------------------------------------------------- Cartesian Forces: Max 0.073555364 RMS 0.029793062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056073886 RMS 0.016730836 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.09877 -0.00968 0.00700 0.01754 0.01862 Eigenvalues --- 0.02234 0.03359 0.03770 0.04291 0.05040 Eigenvalues --- 0.05209 0.05583 0.06035 0.07037 0.07528 Eigenvalues --- 0.07671 0.07785 0.07944 0.08153 0.08460 Eigenvalues --- 0.09741 0.12014 0.15674 0.15855 0.16081 Eigenvalues --- 0.16937 0.17851 0.25620 0.36015 0.36029 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36158 0.36370 0.36581 0.38856 0.41007 Eigenvalues --- 0.43824 0.472831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D14 A30 D11 1 0.42059 -0.40464 -0.27674 -0.26916 -0.26133 D8 D42 D39 D38 D41 1 -0.25906 -0.21273 -0.20471 0.17211 0.16409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00214 0.00214 -0.01400 -0.09877 2 R2 0.00258 0.00258 -0.04145 -0.00968 3 R3 0.05294 0.05294 0.00541 0.00700 4 R4 -0.40464 -0.40464 0.00583 0.01754 5 R5 -0.00047 -0.00047 0.00018 0.01862 6 R6 -0.05674 -0.05674 -0.00618 0.02234 7 R7 -0.00253 -0.00253 0.00094 0.03359 8 R8 -0.00313 -0.00313 -0.00604 0.03770 9 R9 0.42059 0.42059 -0.00467 0.04291 10 R10 -0.00256 -0.00256 0.00515 0.05040 11 R11 -0.00307 -0.00307 -0.00624 0.05209 12 R12 -0.04395 -0.04395 -0.00058 0.05583 13 R13 -0.00035 -0.00035 0.01259 0.06035 14 R14 0.03785 0.03785 -0.00110 0.07037 15 R15 0.00360 0.00360 -0.01273 0.07528 16 R16 0.00390 0.00390 0.00593 0.07671 17 A1 -0.01566 -0.01566 0.00333 0.07785 18 A2 -0.00658 -0.00658 -0.00002 0.07944 19 A3 -0.00180 -0.00180 -0.00099 0.08153 20 A4 -0.03000 -0.03000 -0.00428 0.08460 21 A5 0.03336 0.03336 -0.00042 0.09741 22 A6 0.07629 0.07629 -0.00323 0.12014 23 A7 -0.01887 -0.01887 0.01266 0.15674 24 A8 0.02019 0.02019 0.00814 0.15855 25 A9 -0.00152 -0.00152 0.01112 0.16081 26 A10 0.01632 0.01632 0.00625 0.16937 27 A11 0.02698 0.02698 -0.02223 0.17851 28 A12 -0.08537 -0.08537 0.03085 0.25620 29 A13 0.01546 0.01546 0.00172 0.36015 30 A14 -0.00177 -0.00177 -0.00001 0.36029 31 A15 -0.02576 -0.02576 -0.00056 0.36030 32 A16 -0.02163 -0.02163 -0.00215 0.36031 33 A17 -0.01960 -0.01960 -0.00156 0.36057 34 A18 -0.06461 -0.06461 -0.00188 0.36058 35 A19 0.01848 0.01848 0.00056 0.36058 36 A20 0.01387 0.01387 0.00740 0.36158 37 A21 0.01817 0.01817 -0.00076 0.36370 38 A22 0.01570 0.01570 -0.00707 0.36581 39 A23 -0.01371 -0.01371 -0.01456 0.38856 40 A24 -0.00288 -0.00288 -0.00060 0.41007 41 A25 0.09439 0.09439 -0.02781 0.43824 42 A26 0.04554 0.04554 -0.02876 0.47283 43 A27 0.08452 0.08452 0.000001000.00000 44 A28 -0.11511 -0.11511 0.000001000.00000 45 A29 0.06756 0.06756 0.000001000.00000 46 A30 -0.26916 -0.26916 0.000001000.00000 47 D1 -0.01305 -0.01305 0.000001000.00000 48 D2 -0.01674 -0.01674 0.000001000.00000 49 D3 0.10830 0.10830 0.000001000.00000 50 D4 0.10462 0.10462 0.000001000.00000 51 D5 0.02784 0.02784 0.000001000.00000 52 D6 0.02416 0.02416 0.000001000.00000 53 D7 0.05796 0.05796 0.000001000.00000 54 D8 -0.25906 -0.25906 0.000001000.00000 55 D9 0.14776 0.14776 0.000001000.00000 56 D10 0.05568 0.05568 0.000001000.00000 57 D11 -0.26133 -0.26133 0.000001000.00000 58 D12 0.14549 0.14549 0.000001000.00000 59 D13 0.04028 0.04028 0.000001000.00000 60 D14 -0.27674 -0.27674 0.000001000.00000 61 D15 0.13008 0.13008 0.000001000.00000 62 D16 -0.00940 -0.00940 0.000001000.00000 63 D17 0.11754 0.11754 0.000001000.00000 64 D18 0.03839 0.03839 0.000001000.00000 65 D19 -0.01372 -0.01372 0.000001000.00000 66 D20 0.11323 0.11323 0.000001000.00000 67 D21 0.03407 0.03407 0.000001000.00000 68 D22 -0.00351 -0.00351 0.000001000.00000 69 D23 -0.00482 -0.00482 0.000001000.00000 70 D24 -0.00340 -0.00340 0.000001000.00000 71 D25 0.00243 0.00243 0.000001000.00000 72 D26 0.00113 0.00113 0.000001000.00000 73 D27 0.00255 0.00255 0.000001000.00000 74 D28 -0.00110 -0.00110 0.000001000.00000 75 D29 -0.00241 -0.00241 0.000001000.00000 76 D30 -0.00099 -0.00099 0.000001000.00000 77 D31 -0.05454 -0.05454 0.000001000.00000 78 D32 -0.06361 -0.06361 0.000001000.00000 79 D33 0.00674 0.00674 0.000001000.00000 80 D34 -0.00233 -0.00233 0.000001000.00000 81 D35 -0.11470 -0.11470 0.000001000.00000 82 D36 -0.12378 -0.12378 0.000001000.00000 83 D37 -0.03919 -0.03919 0.000001000.00000 84 D38 0.17211 0.17211 0.000001000.00000 85 D39 -0.20471 -0.20471 0.000001000.00000 86 D40 -0.04721 -0.04721 0.000001000.00000 87 D41 0.16409 0.16409 0.000001000.00000 88 D42 -0.21273 -0.21273 0.000001000.00000 RFO step: Lambda0=1.946247716D-03 Lambda=-5.48163816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04832026 RMS(Int)= 0.00260606 Iteration 2 RMS(Cart)= 0.00227371 RMS(Int)= 0.00119149 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00119145 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00119145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03698 -0.00396 0.00000 -0.00166 -0.00166 2.03532 R2 2.03593 -0.00479 0.00000 -0.00226 -0.00226 2.03367 R3 2.69249 -0.01884 0.00000 0.02198 0.02203 2.71452 R4 4.31554 0.00043 0.00000 -0.20708 -0.20648 4.10907 R5 2.02729 -0.00599 0.00000 0.00186 0.00186 2.02915 R6 2.59551 -0.04790 0.00000 -0.02843 -0.02878 2.56673 R7 2.03722 -0.00135 0.00000 -0.00080 -0.00080 2.03642 R8 2.03484 -0.00259 0.00000 -0.00164 -0.00164 2.03320 R9 4.97957 0.05607 0.00000 0.14145 0.14084 5.12041 R10 2.03687 -0.00150 0.00000 -0.00065 -0.00065 2.03623 R11 2.03587 -0.00180 0.00000 -0.00130 -0.00130 2.03457 R12 2.57628 -0.04896 0.00000 -0.02141 -0.02087 2.55541 R13 2.02933 -0.00487 0.00000 0.00200 0.00200 2.03133 R14 2.66990 0.00202 0.00000 0.02668 0.02668 2.69658 R15 2.05885 0.01034 0.00000 0.00129 0.00129 2.06014 R16 2.06009 0.01351 0.00000 0.00405 0.00405 2.06413 A1 2.00637 0.00489 0.00000 0.00115 0.00105 2.00742 A2 2.08587 -0.00458 0.00000 -0.01440 -0.01440 2.07147 A3 1.87675 -0.02021 0.00000 -0.00810 -0.00783 1.86892 A4 2.08772 -0.00194 0.00000 -0.00400 -0.00487 2.08284 A5 1.76281 0.00317 0.00000 -0.01179 -0.01268 1.75014 A6 1.50300 0.01983 0.00000 0.05532 0.05654 1.55954 A7 2.03411 -0.00421 0.00000 0.00480 0.00413 2.03824 A8 2.20263 0.00480 0.00000 -0.02145 -0.02049 2.18215 A9 2.04445 -0.00140 0.00000 0.01509 0.01450 2.05895 A10 2.07595 -0.00122 0.00000 0.00908 0.00841 2.08435 A11 2.11136 -0.00125 0.00000 0.01273 0.01212 2.12348 A12 1.45423 0.01432 0.00000 -0.01223 -0.01192 1.44231 A13 1.97626 0.00768 0.00000 0.01000 0.00912 1.98538 A14 1.85477 -0.02367 0.00000 -0.03457 -0.03484 1.81994 A15 1.87018 -0.00190 0.00000 -0.01433 -0.01412 1.85606 A16 1.85763 -0.01909 0.00000 -0.03088 -0.03204 1.82559 A17 1.88977 0.00338 0.00000 -0.01333 -0.01331 1.87646 A18 1.39575 0.00242 0.00000 -0.00952 -0.00771 1.38804 A19 1.97675 0.00602 0.00000 0.01032 0.00986 1.98661 A20 2.09465 -0.00060 0.00000 0.01026 0.00937 2.10401 A21 2.11033 0.00054 0.00000 0.00532 0.00478 2.11511 A22 2.03675 -0.00684 0.00000 0.00847 0.00895 2.04570 A23 2.18671 0.00697 0.00000 -0.00839 -0.00920 2.17752 A24 2.05386 -0.00167 0.00000 -0.00190 -0.00170 2.05216 A25 1.60679 0.02186 0.00000 0.05705 0.05643 1.66321 A26 2.56363 -0.01964 0.00000 -0.07165 -0.07291 2.49072 A27 1.66812 -0.01951 0.00000 -0.01669 -0.01291 1.65521 A28 2.10820 -0.00444 0.00000 0.00575 0.00310 2.11130 A29 2.11526 -0.01934 0.00000 -0.04823 -0.04821 2.06705 A30 1.25663 0.03441 0.00000 0.07085 0.07584 1.33248 D1 3.07142 -0.00173 0.00000 -0.01156 -0.01157 3.05986 D2 -0.14033 -0.01613 0.00000 -0.03810 -0.03782 -0.17815 D3 0.42585 0.00058 0.00000 0.02676 0.02695 0.45280 D4 -2.78591 -0.01382 0.00000 0.00022 0.00070 -2.78521 D5 -1.32739 -0.01421 0.00000 0.00918 0.00976 -1.31763 D6 1.74404 -0.02861 0.00000 -0.01737 -0.01650 1.72755 D7 2.10069 -0.00241 0.00000 -0.01832 -0.01724 2.08344 D8 -0.92101 0.02503 0.00000 0.09105 0.08862 -0.83239 D9 -2.05984 -0.02095 0.00000 -0.06093 -0.05962 -2.11947 D10 -2.07399 -0.00375 0.00000 -0.02607 -0.02522 -2.09921 D11 1.18750 0.02369 0.00000 0.08329 0.08065 1.26815 D12 0.04866 -0.02229 0.00000 -0.06869 -0.06759 -0.01893 D13 0.01052 -0.00196 0.00000 -0.02030 -0.02002 -0.00950 D14 -3.01117 0.02548 0.00000 0.08907 0.08585 -2.92533 D15 2.13318 -0.02050 0.00000 -0.06291 -0.06239 2.07078 D16 0.10951 0.01110 0.00000 0.02608 0.02597 0.13548 D17 2.71090 0.02427 0.00000 0.09529 0.09547 2.80637 D18 -1.72182 0.03045 0.00000 0.07197 0.07230 -1.64952 D19 -3.10262 -0.00347 0.00000 -0.00098 -0.00096 -3.10357 D20 -0.50122 0.00969 0.00000 0.06822 0.06854 -0.43268 D21 1.34924 0.01587 0.00000 0.04491 0.04537 1.39461 D22 2.05663 0.00043 0.00000 0.00088 0.00122 2.05785 D23 -2.09597 -0.00150 0.00000 -0.01197 -0.01185 -2.10782 D24 -0.01192 -0.00031 0.00000 -0.00880 -0.00856 -0.02048 D25 -0.00731 -0.00158 0.00000 -0.00446 -0.00432 -0.01163 D26 2.12328 -0.00351 0.00000 -0.01732 -0.01739 2.10589 D27 -2.07586 -0.00232 0.00000 -0.01415 -0.01410 -2.08996 D28 -2.12509 0.00318 0.00000 0.01004 0.01008 -2.11500 D29 0.00550 0.00125 0.00000 -0.00282 -0.00298 0.00251 D30 2.08955 0.00244 0.00000 0.00035 0.00030 2.08985 D31 -1.35128 -0.01583 0.00000 -0.04090 -0.04207 -1.39335 D32 1.67099 -0.03159 0.00000 -0.05944 -0.06039 1.61060 D33 3.12940 0.00487 0.00000 0.00050 -0.00004 3.12936 D34 -0.13151 -0.01089 0.00000 -0.01804 -0.01836 -0.14988 D35 0.48802 -0.01052 0.00000 -0.06198 -0.06218 0.42584 D36 -2.77289 -0.02627 0.00000 -0.08053 -0.08050 -2.85339 D37 -1.78152 0.02112 0.00000 0.04346 0.04451 -1.73701 D38 1.28393 0.00165 0.00000 -0.03443 -0.03819 1.24574 D39 2.79498 0.03289 0.00000 0.03367 0.03340 2.82838 D40 1.23970 0.00491 0.00000 0.02539 0.02678 1.26648 D41 -1.97804 -0.01456 0.00000 -0.05251 -0.05592 -2.03396 D42 -0.46699 0.01668 0.00000 0.01560 0.01567 -0.45131 Item Value Threshold Converged? Maximum Force 0.056074 0.000450 NO RMS Force 0.016731 0.000300 NO Maximum Displacement 0.193970 0.001800 NO RMS Displacement 0.048920 0.001200 NO Predicted change in Energy=-4.651611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632927 -2.766852 0.163187 2 1 0 0.163808 -2.957281 1.113811 3 1 0 1.036233 -3.635635 -0.327432 4 6 0 1.242787 -1.485643 -0.060427 5 1 0 1.768396 -1.355178 -0.987638 6 6 0 1.113885 -0.407737 0.755882 7 1 0 0.621710 -0.520460 1.707902 8 1 0 1.808813 0.412948 0.721750 9 6 0 -0.887355 0.215776 -0.961155 10 1 0 -1.776964 0.214992 -0.353164 11 1 0 -0.656669 1.174605 -1.393127 12 6 0 -0.434157 -0.930293 -1.517713 13 1 0 0.451401 -0.865817 -2.123614 14 6 0 -0.946187 -2.231319 -1.232421 15 1 0 -1.930934 -2.536717 -1.586671 16 1 0 -0.728668 -3.040902 -1.932682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077043 0.000000 3 H 1.076171 1.816169 0.000000 4 C 1.436464 2.169966 2.176331 0.000000 5 H 2.146279 3.091525 2.484435 1.073781 0.000000 6 C 2.479523 2.744255 3.405719 1.358256 2.089471 7 H 2.726270 2.549651 3.744159 2.108152 3.045911 8 H 3.435962 3.770703 4.253079 2.129985 2.459656 9 C 3.531498 3.934301 4.351455 2.871175 3.085711 10 H 3.868538 3.997740 4.768864 3.478039 3.929068 11 H 4.429476 4.902082 5.209609 3.530007 3.527771 12 C 2.708698 3.375080 3.301165 2.290031 2.304940 13 H 2.979319 3.864951 3.352639 2.295042 1.806763 14 C 2.174424 2.695165 2.592508 2.592530 2.862954 15 H 3.112612 3.443461 3.405494 3.675145 3.929367 16 H 2.514301 3.175629 2.458741 3.132220 3.157547 6 7 8 9 10 6 C 0.000000 7 H 1.077629 0.000000 8 H 1.075925 1.803596 0.000000 9 C 2.709603 3.153282 3.184394 0.000000 10 H 3.158288 3.246925 3.748656 1.077524 0.000000 11 H 3.202641 3.758175 3.336379 1.076647 1.804839 12 C 2.799774 3.418685 3.442441 1.352264 2.114470 13 H 2.990020 3.850816 3.402043 2.076878 3.044380 14 C 3.394510 3.745776 4.289633 2.462787 2.729051 15 H 4.392157 4.629849 5.292924 3.009410 3.019461 16 H 4.190100 4.629254 5.041219 3.402205 3.767578 11 12 13 14 15 11 H 0.000000 12 C 2.120290 0.000000 13 H 2.434081 1.074935 0.000000 14 C 3.421983 1.426967 2.147573 0.000000 15 H 3.928756 2.196747 2.959009 1.090179 0.000000 16 H 4.250506 2.171084 2.481937 1.092293 1.348841 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 1.236395 1.155792 -0.216555 2 1 0 1.555434 1.187844 -1.244761 3 1 0 1.483266 2.027708 0.363931 4 6 0 1.140302 -0.120217 0.436129 5 1 0 0.894756 -0.111751 1.481424 6 6 0 1.230203 -1.323551 -0.187380 7 1 0 1.509818 -1.361340 -1.227414 8 1 0 1.454932 -2.225268 0.354855 9 6 0 -1.470801 -1.111897 -0.228976 10 1 0 -1.725853 -1.095601 -1.275752 11 1 0 -1.870355 -1.958460 0.302867 12 6 0 -1.144682 0.030516 0.416903 13 1 0 -0.910721 -0.046048 1.463271 14 6 0 -0.933783 1.291597 -0.216682 15 1 0 -1.767493 1.855044 -0.636139 16 1 0 -0.969592 2.194437 0.397077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4148545 3.5549479 2.2608767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5547590440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.002929 0.000143 -0.010673 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.488571990 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057118422 0.019192495 -0.025919395 2 1 0.003114336 0.002263140 -0.001366727 3 1 -0.001351441 0.004653076 -0.001337159 4 6 0.043119989 0.015485172 0.056961010 5 1 0.010951957 -0.005748698 0.010529497 6 6 0.034490018 -0.050372486 0.009517878 7 1 -0.006781761 0.002190868 -0.004569663 8 1 -0.012394613 0.007235224 -0.014314005 9 6 -0.026255361 -0.023368522 -0.044148228 10 1 0.004870958 -0.003124720 0.004717500 11 1 0.015278172 -0.000417994 0.010842789 12 6 -0.045681417 0.050623961 -0.021668393 13 1 -0.010027592 0.002992845 -0.007845294 14 6 0.028217492 -0.063005481 -0.024754189 15 1 -0.039207847 0.032173258 0.061501952 16 1 0.058775531 0.009227862 -0.008147573 ------------------------------------------------------------------- Cartesian Forces: Max 0.063005481 RMS 0.028311316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049619724 RMS 0.014785632 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 --- -0.16898 -0.01998 0.00707 0.01871 0.01945 Eigenvalues --- 0.02232 0.03385 0.03827 0.04416 0.05100 Eigenvalues --- 0.05285 0.05896 0.06249 0.07357 0.07606 Eigenvalues --- 0.07731 0.07927 0.08104 0.08431 0.08550 Eigenvalues --- 0.09888 0.12069 0.15686 0.15878 0.16465 Eigenvalues --- 0.17110 0.18514 0.27887 0.36021 0.36030 Eigenvalues --- 0.36030 0.36034 0.36057 0.36058 0.36060 Eigenvalues --- 0.36197 0.36371 0.36745 0.38963 0.41324 Eigenvalues --- 0.44022 0.504021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D14 D8 D11 1 0.61518 -0.32793 0.23908 0.22122 0.21998 A30 D39 D42 A12 R3 1 0.16731 0.14934 0.14626 0.14424 -0.13164 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00207 -0.00062 -0.00084 -0.16898 2 R2 0.00249 -0.00020 -0.08637 -0.01998 3 R3 0.05444 -0.13164 0.00102 0.00707 4 R4 -0.41371 0.61518 0.00301 0.01871 5 R5 -0.00030 -0.02661 -0.01469 0.01945 6 R6 -0.05473 0.09060 -0.00868 0.02232 7 R7 -0.00253 -0.00003 -0.00008 0.03385 8 R8 -0.00314 0.00222 -0.01033 0.03827 9 R9 0.42356 -0.32793 -0.01091 0.04416 10 R10 -0.00254 0.00018 0.00379 0.05100 11 R11 -0.00307 0.00193 -0.01522 0.05285 12 R12 -0.04717 0.06528 -0.00678 0.05896 13 R13 -0.00019 -0.03063 -0.02278 0.06249 14 R14 0.03748 -0.11026 -0.00545 0.07357 15 R15 0.00348 -0.00580 0.00715 0.07606 16 R16 0.00389 -0.00876 -0.00940 0.07731 17 A1 -0.01730 0.01405 0.00769 0.07927 18 A2 -0.00922 0.00944 -0.00802 0.08104 19 A3 -0.00046 -0.05449 0.02916 0.08431 20 A4 -0.03007 0.02868 0.03337 0.08550 21 A5 0.03681 0.00935 0.00512 0.09888 22 A6 0.07208 -0.05439 -0.00874 0.12069 23 A7 -0.01757 -0.02967 -0.00014 0.15686 24 A8 0.01788 0.05643 0.00417 0.15878 25 A9 -0.00068 -0.02746 -0.00710 0.16465 26 A10 0.01350 -0.02808 0.00884 0.17110 27 A11 0.02376 -0.03139 -0.03667 0.18514 28 A12 -0.08258 0.14424 0.04070 0.27887 29 A13 0.01409 -0.00512 0.00005 0.36021 30 A14 -0.00235 -0.03563 -0.00129 0.36030 31 A15 -0.02780 0.03026 -0.00134 0.36030 32 A16 -0.01864 -0.00949 -0.00220 0.36034 33 A17 -0.01966 0.02667 -0.00148 0.36057 34 A18 -0.07034 0.10592 -0.00025 0.36058 35 A19 0.01597 -0.01062 -0.00328 0.36060 36 A20 0.01182 -0.02001 0.01341 0.36197 37 A21 0.01794 -0.02187 -0.00191 0.36371 38 A22 0.01619 -0.05235 -0.01038 0.36745 39 A23 -0.01498 0.08691 -0.02383 0.38963 40 A24 -0.00245 -0.03437 -0.00256 0.41324 41 A25 0.09972 -0.06594 -0.05503 0.44022 42 A26 0.05123 -0.04855 -0.03191 0.50402 43 A27 0.08017 -0.00525 0.000001000.00000 44 A28 -0.10114 0.06774 0.000001000.00000 45 A29 0.06347 0.00376 0.000001000.00000 46 A30 -0.28703 0.16731 0.000001000.00000 47 D1 -0.01251 -0.00288 0.000001000.00000 48 D2 -0.01733 -0.01360 0.000001000.00000 49 D3 0.10727 -0.11274 0.000001000.00000 50 D4 0.10245 -0.12346 0.000001000.00000 51 D5 0.02678 -0.09537 0.000001000.00000 52 D6 0.02197 -0.10609 0.000001000.00000 53 D7 0.05362 -0.05975 0.000001000.00000 54 D8 -0.24347 0.22122 0.000001000.00000 55 D9 0.14519 -0.06655 0.000001000.00000 56 D10 0.05113 -0.06099 0.000001000.00000 57 D11 -0.24596 0.21998 0.000001000.00000 58 D12 0.14270 -0.06778 0.000001000.00000 59 D13 0.03837 -0.04189 0.000001000.00000 60 D14 -0.25872 0.23908 0.000001000.00000 61 D15 0.12994 -0.04868 0.000001000.00000 62 D16 -0.00863 0.05614 0.000001000.00000 63 D17 0.12141 -0.10420 0.000001000.00000 64 D18 0.03954 0.01757 0.000001000.00000 65 D19 -0.01433 0.04526 0.000001000.00000 66 D20 0.11571 -0.11508 0.000001000.00000 67 D21 0.03385 0.00669 0.000001000.00000 68 D22 -0.00279 -0.00046 0.000001000.00000 69 D23 -0.00387 -0.00454 0.000001000.00000 70 D24 -0.00254 -0.00105 0.000001000.00000 71 D25 0.00138 -0.00343 0.000001000.00000 72 D26 0.00029 -0.00751 0.000001000.00000 73 D27 0.00162 -0.00402 0.000001000.00000 74 D28 -0.00055 0.00573 0.000001000.00000 75 D29 -0.00163 0.00165 0.000001000.00000 76 D30 -0.00030 0.00514 0.000001000.00000 77 D31 -0.05293 0.01913 0.000001000.00000 78 D32 -0.06373 0.01731 0.000001000.00000 79 D33 0.00941 -0.03122 0.000001000.00000 80 D34 -0.00138 -0.03305 0.000001000.00000 81 D35 -0.11722 0.11232 0.000001000.00000 82 D36 -0.12801 0.11049 0.000001000.00000 83 D37 -0.04675 0.10696 0.000001000.00000 84 D38 0.18096 -0.10573 0.000001000.00000 85 D39 -0.20597 0.14934 0.000001000.00000 86 D40 -0.05625 0.10388 0.000001000.00000 87 D41 0.17146 -0.10881 0.000001000.00000 88 D42 -0.21547 0.14626 0.000001000.00000 RFO step: Lambda0=4.129251047D-06 Lambda=-1.15867095D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05810247 RMS(Int)= 0.00512524 Iteration 2 RMS(Cart)= 0.00417715 RMS(Int)= 0.00274268 Iteration 3 RMS(Cart)= 0.00004597 RMS(Int)= 0.00274240 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00274240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03532 -0.00296 0.00000 -0.00197 -0.00197 2.03335 R2 2.03367 -0.00365 0.00000 -0.00273 -0.00273 2.03094 R3 2.71452 -0.00543 0.00000 0.02257 0.02260 2.73712 R4 4.10907 -0.01927 0.00000 -0.16939 -0.16829 3.94078 R5 2.02915 -0.00443 0.00000 -0.00315 -0.00315 2.02600 R6 2.56673 -0.04356 0.00000 -0.03914 -0.04024 2.52649 R7 2.03642 -0.00117 0.00000 -0.00142 -0.00142 2.03501 R8 2.03320 -0.00203 0.00000 -0.00171 -0.00171 2.03150 R9 5.12041 0.04962 0.00000 0.10695 0.10581 5.22622 R10 2.03623 -0.00136 0.00000 -0.00152 -0.00152 2.03471 R11 2.03457 -0.00145 0.00000 -0.00139 -0.00139 2.03318 R12 2.55541 -0.04388 0.00000 -0.03494 -0.03349 2.52192 R13 2.03133 -0.00366 0.00000 -0.00374 -0.00374 2.02759 R14 2.69658 0.00776 0.00000 0.02542 0.02567 2.72224 R15 2.06014 0.00642 0.00000 -0.00292 -0.00292 2.05722 R16 2.06413 0.01009 0.00000 0.00370 0.00370 2.06783 A1 2.00742 0.00368 0.00000 0.00504 0.00505 2.01246 A2 2.07147 -0.00425 0.00000 -0.01912 -0.01856 2.05291 A3 1.86892 -0.01446 0.00000 -0.01272 -0.01290 1.85601 A4 2.08284 -0.00287 0.00000 -0.00645 -0.00845 2.07439 A5 1.75014 0.00199 0.00000 -0.00492 -0.00599 1.74415 A6 1.55954 0.01860 0.00000 0.05624 0.05872 1.61825 A7 2.03824 -0.00301 0.00000 -0.00104 -0.00234 2.03590 A8 2.18215 0.00270 0.00000 -0.01070 -0.00861 2.17354 A9 2.05895 -0.00065 0.00000 0.00899 0.00773 2.06668 A10 2.08435 -0.00058 0.00000 0.00216 0.00229 2.08664 A11 2.12348 -0.00031 0.00000 0.00370 0.00350 2.12698 A12 1.44231 0.00870 0.00000 0.00881 0.00770 1.45001 A13 1.98538 0.00586 0.00000 0.01034 0.00986 1.99524 A14 1.81994 -0.02005 0.00000 -0.05128 -0.05100 1.76894 A15 1.85606 -0.00063 0.00000 0.00517 0.00558 1.86164 A16 1.82559 -0.01791 0.00000 -0.04898 -0.05109 1.77450 A17 1.87646 0.00367 0.00000 0.00754 0.00727 1.88373 A18 1.38804 0.00176 0.00000 0.00935 0.01282 1.40086 A19 1.98661 0.00500 0.00000 0.01022 0.01046 1.99707 A20 2.10401 -0.00007 0.00000 0.00589 0.00519 2.10921 A21 2.11511 0.00003 0.00000 -0.00296 -0.00346 2.11165 A22 2.04570 -0.00430 0.00000 0.00047 0.00139 2.04709 A23 2.17752 0.00478 0.00000 0.00753 0.00603 2.18355 A24 2.05216 -0.00194 0.00000 -0.01095 -0.01057 2.04159 A25 1.66321 0.02152 0.00000 0.06648 0.06393 1.72715 A26 2.49072 -0.02644 0.00000 -0.13049 -0.13112 2.35960 A27 1.65521 -0.01266 0.00000 -0.00330 0.00391 1.65912 A28 2.11130 0.00032 0.00000 0.03466 0.02529 2.13658 A29 2.06705 -0.01655 0.00000 -0.04705 -0.04788 2.01917 A30 1.33248 0.02975 0.00000 0.09991 0.11070 1.44318 D1 3.05986 -0.00224 0.00000 -0.01419 -0.01450 3.04536 D2 -0.17815 -0.01436 0.00000 -0.04803 -0.04800 -0.22615 D3 0.45280 0.00363 0.00000 0.02588 0.02606 0.47886 D4 -2.78521 -0.00849 0.00000 -0.00795 -0.00744 -2.79265 D5 -1.31763 -0.00899 0.00000 0.00008 0.00046 -1.31716 D6 1.72755 -0.02111 0.00000 -0.03375 -0.03303 1.69451 D7 2.08344 -0.00311 0.00000 -0.03333 -0.03065 2.05279 D8 -0.83239 0.02202 0.00000 0.12983 0.12314 -0.70925 D9 -2.11947 -0.01865 0.00000 -0.07171 -0.06829 -2.18776 D10 -2.09921 -0.00372 0.00000 -0.03493 -0.03267 -2.13188 D11 1.26815 0.02141 0.00000 0.12822 0.12112 1.38927 D12 -0.01893 -0.01926 0.00000 -0.07332 -0.07031 -0.08924 D13 -0.00950 -0.00270 0.00000 -0.03058 -0.02938 -0.03888 D14 -2.92533 0.02242 0.00000 0.13258 0.12440 -2.80092 D15 2.07078 -0.01825 0.00000 -0.06896 -0.06702 2.00376 D16 0.13548 0.00858 0.00000 0.03217 0.03188 0.16736 D17 2.80637 0.02232 0.00000 0.07473 0.07490 2.88128 D18 -1.64952 0.02682 0.00000 0.08623 0.08628 -1.56324 D19 -3.10357 -0.00379 0.00000 -0.00255 -0.00269 -3.10626 D20 -0.43268 0.00995 0.00000 0.04001 0.04033 -0.39235 D21 1.39461 0.01445 0.00000 0.05151 0.05171 1.44632 D22 2.05785 0.00046 0.00000 0.00119 0.00172 2.05958 D23 -2.10782 -0.00137 0.00000 -0.00906 -0.00911 -2.11693 D24 -0.02048 -0.00101 0.00000 -0.01000 -0.00950 -0.02998 D25 -0.01163 -0.00102 0.00000 -0.00342 -0.00302 -0.01465 D26 2.10589 -0.00285 0.00000 -0.01366 -0.01385 2.09203 D27 -2.08996 -0.00249 0.00000 -0.01460 -0.01425 -2.10421 D28 -2.11500 0.00241 0.00000 0.00750 0.00764 -2.10736 D29 0.00251 0.00058 0.00000 -0.00274 -0.00319 -0.00068 D30 2.08985 0.00095 0.00000 -0.00369 -0.00359 2.08627 D31 -1.39335 -0.01576 0.00000 -0.05237 -0.05413 -1.44748 D32 1.61060 -0.02871 0.00000 -0.07910 -0.08031 1.53029 D33 3.12936 0.00408 0.00000 -0.00022 -0.00148 3.12788 D34 -0.14988 -0.00886 0.00000 -0.02696 -0.02765 -0.17753 D35 0.42584 -0.01045 0.00000 -0.03804 -0.03816 0.38768 D36 -2.85339 -0.02339 0.00000 -0.06477 -0.06434 -2.91773 D37 -1.73701 0.01930 0.00000 0.07606 0.07907 -1.65794 D38 1.24574 -0.00382 0.00000 -0.06851 -0.07653 1.16921 D39 2.82838 0.02466 0.00000 0.05073 0.05024 2.87863 D40 1.26648 0.00615 0.00000 0.05006 0.05382 1.32030 D41 -2.03396 -0.01697 0.00000 -0.09451 -0.10178 -2.13574 D42 -0.45131 0.01151 0.00000 0.02473 0.02500 -0.42632 Item Value Threshold Converged? Maximum Force 0.049620 0.000450 NO RMS Force 0.014786 0.000300 NO Maximum Displacement 0.277160 0.001800 NO RMS Displacement 0.058074 0.001200 NO Predicted change in Energy=-5.434154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584767 -2.749393 0.137825 2 1 0 0.086370 -2.917015 1.076591 3 1 0 0.979431 -3.629425 -0.336325 4 6 0 1.277467 -1.489731 -0.039231 5 1 0 1.844228 -1.375385 -0.942077 6 6 0 1.141265 -0.430308 0.764846 7 1 0 0.603593 -0.532950 1.692229 8 1 0 1.834307 0.391221 0.743508 9 6 0 -0.904205 0.212091 -0.982122 10 1 0 -1.761004 0.194354 -0.330272 11 1 0 -0.687300 1.177083 -1.405593 12 6 0 -0.458905 -0.906630 -1.557600 13 1 0 0.391117 -0.821198 -2.206749 14 6 0 -0.901675 -2.238366 -1.232616 15 1 0 -1.912923 -2.584042 -1.440005 16 1 0 -0.637508 -3.015818 -1.955920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074726 1.816981 0.000000 4 C 1.448423 2.168158 2.180684 0.000000 5 H 2.154142 3.088966 2.489077 1.072112 0.000000 6 C 2.465968 2.719136 3.387199 1.336962 2.073864 7 H 2.707239 2.516008 3.720812 2.089855 3.031245 8 H 3.433898 3.756415 4.249993 2.112044 2.441760 9 C 3.498815 3.874384 4.326938 2.923173 3.174204 10 H 3.793073 3.882354 4.704393 3.486138 3.979458 11 H 4.406530 4.849892 5.198448 3.583177 3.624718 12 C 2.712838 3.358264 3.312694 2.379168 2.429614 13 H 3.041786 3.907127 3.425017 2.435300 2.004508 14 C 2.085369 2.601775 2.505383 2.594856 2.892945 15 H 2.958943 3.231300 3.267515 3.652160 3.978061 16 H 2.438997 3.119277 2.369408 3.109625 3.142914 6 7 8 9 10 6 C 0.000000 7 H 1.076878 0.000000 8 H 1.075022 1.807988 0.000000 9 C 2.765597 3.159224 3.241811 0.000000 10 H 3.164277 3.195434 3.757395 1.076721 0.000000 11 H 3.261620 3.766580 3.405102 1.075911 1.809672 12 C 2.860276 3.439466 3.498333 1.334542 2.100943 13 H 3.089643 3.915389 3.500968 2.060403 3.030535 14 C 3.381202 3.705266 4.278479 2.463229 2.733277 15 H 4.339124 4.511177 5.259434 3.007578 2.995675 16 H 4.153488 4.584098 5.000469 3.382131 3.769640 11 12 13 14 15 11 H 0.000000 12 C 2.101697 0.000000 13 H 2.407896 1.072955 0.000000 14 C 3.426540 1.440549 2.151421 0.000000 15 H 3.955932 2.222995 3.000686 1.088635 0.000000 16 H 4.229156 2.153888 2.436666 1.094251 1.441973 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 1.170218 1.168701 -0.226618 2 1 0 1.457373 1.194583 -1.263272 3 1 0 1.412070 2.049834 0.339199 4 6 0 1.182206 -0.116278 0.441673 5 1 0 0.982434 -0.112351 1.495001 6 6 0 1.281280 -1.294372 -0.182626 7 1 0 1.513951 -1.320615 -1.233741 8 1 0 1.521359 -2.198748 0.346654 9 6 0 -1.478076 -1.117795 -0.240091 10 1 0 -1.673274 -1.101165 -1.298840 11 1 0 -1.875656 -1.976358 0.272144 12 6 0 -1.193725 0.006046 0.421067 13 1 0 -1.021637 -0.074569 1.477058 14 6 0 -0.911937 1.279001 -0.191601 15 1 0 -1.664930 1.841987 -0.740396 16 1 0 -0.951483 2.145579 0.475380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402784 3.5072765 2.2570633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5032703426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002296 0.000535 -0.006798 Ang= -0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724075. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.539966818 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065693680 0.021053816 -0.036633114 2 1 0.003852327 0.000358126 0.000346472 3 1 0.001776400 0.002685347 0.001281229 4 6 0.030635115 0.007447960 0.037849763 5 1 0.008450691 -0.004465127 0.004995899 6 6 0.032577256 -0.035375234 0.019427463 7 1 -0.006144234 0.003254131 -0.003829366 8 1 -0.011023666 0.007273270 -0.012686501 9 6 -0.030748770 -0.011003224 -0.036982916 10 1 0.004762816 -0.001849838 0.004957994 11 1 0.013476626 0.000337046 0.010180420 12 6 -0.032914319 0.033940310 -0.012805046 13 1 -0.005080861 0.000592130 -0.006836199 14 6 0.039253982 -0.065906480 -0.016105293 15 1 -0.023700650 0.027923919 0.054325278 16 1 0.040520967 0.013733849 -0.007486083 ------------------------------------------------------------------- Cartesian Forces: Max 0.065906480 RMS 0.024717209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037868553 RMS 0.011611194 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 --- -0.16330 -0.00168 0.00697 0.01886 0.02009 Eigenvalues --- 0.02252 0.03413 0.03807 0.04638 0.05192 Eigenvalues --- 0.05278 0.06122 0.06453 0.07401 0.07535 Eigenvalues --- 0.07761 0.07874 0.08077 0.08418 0.08856 Eigenvalues --- 0.09959 0.12218 0.15373 0.15807 0.16202 Eigenvalues --- 0.17426 0.18700 0.27866 0.36021 0.36030 Eigenvalues --- 0.36030 0.36035 0.36057 0.36058 0.36061 Eigenvalues --- 0.36220 0.36372 0.36850 0.39141 0.41353 Eigenvalues --- 0.44706 0.504121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D14 D11 D8 1 0.67505 -0.35821 0.17362 0.15761 0.15693 A30 D42 R3 D39 A12 1 0.14564 0.14097 -0.13900 0.13777 0.13558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00198 -0.00050 -0.03045 -0.16330 2 R2 0.00236 -0.00003 0.06994 -0.00168 3 R3 0.05620 -0.13900 -0.00402 0.00697 4 R4 -0.42715 0.67505 0.00241 0.01886 5 R5 -0.00046 -0.02471 0.01858 0.02009 6 R6 -0.05363 0.09519 -0.01155 0.02252 7 R7 -0.00260 0.00036 -0.00047 0.03413 8 R8 -0.00323 0.00233 -0.00922 0.03807 9 R9 0.43357 -0.35821 -0.01119 0.04638 10 R10 -0.00262 0.00052 0.00746 0.05192 11 R11 -0.00315 0.00205 -0.01254 0.05278 12 R12 -0.05299 0.07123 -0.01191 0.06122 13 R13 -0.00038 -0.02823 -0.01254 0.06453 14 R14 0.03669 -0.11545 0.00197 0.07401 15 R15 0.00333 -0.00312 -0.01277 0.07535 16 R16 0.00407 -0.00793 -0.00560 0.07761 17 A1 -0.01924 0.01498 0.00490 0.07874 18 A2 -0.01244 0.01967 -0.00250 0.08077 19 A3 0.00130 -0.05617 0.01443 0.08418 20 A4 -0.02977 0.02920 0.03411 0.08856 21 A5 0.04155 0.01150 0.00256 0.09959 22 A6 0.06651 -0.06879 -0.00871 0.12218 23 A7 -0.01549 -0.03080 -0.00095 0.15373 24 A8 0.01391 0.06230 0.00221 0.15807 25 A9 0.00084 -0.03132 0.00133 0.16202 26 A10 0.01010 -0.02425 0.00747 0.17426 27 A11 0.02301 -0.03082 -0.02635 0.18700 28 A12 -0.07737 0.13558 0.02594 0.27866 29 A13 0.01367 -0.00602 0.00011 0.36021 30 A14 -0.00554 -0.01971 -0.00019 0.36030 31 A15 -0.02998 0.02865 -0.00072 0.36030 32 A16 -0.01666 0.00215 -0.00117 0.36035 33 A17 -0.01844 0.02491 -0.00095 0.36057 34 A18 -0.07751 0.10270 -0.00016 0.36058 35 A19 0.01412 -0.01133 -0.00192 0.36061 36 A20 0.01019 -0.01917 0.00721 0.36220 37 A21 0.01937 -0.02035 -0.00110 0.36372 38 A22 0.01603 -0.05241 -0.00436 0.36850 39 A23 -0.01561 0.08497 -0.01332 0.39141 40 A24 -0.00234 -0.03134 -0.00034 0.41353 41 A25 0.11186 -0.09281 -0.03221 0.44706 42 A26 0.05280 -0.00486 -0.02038 0.50412 43 A27 0.07567 -0.01006 0.000001000.00000 44 A28 -0.07301 0.03234 0.000001000.00000 45 A29 0.05264 0.01915 0.000001000.00000 46 A30 -0.30420 0.14564 0.000001000.00000 47 D1 -0.01169 -0.00069 0.000001000.00000 48 D2 -0.01858 -0.00192 0.000001000.00000 49 D3 0.10611 -0.12151 0.000001000.00000 50 D4 0.09922 -0.12274 0.000001000.00000 51 D5 0.02501 -0.10027 0.000001000.00000 52 D6 0.01811 -0.10151 0.000001000.00000 53 D7 0.04378 -0.04043 0.000001000.00000 54 D8 -0.22117 0.15693 0.000001000.00000 55 D9 0.13484 -0.03966 0.000001000.00000 56 D10 0.04131 -0.03974 0.000001000.00000 57 D11 -0.22364 0.15761 0.000001000.00000 58 D12 0.13237 -0.03898 0.000001000.00000 59 D13 0.03245 -0.02374 0.000001000.00000 60 D14 -0.23249 0.17362 0.000001000.00000 61 D15 0.12351 -0.02297 0.000001000.00000 62 D16 -0.00646 0.04198 0.000001000.00000 63 D17 0.12474 -0.12661 0.000001000.00000 64 D18 0.04315 -0.01134 0.000001000.00000 65 D19 -0.01456 0.04093 0.000001000.00000 66 D20 0.11664 -0.12766 0.000001000.00000 67 D21 0.03505 -0.01240 0.000001000.00000 68 D22 -0.00191 -0.00335 0.000001000.00000 69 D23 -0.00216 -0.00439 0.000001000.00000 70 D24 -0.00283 0.00208 0.000001000.00000 71 D25 0.00018 -0.00117 0.000001000.00000 72 D26 -0.00006 -0.00221 0.000001000.00000 73 D27 -0.00074 0.00427 0.000001000.00000 74 D28 -0.00046 0.00308 0.000001000.00000 75 D29 -0.00070 0.00204 0.000001000.00000 76 D30 -0.00138 0.00852 0.000001000.00000 77 D31 -0.05261 0.03498 0.000001000.00000 78 D32 -0.06683 0.04002 0.000001000.00000 79 D33 0.01268 -0.02877 0.000001000.00000 80 D34 -0.00154 -0.02373 0.000001000.00000 81 D35 -0.11905 0.12347 0.000001000.00000 82 D36 -0.13327 0.12851 0.000001000.00000 83 D37 -0.04982 0.08310 0.000001000.00000 84 D38 0.19857 -0.08609 0.000001000.00000 85 D39 -0.20654 0.13777 0.000001000.00000 86 D40 -0.06244 0.08630 0.000001000.00000 87 D41 0.18595 -0.08289 0.000001000.00000 88 D42 -0.21916 0.14097 0.000001000.00000 RFO step: Lambda0=5.493139414D-03 Lambda=-8.56898593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06614162 RMS(Int)= 0.00785869 Iteration 2 RMS(Cart)= 0.00634352 RMS(Int)= 0.00429580 Iteration 3 RMS(Cart)= 0.00007445 RMS(Int)= 0.00429517 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00429517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00154 0.00000 -0.00022 -0.00022 2.03313 R2 2.03094 -0.00211 0.00000 -0.00119 -0.00119 2.02975 R3 2.73712 0.00041 0.00000 -0.00394 -0.00406 2.73306 R4 3.94078 -0.03534 0.00000 -0.10916 -0.10711 3.83367 R5 2.02600 -0.00022 0.00000 -0.00025 -0.00025 2.02575 R6 2.52649 -0.02310 0.00000 0.00753 0.00582 2.53232 R7 2.03501 -0.00054 0.00000 -0.00041 -0.00041 2.03460 R8 2.03150 -0.00130 0.00000 -0.00075 -0.00075 2.03075 R9 5.22622 0.03787 0.00000 0.00694 0.00478 5.23100 R10 2.03471 -0.00076 0.00000 -0.00082 -0.00082 2.03388 R11 2.03318 -0.00099 0.00000 -0.00085 -0.00085 2.03233 R12 2.52192 -0.02306 0.00000 0.00529 0.00749 2.52941 R13 2.02759 0.00016 0.00000 -0.00236 -0.00236 2.02523 R14 2.72224 0.00751 0.00000 0.00008 0.00099 2.72324 R15 2.05722 0.00280 0.00000 -0.00923 -0.00923 2.04799 R16 2.06783 0.00497 0.00000 -0.00538 -0.00538 2.06245 A1 2.01246 0.00204 0.00000 0.00391 0.00420 2.01667 A2 2.05291 -0.00346 0.00000 -0.01647 -0.01561 2.03730 A3 1.85601 -0.00832 0.00000 -0.01886 -0.02001 1.83600 A4 2.07439 -0.00345 0.00000 -0.00848 -0.01145 2.06294 A5 1.74415 0.00121 0.00000 0.00364 0.00222 1.74637 A6 1.61825 0.01549 0.00000 0.05214 0.05657 1.67482 A7 2.03590 -0.00182 0.00000 -0.01150 -0.01315 2.02275 A8 2.17354 -0.00069 0.00000 -0.00135 0.00162 2.17516 A9 2.06668 0.00152 0.00000 0.00935 0.00763 2.07431 A10 2.08664 0.00043 0.00000 0.00125 0.00244 2.08908 A11 2.12698 0.00057 0.00000 0.00022 -0.00008 2.12690 A12 1.45001 0.00348 0.00000 0.03393 0.03035 1.48036 A13 1.99524 0.00391 0.00000 0.00711 0.00644 2.00167 A14 1.76894 -0.01557 0.00000 -0.06858 -0.06735 1.70159 A15 1.86164 -0.00045 0.00000 0.01201 0.01312 1.87476 A16 1.77450 -0.01538 0.00000 -0.06655 -0.06874 1.70576 A17 1.88373 0.00228 0.00000 0.01161 0.01118 1.89491 A18 1.40086 0.00123 0.00000 0.03715 0.04066 1.44152 A19 1.99707 0.00374 0.00000 0.00642 0.00659 2.00366 A20 2.10921 0.00056 0.00000 0.00504 0.00502 2.11423 A21 2.11165 0.00015 0.00000 -0.00458 -0.00530 2.10635 A22 2.04709 0.00022 0.00000 0.00286 0.00408 2.05117 A23 2.18355 0.00079 0.00000 0.02130 0.01953 2.20308 A24 2.04159 -0.00223 0.00000 -0.02662 -0.02604 2.01556 A25 1.72715 0.01785 0.00000 0.05459 0.04862 1.77576 A26 2.35960 -0.02620 0.00000 -0.17040 -0.17215 2.18744 A27 1.65912 -0.00484 0.00000 0.02968 0.03709 1.69621 A28 2.13658 0.00034 0.00000 0.03009 0.00750 2.14408 A29 2.01917 -0.01251 0.00000 -0.03067 -0.03295 1.98621 A30 1.44318 0.02541 0.00000 0.15421 0.16873 1.61191 D1 3.04536 -0.00251 0.00000 -0.02392 -0.02476 3.02060 D2 -0.22615 -0.01136 0.00000 -0.05530 -0.05582 -0.28197 D3 0.47886 0.00567 0.00000 0.01305 0.01329 0.49215 D4 -2.79265 -0.00318 0.00000 -0.01833 -0.01777 -2.81042 D5 -1.31716 -0.00405 0.00000 -0.01971 -0.01959 -1.33675 D6 1.69451 -0.01290 0.00000 -0.05109 -0.05064 1.64387 D7 2.05279 -0.00321 0.00000 -0.05014 -0.04547 2.00733 D8 -0.70925 0.01738 0.00000 0.18406 0.17306 -0.53619 D9 -2.18776 -0.01394 0.00000 -0.06526 -0.05984 -2.24760 D10 -2.13188 -0.00352 0.00000 -0.05125 -0.04725 -2.17913 D11 1.38927 0.01707 0.00000 0.18295 0.17127 1.56054 D12 -0.08924 -0.01425 0.00000 -0.06637 -0.06163 -0.15087 D13 -0.03888 -0.00333 0.00000 -0.04743 -0.04467 -0.08355 D14 -2.80092 0.01726 0.00000 0.18677 0.17385 -2.62707 D15 2.00376 -0.01405 0.00000 -0.06255 -0.05904 1.94471 D16 0.16736 0.00520 0.00000 0.03748 0.03681 0.20418 D17 2.88128 0.01957 0.00000 0.06266 0.06323 2.94451 D18 -1.56324 0.02119 0.00000 0.09757 0.09742 -1.46582 D19 -3.10626 -0.00402 0.00000 0.00414 0.00347 -3.10279 D20 -0.39235 0.01035 0.00000 0.02932 0.02989 -0.36245 D21 1.44632 0.01197 0.00000 0.06423 0.06408 1.51040 D22 2.05958 0.00084 0.00000 0.00242 0.00256 2.06214 D23 -2.11693 -0.00160 0.00000 -0.01848 -0.01871 -2.13564 D24 -0.02998 -0.00113 0.00000 -0.01324 -0.01219 -0.04217 D25 -0.01465 -0.00060 0.00000 -0.00629 -0.00585 -0.02050 D26 2.09203 -0.00304 0.00000 -0.02718 -0.02712 2.06491 D27 -2.10421 -0.00257 0.00000 -0.02195 -0.02060 -2.12480 D28 -2.10736 0.00238 0.00000 0.01251 0.01226 -2.09511 D29 -0.00068 -0.00005 0.00000 -0.00839 -0.00902 -0.00970 D30 2.08627 0.00041 0.00000 -0.00315 -0.00249 2.08377 D31 -1.44748 -0.01377 0.00000 -0.06149 -0.06317 -1.51066 D32 1.53029 -0.02306 0.00000 -0.08234 -0.08311 1.44717 D33 3.12788 0.00353 0.00000 -0.00479 -0.00622 3.12166 D34 -0.17753 -0.00575 0.00000 -0.02565 -0.02616 -0.20369 D35 0.38768 -0.01040 0.00000 -0.02648 -0.02674 0.36095 D36 -2.91773 -0.01968 0.00000 -0.04733 -0.04668 -2.96441 D37 -1.65794 0.01605 0.00000 0.11344 0.11583 -1.54210 D38 1.16921 -0.00939 0.00000 -0.13953 -0.14821 1.02099 D39 2.87863 0.01540 0.00000 0.05904 0.05821 2.93684 D40 1.32030 0.00700 0.00000 0.09512 0.09870 1.41900 D41 -2.13574 -0.01844 0.00000 -0.15785 -0.16535 -2.30109 D42 -0.42632 0.00635 0.00000 0.04072 0.04107 -0.38524 Item Value Threshold Converged? Maximum Force 0.037869 0.000450 NO RMS Force 0.011611 0.000300 NO Maximum Displacement 0.336619 0.001800 NO RMS Displacement 0.066107 0.001200 NO Predicted change in Energy=-4.659298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552200 -2.736345 0.110151 2 1 0 0.010291 -2.881327 1.028217 3 1 0 0.954064 -3.626880 -0.336097 4 6 0 1.308427 -1.509602 -0.012046 5 1 0 1.933860 -1.429563 -0.878975 6 6 0 1.143440 -0.432475 0.767887 7 1 0 0.547370 -0.507179 1.661376 8 1 0 1.840403 0.385454 0.760383 9 6 0 -0.905007 0.208456 -0.980139 10 1 0 -1.714644 0.178597 -0.271630 11 1 0 -0.707144 1.179287 -1.398422 12 6 0 -0.488283 -0.901116 -1.602064 13 1 0 0.309940 -0.801805 -2.310253 14 6 0 -0.856092 -2.253838 -1.268066 15 1 0 -1.883317 -2.599220 -1.261874 16 1 0 -0.566481 -2.987956 -2.021961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 H 1.074096 1.818766 0.000000 4 C 1.446275 2.156139 2.171048 0.000000 5 H 2.143603 3.073291 2.466357 1.071979 0.000000 6 C 2.467793 2.710845 3.385095 1.340044 2.081130 7 H 2.715788 2.515139 3.726638 2.093896 3.037520 8 H 3.439171 3.754052 4.252844 2.114445 2.447552 9 C 3.461797 3.797107 4.310538 2.964492 3.279101 10 H 3.712307 3.745415 4.648420 3.472226 4.033190 11 H 4.381086 4.784545 5.194938 3.635200 3.748442 12 C 2.717048 3.329893 3.333591 2.475192 2.582419 13 H 3.107972 3.944564 3.506171 2.603787 2.253831 14 C 2.028689 2.533234 2.455702 2.610865 2.935073 15 H 2.798749 2.984937 3.156561 3.596744 4.010679 16 H 2.420879 3.106062 2.358478 3.120989 3.160175 6 7 8 9 10 6 C 0.000000 7 H 1.076663 0.000000 8 H 1.074626 1.811219 0.000000 9 C 2.768126 3.098247 3.255460 0.000000 10 H 3.102039 3.053442 3.707586 1.076284 0.000000 11 H 3.273427 3.712187 3.432288 1.075464 1.812759 12 C 2.915272 3.446418 3.557975 1.338506 2.107082 13 H 3.210307 3.989613 3.630524 2.065412 3.035805 14 C 3.385350 3.688109 4.283871 2.479553 2.765273 15 H 4.239808 4.339385 5.183038 2.986554 2.953861 16 H 4.151815 4.578416 4.991435 3.378912 3.795918 11 12 13 14 15 11 H 0.000000 12 C 2.101771 0.000000 13 H 2.406371 1.071706 0.000000 14 C 3.438826 1.441075 2.134054 0.000000 15 H 3.959689 2.223827 3.023272 1.083752 0.000000 16 H 4.215982 2.130102 2.372864 1.091404 1.569365 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 1.107010 1.183668 -0.243607 2 1 0 1.348898 1.191792 -1.291917 3 1 0 1.354218 2.079024 0.295754 4 6 0 1.230125 -0.083497 0.442576 5 1 0 1.098755 -0.054695 1.506085 6 6 0 1.314920 -1.274140 -0.166438 7 1 0 1.482863 -1.318988 -1.228975 8 1 0 1.582337 -2.167078 0.368323 9 6 0 -1.449395 -1.150605 -0.242748 10 1 0 -1.565331 -1.160860 -1.312721 11 1 0 -1.844888 -2.013894 0.262169 12 6 0 -1.243757 -0.006130 0.420191 13 1 0 -1.154985 -0.060720 1.486818 14 6 0 -0.918293 1.270138 -0.164539 15 1 0 -1.553422 1.762785 -0.891470 16 1 0 -0.992109 2.106027 0.533318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203676 3.4807687 2.2485184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0683271866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.004182 0.000765 -0.010302 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724096. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582345808 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064784187 0.019389415 -0.041646123 2 1 0.003333569 -0.001655963 0.000935240 3 1 0.002786323 0.000803979 0.003134020 4 6 0.022290789 0.016111137 0.032241261 5 1 0.006907519 -0.001559834 0.002447212 6 6 0.029961270 -0.036906156 0.015442052 7 1 -0.005521664 0.003193801 -0.004133798 8 1 -0.009063435 0.006151349 -0.011709122 9 6 -0.027624748 -0.016121939 -0.036091941 10 1 0.004951725 -0.001692007 0.004604151 11 1 0.012301042 0.000187220 0.008773399 12 6 -0.026139559 0.036193282 -0.002948905 13 1 -0.001584721 0.001657495 -0.005549256 14 6 0.038929149 -0.058646331 -0.000777596 15 1 -0.007891731 0.021064363 0.039393624 16 1 0.021148659 0.011830190 -0.004114218 ------------------------------------------------------------------- Cartesian Forces: Max 0.064784187 RMS 0.022014895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040948512 RMS 0.009881158 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 --- -0.14954 0.00640 0.01358 0.01902 0.02214 Eigenvalues --- 0.02620 0.03453 0.03749 0.04958 0.05282 Eigenvalues --- 0.05462 0.06358 0.06656 0.07215 0.07548 Eigenvalues --- 0.07600 0.07938 0.08241 0.08356 0.08813 Eigenvalues --- 0.09884 0.12489 0.14756 0.15752 0.16028 Eigenvalues --- 0.17814 0.18760 0.27579 0.36021 0.36030 Eigenvalues --- 0.36031 0.36035 0.36058 0.36058 0.36060 Eigenvalues --- 0.36245 0.36372 0.36855 0.39221 0.41458 Eigenvalues --- 0.45186 0.503641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D17 D36 D20 1 0.73684 -0.35950 -0.15059 0.14427 -0.14181 R3 D35 D42 D3 D39 1 -0.13680 0.13540 0.13137 -0.12953 0.12635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00192 -0.00093 -0.05637 -0.14954 2 R2 0.00221 -0.00019 0.01003 0.00640 3 R3 0.05830 -0.13680 0.02782 0.01358 4 R4 -0.45264 0.73684 -0.00052 0.01902 5 R5 -0.00059 -0.02395 0.00519 0.02214 6 R6 -0.05238 0.07825 -0.03615 0.02620 7 R7 -0.00274 0.00023 0.00318 0.03453 8 R8 -0.00344 0.00204 -0.00518 0.03749 9 R9 0.45423 -0.35950 -0.00935 0.04958 10 R10 -0.00279 0.00055 0.01213 0.05282 11 R11 -0.00334 0.00190 -0.00594 0.05462 12 R12 -0.05871 0.05709 -0.01037 0.06358 13 R13 -0.00063 -0.02608 -0.00392 0.06656 14 R14 0.03497 -0.11135 -0.00245 0.07215 15 R15 0.00300 0.00214 0.00843 0.07548 16 R16 0.00415 -0.00481 -0.01026 0.07600 17 A1 -0.02110 0.01660 0.00390 0.07938 18 A2 -0.01590 0.02935 0.00374 0.08241 19 A3 0.00247 -0.05542 0.00876 0.08356 20 A4 -0.03050 0.03466 0.02561 0.08813 21 A5 0.04588 0.01046 0.00028 0.09884 22 A6 0.06421 -0.08937 -0.00874 0.12489 23 A7 -0.01417 -0.02452 0.00398 0.14756 24 A8 0.00955 0.06232 0.00086 0.15752 25 A9 0.00316 -0.03624 -0.00085 0.16028 26 A10 0.00645 -0.02229 0.00744 0.17814 27 A11 0.02459 -0.03155 -0.01798 0.18760 28 A12 -0.06933 0.11891 0.01580 0.27579 29 A13 0.01369 -0.00594 0.00033 0.36021 30 A14 -0.01395 0.00525 -0.00012 0.36030 31 A15 -0.03205 0.02677 -0.00070 0.36031 32 A16 -0.02046 0.02597 -0.00101 0.36035 33 A17 -0.01577 0.02300 -0.00100 0.36058 34 A18 -0.08237 0.08533 -0.00008 0.36058 35 A19 0.01293 -0.01073 -0.00138 0.36060 36 A20 0.00938 -0.01978 0.00272 0.36245 37 A21 0.02155 -0.01971 -0.00063 0.36372 38 A22 0.01666 -0.05650 -0.00181 0.36855 39 A23 -0.01628 0.07760 -0.00915 0.39221 40 A24 -0.00329 -0.01931 -0.00221 0.41458 41 A25 0.13198 -0.11822 -0.03082 0.45186 42 A26 0.05298 0.07071 -0.00745 0.50364 43 A27 0.07682 -0.03998 0.000001000.00000 44 A28 -0.03395 0.00129 0.000001000.00000 45 A29 0.03511 0.03171 0.000001000.00000 46 A30 -0.30288 0.08280 0.000001000.00000 47 D1 -0.01212 0.00861 0.000001000.00000 48 D2 -0.02270 0.01584 0.000001000.00000 49 D3 0.10604 -0.12953 0.000001000.00000 50 D4 0.09546 -0.12230 0.000001000.00000 51 D5 0.02298 -0.09831 0.000001000.00000 52 D6 0.01240 -0.09108 0.000001000.00000 53 D7 0.02607 -0.01061 0.000001000.00000 54 D8 -0.19163 0.07222 0.000001000.00000 55 D9 0.11755 -0.01777 0.000001000.00000 56 D10 0.02293 -0.00813 0.000001000.00000 57 D11 -0.19477 0.07470 0.000001000.00000 58 D12 0.11441 -0.01529 0.000001000.00000 59 D13 0.01850 0.00652 0.000001000.00000 60 D14 -0.19920 0.08935 0.000001000.00000 61 D15 0.10998 -0.00064 0.000001000.00000 62 D16 -0.00170 0.02587 0.000001000.00000 63 D17 0.13230 -0.15059 0.000001000.00000 64 D18 0.05369 -0.04802 0.000001000.00000 65 D19 -0.01402 0.03466 0.000001000.00000 66 D20 0.11999 -0.14181 0.000001000.00000 67 D21 0.04137 -0.03923 0.000001000.00000 68 D22 -0.00118 -0.00844 0.000001000.00000 69 D23 -0.00175 -0.00038 0.000001000.00000 70 D24 -0.00545 0.00650 0.000001000.00000 71 D25 -0.00117 0.00232 0.000001000.00000 72 D26 -0.00174 0.01038 0.000001000.00000 73 D27 -0.00545 0.01726 0.000001000.00000 74 D28 0.00018 -0.00207 0.000001000.00000 75 D29 -0.00039 0.00599 0.000001000.00000 76 D30 -0.00409 0.01287 0.000001000.00000 77 D31 -0.05837 0.06000 0.000001000.00000 78 D32 -0.07820 0.06888 0.000001000.00000 79 D33 0.01543 -0.02285 0.000001000.00000 80 D34 -0.00440 -0.01398 0.000001000.00000 81 D35 -0.12355 0.13540 0.000001000.00000 82 D36 -0.14338 0.14427 0.000001000.00000 83 D37 -0.03717 0.03150 0.000001000.00000 84 D38 0.21032 -0.01570 0.000001000.00000 85 D39 -0.20217 0.12635 0.000001000.00000 86 D40 -0.05477 0.03652 0.000001000.00000 87 D41 0.19273 -0.01068 0.000001000.00000 88 D42 -0.21977 0.13137 0.000001000.00000 RFO step: Lambda0=1.886963036D-02 Lambda=-4.85738072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.06097055 RMS(Int)= 0.00487478 Iteration 2 RMS(Cart)= 0.00407247 RMS(Int)= 0.00229991 Iteration 3 RMS(Cart)= 0.00002030 RMS(Int)= 0.00229976 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00229976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00066 0.00000 0.00025 0.00025 2.03338 R2 2.02975 -0.00093 0.00000 -0.00002 -0.00002 2.02972 R3 2.73306 0.00657 0.00000 -0.02730 -0.02753 2.70554 R4 3.83367 -0.04095 0.00000 0.09393 0.09504 3.92871 R5 2.02575 0.00193 0.00000 -0.00094 -0.00094 2.02481 R6 2.53232 -0.02652 0.00000 -0.01089 -0.01182 2.52050 R7 2.03460 -0.00060 0.00000 -0.00122 -0.00122 2.03338 R8 2.03075 -0.00111 0.00000 -0.00121 -0.00121 2.02954 R9 5.23100 0.02763 0.00000 -0.11668 -0.11785 5.11315 R10 2.03388 -0.00065 0.00000 -0.00117 -0.00117 2.03271 R11 2.03233 -0.00098 0.00000 -0.00146 -0.00146 2.03087 R12 2.52941 -0.02571 0.00000 -0.01310 -0.01206 2.51735 R13 2.02523 0.00264 0.00000 -0.00147 -0.00147 2.02377 R14 2.72324 0.01071 0.00000 -0.01603 -0.01531 2.70792 R15 2.04799 0.00099 0.00000 -0.00785 -0.00785 2.04014 R16 2.06245 0.00050 0.00000 -0.01332 -0.01332 2.04914 A1 2.01667 0.00063 0.00000 0.00408 0.00420 2.02087 A2 2.03730 -0.00272 0.00000 -0.00280 -0.00220 2.03510 A3 1.83600 -0.00493 0.00000 -0.03950 -0.04031 1.79569 A4 2.06294 -0.00340 0.00000 0.00106 -0.00015 2.06279 A5 1.74637 0.00044 0.00000 0.00373 0.00284 1.74920 A6 1.67482 0.01353 0.00000 0.03175 0.03403 1.70885 A7 2.02275 0.00201 0.00000 -0.00004 -0.00064 2.02211 A8 2.17516 -0.00492 0.00000 -0.00016 0.00063 2.17579 A9 2.07431 0.00198 0.00000 -0.00412 -0.00474 2.06958 A10 2.08908 0.00074 0.00000 -0.00494 -0.00333 2.08576 A11 2.12690 0.00083 0.00000 -0.00905 -0.01023 2.11666 A12 1.48036 0.00044 0.00000 0.06465 0.06229 1.54265 A13 2.00167 0.00297 0.00000 0.00824 0.00798 2.00965 A14 1.70159 -0.01242 0.00000 -0.07199 -0.07111 1.63049 A15 1.87476 -0.00020 0.00000 0.01853 0.01937 1.89413 A16 1.70576 -0.01279 0.00000 -0.06525 -0.06585 1.63991 A17 1.89491 0.00101 0.00000 0.01221 0.01188 1.90679 A18 1.44152 0.00051 0.00000 0.06238 0.06355 1.50507 A19 2.00366 0.00307 0.00000 0.00712 0.00709 2.01075 A20 2.11423 0.00061 0.00000 -0.00317 -0.00222 2.11201 A21 2.10635 0.00037 0.00000 -0.00799 -0.00911 2.09724 A22 2.05117 0.00194 0.00000 -0.01178 -0.01156 2.03961 A23 2.20308 -0.00445 0.00000 0.01740 0.01711 2.22019 A24 2.01556 0.00151 0.00000 -0.00901 -0.00903 2.00653 A25 1.77576 0.01375 0.00000 0.01052 0.00632 1.78209 A26 2.18744 -0.02108 0.00000 -0.13000 -0.13456 2.05288 A27 1.69621 -0.00036 0.00000 0.01434 0.01631 1.71252 A28 2.14408 -0.00296 0.00000 -0.01087 -0.02576 2.11833 A29 1.98621 -0.00722 0.00000 0.00052 -0.00018 1.98604 A30 1.61191 0.01856 0.00000 0.15952 0.16495 1.77686 D1 3.02060 -0.00220 0.00000 -0.02211 -0.02256 2.99803 D2 -0.28197 -0.00875 0.00000 -0.05405 -0.05453 -0.33650 D3 0.49215 0.00661 0.00000 -0.02736 -0.02706 0.46508 D4 -2.81042 0.00005 0.00000 -0.05930 -0.05903 -2.86945 D5 -1.33675 -0.00093 0.00000 -0.05043 -0.05041 -1.38716 D6 1.64387 -0.00749 0.00000 -0.08237 -0.08238 1.56150 D7 2.00733 -0.00244 0.00000 -0.03359 -0.03072 1.97660 D8 -0.53619 0.01129 0.00000 0.15353 0.14803 -0.38816 D9 -2.24760 -0.00679 0.00000 -0.02627 -0.02437 -2.27196 D10 -2.17913 -0.00336 0.00000 -0.04189 -0.03915 -2.21828 D11 1.56054 0.01037 0.00000 0.14523 0.13961 1.70015 D12 -0.15087 -0.00771 0.00000 -0.03457 -0.03279 -0.18366 D13 -0.08355 -0.00321 0.00000 -0.03152 -0.02914 -0.11268 D14 -2.62707 0.01052 0.00000 0.15559 0.14962 -2.47744 D15 1.94471 -0.00755 0.00000 -0.02421 -0.02278 1.92194 D16 0.20418 0.00271 0.00000 0.03472 0.03427 0.23845 D17 2.94451 0.01667 0.00000 0.01972 0.02017 2.96468 D18 -1.46582 0.01679 0.00000 0.08099 0.08081 -1.38501 D19 -3.10279 -0.00404 0.00000 0.00227 0.00187 -3.10091 D20 -0.36245 0.00992 0.00000 -0.01272 -0.01223 -0.37468 D21 1.51040 0.01004 0.00000 0.04854 0.04841 1.55881 D22 2.06214 0.00073 0.00000 0.00183 0.00078 2.06292 D23 -2.13564 -0.00142 0.00000 -0.01624 -0.01730 -2.15295 D24 -0.04217 -0.00083 0.00000 -0.00463 -0.00435 -0.04652 D25 -0.02050 -0.00043 0.00000 -0.00182 -0.00164 -0.02214 D26 2.06491 -0.00259 0.00000 -0.01989 -0.01973 2.04518 D27 -2.12480 -0.00200 0.00000 -0.00828 -0.00678 -2.13158 D28 -2.09511 0.00172 0.00000 0.01416 0.01407 -2.08103 D29 -0.00970 -0.00043 0.00000 -0.00391 -0.00401 -0.01371 D30 2.08377 0.00016 0.00000 0.00770 0.00894 2.09271 D31 -1.51066 -0.01142 0.00000 -0.03869 -0.03911 -1.54977 D32 1.44717 -0.01795 0.00000 -0.06292 -0.06273 1.38445 D33 3.12166 0.00330 0.00000 0.00031 -0.00023 3.12143 D34 -0.20369 -0.00323 0.00000 -0.02391 -0.02384 -0.22754 D35 0.36095 -0.00993 0.00000 0.01138 0.01116 0.37211 D36 -2.96441 -0.01646 0.00000 -0.01284 -0.01246 -2.97686 D37 -1.54210 0.01201 0.00000 0.10967 0.10908 -1.43302 D38 1.02099 -0.00966 0.00000 -0.12526 -0.12706 0.89394 D39 2.93684 0.00781 0.00000 0.08789 0.08732 3.02416 D40 1.41900 0.00565 0.00000 0.08556 0.08555 1.50455 D41 -2.30109 -0.01602 0.00000 -0.14938 -0.15059 -2.45168 D42 -0.38524 0.00145 0.00000 0.06377 0.06379 -0.32146 Item Value Threshold Converged? Maximum Force 0.040949 0.000450 NO RMS Force 0.009881 0.000300 NO Maximum Displacement 0.233692 0.001800 NO RMS Displacement 0.060889 0.001200 NO Predicted change in Energy=-1.758419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568941 -2.732218 0.110380 2 1 0 -0.021383 -2.862983 1.000454 3 1 0 0.977471 -3.629701 -0.315395 4 6 0 1.342045 -1.530240 0.024657 5 1 0 2.027865 -1.473279 -0.796610 6 6 0 1.117960 -0.431062 0.746176 7 1 0 0.461201 -0.480451 1.597081 8 1 0 1.821361 0.380419 0.759121 9 6 0 -0.882468 0.192458 -0.965743 10 1 0 -1.644414 0.151914 -0.207554 11 1 0 -0.702062 1.166828 -1.381700 12 6 0 -0.527026 -0.899698 -1.640585 13 1 0 0.224903 -0.779848 -2.393667 14 6 0 -0.857097 -2.258249 -1.326263 15 1 0 -1.876503 -2.559868 -1.138209 16 1 0 -0.551768 -2.969534 -2.085656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 H 1.074084 1.821270 0.000000 4 C 1.431709 2.141803 2.157843 0.000000 5 H 2.129793 3.059433 2.446437 1.071481 0.000000 6 C 2.449690 2.697592 3.373124 1.333791 2.072276 7 H 2.700434 2.503060 3.720467 2.085776 3.028184 8 H 3.417299 3.738128 4.236484 2.102332 2.428814 9 C 3.437784 3.734048 4.300142 2.982790 3.357576 10 H 3.649417 3.630856 4.602882 3.435478 4.058802 11 H 4.363979 4.730471 5.192738 3.664750 3.842524 12 C 2.761368 3.329452 3.387117 2.581480 2.751137 13 H 3.193801 3.990008 3.606555 2.767560 2.506414 14 C 2.078984 2.545140 2.503672 2.681643 3.036399 15 H 2.751158 2.847319 3.157013 3.573715 4.067118 16 H 2.476869 3.133168 2.430683 3.179861 3.248834 6 7 8 9 10 6 C 0.000000 7 H 1.076017 0.000000 8 H 1.073984 1.814748 0.000000 9 C 2.705762 2.970912 3.212659 0.000000 10 H 2.979961 2.844329 3.605312 1.075666 0.000000 11 H 3.223908 3.597200 3.401355 1.074692 1.815681 12 C 2.936362 3.410989 3.593356 1.332124 2.099529 13 H 3.282958 4.008934 3.719539 2.051978 3.023511 14 C 3.396243 3.666663 4.299481 2.477213 2.771329 15 H 4.129107 4.155797 5.091105 2.931407 2.876412 16 H 4.153445 4.558969 4.994665 3.370721 3.803233 11 12 13 14 15 11 H 0.000000 12 C 2.090020 0.000000 13 H 2.381782 1.070931 0.000000 14 C 3.429032 1.432972 2.120317 0.000000 15 H 3.914954 2.197644 3.026641 1.079595 0.000000 16 H 4.198527 2.117291 2.343675 1.084357 1.679406 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 1.102522 1.187176 -0.248154 2 1 0 1.291107 1.186568 -1.307517 3 1 0 1.353205 2.093684 0.270555 4 6 0 1.286291 -0.056730 0.436475 5 1 0 1.229888 -0.014495 1.505637 6 6 0 1.306566 -1.252209 -0.154639 7 1 0 1.400991 -1.312710 -1.224796 8 1 0 1.606355 -2.133801 0.380491 9 6 0 -1.396838 -1.173203 -0.235347 10 1 0 -1.440065 -1.205882 -1.309647 11 1 0 -1.791705 -2.038390 0.265147 12 6 0 -1.294718 -0.013668 0.412423 13 1 0 -1.276055 -0.057102 1.482310 14 6 0 -0.972495 1.265783 -0.146669 15 1 0 -1.501231 1.653624 -1.004307 16 1 0 -1.060457 2.085611 0.557586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4398818 3.4341825 2.2334622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7513254170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003856 0.000275 -0.008076 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724008. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596157907 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0020 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 -0.058810890 0.013677996 -0.040869491 2 1 0.002433219 -0.002726231 0.000509423 3 1 0.001148088 0.000194326 0.002684528 4 6 0.017029558 0.011820872 0.016811007 5 1 0.006969660 -0.001115690 0.001138176 6 6 0.025055276 -0.025361531 0.021700862 7 1 -0.004972980 0.003929785 -0.003922910 8 1 -0.008267942 0.006555932 -0.010912660 9 6 -0.030569939 -0.007535572 -0.025985869 10 1 0.004588735 -0.000712607 0.004396243 11 1 0.011914642 0.000778475 0.008506682 12 6 -0.011989059 0.023447665 -0.004887737 13 1 0.000232880 0.001334644 -0.006067677 14 6 0.036329984 -0.042541306 0.013744143 15 1 0.000680682 0.011980271 0.025034901 16 1 0.008228086 0.006272969 -0.001879621 ------------------------------------------------------------------- Cartesian Forces: Max 0.058810890 RMS 0.017682365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042964720 RMS 0.007805519 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 --- -0.10879 0.00581 0.01326 0.01913 0.02185 Eigenvalues --- 0.02695 0.03533 0.03897 0.05183 0.05345 Eigenvalues --- 0.05738 0.06543 0.06608 0.07128 0.07309 Eigenvalues --- 0.07601 0.07949 0.08133 0.08376 0.08698 Eigenvalues --- 0.09667 0.12665 0.14342 0.15685 0.15942 Eigenvalues --- 0.18096 0.18867 0.27488 0.36022 0.36030 Eigenvalues --- 0.36031 0.36036 0.36058 0.36058 0.36061 Eigenvalues --- 0.36242 0.36372 0.36876 0.39352 0.41556 Eigenvalues --- 0.45388 0.504111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A26 D17 D36 1 0.74390 -0.30532 0.16964 -0.16696 0.15165 D20 D35 D3 A25 R3 1 -0.14156 0.13519 -0.13259 -0.12805 -0.12205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00184 -0.00229 -0.06521 -0.10879 2 R2 0.00205 -0.00158 0.00588 0.00581 3 R3 0.05929 -0.12205 -0.01119 0.01326 4 R4 -0.47832 0.74390 0.00198 0.01913 5 R5 -0.00092 -0.02137 0.00500 0.02185 6 R6 -0.05613 0.08202 -0.01574 0.02695 7 R7 -0.00309 0.00079 -0.00278 0.03533 8 R8 -0.00390 0.00230 -0.00165 0.03897 9 R9 0.47881 -0.30532 -0.00685 0.05183 10 R10 -0.00315 0.00133 0.00563 0.05345 11 R11 -0.00378 0.00235 0.00130 0.05738 12 R12 -0.06584 0.06034 0.00039 0.06543 13 R13 -0.00102 -0.02174 -0.00127 0.06608 14 R14 0.03535 -0.09938 -0.00238 0.07128 15 R15 0.00257 0.00905 -0.00447 0.07309 16 R16 0.00367 0.00357 0.00371 0.07601 17 A1 -0.02022 0.01866 -0.00865 0.07949 18 A2 -0.01802 0.03324 -0.00083 0.08133 19 A3 -0.00187 -0.04535 -0.00045 0.08376 20 A4 -0.03238 0.04309 -0.00736 0.08698 21 A5 0.04629 0.00500 -0.00093 0.09667 22 A6 0.07391 -0.11907 -0.00619 0.12665 23 A7 -0.01380 -0.02188 0.00293 0.14342 24 A8 0.00665 0.05826 0.00073 0.15685 25 A9 0.00431 -0.03181 -0.00038 0.15942 26 A10 0.00515 -0.02035 0.00746 0.18096 27 A11 0.02835 -0.02919 -0.01270 0.18867 28 A12 -0.06127 0.09070 0.00619 0.27488 29 A13 0.01509 -0.01033 0.00033 0.36022 30 A14 -0.02834 0.03905 0.00005 0.36030 31 A15 -0.03203 0.01754 -0.00030 0.36031 32 A16 -0.03188 0.06223 -0.00102 0.36036 33 A17 -0.01357 0.01671 -0.00057 0.36058 34 A18 -0.08110 0.04985 0.00005 0.36058 35 A19 0.01391 -0.01342 -0.00123 0.36061 36 A20 0.00978 -0.02021 0.00161 0.36242 37 A21 0.02459 -0.01587 -0.00074 0.36372 38 A22 0.01641 -0.05050 0.00129 0.36876 39 A23 -0.01628 0.06448 -0.00290 0.39352 40 A24 -0.00457 -0.01083 -0.00007 0.41556 41 A25 0.14813 -0.12805 -0.00932 0.45388 42 A26 0.05534 0.16964 0.00213 0.50411 43 A27 0.07871 -0.07744 0.000001000.00000 44 A28 -0.01021 0.01456 0.000001000.00000 45 A29 0.02153 0.02687 0.000001000.00000 46 A30 -0.27819 -0.01475 0.000001000.00000 47 D1 -0.01607 0.03062 0.000001000.00000 48 D2 -0.03305 0.05407 0.000001000.00000 49 D3 0.10745 -0.13259 0.000001000.00000 50 D4 0.09047 -0.10914 0.000001000.00000 51 D5 0.01863 -0.08016 0.000001000.00000 52 D6 0.00165 -0.05671 0.000001000.00000 53 D7 0.01018 0.01624 0.000001000.00000 54 D8 -0.16474 -0.02293 0.000001000.00000 55 D9 0.09696 -0.01363 0.000001000.00000 56 D10 0.00465 0.02291 0.000001000.00000 57 D11 -0.17027 -0.01625 0.000001000.00000 58 D12 0.09143 -0.00696 0.000001000.00000 59 D13 0.00461 0.03478 0.000001000.00000 60 D14 -0.17031 -0.00439 0.000001000.00000 61 D15 0.09139 0.00491 0.000001000.00000 62 D16 0.00551 0.00208 0.000001000.00000 63 D17 0.14420 -0.16696 0.000001000.00000 64 D18 0.07270 -0.09403 0.000001000.00000 65 D19 -0.01371 0.02747 0.000001000.00000 66 D20 0.12497 -0.14156 0.000001000.00000 67 D21 0.05347 -0.06863 0.000001000.00000 68 D22 -0.00013 -0.01090 0.000001000.00000 69 D23 -0.00242 0.00597 0.000001000.00000 70 D24 -0.00771 0.00951 0.000001000.00000 71 D25 -0.00202 0.00465 0.000001000.00000 72 D26 -0.00431 0.02152 0.000001000.00000 73 D27 -0.00960 0.02506 0.000001000.00000 74 D28 0.00115 -0.00453 0.000001000.00000 75 D29 -0.00114 0.01234 0.000001000.00000 76 D30 -0.00643 0.01589 0.000001000.00000 77 D31 -0.06903 0.08833 0.000001000.00000 78 D32 -0.09615 0.10479 0.000001000.00000 79 D33 0.01716 -0.01501 0.000001000.00000 80 D34 -0.00996 0.00145 0.000001000.00000 81 D35 -0.12957 0.13519 0.000001000.00000 82 D36 -0.15669 0.15165 0.000001000.00000 83 D37 -0.01291 -0.04014 0.000001000.00000 84 D38 0.21306 0.08680 0.000001000.00000 85 D39 -0.18596 0.10488 0.000001000.00000 86 D40 -0.03742 -0.02821 0.000001000.00000 87 D41 0.18855 0.09874 0.000001000.00000 88 D42 -0.21046 0.11682 0.000001000.00000 RFO step: Lambda0=3.052099161D-02 Lambda=-1.69382197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04651677 RMS(Int)= 0.00119723 Iteration 2 RMS(Cart)= 0.00140305 RMS(Int)= 0.00044918 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00044918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00058 0.00000 -0.00125 -0.00125 2.03213 R2 2.02972 -0.00079 0.00000 -0.00138 -0.00138 2.02835 R3 2.70554 0.01129 0.00000 -0.02808 -0.02830 2.67724 R4 3.92871 -0.04296 0.00000 0.18546 0.18574 4.11445 R5 2.02481 0.00353 0.00000 0.00023 0.00023 2.02504 R6 2.52050 -0.01124 0.00000 0.02123 0.02127 2.54176 R7 2.03338 -0.00025 0.00000 -0.00027 -0.00027 2.03311 R8 2.02954 -0.00059 0.00000 -0.00005 -0.00005 2.02948 R9 5.11315 0.01920 0.00000 -0.17181 -0.17206 4.94109 R10 2.03271 -0.00012 0.00000 0.00032 0.00032 2.03303 R11 2.03087 -0.00059 0.00000 -0.00033 -0.00033 2.03055 R12 2.51735 -0.01007 0.00000 0.01578 0.01572 2.53307 R13 2.02377 0.00458 0.00000 0.00178 0.00178 2.02554 R14 2.70792 0.01202 0.00000 -0.02067 -0.02038 2.68754 R15 2.04014 0.00037 0.00000 -0.00167 -0.00167 2.03847 R16 2.04914 -0.00048 0.00000 -0.00759 -0.00759 2.04155 A1 2.02087 -0.00014 0.00000 0.00667 0.00547 2.02633 A2 2.03510 -0.00182 0.00000 0.01256 0.01177 2.04687 A3 1.79569 -0.00312 0.00000 -0.04745 -0.04721 1.74848 A4 2.06279 -0.00208 0.00000 0.01849 0.01823 2.08102 A5 1.74920 -0.00115 0.00000 -0.01457 -0.01480 1.73440 A6 1.70885 0.01099 0.00000 -0.00153 -0.00140 1.70745 A7 2.02211 0.00327 0.00000 0.00065 0.00057 2.02269 A8 2.17579 -0.00752 0.00000 0.00180 0.00178 2.17756 A9 2.06958 0.00346 0.00000 -0.00387 -0.00381 2.06577 A10 2.08576 0.00125 0.00000 -0.00137 -0.00030 2.08545 A11 2.11666 0.00183 0.00000 -0.00303 -0.00380 2.11287 A12 1.54265 -0.00095 0.00000 0.06227 0.06191 1.60456 A13 2.00965 0.00179 0.00000 -0.00107 -0.00144 2.00821 A14 1.63049 -0.00984 0.00000 -0.05203 -0.05226 1.57823 A15 1.89413 -0.00159 0.00000 0.00073 0.00076 1.89489 A16 1.63991 -0.00992 0.00000 -0.03817 -0.03803 1.60188 A17 1.90679 -0.00159 0.00000 -0.00626 -0.00654 1.90024 A18 1.50507 0.00032 0.00000 0.05283 0.05248 1.55755 A19 2.01075 0.00204 0.00000 -0.00074 -0.00114 2.00961 A20 2.11201 0.00102 0.00000 -0.00347 -0.00306 2.10895 A21 2.09724 0.00114 0.00000 0.00042 0.00039 2.09763 A22 2.03961 0.00450 0.00000 -0.00655 -0.00661 2.03300 A23 2.22019 -0.00818 0.00000 0.00321 0.00327 2.22346 A24 2.00653 0.00292 0.00000 0.00145 0.00141 2.00794 A25 1.78209 0.01047 0.00000 -0.02087 -0.02118 1.76091 A26 2.05288 -0.01616 0.00000 -0.03616 -0.03741 2.01547 A27 1.71252 0.00058 0.00000 -0.02984 -0.02968 1.68284 A28 2.11833 -0.00279 0.00000 -0.01073 -0.01297 2.10536 A29 1.98604 -0.00340 0.00000 0.01443 0.01341 1.99945 A30 1.77686 0.01092 0.00000 0.08054 0.08028 1.85714 D1 2.99803 -0.00172 0.00000 -0.01842 -0.01805 2.97998 D2 -0.33650 -0.00605 0.00000 -0.02750 -0.02716 -0.36366 D3 0.46508 0.00500 0.00000 -0.08296 -0.08301 0.38207 D4 -2.86945 0.00067 0.00000 -0.09203 -0.09212 -2.96157 D5 -1.38716 0.00041 0.00000 -0.07048 -0.07015 -1.45731 D6 1.56150 -0.00392 0.00000 -0.07956 -0.07926 1.48224 D7 1.97660 -0.00099 0.00000 0.00823 0.00852 1.98512 D8 -0.38816 0.00638 0.00000 0.07376 0.07312 -0.31504 D9 -2.27196 -0.00161 0.00000 0.00862 0.00878 -2.26319 D10 -2.21828 -0.00262 0.00000 -0.00592 -0.00528 -2.22356 D11 1.70015 0.00475 0.00000 0.05961 0.05932 1.75947 D12 -0.18366 -0.00324 0.00000 -0.00553 -0.00502 -0.18868 D13 -0.11268 -0.00191 0.00000 0.00915 0.00952 -0.10316 D14 -2.47744 0.00546 0.00000 0.07468 0.07412 -2.40333 D15 1.92194 -0.00253 0.00000 0.00954 0.00978 1.93171 D16 0.23845 0.00058 0.00000 0.00912 0.00920 0.24765 D17 2.96468 0.01456 0.00000 -0.00635 -0.00621 2.95847 D18 -1.38501 0.01243 0.00000 0.03370 0.03421 -1.35080 D19 -3.10091 -0.00392 0.00000 0.00029 0.00034 -3.10057 D20 -0.37468 0.01006 0.00000 -0.01518 -0.01507 -0.38975 D21 1.55881 0.00793 0.00000 0.02488 0.02536 1.58417 D22 2.06292 0.00075 0.00000 0.00393 0.00324 2.06616 D23 -2.15295 -0.00176 0.00000 -0.01514 -0.01544 -2.16839 D24 -0.04652 -0.00064 0.00000 0.00388 0.00387 -0.04265 D25 -0.02214 -0.00044 0.00000 0.00210 0.00222 -0.01992 D26 2.04518 -0.00295 0.00000 -0.01697 -0.01647 2.02872 D27 -2.13158 -0.00183 0.00000 0.00205 0.00284 -2.12873 D28 -2.08103 0.00206 0.00000 0.02447 0.02425 -2.05678 D29 -0.01371 -0.00045 0.00000 0.00539 0.00557 -0.00815 D30 2.09271 0.00068 0.00000 0.02441 0.02488 2.11759 D31 -1.54977 -0.00841 0.00000 -0.00941 -0.00946 -1.55922 D32 1.38445 -0.01255 0.00000 -0.02083 -0.02079 1.36365 D33 3.12143 0.00302 0.00000 0.00336 0.00344 3.12488 D34 -0.22754 -0.00113 0.00000 -0.00806 -0.00789 -0.23543 D35 0.37211 -0.00991 0.00000 0.01477 0.01482 0.38692 D36 -2.97686 -0.01405 0.00000 0.00335 0.00348 -2.97339 D37 -1.43302 0.00773 0.00000 0.04726 0.04702 -1.38600 D38 0.89394 -0.00739 0.00000 -0.03654 -0.03655 0.85738 D39 3.02416 0.00286 0.00000 0.08721 0.08745 3.11161 D40 1.50455 0.00385 0.00000 0.03521 0.03500 1.53955 D41 -2.45168 -0.01127 0.00000 -0.04859 -0.04857 -2.50025 D42 -0.32146 -0.00102 0.00000 0.07515 0.07543 -0.24603 Item Value Threshold Converged? Maximum Force 0.042965 0.000450 NO RMS Force 0.007806 0.000300 NO Maximum Displacement 0.152486 0.001800 NO RMS Displacement 0.046412 0.001200 NO Predicted change in Energy= 5.114717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615502 -2.745486 0.126837 2 1 0 -0.009920 -2.877741 0.991564 3 1 0 1.010638 -3.641935 -0.311724 4 6 0 1.365817 -1.546511 0.045451 5 1 0 2.093953 -1.502541 -0.739546 6 6 0 1.080464 -0.416143 0.716259 7 1 0 0.380509 -0.447199 1.532718 8 1 0 1.775244 0.402341 0.743557 9 6 0 -0.850028 0.185328 -0.941496 10 1 0 -1.583430 0.142985 -0.155527 11 1 0 -0.669271 1.164681 -1.344962 12 6 0 -0.549027 -0.905625 -1.659832 13 1 0 0.179806 -0.780874 -2.435813 14 6 0 -0.891120 -2.254490 -1.366323 15 1 0 -1.904100 -2.520904 -1.108431 16 1 0 -0.566012 -2.971399 -2.106243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075359 0.000000 3 H 1.073355 1.823210 0.000000 4 C 1.416734 2.135404 2.155117 0.000000 5 H 2.116920 3.051917 2.435901 1.071604 0.000000 6 C 2.447335 2.706325 3.386349 1.345044 2.080093 7 H 2.704412 2.520479 3.742375 2.095538 3.035262 8 H 3.410889 3.742627 4.249049 2.110216 2.435107 9 C 3.446560 3.718184 4.301934 2.980486 3.399516 10 H 3.641194 3.593958 4.591210 3.404827 4.070869 11 H 4.371068 4.715429 5.195502 3.664068 3.887931 12 C 2.816629 3.348101 3.425981 2.642981 2.861569 13 H 3.258328 4.022407 3.658922 2.854731 2.657458 14 C 2.177271 2.593181 2.579509 2.754650 3.141486 15 H 2.815087 2.850479 3.222910 3.601838 4.142169 16 H 2.536465 3.148717 2.481077 3.223671 3.331789 6 7 8 9 10 6 C 0.000000 7 H 1.075875 0.000000 8 H 1.073956 1.813775 0.000000 9 C 2.614712 2.834791 3.127068 0.000000 10 H 2.858140 2.656227 3.486590 1.075834 0.000000 11 H 3.131966 3.461392 3.304350 1.074519 1.815022 12 C 2.922438 3.356571 3.590166 1.340444 2.105353 13 H 3.298450 3.987588 3.748842 2.055988 3.026916 14 C 3.406437 3.645240 4.315072 2.476869 2.773664 15 H 4.082540 4.061447 5.051020 2.909060 2.847308 16 H 4.148100 4.528744 4.998496 3.376718 3.813112 11 12 13 14 15 11 H 0.000000 12 C 2.097563 0.000000 13 H 2.386644 1.071870 0.000000 14 C 3.426427 1.422186 2.112401 0.000000 15 H 3.894135 2.179310 3.021972 1.078709 0.000000 16 H 4.206824 2.113526 2.337362 1.080340 1.728888 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 1.156450 1.178295 -0.244158 2 1 0 1.300897 1.181030 -1.309768 3 1 0 1.395554 2.091258 0.267133 4 6 0 1.322501 -0.056423 0.430403 5 1 0 1.326563 -0.007948 1.500903 6 6 0 1.249515 -1.265611 -0.154130 7 1 0 1.282492 -1.338024 -1.227059 8 1 0 1.547123 -2.153813 0.371140 9 6 0 -1.362723 -1.173729 -0.221132 10 1 0 -1.370365 -1.223279 -1.295797 11 1 0 -1.753997 -2.040743 0.278650 12 6 0 -1.319654 0.007026 0.411918 13 1 0 -1.330786 -0.024348 1.483271 14 6 0 -1.016512 1.277795 -0.150097 15 1 0 -1.505278 1.610395 -1.052371 16 1 0 -1.069658 2.101357 0.547080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193820 3.4072103 2.2147429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0350988362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003090 -0.001150 0.003123 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589636795 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051010232 0.012906391 -0.032974820 2 1 0.001811481 -0.002786362 0.000213540 3 1 0.000648403 0.000581038 0.001612171 4 6 0.013542764 0.012576147 0.015387420 5 1 0.006614720 -0.000125365 0.001087695 6 6 0.019602977 -0.024691262 0.017043948 7 1 -0.003633647 0.002767142 -0.003685345 8 1 -0.007290992 0.005627916 -0.011116114 9 6 -0.026404265 -0.008524358 -0.020175731 10 1 0.003821602 -0.000817188 0.003030750 11 1 0.011761014 0.000113356 0.007398000 12 6 -0.009010186 0.018947547 -0.004240449 13 1 0.000887231 0.001338870 -0.004872153 14 6 0.031500993 -0.028431349 0.012155829 15 1 0.004112174 0.006738863 0.020901442 16 1 0.003045963 0.003778615 -0.001766182 ------------------------------------------------------------------- Cartesian Forces: Max 0.051010232 RMS 0.014701319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036891037 RMS 0.006799294 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 --- -0.06489 -0.00295 0.00818 0.01886 0.02075 Eigenvalues --- 0.02332 0.03567 0.03985 0.05235 0.05480 Eigenvalues --- 0.05869 0.06360 0.06585 0.06909 0.07362 Eigenvalues --- 0.07638 0.07691 0.08034 0.08623 0.08766 Eigenvalues --- 0.09439 0.12730 0.14360 0.15679 0.15919 Eigenvalues --- 0.18211 0.18930 0.27629 0.36024 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36058 0.36061 Eigenvalues --- 0.36242 0.36372 0.36898 0.39418 0.41707 Eigenvalues --- 0.45530 0.504021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 A26 R9 D17 D36 1 0.72952 0.21464 -0.20797 -0.16898 0.14993 D41 D20 D38 D35 A6 1 0.14686 -0.14571 0.14114 0.13955 -0.13506 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00162 -0.00312 -0.05840 -0.06489 2 R2 0.00175 -0.00314 -0.00539 -0.00295 3 R3 0.05874 -0.11169 -0.00436 0.00818 4 R4 -0.49011 0.72952 0.00242 0.01886 5 R5 -0.00117 -0.01821 0.00459 0.02075 6 R6 -0.05873 0.05382 -0.00550 0.02332 7 R7 -0.00342 -0.00015 -0.00140 0.03567 8 R8 -0.00431 0.00121 -0.00071 0.03985 9 R9 0.49259 -0.20797 -0.00416 0.05235 10 R10 -0.00343 0.00042 0.00158 0.05480 11 R11 -0.00419 0.00156 0.00013 0.05869 12 R12 -0.06917 0.04116 0.00523 0.06360 13 R13 -0.00111 -0.01900 -0.00104 0.06585 14 R14 0.03681 -0.09317 0.00015 0.06909 15 R15 0.00247 0.01115 0.00402 0.07362 16 R16 0.00317 0.01078 -0.00382 0.07638 17 A1 -0.01646 0.01850 0.00348 0.07691 18 A2 -0.01594 0.02685 0.00061 0.08034 19 A3 -0.01163 -0.02697 -0.00279 0.08623 20 A4 -0.03068 0.03620 0.00399 0.08766 21 A5 0.04267 0.00928 -0.00069 0.09439 22 A6 0.08665 -0.13506 0.00291 0.12730 23 A7 -0.01449 -0.01043 -0.00163 0.14360 24 A8 0.00571 0.04062 0.00218 0.15679 25 A9 0.00485 -0.02599 0.00106 0.15919 26 A10 0.00597 -0.02540 0.00937 0.18211 27 A11 0.03183 -0.03208 -0.01165 0.18930 28 A12 -0.05421 0.06502 -0.00048 0.27629 29 A13 0.01520 -0.00473 -0.00045 0.36024 30 A14 -0.04315 0.07535 0.00005 0.36030 31 A15 -0.03161 0.00899 -0.00086 0.36032 32 A16 -0.04413 0.09741 -0.00017 0.36036 33 A17 -0.01415 0.01319 -0.00056 0.36058 34 A18 -0.07571 0.01899 -0.00011 0.36058 35 A19 0.01447 -0.00776 -0.00128 0.36061 36 A20 0.01115 -0.02451 0.00073 0.36242 37 A21 0.02683 -0.01852 -0.00025 0.36372 38 A22 0.01525 -0.04286 0.00279 0.36898 39 A23 -0.01485 0.04642 -0.00365 0.39418 40 A24 -0.00612 -0.00150 -0.00424 0.41707 41 A25 0.15463 -0.12435 -0.01225 0.45530 42 A26 0.05822 0.21464 0.00103 0.50402 43 A27 0.07413 -0.07721 0.000001000.00000 44 A28 -0.00644 0.04991 0.000001000.00000 45 A29 0.01814 0.00845 0.000001000.00000 46 A30 -0.25176 -0.08228 0.000001000.00000 47 D1 -0.02264 0.07593 0.000001000.00000 48 D2 -0.04519 0.09682 0.000001000.00000 49 D3 0.10403 -0.08704 0.000001000.00000 50 D4 0.08148 -0.06614 0.000001000.00000 51 D5 0.00904 -0.02526 0.000001000.00000 52 D6 -0.01351 -0.00436 0.000001000.00000 53 D7 0.00638 0.00820 0.000001000.00000 54 D8 -0.15048 -0.10273 0.000001000.00000 55 D9 0.07977 -0.03158 0.000001000.00000 56 D10 -0.00171 0.02273 0.000001000.00000 57 D11 -0.15857 -0.08820 0.000001000.00000 58 D12 0.07167 -0.01705 0.000001000.00000 59 D13 0.00144 0.02554 0.000001000.00000 60 D14 -0.15542 -0.08539 0.000001000.00000 61 D15 0.07482 -0.01424 0.000001000.00000 62 D16 0.01081 -0.00183 0.000001000.00000 63 D17 0.15581 -0.16898 0.000001000.00000 64 D18 0.09084 -0.12406 0.000001000.00000 65 D19 -0.01429 0.02144 0.000001000.00000 66 D20 0.13071 -0.14571 0.000001000.00000 67 D21 0.06574 -0.10080 0.000001000.00000 68 D22 0.00042 -0.01721 0.000001000.00000 69 D23 -0.00469 0.01629 0.000001000.00000 70 D24 -0.00845 0.00646 0.000001000.00000 71 D25 -0.00220 0.00317 0.000001000.00000 72 D26 -0.00730 0.03668 0.000001000.00000 73 D27 -0.01107 0.02685 0.000001000.00000 74 D28 0.00353 -0.02198 0.000001000.00000 75 D29 -0.00158 0.01153 0.000001000.00000 76 D30 -0.00534 0.00170 0.000001000.00000 77 D31 -0.07787 0.11624 0.000001000.00000 78 D32 -0.11104 0.12662 0.000001000.00000 79 D33 0.01867 -0.00846 0.000001000.00000 80 D34 -0.01450 0.00192 0.000001000.00000 81 D35 -0.13569 0.13955 0.000001000.00000 82 D36 -0.16886 0.14993 0.000001000.00000 83 D37 0.00484 -0.07465 0.000001000.00000 84 D38 0.22048 0.14114 0.000001000.00000 85 D39 -0.16378 0.07415 0.000001000.00000 86 D40 -0.02562 -0.06894 0.000001000.00000 87 D41 0.19001 0.14686 0.000001000.00000 88 D42 -0.19424 0.07987 0.000001000.00000 RFO step: Lambda0=3.436025206D-02 Lambda=-1.00934381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03939104 RMS(Int)= 0.00126482 Iteration 2 RMS(Cart)= 0.00176168 RMS(Int)= 0.00035286 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00035286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03213 -0.00054 0.00000 -0.00174 -0.00174 2.03039 R2 2.02835 -0.00091 0.00000 -0.00250 -0.00250 2.02585 R3 2.67724 0.00879 0.00000 -0.03103 -0.03110 2.64614 R4 4.11445 -0.03689 0.00000 0.20959 0.20950 4.32395 R5 2.02504 0.00369 0.00000 0.00158 0.00158 2.02662 R6 2.54176 -0.01428 0.00000 0.00540 0.00549 2.54725 R7 2.03311 -0.00051 0.00000 -0.00119 -0.00119 2.03192 R8 2.02948 -0.00071 0.00000 -0.00078 -0.00078 2.02870 R9 4.94109 0.01319 0.00000 -0.16786 -0.16776 4.77333 R10 2.03303 -0.00036 0.00000 -0.00051 -0.00051 2.03252 R11 2.03055 -0.00070 0.00000 -0.00089 -0.00089 2.02965 R12 2.53307 -0.01017 0.00000 0.00777 0.00768 2.54075 R13 2.02554 0.00429 0.00000 0.00227 0.00227 2.02781 R14 2.68754 0.00763 0.00000 -0.02676 -0.02673 2.66081 R15 2.03847 -0.00053 0.00000 -0.00177 -0.00177 2.03669 R16 2.04155 -0.00038 0.00000 -0.00384 -0.00384 2.03771 A1 2.02633 -0.00010 0.00000 0.00775 0.00621 2.03254 A2 2.04687 -0.00089 0.00000 0.01510 0.01389 2.06076 A3 1.74848 -0.00269 0.00000 -0.04496 -0.04485 1.70363 A4 2.08102 -0.00174 0.00000 0.01831 0.01766 2.09869 A5 1.73440 -0.00203 0.00000 -0.02132 -0.02122 1.71318 A6 1.70745 0.00972 0.00000 -0.01183 -0.01158 1.69587 A7 2.02269 0.00481 0.00000 0.01167 0.01165 2.03434 A8 2.17756 -0.00924 0.00000 -0.01262 -0.01275 2.16482 A9 2.06577 0.00369 0.00000 -0.00214 -0.00213 2.06364 A10 2.08545 0.00100 0.00000 -0.00502 -0.00451 2.08095 A11 2.11287 0.00186 0.00000 -0.00425 -0.00437 2.10850 A12 1.60456 -0.00044 0.00000 0.06007 0.06038 1.66494 A13 2.00821 0.00166 0.00000 0.00368 0.00317 2.01139 A14 1.57823 -0.00806 0.00000 -0.03302 -0.03305 1.54518 A15 1.89489 -0.00271 0.00000 -0.01722 -0.01758 1.87731 A16 1.60188 -0.00816 0.00000 -0.01619 -0.01600 1.58587 A17 1.90024 -0.00285 0.00000 -0.02346 -0.02377 1.87647 A18 1.55755 0.00103 0.00000 0.04680 0.04689 1.60444 A19 2.00961 0.00186 0.00000 0.00344 0.00308 2.01270 A20 2.10895 0.00090 0.00000 -0.00548 -0.00543 2.10353 A21 2.09763 0.00104 0.00000 -0.00173 -0.00148 2.09615 A22 2.03300 0.00529 0.00000 -0.00296 -0.00315 2.02986 A23 2.22346 -0.00988 0.00000 -0.01010 -0.01011 2.21335 A24 2.00794 0.00385 0.00000 0.00830 0.00818 2.01612 A25 1.76091 0.00857 0.00000 -0.02460 -0.02453 1.73638 A26 2.01547 -0.01570 0.00000 -0.02753 -0.02767 1.98780 A27 1.68284 0.00172 0.00000 -0.02744 -0.02721 1.65563 A28 2.10536 -0.00054 0.00000 0.01498 0.01386 2.11922 A29 1.99945 -0.00204 0.00000 0.01187 0.01079 2.01024 A30 1.85714 0.00709 0.00000 0.03795 0.03709 1.89422 D1 2.97998 -0.00126 0.00000 0.01120 0.01153 2.99151 D2 -0.36366 -0.00500 0.00000 -0.00674 -0.00643 -0.37009 D3 0.38207 0.00403 0.00000 -0.07058 -0.07083 0.31124 D4 -2.96157 0.00029 0.00000 -0.08852 -0.08880 -3.05037 D5 -1.45731 0.00095 0.00000 -0.04346 -0.04346 -1.50076 D6 1.48224 -0.00280 0.00000 -0.06140 -0.06142 1.42082 D7 1.98512 -0.00025 0.00000 0.00294 0.00300 1.98812 D8 -0.31504 0.00424 0.00000 0.02222 0.02196 -0.29308 D9 -2.26319 -0.00001 0.00000 0.00240 0.00244 -2.26074 D10 -2.22356 -0.00173 0.00000 -0.00811 -0.00776 -2.23132 D11 1.75947 0.00276 0.00000 0.01117 0.01120 1.77066 D12 -0.18868 -0.00149 0.00000 -0.00866 -0.00832 -0.19700 D13 -0.10316 -0.00138 0.00000 0.00218 0.00229 -0.10087 D14 -2.40333 0.00311 0.00000 0.02146 0.02126 -2.38207 D15 1.93171 -0.00114 0.00000 0.00164 0.00174 1.93345 D16 0.24765 0.00066 0.00000 0.01790 0.01781 0.26546 D17 2.95847 0.01313 0.00000 0.00387 0.00369 2.96216 D18 -1.35080 0.01012 0.00000 0.02209 0.02211 -1.32869 D19 -3.10057 -0.00310 0.00000 0.00098 0.00100 -3.09957 D20 -0.38975 0.00937 0.00000 -0.01306 -0.01313 -0.40287 D21 1.58417 0.00636 0.00000 0.00516 0.00530 1.58947 D22 2.06616 0.00033 0.00000 -0.00599 -0.00625 2.05991 D23 -2.16839 -0.00154 0.00000 -0.01375 -0.01368 -2.18207 D24 -0.04265 -0.00058 0.00000 -0.00178 -0.00196 -0.04461 D25 -0.01992 -0.00031 0.00000 -0.00120 -0.00102 -0.02094 D26 2.02872 -0.00218 0.00000 -0.00897 -0.00844 2.02027 D27 -2.12873 -0.00122 0.00000 0.00301 0.00328 -2.12546 D28 -2.05678 0.00145 0.00000 0.01045 0.01016 -2.04662 D29 -0.00815 -0.00042 0.00000 0.00269 0.00274 -0.00541 D30 2.11759 0.00054 0.00000 0.01466 0.01446 2.13205 D31 -1.55922 -0.00660 0.00000 0.01843 0.01852 -1.54070 D32 1.36365 -0.01017 0.00000 -0.00783 -0.00763 1.35602 D33 3.12488 0.00228 0.00000 0.00937 0.00945 3.13432 D34 -0.23543 -0.00129 0.00000 -0.01689 -0.01670 -0.25214 D35 0.38692 -0.00910 0.00000 0.01947 0.01955 0.40647 D36 -2.97339 -0.01267 0.00000 -0.00679 -0.00660 -2.97999 D37 -1.38600 0.00684 0.00000 0.03919 0.03948 -1.34652 D38 0.85738 -0.00719 0.00000 -0.01005 -0.01032 0.84707 D39 3.11161 0.00112 0.00000 0.07946 0.07989 -3.09169 D40 1.53955 0.00350 0.00000 0.01208 0.01232 1.55187 D41 -2.50025 -0.01053 0.00000 -0.03715 -0.03748 -2.53773 D42 -0.24603 -0.00222 0.00000 0.05235 0.05273 -0.19330 Item Value Threshold Converged? Maximum Force 0.036891 0.000450 NO RMS Force 0.006799 0.000300 NO Maximum Displacement 0.109312 0.001800 NO RMS Displacement 0.040225 0.001200 NO Predicted change in Energy= 7.214632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661359 -2.750067 0.158445 2 1 0 0.002162 -2.872321 0.998044 3 1 0 1.033315 -3.649145 -0.291628 4 6 0 1.390675 -1.558671 0.061260 5 1 0 2.143255 -1.518022 -0.701698 6 6 0 1.047942 -0.411619 0.680754 7 1 0 0.323563 -0.439934 1.474872 8 1 0 1.723526 0.422286 0.706827 9 6 0 -0.820889 0.171140 -0.915562 10 1 0 -1.540555 0.118304 -0.117985 11 1 0 -0.626670 1.157207 -1.294408 12 6 0 -0.566529 -0.906466 -1.678300 13 1 0 0.158268 -0.776190 -2.458801 14 6 0 -0.929911 -2.238927 -1.404294 15 1 0 -1.932911 -2.497990 -1.106858 16 1 0 -0.587575 -2.965097 -2.124179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.072035 1.824825 0.000000 4 C 1.400276 2.128664 2.149958 0.000000 5 H 2.110402 3.050825 2.437583 1.072443 0.000000 6 C 2.427055 2.692469 3.380432 1.347949 2.082069 7 H 2.680261 2.499434 3.731395 2.094898 3.034964 8 H 3.390095 3.728584 4.248512 2.109914 2.434113 9 C 3.447317 3.688083 4.292079 2.972783 3.418356 10 H 3.626622 3.545326 4.566030 3.381787 4.072927 11 H 4.363094 4.678447 5.182869 3.644655 3.896234 12 C 2.877535 3.369098 3.464773 2.698534 2.944602 13 H 3.316514 4.045728 3.703541 2.912355 2.752799 14 C 2.288134 2.653522 2.661014 2.827670 3.233836 15 H 2.897373 2.883617 3.284548 3.645963 4.211843 16 H 2.610832 3.178785 2.540364 3.266137 3.402192 6 7 8 9 10 6 C 0.000000 7 H 1.075245 0.000000 8 H 1.073541 1.814721 0.000000 9 C 2.525938 2.719808 3.028080 0.000000 10 H 2.760276 2.514709 3.380376 1.075564 0.000000 11 H 3.027673 3.335074 3.173086 1.074045 1.816170 12 C 2.901125 3.309443 3.563532 1.344508 2.105579 13 H 3.283480 3.951478 3.729286 2.058584 3.027464 14 C 3.405640 3.619001 4.310407 2.461538 2.753909 15 H 4.053886 3.999075 5.018665 2.897834 2.824324 16 H 4.130716 4.489965 4.982985 3.369150 3.800045 11 12 13 14 15 11 H 0.000000 12 C 2.099937 0.000000 13 H 2.389553 1.073072 0.000000 14 C 3.411415 1.408041 2.106114 0.000000 15 H 3.886116 2.174051 3.027437 1.077772 0.000000 16 H 4.205167 2.106469 2.336571 1.078309 1.750160 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 1.210180 1.166822 -0.243999 2 1 0 1.308239 1.168934 -1.313950 3 1 0 1.427444 2.089162 0.257342 4 6 0 1.355190 -0.052745 0.428607 5 1 0 1.395183 -0.008011 1.499370 6 6 0 1.201836 -1.258551 -0.154044 7 1 0 1.198851 -1.326595 -1.227129 8 1 0 1.482455 -2.157730 0.360950 9 6 0 -1.321841 -1.172443 -0.217324 10 1 0 -1.312697 -1.218437 -1.291865 11 1 0 -1.687789 -2.052948 0.277011 12 6 0 -1.342491 0.013788 0.415236 13 1 0 -1.357567 -0.019434 1.487687 14 6 0 -1.073383 1.275563 -0.148753 15 1 0 -1.534352 1.588525 -1.071334 16 1 0 -1.096709 2.101929 0.543580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467929 3.3672536 2.2049463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8248726261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000772 -0.001014 0.000150 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724133. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582821117 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0020 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 -0.038548595 0.010863785 -0.025384160 2 1 0.000793996 -0.002484427 -0.000255953 3 1 0.000405570 0.000228019 0.000740742 4 6 0.010060999 0.002063537 0.007783311 5 1 0.005766354 -0.000390358 0.001442654 6 6 0.010492280 -0.010767897 0.015663157 7 1 -0.002041064 0.002272568 -0.002348394 8 1 -0.006498919 0.004990395 -0.009876031 9 6 -0.020000011 -0.001586648 -0.009330846 10 1 0.002391825 -0.000378178 0.001665143 11 1 0.010437843 -0.000011493 0.006617066 12 6 -0.005513852 0.006494321 -0.004510589 13 1 0.000979699 0.000762209 -0.003672017 14 6 0.024579784 -0.019395644 0.002721770 15 1 0.005457194 0.005249865 0.020105972 16 1 0.001236900 0.002089946 -0.001361826 ------------------------------------------------------------------- Cartesian Forces: Max 0.038548595 RMS 0.010532147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028862678 RMS 0.005208706 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 --- -0.06437 -0.01479 0.00724 0.01873 0.02027 Eigenvalues --- 0.02307 0.03653 0.04051 0.05309 0.05618 Eigenvalues --- 0.05893 0.06106 0.06602 0.06855 0.07372 Eigenvalues --- 0.07571 0.07805 0.07911 0.08541 0.08969 Eigenvalues --- 0.09331 0.12757 0.14386 0.15615 0.15846 Eigenvalues --- 0.18258 0.19046 0.27662 0.36024 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36058 0.36062 Eigenvalues --- 0.36241 0.36372 0.36896 0.39479 0.41755 Eigenvalues --- 0.45438 0.504001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A26 D17 A6 1 0.74095 -0.25925 0.18400 -0.14697 -0.13647 D36 D20 A25 D35 D32 1 0.12957 -0.12874 -0.12744 0.12525 0.12179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00128 -0.00356 -0.04346 -0.06437 2 R2 0.00125 -0.00241 -0.01532 -0.01479 3 R3 0.05641 -0.12031 -0.00402 0.00724 4 R4 -0.48887 0.74095 -0.00314 0.01873 5 R5 -0.00120 -0.01686 0.00438 0.02027 6 R6 -0.06264 0.08335 -0.00412 0.02307 7 R7 -0.00388 -0.00067 -0.00157 0.03653 8 R8 -0.00482 0.00122 -0.00237 0.04051 9 R9 0.49793 -0.25925 -0.00137 0.05309 10 R10 -0.00380 -0.00014 0.00131 0.05618 11 R11 -0.00469 0.00150 -0.00057 0.05893 12 R12 -0.07263 0.06453 0.00539 0.06106 13 R13 -0.00103 -0.01747 -0.00044 0.06602 14 R14 0.03685 -0.10575 -0.00075 0.06855 15 R15 0.00228 0.00936 -0.00406 0.07372 16 R16 0.00282 0.01094 -0.00226 0.07571 17 A1 -0.01241 0.01415 -0.00050 0.07805 18 A2 -0.01208 0.02246 0.00046 0.07911 19 A3 -0.02341 -0.04046 -0.00203 0.08541 20 A4 -0.02677 0.03893 -0.00485 0.08969 21 A5 0.03651 0.01024 -0.00186 0.09331 22 A6 0.09871 -0.13647 0.00056 0.12757 23 A7 -0.01414 -0.00954 -0.00201 0.14386 24 A8 0.00370 0.03537 0.00121 0.15615 25 A9 0.00482 -0.02215 0.00186 0.15846 26 A10 0.00791 -0.02603 0.00452 0.18258 27 A11 0.03409 -0.02869 -0.00627 0.19046 28 A12 -0.04547 0.07419 -0.00405 0.27662 29 A13 0.01564 -0.00565 -0.00059 0.36024 30 A14 -0.05783 0.07464 0.00001 0.36030 31 A15 -0.03338 -0.00830 -0.00075 0.36032 32 A16 -0.05519 0.10003 0.00003 0.36036 33 A17 -0.01783 -0.00576 -0.00040 0.36058 34 A18 -0.06885 0.02919 -0.00005 0.36058 35 A19 0.01537 -0.00669 -0.00052 0.36062 36 A20 0.01321 -0.02791 0.00091 0.36241 37 A21 0.02816 -0.01500 -0.00023 0.36372 38 A22 0.01380 -0.03868 0.00326 0.36896 39 A23 -0.01486 0.04354 0.00067 0.39479 40 A24 -0.00705 -0.00365 -0.00156 0.41755 41 A25 0.15874 -0.12744 0.00225 0.45438 42 A26 0.05670 0.18400 0.00099 0.50400 43 A27 0.06789 -0.07049 0.000001000.00000 44 A28 -0.00221 0.06137 0.000001000.00000 45 A29 0.01623 0.01462 0.000001000.00000 46 A30 -0.22893 -0.07565 0.000001000.00000 47 D1 -0.02584 0.09116 0.000001000.00000 48 D2 -0.05528 0.10752 0.000001000.00000 49 D3 0.09917 -0.09200 0.000001000.00000 50 D4 0.06973 -0.07564 0.000001000.00000 51 D5 0.00073 -0.02863 0.000001000.00000 52 D6 -0.02871 -0.01228 0.000001000.00000 53 D7 0.00376 0.00336 0.000001000.00000 54 D8 -0.14316 -0.09112 0.000001000.00000 55 D9 0.06439 -0.02051 0.000001000.00000 56 D10 -0.00623 0.01087 0.000001000.00000 57 D11 -0.15316 -0.08361 0.000001000.00000 58 D12 0.05439 -0.01300 0.000001000.00000 59 D13 -0.00085 0.01988 0.000001000.00000 60 D14 -0.14777 -0.07460 0.000001000.00000 61 D15 0.05978 -0.00399 0.000001000.00000 62 D16 0.01757 0.00867 0.000001000.00000 63 D17 0.16861 -0.14697 0.000001000.00000 64 D18 0.10883 -0.11613 0.000001000.00000 65 D19 -0.01454 0.02690 0.000001000.00000 66 D20 0.13651 -0.12874 0.000001000.00000 67 D21 0.07672 -0.09789 0.000001000.00000 68 D22 -0.00121 -0.01527 0.000001000.00000 69 D23 -0.00799 0.01277 0.000001000.00000 70 D24 -0.00921 0.00679 0.000001000.00000 71 D25 -0.00267 0.00214 0.000001000.00000 72 D26 -0.00945 0.03018 0.000001000.00000 73 D27 -0.01067 0.02419 0.000001000.00000 74 D28 0.00468 -0.01621 0.000001000.00000 75 D29 -0.00210 0.01183 0.000001000.00000 76 D30 -0.00332 0.00584 0.000001000.00000 77 D31 -0.08315 0.11747 0.000001000.00000 78 D32 -0.12464 0.12179 0.000001000.00000 79 D33 0.02097 -0.01449 0.000001000.00000 80 D34 -0.02053 -0.01017 0.000001000.00000 81 D35 -0.14066 0.12525 0.000001000.00000 82 D36 -0.18216 0.12957 0.000001000.00000 83 D37 0.01988 -0.06062 0.000001000.00000 84 D38 0.23273 0.11386 0.000001000.00000 85 D39 -0.14162 0.08017 0.000001000.00000 86 D40 -0.01880 -0.06064 0.000001000.00000 87 D41 0.19405 0.11384 0.000001000.00000 88 D42 -0.18030 0.08015 0.000001000.00000 RFO step: Lambda0=2.189265701D-02 Lambda=-2.52932683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04170792 RMS(Int)= 0.00104358 Iteration 2 RMS(Cart)= 0.00114737 RMS(Int)= 0.00045878 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00045878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 -0.00040 0.00000 -0.00175 -0.00175 2.02864 R2 2.02585 -0.00036 0.00000 -0.00132 -0.00132 2.02453 R3 2.64614 0.00571 0.00000 -0.03381 -0.03384 2.61230 R4 4.32395 -0.02886 0.00000 0.18322 0.18329 4.50724 R5 2.02662 0.00301 0.00000 0.00200 0.00200 2.02862 R6 2.54725 -0.00199 0.00000 0.03024 0.03020 2.57745 R7 2.03192 -0.00042 0.00000 -0.00137 -0.00137 2.03054 R8 2.02870 -0.00045 0.00000 -0.00058 -0.00058 2.02812 R9 4.77333 0.00537 0.00000 -0.18396 -0.18403 4.58930 R10 2.03252 -0.00035 0.00000 -0.00088 -0.00088 2.03164 R11 2.02965 -0.00046 0.00000 -0.00072 -0.00072 2.02893 R12 2.54075 -0.00004 0.00000 0.02714 0.02716 2.56792 R13 2.02781 0.00343 0.00000 0.00266 0.00266 2.03047 R14 2.66081 0.00334 0.00000 -0.03306 -0.03302 2.62779 R15 2.03669 -0.00079 0.00000 -0.00288 -0.00288 2.03381 R16 2.03771 -0.00011 0.00000 -0.00294 -0.00294 2.03477 A1 2.03254 -0.00023 0.00000 0.00350 0.00205 2.03460 A2 2.06076 -0.00029 0.00000 0.01029 0.00903 2.06980 A3 1.70363 -0.00259 0.00000 -0.05189 -0.05195 1.65167 A4 2.09869 -0.00090 0.00000 0.02028 0.01962 2.11831 A5 1.71318 -0.00179 0.00000 -0.01500 -0.01495 1.69824 A6 1.69587 0.00737 0.00000 -0.00984 -0.00939 1.68648 A7 2.03434 0.00333 0.00000 0.00919 0.00917 2.04351 A8 2.16482 -0.00717 0.00000 -0.01348 -0.01362 2.15120 A9 2.06364 0.00322 0.00000 0.00065 0.00063 2.06427 A10 2.08095 0.00095 0.00000 -0.00317 -0.00287 2.07807 A11 2.10850 0.00214 0.00000 -0.00003 0.00039 2.10888 A12 1.66494 -0.00046 0.00000 0.05606 0.05602 1.72096 A13 2.01139 0.00084 0.00000 0.00226 0.00158 2.01296 A14 1.54518 -0.00568 0.00000 -0.02475 -0.02474 1.52043 A15 1.87731 -0.00330 0.00000 -0.03258 -0.03281 1.84450 A16 1.58587 -0.00605 0.00000 -0.00823 -0.00818 1.57769 A17 1.87647 -0.00384 0.00000 -0.03957 -0.03978 1.83670 A18 1.60444 0.00187 0.00000 0.04863 0.04876 1.65320 A19 2.01270 0.00123 0.00000 0.00338 0.00297 2.01567 A20 2.10353 0.00073 0.00000 -0.00558 -0.00567 2.09786 A21 2.09615 0.00115 0.00000 0.00080 0.00130 2.09746 A22 2.02986 0.00461 0.00000 -0.00065 -0.00082 2.02903 A23 2.21335 -0.00744 0.00000 -0.00774 -0.00769 2.20567 A24 2.01612 0.00221 0.00000 0.00326 0.00310 2.01921 A25 1.73638 0.00644 0.00000 -0.02372 -0.02356 1.71282 A26 1.98780 -0.01489 0.00000 -0.05422 -0.05432 1.93347 A27 1.65563 0.00200 0.00000 -0.01428 -0.01403 1.64160 A28 2.11922 0.00031 0.00000 0.01748 0.01505 2.13427 A29 2.01024 -0.00074 0.00000 0.01755 0.01653 2.02678 A30 1.89422 0.00544 0.00000 0.03540 0.03413 1.92835 D1 2.99151 -0.00063 0.00000 0.02645 0.02664 3.01815 D2 -0.37009 -0.00343 0.00000 0.00738 0.00756 -0.36254 D3 0.31124 0.00280 0.00000 -0.05537 -0.05554 0.25570 D4 -3.05037 0.00000 0.00000 -0.07443 -0.07463 -3.12499 D5 -1.50076 0.00052 0.00000 -0.03685 -0.03687 -1.53764 D6 1.42082 -0.00227 0.00000 -0.05592 -0.05596 1.36486 D7 1.98812 -0.00028 0.00000 -0.00615 -0.00570 1.98242 D8 -0.29308 0.00360 0.00000 0.02191 0.02140 -0.27168 D9 -2.26074 0.00057 0.00000 0.00440 0.00436 -2.25638 D10 -2.23132 -0.00153 0.00000 -0.01813 -0.01741 -2.24873 D11 1.77066 0.00235 0.00000 0.00994 0.00969 1.78035 D12 -0.19700 -0.00069 0.00000 -0.00758 -0.00735 -0.20435 D13 -0.10087 -0.00106 0.00000 -0.00310 -0.00277 -0.10364 D14 -2.38207 0.00282 0.00000 0.02497 0.02433 -2.35774 D15 1.93345 -0.00022 0.00000 0.00746 0.00729 1.94074 D16 0.26546 0.00093 0.00000 0.02607 0.02597 0.29142 D17 2.96216 0.01118 0.00000 0.02421 0.02403 2.98618 D18 -1.32869 0.00762 0.00000 0.02340 0.02347 -1.30521 D19 -3.09957 -0.00193 0.00000 0.00766 0.00764 -3.09194 D20 -0.40287 0.00832 0.00000 0.00581 0.00570 -0.39718 D21 1.58947 0.00477 0.00000 0.00499 0.00514 1.59461 D22 2.05991 0.00011 0.00000 -0.00738 -0.00742 2.05248 D23 -2.18207 -0.00146 0.00000 -0.01378 -0.01341 -2.19548 D24 -0.04461 -0.00040 0.00000 -0.00322 -0.00342 -0.04803 D25 -0.02094 -0.00030 0.00000 -0.00319 -0.00296 -0.02390 D26 2.02027 -0.00187 0.00000 -0.00959 -0.00895 2.01132 D27 -2.12546 -0.00081 0.00000 0.00097 0.00104 -2.12441 D28 -2.04662 0.00116 0.00000 0.00695 0.00648 -2.04014 D29 -0.00541 -0.00041 0.00000 0.00055 0.00049 -0.00492 D30 2.13205 0.00064 0.00000 0.01111 0.01049 2.14253 D31 -1.54070 -0.00480 0.00000 0.01750 0.01739 -1.52331 D32 1.35602 -0.00749 0.00000 -0.00785 -0.00788 1.34815 D33 3.13432 0.00109 0.00000 -0.00138 -0.00134 3.13298 D34 -0.25214 -0.00161 0.00000 -0.02673 -0.02661 -0.27875 D35 0.40647 -0.00786 0.00000 0.00173 0.00182 0.40829 D36 -2.97999 -0.01055 0.00000 -0.02361 -0.02345 -3.00344 D37 -1.34652 0.00586 0.00000 0.04435 0.04447 -1.30204 D38 0.84707 -0.00823 0.00000 -0.03759 -0.03816 0.80890 D39 -3.09169 0.00052 0.00000 0.06813 0.06855 -3.02313 D40 1.55187 0.00349 0.00000 0.01871 0.01886 1.57073 D41 -2.53773 -0.01060 0.00000 -0.06323 -0.06378 -2.60151 D42 -0.19330 -0.00186 0.00000 0.04249 0.04294 -0.15036 Item Value Threshold Converged? Maximum Force 0.028863 0.000450 NO RMS Force 0.005209 0.000300 NO Maximum Displacement 0.125513 0.001800 NO RMS Displacement 0.041813 0.001200 NO Predicted change in Energy= 1.182424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701035 -2.753142 0.182383 2 1 0 0.001091 -2.858337 0.989501 3 1 0 1.051483 -3.659221 -0.269244 4 6 0 1.412115 -1.572740 0.073019 5 1 0 2.186947 -1.535863 -0.669055 6 6 0 1.011737 -0.402404 0.647751 7 1 0 0.269985 -0.429367 1.424710 8 1 0 1.658546 0.453940 0.659853 9 6 0 -0.788972 0.156634 -0.882870 10 1 0 -1.501037 0.093881 -0.079836 11 1 0 -0.568032 1.149020 -1.227989 12 6 0 -0.580118 -0.911711 -1.696245 13 1 0 0.139196 -0.776732 -2.482929 14 6 0 -0.960184 -2.225677 -1.445796 15 1 0 -1.941859 -2.481602 -1.086454 16 1 0 -0.612908 -2.962192 -2.150311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.071336 1.824603 0.000000 4 C 1.382369 2.117472 2.144902 0.000000 5 H 2.101107 3.045934 2.440856 1.073499 0.000000 6 C 2.416417 2.677649 3.383684 1.363930 2.097577 7 H 2.670039 2.482258 3.729903 2.106853 3.046790 8 H 3.380855 3.718467 4.260263 2.124272 2.450413 9 C 3.438268 3.635935 4.280720 2.957912 3.430213 10 H 3.608797 3.480727 4.542797 3.359679 4.074859 11 H 4.338957 4.615200 5.163449 3.608543 3.887276 12 C 2.925998 3.367549 3.499609 2.745223 3.016842 13 H 3.365375 4.050916 3.747187 2.964257 2.838962 14 C 2.385128 2.693507 2.736079 2.891527 3.314152 15 H 2.944243 2.868200 3.318842 3.663270 4.256252 16 H 2.685444 3.200968 2.606618 3.312777 3.473862 6 7 8 9 10 6 C 0.000000 7 H 1.074518 0.000000 8 H 1.073235 1.814756 0.000000 9 C 2.428555 2.605709 2.908389 0.000000 10 H 2.662652 2.382009 3.264927 1.075100 0.000000 11 H 2.901894 3.198499 3.000788 1.073662 1.817161 12 C 2.878839 3.270427 3.525311 1.358882 2.114730 13 H 3.271484 3.925228 3.701359 2.071921 3.036970 14 C 3.405251 3.602756 4.297889 2.453896 2.745672 15 H 4.006777 3.925541 4.962853 2.886327 2.800128 16 H 4.125668 4.469394 4.972573 3.371125 3.796738 11 12 13 14 15 11 H 0.000000 12 C 2.113297 0.000000 13 H 2.404905 1.074478 0.000000 14 C 3.404380 1.390568 2.093734 0.000000 15 H 3.884437 2.165811 3.031091 1.076248 0.000000 16 H 4.213639 2.100410 2.335065 1.076753 1.768861 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 1.246265 1.164324 -0.245948 2 1 0 1.287812 1.157905 -1.318636 3 1 0 1.442954 2.100856 0.235697 4 6 0 1.383183 -0.034521 0.428565 5 1 0 1.455117 0.012167 1.498633 6 6 0 1.161280 -1.248758 -0.151687 7 1 0 1.133058 -1.317701 -1.223620 8 1 0 1.413798 -2.157480 0.360456 9 6 0 -1.265578 -1.183301 -0.214561 10 1 0 -1.246375 -1.227981 -1.288560 11 1 0 -1.584936 -2.081388 0.279607 12 6 0 -1.361564 0.015505 0.418062 13 1 0 -1.383715 -0.014163 1.491902 14 6 0 -1.134590 1.266135 -0.145930 15 1 0 -1.545038 1.549751 -1.099556 16 1 0 -1.146645 2.101723 0.533073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4583422 3.3472720 2.2001721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6800691549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002137 -0.000609 -0.003569 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724177. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582005329 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023303974 0.009286571 -0.014998233 2 1 -0.000649291 -0.002319908 -0.000729756 3 1 0.000499854 0.000357425 -0.000177824 4 6 0.005208609 -0.002488842 0.005034347 5 1 0.004557175 0.000279549 0.001908552 6 6 -0.001366716 -0.002367571 0.004705334 7 1 0.000532030 0.000798272 -0.000040545 8 1 -0.004576921 0.003040725 -0.007496559 9 6 -0.006714430 -0.000915772 0.001620942 10 1 0.000230972 0.000035282 -0.000220702 11 1 0.007488339 -0.000528404 0.004643350 12 6 -0.003827447 -0.001635520 -0.003424401 13 1 0.001411731 0.000971737 -0.001675777 14 6 0.013960671 -0.009277109 -0.007333087 15 1 0.006507549 0.003780815 0.019148846 16 1 0.000041849 0.000982752 -0.000964486 ------------------------------------------------------------------- Cartesian Forces: Max 0.023303974 RMS 0.006426533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018136707 RMS 0.003786761 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08122 -0.00941 0.00718 0.01873 0.02029 Eigenvalues --- 0.02314 0.03736 0.04119 0.05309 0.05575 Eigenvalues --- 0.05845 0.06106 0.06515 0.06939 0.07228 Eigenvalues --- 0.07693 0.07880 0.07946 0.08463 0.08883 Eigenvalues --- 0.09503 0.12725 0.14446 0.15539 0.15763 Eigenvalues --- 0.18324 0.19145 0.27566 0.36024 0.36030 Eigenvalues --- 0.36031 0.36036 0.36058 0.36058 0.36062 Eigenvalues --- 0.36240 0.36372 0.36891 0.39520 0.41782 Eigenvalues --- 0.45380 0.503761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 A26 A6 1 0.73392 -0.34311 -0.13604 0.13603 -0.13341 A25 D17 R14 D35 D20 1 -0.12941 -0.12820 -0.12516 0.11639 -0.11575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00136 -0.00212 -0.02257 -0.08122 2 R2 0.00147 -0.00182 -0.02258 -0.00941 3 R3 0.05014 -0.13604 -0.00503 0.00718 4 R4 -0.47356 0.73392 -0.00359 0.01873 5 R5 -0.00081 -0.01673 0.00442 0.02029 6 R6 -0.07362 0.09261 -0.00414 0.02314 7 R7 -0.00404 -0.00165 -0.00155 0.03736 8 R8 -0.00486 0.00045 -0.00246 0.04119 9 R9 0.48073 -0.34311 0.00000 0.05309 10 R10 -0.00391 -0.00082 0.00383 0.05575 11 R11 -0.00476 0.00059 0.00128 0.05845 12 R12 -0.05596 0.07747 0.00188 0.06106 13 R13 -0.00058 -0.01699 -0.00085 0.06515 14 R14 0.04476 -0.12516 0.00075 0.06939 15 R15 0.00213 0.00898 -0.00290 0.07228 16 R16 0.00262 0.00993 0.00123 0.07693 17 A1 -0.00959 0.00846 0.00051 0.07880 18 A2 -0.00176 0.01860 -0.00054 0.07946 19 A3 -0.02774 -0.05583 -0.00162 0.08463 20 A4 -0.03108 0.03684 -0.00355 0.08883 21 A5 0.02653 0.01694 -0.00313 0.09503 22 A6 0.11309 -0.13341 -0.00196 0.12725 23 A7 -0.01721 -0.00218 -0.00293 0.14446 24 A8 0.00826 0.02934 0.00101 0.15539 25 A9 0.00314 -0.02448 0.00115 0.15763 26 A10 0.00976 -0.03085 0.00151 0.18324 27 A11 0.03744 -0.02952 -0.00122 0.19145 28 A12 -0.05381 0.08688 -0.00714 0.27566 29 A13 0.01387 -0.00443 -0.00006 0.36024 30 A14 -0.05734 0.08321 0.00000 0.36030 31 A15 -0.03284 -0.01943 -0.00057 0.36031 32 A16 -0.06992 0.10491 0.00028 0.36036 33 A17 -0.03510 -0.01958 -0.00047 0.36058 34 A18 -0.03176 0.04567 -0.00003 0.36058 35 A19 0.01799 -0.00476 -0.00017 0.36062 36 A20 0.01278 -0.03255 0.00064 0.36240 37 A21 0.02368 -0.01561 -0.00017 0.36372 38 A22 -0.00908 -0.04081 0.00324 0.36891 39 A23 -0.01509 0.03920 0.00095 0.39520 40 A24 -0.00179 0.00100 -0.00265 0.41782 41 A25 0.15933 -0.12941 0.00364 0.45380 42 A26 0.05466 0.13603 0.00025 0.50376 43 A27 -0.06260 -0.05347 0.000001000.00000 44 A28 0.03191 0.07106 0.000001000.00000 45 A29 0.06166 0.01951 0.000001000.00000 46 A30 -0.20194 -0.06508 0.000001000.00000 47 D1 -0.02328 0.10181 0.000001000.00000 48 D2 -0.05129 0.11118 0.000001000.00000 49 D3 0.10623 -0.09217 0.000001000.00000 50 D4 0.07821 -0.08280 0.000001000.00000 51 D5 0.00874 -0.03505 0.000001000.00000 52 D6 -0.01927 -0.02569 0.000001000.00000 53 D7 0.00538 0.00286 0.000001000.00000 54 D8 -0.15568 -0.06956 0.000001000.00000 55 D9 0.08042 -0.00754 0.000001000.00000 56 D10 -0.00539 0.00374 0.000001000.00000 57 D11 -0.16645 -0.06867 0.000001000.00000 58 D12 0.06965 -0.00665 0.000001000.00000 59 D13 -0.00583 0.01513 0.000001000.00000 60 D14 -0.16689 -0.05729 0.000001000.00000 61 D15 0.06921 0.00473 0.000001000.00000 62 D16 0.01753 0.03729 0.000001000.00000 63 D17 0.17576 -0.12820 0.000001000.00000 64 D18 0.11233 -0.10243 0.000001000.00000 65 D19 -0.01340 0.04974 0.000001000.00000 66 D20 0.14483 -0.11575 0.000001000.00000 67 D21 0.08140 -0.08998 0.000001000.00000 68 D22 -0.00164 -0.01425 0.000001000.00000 69 D23 -0.00941 0.01026 0.000001000.00000 70 D24 -0.00572 0.00542 0.000001000.00000 71 D25 -0.00179 0.00262 0.000001000.00000 72 D26 -0.00956 0.02713 0.000001000.00000 73 D27 -0.00587 0.02229 0.000001000.00000 74 D28 0.00280 -0.01513 0.000001000.00000 75 D29 -0.00498 0.00939 0.000001000.00000 76 D30 -0.00128 0.00455 0.000001000.00000 77 D31 -0.04771 0.11482 0.000001000.00000 78 D32 -0.16537 0.11089 0.000001000.00000 79 D33 0.05077 -0.03024 0.000001000.00000 80 D34 -0.06688 -0.03417 0.000001000.00000 81 D35 -0.10317 0.11639 0.000001000.00000 82 D36 -0.22083 0.11246 0.000001000.00000 83 D37 0.07788 -0.03714 0.000001000.00000 84 D38 0.29754 0.07240 0.000001000.00000 85 D39 0.05296 0.08629 0.000001000.00000 86 D40 -0.04017 -0.04672 0.000001000.00000 87 D41 0.17949 0.06282 0.000001000.00000 88 D42 -0.06509 0.07671 0.000001000.00000 RFO step: Lambda0=5.852558993D-03 Lambda=-2.88949780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.05016621 RMS(Int)= 0.00301334 Iteration 2 RMS(Cart)= 0.00355286 RMS(Int)= 0.00079586 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00079585 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00010 0.00000 -0.00001 -0.00001 2.02863 R2 2.02453 -0.00006 0.00000 -0.00043 -0.00043 2.02410 R3 2.61230 0.00148 0.00000 -0.03125 -0.03136 2.58094 R4 4.50724 -0.01814 0.00000 0.07532 0.07559 4.58283 R5 2.02862 0.00198 0.00000 0.00326 0.00326 2.03187 R6 2.57745 0.00022 0.00000 0.02513 0.02480 2.60226 R7 2.03054 -0.00042 0.00000 -0.00189 -0.00189 2.02865 R8 2.02812 -0.00042 0.00000 -0.00120 -0.00120 2.02692 R9 4.58930 -0.00472 0.00000 -0.21997 -0.22025 4.36906 R10 2.03164 -0.00032 0.00000 -0.00125 -0.00125 2.03039 R11 2.02893 -0.00044 0.00000 -0.00149 -0.00149 2.02744 R12 2.56792 0.00271 0.00000 0.02795 0.02818 2.59610 R13 2.03047 0.00229 0.00000 0.00415 0.00415 2.03462 R14 2.62779 -0.00142 0.00000 -0.03393 -0.03373 2.59407 R15 2.03381 -0.00044 0.00000 -0.00409 -0.00409 2.02972 R16 2.03477 -0.00003 0.00000 -0.00526 -0.00526 2.02951 A1 2.03460 -0.00027 0.00000 -0.00261 -0.00349 2.03111 A2 2.06980 0.00030 0.00000 0.00871 0.00856 2.07836 A3 1.65167 -0.00243 0.00000 -0.05720 -0.05745 1.59422 A4 2.11831 -0.00044 0.00000 0.01175 0.01133 2.12964 A5 1.69824 -0.00122 0.00000 -0.00643 -0.00672 1.69151 A6 1.68648 0.00460 0.00000 0.01306 0.01371 1.70019 A7 2.04351 0.00288 0.00000 0.01371 0.01355 2.05705 A8 2.15120 -0.00516 0.00000 -0.01650 -0.01644 2.13476 A9 2.06427 0.00182 0.00000 -0.00197 -0.00212 2.06215 A10 2.07807 0.00031 0.00000 -0.00253 -0.00228 2.07579 A11 2.10888 0.00145 0.00000 -0.00052 -0.00003 2.10886 A12 1.72096 0.00024 0.00000 0.05419 0.05379 1.77475 A13 2.01296 0.00038 0.00000 0.00299 0.00232 2.01529 A14 1.52043 -0.00243 0.00000 -0.02086 -0.02073 1.49970 A15 1.84450 -0.00297 0.00000 -0.03644 -0.03643 1.80807 A16 1.57769 -0.00329 0.00000 -0.01418 -0.01433 1.56336 A17 1.83670 -0.00371 0.00000 -0.04578 -0.04614 1.79055 A18 1.65320 0.00269 0.00000 0.05836 0.05888 1.71208 A19 2.01567 0.00069 0.00000 0.00379 0.00316 2.01883 A20 2.09786 0.00028 0.00000 -0.00490 -0.00496 2.09290 A21 2.09746 0.00067 0.00000 0.00054 0.00120 2.09866 A22 2.02903 0.00297 0.00000 0.00024 0.00011 2.02915 A23 2.20567 -0.00542 0.00000 -0.01354 -0.01350 2.19217 A24 2.01921 0.00195 0.00000 0.00729 0.00709 2.02630 A25 1.71282 0.00354 0.00000 -0.01029 -0.01021 1.70261 A26 1.93347 -0.01346 0.00000 -0.11559 -0.11650 1.81697 A27 1.64160 0.00237 0.00000 0.01299 0.01290 1.65450 A28 2.13427 0.00120 0.00000 0.00558 -0.00021 2.13407 A29 2.02678 -0.00010 0.00000 0.02171 0.02063 2.04740 A30 1.92835 0.00402 0.00000 0.05100 0.04997 1.97833 D1 3.01815 0.00026 0.00000 0.01092 0.01093 3.02909 D2 -0.36254 -0.00162 0.00000 -0.01219 -0.01229 -0.37483 D3 0.25570 0.00156 0.00000 -0.04221 -0.04211 0.21359 D4 -3.12499 -0.00033 0.00000 -0.06533 -0.06533 3.09286 D5 -1.53764 0.00014 0.00000 -0.04604 -0.04611 -1.58374 D6 1.36486 -0.00175 0.00000 -0.06915 -0.06932 1.29553 D7 1.98242 0.00006 0.00000 0.00103 0.00211 1.98453 D8 -0.27168 0.00314 0.00000 0.05771 0.05599 -0.21569 D9 -2.25638 0.00097 0.00000 0.02419 0.02409 -2.23229 D10 -2.24873 -0.00086 0.00000 -0.01335 -0.01186 -2.26059 D11 1.78035 0.00221 0.00000 0.04333 0.04202 1.82237 D12 -0.20435 0.00004 0.00000 0.00981 0.01012 -0.19423 D13 -0.10364 -0.00054 0.00000 0.00033 0.00146 -0.10218 D14 -2.35774 0.00254 0.00000 0.05702 0.05534 -2.30240 D15 1.94074 0.00036 0.00000 0.02350 0.02345 1.96419 D16 0.29142 0.00218 0.00000 0.05379 0.05362 0.34505 D17 2.98618 0.00769 0.00000 0.05438 0.05424 3.04043 D18 -1.30521 0.00480 0.00000 0.04798 0.04801 -1.25721 D19 -3.09194 0.00039 0.00000 0.03239 0.03235 -3.05959 D20 -0.39718 0.00590 0.00000 0.03298 0.03297 -0.36421 D21 1.59461 0.00301 0.00000 0.02659 0.02673 1.62134 D22 2.05248 -0.00017 0.00000 -0.00571 -0.00575 2.04673 D23 -2.19548 -0.00099 0.00000 -0.01271 -0.01211 -2.20759 D24 -0.04803 -0.00028 0.00000 -0.00266 -0.00273 -0.05076 D25 -0.02390 -0.00014 0.00000 -0.00154 -0.00146 -0.02537 D26 2.01132 -0.00096 0.00000 -0.00854 -0.00782 2.00350 D27 -2.12441 -0.00025 0.00000 0.00151 0.00156 -2.12285 D28 -2.04014 0.00039 0.00000 0.00418 0.00359 -2.03655 D29 -0.00492 -0.00043 0.00000 -0.00282 -0.00277 -0.00769 D30 2.14253 0.00028 0.00000 0.00723 0.00661 2.14915 D31 -1.52331 -0.00280 0.00000 -0.00470 -0.00493 -1.52824 D32 1.34815 -0.00464 0.00000 -0.03058 -0.03055 1.31759 D33 3.13298 -0.00059 0.00000 -0.02194 -0.02206 3.11092 D34 -0.27875 -0.00243 0.00000 -0.04782 -0.04768 -0.32643 D35 0.40829 -0.00528 0.00000 -0.02125 -0.02115 0.38714 D36 -3.00344 -0.00712 0.00000 -0.04713 -0.04677 -3.05021 D37 -1.30204 0.00489 0.00000 0.06432 0.06407 -1.23797 D38 0.80890 -0.00907 0.00000 -0.09167 -0.09226 0.71665 D39 -3.02313 0.00040 0.00000 0.05015 0.05026 -2.97287 D40 1.57073 0.00321 0.00000 0.03764 0.03756 1.60829 D41 -2.60151 -0.01075 0.00000 -0.11835 -0.11877 -2.72028 D42 -0.15036 -0.00129 0.00000 0.02347 0.02374 -0.12662 Item Value Threshold Converged? Maximum Force 0.018137 0.000450 NO RMS Force 0.003787 0.000300 NO Maximum Displacement 0.171218 0.001800 NO RMS Displacement 0.052012 0.001200 NO Predicted change in Energy=-8.368535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716039 -2.744753 0.181899 2 1 0 -0.030737 -2.839934 0.947197 3 1 0 1.057262 -3.655966 -0.265902 4 6 0 1.425633 -1.581582 0.087810 5 1 0 2.239028 -1.544606 -0.614418 6 6 0 0.965918 -0.394370 0.612662 7 1 0 0.206703 -0.421251 1.371155 8 1 0 1.581481 0.483995 0.607167 9 6 0 -0.745764 0.132414 -0.849533 10 1 0 -1.448704 0.059693 -0.040212 11 1 0 -0.492438 1.128584 -1.156999 12 6 0 -0.589373 -0.920610 -1.717862 13 1 0 0.108911 -0.773592 -2.524096 14 6 0 -0.971056 -2.217282 -1.478442 15 1 0 -1.898829 -2.462227 -0.995850 16 1 0 -0.645049 -2.964027 -2.178088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073505 0.000000 3 H 1.071107 1.822432 0.000000 4 C 1.365776 2.107845 2.136324 0.000000 5 H 2.096180 3.044396 2.444561 1.075222 0.000000 6 C 2.402560 2.661957 3.379087 1.377055 2.109402 7 H 2.659400 2.467011 3.723814 2.116396 3.055286 8 H 3.369667 3.709902 4.263371 2.135563 2.457612 9 C 3.388039 3.546033 4.235959 2.920849 3.431713 10 H 3.549698 3.375417 4.487418 3.312399 4.062370 11 H 4.272681 4.515522 5.107597 3.545919 3.860213 12 C 2.939506 3.331429 3.507388 2.785244 3.099486 13 H 3.402424 4.042170 3.782445 3.034576 2.962892 14 C 2.425129 2.674999 2.766612 2.932811 3.391706 15 H 2.881743 2.721738 3.270521 3.605815 4.255511 16 H 2.733163 3.187504 2.651998 3.366478 3.574594 6 7 8 9 10 6 C 0.000000 7 H 1.073518 0.000000 8 H 1.072601 1.814707 0.000000 9 C 2.312005 2.478950 2.767969 0.000000 10 H 2.542207 2.227922 3.127483 1.074437 0.000000 11 H 2.752797 3.046695 2.798020 1.072877 1.817742 12 C 2.850825 3.228796 3.477252 1.373795 2.124606 13 H 3.273762 3.912376 3.681683 2.086978 3.047984 14 C 3.383430 3.568340 4.261703 2.442818 2.735191 15 H 3.882024 3.768495 4.833471 2.843084 2.734215 16 H 4.121485 4.448406 4.960236 3.370927 3.789361 11 12 13 14 15 11 H 0.000000 12 C 2.126772 0.000000 13 H 2.418439 1.076674 0.000000 14 C 3.395177 1.372721 2.084217 0.000000 15 H 3.859770 2.147687 3.036123 1.074083 0.000000 16 H 4.220827 2.095343 2.342260 1.073971 1.794841 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 1.228837 1.180424 -0.241965 2 1 0 1.209913 1.173664 -1.315282 3 1 0 1.398510 2.129349 0.224963 4 6 0 1.406026 0.002544 0.426278 5 1 0 1.527788 0.043860 1.493783 6 6 0 1.135918 -1.218579 -0.150072 7 1 0 1.087500 -1.288474 -1.220218 8 1 0 1.369925 -2.131735 0.361651 9 6 0 -1.175253 -1.206667 -0.211035 10 1 0 -1.139176 -1.250019 -1.283991 11 1 0 -1.426982 -2.125151 0.283012 12 6 0 -1.379205 -0.003304 0.419547 13 1 0 -1.434132 -0.032008 1.494437 14 6 0 -1.193645 1.235128 -0.142785 15 1 0 -1.491892 1.458051 -1.150262 16 1 0 -1.237528 2.085194 0.512100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926394 3.3864835 2.2252439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5314037131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.001943 0.000408 -0.012041 Ang= 1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589751606 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0020 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 -0.011140562 0.003869214 -0.006090746 2 1 -0.001388234 -0.001743173 -0.001390867 3 1 0.000925771 0.000159609 -0.000351640 4 6 0.003344723 -0.006070381 0.000513511 5 1 0.002444423 0.000237385 0.002092016 6 6 -0.014301284 0.008318921 -0.005499036 7 1 0.003681845 -0.000473606 0.003404195 8 1 -0.001958723 0.001382869 -0.003809834 9 6 0.007634772 -0.000411804 0.013135064 10 1 -0.002724450 0.000890810 -0.002611856 11 1 0.003213433 -0.000248416 0.001947901 12 6 -0.000505015 -0.006102651 -0.004881964 13 1 0.000912154 0.000857229 0.000241707 14 6 0.004568049 -0.000905612 -0.010506934 15 1 0.007006142 0.001120448 0.014793847 16 1 -0.001713043 -0.000880840 -0.000985364 ------------------------------------------------------------------- Cartesian Forces: Max 0.014793847 RMS 0.005247077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012754767 RMS 0.002955472 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09396 0.00555 0.00907 0.01874 0.02050 Eigenvalues --- 0.02364 0.03825 0.04295 0.05273 0.05502 Eigenvalues --- 0.05852 0.06270 0.06514 0.06896 0.07092 Eigenvalues --- 0.07765 0.08071 0.08099 0.08464 0.08833 Eigenvalues --- 0.09744 0.12711 0.14692 0.15445 0.15654 Eigenvalues --- 0.18507 0.19439 0.27465 0.36024 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36058 0.36063 Eigenvalues --- 0.36242 0.36372 0.36899 0.39570 0.41785 Eigenvalues --- 0.45421 0.503631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 A25 1 0.70805 -0.44225 -0.14133 -0.13292 -0.12448 A6 R6 D4 D3 A12 1 -0.12123 0.10602 -0.10591 -0.10472 0.10463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00124 -0.00191 -0.00094 -0.09396 2 R2 0.00125 -0.00127 0.01191 0.00555 3 R3 0.04690 -0.14133 -0.01808 0.00907 4 R4 -0.47888 0.70805 0.00554 0.01874 5 R5 -0.00046 -0.01615 0.00546 0.02050 6 R6 -0.07316 0.10602 -0.00613 0.02364 7 R7 -0.00460 -0.00217 -0.00098 0.03825 8 R8 -0.00537 0.00047 -0.00403 0.04295 9 R9 0.46657 -0.44225 -0.00086 0.05273 10 R10 -0.00435 -0.00135 0.00227 0.05502 11 R11 -0.00530 0.00041 -0.00072 0.05852 12 R12 -0.05601 0.08983 -0.00089 0.06270 13 R13 -0.00007 -0.01634 -0.00108 0.06514 14 R14 0.04101 -0.13292 0.00094 0.06896 15 R15 0.00152 0.00772 -0.00209 0.07092 16 R16 0.00191 0.00802 0.00106 0.07765 17 A1 -0.00877 0.00284 -0.00083 0.08071 18 A2 0.00276 0.01616 0.00007 0.08099 19 A3 -0.04061 -0.07702 -0.00044 0.08464 20 A4 -0.02870 0.03777 0.00245 0.08833 21 A5 0.02189 0.01841 0.00277 0.09744 22 A6 0.12388 -0.12123 -0.00299 0.12711 23 A7 -0.01544 0.00148 -0.00272 0.14692 24 A8 0.00342 0.02420 0.00023 0.15445 25 A9 0.00393 -0.02506 0.00097 0.15654 26 A10 0.01171 -0.03308 -0.00080 0.18507 27 A11 0.03920 -0.02827 0.00259 0.19439 28 A12 -0.04315 0.10463 -0.00685 0.27465 29 A13 0.01274 -0.00445 0.00022 0.36024 30 A14 -0.06969 0.07971 -0.00009 0.36030 31 A15 -0.03859 -0.03170 -0.00028 0.36032 32 A16 -0.07941 0.09910 0.00006 0.36036 33 A17 -0.04182 -0.03528 -0.00019 0.36058 34 A18 -0.02388 0.07037 -0.00002 0.36058 35 A19 0.01651 -0.00367 0.00029 0.36063 36 A20 0.01585 -0.03625 0.00120 0.36242 37 A21 0.02533 -0.01452 -0.00014 0.36372 38 A22 -0.01091 -0.04048 0.00139 0.36899 39 A23 -0.01635 0.03318 0.00298 0.39570 40 A24 -0.00259 0.00395 -0.00130 0.41785 41 A25 0.16410 -0.12448 0.00733 0.45421 42 A26 0.04413 0.06990 0.00388 0.50363 43 A27 -0.05455 -0.03860 0.000001000.00000 44 A28 0.04689 0.06304 0.000001000.00000 45 A29 0.05844 0.02983 0.000001000.00000 46 A30 -0.19155 -0.04451 0.000001000.00000 47 D1 -0.02390 0.09953 0.000001000.00000 48 D2 -0.05905 0.09835 0.000001000.00000 49 D3 0.10217 -0.10472 0.000001000.00000 50 D4 0.06701 -0.10591 0.000001000.00000 51 D5 0.00039 -0.05608 0.000001000.00000 52 D6 -0.03476 -0.05727 0.000001000.00000 53 D7 -0.00443 0.00867 0.000001000.00000 54 D8 -0.13761 -0.03346 0.000001000.00000 55 D9 0.07204 0.01081 0.000001000.00000 56 D10 -0.01738 0.00178 0.000001000.00000 57 D11 -0.15056 -0.04035 0.000001000.00000 58 D12 0.05909 0.00392 0.000001000.00000 59 D13 -0.01310 0.01705 0.000001000.00000 60 D14 -0.14628 -0.02508 0.000001000.00000 61 D15 0.06337 0.01919 0.000001000.00000 62 D16 0.02956 0.07153 0.000001000.00000 63 D17 0.19387 -0.09632 0.000001000.00000 64 D18 0.13223 -0.07242 0.000001000.00000 65 D19 -0.00846 0.07416 0.000001000.00000 66 D20 0.15585 -0.09369 0.000001000.00000 67 D21 0.09421 -0.06979 0.000001000.00000 68 D22 -0.00612 -0.01247 0.000001000.00000 69 D23 -0.01287 0.00447 0.000001000.00000 70 D24 -0.00768 0.00315 0.000001000.00000 71 D25 -0.00298 0.00227 0.000001000.00000 72 D26 -0.00973 0.01922 0.000001000.00000 73 D27 -0.00454 0.01789 0.000001000.00000 74 D28 0.00155 -0.01066 0.000001000.00000 75 D29 -0.00519 0.00628 0.000001000.00000 76 D30 -0.00001 0.00496 0.000001000.00000 77 D31 -0.05759 0.10173 0.000001000.00000 78 D32 -0.17913 0.08758 0.000001000.00000 79 D33 0.04630 -0.04869 0.000001000.00000 80 D34 -0.07525 -0.06284 0.000001000.00000 81 D35 -0.11517 0.10091 0.000001000.00000 82 D36 -0.23672 0.08676 0.000001000.00000 83 D37 0.09513 -0.00330 0.000001000.00000 84 D38 0.28941 0.01759 0.000001000.00000 85 D39 0.05535 0.10229 0.000001000.00000 86 D40 -0.02748 -0.02409 0.000001000.00000 87 D41 0.16680 -0.00321 0.000001000.00000 88 D42 -0.06726 0.08149 0.000001000.00000 RFO step: Lambda0=9.493605812D-06 Lambda=-2.01488251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05567280 RMS(Int)= 0.00295364 Iteration 2 RMS(Cart)= 0.00290605 RMS(Int)= 0.00069815 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00069812 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 0.00013 0.00000 0.00050 0.00050 2.02913 R2 2.02410 0.00031 0.00000 0.00118 0.00118 2.02528 R3 2.58094 0.00119 0.00000 -0.00693 -0.00707 2.57387 R4 4.58283 -0.00899 0.00000 -0.09642 -0.09612 4.48671 R5 2.03187 0.00049 0.00000 0.00202 0.00202 2.03389 R6 2.60226 0.00633 0.00000 0.02444 0.02400 2.62625 R7 2.02865 -0.00019 0.00000 -0.00119 -0.00119 2.02746 R8 2.02692 0.00003 0.00000 -0.00013 -0.00013 2.02679 R9 4.36906 -0.01275 0.00000 -0.20458 -0.20489 4.16416 R10 2.03039 -0.00025 0.00000 -0.00126 -0.00126 2.02913 R11 2.02744 -0.00003 0.00000 -0.00056 -0.00056 2.02689 R12 2.59610 0.00636 0.00000 0.02426 0.02457 2.62067 R13 2.03462 0.00053 0.00000 0.00236 0.00236 2.03698 R14 2.59407 -0.00184 0.00000 -0.01324 -0.01298 2.58109 R15 2.02972 0.00034 0.00000 -0.00193 -0.00193 2.02779 R16 2.02951 0.00073 0.00000 -0.00296 -0.00296 2.02655 A1 2.03111 -0.00030 0.00000 -0.00615 -0.00621 2.02490 A2 2.07836 0.00045 0.00000 0.00477 0.00542 2.08378 A3 1.59422 -0.00155 0.00000 -0.04597 -0.04619 1.54803 A4 2.12964 -0.00003 0.00000 0.00191 0.00127 2.13091 A5 1.69151 -0.00002 0.00000 0.00777 0.00758 1.69910 A6 1.70019 0.00109 0.00000 0.03351 0.03375 1.73394 A7 2.05705 0.00114 0.00000 0.00611 0.00594 2.06299 A8 2.13476 -0.00193 0.00000 -0.00733 -0.00721 2.12754 A9 2.06215 0.00060 0.00000 -0.00379 -0.00398 2.05818 A10 2.07579 -0.00068 0.00000 -0.00332 -0.00356 2.07224 A11 2.10886 0.00078 0.00000 -0.00155 -0.00131 2.10754 A12 1.77475 -0.00003 0.00000 0.03245 0.03164 1.80640 A13 2.01529 -0.00024 0.00000 -0.00234 -0.00240 2.01289 A14 1.49970 0.00205 0.00000 0.00794 0.00821 1.50791 A15 1.80807 -0.00173 0.00000 -0.02466 -0.02432 1.78375 A16 1.56336 0.00018 0.00000 -0.00337 -0.00346 1.55990 A17 1.79055 -0.00233 0.00000 -0.03024 -0.03043 1.76012 A18 1.71208 0.00291 0.00000 0.05236 0.05273 1.76481 A19 2.01883 0.00008 0.00000 -0.00068 -0.00089 2.01793 A20 2.09290 -0.00038 0.00000 -0.00562 -0.00602 2.08687 A21 2.09866 -0.00007 0.00000 -0.00221 -0.00191 2.09675 A22 2.02915 0.00125 0.00000 0.00095 0.00097 2.03012 A23 2.19217 -0.00263 0.00000 -0.01397 -0.01404 2.17812 A24 2.02630 0.00116 0.00000 0.00820 0.00812 2.03442 A25 1.70261 0.00123 0.00000 0.01383 0.01363 1.71624 A26 1.81697 -0.01047 0.00000 -0.15023 -0.15162 1.66534 A27 1.65450 0.00235 0.00000 0.03799 0.03715 1.69166 A28 2.13407 0.00153 0.00000 -0.01388 -0.01877 2.11530 A29 2.04740 0.00036 0.00000 0.02015 0.01881 2.06621 A30 1.97833 0.00182 0.00000 0.04856 0.04871 2.02703 D1 3.02909 0.00104 0.00000 -0.00980 -0.00987 3.01922 D2 -0.37483 0.00033 0.00000 -0.03231 -0.03254 -0.40736 D3 0.21359 0.00064 0.00000 -0.01058 -0.01050 0.20309 D4 3.09286 -0.00007 0.00000 -0.03309 -0.03317 3.05969 D5 -1.58374 -0.00006 0.00000 -0.04304 -0.04314 -1.62688 D6 1.29553 -0.00077 0.00000 -0.06555 -0.06581 1.22972 D7 1.98453 0.00044 0.00000 0.00817 0.00877 1.99330 D8 -0.21569 0.00191 0.00000 0.06976 0.06805 -0.14764 D9 -2.23229 0.00147 0.00000 0.03853 0.03887 -2.19342 D10 -2.26059 -0.00009 0.00000 -0.00416 -0.00349 -2.26408 D11 1.82237 0.00137 0.00000 0.05743 0.05579 1.87816 D12 -0.19423 0.00094 0.00000 0.02621 0.02662 -0.16761 D13 -0.10218 0.00013 0.00000 0.00745 0.00827 -0.09390 D14 -2.30240 0.00159 0.00000 0.06904 0.06755 -2.23485 D15 1.96419 0.00116 0.00000 0.03781 0.03838 2.00256 D16 0.34505 0.00383 0.00000 0.09037 0.09023 0.43528 D17 3.04043 0.00344 0.00000 0.07150 0.07163 3.11206 D18 -1.25721 0.00161 0.00000 0.06371 0.06377 -1.19344 D19 -3.05959 0.00320 0.00000 0.06921 0.06904 -2.99055 D20 -0.36421 0.00280 0.00000 0.05034 0.05044 -0.31377 D21 1.62134 0.00098 0.00000 0.04255 0.04258 1.66392 D22 2.04673 -0.00039 0.00000 -0.00543 -0.00513 2.04161 D23 -2.20759 -0.00050 0.00000 -0.01004 -0.00961 -2.21720 D24 -0.05076 -0.00026 0.00000 -0.00308 -0.00295 -0.05371 D25 -0.02537 -0.00011 0.00000 -0.00465 -0.00472 -0.03008 D26 2.00350 -0.00021 0.00000 -0.00926 -0.00920 1.99430 D27 -2.12285 0.00003 0.00000 -0.00230 -0.00254 -2.12540 D28 -2.03655 -0.00028 0.00000 -0.00322 -0.00326 -2.03981 D29 -0.00769 -0.00039 0.00000 -0.00783 -0.00774 -0.01543 D30 2.14915 -0.00014 0.00000 -0.00087 -0.00108 2.14806 D31 -1.52824 -0.00117 0.00000 -0.03356 -0.03380 -1.56204 D32 1.31759 -0.00183 0.00000 -0.05152 -0.05151 1.26608 D33 3.11092 -0.00302 0.00000 -0.05934 -0.05944 3.05148 D34 -0.32643 -0.00368 0.00000 -0.07729 -0.07715 -0.40358 D35 0.38714 -0.00206 0.00000 -0.03591 -0.03591 0.35123 D36 -3.05021 -0.00272 0.00000 -0.05387 -0.05362 -3.10383 D37 -1.23797 0.00307 0.00000 0.06811 0.06754 -1.17043 D38 0.71665 -0.00848 0.00000 -0.11472 -0.11467 0.60198 D39 -2.97287 -0.00038 0.00000 0.01257 0.01223 -2.96064 D40 1.60829 0.00243 0.00000 0.04911 0.04871 1.65700 D41 -2.72028 -0.00912 0.00000 -0.13372 -0.13350 -2.85378 D42 -0.12662 -0.00102 0.00000 -0.00644 -0.00659 -0.13321 Item Value Threshold Converged? Maximum Force 0.012755 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.258047 0.001800 NO RMS Displacement 0.056250 0.001200 NO Predicted change in Energy=-9.955273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693432 -2.735151 0.148200 2 1 0 -0.092366 -2.832770 0.873440 3 1 0 1.043563 -3.647749 -0.291318 4 6 0 1.419238 -1.583627 0.099915 5 1 0 2.273875 -1.548110 -0.553332 6 6 0 0.921216 -0.380700 0.586082 7 1 0 0.163206 -0.405401 1.344961 8 1 0 1.518929 0.509550 0.563358 9 6 0 -0.700695 0.111226 -0.822172 10 1 0 -1.406722 0.037310 -0.016539 11 1 0 -0.425086 1.107798 -1.107329 12 6 0 -0.589386 -0.929284 -1.732206 13 1 0 0.071819 -0.764934 -2.567498 14 6 0 -0.951678 -2.222859 -1.485292 15 1 0 -1.791744 -2.454986 -0.859297 16 1 0 -0.668574 -2.975824 -2.194484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073769 0.000000 3 H 1.071729 1.819667 0.000000 4 C 1.362032 2.107995 2.134197 0.000000 5 H 2.097382 3.047150 2.447612 1.076289 0.000000 6 C 2.405632 2.668814 3.385027 1.389754 2.119150 7 H 2.672286 2.485913 3.737012 2.125082 3.060102 8 H 3.373705 3.723375 4.270782 2.146184 2.459859 9 C 3.314675 3.451417 4.177815 2.866511 3.416686 10 H 3.482000 3.279779 4.433854 3.259915 4.043328 11 H 4.194722 4.422920 5.043613 3.478899 3.826899 12 C 2.905632 3.264916 3.483207 2.796319 3.157681 13 H 3.412209 4.017829 3.799461 3.098529 3.085333 14 C 2.374263 2.583414 2.727063 2.922797 3.424622 15 H 2.696227 2.456213 3.127978 3.462623 4.176757 16 H 2.720505 3.124842 2.646684 3.400211 3.659201 6 7 8 9 10 6 C 0.000000 7 H 1.072887 0.000000 8 H 1.072531 1.812739 0.000000 9 C 2.203581 2.389497 2.646713 0.000000 10 H 2.440734 2.124700 3.019722 1.073770 0.000000 11 H 2.625985 2.941018 2.632164 1.072582 1.816419 12 C 2.820872 3.210888 3.432906 1.386799 2.132101 13 H 3.288491 3.930006 3.677049 2.100142 3.055662 14 C 3.345426 3.543509 4.215083 2.439400 2.733618 15 H 3.708360 3.589064 4.666152 2.788765 2.658951 16 H 4.122335 4.452707 4.953654 3.378483 3.790419 11 12 13 14 15 11 H 0.000000 12 C 2.137093 0.000000 13 H 2.426135 1.077922 0.000000 14 C 3.393145 1.365855 2.084289 0.000000 15 H 3.823965 2.129648 3.040903 1.073062 0.000000 16 H 4.232866 2.099594 2.361219 1.072406 1.820853 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 1.152417 1.217741 -0.231252 2 1 0 1.088046 1.219190 -1.303089 3 1 0 1.297984 2.173024 0.232266 4 6 0 1.408987 0.050126 0.421419 5 1 0 1.583309 0.088427 1.482806 6 6 0 1.128982 -1.186334 -0.147951 7 1 0 1.092137 -1.265239 -1.217298 8 1 0 1.363369 -2.094991 0.371403 9 6 0 -1.073184 -1.238515 -0.207166 10 1 0 -1.031583 -1.283520 -1.279186 11 1 0 -1.266444 -2.169617 0.288950 12 6 0 -1.385885 -0.039639 0.415832 13 1 0 -1.497801 -0.072883 1.487413 14 6 0 -1.220101 1.195610 -0.142946 15 1 0 -1.362103 1.353459 -1.194793 16 1 0 -1.334207 2.058214 0.483911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029269 3.5091990 2.2763331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9862672529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.001383 0.002013 -0.017176 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724374. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598995050 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001399014 0.003351590 0.000284775 2 1 -0.000910188 -0.001039874 -0.001355370 3 1 0.001310420 0.000344548 -0.000049769 4 6 0.001411492 -0.007492578 0.000224138 5 1 0.000525148 0.000131123 0.001319451 6 6 -0.019863438 0.008874703 -0.012457594 7 1 0.005505233 -0.001131173 0.005660684 8 1 0.000452264 -0.000078047 -0.000763699 9 6 0.015540636 -0.003000630 0.017344955 10 1 -0.004947768 0.001691086 -0.004250286 11 1 -0.000298296 0.000246419 -0.000280393 12 6 -0.000344194 -0.006920493 -0.006204999 13 1 0.000164228 0.000486779 0.000970866 14 6 0.000718065 0.007930585 -0.007396788 15 1 0.005427908 -0.001469227 0.007256498 16 1 -0.003292497 -0.001924811 -0.000302468 ------------------------------------------------------------------- Cartesian Forces: Max 0.019863438 RMS 0.005905078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013425852 RMS 0.002445242 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09536 0.00651 0.01402 0.01977 0.02072 Eigenvalues --- 0.02383 0.03901 0.04469 0.05222 0.05482 Eigenvalues --- 0.05956 0.06305 0.06594 0.06887 0.06962 Eigenvalues --- 0.07873 0.08180 0.08352 0.08566 0.08956 Eigenvalues --- 0.09874 0.12661 0.15071 0.15359 0.15566 Eigenvalues --- 0.18743 0.19621 0.27368 0.36025 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36059 0.36063 Eigenvalues --- 0.36242 0.36372 0.36897 0.39520 0.41759 Eigenvalues --- 0.45329 0.502581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 D4 1 0.65414 -0.52019 -0.14199 -0.13492 -0.11906 A12 A25 R6 D16 D39 1 0.11476 -0.11463 0.11154 0.10980 0.10768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00133 -0.00176 0.01195 -0.09536 2 R2 0.00143 -0.00087 0.00206 0.00651 3 R3 0.04620 -0.14199 0.01075 0.01402 4 R4 -0.49709 0.65414 0.00576 0.01977 5 R5 -0.00017 -0.01516 -0.00726 0.02072 6 R6 -0.07173 0.11154 -0.00574 0.02383 7 R7 -0.00484 -0.00247 -0.00013 0.03901 8 R8 -0.00547 0.00045 -0.00333 0.04469 9 R9 0.44078 -0.52019 -0.00086 0.05222 10 R10 -0.00459 -0.00172 0.00076 0.05482 11 R11 -0.00545 0.00025 -0.00056 0.05956 12 R12 -0.05247 0.09624 0.00013 0.06305 13 R13 0.00027 -0.01528 0.00022 0.06594 14 R14 0.04013 -0.13492 0.00079 0.06887 15 R15 0.00126 0.00656 0.00119 0.06962 16 R16 0.00150 0.00631 0.00079 0.07873 17 A1 -0.00951 -0.00027 -0.00052 0.08180 18 A2 0.00631 0.01700 -0.00128 0.08352 19 A3 -0.04753 -0.09353 0.00023 0.08566 20 A4 -0.03166 0.03818 -0.00134 0.08956 21 A5 0.02084 0.02194 0.00192 0.09874 22 A6 0.13176 -0.10500 -0.00354 0.12661 23 A7 -0.01478 0.00373 -0.00227 0.15071 24 A8 0.00134 0.02026 -0.00039 0.15359 25 A9 0.00368 -0.02576 0.00141 0.15566 26 A10 0.01359 -0.03557 -0.00225 0.18743 27 A11 0.04050 -0.02938 0.00294 0.19621 28 A12 -0.03943 0.11476 -0.00748 0.27368 29 A13 0.01226 -0.00621 -0.00015 0.36025 30 A14 -0.07053 0.08284 -0.00008 0.36030 31 A15 -0.04196 -0.03893 0.00011 0.36032 32 A16 -0.08301 0.09709 -0.00001 0.36036 33 A17 -0.04686 -0.04486 0.00009 0.36058 34 A18 -0.01515 0.08997 0.00011 0.36059 35 A19 0.01572 -0.00496 0.00035 0.36063 36 A20 0.01840 -0.04121 0.00058 0.36242 37 A21 0.02649 -0.01485 0.00005 0.36372 38 A22 -0.01280 -0.03878 0.00107 0.36897 39 A23 -0.01770 0.02584 0.00189 0.39520 40 A24 -0.00240 0.00742 -0.00070 0.41759 41 A25 0.16524 -0.11463 0.00506 0.45329 42 A26 0.03118 0.00756 0.00093 0.50258 43 A27 -0.04271 -0.02425 0.000001000.00000 44 A28 0.06291 0.04420 0.000001000.00000 45 A29 0.05840 0.03850 0.000001000.00000 46 A30 -0.18834 -0.02859 0.000001000.00000 47 D1 -0.02585 0.09130 0.000001000.00000 48 D2 -0.06476 0.07985 0.000001000.00000 49 D3 0.10202 -0.10761 0.000001000.00000 50 D4 0.06312 -0.11906 0.000001000.00000 51 D5 -0.00414 -0.07469 0.000001000.00000 52 D6 -0.04305 -0.08614 0.000001000.00000 53 D7 -0.01263 0.01910 0.000001000.00000 54 D8 -0.11898 -0.00459 0.000001000.00000 55 D9 0.07484 0.02732 0.000001000.00000 56 D10 -0.02773 0.00726 0.000001000.00000 57 D11 -0.13408 -0.01643 0.000001000.00000 58 D12 0.05974 0.01548 0.000001000.00000 59 D13 -0.01953 0.02539 0.000001000.00000 60 D14 -0.12588 0.00170 0.000001000.00000 61 D15 0.06795 0.03361 0.000001000.00000 62 D16 0.04367 0.10980 0.000001000.00000 63 D17 0.20696 -0.06369 0.000001000.00000 64 D18 0.14486 -0.04226 0.000001000.00000 65 D19 0.00199 0.10295 0.000001000.00000 66 D20 0.16528 -0.07053 0.000001000.00000 67 D21 0.10318 -0.04910 0.000001000.00000 68 D22 -0.00966 -0.00928 0.000001000.00000 69 D23 -0.01467 0.00219 0.000001000.00000 70 D24 -0.00866 0.00240 0.000001000.00000 71 D25 -0.00445 0.00070 0.000001000.00000 72 D26 -0.00945 0.01217 0.000001000.00000 73 D27 -0.00344 0.01238 0.000001000.00000 74 D28 -0.00089 -0.00904 0.000001000.00000 75 D29 -0.00590 0.00243 0.000001000.00000 76 D30 0.00011 0.00264 0.000001000.00000 77 D31 -0.06560 0.08328 0.000001000.00000 78 D32 -0.18978 0.06278 0.000001000.00000 79 D33 0.03641 -0.07363 0.000001000.00000 80 D34 -0.08777 -0.09413 0.000001000.00000 81 D35 -0.12255 0.08374 0.000001000.00000 82 D36 -0.24674 0.06323 0.000001000.00000 83 D37 0.11168 0.02256 0.000001000.00000 84 D38 0.27339 -0.03057 0.000001000.00000 85 D39 0.04890 0.10768 0.000001000.00000 86 D40 -0.01446 -0.00543 0.000001000.00000 87 D41 0.14725 -0.05856 0.000001000.00000 88 D42 -0.07724 0.07970 0.000001000.00000 RFO step: Lambda0=1.475822237D-03 Lambda=-9.76165625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04721524 RMS(Int)= 0.00339554 Iteration 2 RMS(Cart)= 0.00457970 RMS(Int)= 0.00041369 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00041368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00015 0.00000 -0.00031 -0.00031 2.02882 R2 2.02528 0.00016 0.00000 0.00096 0.00096 2.02623 R3 2.57387 -0.00315 0.00000 0.00717 0.00699 2.58086 R4 4.48671 -0.00122 0.00000 -0.22745 -0.22738 4.25933 R5 2.03389 -0.00038 0.00000 0.00135 0.00135 2.03524 R6 2.62625 0.00514 0.00000 0.00038 0.00013 2.62639 R7 2.02746 0.00014 0.00000 0.00065 0.00065 2.02811 R8 2.02679 0.00020 0.00000 0.00058 0.00058 2.02737 R9 4.16416 -0.01343 0.00000 -0.10230 -0.10238 4.06178 R10 2.02913 -0.00005 0.00000 -0.00028 -0.00028 2.02885 R11 2.02689 0.00023 0.00000 0.00057 0.00057 2.02746 R12 2.62067 0.00495 0.00000 0.00312 0.00333 2.62400 R13 2.03698 -0.00058 0.00000 0.00084 0.00084 2.03782 R14 2.58109 -0.00427 0.00000 0.00596 0.00618 2.58727 R15 2.02779 0.00030 0.00000 -0.00111 -0.00111 2.02668 R16 2.02655 0.00068 0.00000 -0.00125 -0.00125 2.02531 A1 2.02490 -0.00009 0.00000 -0.00493 -0.00516 2.01974 A2 2.08378 0.00033 0.00000 0.00107 0.00087 2.08464 A3 1.54803 -0.00045 0.00000 -0.00969 -0.00977 1.53826 A4 2.13091 -0.00005 0.00000 -0.01265 -0.01380 2.11711 A5 1.69910 0.00087 0.00000 0.01834 0.01852 1.71761 A6 1.73394 -0.00100 0.00000 0.04218 0.04228 1.77622 A7 2.06299 0.00050 0.00000 -0.00004 -0.00018 2.06280 A8 2.12754 -0.00101 0.00000 -0.00643 -0.00644 2.12111 A9 2.05818 0.00045 0.00000 -0.00007 -0.00026 2.05791 A10 2.07224 -0.00144 0.00000 -0.00248 -0.00295 2.06929 A11 2.10754 -0.00024 0.00000 -0.01075 -0.01094 2.09661 A12 1.80640 0.00045 0.00000 0.00415 0.00384 1.81023 A13 2.01289 -0.00033 0.00000 -0.00623 -0.00660 2.00629 A14 1.50791 0.00493 0.00000 0.04563 0.04569 1.55360 A15 1.78375 -0.00070 0.00000 -0.00325 -0.00311 1.78064 A16 1.55990 0.00291 0.00000 0.02130 0.02135 1.58125 A17 1.76012 -0.00043 0.00000 0.00126 0.00108 1.76120 A18 1.76481 0.00220 0.00000 0.02763 0.02802 1.79283 A19 2.01793 -0.00024 0.00000 -0.00698 -0.00729 2.01064 A20 2.08687 -0.00093 0.00000 -0.00691 -0.00776 2.07912 A21 2.09675 -0.00081 0.00000 -0.00769 -0.00803 2.08872 A22 2.03012 0.00103 0.00000 0.01076 0.01068 2.04080 A23 2.17812 -0.00216 0.00000 -0.02428 -0.02419 2.15394 A24 2.03442 0.00102 0.00000 0.01010 0.01005 2.04447 A25 1.71624 0.00021 0.00000 0.03912 0.03900 1.75524 A26 1.66534 -0.00601 0.00000 -0.12212 -0.12250 1.54285 A27 1.69166 0.00176 0.00000 0.04680 0.04560 1.73726 A28 2.11530 0.00163 0.00000 -0.02146 -0.02159 2.09370 A29 2.06621 0.00054 0.00000 0.01283 0.01099 2.07720 A30 2.02703 -0.00050 0.00000 0.02362 0.02470 2.05173 D1 3.01922 0.00106 0.00000 -0.02809 -0.02806 2.99116 D2 -0.40736 0.00091 0.00000 -0.05447 -0.05450 -0.46187 D3 0.20309 0.00039 0.00000 0.03258 0.03235 0.23544 D4 3.05969 0.00023 0.00000 0.00619 0.00591 3.06560 D5 -1.62688 0.00003 0.00000 -0.01489 -0.01482 -1.64171 D6 1.22972 -0.00013 0.00000 -0.04127 -0.04127 1.18845 D7 1.99330 0.00069 0.00000 0.01585 0.01520 2.00850 D8 -0.14764 0.00038 0.00000 0.05858 0.05828 -0.08936 D9 -2.19342 0.00172 0.00000 0.04918 0.05010 -2.14332 D10 -2.26408 0.00058 0.00000 0.01028 0.00929 -2.25479 D11 1.87816 0.00027 0.00000 0.05301 0.05237 1.93054 D12 -0.16761 0.00160 0.00000 0.04361 0.04419 -0.12342 D13 -0.09390 0.00051 0.00000 0.01363 0.01312 -0.08078 D14 -2.23485 0.00020 0.00000 0.05636 0.05620 -2.17865 D15 2.00256 0.00153 0.00000 0.04696 0.04802 2.05058 D16 0.43528 0.00493 0.00000 0.10900 0.10891 0.54418 D17 3.11206 -0.00003 0.00000 0.06043 0.06057 -3.11055 D18 -1.19344 -0.00071 0.00000 0.05385 0.05385 -1.13959 D19 -2.99055 0.00478 0.00000 0.08270 0.08255 -2.90800 D20 -0.31377 -0.00018 0.00000 0.03413 0.03422 -0.27955 D21 1.66392 -0.00086 0.00000 0.02754 0.02750 1.69141 D22 2.04161 -0.00037 0.00000 0.00012 0.00052 2.04213 D23 -2.21720 -0.00005 0.00000 -0.00247 -0.00227 -2.21947 D24 -0.05371 -0.00028 0.00000 -0.00029 -0.00011 -0.05382 D25 -0.03008 -0.00010 0.00000 -0.00848 -0.00840 -0.03848 D26 1.99430 0.00023 0.00000 -0.01108 -0.01120 1.98310 D27 -2.12540 -0.00001 0.00000 -0.00890 -0.00903 -2.13443 D28 -2.03981 -0.00077 0.00000 -0.01155 -0.01144 -2.05125 D29 -0.01543 -0.00044 0.00000 -0.01415 -0.01423 -0.02966 D30 2.14806 -0.00068 0.00000 -0.01196 -0.01207 2.13599 D31 -1.56204 -0.00010 0.00000 -0.04952 -0.04944 -1.61148 D32 1.26608 -0.00028 0.00000 -0.06005 -0.05980 1.20628 D33 3.05148 -0.00459 0.00000 -0.08913 -0.08906 2.96242 D34 -0.40358 -0.00477 0.00000 -0.09966 -0.09942 -0.50301 D35 0.35123 0.00054 0.00000 -0.03220 -0.03227 0.31896 D36 -3.10383 0.00036 0.00000 -0.04273 -0.04263 3.13673 D37 -1.17043 0.00135 0.00000 0.04793 0.04776 -1.12267 D38 0.60198 -0.00529 0.00000 -0.07921 -0.07905 0.52292 D39 -2.96064 -0.00097 0.00000 -0.03316 -0.03356 -2.99420 D40 1.65700 0.00117 0.00000 0.03746 0.03746 1.69447 D41 -2.85378 -0.00547 0.00000 -0.08967 -0.08935 -2.94313 D42 -0.13321 -0.00115 0.00000 -0.04363 -0.04386 -0.17707 Item Value Threshold Converged? Maximum Force 0.013426 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.244485 0.001800 NO RMS Displacement 0.049499 0.001200 NO Predicted change in Energy=-4.684645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646888 -2.720379 0.096705 2 1 0 -0.151010 -2.831196 0.806426 3 1 0 1.018116 -3.630377 -0.331998 4 6 0 1.400453 -1.581404 0.106255 5 1 0 2.280019 -1.548076 -0.514380 6 6 0 0.892089 -0.377515 0.579363 7 1 0 0.160437 -0.402513 1.364148 8 1 0 1.494269 0.509899 0.550112 9 6 0 -0.673517 0.097641 -0.814566 10 1 0 -1.405751 0.030787 -0.032246 11 1 0 -0.397397 1.094936 -1.097836 12 6 0 -0.579720 -0.931354 -1.742182 13 1 0 0.042200 -0.755518 -2.605415 14 6 0 -0.906078 -2.231134 -1.461880 15 1 0 -1.662368 -2.448248 -0.733124 16 1 0 -0.679603 -2.991060 -2.182895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073604 0.000000 3 H 1.072237 1.817018 0.000000 4 C 1.365730 2.111696 2.129916 0.000000 5 H 2.101152 3.049726 2.441647 1.077003 0.000000 6 C 2.404599 2.675848 3.380470 1.389825 2.119632 7 H 2.686177 2.511285 3.745881 2.123609 3.055128 8 H 3.370213 3.733036 4.259897 2.139943 2.446591 9 C 3.242703 3.388026 4.122210 2.822846 3.394389 10 H 3.434949 3.235536 4.401035 3.239310 4.038585 11 H 4.132081 4.370519 4.991870 3.441642 3.807163 12 C 2.843709 3.207584 3.438957 2.785744 3.172689 13 H 3.395258 3.998303 3.792842 3.143262 3.163607 14 C 2.253941 2.464835 2.633825 2.863788 3.393455 15 H 2.468873 2.191134 2.956912 3.291938 4.049762 16 H 2.651306 3.039902 2.591678 3.399114 3.691275 6 7 8 9 10 6 C 0.000000 7 H 1.073231 0.000000 8 H 1.072838 1.809491 0.000000 9 C 2.149403 2.385882 2.594533 0.000000 10 H 2.412643 2.142572 2.996466 1.073621 0.000000 11 H 2.577573 2.935115 2.576122 1.072884 1.812367 12 C 2.804021 3.236787 3.410756 1.388561 2.128831 13 H 3.317832 3.986981 3.696909 2.108855 3.055492 14 C 3.291805 3.530969 4.162096 2.428229 2.722097 15 H 3.540595 3.450537 4.512393 2.732401 2.588957 16 H 4.114718 4.470767 4.944873 3.378230 3.779437 11 12 13 14 15 11 H 0.000000 12 C 2.134075 0.000000 13 H 2.426977 1.078366 0.000000 14 C 3.384379 1.369126 2.093882 0.000000 15 H 3.779857 2.119267 3.045711 1.072473 0.000000 16 H 4.237022 2.108695 2.386875 1.071747 1.833659 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 1.055098 1.244159 -0.217747 2 1 0 0.986864 1.257083 -1.289103 3 1 0 1.191803 2.198571 0.251403 4 6 0 1.395624 0.085087 0.419288 5 1 0 1.596326 0.125703 1.476645 6 6 0 1.138723 -1.157940 -0.146839 7 1 0 1.153291 -1.247621 -1.216218 8 1 0 1.389904 -2.054589 0.385992 9 6 0 -1.007572 -1.257911 -0.204784 10 1 0 -0.987616 -1.306114 -1.277136 11 1 0 -1.180744 -2.193262 0.291412 12 6 0 -1.385652 -0.072445 0.411518 13 1 0 -1.558592 -0.108597 1.475313 14 6 0 -1.196302 1.162326 -0.148832 15 1 0 -1.202976 1.273136 -1.215544 16 1 0 -1.387771 2.036034 0.441605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278116 3.6589148 2.3407795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8215461626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000827 0.003444 -0.013418 Ang= 1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602631273 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004118747 0.000728013 0.002707043 2 1 0.000805773 -0.000813298 0.000056253 3 1 0.000911581 -0.000195673 0.000351180 4 6 0.001934036 -0.006443601 0.001051191 5 1 -0.000852739 0.000088990 0.000324352 6 6 -0.014757480 0.006941467 -0.009810401 7 1 0.003372952 -0.000538605 0.003601739 8 1 0.000850252 -0.000024780 0.000268671 9 6 0.012740830 -0.002196997 0.012797736 10 1 -0.003521764 0.001267772 -0.002889164 11 1 -0.000823835 0.000555045 -0.000386395 12 6 -0.002514747 -0.005633335 -0.006089952 13 1 -0.000385475 0.000073956 0.001328457 14 6 0.001414855 0.010754274 -0.003086822 15 1 0.000243128 -0.002095960 -0.000748544 16 1 -0.003536113 -0.002467267 0.000524656 ------------------------------------------------------------------- Cartesian Forces: Max 0.014757480 RMS 0.004664897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009165854 RMS 0.001780108 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08627 0.00639 0.01403 0.02033 0.02314 Eigenvalues --- 0.02471 0.04005 0.04627 0.05248 0.05571 Eigenvalues --- 0.06132 0.06421 0.06502 0.06939 0.07115 Eigenvalues --- 0.07933 0.08288 0.08425 0.08610 0.09212 Eigenvalues --- 0.09897 0.12617 0.15237 0.15404 0.15556 Eigenvalues --- 0.18916 0.19762 0.27220 0.36027 0.36030 Eigenvalues --- 0.36033 0.36036 0.36058 0.36059 0.36066 Eigenvalues --- 0.36243 0.36373 0.36897 0.39455 0.41695 Eigenvalues --- 0.45313 0.501431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 R3 D19 1 0.57475 -0.57328 0.15504 -0.13955 0.13719 D34 R14 D4 A12 D6 1 -0.13180 -0.13176 -0.12467 0.11839 -0.11083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00141 -0.00130 0.01358 -0.08627 2 R2 0.00172 -0.00091 0.00097 0.00639 3 R3 0.04671 -0.13955 0.00238 0.01403 4 R4 -0.51601 0.57475 0.00053 0.02033 5 R5 0.00002 -0.01372 -0.00044 0.02314 6 R6 -0.07307 0.10955 -0.00305 0.02471 7 R7 -0.00451 -0.00276 0.00029 0.04005 8 R8 -0.00514 0.00012 -0.00007 0.04627 9 R9 0.42243 -0.57328 -0.00025 0.05248 10 R10 -0.00441 -0.00218 0.00151 0.05571 11 R11 -0.00512 -0.00007 0.00077 0.06132 12 R12 -0.04837 0.09702 -0.00157 0.06421 13 R13 0.00036 -0.01355 -0.00014 0.06502 14 R14 0.04278 -0.13176 0.00123 0.06939 15 R15 0.00126 0.00627 -0.00256 0.07115 16 R16 0.00147 0.00472 -0.00056 0.07933 17 A1 -0.01082 0.00078 0.00014 0.08288 18 A2 0.00638 0.02368 -0.00232 0.08425 19 A3 -0.04274 -0.10714 0.00040 0.08610 20 A4 -0.03992 0.03693 0.00030 0.09212 21 A5 0.02352 0.02575 0.00214 0.09897 22 A6 0.13302 -0.08662 -0.00221 0.12617 23 A7 -0.01583 0.00409 -0.00011 0.15237 24 A8 0.00274 0.01757 0.00067 0.15404 25 A9 0.00249 -0.02668 0.00185 0.15556 26 A10 0.01633 -0.03983 -0.00179 0.18916 27 A11 0.03959 -0.03622 -0.00080 0.19762 28 A12 -0.04507 0.11839 -0.00372 0.27220 29 A13 0.01390 -0.01121 -0.00055 0.36027 30 A14 -0.05838 0.09781 0.00009 0.36030 31 A15 -0.04030 -0.03899 0.00048 0.36033 32 A16 -0.07757 0.10363 -0.00004 0.36036 33 A17 -0.04693 -0.04527 0.00002 0.36058 34 A18 -0.01008 0.10366 0.00021 0.36059 35 A19 0.01741 -0.01053 0.00083 0.36066 36 A20 0.01897 -0.04844 0.00013 0.36243 37 A21 0.02685 -0.01939 0.00022 0.36373 38 A22 -0.01419 -0.03551 -0.00032 0.36897 39 A23 -0.01965 0.01722 0.00215 0.39455 40 A24 -0.00078 0.01126 0.00011 0.41695 41 A25 0.16300 -0.10151 0.00456 0.45313 42 A26 0.02739 -0.04976 -0.00083 0.50143 43 A27 -0.03445 -0.01028 0.000001000.00000 44 A28 0.07481 0.02662 0.000001000.00000 45 A29 0.05854 0.04709 0.000001000.00000 46 A30 -0.19654 -0.01474 0.000001000.00000 47 D1 -0.02825 0.08280 0.000001000.00000 48 D2 -0.06674 0.05964 0.000001000.00000 49 D3 0.10700 -0.10151 0.000001000.00000 50 D4 0.06851 -0.12467 0.000001000.00000 51 D5 0.00063 -0.08767 0.000001000.00000 52 D6 -0.03787 -0.11083 0.000001000.00000 53 D7 -0.01497 0.02986 0.000001000.00000 54 D8 -0.10917 0.02037 0.000001000.00000 55 D9 0.08758 0.04463 0.000001000.00000 56 D10 -0.03143 0.01564 0.000001000.00000 57 D11 -0.12563 0.00616 0.000001000.00000 58 D12 0.07112 0.03042 0.000001000.00000 59 D13 -0.02287 0.03636 0.000001000.00000 60 D14 -0.11707 0.02687 0.000001000.00000 61 D15 0.07968 0.05113 0.000001000.00000 62 D16 0.05309 0.15504 0.000001000.00000 63 D17 0.20663 -0.03525 0.000001000.00000 64 D18 0.14286 -0.01620 0.000001000.00000 65 D19 0.01157 0.13719 0.000001000.00000 66 D20 0.16510 -0.05310 0.000001000.00000 67 D21 0.10133 -0.03405 0.000001000.00000 68 D22 -0.00952 -0.00371 0.000001000.00000 69 D23 -0.01362 0.00348 0.000001000.00000 70 D24 -0.00701 0.00395 0.000001000.00000 71 D25 -0.00541 -0.00268 0.000001000.00000 72 D26 -0.00951 0.00450 0.000001000.00000 73 D27 -0.00290 0.00498 0.000001000.00000 74 D28 -0.00309 -0.01025 0.000001000.00000 75 D29 -0.00719 -0.00306 0.000001000.00000 76 D30 -0.00058 -0.00258 0.000001000.00000 77 D31 -0.06712 0.06147 0.000001000.00000 78 D32 -0.19093 0.03775 0.000001000.00000 79 D33 0.02498 -0.10808 0.000001000.00000 80 D34 -0.09884 -0.13180 0.000001000.00000 81 D35 -0.11997 0.06850 0.000001000.00000 82 D36 -0.24378 0.04478 0.000001000.00000 83 D37 0.11714 0.04201 0.000001000.00000 84 D38 0.26310 -0.07052 0.000001000.00000 85 D39 0.03292 0.10188 0.000001000.00000 86 D40 -0.00923 0.01023 0.000001000.00000 87 D41 0.13674 -0.10230 0.000001000.00000 88 D42 -0.09344 0.07010 0.000001000.00000 RFO step: Lambda0=2.085975502D-03 Lambda=-1.38075158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02465487 RMS(Int)= 0.00063693 Iteration 2 RMS(Cart)= 0.00056412 RMS(Int)= 0.00036277 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00036277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00048 0.00000 -0.00163 -0.00163 2.02719 R2 2.02623 0.00034 0.00000 0.00142 0.00142 2.02766 R3 2.58086 -0.00279 0.00000 0.02278 0.02270 2.60355 R4 4.25933 0.00567 0.00000 -0.17026 -0.17026 4.08907 R5 2.03524 -0.00088 0.00000 -0.00012 -0.00012 2.03512 R6 2.62639 0.00495 0.00000 -0.01181 -0.01191 2.61448 R7 2.02811 0.00035 0.00000 0.00203 0.00203 2.03015 R8 2.02737 0.00045 0.00000 0.00166 0.00166 2.02903 R9 4.06178 -0.00917 0.00000 0.04059 0.04058 4.10237 R10 2.02885 0.00022 0.00000 0.00131 0.00131 2.03016 R11 2.02746 0.00041 0.00000 0.00159 0.00159 2.02904 R12 2.62400 0.00376 0.00000 -0.01245 -0.01235 2.61165 R13 2.03782 -0.00127 0.00000 -0.00149 -0.00149 2.03633 R14 2.58727 -0.00412 0.00000 0.01890 0.01899 2.60626 R15 2.02668 -0.00026 0.00000 -0.00146 -0.00146 2.02522 R16 2.02531 0.00065 0.00000 0.00208 0.00208 2.02738 A1 2.01974 -0.00021 0.00000 -0.00841 -0.01003 2.00971 A2 2.08464 -0.00022 0.00000 -0.00818 -0.00979 2.07485 A3 1.53826 0.00102 0.00000 0.04749 0.04760 1.58586 A4 2.11711 0.00033 0.00000 -0.01543 -0.01638 2.10074 A5 1.71761 0.00151 0.00000 0.02009 0.02033 1.73795 A6 1.77622 -0.00216 0.00000 0.01983 0.01983 1.79605 A7 2.06280 0.00004 0.00000 -0.00724 -0.00727 2.05553 A8 2.12111 -0.00009 0.00000 0.00035 -0.00008 2.12103 A9 2.05791 -0.00007 0.00000 -0.00182 -0.00183 2.05608 A10 2.06929 -0.00100 0.00000 0.00827 0.00836 2.07765 A11 2.09661 -0.00041 0.00000 -0.00721 -0.00727 2.08933 A12 1.81023 0.00093 0.00000 -0.01643 -0.01652 1.79372 A13 2.00629 -0.00031 0.00000 -0.00264 -0.00267 2.00361 A14 1.55360 0.00343 0.00000 0.02453 0.02452 1.57812 A15 1.78064 -0.00076 0.00000 -0.00175 -0.00184 1.77880 A16 1.58125 0.00261 0.00000 0.01172 0.01157 1.59282 A17 1.76120 -0.00031 0.00000 0.00917 0.00910 1.77030 A18 1.79283 0.00133 0.00000 -0.00585 -0.00556 1.78727 A19 2.01064 -0.00033 0.00000 -0.00555 -0.00563 2.00501 A20 2.07912 -0.00087 0.00000 -0.00090 -0.00088 2.07824 A21 2.08872 -0.00053 0.00000 -0.00059 -0.00068 2.08804 A22 2.04080 0.00022 0.00000 0.01137 0.01123 2.05203 A23 2.15394 -0.00089 0.00000 -0.01905 -0.01875 2.13518 A24 2.04447 0.00054 0.00000 0.00499 0.00480 2.04927 A25 1.75524 -0.00007 0.00000 0.03607 0.03598 1.79122 A26 1.54285 -0.00022 0.00000 0.01008 0.01038 1.55323 A27 1.73726 0.00069 0.00000 0.02561 0.02514 1.76240 A28 2.09370 0.00104 0.00000 -0.01215 -0.01295 2.08075 A29 2.07720 0.00078 0.00000 0.00429 0.00281 2.08002 A30 2.05173 -0.00202 0.00000 -0.01958 -0.02029 2.03144 D1 2.99116 0.00001 0.00000 -0.04148 -0.04112 2.95004 D2 -0.46187 -0.00040 0.00000 -0.07372 -0.07332 -0.53519 D3 0.23544 0.00037 0.00000 0.05639 0.05603 0.29147 D4 3.06560 -0.00004 0.00000 0.02415 0.02382 3.08943 D5 -1.64171 -0.00011 0.00000 0.02386 0.02389 -1.61781 D6 1.18845 -0.00053 0.00000 -0.00839 -0.00831 1.18015 D7 2.00850 0.00045 0.00000 0.02830 0.02825 2.03675 D8 -0.08936 -0.00056 0.00000 0.03592 0.03589 -0.05347 D9 -2.14332 0.00148 0.00000 0.05259 0.05287 -2.09045 D10 -2.25479 0.00043 0.00000 0.02754 0.02758 -2.22721 D11 1.93054 -0.00058 0.00000 0.03517 0.03522 1.96575 D12 -0.12342 0.00147 0.00000 0.05184 0.05220 -0.07122 D13 -0.08078 0.00063 0.00000 0.02455 0.02428 -0.05650 D14 -2.17865 -0.00039 0.00000 0.03218 0.03193 -2.14672 D15 2.05058 0.00166 0.00000 0.04885 0.04891 2.09949 D16 0.54418 0.00303 0.00000 0.03086 0.03089 0.57508 D17 -3.11055 -0.00076 0.00000 0.02679 0.02678 -3.08377 D18 -1.13959 -0.00125 0.00000 0.00884 0.00901 -1.13058 D19 -2.90800 0.00263 0.00000 -0.00223 -0.00225 -2.91025 D20 -0.27955 -0.00116 0.00000 -0.00630 -0.00636 -0.28591 D21 1.69141 -0.00164 0.00000 -0.02425 -0.02413 1.66728 D22 2.04213 -0.00013 0.00000 0.01412 0.01398 2.05611 D23 -2.21947 0.00008 0.00000 0.01197 0.01187 -2.20760 D24 -0.05382 -0.00011 0.00000 0.01277 0.01263 -0.04119 D25 -0.03848 -0.00012 0.00000 0.00085 0.00088 -0.03761 D26 1.98310 0.00008 0.00000 -0.00131 -0.00124 1.98186 D27 -2.13443 -0.00011 0.00000 -0.00051 -0.00048 -2.13491 D28 -2.05125 -0.00052 0.00000 -0.00188 -0.00190 -2.05315 D29 -0.02966 -0.00032 0.00000 -0.00404 -0.00401 -0.03367 D30 2.13599 -0.00051 0.00000 -0.00324 -0.00325 2.13273 D31 -1.61148 0.00078 0.00000 -0.02534 -0.02541 -1.63689 D32 1.20628 0.00042 0.00000 -0.03367 -0.03372 1.17256 D33 2.96242 -0.00284 0.00000 -0.03547 -0.03554 2.92688 D34 -0.50301 -0.00319 0.00000 -0.04380 -0.04385 -0.54686 D35 0.31896 0.00108 0.00000 -0.01831 -0.01831 0.30065 D36 3.13673 0.00072 0.00000 -0.02664 -0.02662 3.11010 D37 -1.12267 0.00019 0.00000 -0.00394 -0.00393 -1.12660 D38 0.52292 0.00014 0.00000 0.02648 0.02615 0.54908 D39 -2.99420 -0.00088 0.00000 -0.05931 -0.05929 -3.05350 D40 1.69447 -0.00022 0.00000 -0.01120 -0.01112 1.68334 D41 -2.94313 -0.00027 0.00000 0.01922 0.01896 -2.92417 D42 -0.17707 -0.00129 0.00000 -0.06657 -0.06648 -0.24355 Item Value Threshold Converged? Maximum Force 0.009166 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.064933 0.001800 NO RMS Displacement 0.024600 0.001200 NO Predicted change in Energy= 3.387876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620371 -2.718098 0.062344 2 1 0 -0.142164 -2.858913 0.803615 3 1 0 1.013233 -3.620590 -0.364828 4 6 0 1.390561 -1.576676 0.108479 5 1 0 2.261558 -1.533129 -0.523401 6 6 0 0.888025 -0.384161 0.597869 7 1 0 0.164424 -0.409769 1.391519 8 1 0 1.496053 0.500407 0.571166 9 6 0 -0.672637 0.101312 -0.830896 10 1 0 -1.424270 0.043427 -0.065490 11 1 0 -0.395890 1.098312 -1.117751 12 6 0 -0.566695 -0.927745 -1.747307 13 1 0 0.046994 -0.759924 -2.617020 14 6 0 -0.871931 -2.234269 -1.428013 15 1 0 -1.634407 -2.430682 -0.700970 16 1 0 -0.694199 -3.005016 -2.152828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072740 0.000000 3 H 1.072990 1.811175 0.000000 4 C 1.377740 2.115796 2.131662 0.000000 5 H 2.107307 3.049025 2.437407 1.076942 0.000000 6 C 2.409500 2.688497 3.378895 1.383523 2.112809 7 H 2.702402 2.537308 3.756941 2.123976 3.053985 8 H 3.374091 3.744705 4.253447 2.130605 2.432970 9 C 3.227820 3.422858 4.112412 2.820435 3.372751 10 H 3.438448 3.289789 4.410901 3.252426 4.034915 11 H 4.121941 4.406319 4.982023 3.442471 3.786788 12 C 2.808795 3.227512 3.414504 2.774149 3.140613 13 H 3.367817 4.017744 3.766881 3.146521 3.144102 14 C 2.163843 2.429588 2.570232 2.812846 3.335966 15 H 2.397765 2.161930 2.922134 3.245761 4.001958 16 H 2.591795 3.011086 2.547783 3.391149 3.682116 6 7 8 9 10 6 C 0.000000 7 H 1.074307 0.000000 8 H 1.073718 1.809595 0.000000 9 C 2.170880 2.429197 2.613096 0.000000 10 H 2.443274 2.202773 3.023648 1.074313 0.000000 11 H 2.605670 2.980720 2.605643 1.073724 1.810414 12 C 2.812747 3.264209 3.416118 1.382025 2.122997 13 H 3.344254 4.025516 3.721926 2.109464 3.052915 14 C 3.259530 3.514625 4.133099 2.418926 2.710986 15 H 3.498270 3.420291 4.473185 2.711619 2.563047 16 H 4.115658 4.476040 4.950286 3.375980 3.766031 11 12 13 14 15 11 H 0.000000 12 C 2.128479 0.000000 13 H 2.428373 1.077580 0.000000 14 C 3.380676 1.379174 2.105196 0.000000 15 H 3.763168 2.119823 3.047915 1.071699 0.000000 16 H 4.242367 2.120320 2.409414 1.072845 1.822564 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 1.039819 1.229035 -0.205005 2 1 0 1.032422 1.262977 -1.277183 3 1 0 1.207876 2.171349 0.279875 4 6 0 1.387060 0.051932 0.421109 5 1 0 1.564798 0.081760 1.482864 6 6 0 1.125757 -1.178416 -0.155173 7 1 0 1.158388 -1.270666 -1.225014 8 1 0 1.360341 -2.078143 0.381793 9 6 0 -1.043884 -1.236119 -0.200414 10 1 0 -1.043778 -1.288904 -1.273429 11 1 0 -1.242445 -2.166413 0.297593 12 6 0 -1.385353 -0.045896 0.413395 13 1 0 -1.575713 -0.068203 1.473793 14 6 0 -1.123005 1.181159 -0.158997 15 1 0 -1.128901 1.272304 -1.226797 16 1 0 -1.335342 2.073771 0.397017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292903 3.7182208 2.3657476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3925023019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000304 0.002094 0.010309 Ang= -1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602348158 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678944 0.000103837 -0.002371084 2 1 0.000140474 -0.000747185 0.001077849 3 1 0.000796627 -0.000284612 0.000489425 4 6 0.000487137 0.000786530 0.003071735 5 1 -0.000686847 0.000167224 0.000297167 6 6 -0.001818864 -0.000558319 -0.002946495 7 1 0.000628862 -0.000252984 0.000136830 8 1 -0.000364863 0.000271739 -0.000488701 9 6 0.003027998 -0.001798418 0.000523733 10 1 -0.000117101 0.000010997 -0.000396541 11 1 0.000641452 -0.000004994 0.000576875 12 6 -0.003540097 0.001239029 -0.001945595 13 1 -0.000024167 0.000091208 0.001233665 14 6 0.004742524 0.003450364 0.001759262 15 1 -0.002545250 -0.001097308 -0.001585308 16 1 -0.002046828 -0.001377107 0.000567184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742524 RMS 0.001580909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224007 RMS 0.000673959 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07959 0.00230 0.01130 0.02045 0.02288 Eigenvalues --- 0.02370 0.04102 0.04585 0.05329 0.05544 Eigenvalues --- 0.06265 0.06323 0.06510 0.07013 0.07088 Eigenvalues --- 0.07925 0.08240 0.08360 0.08588 0.09333 Eigenvalues --- 0.09786 0.12668 0.15104 0.15372 0.15651 Eigenvalues --- 0.18956 0.19825 0.27181 0.36030 0.36030 Eigenvalues --- 0.36036 0.36037 0.36058 0.36059 0.36066 Eigenvalues --- 0.36243 0.36372 0.36891 0.39413 0.41647 Eigenvalues --- 0.45392 0.501011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D16 D19 D34 1 0.56975 -0.55460 -0.16508 -0.14356 0.14154 R3 R14 D4 D33 D41 1 0.14077 0.13296 0.12833 0.12519 0.11700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00136 0.00444 -0.00197 -0.07959 2 R2 0.00204 0.00204 0.00213 0.00230 3 R3 0.04885 0.14077 -0.00116 0.01130 4 R4 -0.51808 -0.55460 0.00017 0.02045 5 R5 0.00000 0.01130 -0.00107 0.02288 6 R6 -0.07375 -0.11633 -0.00012 0.02370 7 R7 -0.00398 0.00139 0.00035 0.04102 8 R8 -0.00463 -0.00020 0.00131 0.04585 9 R9 0.42323 0.56975 -0.00028 0.05329 10 R10 -0.00398 0.00134 0.00144 0.05544 11 R11 -0.00463 -0.00006 0.00182 0.06265 12 R12 -0.04603 -0.10318 -0.00058 0.06323 13 R13 0.00014 0.01026 0.00112 0.06510 14 R14 0.04519 0.13296 0.00039 0.07013 15 R15 0.00128 -0.00219 -0.00199 0.07088 16 R16 0.00187 -0.00342 -0.00068 0.07925 17 A1 -0.01393 -0.00542 0.00066 0.08240 18 A2 0.00046 -0.03410 0.00064 0.08360 19 A3 -0.02974 0.11110 -0.00044 0.08588 20 A4 -0.04659 -0.03905 0.00094 0.09333 21 A5 0.02847 -0.01971 0.00157 0.09786 22 A6 0.12600 0.08047 -0.00035 0.12668 23 A7 -0.01704 -0.00215 -0.00019 0.15104 24 A8 0.00479 -0.01773 0.00034 0.15372 25 A9 0.00099 0.02645 -0.00071 0.15651 26 A10 0.01723 0.03819 0.00043 0.18956 27 A11 0.03718 0.04092 -0.00104 0.19825 28 A12 -0.05203 -0.11529 0.00042 0.27181 29 A13 0.01399 0.01291 0.00037 0.36030 30 A14 -0.04801 -0.10272 0.00049 0.36030 31 A15 -0.03862 0.03262 0.00051 0.36036 32 A16 -0.07185 -0.10913 0.00077 0.36037 33 A17 -0.04481 0.03734 0.00003 0.36058 34 A18 -0.01078 -0.10297 0.00030 0.36059 35 A19 0.01797 0.01345 0.00002 0.36066 36 A20 0.01772 0.04990 0.00024 0.36243 37 A21 0.02613 0.02373 0.00012 0.36372 38 A22 -0.01568 0.03116 -0.00140 0.36891 39 A23 -0.02122 -0.01516 -0.00031 0.39413 40 A24 0.00098 -0.01079 -0.00031 0.41647 41 A25 0.16254 0.09933 -0.00222 0.45392 42 A26 0.03544 0.07159 -0.00070 0.50101 43 A27 -0.03931 0.00647 0.000001000.00000 44 A28 0.07411 -0.02687 0.000001000.00000 45 A29 0.05805 -0.05207 0.000001000.00000 46 A30 -0.21224 0.00029 0.000001000.00000 47 D1 -0.03000 -0.08144 0.000001000.00000 48 D2 -0.06695 -0.05453 0.000001000.00000 49 D3 0.11225 0.10141 0.000001000.00000 50 D4 0.07530 0.12833 0.000001000.00000 51 D5 0.00938 0.08699 0.000001000.00000 52 D6 -0.02758 0.11390 0.000001000.00000 53 D7 -0.00806 -0.03273 0.000001000.00000 54 D8 -0.11076 -0.03351 0.000001000.00000 55 D9 0.10175 -0.04923 0.000001000.00000 56 D10 -0.02525 -0.01858 0.000001000.00000 57 D11 -0.12795 -0.01936 0.000001000.00000 58 D12 0.08456 -0.03507 0.000001000.00000 59 D13 -0.01923 -0.03973 0.000001000.00000 60 D14 -0.12193 -0.04051 0.000001000.00000 61 D15 0.09058 -0.05623 0.000001000.00000 62 D16 0.04808 -0.16508 0.000001000.00000 63 D17 0.19763 0.03444 0.000001000.00000 64 D18 0.13042 0.01302 0.000001000.00000 65 D19 0.00772 -0.14356 0.000001000.00000 66 D20 0.15726 0.05596 0.000001000.00000 67 D21 0.09005 0.03454 0.000001000.00000 68 D22 -0.00662 -0.00091 0.000001000.00000 69 D23 -0.01050 -0.00818 0.000001000.00000 70 D24 -0.00412 -0.00762 0.000001000.00000 71 D25 -0.00445 0.00293 0.000001000.00000 72 D26 -0.00832 -0.00435 0.000001000.00000 73 D27 -0.00195 -0.00379 0.000001000.00000 74 D28 -0.00323 0.01049 0.000001000.00000 75 D29 -0.00711 0.00321 0.000001000.00000 76 D30 -0.00073 0.00377 0.000001000.00000 77 D31 -0.06170 -0.05008 0.000001000.00000 78 D32 -0.18522 -0.03373 0.000001000.00000 79 D33 0.02439 0.12519 0.000001000.00000 80 D34 -0.09913 0.14154 0.000001000.00000 81 D35 -0.11274 -0.06457 0.000001000.00000 82 D36 -0.23625 -0.04823 0.000001000.00000 83 D37 0.11017 -0.04193 0.000001000.00000 84 D38 0.26831 0.09315 0.000001000.00000 85 D39 0.02219 -0.09408 0.000001000.00000 86 D40 -0.01615 -0.01808 0.000001000.00000 87 D41 0.14200 0.11700 0.000001000.00000 88 D42 -0.10413 -0.07022 0.000001000.00000 RFO step: Lambda0=4.880241002D-05 Lambda=-1.60647254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05999238 RMS(Int)= 0.00242354 Iteration 2 RMS(Cart)= 0.00252639 RMS(Int)= 0.00080580 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00080579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 0.00074 0.00000 0.00434 0.00434 2.03153 R2 2.02766 0.00034 0.00000 0.00275 0.00275 2.03041 R3 2.60355 0.00003 0.00000 0.01726 0.01700 2.62055 R4 4.08907 0.00173 0.00000 -0.13030 -0.13034 3.95873 R5 2.03512 -0.00072 0.00000 -0.00415 -0.00415 2.03098 R6 2.61448 -0.00154 0.00000 -0.02062 -0.02109 2.59339 R7 2.03015 -0.00032 0.00000 -0.00114 -0.00114 2.02901 R8 2.02903 0.00003 0.00000 0.00094 0.00094 2.02998 R9 4.10237 -0.00222 0.00000 -0.06015 -0.06009 4.04227 R10 2.03016 -0.00020 0.00000 -0.00074 -0.00074 2.02942 R11 2.02904 0.00001 0.00000 0.00084 0.00084 2.02988 R12 2.61165 -0.00163 0.00000 -0.01622 -0.01573 2.59592 R13 2.03633 -0.00100 0.00000 -0.00652 -0.00652 2.02981 R14 2.60626 -0.00011 0.00000 0.01293 0.01315 2.61941 R15 2.02522 0.00094 0.00000 0.00717 0.00717 2.03238 R16 2.02738 0.00027 0.00000 0.00438 0.00438 2.03177 A1 2.00971 -0.00015 0.00000 -0.01735 -0.02028 1.98943 A2 2.07485 -0.00028 0.00000 -0.00583 -0.00720 2.06765 A3 1.58586 0.00045 0.00000 0.04827 0.04868 1.63454 A4 2.10074 0.00001 0.00000 -0.02600 -0.02740 2.07334 A5 1.73795 0.00106 0.00000 0.04413 0.04528 1.78322 A6 1.79605 -0.00058 0.00000 0.01522 0.01356 1.80961 A7 2.05553 0.00009 0.00000 -0.01318 -0.01368 2.04185 A8 2.12103 0.00008 0.00000 0.01012 0.00857 2.12960 A9 2.05608 -0.00031 0.00000 -0.01830 -0.01863 2.03745 A10 2.07765 -0.00028 0.00000 0.00570 0.00539 2.08304 A11 2.08933 0.00011 0.00000 -0.01127 -0.01122 2.07811 A12 1.79372 0.00074 0.00000 0.00447 0.00299 1.79671 A13 2.00361 0.00007 0.00000 -0.00166 -0.00140 2.00221 A14 1.57812 0.00029 0.00000 0.04103 0.04103 1.61915 A15 1.77880 -0.00087 0.00000 -0.02806 -0.02733 1.75146 A16 1.59282 0.00011 0.00000 0.01211 0.01178 1.60460 A17 1.77030 -0.00082 0.00000 -0.01156 -0.01127 1.75903 A18 1.78727 0.00053 0.00000 0.01942 0.01953 1.80680 A19 2.00501 0.00002 0.00000 -0.00625 -0.00623 1.99878 A20 2.07824 -0.00023 0.00000 -0.01063 -0.01087 2.06737 A21 2.08804 0.00027 0.00000 0.00619 0.00616 2.09420 A22 2.05203 -0.00040 0.00000 0.00305 0.00290 2.05494 A23 2.13518 -0.00027 0.00000 -0.02693 -0.02772 2.10746 A24 2.04927 0.00043 0.00000 0.00836 0.00781 2.05709 A25 1.79122 0.00005 0.00000 0.03211 0.03052 1.82173 A26 1.55323 0.00145 0.00000 0.06996 0.07070 1.62393 A27 1.76240 0.00016 0.00000 0.02017 0.01967 1.78207 A28 2.08075 0.00018 0.00000 -0.01511 -0.01838 2.06237 A29 2.08002 0.00044 0.00000 0.02024 0.01861 2.09863 A30 2.03144 -0.00139 0.00000 -0.06242 -0.06492 1.96653 D1 2.95004 -0.00039 0.00000 -0.06577 -0.06482 2.88522 D2 -0.53519 -0.00094 0.00000 -0.13967 -0.13915 -0.67434 D3 0.29147 0.00063 0.00000 0.05239 0.05156 0.34303 D4 3.08943 0.00008 0.00000 -0.02151 -0.02277 3.06666 D5 -1.61781 -0.00029 0.00000 -0.00146 -0.00127 -1.61909 D6 1.18015 -0.00083 0.00000 -0.07536 -0.07561 1.10454 D7 2.03675 0.00020 0.00000 0.11656 0.11666 2.15341 D8 -0.05347 -0.00035 0.00000 0.11132 0.11064 0.05717 D9 -2.09045 0.00076 0.00000 0.15894 0.15851 -1.93194 D10 -2.22721 0.00024 0.00000 0.11260 0.11325 -2.11396 D11 1.96575 -0.00031 0.00000 0.10735 0.10722 2.07298 D12 -0.07122 0.00080 0.00000 0.15498 0.15510 0.08388 D13 -0.05650 0.00046 0.00000 0.10715 0.10727 0.05077 D14 -2.14672 -0.00009 0.00000 0.10191 0.10125 -2.04547 D15 2.09949 0.00102 0.00000 0.14953 0.14912 2.24861 D16 0.57508 0.00063 0.00000 0.04610 0.04623 0.62131 D17 -3.08377 0.00044 0.00000 0.03027 0.03073 -3.05304 D18 -1.13058 -0.00007 0.00000 -0.00685 -0.00614 -1.13671 D19 -2.91025 0.00016 0.00000 -0.02686 -0.02701 -2.93726 D20 -0.28591 -0.00003 0.00000 -0.04269 -0.04251 -0.32842 D21 1.66728 -0.00053 0.00000 -0.07981 -0.07938 1.58790 D22 2.05611 -0.00008 0.00000 0.06458 0.06466 2.12077 D23 -2.20760 -0.00013 0.00000 0.05960 0.05957 -2.14803 D24 -0.04119 0.00005 0.00000 0.06938 0.06941 0.02822 D25 -0.03761 0.00003 0.00000 0.04715 0.04702 0.00941 D26 1.98186 -0.00002 0.00000 0.04217 0.04193 2.02379 D27 -2.13491 0.00016 0.00000 0.05195 0.05176 -2.08315 D28 -2.05315 -0.00001 0.00000 0.04217 0.04238 -2.01077 D29 -0.03367 -0.00007 0.00000 0.03719 0.03729 0.00361 D30 2.13273 0.00012 0.00000 0.04696 0.04712 2.17986 D31 -1.63689 0.00051 0.00000 -0.01744 -0.01817 -1.65506 D32 1.17256 -0.00025 0.00000 -0.06906 -0.06979 1.10277 D33 2.92688 0.00013 0.00000 -0.04009 -0.04022 2.88666 D34 -0.54686 -0.00063 0.00000 -0.09171 -0.09183 -0.63869 D35 0.30065 0.00000 0.00000 -0.01545 -0.01559 0.28506 D36 3.11010 -0.00077 0.00000 -0.06707 -0.06721 3.04289 D37 -1.12660 0.00028 0.00000 -0.02315 -0.02301 -1.14961 D38 0.54908 0.00208 0.00000 0.07396 0.07289 0.62197 D39 -3.05350 -0.00014 0.00000 -0.07879 -0.07848 -3.13198 D40 1.68334 -0.00062 0.00000 -0.07563 -0.07558 1.60776 D41 -2.92417 0.00117 0.00000 0.02147 0.02032 -2.90384 D42 -0.24355 -0.00105 0.00000 -0.13127 -0.13105 -0.37460 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.186457 0.001800 NO RMS Displacement 0.059792 0.001200 NO Predicted change in Energy=-1.002090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628550 -2.725250 0.013645 2 1 0 -0.075455 -2.957581 0.792174 3 1 0 1.078765 -3.588883 -0.440089 4 6 0 1.376136 -1.562498 0.123909 5 1 0 2.230881 -1.469199 -0.520907 6 6 0 0.840923 -0.396950 0.612194 7 1 0 0.114560 -0.441584 1.401655 8 1 0 1.437484 0.496316 0.600655 9 6 0 -0.632064 0.105592 -0.855258 10 1 0 -1.418268 0.091464 -0.123828 11 1 0 -0.305308 1.088551 -1.139619 12 6 0 -0.556051 -0.930129 -1.754455 13 1 0 0.067668 -0.797072 -2.618763 14 6 0 -0.862810 -2.226147 -1.370266 15 1 0 -1.653950 -2.370129 -0.656090 16 1 0 -0.792037 -3.032012 -2.078470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075039 0.000000 3 H 1.074444 1.802564 0.000000 4 C 1.386735 2.121309 2.124326 0.000000 5 H 2.104964 3.042803 2.413911 1.074747 0.000000 6 C 2.413368 2.725614 3.369318 1.372362 2.089406 7 H 2.721376 2.595730 3.771897 2.116756 3.038264 8 H 3.373046 3.775588 4.230919 2.114181 2.398046 9 C 3.218356 3.522341 4.092488 2.788218 3.284542 10 H 3.484572 3.455269 4.458716 3.256632 3.988687 11 H 4.092333 4.489526 4.927818 3.384053 3.654742 12 C 2.784226 3.290419 3.386614 2.767939 3.095032 13 H 3.310896 4.040146 3.682818 3.133722 3.087433 14 C 2.094868 2.414762 2.547939 2.772340 3.296257 15 H 2.405092 2.221310 2.999959 3.231422 3.990221 16 H 2.547375 2.959667 2.548392 3.422122 3.742516 6 7 8 9 10 6 C 0.000000 7 H 1.073705 0.000000 8 H 1.074217 1.808697 0.000000 9 C 2.139079 2.439367 2.560348 0.000000 10 H 2.425741 2.227286 2.973903 1.073920 0.000000 11 H 2.566985 2.995943 2.533105 1.074169 1.806846 12 C 2.799436 3.263346 3.399334 1.373700 2.108557 13 H 3.346208 4.036376 3.730134 2.101042 3.036808 14 C 3.190426 3.438527 4.072799 2.399060 2.689510 15 H 3.424379 3.328848 4.399191 2.685724 2.529484 16 H 4.104849 4.432100 4.959594 3.371410 3.737499 11 12 13 14 15 11 H 0.000000 12 C 2.125080 0.000000 13 H 2.425397 1.074132 0.000000 14 C 3.369159 1.386133 2.113478 0.000000 15 H 3.743675 2.117873 3.048042 1.075491 0.000000 16 H 4.254103 2.139764 2.454784 1.075165 1.790014 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 1.095803 1.175841 -0.154558 2 1 0 1.188099 1.284620 -1.220090 3 1 0 1.335380 2.065797 0.397720 4 6 0 1.380006 -0.058019 0.410998 5 1 0 1.518768 -0.085904 1.476384 6 6 0 1.024142 -1.236100 -0.196342 7 1 0 1.058292 -1.307435 -1.267131 8 1 0 1.193659 -2.162055 0.321166 9 6 0 -1.113514 -1.164375 -0.165630 10 1 0 -1.167831 -1.242879 -1.235299 11 1 0 -1.337613 -2.073899 0.360092 12 6 0 -1.385824 0.049894 0.416134 13 1 0 -1.564827 0.067994 1.475090 14 6 0 -0.997918 1.231711 -0.195588 15 1 0 -1.032665 1.282762 -1.269304 16 1 0 -1.207431 2.177284 0.271292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5538626 3.8054714 2.4039138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5556863076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.002048 0.001472 0.033716 Ang= -3.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602565537 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004582900 -0.002740209 -0.002099853 2 1 -0.000991568 0.000492513 -0.000488335 3 1 -0.000255674 -0.000141040 -0.000364896 4 6 0.001061199 0.002258226 -0.002164978 5 1 0.001963101 -0.000653956 -0.000225573 6 6 0.006685142 0.000442139 0.006634853 7 1 -0.002065780 0.000175792 -0.001103376 8 1 -0.000861894 0.000614001 0.000127611 9 6 -0.006231904 0.003799971 -0.004392770 10 1 0.001673851 -0.000354063 0.002532183 11 1 0.000164934 -0.000226179 -0.000260992 12 6 0.000703179 0.002167041 -0.000268550 13 1 0.000953987 -0.000447589 -0.001369007 14 6 -0.001320889 -0.008095650 0.003268773 15 1 0.000247194 0.001401139 0.001017507 16 1 0.002858021 0.001307865 -0.000842596 ------------------------------------------------------------------- Cartesian Forces: Max 0.008095650 RMS 0.002611401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005052015 RMS 0.001284962 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08155 0.00562 0.01295 0.02110 0.02353 Eigenvalues --- 0.02393 0.04256 0.04440 0.05365 0.05601 Eigenvalues --- 0.06161 0.06503 0.06621 0.07023 0.07249 Eigenvalues --- 0.08005 0.08172 0.08397 0.08615 0.09470 Eigenvalues --- 0.09867 0.12801 0.14782 0.15124 0.15916 Eigenvalues --- 0.18899 0.20035 0.27130 0.36030 0.36031 Eigenvalues --- 0.36036 0.36037 0.36058 0.36059 0.36066 Eigenvalues --- 0.36245 0.36373 0.36893 0.39321 0.41606 Eigenvalues --- 0.45455 0.501161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 D19 R3 1 0.58264 -0.54709 0.15155 0.15018 -0.14404 R14 R6 A3 D4 D41 1 -0.13542 0.11841 -0.11790 -0.11451 -0.11407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 -0.00514 -0.00724 -0.08155 2 R2 0.00188 -0.00262 -0.00118 0.00562 3 R3 0.05048 -0.14404 -0.00181 0.01295 4 R4 -0.53307 0.58264 -0.00120 0.02110 5 R5 -0.00058 -0.01105 0.00054 0.02353 6 R6 -0.05449 0.11841 0.00016 0.02393 7 R7 -0.00427 -0.00148 -0.00033 0.04256 8 R8 -0.00461 -0.00007 -0.00022 0.04440 9 R9 0.38841 -0.54709 0.00117 0.05365 10 R10 -0.00421 -0.00144 -0.00137 0.05601 11 R11 -0.00462 -0.00013 0.00049 0.06161 12 R12 -0.06238 0.10299 0.00013 0.06503 13 R13 -0.00074 -0.00951 -0.00103 0.06621 14 R14 0.03092 -0.13542 -0.00085 0.07023 15 R15 0.00165 0.00071 -0.00287 0.07249 16 R16 0.00197 0.00245 -0.00150 0.08005 17 A1 -0.02022 0.01716 -0.00042 0.08172 18 A2 -0.01547 0.04277 -0.00181 0.08397 19 A3 -0.02728 -0.11790 0.00149 0.08615 20 A4 -0.03987 0.05080 -0.00144 0.09470 21 A5 0.03884 0.00740 -0.00155 0.09867 22 A6 0.11513 -0.08474 0.00179 0.12801 23 A7 -0.00867 0.00416 0.00069 0.14782 24 A8 -0.01655 0.01819 -0.00004 0.15124 25 A9 0.00432 -0.02304 0.00066 0.15916 26 A10 0.01559 -0.04040 0.00131 0.18899 27 A11 0.03356 -0.03914 0.00127 0.20035 28 A12 -0.02346 0.11404 0.00351 0.27130 29 A13 0.01452 -0.01234 0.00020 0.36030 30 A14 -0.05172 0.08884 0.00069 0.36031 31 A15 -0.05123 -0.02467 0.00015 0.36036 32 A16 -0.05911 0.10583 -0.00042 0.36037 33 A17 -0.03534 -0.03462 0.00005 0.36058 34 A18 -0.03524 0.09358 0.00016 0.36059 35 A19 0.01318 -0.01238 -0.00010 0.36066 36 A20 0.02406 -0.04978 0.00064 0.36245 37 A21 0.02912 -0.02312 -0.00001 0.36373 38 A22 0.01157 -0.03055 0.00091 0.36893 39 A23 -0.02437 0.01782 0.00107 0.39321 40 A24 -0.00778 0.01115 0.00106 0.41606 41 A25 0.17079 -0.10705 0.00378 0.45455 42 A26 0.01878 -0.08620 0.00470 0.50116 43 A27 0.08605 -0.00818 0.000001000.00000 44 A28 0.03206 0.04049 0.000001000.00000 45 A29 -0.00041 0.05504 0.000001000.00000 46 A30 -0.20400 0.02095 0.000001000.00000 47 D1 -0.03862 0.09434 0.000001000.00000 48 D2 -0.09342 0.08687 0.000001000.00000 49 D3 0.10161 -0.10704 0.000001000.00000 50 D4 0.04681 -0.11451 0.000001000.00000 51 D5 -0.00710 -0.08223 0.000001000.00000 52 D6 -0.06190 -0.08971 0.000001000.00000 53 D7 0.00250 -0.00621 0.000001000.00000 54 D8 -0.07330 0.00183 0.000001000.00000 55 D9 0.11961 0.00369 0.000001000.00000 56 D10 -0.01908 -0.01888 0.000001000.00000 57 D11 -0.09488 -0.01084 0.000001000.00000 58 D12 0.09803 -0.00898 0.000001000.00000 59 D13 0.00249 0.00495 0.000001000.00000 60 D14 -0.07331 0.01299 0.000001000.00000 61 D15 0.11960 0.01485 0.000001000.00000 62 D16 0.06865 0.15155 0.000001000.00000 63 D17 0.20345 -0.04038 0.000001000.00000 64 D18 0.13968 -0.01125 0.000001000.00000 65 D19 0.01108 0.15018 0.000001000.00000 66 D20 0.14588 -0.04175 0.000001000.00000 67 D21 0.08211 -0.01262 0.000001000.00000 68 D22 -0.00337 -0.01083 0.000001000.00000 69 D23 -0.00779 -0.00395 0.000001000.00000 70 D24 -0.00469 -0.00688 0.000001000.00000 71 D25 0.00027 -0.01721 0.000001000.00000 72 D26 -0.00414 -0.01032 0.000001000.00000 73 D27 -0.00105 -0.01326 0.000001000.00000 74 D28 0.00433 -0.02113 0.000001000.00000 75 D29 -0.00008 -0.01424 0.000001000.00000 76 D30 0.00301 -0.01718 0.000001000.00000 77 D31 -0.10080 0.05501 0.000001000.00000 78 D32 -0.16163 0.05256 0.000001000.00000 79 D33 -0.01795 -0.10909 0.000001000.00000 80 D34 -0.07878 -0.11153 0.000001000.00000 81 D35 -0.15607 0.06719 0.000001000.00000 82 D36 -0.21690 0.06475 0.000001000.00000 83 D37 0.06430 0.04919 0.000001000.00000 84 D38 0.20082 -0.10274 0.000001000.00000 85 D39 -0.17294 0.11030 0.000001000.00000 86 D40 0.00750 0.03787 0.000001000.00000 87 D41 0.14403 -0.11407 0.000001000.00000 88 D42 -0.22973 0.09897 0.000001000.00000 RFO step: Lambda0=6.381985860D-04 Lambda=-1.04277777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559668 RMS(Int)= 0.00053706 Iteration 2 RMS(Cart)= 0.00051925 RMS(Int)= 0.00020285 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03153 0.00019 0.00000 -0.00100 -0.00100 2.03053 R2 2.03041 0.00016 0.00000 -0.00068 -0.00068 2.02972 R3 2.62055 0.00477 0.00000 -0.00740 -0.00744 2.61311 R4 3.95873 -0.00428 0.00000 0.07990 0.07990 4.03863 R5 2.03098 0.00164 0.00000 0.00319 0.00319 2.03416 R6 2.59339 0.00269 0.00000 0.01726 0.01718 2.61057 R7 2.02901 0.00058 0.00000 0.00094 0.00094 2.02995 R8 2.02998 0.00003 0.00000 -0.00034 -0.00034 2.02964 R9 4.04227 0.00505 0.00000 0.00012 0.00011 4.04239 R10 2.02942 0.00050 0.00000 0.00079 0.00079 2.03020 R11 2.02988 -0.00009 0.00000 -0.00052 -0.00052 2.02937 R12 2.59592 0.00252 0.00000 0.01434 0.01442 2.61033 R13 2.02981 0.00160 0.00000 0.00392 0.00392 2.03373 R14 2.61941 0.00412 0.00000 -0.00763 -0.00759 2.61182 R15 2.03238 0.00031 0.00000 -0.00172 -0.00172 2.03066 R16 2.03177 -0.00024 0.00000 -0.00199 -0.00199 2.02978 A1 1.98943 0.00027 0.00000 0.01141 0.01051 1.99994 A2 2.06765 0.00042 0.00000 0.00787 0.00731 2.07496 A3 1.63454 -0.00126 0.00000 -0.03438 -0.03426 1.60028 A4 2.07334 -0.00039 0.00000 0.01443 0.01407 2.08740 A5 1.78322 -0.00058 0.00000 -0.01917 -0.01898 1.76424 A6 1.80961 0.00127 0.00000 -0.00650 -0.00670 1.80291 A7 2.04185 -0.00051 0.00000 0.00667 0.00650 2.04835 A8 2.12960 -0.00004 0.00000 -0.00293 -0.00332 2.12628 A9 2.03745 0.00070 0.00000 0.01019 0.01008 2.04753 A10 2.08304 0.00048 0.00000 -0.00653 -0.00655 2.07649 A11 2.07811 0.00061 0.00000 0.00899 0.00895 2.08707 A12 1.79671 -0.00081 0.00000 0.00484 0.00462 1.80133 A13 2.00221 -0.00009 0.00000 -0.00071 -0.00066 2.00155 A14 1.61915 -0.00181 0.00000 -0.01935 -0.01939 1.59976 A15 1.75146 0.00061 0.00000 0.00959 0.00963 1.76110 A16 1.60460 -0.00192 0.00000 -0.00940 -0.00949 1.59510 A17 1.75903 0.00054 0.00000 0.00278 0.00283 1.76186 A18 1.80680 -0.00052 0.00000 -0.00184 -0.00176 1.80504 A19 1.99878 0.00011 0.00000 0.00259 0.00259 2.00137 A20 2.06737 0.00088 0.00000 0.00626 0.00625 2.07362 A21 2.09420 -0.00003 0.00000 -0.00430 -0.00434 2.08986 A22 2.05494 0.00022 0.00000 -0.00352 -0.00353 2.05141 A23 2.10746 0.00043 0.00000 0.01391 0.01392 2.12138 A24 2.05709 -0.00063 0.00000 -0.00579 -0.00589 2.05120 A25 1.82173 0.00071 0.00000 -0.01691 -0.01717 1.80456 A26 1.62393 -0.00050 0.00000 -0.03201 -0.03181 1.59212 A27 1.78207 -0.00061 0.00000 -0.01346 -0.01364 1.76844 A28 2.06237 -0.00059 0.00000 0.01107 0.01030 2.07268 A29 2.09863 -0.00071 0.00000 -0.00693 -0.00750 2.09113 A30 1.96653 0.00157 0.00000 0.03334 0.03272 1.99924 D1 2.88522 0.00014 0.00000 0.02717 0.02742 2.91264 D2 -0.67434 0.00069 0.00000 0.06699 0.06717 -0.60717 D3 0.34303 -0.00047 0.00000 -0.03620 -0.03638 0.30665 D4 3.06666 0.00008 0.00000 0.00361 0.00337 3.07003 D5 -1.61909 -0.00044 0.00000 -0.01495 -0.01490 -1.63398 D6 1.10454 0.00011 0.00000 0.02486 0.02486 1.12939 D7 2.15341 -0.00010 0.00000 -0.04764 -0.04761 2.10580 D8 0.05717 0.00053 0.00000 -0.04528 -0.04543 0.01173 D9 -1.93194 -0.00087 0.00000 -0.06942 -0.06949 -2.00142 D10 -2.11396 -0.00026 0.00000 -0.04839 -0.04817 -2.16213 D11 2.07298 0.00037 0.00000 -0.04603 -0.04599 2.02699 D12 0.08388 -0.00103 0.00000 -0.07017 -0.07005 0.01383 D13 0.05077 -0.00041 0.00000 -0.04350 -0.04349 0.00728 D14 -2.04547 0.00022 0.00000 -0.04114 -0.04132 -2.08679 D15 2.24861 -0.00118 0.00000 -0.06528 -0.06537 2.18324 D16 0.62131 -0.00134 0.00000 -0.01920 -0.01917 0.60213 D17 -3.05304 0.00068 0.00000 -0.01583 -0.01580 -3.06884 D18 -1.13671 0.00117 0.00000 0.00320 0.00334 -1.13337 D19 -2.93726 -0.00106 0.00000 0.01974 0.01976 -2.91751 D20 -0.32842 0.00096 0.00000 0.02311 0.02313 -0.30529 D21 1.58790 0.00145 0.00000 0.04214 0.04227 1.63017 D22 2.12077 0.00012 0.00000 -0.02246 -0.02250 2.09828 D23 -2.14803 -0.00013 0.00000 -0.02158 -0.02164 -2.16967 D24 0.02822 -0.00014 0.00000 -0.02588 -0.02593 0.00229 D25 0.00941 0.00032 0.00000 -0.01083 -0.01083 -0.00142 D26 2.02379 0.00007 0.00000 -0.00995 -0.00998 2.01382 D27 -2.08315 0.00006 0.00000 -0.01425 -0.01426 -2.09741 D28 -2.01077 0.00073 0.00000 -0.00708 -0.00704 -2.01781 D29 0.00361 0.00048 0.00000 -0.00620 -0.00618 -0.00257 D30 2.17986 0.00047 0.00000 -0.01050 -0.01047 2.16939 D31 -1.65506 -0.00047 0.00000 0.01608 0.01593 -1.63913 D32 1.10277 -0.00055 0.00000 0.02794 0.02780 1.13057 D33 2.88666 0.00182 0.00000 0.02620 0.02616 2.91282 D34 -0.63869 0.00173 0.00000 0.03807 0.03802 -0.60067 D35 0.28506 -0.00018 0.00000 0.01617 0.01614 0.30120 D36 3.04289 -0.00026 0.00000 0.02804 0.02800 3.07090 D37 -1.14961 0.00017 0.00000 0.01448 0.01449 -1.13512 D38 0.62197 -0.00022 0.00000 -0.02974 -0.02998 0.59198 D39 -3.13198 0.00080 0.00000 0.04799 0.04804 -3.08393 D40 1.60776 0.00027 0.00000 0.02685 0.02686 1.63462 D41 -2.90384 -0.00012 0.00000 -0.01737 -0.01762 -2.92146 D42 -0.37460 0.00089 0.00000 0.06036 0.06041 -0.31419 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.075833 0.001800 NO RMS Displacement 0.025596 0.001200 NO Predicted change in Energy=-2.297213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631353 -2.724654 0.035302 2 1 0 -0.106855 -2.917452 0.791906 3 1 0 1.057280 -3.605286 -0.408237 4 6 0 1.384916 -1.568080 0.116596 5 1 0 2.253697 -1.498219 -0.515106 6 6 0 0.856870 -0.387089 0.601202 7 1 0 0.129806 -0.427541 1.390922 8 1 0 1.453302 0.505993 0.586038 9 6 0 -0.644934 0.104780 -0.840520 10 1 0 -1.412575 0.075991 -0.089455 11 1 0 -0.335969 1.092262 -1.128049 12 6 0 -0.565967 -0.930422 -1.751667 13 1 0 0.057391 -0.785265 -2.616865 14 6 0 -0.874966 -2.230265 -1.397874 15 1 0 -1.651265 -2.398405 -0.674127 16 1 0 -0.753058 -3.021860 -2.113580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074510 0.000000 3 H 1.074082 1.807946 0.000000 4 C 1.382797 2.121846 2.129084 0.000000 5 H 2.106915 3.048723 2.425400 1.076433 0.000000 6 C 2.415638 2.714382 3.378745 1.381454 2.105203 7 H 2.714035 2.571865 3.767658 2.121330 3.047985 8 H 3.378755 3.767817 4.248297 2.127635 2.422811 9 C 3.225162 3.476814 4.104752 2.799076 3.328297 10 H 3.469411 3.382662 4.444502 3.251366 4.012588 11 H 4.105842 4.451576 4.952396 3.404116 3.713848 12 C 2.801089 3.260190 3.405089 2.775421 3.130812 13 H 3.335364 4.024043 3.718916 3.137982 3.122412 14 C 2.137150 2.420198 2.569754 2.799853 3.332222 15 H 2.412483 2.191772 2.977159 3.245470 4.010530 16 H 2.573445 2.978310 2.554585 3.414395 3.730574 6 7 8 9 10 6 C 0.000000 7 H 1.074205 0.000000 8 H 1.074037 1.808581 0.000000 9 C 2.139138 2.421346 2.568780 0.000000 10 H 2.416988 2.196360 2.975641 1.074337 0.000000 11 H 2.569368 2.978583 2.546231 1.073895 1.808470 12 C 2.802797 3.257737 3.406699 1.381329 2.119566 13 H 3.339711 4.024372 3.724849 2.107331 3.048010 14 C 3.223796 3.469404 4.104125 2.411638 2.705513 15 H 3.458698 3.364661 4.434171 2.703021 2.553712 16 H 4.111439 4.448761 4.960011 3.377611 3.758820 11 12 13 14 15 11 H 0.000000 12 C 2.129096 0.000000 13 H 2.428253 1.076204 0.000000 14 C 3.376760 1.382115 2.107903 0.000000 15 H 3.757765 2.119890 3.048927 1.074580 0.000000 16 H 4.251028 2.130751 2.431560 1.074113 1.807622 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 1.068007 1.209312 -0.175235 2 1 0 1.102453 1.289918 -1.246164 3 1 0 1.271123 2.124724 0.348615 4 6 0 1.387035 -0.000190 0.414217 5 1 0 1.556679 -0.003028 1.477194 6 6 0 1.070807 -1.206319 -0.180485 7 1 0 1.100402 -1.281940 -1.251616 8 1 0 1.274926 -2.123561 0.339666 9 6 0 -1.068329 -1.206828 -0.177426 10 1 0 -1.095956 -1.280956 -1.248846 11 1 0 -1.271304 -2.125244 0.340806 12 6 0 -1.388386 -0.000659 0.414850 13 1 0 -1.565731 0.000853 1.476340 14 6 0 -1.069130 1.204807 -0.181109 15 1 0 -1.089240 1.272744 -1.253350 16 1 0 -1.283382 2.125749 0.328481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310769 3.7657076 2.3824594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8621346884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.000959 -0.001400 -0.018486 Ang= 2.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602787169 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310174 0.000612579 -0.000003890 2 1 -0.000023250 0.000220747 -0.000169534 3 1 0.000103764 0.000133159 0.000035899 4 6 -0.000231024 -0.000349569 0.000234232 5 1 0.000053947 -0.000103717 0.000064648 6 6 0.000619121 -0.000570089 -0.000039728 7 1 -0.000178503 -0.000095038 -0.000109658 8 1 -0.000001140 -0.000085253 0.000087309 9 6 -0.000218564 -0.000098207 -0.000214182 10 1 0.000102347 -0.000007873 0.000009883 11 1 -0.000018632 -0.000036580 -0.000171992 12 6 -0.000656691 0.000010296 0.000124741 13 1 -0.000046516 -0.000002708 -0.000119124 14 6 -0.000160516 -0.000022633 0.000597486 15 1 -0.000145186 0.000181373 -0.000380655 16 1 0.000490670 0.000213513 0.000054566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656691 RMS 0.000253524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936388 RMS 0.000192370 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07791 0.00563 0.01196 0.02086 0.02330 Eigenvalues --- 0.02378 0.04190 0.04511 0.05322 0.05578 Eigenvalues --- 0.06240 0.06389 0.06565 0.07003 0.07214 Eigenvalues --- 0.07969 0.08229 0.08440 0.08612 0.09395 Eigenvalues --- 0.09861 0.12732 0.14955 0.15201 0.15820 Eigenvalues --- 0.18925 0.19940 0.27175 0.36030 0.36033 Eigenvalues --- 0.36036 0.36038 0.36059 0.36059 0.36066 Eigenvalues --- 0.36248 0.36373 0.36895 0.39386 0.41635 Eigenvalues --- 0.45498 0.502521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 D19 R3 1 0.57972 -0.54549 0.15345 0.15026 -0.14528 R14 A3 R6 D4 D41 1 -0.13495 -0.12123 0.11793 -0.11640 -0.11512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00124 -0.00567 -0.00030 -0.07791 2 R2 0.00174 -0.00283 -0.00016 0.00563 3 R3 0.04988 -0.14528 -0.00036 0.01196 4 R4 -0.53599 0.57972 -0.00005 0.02086 5 R5 -0.00014 -0.01019 0.00003 0.02330 6 R6 -0.05378 0.11793 0.00006 0.02378 7 R7 -0.00430 -0.00100 0.00001 0.04190 8 R8 -0.00484 -0.00028 0.00030 0.04511 9 R9 0.39210 -0.54549 0.00013 0.05322 10 R10 -0.00427 -0.00142 -0.00006 0.05578 11 R11 -0.00488 -0.00011 0.00006 0.06240 12 R12 -0.06197 0.10383 0.00021 0.06389 13 R13 -0.00021 -0.00843 -0.00003 0.06565 14 R14 0.03079 -0.13495 0.00006 0.07003 15 R15 0.00136 -0.00002 -0.00009 0.07214 16 R16 0.00165 0.00174 0.00015 0.07969 17 A1 -0.01704 0.01382 0.00007 0.08229 18 A2 -0.01096 0.03838 -0.00011 0.08440 19 A3 -0.03680 -0.12123 0.00000 0.08612 20 A4 -0.03666 0.04636 -0.00037 0.09395 21 A5 0.03508 0.00872 -0.00032 0.09861 22 A6 0.12165 -0.08201 0.00015 0.12732 23 A7 -0.00875 0.00475 0.00016 0.14955 24 A8 -0.01503 0.01460 -0.00001 0.15201 25 A9 0.00545 -0.02065 0.00017 0.15820 26 A10 0.01540 -0.04004 0.00021 0.18925 27 A11 0.03530 -0.03946 0.00065 0.19940 28 A12 -0.02134 0.11491 -0.00017 0.27175 29 A13 0.01414 -0.01238 -0.00006 0.36030 30 A14 -0.05806 0.08866 -0.00014 0.36033 31 A15 -0.05085 -0.02351 -0.00012 0.36036 32 A16 -0.06335 0.10543 -0.00009 0.36038 33 A17 -0.03663 -0.03250 -0.00004 0.36059 34 A18 -0.03377 0.09494 -0.00007 0.36059 35 A19 0.01329 -0.01215 -0.00005 0.36066 36 A20 0.02448 -0.04863 -0.00022 0.36248 37 A21 0.02942 -0.02474 -0.00002 0.36373 38 A22 0.01181 -0.03014 0.00026 0.36895 39 A23 -0.02404 0.01801 -0.00050 0.39386 40 A24 -0.00806 0.01064 0.00015 0.41635 41 A25 0.17060 -0.10543 -0.00040 0.45498 42 A26 0.01202 -0.08669 -0.00117 0.50252 43 A27 0.08831 -0.01084 0.000001000.00000 44 A28 0.03731 0.03389 0.000001000.00000 45 A29 0.00257 0.04974 0.000001000.00000 46 A30 -0.18842 0.02020 0.000001000.00000 47 D1 -0.03830 0.09725 0.000001000.00000 48 D2 -0.09154 0.08884 0.000001000.00000 49 D3 0.09868 -0.10799 0.000001000.00000 50 D4 0.04544 -0.11640 0.000001000.00000 51 D5 -0.01285 -0.08331 0.000001000.00000 52 D6 -0.06609 -0.09173 0.000001000.00000 53 D7 -0.00513 -0.00369 0.000001000.00000 54 D8 -0.07505 0.00302 0.000001000.00000 55 D9 0.10516 0.00365 0.000001000.00000 56 D10 -0.02671 -0.01641 0.000001000.00000 57 D11 -0.09663 -0.00970 0.000001000.00000 58 D12 0.08358 -0.00907 0.000001000.00000 59 D13 -0.00392 0.00568 0.000001000.00000 60 D14 -0.07384 0.01238 0.000001000.00000 61 D15 0.10637 0.01301 0.000001000.00000 62 D16 0.07163 0.15345 0.000001000.00000 63 D17 0.20991 -0.04027 0.000001000.00000 64 D18 0.14843 -0.00781 0.000001000.00000 65 D19 0.01550 0.15026 0.000001000.00000 66 D20 0.15378 -0.04347 0.000001000.00000 67 D21 0.09230 -0.01100 0.000001000.00000 68 D22 -0.00554 -0.01430 0.000001000.00000 69 D23 -0.01057 -0.00682 0.000001000.00000 70 D24 -0.00705 -0.01001 0.000001000.00000 71 D25 -0.00116 -0.01783 0.000001000.00000 72 D26 -0.00620 -0.01036 0.000001000.00000 73 D27 -0.00268 -0.01355 0.000001000.00000 74 D28 0.00384 -0.02237 0.000001000.00000 75 D29 -0.00120 -0.01489 0.000001000.00000 76 D30 0.00233 -0.01808 0.000001000.00000 77 D31 -0.10301 0.05370 0.000001000.00000 78 D32 -0.16562 0.05101 0.000001000.00000 79 D33 -0.01572 -0.11205 0.000001000.00000 80 D34 -0.07832 -0.11473 0.000001000.00000 81 D35 -0.15845 0.06833 0.000001000.00000 82 D36 -0.22106 0.06564 0.000001000.00000 83 D37 0.07240 0.05016 0.000001000.00000 84 D38 0.20006 -0.10415 0.000001000.00000 85 D39 -0.16055 0.11462 0.000001000.00000 86 D40 0.01383 0.03918 0.000001000.00000 87 D41 0.14150 -0.11512 0.000001000.00000 88 D42 -0.21911 0.10364 0.000001000.00000 RFO step: Lambda0=1.171801734D-06 Lambda=-2.92242324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458408 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 -0.00014 0.00000 -0.00061 -0.00061 2.02992 R2 2.02972 -0.00008 0.00000 -0.00045 -0.00045 2.02927 R3 2.61311 -0.00094 0.00000 -0.00379 -0.00379 2.60932 R4 4.03863 0.00000 0.00000 0.00994 0.00994 4.04857 R5 2.03416 0.00000 0.00000 0.00002 0.00002 2.03419 R6 2.61057 -0.00055 0.00000 -0.00124 -0.00124 2.60933 R7 2.02995 0.00004 0.00000 0.00005 0.00005 2.03000 R8 2.02964 -0.00007 0.00000 -0.00032 -0.00032 2.02932 R9 4.04239 0.00058 0.00000 0.00619 0.00619 4.04858 R10 2.03020 -0.00007 0.00000 -0.00027 -0.00027 2.02993 R11 2.02937 0.00001 0.00000 -0.00004 -0.00004 2.02933 R12 2.61033 -0.00036 0.00000 -0.00061 -0.00060 2.60973 R13 2.03373 0.00007 0.00000 0.00039 0.00039 2.03412 R14 2.61182 -0.00040 0.00000 -0.00178 -0.00178 2.61004 R15 2.03066 -0.00018 0.00000 -0.00097 -0.00097 2.02969 R16 2.02978 -0.00014 0.00000 -0.00067 -0.00067 2.02911 A1 1.99994 0.00013 0.00000 0.00247 0.00247 2.00241 A2 2.07496 0.00004 0.00000 -0.00002 -0.00002 2.07494 A3 1.60028 -0.00030 0.00000 -0.00344 -0.00344 1.59684 A4 2.08740 -0.00019 0.00000 0.00042 0.00042 2.08782 A5 1.76424 0.00007 0.00000 -0.00179 -0.00179 1.76246 A6 1.80291 0.00028 0.00000 -0.00038 -0.00039 1.80253 A7 2.04835 0.00007 0.00000 0.00173 0.00173 2.05008 A8 2.12628 -0.00030 0.00000 -0.00287 -0.00287 2.12340 A9 2.04753 0.00022 0.00000 0.00269 0.00269 2.05022 A10 2.07649 -0.00002 0.00000 -0.00149 -0.00150 2.07499 A11 2.08707 -0.00007 0.00000 0.00091 0.00091 2.08798 A12 1.80133 0.00026 0.00000 0.00092 0.00091 1.80225 A13 2.00155 0.00007 0.00000 0.00059 0.00060 2.00214 A14 1.59976 -0.00030 0.00000 -0.00448 -0.00448 1.59528 A15 1.76110 0.00006 0.00000 0.00322 0.00322 1.76432 A16 1.59510 -0.00007 0.00000 -0.00093 -0.00093 1.59417 A17 1.76186 0.00019 0.00000 0.00233 0.00233 1.76419 A18 1.80504 -0.00011 0.00000 -0.00163 -0.00163 1.80341 A19 2.00137 0.00004 0.00000 0.00072 0.00072 2.00209 A20 2.07362 0.00002 0.00000 0.00072 0.00072 2.07434 A21 2.08986 -0.00006 0.00000 -0.00122 -0.00122 2.08864 A22 2.05141 0.00007 0.00000 -0.00048 -0.00047 2.05093 A23 2.12138 -0.00021 0.00000 0.00141 0.00141 2.12280 A24 2.05120 0.00009 0.00000 -0.00079 -0.00079 2.05041 A25 1.80456 0.00013 0.00000 -0.00144 -0.00145 1.80311 A26 1.59212 0.00020 0.00000 0.00126 0.00127 1.59339 A27 1.76844 -0.00021 0.00000 -0.00432 -0.00433 1.76411 A28 2.07268 -0.00013 0.00000 0.00137 0.00137 2.07405 A29 2.09113 -0.00007 0.00000 -0.00276 -0.00277 2.08836 A30 1.99924 0.00014 0.00000 0.00404 0.00405 2.00329 D1 2.91264 0.00002 0.00000 0.00448 0.00448 2.91712 D2 -0.60717 0.00000 0.00000 0.00972 0.00972 -0.59745 D3 0.30665 0.00003 0.00000 -0.00213 -0.00213 0.30452 D4 3.07003 0.00001 0.00000 0.00310 0.00310 3.07313 D5 -1.63398 -0.00016 0.00000 0.00016 0.00016 -1.63383 D6 1.12939 -0.00017 0.00000 0.00539 0.00539 1.13479 D7 2.10580 -0.00006 0.00000 -0.00862 -0.00863 2.09717 D8 0.01173 -0.00001 0.00000 -0.01018 -0.01018 0.00155 D9 -2.00142 -0.00017 0.00000 -0.01411 -0.01411 -2.01553 D10 -2.16213 0.00001 0.00000 -0.00710 -0.00711 -2.16924 D11 2.02699 0.00006 0.00000 -0.00866 -0.00866 2.01832 D12 0.01383 -0.00010 0.00000 -0.01259 -0.01259 0.00124 D13 0.00728 -0.00006 0.00000 -0.00754 -0.00755 -0.00027 D14 -2.08679 -0.00001 0.00000 -0.00910 -0.00910 -2.09589 D15 2.18324 -0.00017 0.00000 -0.01303 -0.01303 2.17021 D16 0.60213 0.00000 0.00000 -0.00643 -0.00643 0.59570 D17 -3.06884 -0.00003 0.00000 -0.00624 -0.00624 -3.07508 D18 -1.13337 0.00020 0.00000 -0.00117 -0.00117 -1.13454 D19 -2.91751 -0.00005 0.00000 -0.00140 -0.00140 -2.91891 D20 -0.30529 -0.00007 0.00000 -0.00121 -0.00120 -0.30649 D21 1.63017 0.00015 0.00000 0.00387 0.00387 1.63404 D22 2.09828 -0.00002 0.00000 -0.00214 -0.00214 2.09613 D23 -2.16967 0.00002 0.00000 -0.00134 -0.00134 -2.17101 D24 0.00229 -0.00001 0.00000 -0.00235 -0.00235 -0.00006 D25 -0.00142 0.00004 0.00000 0.00055 0.00055 -0.00088 D26 2.01382 0.00008 0.00000 0.00135 0.00135 2.01517 D27 -2.09741 0.00005 0.00000 0.00034 0.00034 -2.09707 D28 -2.01781 0.00003 0.00000 0.00056 0.00056 -2.01725 D29 -0.00257 0.00007 0.00000 0.00136 0.00136 -0.00121 D30 2.16939 0.00004 0.00000 0.00035 0.00035 2.16974 D31 -1.63913 -0.00005 0.00000 0.00234 0.00234 -1.63679 D32 1.13057 -0.00018 0.00000 0.00262 0.00261 1.13318 D33 2.91282 0.00010 0.00000 0.00418 0.00418 2.91700 D34 -0.60067 -0.00003 0.00000 0.00446 0.00445 -0.59621 D35 0.30120 0.00008 0.00000 0.00351 0.00351 0.30472 D36 3.07090 -0.00005 0.00000 0.00379 0.00379 3.07469 D37 -1.13512 0.00007 0.00000 0.00219 0.00219 -1.13293 D38 0.59198 0.00035 0.00000 0.00328 0.00328 0.59526 D39 -3.08393 0.00027 0.00000 0.00995 0.00995 -3.07398 D40 1.63462 -0.00006 0.00000 0.00253 0.00253 1.63715 D41 -2.92146 0.00021 0.00000 0.00362 0.00362 -2.91784 D42 -0.31419 0.00014 0.00000 0.01029 0.01029 -0.30390 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.018067 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-1.404991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631879 -2.722639 0.039156 2 1 0 -0.109432 -2.907891 0.794149 3 1 0 1.054525 -3.605889 -0.401732 4 6 0 1.387126 -1.569175 0.114749 5 1 0 2.256443 -1.502768 -0.516609 6 6 0 0.860456 -0.388477 0.599695 7 1 0 0.131949 -0.430320 1.388046 8 1 0 1.457546 0.504001 0.587035 9 6 0 -0.647995 0.104534 -0.839562 10 1 0 -1.412828 0.073607 -0.085928 11 1 0 -0.342336 1.092554 -1.128693 12 6 0 -0.568470 -0.929836 -1.751122 13 1 0 0.055049 -0.783314 -2.616231 14 6 0 -0.876444 -2.229714 -1.400259 15 1 0 -1.654432 -2.401345 -0.679915 16 1 0 -0.744011 -3.018841 -2.116291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074186 0.000000 3 H 1.073845 1.808903 0.000000 4 C 1.380793 2.119772 2.127341 0.000000 5 H 2.106221 3.047921 2.425061 1.076445 0.000000 6 C 2.411382 2.706648 3.375242 1.380798 2.106314 7 H 2.706319 2.559168 3.760145 2.119846 3.048169 8 H 3.375367 3.760230 4.246326 2.127457 2.425570 9 C 3.225388 3.468972 4.105789 2.802451 3.335188 10 H 3.466333 3.370862 4.441425 3.252499 4.016714 11 H 4.107148 4.444674 4.955306 3.409104 3.723439 12 C 2.803582 3.256044 3.408258 2.777514 3.135667 13 H 3.338381 4.021389 3.724229 3.138512 3.126045 14 C 2.142412 2.421499 2.572850 2.802733 3.335307 15 H 2.418163 2.194648 2.977711 3.251934 4.016099 16 H 2.574249 2.980882 2.553247 3.408932 3.722926 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.073869 1.808807 0.000000 9 C 2.142416 2.420045 2.574502 0.000000 10 H 2.418971 2.193827 2.979457 1.074192 0.000000 11 H 2.574390 2.979608 2.555326 1.073876 1.808746 12 C 2.803790 3.254916 3.409928 1.381009 2.119601 13 H 3.338676 4.020541 3.726271 2.106917 3.048181 14 C 3.225956 3.468331 4.107317 2.411490 2.705635 15 H 3.466079 3.369356 4.441915 2.705149 2.556674 16 H 4.107275 4.443886 4.956334 3.375607 3.759378 11 12 13 14 15 11 H 0.000000 12 C 2.128055 0.000000 13 H 2.426843 1.076410 0.000000 14 C 3.375868 1.381172 2.106737 0.000000 15 H 3.759033 2.119466 3.047896 1.074066 0.000000 16 H 4.247383 2.127934 2.426111 1.073760 1.809238 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 1.070237 1.206576 -0.178661 2 1 0 1.098330 1.280572 -1.249927 3 1 0 1.273974 2.124227 0.340521 4 6 0 1.388212 0.001271 0.415242 5 1 0 1.560591 0.001641 1.477796 6 6 0 1.072645 -1.204804 -0.178392 7 1 0 1.099288 -1.278595 -1.249754 8 1 0 1.279811 -2.122094 0.340121 9 6 0 -1.069770 -1.206617 -0.178947 10 1 0 -1.094539 -1.279513 -1.250377 11 1 0 -1.275513 -2.124910 0.338369 12 6 0 -1.389300 -0.001265 0.414527 13 1 0 -1.565453 -0.001156 1.476426 14 6 0 -1.072175 1.204872 -0.179024 15 1 0 -1.096314 1.277161 -1.250383 16 1 0 -1.279272 2.122471 0.338743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377200 3.7563348 2.3808287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8501977412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000292 -0.000080 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797797 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072409 -0.000432438 -0.000391137 2 1 -0.000062123 -0.000008512 -0.000021139 3 1 -0.000041046 -0.000106346 0.000019167 4 6 0.000268997 -0.000055026 0.000123271 5 1 0.000025998 -0.000021818 0.000155005 6 6 -0.000062837 0.000507830 -0.000048653 7 1 0.000041292 -0.000011837 0.000034944 8 1 -0.000078804 0.000107874 -0.000044052 9 6 0.000191717 0.000277495 0.000172962 10 1 -0.000053415 0.000043392 -0.000013307 11 1 0.000059222 0.000026970 0.000041100 12 6 -0.000226312 -0.000101850 -0.000136458 13 1 -0.000101835 0.000045063 0.000008318 14 6 0.000301555 -0.000019808 0.000143264 15 1 -0.000175101 -0.000108632 -0.000056002 16 1 -0.000014900 -0.000142357 0.000012715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507830 RMS 0.000157526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544121 RMS 0.000115423 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07592 0.00423 0.01084 0.02083 0.02342 Eigenvalues --- 0.02481 0.04189 0.04446 0.05313 0.05586 Eigenvalues --- 0.06255 0.06336 0.06568 0.07002 0.07238 Eigenvalues --- 0.07946 0.08235 0.08448 0.08607 0.09430 Eigenvalues --- 0.09903 0.12716 0.14969 0.15208 0.15806 Eigenvalues --- 0.18911 0.19875 0.27308 0.36030 0.36034 Eigenvalues --- 0.36037 0.36042 0.36059 0.36060 0.36068 Eigenvalues --- 0.36264 0.36373 0.36940 0.39463 0.41632 Eigenvalues --- 0.45659 0.504551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 D19 R3 1 0.57681 -0.54359 0.15397 0.15241 -0.13992 R14 A3 R6 D39 D4 1 -0.13202 -0.12502 0.12234 0.11965 -0.11520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00114 -0.00555 0.00005 -0.07592 2 R2 0.00167 -0.00235 -0.00002 0.00423 3 R3 0.04938 -0.13992 0.00003 0.01084 4 R4 -0.53617 0.57681 -0.00001 0.02083 5 R5 -0.00014 -0.01002 -0.00006 0.02342 6 R6 -0.05414 0.12234 -0.00017 0.02481 7 R7 -0.00432 -0.00078 -0.00006 0.04189 8 R8 -0.00491 0.00008 0.00007 0.04446 9 R9 0.39357 -0.54359 0.00001 0.05313 10 R10 -0.00433 -0.00103 0.00005 0.05586 11 R11 -0.00490 0.00010 -0.00011 0.06255 12 R12 -0.06228 0.10674 0.00010 0.06336 13 R13 -0.00015 -0.00810 -0.00007 0.06568 14 R14 0.03059 -0.13202 -0.00005 0.07002 15 R15 0.00120 0.00061 0.00005 0.07238 16 R16 0.00154 0.00225 0.00011 0.07946 17 A1 -0.01655 0.01352 -0.00002 0.08235 18 A2 -0.01059 0.03773 0.00006 0.08448 19 A3 -0.03781 -0.12502 -0.00008 0.08607 20 A4 -0.03653 0.04795 0.00012 0.09430 21 A5 0.03479 0.00816 0.00011 0.09903 22 A6 0.12248 -0.08151 0.00004 0.12716 23 A7 -0.00868 0.00413 0.00000 0.14969 24 A8 -0.01505 0.01588 0.00005 0.15208 25 A9 0.00574 -0.02071 0.00005 0.15806 26 A10 0.01526 -0.04066 0.00003 0.18911 27 A11 0.03553 -0.03769 0.00004 0.19875 28 A12 -0.02102 0.11481 0.00057 0.27308 29 A13 0.01423 -0.01293 0.00000 0.36030 30 A14 -0.05922 0.08662 0.00000 0.36034 31 A15 -0.05047 -0.02267 -0.00001 0.36037 32 A16 -0.06381 0.10509 0.00008 0.36042 33 A17 -0.03647 -0.03187 0.00000 0.36059 34 A18 -0.03388 0.09432 -0.00001 0.36060 35 A19 0.01348 -0.01241 0.00007 0.36068 36 A20 0.02446 -0.04795 0.00014 0.36264 37 A21 0.02941 -0.02493 -0.00004 0.36373 38 A22 0.01191 -0.03179 -0.00028 0.36940 39 A23 -0.02426 0.02147 0.00027 0.39463 40 A24 -0.00803 0.00944 0.00012 0.41632 41 A25 0.17091 -0.10516 0.00055 0.45659 42 A26 0.01185 -0.08870 0.00046 0.50455 43 A27 0.08812 -0.01259 0.000001000.00000 44 A28 0.03732 0.03406 0.000001000.00000 45 A29 0.00301 0.04852 0.000001000.00000 46 A30 -0.18695 0.02201 0.000001000.00000 47 D1 -0.03798 0.10059 0.000001000.00000 48 D2 -0.09088 0.09397 0.000001000.00000 49 D3 0.09855 -0.10858 0.000001000.00000 50 D4 0.04565 -0.11520 0.000001000.00000 51 D5 -0.01323 -0.08428 0.000001000.00000 52 D6 -0.06613 -0.09090 0.000001000.00000 53 D7 -0.00621 -0.00974 0.000001000.00000 54 D8 -0.07630 -0.00262 0.000001000.00000 55 D9 0.10232 -0.00349 0.000001000.00000 56 D10 -0.02755 -0.02332 0.000001000.00000 57 D11 -0.09765 -0.01620 0.000001000.00000 58 D12 0.08097 -0.01707 0.000001000.00000 59 D13 -0.00479 0.00064 0.000001000.00000 60 D14 -0.07488 0.00776 0.000001000.00000 61 D15 0.10374 0.00688 0.000001000.00000 62 D16 0.07132 0.15397 0.000001000.00000 63 D17 0.20995 -0.03863 0.000001000.00000 64 D18 0.14923 -0.00415 0.000001000.00000 65 D19 0.01549 0.15241 0.000001000.00000 66 D20 0.15411 -0.04019 0.000001000.00000 67 D21 0.09340 -0.00571 0.000001000.00000 68 D22 -0.00561 -0.01836 0.000001000.00000 69 D23 -0.01069 -0.01093 0.000001000.00000 70 D24 -0.00715 -0.01416 0.000001000.00000 71 D25 -0.00103 -0.01986 0.000001000.00000 72 D26 -0.00611 -0.01242 0.000001000.00000 73 D27 -0.00258 -0.01566 0.000001000.00000 74 D28 0.00401 -0.02368 0.000001000.00000 75 D29 -0.00107 -0.01625 0.000001000.00000 76 D30 0.00247 -0.01948 0.000001000.00000 77 D31 -0.10318 0.05321 0.000001000.00000 78 D32 -0.16616 0.05207 0.000001000.00000 79 D33 -0.01522 -0.11208 0.000001000.00000 80 D34 -0.07819 -0.11323 0.000001000.00000 81 D35 -0.15844 0.06800 0.000001000.00000 82 D36 -0.22141 0.06686 0.000001000.00000 83 D37 0.07306 0.05313 0.000001000.00000 84 D38 0.20102 -0.10362 0.000001000.00000 85 D39 -0.15812 0.11965 0.000001000.00000 86 D40 0.01415 0.04362 0.000001000.00000 87 D41 0.14211 -0.11313 0.000001000.00000 88 D42 -0.21703 0.11014 0.000001000.00000 RFO step: Lambda0=3.602171947D-08 Lambda=-5.65610663D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122378 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 0.00003 0.00000 0.00008 0.00008 2.02999 R2 2.02927 0.00006 0.00000 0.00019 0.00019 2.02946 R3 2.60932 0.00054 0.00000 0.00180 0.00180 2.61112 R4 4.04857 -0.00004 0.00000 -0.00440 -0.00440 4.04417 R5 2.03419 -0.00007 0.00000 -0.00015 -0.00015 2.03404 R6 2.60933 0.00053 0.00000 0.00096 0.00096 2.61029 R7 2.03000 0.00000 0.00000 0.00000 0.00000 2.03001 R8 2.02932 0.00005 0.00000 0.00014 0.00014 2.02945 R9 4.04858 -0.00006 0.00000 -0.00276 -0.00276 4.04582 R10 2.02993 0.00003 0.00000 0.00007 0.00007 2.03000 R11 2.02933 0.00003 0.00000 0.00010 0.00010 2.02943 R12 2.60973 0.00036 0.00000 0.00049 0.00049 2.61022 R13 2.03412 -0.00006 0.00000 -0.00011 -0.00011 2.03401 R14 2.61004 0.00027 0.00000 0.00092 0.00092 2.61096 R15 2.02969 0.00011 0.00000 0.00030 0.00030 2.02999 R16 2.02911 0.00009 0.00000 0.00030 0.00030 2.02941 A1 2.00241 -0.00003 0.00000 -0.00043 -0.00043 2.00198 A2 2.07494 0.00001 0.00000 -0.00062 -0.00062 2.07431 A3 1.59684 -0.00010 0.00000 -0.00064 -0.00064 1.59620 A4 2.08782 0.00005 0.00000 0.00085 0.00085 2.08867 A5 1.76246 0.00009 0.00000 0.00054 0.00054 1.76300 A6 1.80253 -0.00005 0.00000 0.00034 0.00034 1.80287 A7 2.05008 -0.00010 0.00000 -0.00019 -0.00019 2.04989 A8 2.12340 0.00020 0.00000 0.00062 0.00062 2.12402 A9 2.05022 -0.00011 0.00000 -0.00032 -0.00032 2.04990 A10 2.07499 -0.00002 0.00000 -0.00065 -0.00065 2.07435 A11 2.08798 0.00006 0.00000 0.00090 0.00090 2.08887 A12 1.80225 -0.00001 0.00000 0.00026 0.00026 1.80250 A13 2.00214 -0.00002 0.00000 -0.00030 -0.00030 2.00184 A14 1.59528 -0.00004 0.00000 0.00001 0.00001 1.59529 A15 1.76432 -0.00001 0.00000 -0.00029 -0.00029 1.76403 A16 1.59417 0.00000 0.00000 0.00039 0.00039 1.59456 A17 1.76419 -0.00001 0.00000 -0.00014 -0.00014 1.76404 A18 1.80341 -0.00001 0.00000 0.00014 0.00014 1.80356 A19 2.00209 -0.00002 0.00000 -0.00026 -0.00026 2.00182 A20 2.07434 -0.00002 0.00000 0.00008 0.00008 2.07441 A21 2.08864 0.00004 0.00000 -0.00001 -0.00001 2.08863 A22 2.05093 -0.00015 0.00000 -0.00086 -0.00086 2.05007 A23 2.12280 0.00023 0.00000 0.00109 0.00109 2.12389 A24 2.05041 -0.00008 0.00000 -0.00046 -0.00046 2.04995 A25 1.80311 0.00004 0.00000 0.00059 0.00059 1.80370 A26 1.59339 0.00004 0.00000 0.00081 0.00081 1.59420 A27 1.76411 -0.00004 0.00000 -0.00052 -0.00052 1.76359 A28 2.07405 0.00001 0.00000 0.00032 0.00032 2.07436 A29 2.08836 0.00005 0.00000 -0.00014 -0.00014 2.08822 A30 2.00329 -0.00008 0.00000 -0.00063 -0.00063 2.00265 D1 2.91712 0.00004 0.00000 -0.00026 -0.00026 2.91686 D2 -0.59745 -0.00001 0.00000 -0.00003 -0.00003 -0.59748 D3 0.30452 -0.00001 0.00000 0.00028 0.00028 0.30480 D4 3.07313 -0.00006 0.00000 0.00052 0.00052 3.07364 D5 -1.63383 -0.00011 0.00000 -0.00103 -0.00103 -1.63486 D6 1.13479 -0.00016 0.00000 -0.00080 -0.00080 1.13399 D7 2.09717 -0.00001 0.00000 -0.00156 -0.00156 2.09561 D8 0.00155 -0.00003 0.00000 -0.00222 -0.00222 -0.00067 D9 -2.01553 0.00004 0.00000 -0.00170 -0.00170 -2.01723 D10 -2.16924 -0.00006 0.00000 -0.00208 -0.00208 -2.17132 D11 2.01832 -0.00008 0.00000 -0.00274 -0.00274 2.01558 D12 0.00124 -0.00001 0.00000 -0.00221 -0.00221 -0.00097 D13 -0.00027 0.00002 0.00000 -0.00079 -0.00079 -0.00106 D14 -2.09589 -0.00001 0.00000 -0.00144 -0.00144 -2.09734 D15 2.17021 0.00007 0.00000 -0.00092 -0.00092 2.16929 D16 0.59570 0.00009 0.00000 0.00141 0.00141 0.59711 D17 -3.07508 0.00013 0.00000 0.00121 0.00121 -3.07386 D18 -1.13454 0.00014 0.00000 0.00146 0.00146 -1.13308 D19 -2.91891 0.00004 0.00000 0.00167 0.00167 -2.91723 D20 -0.30649 0.00008 0.00000 0.00147 0.00147 -0.30502 D21 1.63404 0.00009 0.00000 0.00172 0.00172 1.63576 D22 2.09613 -0.00002 0.00000 -0.00012 -0.00012 2.09601 D23 -2.17101 -0.00003 0.00000 -0.00032 -0.00032 -2.17133 D24 -0.00006 0.00000 0.00000 -0.00034 -0.00034 -0.00040 D25 -0.00088 0.00001 0.00000 0.00051 0.00051 -0.00037 D26 2.01517 0.00000 0.00000 0.00031 0.00031 2.01547 D27 -2.09707 0.00003 0.00000 0.00029 0.00029 -2.09678 D28 -2.01725 0.00004 0.00000 0.00085 0.00085 -2.01640 D29 -0.00121 0.00003 0.00000 0.00065 0.00065 -0.00055 D30 2.16974 0.00006 0.00000 0.00063 0.00063 2.17038 D31 -1.63679 -0.00004 0.00000 -0.00017 -0.00017 -1.63696 D32 1.13318 -0.00007 0.00000 -0.00100 -0.00100 1.13218 D33 2.91700 -0.00003 0.00000 -0.00074 -0.00074 2.91625 D34 -0.59621 -0.00006 0.00000 -0.00157 -0.00157 -0.59779 D35 0.30472 -0.00004 0.00000 -0.00026 -0.00026 0.30446 D36 3.07469 -0.00007 0.00000 -0.00109 -0.00109 3.07360 D37 -1.13293 0.00005 0.00000 0.00139 0.00139 -1.13153 D38 0.59526 0.00012 0.00000 0.00281 0.00281 0.59808 D39 -3.07398 0.00005 0.00000 0.00169 0.00169 -3.07230 D40 1.63715 0.00001 0.00000 0.00048 0.00048 1.63763 D41 -2.91784 0.00008 0.00000 0.00190 0.00190 -2.91594 D42 -0.30390 0.00000 0.00000 0.00078 0.00078 -0.30313 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004707 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-2.810494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630975 -2.723194 0.038149 2 1 0 -0.110897 -2.907746 0.792821 3 1 0 1.053284 -3.607195 -0.401802 4 6 0 1.386885 -1.569072 0.114463 5 1 0 2.256803 -1.503116 -0.515978 6 6 0 0.860549 -0.387450 0.598967 7 1 0 0.132433 -0.429223 1.387686 8 1 0 1.457239 0.505376 0.585948 9 6 0 -0.647591 0.104966 -0.838642 10 1 0 -1.412295 0.074729 -0.084794 11 1 0 -0.341797 1.092875 -1.128205 12 6 0 -0.568856 -0.929834 -1.750171 13 1 0 0.054214 -0.782758 -2.615437 14 6 0 -0.875584 -2.230650 -1.399775 15 1 0 -1.654428 -2.403836 -0.680494 16 1 0 -0.741908 -3.019383 -2.116247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.073946 1.808776 0.000000 4 C 1.381746 2.120276 2.128794 0.000000 5 H 2.106884 3.048269 2.426652 1.076366 0.000000 6 C 2.413073 2.707984 3.377194 1.381305 2.106499 7 H 2.707784 2.560498 3.761614 2.119906 3.047971 8 H 3.377346 3.761816 4.248773 2.128517 2.426435 9 C 3.225211 3.467874 4.106574 2.801768 3.335498 10 H 3.466763 3.370312 4.442538 3.252260 4.017187 11 H 4.107196 4.443943 4.956267 3.408596 3.723804 12 C 2.802468 3.254024 3.408475 2.776762 3.136277 13 H 3.337584 4.019833 3.725019 3.137938 3.126986 14 C 2.140082 2.418819 2.571257 2.801673 3.335004 15 H 2.416920 2.192502 2.976146 3.252440 4.016975 16 H 2.571762 2.978810 2.550992 3.407525 3.721853 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.073941 1.808694 0.000000 9 C 2.140953 2.418746 2.572955 0.000000 10 H 2.418048 2.192795 2.978184 1.074231 0.000000 11 H 2.572960 2.978487 2.553431 1.073928 1.808672 12 C 2.802825 3.254008 3.409156 1.381267 2.119911 13 H 3.337490 4.019465 3.725136 2.106558 3.047965 14 C 3.225913 3.468599 4.107433 2.412873 2.707768 15 H 3.468132 3.371844 4.444082 2.707918 2.560620 16 H 4.106985 4.444204 4.956010 3.376793 3.761616 11 12 13 14 15 11 H 0.000000 12 C 2.128322 0.000000 13 H 2.426249 1.076351 0.000000 14 C 3.377055 1.381659 2.106834 0.000000 15 H 3.761706 2.120226 3.048172 1.074223 0.000000 16 H 4.248175 2.128420 2.426004 1.073919 1.809137 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 1.068998 1.207454 -0.178817 2 1 0 1.096003 1.280995 -1.250184 3 1 0 1.273461 2.125600 0.339414 4 6 0 1.387940 0.001227 0.414910 5 1 0 1.561777 0.001668 1.477145 6 6 0 1.071915 -1.205616 -0.178100 7 1 0 1.098746 -1.279502 -1.249452 8 1 0 1.278624 -2.123171 0.340277 9 6 0 -1.069038 -1.207249 -0.179019 10 1 0 -1.094048 -1.280778 -1.250439 11 1 0 -1.274805 -2.125391 0.338665 12 6 0 -1.388820 -0.001462 0.414037 13 1 0 -1.565206 -0.001905 1.475837 14 6 0 -1.071083 1.205623 -0.178389 15 1 0 -1.096499 1.279840 -1.249744 16 1 0 -1.277529 2.122783 0.340744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336111 3.7606058 2.3810627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8432810636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000077 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800368 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038490 0.000346696 -0.000249919 2 1 0.000036149 -0.000030707 0.000044533 3 1 0.000040702 0.000043626 0.000032445 4 6 0.000071014 -0.000218284 0.000362505 5 1 0.000039266 -0.000033084 0.000060352 6 6 0.000035502 -0.000174598 -0.000072827 7 1 0.000017889 0.000012635 0.000030910 8 1 -0.000003652 -0.000033679 -0.000067918 9 6 -0.000056146 -0.000044115 -0.000078407 10 1 -0.000029075 0.000022283 -0.000016569 11 1 0.000043462 -0.000025623 0.000001349 12 6 -0.000337880 -0.000024039 -0.000089151 13 1 -0.000030668 0.000007326 -0.000026802 14 6 0.000306910 0.000172599 0.000180710 15 1 -0.000099622 -0.000025157 -0.000119171 16 1 -0.000072340 0.000004122 0.000007958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362505 RMS 0.000125344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305548 RMS 0.000069613 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07394 -0.00307 0.01012 0.01650 0.02084 Eigenvalues --- 0.02386 0.04129 0.04369 0.05311 0.05556 Eigenvalues --- 0.06222 0.06307 0.06582 0.07078 0.07234 Eigenvalues --- 0.08019 0.08243 0.08490 0.08707 0.09526 Eigenvalues --- 0.09983 0.12701 0.14969 0.15246 0.15820 Eigenvalues --- 0.19049 0.20154 0.27376 0.36030 0.36035 Eigenvalues --- 0.36037 0.36044 0.36058 0.36060 0.36081 Eigenvalues --- 0.36288 0.36373 0.37023 0.39714 0.41612 Eigenvalues --- 0.45727 0.520811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 R3 D19 1 0.58724 -0.53395 0.14620 -0.14451 0.14424 R14 D41 D38 A3 R6 1 -0.13415 -0.12556 -0.12188 -0.12104 0.11927 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00115 -0.00612 -0.00006 -0.07394 2 R2 0.00170 -0.00275 -0.00010 -0.00307 3 R3 0.04963 -0.14451 0.00007 0.01012 4 R4 -0.53644 0.58724 -0.00010 0.01650 5 R5 -0.00016 -0.00887 0.00001 0.02084 6 R6 -0.05390 0.11927 0.00001 0.02386 7 R7 -0.00431 -0.00076 -0.00005 0.04129 8 R8 -0.00488 -0.00015 0.00002 0.04369 9 R9 0.39307 -0.53395 0.00000 0.05311 10 R10 -0.00431 -0.00141 0.00003 0.05556 11 R11 -0.00488 -0.00026 0.00002 0.06222 12 R12 -0.06215 0.10533 0.00001 0.06307 13 R13 -0.00016 -0.00745 0.00000 0.06582 14 R14 0.03068 -0.13415 0.00003 0.07078 15 R15 0.00125 -0.00081 0.00003 0.07234 16 R16 0.00159 0.00092 -0.00002 0.08019 17 A1 -0.01660 0.01474 0.00001 0.08243 18 A2 -0.01063 0.04128 0.00002 0.08490 19 A3 -0.03777 -0.12104 -0.00004 0.08707 20 A4 -0.03645 0.04458 -0.00003 0.09526 21 A5 0.03488 0.00511 -0.00003 0.09983 22 A6 0.12220 -0.08433 0.00003 0.12701 23 A7 -0.00868 0.00366 0.00000 0.14969 24 A8 -0.01492 0.01624 -0.00004 0.15246 25 A9 0.00567 -0.02070 0.00000 0.15820 26 A10 0.01515 -0.03749 0.00014 0.19049 27 A11 0.03566 -0.04058 -0.00031 0.20154 28 A12 -0.02107 0.11022 0.00000 0.27376 29 A13 0.01416 -0.01214 0.00000 0.36030 30 A14 -0.05907 0.08858 0.00002 0.36035 31 A15 -0.05048 -0.02146 0.00000 0.36037 32 A16 -0.06356 0.10281 0.00000 0.36044 33 A17 -0.03647 -0.03110 0.00000 0.36058 34 A18 -0.03400 0.09361 0.00000 0.36060 35 A19 0.01344 -0.01150 -0.00003 0.36081 36 A20 0.02448 -0.04822 -0.00002 0.36288 37 A21 0.02942 -0.02455 0.00000 0.36373 38 A22 0.01179 -0.02813 0.00004 0.37023 39 A23 -0.02419 0.01771 -0.00014 0.39714 40 A24 -0.00802 0.01119 0.00007 0.41612 41 A25 0.17079 -0.10755 0.00000 0.45727 42 A26 0.01205 -0.09591 -0.00049 0.52081 43 A27 0.08812 -0.00952 0.000001000.00000 44 A28 0.03727 0.03139 0.000001000.00000 45 A29 0.00306 0.05009 0.000001000.00000 46 A30 -0.18731 0.02656 0.000001000.00000 47 D1 -0.03793 0.10215 0.000001000.00000 48 D2 -0.09069 0.09525 0.000001000.00000 49 D3 0.09854 -0.11011 0.000001000.00000 50 D4 0.04578 -0.11701 0.000001000.00000 51 D5 -0.01341 -0.07837 0.000001000.00000 52 D6 -0.06618 -0.08527 0.000001000.00000 53 D7 -0.00642 -0.00027 0.000001000.00000 54 D8 -0.07679 0.01235 0.000001000.00000 55 D9 0.10211 0.00807 0.000001000.00000 56 D10 -0.02783 -0.01211 0.000001000.00000 57 D11 -0.09820 0.00052 0.000001000.00000 58 D12 0.08069 -0.00377 0.000001000.00000 59 D13 -0.00483 0.00566 0.000001000.00000 60 D14 -0.07520 0.01828 0.000001000.00000 61 D15 0.10370 0.01400 0.000001000.00000 62 D16 0.07135 0.14620 0.000001000.00000 63 D17 0.20985 -0.04394 0.000001000.00000 64 D18 0.14910 -0.01242 0.000001000.00000 65 D19 0.01567 0.14424 0.000001000.00000 66 D20 0.15417 -0.04589 0.000001000.00000 67 D21 0.09342 -0.01437 0.000001000.00000 68 D22 -0.00561 -0.01754 0.000001000.00000 69 D23 -0.01069 -0.00960 0.000001000.00000 70 D24 -0.00719 -0.01238 0.000001000.00000 71 D25 -0.00095 -0.02215 0.000001000.00000 72 D26 -0.00603 -0.01421 0.000001000.00000 73 D27 -0.00253 -0.01699 0.000001000.00000 74 D28 0.00410 -0.02735 0.000001000.00000 75 D29 -0.00098 -0.01941 0.000001000.00000 76 D30 0.00252 -0.02219 0.000001000.00000 77 D31 -0.10299 0.05206 0.000001000.00000 78 D32 -0.16597 0.05635 0.000001000.00000 79 D33 -0.01524 -0.11006 0.000001000.00000 80 D34 -0.07822 -0.10576 0.000001000.00000 81 D35 -0.15831 0.06748 0.000001000.00000 82 D36 -0.22129 0.07178 0.000001000.00000 83 D37 0.07310 0.04585 0.000001000.00000 84 D38 0.20145 -0.12188 0.000001000.00000 85 D39 -0.15802 0.10945 0.000001000.00000 86 D40 0.01415 0.04217 0.000001000.00000 87 D41 0.14250 -0.12556 0.000001000.00000 88 D42 -0.21697 0.10577 0.000001000.00000 RFO step: Lambda0=5.007034221D-08 Lambda=-3.07786526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08655704 RMS(Int)= 0.00394059 Iteration 2 RMS(Cart)= 0.00448379 RMS(Int)= 0.00085619 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00085615 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00125 0.00125 2.03125 R2 2.02946 -0.00003 0.00000 -0.00355 -0.00355 2.02592 R3 2.61112 -0.00031 0.00000 -0.01268 -0.01196 2.59916 R4 4.04417 0.00010 0.00000 -0.12086 -0.12088 3.92329 R5 2.03404 -0.00001 0.00000 0.00027 0.00027 2.03431 R6 2.61029 -0.00014 0.00000 -0.01880 -0.01852 2.59177 R7 2.03001 0.00001 0.00000 0.00147 0.00147 2.03148 R8 2.02945 -0.00003 0.00000 -0.00316 -0.00316 2.02629 R9 4.04582 0.00021 0.00000 -0.09224 -0.09227 3.95354 R10 2.03000 0.00001 0.00000 0.00139 0.00139 2.03140 R11 2.02943 -0.00001 0.00000 -0.00033 -0.00033 2.02910 R12 2.61022 -0.00008 0.00000 -0.01676 -0.01698 2.59323 R13 2.03401 0.00000 0.00000 0.00322 0.00322 2.03723 R14 2.61096 -0.00016 0.00000 0.00192 0.00122 2.61218 R15 2.02999 0.00000 0.00000 -0.00170 -0.00170 2.02829 R16 2.02941 -0.00002 0.00000 -0.00107 -0.00107 2.02834 A1 2.00198 0.00002 0.00000 -0.00787 -0.00906 1.99293 A2 2.07431 -0.00001 0.00000 -0.04465 -0.04558 2.02873 A3 1.59620 -0.00006 0.00000 0.01768 0.01928 1.61548 A4 2.08867 -0.00006 0.00000 0.00982 0.00839 2.09707 A5 1.76300 0.00004 0.00000 0.01770 0.01773 1.78073 A6 1.80287 0.00013 0.00000 0.04446 0.04265 1.84552 A7 2.04989 0.00003 0.00000 0.01803 0.01843 2.06832 A8 2.12402 -0.00013 0.00000 -0.04858 -0.04955 2.07447 A9 2.04990 0.00007 0.00000 0.02798 0.02847 2.07837 A10 2.07435 0.00002 0.00000 -0.01141 -0.01257 2.06178 A11 2.08887 -0.00005 0.00000 -0.01335 -0.01397 2.07490 A12 1.80250 0.00011 0.00000 0.05024 0.04911 1.85161 A13 2.00184 0.00002 0.00000 -0.00992 -0.01056 1.99128 A14 1.59529 -0.00008 0.00000 0.00498 0.00534 1.60063 A15 1.76403 -0.00001 0.00000 0.01090 0.01163 1.77566 A16 1.59456 -0.00002 0.00000 0.04199 0.04122 1.63578 A17 1.76404 0.00002 0.00000 -0.00007 0.00171 1.76575 A18 1.80356 0.00001 0.00000 0.01393 0.01213 1.81569 A19 2.00182 0.00001 0.00000 -0.01149 -0.01204 1.98978 A20 2.07441 0.00001 0.00000 0.00762 0.00719 2.08160 A21 2.08863 -0.00001 0.00000 -0.02324 -0.02352 2.06511 A22 2.05007 0.00004 0.00000 -0.00542 -0.00496 2.04511 A23 2.12389 -0.00009 0.00000 -0.00598 -0.00780 2.11608 A24 2.04995 0.00003 0.00000 -0.00583 -0.00611 2.04384 A25 1.80370 0.00006 0.00000 0.02867 0.02493 1.82863 A26 1.59420 0.00004 0.00000 0.00710 0.00841 1.60261 A27 1.76359 0.00002 0.00000 0.00799 0.00950 1.77310 A28 2.07436 -0.00001 0.00000 0.01155 0.01139 2.08575 A29 2.08822 -0.00001 0.00000 -0.03741 -0.03699 2.05123 A30 2.00265 -0.00004 0.00000 0.00497 0.00442 2.00707 D1 2.91686 -0.00005 0.00000 -0.02460 -0.02346 2.89340 D2 -0.59748 -0.00012 0.00000 -0.02579 -0.02484 -0.62231 D3 0.30480 0.00005 0.00000 0.06613 0.06582 0.37062 D4 3.07364 -0.00002 0.00000 0.06494 0.06444 3.13809 D5 -1.63486 -0.00005 0.00000 0.00824 0.00770 -1.62716 D6 1.13399 -0.00012 0.00000 0.00705 0.00632 1.14031 D7 2.09561 0.00000 0.00000 -0.17750 -0.17716 1.91845 D8 -0.00067 -0.00001 0.00000 -0.19628 -0.19617 -0.19684 D9 -2.01723 0.00001 0.00000 -0.20395 -0.20390 -2.22113 D10 -2.17132 0.00000 0.00000 -0.17941 -0.17940 -2.35072 D11 2.01558 -0.00001 0.00000 -0.19819 -0.19841 1.81718 D12 -0.00097 0.00002 0.00000 -0.20585 -0.20614 -0.20712 D13 -0.00106 0.00000 0.00000 -0.14352 -0.14328 -0.14434 D14 -2.09734 -0.00001 0.00000 -0.16230 -0.16229 -2.25963 D15 2.16929 0.00002 0.00000 -0.16997 -0.17002 1.99927 D16 0.59711 0.00010 0.00000 0.14423 0.14399 0.74109 D17 -3.07386 0.00008 0.00000 0.06957 0.07026 -3.00360 D18 -1.13308 0.00012 0.00000 0.11211 0.11281 -1.02028 D19 -2.91723 0.00003 0.00000 0.14102 0.14044 -2.77680 D20 -0.30502 0.00000 0.00000 0.06636 0.06672 -0.23830 D21 1.63576 0.00004 0.00000 0.10890 0.10926 1.74502 D22 2.09601 0.00001 0.00000 -0.07955 -0.08002 2.01599 D23 -2.17133 0.00001 0.00000 -0.08177 -0.08233 -2.25366 D24 -0.00040 0.00001 0.00000 -0.10186 -0.10272 -0.10312 D25 -0.00037 0.00000 0.00000 -0.07740 -0.07751 -0.07788 D26 2.01547 0.00000 0.00000 -0.07962 -0.07981 1.93566 D27 -2.09678 0.00000 0.00000 -0.09972 -0.10020 -2.19699 D28 -2.01640 -0.00001 0.00000 -0.06967 -0.06937 -2.08577 D29 -0.00055 0.00000 0.00000 -0.07189 -0.07167 -0.07223 D30 2.17038 -0.00001 0.00000 -0.09199 -0.09207 2.07831 D31 -1.63696 -0.00003 0.00000 0.04938 0.04820 -1.58876 D32 1.13218 -0.00010 0.00000 -0.00382 -0.00578 1.12640 D33 2.91625 -0.00001 0.00000 -0.01131 -0.01115 2.90511 D34 -0.59779 -0.00008 0.00000 -0.06451 -0.06513 -0.66292 D35 0.30446 -0.00001 0.00000 0.04803 0.04748 0.35194 D36 3.07360 -0.00008 0.00000 -0.00517 -0.00651 3.06710 D37 -1.13153 0.00006 0.00000 0.11846 0.11806 -1.01348 D38 0.59808 0.00014 0.00000 0.14776 0.14738 0.74545 D39 -3.07230 0.00000 0.00000 0.10615 0.10713 -2.96516 D40 1.63763 0.00000 0.00000 0.06534 0.06434 1.70197 D41 -2.91594 0.00008 0.00000 0.09465 0.09366 -2.82228 D42 -0.30313 -0.00007 0.00000 0.05303 0.05342 -0.24971 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.289335 0.001800 NO RMS Displacement 0.085921 0.001200 NO Predicted change in Energy=-8.971776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572525 -2.682151 0.042145 2 1 0 -0.180255 -2.754637 0.805986 3 1 0 0.952891 -3.627558 -0.290810 4 6 0 1.403289 -1.588016 0.109026 5 1 0 2.303900 -1.589945 -0.480690 6 6 0 0.887788 -0.390499 0.534748 7 1 0 0.219496 -0.397021 1.376764 8 1 0 1.496937 0.489274 0.466213 9 6 0 -0.673144 0.069106 -0.780259 10 1 0 -1.428222 0.003546 -0.017949 11 1 0 -0.420547 1.074648 -1.059590 12 6 0 -0.600329 -0.910566 -1.738431 13 1 0 0.007439 -0.707238 -2.605309 14 6 0 -0.827051 -2.237758 -1.425492 15 1 0 -1.641247 -2.495978 -0.775545 16 1 0 -0.594445 -2.970720 -2.174321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 H 1.072069 1.802491 0.000000 4 C 1.375417 2.086712 2.126608 0.000000 5 H 2.112801 3.030358 2.452172 1.076508 0.000000 6 C 2.365104 2.608339 3.341308 1.371505 2.115457 7 H 2.669767 2.458443 3.708779 2.104042 3.036107 8 H 3.330511 3.667611 4.221063 2.109854 2.423007 9 C 3.130089 3.276071 4.068031 2.801509 3.421255 10 H 3.349562 3.137493 4.350755 3.250637 4.084370 11 H 4.039004 4.266326 4.958639 3.432465 3.854581 12 C 2.772102 3.170350 3.448209 2.808295 3.236977 13 H 3.350912 3.982964 3.844353 3.176756 3.250679 14 C 2.076116 2.380127 2.527299 2.784120 3.333942 15 H 2.367290 2.168558 2.871409 3.297887 4.058574 16 H 2.521470 3.016699 2.524539 3.334139 3.629784 6 7 8 9 10 6 C 0.000000 7 H 1.075011 0.000000 8 H 1.072268 1.801799 0.000000 9 C 2.092125 2.380510 2.537614 0.000000 10 H 2.413431 2.195598 3.004480 1.074968 0.000000 11 H 2.529884 2.917411 2.519421 1.073753 1.802133 12 C 2.766280 3.261945 3.349408 1.372281 2.116853 13 H 3.276476 3.999763 3.617249 2.096833 3.043150 14 C 3.193052 3.512295 4.051687 2.400341 2.714043 15 H 3.542023 3.535593 4.505762 2.741697 2.620487 16 H 4.024128 4.460564 4.828856 3.345168 3.767145 11 12 13 14 15 11 H 0.000000 12 C 2.105759 0.000000 13 H 2.397402 1.078054 0.000000 14 C 3.357255 1.382306 2.104953 0.000000 15 H 3.784199 2.127014 3.043976 1.073324 0.000000 16 H 4.199747 2.105771 2.381463 1.073352 1.810455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972223 1.211755 -0.233896 2 1 0 0.960601 1.172390 -1.308001 3 1 0 1.198128 2.179737 0.167738 4 6 0 1.406497 0.077445 0.411487 5 1 0 1.655021 0.144355 1.456776 6 6 0 1.098898 -1.147373 -0.123516 7 1 0 1.187946 -1.272550 -1.187494 8 1 0 1.323704 -2.030571 0.441448 9 6 0 -0.989187 -1.227561 -0.225780 10 1 0 -1.004784 -1.273229 -1.299665 11 1 0 -1.185008 -2.167822 0.254332 12 6 0 -1.397475 -0.078078 0.402825 13 1 0 -1.583524 -0.136180 1.463113 14 6 0 -1.100135 1.167749 -0.117056 15 1 0 -1.197443 1.337069 -1.172464 16 1 0 -1.299571 2.023178 0.499831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6381496 3.8178623 2.4295564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5791583757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.000835 -0.003089 -0.021488 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600245081 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002509518 -0.011330913 0.005448810 2 1 -0.001656047 -0.002152227 -0.000794324 3 1 0.000009569 -0.001519553 -0.002187066 4 6 0.004703525 -0.001678167 -0.007400474 5 1 -0.001558777 0.001099189 -0.001593771 6 6 0.003167625 0.012619204 0.009622943 7 1 -0.002314121 0.000856126 -0.002149691 8 1 0.000870816 0.002259984 0.001256667 9 6 -0.005885570 0.011597684 -0.001206940 10 1 0.001381716 -0.001574441 0.001043172 11 1 0.000567238 0.001540797 0.001593396 12 6 0.005780179 -0.003255121 -0.002613070 13 1 -0.000030463 -0.000179554 0.001159906 14 6 0.000883679 -0.005759740 -0.002355326 15 1 -0.000203396 0.000016975 0.000523133 16 1 -0.003206455 -0.002540245 -0.000347362 ------------------------------------------------------------------- Cartesian Forces: Max 0.012619204 RMS 0.004172312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015439779 RMS 0.003139217 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07396 0.00109 0.01217 0.01921 0.02095 Eigenvalues --- 0.02415 0.04141 0.04346 0.05282 0.05378 Eigenvalues --- 0.06166 0.06467 0.06698 0.07037 0.07287 Eigenvalues --- 0.08121 0.08402 0.08629 0.08835 0.09728 Eigenvalues --- 0.10227 0.12819 0.14851 0.15059 0.16205 Eigenvalues --- 0.19340 0.20267 0.27383 0.36030 0.36035 Eigenvalues --- 0.36038 0.36044 0.36059 0.36060 0.36088 Eigenvalues --- 0.36291 0.36373 0.37037 0.39772 0.41619 Eigenvalues --- 0.45868 0.525151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 D16 1 0.59605 -0.53080 -0.14469 -0.13427 0.13267 D19 D41 D38 A3 R6 1 0.13216 -0.12989 -0.12781 -0.12495 0.11873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00194 -0.00621 -0.00203 -0.07396 2 R2 0.00207 -0.00266 0.00070 0.00109 3 R3 0.05072 -0.14469 0.00320 0.01217 4 R4 -0.50975 0.59605 0.00553 0.01921 5 R5 -0.00007 -0.00885 -0.00143 0.02095 6 R6 -0.07381 0.11873 -0.00078 0.02415 7 R7 -0.00354 -0.00082 -0.00005 0.04141 8 R8 -0.00451 -0.00010 0.00199 0.04346 9 R9 0.40509 -0.53080 0.00069 0.05282 10 R10 -0.00354 -0.00147 -0.00085 0.05378 11 R11 -0.00426 -0.00030 -0.00087 0.06166 12 R12 -0.04241 0.10644 0.00009 0.06467 13 R13 0.00019 -0.00755 -0.00045 0.06698 14 R14 0.04446 -0.13427 0.00028 0.07037 15 R15 0.00183 -0.00079 -0.00201 0.07287 16 R16 0.00214 0.00084 -0.00098 0.08121 17 A1 -0.01925 0.02061 -0.00070 0.08402 18 A2 -0.00557 0.04765 -0.00048 0.08629 19 A3 -0.01699 -0.12495 -0.00058 0.08835 20 A4 -0.05738 0.05137 0.00161 0.09728 21 A5 0.03624 0.00431 0.00224 0.10227 22 A6 0.11513 -0.08618 -0.00018 0.12819 23 A7 -0.01802 0.00648 -0.00151 0.14851 24 A8 0.00876 0.01135 0.00053 0.15059 25 A9 -0.00215 -0.01850 0.00067 0.16205 26 A10 0.02072 -0.04381 0.00041 0.19340 27 A11 0.03858 -0.03963 0.00475 0.20267 28 A12 -0.05448 0.10542 0.01009 0.27383 29 A13 0.01515 -0.01585 0.00012 0.36030 30 A14 -0.03757 0.08869 0.00000 0.36035 31 A15 -0.03720 -0.02238 0.00058 0.36038 32 A16 -0.06244 0.09773 0.00023 0.36044 33 A17 -0.04343 -0.02996 0.00017 0.36059 34 A18 -0.01063 0.09366 0.00041 0.36060 35 A19 0.01968 -0.01377 0.00211 0.36088 36 A20 0.01898 -0.04953 0.00135 0.36291 37 A21 0.02572 -0.02845 0.00000 0.36373 38 A22 -0.02425 -0.03024 -0.00391 0.37037 39 A23 -0.03167 0.02363 0.00617 0.39772 40 A24 0.00583 0.00870 0.00306 0.41619 41 A25 0.16051 -0.10891 0.01345 0.45868 42 A26 0.04727 -0.09405 0.02052 0.52515 43 A27 -0.04939 -0.01266 0.000001000.00000 44 A28 0.06949 0.03709 0.000001000.00000 45 A29 0.06232 0.05232 0.000001000.00000 46 A30 -0.23204 0.02942 0.000001000.00000 47 D1 -0.02926 0.09811 0.000001000.00000 48 D2 -0.06272 0.09219 0.000001000.00000 49 D3 0.11478 -0.10992 0.000001000.00000 50 D4 0.08132 -0.11585 0.000001000.00000 51 D5 0.01268 -0.07892 0.000001000.00000 52 D6 -0.02078 -0.08484 0.000001000.00000 53 D7 -0.01491 0.00821 0.000001000.00000 54 D8 -0.13515 0.02141 0.000001000.00000 55 D9 0.09896 0.01575 0.000001000.00000 56 D10 -0.03371 -0.00197 0.000001000.00000 57 D11 -0.15396 0.01123 0.000001000.00000 58 D12 0.08016 0.00557 0.000001000.00000 59 D13 -0.02640 0.01812 0.000001000.00000 60 D14 -0.14665 0.03132 0.000001000.00000 61 D15 0.08747 0.02566 0.000001000.00000 62 D16 0.05254 0.13267 0.000001000.00000 63 D17 0.18762 -0.04608 0.000001000.00000 64 D18 0.12215 -0.01976 0.000001000.00000 65 D19 0.01547 0.13216 0.000001000.00000 66 D20 0.15056 -0.04658 0.000001000.00000 67 D21 0.08508 -0.02027 0.000001000.00000 68 D22 -0.00905 -0.01353 0.000001000.00000 69 D23 -0.01149 -0.00834 0.000001000.00000 70 D24 -0.00589 -0.01518 0.000001000.00000 71 D25 -0.00692 -0.01932 0.000001000.00000 72 D26 -0.00936 -0.01413 0.000001000.00000 73 D27 -0.00376 -0.02097 0.000001000.00000 74 D28 -0.00855 -0.02167 0.000001000.00000 75 D29 -0.01099 -0.01648 0.000001000.00000 76 D30 -0.00539 -0.02332 0.000001000.00000 77 D31 -0.04863 0.04864 0.000001000.00000 78 D32 -0.17669 0.05563 0.000001000.00000 79 D33 0.02627 -0.10953 0.000001000.00000 80 D34 -0.10180 -0.10254 0.000001000.00000 81 D35 -0.09704 0.06137 0.000001000.00000 82 D36 -0.22510 0.06836 0.000001000.00000 83 D37 0.10638 0.04015 0.000001000.00000 84 D38 0.29019 -0.12781 0.000001000.00000 85 D39 0.02939 0.10258 0.000001000.00000 86 D40 -0.02859 0.03807 0.000001000.00000 87 D41 0.15522 -0.12989 0.000001000.00000 88 D42 -0.10558 0.10050 0.000001000.00000 RFO step: Lambda0=5.585606345D-05 Lambda=-4.24573060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03394412 RMS(Int)= 0.00094325 Iteration 2 RMS(Cart)= 0.00110880 RMS(Int)= 0.00034581 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00034581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00074 0.00000 0.00007 0.00007 2.03132 R2 2.02592 0.00202 0.00000 0.00413 0.00413 2.03005 R3 2.59916 0.01356 0.00000 0.01782 0.01808 2.61724 R4 3.92329 -0.00001 0.00000 0.11173 0.11174 4.03503 R5 2.03431 -0.00043 0.00000 -0.00183 -0.00183 2.03247 R6 2.59177 0.01544 0.00000 0.02945 0.02956 2.62133 R7 2.03148 -0.00025 0.00000 -0.00159 -0.00159 2.02989 R8 2.02629 0.00227 0.00000 0.00475 0.00475 2.03104 R9 3.95354 0.00200 0.00000 0.08063 0.08060 4.03415 R10 2.03140 -0.00013 0.00000 -0.00121 -0.00121 2.03019 R11 2.02910 0.00116 0.00000 0.00180 0.00180 2.03090 R12 2.59323 0.01083 0.00000 0.01947 0.01938 2.61261 R13 2.03723 -0.00098 0.00000 -0.00350 -0.00350 2.03373 R14 2.61218 0.00852 0.00000 0.00605 0.00580 2.61798 R15 2.02829 0.00047 0.00000 0.00121 0.00121 2.02950 R16 2.02834 0.00128 0.00000 0.00275 0.00275 2.03109 A1 1.99293 -0.00088 0.00000 0.00677 0.00593 1.99886 A2 2.02873 0.00112 0.00000 0.03290 0.03209 2.06082 A3 1.61548 0.00094 0.00000 -0.00962 -0.00902 1.60646 A4 2.09707 0.00159 0.00000 0.00592 0.00416 2.10123 A5 1.78073 -0.00039 0.00000 -0.02394 -0.02443 1.75630 A6 1.84552 -0.00356 0.00000 -0.04010 -0.03954 1.80598 A7 2.06832 -0.00246 0.00000 -0.01633 -0.01641 2.05191 A8 2.07447 0.00680 0.00000 0.04541 0.04573 2.12020 A9 2.07837 -0.00388 0.00000 -0.02796 -0.02807 2.05030 A10 2.06178 0.00095 0.00000 0.01689 0.01604 2.07781 A11 2.07490 0.00146 0.00000 0.00726 0.00680 2.08170 A12 1.85161 -0.00405 0.00000 -0.03441 -0.03379 1.81782 A13 1.99128 -0.00067 0.00000 0.00598 0.00567 1.99695 A14 1.60063 -0.00024 0.00000 -0.01605 -0.01593 1.58471 A15 1.77566 0.00132 0.00000 -0.00033 -0.00057 1.77509 A16 1.63578 -0.00019 0.00000 -0.01973 -0.02027 1.61552 A17 1.76575 -0.00074 0.00000 -0.00817 -0.00784 1.75791 A18 1.81569 -0.00159 0.00000 -0.02056 -0.02037 1.79532 A19 1.98978 -0.00011 0.00000 0.00957 0.00927 1.99905 A20 2.08160 -0.00036 0.00000 -0.00996 -0.01051 2.07110 A21 2.06511 0.00186 0.00000 0.02703 0.02664 2.09175 A22 2.04511 -0.00303 0.00000 -0.00417 -0.00455 2.04056 A23 2.11608 0.00665 0.00000 0.02186 0.02146 2.13754 A24 2.04384 -0.00283 0.00000 0.00118 0.00069 2.04453 A25 1.82863 -0.00086 0.00000 -0.02236 -0.02253 1.80610 A26 1.60261 0.00030 0.00000 -0.00273 -0.00259 1.60003 A27 1.77310 0.00090 0.00000 -0.00179 -0.00168 1.77141 A28 2.08575 0.00029 0.00000 -0.00351 -0.00372 2.08203 A29 2.05123 0.00061 0.00000 0.02256 0.02253 2.07376 A30 2.00707 -0.00112 0.00000 -0.00503 -0.00514 2.00193 D1 2.89340 0.00135 0.00000 0.04648 0.04684 2.94024 D2 -0.62231 0.00181 0.00000 0.04362 0.04418 -0.57813 D3 0.37062 -0.00140 0.00000 -0.03283 -0.03307 0.33755 D4 3.13809 -0.00094 0.00000 -0.03569 -0.03573 3.10236 D5 -1.62716 0.00091 0.00000 0.02541 0.02521 -1.60195 D6 1.14031 0.00137 0.00000 0.02255 0.02255 1.16286 D7 1.91845 0.00122 0.00000 0.06248 0.06261 1.98105 D8 -0.19684 0.00099 0.00000 0.07147 0.07152 -0.12532 D9 -2.22113 0.00195 0.00000 0.07756 0.07765 -2.14348 D10 -2.35072 0.00049 0.00000 0.06340 0.06313 -2.28759 D11 1.81718 0.00026 0.00000 0.07239 0.07204 1.88922 D12 -0.20712 0.00122 0.00000 0.07847 0.07818 -0.12894 D13 -0.14434 0.00043 0.00000 0.03906 0.03926 -0.10508 D14 -2.25963 0.00020 0.00000 0.04804 0.04817 -2.21146 D15 1.99927 0.00116 0.00000 0.05413 0.05431 2.05357 D16 0.74109 -0.00330 0.00000 -0.08272 -0.08297 0.65812 D17 -3.00360 -0.00050 0.00000 -0.02806 -0.02811 -3.03171 D18 -1.02028 -0.00096 0.00000 -0.04950 -0.04952 -1.06980 D19 -2.77680 -0.00252 0.00000 -0.08297 -0.08312 -2.85992 D20 -0.23830 0.00028 0.00000 -0.02830 -0.02826 -0.26657 D21 1.74502 -0.00018 0.00000 -0.04974 -0.04967 1.69535 D22 2.01599 -0.00037 0.00000 -0.01083 -0.01076 2.00522 D23 -2.25366 -0.00066 0.00000 -0.00722 -0.00729 -2.26095 D24 -0.10312 0.00044 0.00000 0.01095 0.01077 -0.09235 D25 -0.07788 -0.00048 0.00000 -0.01621 -0.01630 -0.09418 D26 1.93566 -0.00077 0.00000 -0.01260 -0.01283 1.92284 D27 -2.19699 0.00033 0.00000 0.00557 0.00523 -2.19175 D28 -2.08577 0.00009 0.00000 -0.01842 -0.01826 -2.10402 D29 -0.07223 -0.00019 0.00000 -0.01481 -0.01478 -0.08701 D30 2.07831 0.00090 0.00000 0.00336 0.00328 2.08159 D31 -1.58876 -0.00013 0.00000 -0.00732 -0.00735 -1.59610 D32 1.12640 0.00113 0.00000 0.04151 0.04142 1.16782 D33 2.90511 0.00124 0.00000 0.03324 0.03312 2.93823 D34 -0.66292 0.00250 0.00000 0.08207 0.08189 -0.58103 D35 0.35194 -0.00124 0.00000 -0.01836 -0.01856 0.33338 D36 3.06710 0.00003 0.00000 0.03047 0.03020 3.09730 D37 -1.01348 -0.00099 0.00000 -0.06113 -0.06154 -1.07501 D38 0.74545 -0.00105 0.00000 -0.07975 -0.07991 0.66554 D39 -2.96516 -0.00183 0.00000 -0.05512 -0.05512 -3.02028 D40 1.70197 0.00023 0.00000 -0.01358 -0.01387 1.68810 D41 -2.82228 0.00016 0.00000 -0.03220 -0.03224 -2.85452 D42 -0.24971 -0.00061 0.00000 -0.00758 -0.00746 -0.25717 Item Value Threshold Converged? Maximum Force 0.015440 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.151207 0.001800 NO RMS Displacement 0.034129 0.001200 NO Predicted change in Energy=-2.358993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596336 -2.716799 0.064030 2 1 0 -0.164143 -2.834652 0.814530 3 1 0 0.987951 -3.639342 -0.322725 4 6 0 1.392003 -1.584304 0.114496 5 1 0 2.264963 -1.560954 -0.513341 6 6 0 0.896114 -0.370208 0.566428 7 1 0 0.204525 -0.362687 1.388311 8 1 0 1.511688 0.507985 0.495711 9 6 0 -0.677095 0.092421 -0.800418 10 1 0 -1.428635 0.015006 -0.036628 11 1 0 -0.417436 1.099680 -1.070599 12 6 0 -0.577657 -0.918844 -1.737893 13 1 0 0.044072 -0.728699 -2.595512 14 6 0 -0.848712 -2.243229 -1.434919 15 1 0 -1.660124 -2.474813 -0.770558 16 1 0 -0.644824 -2.996073 -2.174423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 H 1.074256 1.807815 0.000000 4 C 1.384983 2.115422 2.139532 0.000000 5 H 2.110368 3.047311 2.446792 1.075539 0.000000 6 C 2.418421 2.694287 3.389139 1.387148 2.111285 7 H 2.729300 2.564323 3.778606 2.127218 3.049185 8 H 3.379859 3.752769 4.259630 2.130099 2.422006 9 C 3.203219 3.382149 4.114197 2.815962 3.387000 10 H 3.401970 3.231711 4.390444 3.246018 4.043955 11 H 4.108604 4.369993 4.999275 3.447070 3.819001 12 C 2.803182 3.218102 3.443100 2.784555 3.161064 13 H 3.366110 4.013325 3.811602 3.145332 3.156016 14 C 2.135246 2.424548 2.561139 2.802797 3.318098 15 H 2.417996 2.209061 2.927283 3.300274 4.038268 16 H 2.574712 3.031658 2.551183 3.373560 3.644944 6 7 8 9 10 6 C 0.000000 7 H 1.074170 0.000000 8 H 1.074781 1.806510 0.000000 9 C 2.134779 2.403104 2.577483 0.000000 10 H 2.432391 2.200072 3.028517 1.074328 0.000000 11 H 2.562390 2.927728 2.554398 1.074705 1.807799 12 C 2.789785 3.270210 3.374936 1.382535 2.119090 13 H 3.294291 4.003817 3.638535 2.101590 3.044642 14 C 3.249310 3.551953 4.107067 2.426377 2.718668 15 H 3.570889 3.549466 4.534414 2.749169 2.606039 16 H 4.096574 4.511008 4.904955 3.380492 3.775066 11 12 13 14 15 11 H 0.000000 12 C 2.131992 0.000000 13 H 2.425142 1.076202 0.000000 14 C 3.390246 1.385374 2.106619 0.000000 15 H 3.796221 2.128030 3.046909 1.073963 0.000000 16 H 4.247979 2.123665 2.406840 1.074807 1.809249 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 1.009108 1.240323 -0.225567 2 1 0 0.998519 1.251483 -1.300384 3 1 0 1.200209 2.194984 0.228446 4 6 0 1.395194 0.072139 0.410407 5 1 0 1.586695 0.120899 1.467636 6 6 0 1.118940 -1.173834 -0.133114 7 1 0 1.181983 -1.304198 -1.197479 8 1 0 1.342950 -2.057156 0.436725 9 6 0 -1.012880 -1.244060 -0.220814 10 1 0 -1.015756 -1.275694 -1.294673 11 1 0 -1.201467 -2.189540 0.254047 12 6 0 -1.385669 -0.071189 0.409109 13 1 0 -1.559956 -0.122045 1.469887 14 6 0 -1.123048 1.178077 -0.129061 15 1 0 -1.206686 1.321239 -1.190148 16 1 0 -1.336361 2.051289 0.460184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5114390 3.7629819 2.3750818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5642892496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000805 0.001399 0.000839 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602303487 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243633 0.003126046 0.001677907 2 1 -0.000233799 -0.000467576 -0.000428545 3 1 0.000620379 0.000941468 -0.000526105 4 6 -0.003220976 0.000661548 0.000512525 5 1 0.000175938 -0.000066819 -0.000689421 6 6 0.001007683 -0.003120823 -0.000328471 7 1 -0.000525224 -0.000440113 -0.000439153 8 1 -0.000014189 -0.000525549 0.000307470 9 6 -0.000802260 -0.001885372 -0.001529861 10 1 0.000188831 -0.000079658 0.000600351 11 1 0.000424168 -0.000814190 -0.000151734 12 6 -0.000015005 -0.000325827 -0.000220953 13 1 0.000623767 -0.000204620 -0.000068624 14 6 0.000937950 0.003027694 -0.000172231 15 1 0.000704831 0.000072431 0.001149326 16 1 -0.001115726 0.000101360 0.000307516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220976 RMS 0.001129786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004120329 RMS 0.000877782 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07170 0.00021 0.00869 0.01818 0.02074 Eigenvalues --- 0.02372 0.04124 0.04359 0.05327 0.05515 Eigenvalues --- 0.06225 0.06338 0.06614 0.07082 0.07241 Eigenvalues --- 0.08052 0.08271 0.08510 0.08733 0.09540 Eigenvalues --- 0.10034 0.12735 0.14953 0.15269 0.15864 Eigenvalues --- 0.19256 0.20155 0.27815 0.36030 0.36035 Eigenvalues --- 0.36040 0.36044 0.36059 0.36063 0.36095 Eigenvalues --- 0.36294 0.36373 0.37114 0.39840 0.41697 Eigenvalues --- 0.46096 0.537171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 D19 D16 1 0.58597 -0.53592 -0.14297 0.13844 0.13741 D38 D41 R14 A3 R6 1 -0.13583 -0.13497 -0.13265 -0.11883 0.11703 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00188 -0.00640 -0.00010 -0.07170 2 R2 0.00236 -0.00283 0.00214 0.00021 3 R3 0.05136 -0.14297 -0.00050 0.00869 4 R4 -0.51271 0.58597 0.00054 0.01818 5 R5 -0.00026 -0.00789 -0.00009 0.02074 6 R6 -0.07164 0.11703 -0.00011 0.02372 7 R7 -0.00384 -0.00070 0.00054 0.04124 8 R8 -0.00425 -0.00029 -0.00012 0.04359 9 R9 0.41397 -0.53592 -0.00021 0.05327 10 R10 -0.00381 -0.00173 -0.00068 0.05515 11 R11 -0.00426 -0.00033 -0.00034 0.06225 12 R12 -0.04299 0.10462 -0.00036 0.06338 13 R13 -0.00014 -0.00692 0.00000 0.06614 14 R14 0.04521 -0.13265 -0.00049 0.07082 15 R15 0.00184 -0.00149 -0.00049 0.07241 16 R16 0.00233 0.00052 0.00018 0.08052 17 A1 -0.01640 0.01478 -0.00012 0.08271 18 A2 -0.00145 0.04170 -0.00014 0.08510 19 A3 -0.02391 -0.11883 -0.00087 0.08733 20 A4 -0.05054 0.04706 -0.00011 0.09540 21 A5 0.03366 0.00282 0.00001 0.10034 22 A6 0.11825 -0.08759 -0.00065 0.12735 23 A7 -0.01810 0.00509 -0.00018 0.14953 24 A8 0.00833 0.01402 -0.00041 0.15269 25 A9 -0.00255 -0.01904 -0.00141 0.15864 26 A10 0.01881 -0.03946 0.00022 0.19256 27 A11 0.03756 -0.03779 0.00007 0.20155 28 A12 -0.05341 0.10301 -0.00292 0.27815 29 A13 0.01378 -0.01378 -0.00010 0.36030 30 A14 -0.04205 0.09280 0.00012 0.36035 31 A15 -0.03870 -0.02282 0.00021 0.36040 32 A16 -0.06687 0.10070 0.00014 0.36044 33 A17 -0.04489 -0.02983 0.00011 0.36059 34 A18 -0.01110 0.09384 -0.00035 0.36063 35 A19 0.01809 -0.01197 -0.00042 0.36095 36 A20 0.01740 -0.04634 -0.00022 0.36294 37 A21 0.02642 -0.02653 -0.00020 0.36373 38 A22 -0.01981 -0.02923 0.00153 0.37114 39 A23 -0.02623 0.02227 0.00139 0.39840 40 A24 0.00347 0.00939 -0.00101 0.41697 41 A25 0.16107 -0.10917 -0.00260 0.46096 42 A26 0.04203 -0.09967 -0.00604 0.53717 43 A27 -0.04567 -0.01107 0.000001000.00000 44 A28 0.06920 0.03231 0.000001000.00000 45 A29 0.06037 0.05116 0.000001000.00000 46 A30 -0.22321 0.03173 0.000001000.00000 47 D1 -0.02870 0.10220 0.000001000.00000 48 D2 -0.06612 0.09827 0.000001000.00000 49 D3 0.11457 -0.11217 0.000001000.00000 50 D4 0.07715 -0.11610 0.000001000.00000 51 D5 0.01144 -0.07529 0.000001000.00000 52 D6 -0.02598 -0.07922 0.000001000.00000 53 D7 -0.01157 0.00905 0.000001000.00000 54 D8 -0.12461 0.02410 0.000001000.00000 55 D9 0.10088 0.01677 0.000001000.00000 56 D10 -0.02944 -0.00213 0.000001000.00000 57 D11 -0.14248 0.01291 0.000001000.00000 58 D12 0.08301 0.00558 0.000001000.00000 59 D13 -0.02389 0.01615 0.000001000.00000 60 D14 -0.13693 0.03119 0.000001000.00000 61 D15 0.08856 0.02386 0.000001000.00000 62 D16 0.05078 0.13741 0.000001000.00000 63 D17 0.19420 -0.04747 0.000001000.00000 64 D18 0.12672 -0.02192 0.000001000.00000 65 D19 0.01018 0.13844 0.000001000.00000 66 D20 0.15360 -0.04644 0.000001000.00000 67 D21 0.08612 -0.02088 0.000001000.00000 68 D22 -0.01142 -0.01384 0.000001000.00000 69 D23 -0.01459 -0.00703 0.000001000.00000 70 D24 -0.00810 -0.01209 0.000001000.00000 71 D25 -0.00971 -0.01732 0.000001000.00000 72 D26 -0.01288 -0.01051 0.000001000.00000 73 D27 -0.00639 -0.01557 0.000001000.00000 74 D28 -0.00961 -0.02244 0.000001000.00000 75 D29 -0.01278 -0.01563 0.000001000.00000 76 D30 -0.00630 -0.02069 0.000001000.00000 77 D31 -0.05271 0.04773 0.000001000.00000 78 D32 -0.17930 0.05639 0.000001000.00000 79 D33 0.02751 -0.11243 0.000001000.00000 80 D34 -0.09908 -0.10377 0.000001000.00000 81 D35 -0.10404 0.06408 0.000001000.00000 82 D36 -0.23062 0.07274 0.000001000.00000 83 D37 0.10941 0.03900 0.000001000.00000 84 D38 0.28144 -0.13583 0.000001000.00000 85 D39 0.02686 0.10326 0.000001000.00000 86 D40 -0.02218 0.03986 0.000001000.00000 87 D41 0.14986 -0.13497 0.000001000.00000 88 D42 -0.10473 0.10412 0.000001000.00000 RFO step: Lambda0=1.262995694D-07 Lambda=-2.15243408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10018693 RMS(Int)= 0.01607376 Iteration 2 RMS(Cart)= 0.01444549 RMS(Int)= 0.00134071 Iteration 3 RMS(Cart)= 0.00020469 RMS(Int)= 0.00132493 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00132493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 -0.00008 0.00000 -0.00267 -0.00267 2.02865 R2 2.03005 -0.00039 0.00000 -0.00178 -0.00178 2.02827 R3 2.61724 -0.00412 0.00000 -0.02584 -0.02586 2.59138 R4 4.03503 -0.00049 0.00000 0.01049 0.01030 4.04533 R5 2.03247 0.00054 0.00000 0.00385 0.00385 2.03633 R6 2.62133 -0.00410 0.00000 -0.03328 -0.03292 2.58841 R7 2.02989 0.00000 0.00000 -0.00018 -0.00018 2.02971 R8 2.03104 -0.00046 0.00000 -0.00397 -0.00397 2.02707 R9 4.03415 -0.00015 0.00000 0.02537 0.02553 4.05968 R10 2.03019 0.00030 0.00000 0.00099 0.00099 2.03118 R11 2.03090 -0.00062 0.00000 -0.00526 -0.00526 2.02564 R12 2.61261 -0.00258 0.00000 -0.01323 -0.01350 2.59911 R13 2.03373 0.00038 0.00000 0.00018 0.00018 2.03391 R14 2.61798 -0.00293 0.00000 -0.02256 -0.02259 2.59538 R15 2.02950 0.00016 0.00000 0.00268 0.00268 2.03218 R16 2.03109 -0.00049 0.00000 -0.00447 -0.00447 2.02662 A1 1.99886 0.00024 0.00000 0.00921 0.00885 2.00771 A2 2.06082 0.00010 0.00000 0.03963 0.03981 2.10063 A3 1.60646 -0.00029 0.00000 -0.01382 -0.01153 1.59493 A4 2.10123 -0.00032 0.00000 -0.04015 -0.03904 2.06219 A5 1.75630 -0.00030 0.00000 0.00767 0.00916 1.76545 A6 1.80598 0.00054 0.00000 -0.00627 -0.01182 1.79416 A7 2.05191 0.00049 0.00000 -0.01624 -0.01566 2.03626 A8 2.12020 -0.00116 0.00000 0.01999 0.01746 2.13767 A9 2.05030 0.00068 0.00000 -0.01255 -0.01128 2.03902 A10 2.07781 -0.00009 0.00000 0.00696 0.00713 2.08495 A11 2.08170 -0.00012 0.00000 -0.00256 -0.00291 2.07880 A12 1.81782 0.00013 0.00000 -0.02863 -0.03134 1.78648 A13 1.99695 0.00022 0.00000 0.01431 0.01419 2.01114 A14 1.58471 -0.00013 0.00000 0.01678 0.01666 1.60136 A15 1.77509 0.00000 0.00000 -0.02004 -0.01829 1.75681 A16 1.61552 -0.00070 0.00000 -0.04698 -0.04674 1.56878 A17 1.75791 -0.00019 0.00000 0.00238 0.00448 1.76239 A18 1.79532 0.00061 0.00000 0.02027 0.01659 1.81191 A19 1.99905 0.00026 0.00000 0.01132 0.01091 2.00996 A20 2.07110 0.00019 0.00000 -0.00923 -0.00888 2.06221 A21 2.09175 -0.00032 0.00000 0.00881 0.00920 2.10094 A22 2.04056 0.00126 0.00000 0.03241 0.03336 2.07392 A23 2.13754 -0.00206 0.00000 -0.05061 -0.05258 2.08496 A24 2.04453 0.00066 0.00000 0.02304 0.02371 2.06824 A25 1.80610 0.00039 0.00000 0.00809 0.00229 1.80839 A26 1.60003 -0.00095 0.00000 -0.02768 -0.02633 1.57370 A27 1.77141 0.00031 0.00000 0.00213 0.00419 1.77560 A28 2.08203 0.00050 0.00000 -0.02201 -0.02149 2.06054 A29 2.07376 -0.00035 0.00000 0.03665 0.03732 2.11108 A30 2.00193 -0.00002 0.00000 -0.00834 -0.00875 1.99319 D1 2.94024 0.00005 0.00000 -0.01954 -0.01808 2.92216 D2 -0.57813 0.00026 0.00000 -0.04871 -0.04808 -0.62621 D3 0.33755 -0.00009 0.00000 -0.04054 -0.04066 0.29689 D4 3.10236 0.00012 0.00000 -0.06971 -0.07066 3.03170 D5 -1.60195 0.00006 0.00000 -0.02625 -0.02584 -1.62779 D6 1.16286 0.00026 0.00000 -0.05542 -0.05584 1.10702 D7 1.98105 0.00061 0.00000 0.22922 0.22946 2.21052 D8 -0.12532 0.00029 0.00000 0.25896 0.25902 0.13370 D9 -2.14348 0.00050 0.00000 0.27389 0.27371 -1.86977 D10 -2.28759 0.00075 0.00000 0.23655 0.23706 -2.05053 D11 1.88922 0.00044 0.00000 0.26629 0.26662 2.15584 D12 -0.12894 0.00065 0.00000 0.28122 0.28131 0.15237 D13 -0.10508 0.00049 0.00000 0.19306 0.19338 0.08830 D14 -2.21146 0.00018 0.00000 0.22280 0.22294 -1.98852 D15 2.05357 0.00038 0.00000 0.23773 0.23762 2.29120 D16 0.65812 -0.00054 0.00000 -0.08996 -0.08939 0.56874 D17 -3.03171 -0.00046 0.00000 -0.04841 -0.04701 -3.07872 D18 -1.06980 -0.00043 0.00000 -0.09514 -0.09263 -1.16242 D19 -2.85992 -0.00038 0.00000 -0.11987 -0.12032 -2.98024 D20 -0.26657 -0.00030 0.00000 -0.07833 -0.07795 -0.34451 D21 1.69535 -0.00027 0.00000 -0.12505 -0.12356 1.57178 D22 2.00522 0.00009 0.00000 0.10626 0.10558 2.11080 D23 -2.26095 0.00017 0.00000 0.10735 0.10687 -2.15408 D24 -0.09235 -0.00002 0.00000 0.12577 0.12549 0.03314 D25 -0.09418 0.00020 0.00000 0.09863 0.09854 0.00436 D26 1.92284 0.00028 0.00000 0.09973 0.09983 2.02266 D27 -2.19175 0.00009 0.00000 0.11814 0.11846 -2.07330 D28 -2.10402 0.00001 0.00000 0.08223 0.08233 -2.02169 D29 -0.08701 0.00009 0.00000 0.08333 0.08362 -0.00339 D30 2.08159 -0.00010 0.00000 0.10174 0.10225 2.18384 D31 -1.59610 -0.00014 0.00000 -0.06267 -0.06367 -1.65978 D32 1.16782 -0.00037 0.00000 -0.04222 -0.04447 1.12334 D33 2.93823 0.00026 0.00000 -0.01596 -0.01523 2.92300 D34 -0.58103 0.00003 0.00000 0.00448 0.00397 -0.57706 D35 0.33338 -0.00010 0.00000 -0.04151 -0.04182 0.29155 D36 3.09730 -0.00033 0.00000 -0.02107 -0.02262 3.07467 D37 -1.07501 0.00009 0.00000 -0.10878 -0.10751 -1.18253 D38 0.66554 -0.00063 0.00000 -0.14440 -0.14441 0.52113 D39 -3.02028 -0.00039 0.00000 -0.13432 -0.13287 3.13003 D40 1.68810 -0.00001 0.00000 -0.08643 -0.08635 1.60175 D41 -2.85452 -0.00073 0.00000 -0.12206 -0.12325 -2.97777 D42 -0.25717 -0.00049 0.00000 -0.11198 -0.11171 -0.36887 Item Value Threshold Converged? Maximum Force 0.004120 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.361294 0.001800 NO RMS Displacement 0.110252 0.001200 NO Predicted change in Energy=-1.932098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649622 -2.722883 0.028259 2 1 0 -0.081296 -2.974451 0.773179 3 1 0 1.106148 -3.561711 -0.461588 4 6 0 1.371634 -1.561513 0.130154 5 1 0 2.225029 -1.463892 -0.520506 6 6 0 0.834001 -0.401997 0.622727 7 1 0 0.082251 -0.451775 1.388253 8 1 0 1.429836 0.489977 0.624322 9 6 0 -0.626531 0.098505 -0.871093 10 1 0 -1.399409 0.060371 -0.125092 11 1 0 -0.307253 1.083981 -1.146614 12 6 0 -0.542730 -0.937094 -1.772318 13 1 0 0.082996 -0.820398 -2.640227 14 6 0 -0.882344 -2.207233 -1.375222 15 1 0 -1.626917 -2.314900 -0.606803 16 1 0 -0.836012 -3.030500 -2.060942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.073312 1.810951 0.000000 4 C 1.371300 2.126236 2.102720 0.000000 5 H 2.090002 3.045413 2.378279 1.077577 0.000000 6 C 2.402894 2.734579 3.351655 1.369727 2.090349 7 H 2.707291 2.601722 3.760581 2.115854 3.042899 8 H 3.359537 3.782583 4.207154 2.110971 2.400118 9 C 3.224536 3.527601 4.070264 2.784029 3.270381 10 H 3.459558 3.428477 4.417071 3.220921 3.951743 11 H 4.097335 4.495280 4.904021 3.383407 3.646385 12 C 2.802289 3.292916 3.365326 2.770214 3.083024 13 H 3.325858 4.039589 3.648027 3.144019 3.081495 14 C 2.140695 2.417835 2.573604 2.786311 3.307395 15 H 2.398413 2.174467 3.007536 3.178365 3.945776 16 H 2.581956 2.933424 2.571401 3.439844 3.767914 6 7 8 9 10 6 C 0.000000 7 H 1.074074 0.000000 8 H 1.072678 1.812863 0.000000 9 C 2.148291 2.431013 2.572578 0.000000 10 H 2.400237 2.178950 2.958176 1.074854 0.000000 11 H 2.577045 2.989283 2.550791 1.071921 1.812206 12 C 2.813886 3.258120 3.416347 1.375389 2.107650 13 H 3.374305 4.045310 3.766741 2.116045 3.049455 14 C 3.193198 3.413044 4.076676 2.374029 2.640493 15 H 3.350680 3.220674 4.327440 2.625861 2.434279 16 H 4.110967 4.403405 4.973777 3.354146 3.690313 11 12 13 14 15 11 H 0.000000 12 C 2.128779 0.000000 13 H 2.451496 1.076297 0.000000 14 C 3.348893 1.373418 2.110789 0.000000 15 H 3.685825 2.105287 3.048303 1.075383 0.000000 16 H 4.247886 2.133463 2.462660 1.072439 1.803367 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 1.102001 1.184751 -0.145535 2 1 0 1.162827 1.323218 -1.208342 3 1 0 1.297779 2.063449 0.438895 4 6 0 1.378907 -0.037522 0.411094 5 1 0 1.505337 -0.064313 1.480893 6 6 0 1.048184 -1.216876 -0.202012 7 1 0 1.057788 -1.275542 -1.274440 8 1 0 1.237619 -2.141244 0.308182 9 6 0 -1.099177 -1.171579 -0.157965 10 1 0 -1.120335 -1.234344 -1.230776 11 1 0 -1.312150 -2.087562 0.356459 12 6 0 -1.390214 0.038608 0.427218 13 1 0 -1.573144 0.071797 1.487337 14 6 0 -1.037547 1.200996 -0.213686 15 1 0 -1.006464 1.196583 -1.288610 16 1 0 -1.262184 2.157698 0.215716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6014350 3.7620371 2.4050259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7707656609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.000180 0.004930 0.031750 Ang= -3.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601608597 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522009 -0.010014692 -0.004202696 2 1 0.000470769 0.000679661 0.000794940 3 1 -0.001293101 -0.002319077 0.000852583 4 6 0.006570479 0.001773713 -0.004059153 5 1 0.000991973 -0.000324327 0.001933746 6 6 -0.001315451 0.007825205 0.003122084 7 1 0.000710722 0.000067177 0.000681422 8 1 -0.000796386 0.001726845 0.000652360 9 6 0.000618814 0.005105722 0.003482614 10 1 0.000021857 0.001614451 -0.001175796 11 1 0.000138929 0.001342572 -0.000269219 12 6 0.000237731 0.002412727 -0.001519440 13 1 -0.001226255 0.000471165 -0.000069968 14 6 -0.003074442 -0.009708287 0.002440522 15 1 -0.001152058 0.000179439 -0.002025118 16 1 0.002618430 -0.000832293 -0.000638880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010014692 RMS 0.003103296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012427096 RMS 0.002412700 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07135 0.00313 0.01142 0.01587 0.02074 Eigenvalues --- 0.02394 0.04142 0.04395 0.05269 0.05671 Eigenvalues --- 0.06211 0.06296 0.06563 0.07123 0.07287 Eigenvalues --- 0.08036 0.08192 0.08475 0.08730 0.09565 Eigenvalues --- 0.09935 0.12660 0.14837 0.15224 0.15907 Eigenvalues --- 0.18874 0.20218 0.28057 0.36030 0.36037 Eigenvalues --- 0.36042 0.36048 0.36059 0.36067 0.36097 Eigenvalues --- 0.36294 0.36373 0.37160 0.39906 0.41618 Eigenvalues --- 0.46145 0.545141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D19 D16 R3 1 0.58607 -0.52955 0.14609 0.14050 -0.13470 D41 D38 R14 R6 A3 1 -0.13132 -0.13128 -0.12619 0.12487 -0.11701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00095 -0.00713 -0.00104 -0.07135 2 R2 0.00151 -0.00251 -0.00105 0.00313 3 R3 0.04611 -0.13470 -0.00318 0.01142 4 R4 -0.53286 0.58607 -0.00044 0.01587 5 R5 0.00019 -0.00766 0.00110 0.02074 6 R6 -0.05878 0.12487 -0.00061 0.02394 7 R7 -0.00434 -0.00084 -0.00049 0.04142 8 R8 -0.00522 0.00014 0.00006 0.04395 9 R9 0.39285 -0.52955 0.00056 0.05269 10 R10 -0.00412 -0.00294 0.00091 0.05671 11 R11 -0.00544 0.00053 0.00082 0.06211 12 R12 -0.06296 0.10791 0.00039 0.06296 13 R13 -0.00018 -0.00725 0.00007 0.06563 14 R14 0.02931 -0.12619 0.00140 0.07123 15 R15 0.00159 -0.00282 0.00069 0.07287 16 R16 0.00117 0.00119 -0.00018 0.08036 17 A1 -0.01529 0.01336 -0.00021 0.08192 18 A2 -0.00694 0.04197 0.00032 0.08475 19 A3 -0.03826 -0.11701 -0.00089 0.08730 20 A4 -0.03894 0.04567 0.00055 0.09565 21 A5 0.03578 0.00346 -0.00039 0.09935 22 A6 0.12169 -0.08978 0.00208 0.12660 23 A7 -0.00993 0.00108 0.00043 0.14837 24 A8 -0.01671 0.02414 0.00077 0.15224 25 A9 0.00543 -0.02305 0.00247 0.15907 26 A10 0.01510 -0.03478 -0.00013 0.18874 27 A11 0.03355 -0.03904 0.00057 0.20218 28 A12 -0.02400 0.10591 0.00758 0.28057 29 A13 0.01501 -0.01256 0.00021 0.36030 30 A14 -0.05809 0.09219 0.00004 0.36037 31 A15 -0.05052 -0.02151 -0.00028 0.36042 32 A16 -0.06954 0.10580 -0.00054 0.36048 33 A17 -0.03617 -0.03003 -0.00016 0.36059 34 A18 -0.03025 0.09060 0.00092 0.36067 35 A19 0.01354 -0.01209 0.00083 0.36097 36 A20 0.02201 -0.04747 0.00058 0.36294 37 A21 0.03007 -0.02183 0.00006 0.36373 38 A22 0.01366 -0.02935 -0.00317 0.37160 39 A23 -0.02482 0.01944 -0.00301 0.39906 40 A24 -0.00795 0.01188 0.00307 0.41618 41 A25 0.17278 -0.11139 0.00592 0.46145 42 A26 0.01046 -0.09980 0.01890 0.54514 43 A27 0.08509 -0.01190 0.000001000.00000 44 A28 0.03752 0.02571 0.000001000.00000 45 A29 0.00235 0.05535 0.000001000.00000 46 A30 -0.18778 0.03174 0.000001000.00000 47 D1 -0.03739 0.10216 0.000001000.00000 48 D2 -0.09460 0.10248 0.000001000.00000 49 D3 0.09708 -0.11611 0.000001000.00000 50 D4 0.03987 -0.11579 0.000001000.00000 51 D5 -0.00896 -0.08165 0.000001000.00000 52 D6 -0.06617 -0.08133 0.000001000.00000 53 D7 0.00961 0.00449 0.000001000.00000 54 D8 -0.05601 0.02092 0.000001000.00000 55 D9 0.12584 0.01250 0.000001000.00000 56 D10 -0.01053 -0.00838 0.000001000.00000 57 D11 -0.07615 0.00804 0.000001000.00000 58 D12 0.10570 -0.00037 0.000001000.00000 59 D13 0.00714 0.00890 0.000001000.00000 60 D14 -0.05847 0.02533 0.000001000.00000 61 D15 0.12337 0.01691 0.000001000.00000 62 D16 0.06661 0.14050 0.000001000.00000 63 D17 0.20900 -0.05049 0.000001000.00000 64 D18 0.14562 -0.02271 0.000001000.00000 65 D19 0.00597 0.14609 0.000001000.00000 66 D20 0.14836 -0.04490 0.000001000.00000 67 D21 0.08498 -0.01712 0.000001000.00000 68 D22 -0.00464 -0.00895 0.000001000.00000 69 D23 -0.00897 -0.00138 0.000001000.00000 70 D24 -0.00396 -0.00144 0.000001000.00000 71 D25 -0.00047 -0.01558 0.000001000.00000 72 D26 -0.00481 -0.00801 0.000001000.00000 73 D27 0.00021 -0.00808 0.000001000.00000 74 D28 0.00356 -0.02068 0.000001000.00000 75 D29 -0.00078 -0.01311 0.000001000.00000 76 D30 0.00424 -0.01318 0.000001000.00000 77 D31 -0.10741 0.05113 0.000001000.00000 78 D32 -0.16777 0.05955 0.000001000.00000 79 D33 -0.01519 -0.11021 0.000001000.00000 80 D34 -0.07556 -0.10178 0.000001000.00000 81 D35 -0.16011 0.06843 0.000001000.00000 82 D36 -0.22047 0.07686 0.000001000.00000 83 D37 0.06568 0.04152 0.000001000.00000 84 D38 0.18834 -0.13128 0.000001000.00000 85 D39 -0.17424 0.11205 0.000001000.00000 86 D40 0.00995 0.04148 0.000001000.00000 87 D41 0.13261 -0.13132 0.000001000.00000 88 D42 -0.22997 0.11201 0.000001000.00000 RFO step: Lambda0=1.518484295D-05 Lambda=-2.20081033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03444065 RMS(Int)= 0.00075773 Iteration 2 RMS(Cart)= 0.00081986 RMS(Int)= 0.00010623 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00007 0.00000 0.00088 0.00088 2.02952 R2 2.02827 0.00087 0.00000 0.00120 0.00120 2.02947 R3 2.59138 0.01243 0.00000 0.02177 0.02179 2.61317 R4 4.04533 0.00003 0.00000 0.01157 0.01157 4.05690 R5 2.03633 -0.00041 0.00000 -0.00106 -0.00106 2.03526 R6 2.58841 0.01076 0.00000 0.02383 0.02391 2.61232 R7 2.02971 -0.00001 0.00000 0.00031 0.00031 2.03002 R8 2.02707 0.00099 0.00000 0.00214 0.00214 2.02921 R9 4.05968 0.00125 0.00000 -0.00673 -0.00673 4.05295 R10 2.03118 -0.00089 0.00000 -0.00157 -0.00157 2.02961 R11 2.02564 0.00134 0.00000 0.00355 0.00355 2.02918 R12 2.59911 0.00747 0.00000 0.01436 0.01429 2.61340 R13 2.03391 -0.00061 0.00000 0.00028 0.00028 2.03418 R14 2.59538 0.00975 0.00000 0.01683 0.01682 2.61220 R15 2.03218 -0.00067 0.00000 -0.00230 -0.00230 2.02988 R16 2.02662 0.00116 0.00000 0.00272 0.00272 2.02934 A1 2.00771 -0.00065 0.00000 -0.00503 -0.00504 2.00268 A2 2.10063 -0.00026 0.00000 -0.01946 -0.01946 2.08117 A3 1.59493 0.00037 0.00000 -0.00316 -0.00295 1.59198 A4 2.06219 0.00090 0.00000 0.02134 0.02140 2.08359 A5 1.76545 0.00067 0.00000 0.00019 0.00003 1.76548 A6 1.79416 -0.00107 0.00000 0.00654 0.00619 1.80035 A7 2.03626 -0.00121 0.00000 0.01180 0.01162 2.04788 A8 2.13767 0.00306 0.00000 -0.00939 -0.00963 2.12804 A9 2.03902 -0.00155 0.00000 0.00975 0.00967 2.04869 A10 2.08495 0.00016 0.00000 -0.00971 -0.00971 2.07523 A11 2.07880 0.00069 0.00000 0.01020 0.01004 2.08884 A12 1.78648 -0.00100 0.00000 0.01182 0.01185 1.79833 A13 2.01114 -0.00072 0.00000 -0.00856 -0.00855 2.00259 A14 1.60136 0.00049 0.00000 -0.00304 -0.00314 1.59822 A15 1.75681 0.00022 0.00000 0.00578 0.00572 1.76253 A16 1.56878 0.00100 0.00000 0.01994 0.01987 1.58865 A17 1.76239 0.00039 0.00000 0.00303 0.00311 1.76550 A18 1.81191 -0.00100 0.00000 -0.00572 -0.00590 1.80601 A19 2.00996 -0.00064 0.00000 -0.00779 -0.00788 2.00209 A20 2.06221 -0.00007 0.00000 0.01059 0.01058 2.07279 A21 2.10094 0.00051 0.00000 -0.01025 -0.01024 2.09070 A22 2.07392 -0.00269 0.00000 -0.02068 -0.02061 2.05331 A23 2.08496 0.00471 0.00000 0.03341 0.03333 2.11829 A24 2.06824 -0.00183 0.00000 -0.01645 -0.01642 2.05182 A25 1.80839 -0.00080 0.00000 -0.00554 -0.00604 1.80235 A26 1.57370 0.00188 0.00000 0.02046 0.02056 1.59425 A27 1.77560 -0.00107 0.00000 -0.01484 -0.01494 1.76066 A28 2.06054 -0.00106 0.00000 0.01036 0.01044 2.07098 A29 2.11108 0.00091 0.00000 -0.01539 -0.01555 2.09553 A30 1.99319 0.00018 0.00000 0.00720 0.00730 2.00048 D1 2.92216 -0.00058 0.00000 -0.01513 -0.01505 2.90712 D2 -0.62621 -0.00016 0.00000 0.02097 0.02108 -0.60513 D3 0.29689 -0.00039 0.00000 -0.00726 -0.00719 0.28970 D4 3.03170 0.00003 0.00000 0.02884 0.02894 3.06064 D5 -1.62779 -0.00090 0.00000 -0.02116 -0.02110 -1.64889 D6 1.10702 -0.00047 0.00000 0.01494 0.01503 1.12205 D7 2.21052 -0.00111 0.00000 -0.07735 -0.07733 2.13318 D8 0.13370 -0.00042 0.00000 -0.09304 -0.09307 0.04063 D9 -1.86977 -0.00093 0.00000 -0.10366 -0.10360 -1.97337 D10 -2.05053 -0.00161 0.00000 -0.08322 -0.08318 -2.13370 D11 2.15584 -0.00092 0.00000 -0.09891 -0.09891 2.05693 D12 0.15237 -0.00143 0.00000 -0.10953 -0.10945 0.04293 D13 0.08830 -0.00077 0.00000 -0.05733 -0.05730 0.03100 D14 -1.98852 -0.00008 0.00000 -0.07302 -0.07303 -2.06155 D15 2.29120 -0.00059 0.00000 -0.08364 -0.08356 2.20763 D16 0.56874 0.00034 0.00000 0.01553 0.01558 0.58432 D17 -3.07872 0.00043 0.00000 -0.00441 -0.00440 -3.08312 D18 -1.16242 0.00032 0.00000 0.01501 0.01528 -1.14715 D19 -2.98024 0.00084 0.00000 0.05212 0.05215 -2.92809 D20 -0.34451 0.00093 0.00000 0.03218 0.03217 -0.31234 D21 1.57178 0.00082 0.00000 0.05160 0.05184 1.62363 D22 2.11080 0.00050 0.00000 0.00408 0.00400 2.11480 D23 -2.15408 0.00010 0.00000 0.00066 0.00064 -2.15345 D24 0.03314 0.00043 0.00000 -0.01174 -0.01176 0.02138 D25 0.00436 0.00037 0.00000 0.01302 0.01299 0.01735 D26 2.02266 -0.00004 0.00000 0.00960 0.00963 2.03229 D27 -2.07330 0.00029 0.00000 -0.00279 -0.00277 -2.07607 D28 -2.02169 0.00096 0.00000 0.02175 0.02176 -1.99993 D29 -0.00339 0.00056 0.00000 0.01833 0.01840 0.01501 D30 2.18384 0.00089 0.00000 0.00593 0.00600 2.18984 D31 -1.65978 -0.00009 0.00000 0.01637 0.01627 -1.64351 D32 1.12334 0.00012 0.00000 0.00149 0.00132 1.12466 D33 2.92300 -0.00067 0.00000 -0.00721 -0.00720 2.91580 D34 -0.57706 -0.00047 0.00000 -0.02209 -0.02215 -0.59921 D35 0.29155 -0.00007 0.00000 0.01090 0.01090 0.30245 D36 3.07467 0.00013 0.00000 -0.00397 -0.00405 3.07063 D37 -1.18253 -0.00035 0.00000 0.03338 0.03345 -1.14907 D38 0.52113 0.00106 0.00000 0.05755 0.05756 0.57869 D39 3.13003 0.00114 0.00000 0.06444 0.06445 -3.08871 D40 1.60175 -0.00033 0.00000 0.01764 0.01765 1.61940 D41 -2.97777 0.00109 0.00000 0.04182 0.04176 -2.93601 D42 -0.36887 0.00117 0.00000 0.04870 0.04864 -0.32023 Item Value Threshold Converged? Maximum Force 0.012427 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.125179 0.001800 NO RMS Displacement 0.034353 0.001200 NO Predicted change in Energy=-1.203668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641687 -2.727921 0.032353 2 1 0 -0.095944 -2.934735 0.785053 3 1 0 1.074218 -3.598380 -0.424356 4 6 0 1.386010 -1.565601 0.117284 5 1 0 2.257353 -1.489295 -0.511125 6 6 0 0.851124 -0.389179 0.608100 7 1 0 0.114103 -0.439575 1.388004 8 1 0 1.444760 0.505623 0.607927 9 6 0 -0.640369 0.109577 -0.850170 10 1 0 -1.408558 0.088604 -0.099852 11 1 0 -0.324698 1.093552 -1.142039 12 6 0 -0.566497 -0.932634 -1.756199 13 1 0 0.059864 -0.798899 -2.621368 14 6 0 -0.885205 -2.227266 -1.391293 15 1 0 -1.654848 -2.381142 -0.657941 16 1 0 -0.773974 -3.028242 -2.097891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073978 0.000000 3 H 1.073948 1.808970 0.000000 4 C 1.382829 2.125237 2.126683 0.000000 5 H 2.107116 3.050800 2.419830 1.077014 0.000000 6 C 2.417656 2.721784 3.378565 1.382378 2.107225 7 H 2.711579 2.575558 3.766234 2.121417 3.049938 8 H 3.381127 3.773753 4.248029 2.129355 2.427402 9 C 3.236341 3.498312 4.107319 2.801499 3.326880 10 H 3.486229 3.412710 4.456829 3.254712 4.012207 11 H 4.112997 4.471365 4.948359 3.403456 3.706229 12 C 2.807433 3.269218 3.401758 2.779005 3.135955 13 H 3.331948 4.023652 3.700388 3.137947 3.123896 14 C 2.146817 2.420728 2.579585 2.805713 3.345888 15 H 2.422981 2.195194 2.997338 3.242360 4.015254 16 H 2.575312 2.963078 2.557654 3.422258 3.751684 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.073813 1.809024 0.000000 9 C 2.144728 2.424916 2.575007 0.000000 10 H 2.415706 2.193441 2.969222 1.074026 0.000000 11 H 2.577602 2.990675 2.557151 1.073798 1.808542 12 C 2.809787 3.254587 3.420940 1.382949 2.120254 13 H 3.350138 4.025806 3.748074 2.110165 3.049912 14 C 3.223503 3.452383 4.110268 2.411139 2.702771 15 H 3.442480 3.329378 4.420792 2.696257 2.543967 16 H 4.114363 4.431856 4.973172 3.379433 3.756273 11 12 13 14 15 11 H 0.000000 12 C 2.130983 0.000000 13 H 2.432627 1.076444 0.000000 14 C 3.377000 1.382318 2.108666 0.000000 15 H 3.751952 2.118691 3.049390 1.074166 0.000000 16 H 4.254960 2.133394 2.437065 1.073879 1.807798 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 1.088302 1.199936 -0.166125 2 1 0 1.124608 1.295022 -1.235269 3 1 0 1.295487 2.105355 0.373001 4 6 0 1.387989 -0.018915 0.414225 5 1 0 1.560274 -0.031465 1.477295 6 6 0 1.058137 -1.217408 -0.190576 7 1 0 1.075445 -1.279918 -1.262856 8 1 0 1.259397 -2.142149 0.316792 9 6 0 -1.086369 -1.196877 -0.167463 10 1 0 -1.117854 -1.277515 -1.237995 11 1 0 -1.297214 -2.109373 0.357833 12 6 0 -1.390760 0.018719 0.417535 13 1 0 -1.562966 0.032526 1.480026 14 6 0 -1.058312 1.213974 -0.192093 15 1 0 -1.070192 1.265863 -1.264940 16 1 0 -1.260903 2.145080 0.303098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274057 3.7490429 2.3760093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6380026043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000112 -0.003039 -0.005167 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602743585 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736605 0.001684944 -0.000796874 2 1 0.000025648 0.000360319 0.000169329 3 1 -0.000120596 -0.000181051 0.000221233 4 6 -0.000705138 -0.000551680 0.000781915 5 1 -0.000356804 0.000022069 0.000345985 6 6 0.000127419 -0.001190276 -0.001150904 7 1 0.000113233 -0.000069525 0.000100441 8 1 -0.000020373 0.000052960 -0.000165441 9 6 0.000614138 -0.001041244 -0.000133533 10 1 -0.000241505 0.000144150 -0.000106365 11 1 0.000081277 -0.000033660 -0.000168723 12 6 -0.000495945 -0.000649391 0.001420033 13 1 -0.000428320 0.000130816 -0.000051408 14 6 0.000394997 0.001042941 -0.000174468 15 1 -0.000253818 -0.000036594 -0.000110311 16 1 0.000529184 0.000315224 -0.000180908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684944 RMS 0.000559126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808109 RMS 0.000358730 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07339 0.00347 0.00967 0.01820 0.02065 Eigenvalues --- 0.02416 0.04121 0.04345 0.05271 0.05607 Eigenvalues --- 0.06234 0.06296 0.06579 0.07138 0.07282 Eigenvalues --- 0.08002 0.08232 0.08505 0.08711 0.09535 Eigenvalues --- 0.09954 0.12696 0.14976 0.15242 0.15886 Eigenvalues --- 0.19005 0.20189 0.27990 0.36030 0.36037 Eigenvalues --- 0.36042 0.36050 0.36059 0.36069 0.36098 Eigenvalues --- 0.36296 0.36374 0.37155 0.39905 0.41668 Eigenvalues --- 0.46192 0.554441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 D19 R14 1 0.58744 -0.52923 -0.14517 0.14469 -0.13376 D16 D38 D41 A3 D42 1 0.13329 -0.12750 -0.12688 -0.12378 0.12010 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00108 -0.00793 0.00036 -0.07339 2 R2 0.00169 -0.00271 -0.00050 0.00347 3 R3 0.04985 -0.14517 0.00056 0.00967 4 R4 -0.53523 0.58744 -0.00042 0.01820 5 R5 0.00003 -0.00991 0.00015 0.02065 6 R6 -0.05397 0.11646 -0.00025 0.02416 7 R7 -0.00432 -0.00097 -0.00017 0.04121 8 R8 -0.00493 0.00009 -0.00005 0.04345 9 R9 0.39427 -0.52923 0.00010 0.05271 10 R10 -0.00438 -0.00275 0.00010 0.05607 11 R11 -0.00493 0.00043 0.00008 0.06234 12 R12 -0.06179 0.10240 -0.00007 0.06296 13 R13 -0.00014 -0.00830 -0.00012 0.06579 14 R14 0.03112 -0.13376 -0.00021 0.07138 15 R15 0.00123 -0.00303 0.00003 0.07282 16 R16 0.00157 0.00029 0.00008 0.08002 17 A1 -0.01632 0.01560 0.00008 0.08232 18 A2 -0.00951 0.04054 0.00006 0.08505 19 A3 -0.03865 -0.12378 0.00003 0.08711 20 A4 -0.03683 0.04688 -0.00006 0.09535 21 A5 0.03541 0.00430 -0.00017 0.09954 22 A6 0.12210 -0.08724 -0.00011 0.12696 23 A7 -0.00843 0.00317 0.00007 0.14976 24 A8 -0.01570 0.02117 0.00009 0.15242 25 A9 0.00635 -0.02068 0.00038 0.15886 26 A10 0.01486 -0.03839 -0.00037 0.19005 27 A11 0.03569 -0.03752 -0.00052 0.20189 28 A12 -0.02132 0.10638 -0.00028 0.27990 29 A13 0.01428 -0.01223 -0.00001 0.36030 30 A14 -0.05904 0.08638 0.00002 0.36037 31 A15 -0.05075 -0.01863 0.00007 0.36042 32 A16 -0.06510 0.10241 0.00015 0.36050 33 A17 -0.03634 -0.02656 0.00004 0.36059 34 A18 -0.03297 0.08934 -0.00007 0.36069 35 A19 0.01335 -0.01182 0.00014 0.36098 36 A20 0.02436 -0.04677 -0.00008 0.36296 37 A21 0.02953 -0.02517 -0.00020 0.36374 38 A22 0.01146 -0.03096 -0.00025 0.37155 39 A23 -0.02347 0.02320 0.00011 0.39905 40 A24 -0.00862 0.01020 -0.00030 0.41668 41 A25 0.17131 -0.11143 -0.00057 0.46192 42 A26 0.01189 -0.09492 -0.00299 0.55444 43 A27 0.08663 -0.01805 0.000001000.00000 44 A28 0.03707 0.02777 0.000001000.00000 45 A29 0.00398 0.05072 0.000001000.00000 46 A30 -0.18676 0.03479 0.000001000.00000 47 D1 -0.03964 0.10083 0.000001000.00000 48 D2 -0.09227 0.10742 0.000001000.00000 49 D3 0.09627 -0.11937 0.000001000.00000 50 D4 0.04364 -0.11277 0.000001000.00000 51 D5 -0.01507 -0.08611 0.000001000.00000 52 D6 -0.06770 -0.07951 0.000001000.00000 53 D7 -0.00037 -0.00206 0.000001000.00000 54 D8 -0.07018 0.01427 0.000001000.00000 55 D9 0.10844 0.00197 0.000001000.00000 56 D10 -0.02178 -0.01385 0.000001000.00000 57 D11 -0.09159 0.00248 0.000001000.00000 58 D12 0.08703 -0.00982 0.000001000.00000 59 D13 0.00071 0.00501 0.000001000.00000 60 D14 -0.06911 0.02134 0.000001000.00000 61 D15 0.10951 0.00904 0.000001000.00000 62 D16 0.06981 0.13329 0.000001000.00000 63 D17 0.20910 -0.05405 0.000001000.00000 64 D18 0.14782 -0.02032 0.000001000.00000 65 D19 0.01418 0.14469 0.000001000.00000 66 D20 0.15347 -0.04265 0.000001000.00000 67 D21 0.09219 -0.00892 0.000001000.00000 68 D22 -0.00314 -0.01082 0.000001000.00000 69 D23 -0.00834 -0.00273 0.000001000.00000 70 D24 -0.00458 -0.00572 0.000001000.00000 71 D25 0.00171 -0.01311 0.000001000.00000 72 D26 -0.00349 -0.00502 0.000001000.00000 73 D27 0.00026 -0.00800 0.000001000.00000 74 D28 0.00680 -0.01799 0.000001000.00000 75 D29 0.00160 -0.00989 0.000001000.00000 76 D30 0.00535 -0.01288 0.000001000.00000 77 D31 -0.10441 0.04910 0.000001000.00000 78 D32 -0.16786 0.05816 0.000001000.00000 79 D33 -0.01559 -0.11005 0.000001000.00000 80 D34 -0.07904 -0.10099 0.000001000.00000 81 D35 -0.15894 0.06715 0.000001000.00000 82 D36 -0.22240 0.07621 0.000001000.00000 83 D37 0.07141 0.04178 0.000001000.00000 84 D38 0.19874 -0.12750 0.000001000.00000 85 D39 -0.16070 0.11948 0.000001000.00000 86 D40 0.01212 0.04240 0.000001000.00000 87 D41 0.13945 -0.12688 0.000001000.00000 88 D42 -0.21999 0.12010 0.000001000.00000 RFO step: Lambda0=1.764437140D-06 Lambda=-1.40478986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01829038 RMS(Int)= 0.00017102 Iteration 2 RMS(Cart)= 0.00020360 RMS(Int)= 0.00003793 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00003 0.00000 0.00074 0.00074 2.03027 R2 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R3 2.61317 -0.00181 0.00000 -0.00392 -0.00392 2.60925 R4 4.05690 -0.00015 0.00000 -0.01616 -0.01617 4.04073 R5 2.03526 -0.00049 0.00000 -0.00184 -0.00184 2.03342 R6 2.61232 -0.00148 0.00000 -0.00337 -0.00336 2.60896 R7 2.03002 0.00000 0.00000 0.00009 0.00009 2.03011 R8 2.02921 0.00003 0.00000 0.00034 0.00034 2.02955 R9 4.05295 -0.00035 0.00000 -0.00941 -0.00941 4.04354 R10 2.02961 0.00010 0.00000 0.00070 0.00070 2.03032 R11 2.02918 0.00004 0.00000 0.00035 0.00035 2.02954 R12 2.61340 -0.00122 0.00000 -0.00423 -0.00424 2.60916 R13 2.03418 -0.00019 0.00000 -0.00026 -0.00026 2.03392 R14 2.61220 -0.00166 0.00000 -0.00290 -0.00291 2.60930 R15 2.02988 0.00011 0.00000 0.00033 0.00033 2.03021 R16 2.02934 -0.00006 0.00000 -0.00005 -0.00005 2.02928 A1 2.00268 0.00005 0.00000 -0.00059 -0.00060 2.00207 A2 2.08117 -0.00010 0.00000 -0.00849 -0.00850 2.07268 A3 1.59198 -0.00008 0.00000 0.00274 0.00282 1.59480 A4 2.08359 -0.00002 0.00000 0.00546 0.00547 2.08906 A5 1.76548 0.00006 0.00000 -0.00170 -0.00167 1.76381 A6 1.80035 0.00016 0.00000 0.00525 0.00511 1.80546 A7 2.04788 0.00004 0.00000 0.00321 0.00322 2.05110 A8 2.12804 -0.00006 0.00000 -0.00608 -0.00613 2.12190 A9 2.04869 -0.00003 0.00000 0.00258 0.00261 2.05130 A10 2.07523 -0.00003 0.00000 -0.00224 -0.00223 2.07300 A11 2.08884 -0.00007 0.00000 0.00081 0.00080 2.08964 A12 1.79833 0.00024 0.00000 0.00647 0.00640 1.80473 A13 2.00259 0.00005 0.00000 -0.00075 -0.00075 2.00183 A14 1.59822 -0.00009 0.00000 -0.00485 -0.00485 1.59337 A15 1.76253 -0.00007 0.00000 0.00201 0.00205 1.76458 A16 1.58865 0.00016 0.00000 0.00586 0.00585 1.59450 A17 1.76550 0.00012 0.00000 -0.00044 -0.00038 1.76512 A18 1.80601 -0.00011 0.00000 -0.00237 -0.00247 1.80355 A19 2.00209 0.00001 0.00000 -0.00037 -0.00038 2.00171 A20 2.07279 0.00001 0.00000 0.00315 0.00316 2.07595 A21 2.09070 -0.00010 0.00000 -0.00392 -0.00391 2.08679 A22 2.05331 -0.00014 0.00000 -0.00387 -0.00383 2.04948 A23 2.11829 0.00011 0.00000 0.00686 0.00679 2.12508 A24 2.05182 0.00003 0.00000 -0.00276 -0.00273 2.04909 A25 1.80235 -0.00004 0.00000 0.00172 0.00154 1.80389 A26 1.59425 0.00011 0.00000 0.00210 0.00215 1.59641 A27 1.76066 0.00000 0.00000 0.00222 0.00229 1.76295 A28 2.07098 -0.00010 0.00000 0.00396 0.00397 2.07495 A29 2.09553 -0.00008 0.00000 -0.00970 -0.00967 2.08586 A30 2.00048 0.00016 0.00000 0.00325 0.00323 2.00371 D1 2.90712 0.00001 0.00000 0.00583 0.00588 2.91300 D2 -0.60513 -0.00015 0.00000 0.00558 0.00561 -0.59952 D3 0.28970 0.00015 0.00000 0.01360 0.01360 0.30330 D4 3.06064 -0.00001 0.00000 0.01335 0.01333 3.07397 D5 -1.64889 -0.00002 0.00000 0.00951 0.00951 -1.63938 D6 1.12205 -0.00018 0.00000 0.00926 0.00924 1.13129 D7 2.13318 -0.00022 0.00000 -0.04013 -0.04012 2.09306 D8 0.04063 -0.00015 0.00000 -0.04513 -0.04512 -0.00449 D9 -1.97337 -0.00033 0.00000 -0.04919 -0.04919 -2.02257 D10 -2.13370 -0.00018 0.00000 -0.04030 -0.04029 -2.17399 D11 2.05693 -0.00011 0.00000 -0.04530 -0.04530 2.01163 D12 0.04293 -0.00029 0.00000 -0.04937 -0.04937 -0.00644 D13 0.03100 -0.00012 0.00000 -0.03292 -0.03292 -0.00192 D14 -2.06155 -0.00004 0.00000 -0.03792 -0.03793 -2.09948 D15 2.20763 -0.00023 0.00000 -0.04199 -0.04200 2.16563 D16 0.58432 0.00027 0.00000 0.01375 0.01376 0.59808 D17 -3.08312 0.00019 0.00000 0.00897 0.00900 -3.07411 D18 -1.14715 0.00024 0.00000 0.01637 0.01644 -1.13071 D19 -2.92809 0.00012 0.00000 0.01362 0.01361 -2.91448 D20 -0.31234 0.00004 0.00000 0.00885 0.00886 -0.30349 D21 1.62363 0.00009 0.00000 0.01624 0.01629 1.63991 D22 2.11480 0.00002 0.00000 -0.01530 -0.01533 2.09947 D23 -2.15345 0.00008 0.00000 -0.01440 -0.01442 -2.16787 D24 0.02138 -0.00002 0.00000 -0.01988 -0.01989 0.00149 D25 0.01735 0.00003 0.00000 -0.01267 -0.01267 0.00468 D26 2.03229 0.00009 0.00000 -0.01177 -0.01177 2.02052 D27 -2.07607 -0.00001 0.00000 -0.01725 -0.01724 -2.09331 D28 -1.99993 0.00001 0.00000 -0.01104 -0.01104 -2.01097 D29 0.01501 0.00007 0.00000 -0.01014 -0.01014 0.00488 D30 2.18984 -0.00003 0.00000 -0.01562 -0.01561 2.17423 D31 -1.64351 -0.00007 0.00000 0.00507 0.00503 -1.63848 D32 1.12466 -0.00004 0.00000 0.00511 0.00503 1.12969 D33 2.91580 -0.00020 0.00000 -0.00151 -0.00149 2.91431 D34 -0.59921 -0.00017 0.00000 -0.00148 -0.00150 -0.60071 D35 0.30245 -0.00004 0.00000 0.00095 0.00094 0.30340 D36 3.07063 -0.00002 0.00000 0.00099 0.00094 3.07157 D37 -1.14907 0.00011 0.00000 0.01941 0.01942 -1.12965 D38 0.57869 0.00018 0.00000 0.02420 0.02419 0.60289 D39 -3.08871 0.00018 0.00000 0.02003 0.02007 -3.06864 D40 1.61940 0.00010 0.00000 0.01921 0.01919 1.63860 D41 -2.93601 0.00017 0.00000 0.02400 0.02396 -2.91205 D42 -0.32023 0.00017 0.00000 0.01983 0.01984 -0.30039 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.065552 0.001800 NO RMS Displacement 0.018279 0.001200 NO Predicted change in Energy=-7.110193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631033 -2.721373 0.037240 2 1 0 -0.111215 -2.903659 0.792297 3 1 0 1.052595 -3.606647 -0.400879 4 6 0 1.388170 -1.569303 0.114509 5 1 0 2.260572 -1.504747 -0.512074 6 6 0 0.860433 -0.388428 0.597297 7 1 0 0.130853 -0.431802 1.384653 8 1 0 1.456402 0.504972 0.586491 9 6 0 -0.647382 0.104684 -0.838623 10 1 0 -1.411333 0.077656 -0.083655 11 1 0 -0.340438 1.091436 -1.131113 12 6 0 -0.570809 -0.930474 -1.749082 13 1 0 0.050739 -0.783752 -2.615445 14 6 0 -0.875670 -2.230739 -1.398479 15 1 0 -1.655641 -2.405415 -0.680608 16 1 0 -0.739285 -3.017923 -2.116042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074370 0.000000 3 H 1.073952 1.808954 0.000000 4 C 1.380757 2.118504 2.128146 0.000000 5 H 2.106495 3.046919 2.426841 1.076038 0.000000 6 C 2.410170 2.703426 3.374939 1.380600 2.106481 7 H 2.703301 2.553344 3.757310 2.118495 3.047046 8 H 3.375235 3.757466 4.247749 2.128390 2.427449 9 C 3.223054 3.463742 4.105548 2.802528 3.339625 10 H 3.467050 3.368359 4.443609 3.254068 4.021247 11 H 4.104426 4.439914 4.954369 3.408694 3.726745 12 C 2.800480 3.250122 3.408078 2.778250 3.142721 13 H 3.335844 4.016584 3.725152 3.139818 3.134862 14 C 2.138262 2.415929 2.570318 2.802071 3.338980 15 H 2.417440 2.191564 2.975862 3.255162 4.021981 16 H 2.569502 2.977578 2.549356 3.405866 3.723111 6 7 8 9 10 6 C 0.000000 7 H 1.074289 0.000000 8 H 1.073993 1.808780 0.000000 9 C 2.139750 2.415869 2.572370 0.000000 10 H 2.416992 2.189478 2.975836 1.074397 0.000000 11 H 2.572837 2.978497 2.553965 1.073985 1.808794 12 C 2.801386 3.249815 3.409545 1.380707 2.120484 13 H 3.336704 4.016350 3.726808 2.105656 3.047890 14 C 3.223552 3.463392 4.106432 2.412417 2.710053 15 H 3.468704 3.369275 4.445302 2.709641 2.565478 16 H 4.103115 4.438472 4.953335 3.375044 3.763622 11 12 13 14 15 11 H 0.000000 12 C 2.126753 0.000000 13 H 2.423343 1.076306 0.000000 14 C 3.375620 1.380780 2.105472 0.000000 15 H 3.763068 2.119893 3.047149 1.074340 0.000000 16 H 4.244526 2.126144 2.421789 1.073851 1.809792 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 1.068312 1.205485 -0.178811 2 1 0 1.093754 1.276914 -1.250503 3 1 0 1.274615 2.124365 0.337398 4 6 0 1.389387 0.000712 0.414420 5 1 0 1.568940 0.001173 1.475372 6 6 0 1.070371 -1.204684 -0.178290 7 1 0 1.094532 -1.276430 -1.249909 8 1 0 1.278111 -2.123383 0.337749 9 6 0 -1.069378 -1.206643 -0.177974 10 1 0 -1.094934 -1.283455 -1.249317 11 1 0 -1.275849 -2.123091 0.342542 12 6 0 -1.388862 -0.000520 0.413252 13 1 0 -1.565922 -0.000303 1.474894 14 6 0 -1.069950 1.205775 -0.178103 15 1 0 -1.097804 1.282022 -1.249372 16 1 0 -1.274731 2.121435 0.344187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396626 3.7617536 2.3826181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9273809847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000076 -0.000512 -0.005754 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797013 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536786 -0.000741818 -0.000004010 2 1 0.000076078 -0.000147095 -0.000064847 3 1 -0.000000148 0.000013695 0.000033009 4 6 0.000558110 0.000116931 0.000098015 5 1 0.000148756 0.000046100 -0.000176441 6 6 -0.000103009 0.000581089 0.000434716 7 1 0.000077788 0.000104515 0.000039660 8 1 -0.000021700 -0.000058481 -0.000060393 9 6 -0.000199697 0.000568988 0.000106430 10 1 0.000048376 -0.000053811 -0.000148393 11 1 -0.000005019 0.000029610 0.000137225 12 6 0.000017452 0.000378227 -0.000478912 13 1 0.000083043 0.000046522 -0.000026758 14 6 0.000077044 -0.000595332 0.000161484 15 1 0.000063331 -0.000095219 -0.000111704 16 1 -0.000283620 -0.000193921 0.000060920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741818 RMS 0.000256703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977930 RMS 0.000187694 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07133 0.00315 0.01112 0.01803 0.02071 Eigenvalues --- 0.02360 0.04085 0.04355 0.05290 0.05587 Eigenvalues --- 0.06242 0.06307 0.06589 0.07172 0.07284 Eigenvalues --- 0.07987 0.08262 0.08522 0.08724 0.09551 Eigenvalues --- 0.09984 0.12719 0.14968 0.15261 0.15889 Eigenvalues --- 0.19066 0.20106 0.28205 0.36030 0.36037 Eigenvalues --- 0.36043 0.36055 0.36060 0.36079 0.36099 Eigenvalues --- 0.36300 0.36376 0.37163 0.39914 0.41690 Eigenvalues --- 0.46259 0.556361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D19 R3 D41 1 0.58832 -0.52949 0.14238 -0.14043 -0.13223 D16 D38 R14 A3 R6 1 0.13210 -0.13207 -0.12999 -0.12144 0.12061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00120 -0.00762 -0.00020 -0.07133 2 R2 0.00170 -0.00264 0.00002 0.00315 3 R3 0.04937 -0.14043 0.00018 0.01112 4 R4 -0.53654 0.58832 -0.00003 0.01803 5 R5 -0.00025 -0.00795 0.00005 0.02071 6 R6 -0.05392 0.12061 0.00002 0.02360 7 R7 -0.00429 -0.00063 0.00007 0.04085 8 R8 -0.00486 0.00010 -0.00005 0.04355 9 R9 0.39269 -0.52949 -0.00008 0.05290 10 R10 -0.00426 -0.00246 0.00006 0.05587 11 R11 -0.00486 0.00026 -0.00003 0.06242 12 R12 -0.06234 0.10659 0.00003 0.06307 13 R13 -0.00018 -0.00716 0.00005 0.06589 14 R14 0.03032 -0.12999 0.00017 0.07172 15 R15 0.00129 -0.00297 0.00006 0.07284 16 R16 0.00157 0.00034 -0.00002 0.07987 17 A1 -0.01664 0.01535 -0.00006 0.08262 18 A2 -0.01091 0.04195 0.00005 0.08522 19 A3 -0.03773 -0.12144 -0.00014 0.08724 20 A4 -0.03659 0.04716 0.00006 0.09551 21 A5 0.03493 0.00373 0.00015 0.09984 22 A6 0.12235 -0.08925 0.00004 0.12719 23 A7 -0.00842 0.00350 -0.00003 0.14968 24 A8 -0.01524 0.01921 0.00001 0.15261 25 A9 0.00593 -0.01944 -0.00005 0.15889 26 A10 0.01496 -0.03836 0.00021 0.19066 27 A11 0.03590 -0.03734 0.00032 0.20106 28 A12 -0.02079 0.10332 0.00048 0.28205 29 A13 0.01414 -0.01337 0.00001 0.36030 30 A14 -0.05925 0.09093 -0.00003 0.36037 31 A15 -0.05041 -0.01942 -0.00001 0.36043 32 A16 -0.06329 0.10201 -0.00009 0.36055 33 A17 -0.03623 -0.02772 0.00007 0.36060 34 A18 -0.03432 0.09163 -0.00018 0.36079 35 A19 0.01346 -0.01254 -0.00011 0.36099 36 A20 0.02478 -0.04698 0.00004 0.36300 37 A21 0.02916 -0.02522 0.00011 0.36376 38 A22 0.01171 -0.02881 0.00001 0.37163 39 A23 -0.02411 0.02075 -0.00004 0.39914 40 A24 -0.00808 0.01008 0.00021 0.41690 41 A25 0.17075 -0.11078 0.00025 0.46259 42 A26 0.01244 -0.09731 0.00153 0.55636 43 A27 0.08838 -0.01669 0.000001000.00000 44 A28 0.03718 0.02872 0.000001000.00000 45 A29 0.00290 0.05183 0.000001000.00000 46 A30 -0.18762 0.03401 0.000001000.00000 47 D1 -0.03838 0.10166 0.000001000.00000 48 D2 -0.09071 0.10729 0.000001000.00000 49 D3 0.09824 -0.11746 0.000001000.00000 50 D4 0.04592 -0.11183 0.000001000.00000 51 D5 -0.01407 -0.08175 0.000001000.00000 52 D6 -0.06640 -0.07612 0.000001000.00000 53 D7 -0.00663 0.00153 0.000001000.00000 54 D8 -0.07758 0.01837 0.000001000.00000 55 D9 0.10132 0.00770 0.000001000.00000 56 D10 -0.02811 -0.00997 0.000001000.00000 57 D11 -0.09907 0.00687 0.000001000.00000 58 D12 0.07984 -0.00380 0.000001000.00000 59 D13 -0.00462 0.00787 0.000001000.00000 60 D14 -0.07558 0.02471 0.000001000.00000 61 D15 0.10332 0.01404 0.000001000.00000 62 D16 0.07129 0.13210 0.000001000.00000 63 D17 0.20942 -0.05549 0.000001000.00000 64 D18 0.14907 -0.02463 0.000001000.00000 65 D19 0.01605 0.14238 0.000001000.00000 66 D20 0.15418 -0.04521 0.000001000.00000 67 D21 0.09383 -0.01435 0.000001000.00000 68 D22 -0.00506 -0.01128 0.000001000.00000 69 D23 -0.01011 -0.00408 0.000001000.00000 70 D24 -0.00694 -0.00692 0.000001000.00000 71 D25 -0.00015 -0.01449 0.000001000.00000 72 D26 -0.00520 -0.00729 0.000001000.00000 73 D27 -0.00203 -0.01013 0.000001000.00000 74 D28 0.00484 -0.01921 0.000001000.00000 75 D29 -0.00021 -0.01201 0.000001000.00000 76 D30 0.00296 -0.01485 0.000001000.00000 77 D31 -0.10303 0.05057 0.000001000.00000 78 D32 -0.16608 0.05832 0.000001000.00000 79 D33 -0.01538 -0.11009 0.000001000.00000 80 D34 -0.07844 -0.10235 0.000001000.00000 81 D35 -0.15830 0.06833 0.000001000.00000 82 D36 -0.22135 0.07608 0.000001000.00000 83 D37 0.07304 0.04035 0.000001000.00000 84 D38 0.20218 -0.13207 0.000001000.00000 85 D39 -0.15738 0.11393 0.000001000.00000 86 D40 0.01402 0.04019 0.000001000.00000 87 D41 0.14316 -0.13223 0.000001000.00000 88 D42 -0.21640 0.11377 0.000001000.00000 RFO step: Lambda0=5.655775440D-07 Lambda=-1.08649307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181156 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00007 0.00000 -0.00020 -0.00020 2.03007 R2 2.02948 -0.00002 0.00000 -0.00005 -0.00005 2.02942 R3 2.60925 0.00098 0.00000 0.00164 0.00164 2.61089 R4 4.04073 0.00010 0.00000 0.00245 0.00245 4.04318 R5 2.03342 0.00023 0.00000 0.00066 0.00066 2.03408 R6 2.60896 0.00073 0.00000 0.00150 0.00150 2.61045 R7 2.03011 -0.00003 0.00000 -0.00006 -0.00006 2.03005 R8 2.02955 -0.00006 0.00000 -0.00015 -0.00015 2.02940 R9 4.04354 0.00026 0.00000 -0.00036 -0.00036 4.04318 R10 2.03032 -0.00014 0.00000 -0.00031 -0.00031 2.03001 R11 2.02954 -0.00001 0.00000 -0.00009 -0.00009 2.02945 R12 2.60916 0.00057 0.00000 0.00129 0.00129 2.61045 R13 2.03392 0.00008 0.00000 0.00018 0.00018 2.03410 R14 2.60930 0.00095 0.00000 0.00156 0.00156 2.61086 R15 2.03021 -0.00011 0.00000 -0.00019 -0.00019 2.03002 R16 2.02928 0.00007 0.00000 0.00015 0.00015 2.02943 A1 2.00207 -0.00006 0.00000 -0.00047 -0.00047 2.00160 A2 2.07268 0.00004 0.00000 0.00134 0.00134 2.07401 A3 1.59480 0.00005 0.00000 0.00081 0.00081 1.59561 A4 2.08906 0.00001 0.00000 -0.00076 -0.00076 2.08830 A5 1.76381 0.00002 0.00000 0.00018 0.00018 1.76400 A6 1.80546 -0.00005 0.00000 -0.00104 -0.00104 1.80442 A7 2.05110 -0.00005 0.00000 -0.00090 -0.00090 2.05019 A8 2.12190 0.00012 0.00000 0.00120 0.00120 2.12310 A9 2.05130 -0.00008 0.00000 -0.00106 -0.00106 2.05024 A10 2.07300 0.00003 0.00000 0.00098 0.00098 2.07398 A11 2.08964 0.00001 0.00000 -0.00113 -0.00113 2.08851 A12 1.80473 -0.00006 0.00000 -0.00050 -0.00050 1.80423 A13 2.00183 -0.00003 0.00000 -0.00030 -0.00030 2.00154 A14 1.59337 0.00006 0.00000 0.00230 0.00230 1.59568 A15 1.76458 -0.00001 0.00000 -0.00069 -0.00070 1.76389 A16 1.59450 0.00003 0.00000 0.00090 0.00090 1.59540 A17 1.76512 -0.00005 0.00000 -0.00094 -0.00094 1.76418 A18 1.80355 0.00000 0.00000 0.00085 0.00085 1.80439 A19 2.00171 -0.00002 0.00000 -0.00024 -0.00024 2.00147 A20 2.07595 -0.00004 0.00000 -0.00135 -0.00135 2.07459 A21 2.08679 0.00007 0.00000 0.00111 0.00111 2.08790 A22 2.04948 -0.00009 0.00000 0.00033 0.00033 2.04981 A23 2.12508 0.00013 0.00000 -0.00130 -0.00130 2.12377 A24 2.04909 -0.00004 0.00000 0.00067 0.00067 2.04975 A25 1.80389 0.00000 0.00000 0.00024 0.00024 1.80413 A26 1.59641 0.00000 0.00000 -0.00107 -0.00107 1.59534 A27 1.76295 0.00004 0.00000 0.00077 0.00077 1.76372 A28 2.07495 0.00003 0.00000 -0.00054 -0.00054 2.07441 A29 2.08586 0.00009 0.00000 0.00202 0.00202 2.08788 A30 2.00371 -0.00014 0.00000 -0.00162 -0.00162 2.00209 D1 2.91300 0.00000 0.00000 0.00119 0.00119 2.91418 D2 -0.59952 -0.00004 0.00000 -0.00137 -0.00137 -0.60089 D3 0.30330 0.00003 0.00000 0.00110 0.00110 0.30440 D4 3.07397 -0.00001 0.00000 -0.00145 -0.00145 3.07252 D5 -1.63938 0.00004 0.00000 0.00197 0.00197 -1.63741 D6 1.13129 0.00000 0.00000 -0.00059 -0.00059 1.13071 D7 2.09306 0.00004 0.00000 0.00350 0.00350 2.09656 D8 -0.00449 0.00001 0.00000 0.00433 0.00433 -0.00017 D9 -2.02257 0.00015 0.00000 0.00614 0.00614 -2.01642 D10 -2.17399 -0.00001 0.00000 0.00322 0.00322 -2.17078 D11 2.01163 -0.00004 0.00000 0.00405 0.00405 2.01568 D12 -0.00644 0.00010 0.00000 0.00586 0.00586 -0.00058 D13 -0.00192 -0.00001 0.00000 0.00204 0.00204 0.00012 D14 -2.09948 -0.00004 0.00000 0.00287 0.00287 -2.09661 D15 2.16563 0.00010 0.00000 0.00469 0.00469 2.17032 D16 0.59808 0.00004 0.00000 0.00226 0.00226 0.60034 D17 -3.07411 0.00004 0.00000 0.00125 0.00125 -3.07286 D18 -1.13071 -0.00001 0.00000 -0.00050 -0.00050 -1.13122 D19 -2.91448 0.00001 0.00000 -0.00027 -0.00027 -2.91474 D20 -0.30349 0.00001 0.00000 -0.00127 -0.00127 -0.30476 D21 1.63991 -0.00004 0.00000 -0.00303 -0.00303 1.63689 D22 2.09947 -0.00003 0.00000 -0.00145 -0.00145 2.09802 D23 -2.16787 -0.00005 0.00000 -0.00161 -0.00161 -2.16947 D24 0.00149 0.00001 0.00000 -0.00044 -0.00044 0.00104 D25 0.00468 -0.00007 0.00000 -0.00305 -0.00305 0.00163 D26 2.02052 -0.00008 0.00000 -0.00321 -0.00321 2.01732 D27 -2.09331 -0.00003 0.00000 -0.00204 -0.00204 -2.09535 D28 -2.01097 -0.00005 0.00000 -0.00319 -0.00319 -2.01415 D29 0.00488 -0.00006 0.00000 -0.00334 -0.00334 0.00153 D30 2.17423 -0.00001 0.00000 -0.00218 -0.00218 2.17205 D31 -1.63848 -0.00001 0.00000 0.00110 0.00110 -1.63738 D32 1.12969 -0.00002 0.00000 0.00032 0.00032 1.13001 D33 2.91431 -0.00002 0.00000 -0.00002 -0.00002 2.91428 D34 -0.60071 -0.00004 0.00000 -0.00081 -0.00081 -0.60152 D35 0.30340 -0.00004 0.00000 0.00105 0.00105 0.30445 D36 3.07157 -0.00005 0.00000 0.00027 0.00027 3.07184 D37 -1.12965 0.00001 0.00000 -0.00083 -0.00083 -1.13048 D38 0.60289 0.00002 0.00000 -0.00213 -0.00213 0.60075 D39 -3.06864 -0.00007 0.00000 -0.00291 -0.00291 -3.07155 D40 1.63860 -0.00001 0.00000 -0.00168 -0.00168 1.63692 D41 -2.91205 -0.00001 0.00000 -0.00299 -0.00299 -2.91504 D42 -0.30039 -0.00010 0.00000 -0.00376 -0.00377 -0.30415 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.007819 0.001800 NO RMS Displacement 0.001811 0.001200 NO Predicted change in Energy=-5.149619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631319 -2.722777 0.037622 2 1 0 -0.110482 -2.907797 0.792303 3 1 0 1.054227 -3.606735 -0.401788 4 6 0 1.387690 -1.569206 0.115465 5 1 0 2.259053 -1.503498 -0.513041 6 6 0 0.859648 -0.387533 0.598232 7 1 0 0.131455 -0.429563 1.386901 8 1 0 1.456142 0.505402 0.585794 9 6 0 -0.646836 0.105027 -0.838989 10 1 0 -1.412193 0.076936 -0.085718 11 1 0 -0.339862 1.092256 -1.129665 12 6 0 -0.569895 -0.930148 -1.750431 13 1 0 0.052903 -0.783731 -2.616064 14 6 0 -0.876000 -2.230751 -1.398908 15 1 0 -1.655144 -2.403749 -0.679881 16 1 0 -0.742999 -3.019647 -2.115344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074265 0.000000 3 H 1.073924 1.808567 0.000000 4 C 1.381623 2.120013 2.128444 0.000000 5 H 2.106985 3.048060 2.426435 1.076387 0.000000 6 C 2.412423 2.707499 3.376561 1.381392 2.106808 7 H 2.707258 2.560024 3.761028 2.119778 3.047915 8 H 3.376680 3.761235 4.248121 2.128355 2.426476 9 C 3.224687 3.467838 4.106329 2.802380 3.337332 10 H 3.468364 3.372537 4.444385 3.254167 4.019754 11 H 4.106121 4.443760 4.955180 3.408543 3.724584 12 C 2.802422 3.253868 3.408919 2.778867 3.140511 13 H 3.337141 4.019367 3.724918 3.140044 3.131751 14 C 2.139561 2.417812 2.571645 2.802724 3.337995 15 H 2.417541 2.192572 2.977449 3.253902 4.019853 16 H 2.571409 2.977751 2.551660 3.408830 3.725372 6 7 8 9 10 6 C 0.000000 7 H 1.074258 0.000000 8 H 1.073915 1.808516 0.000000 9 C 2.139560 2.417874 2.571542 0.000000 10 H 2.417599 2.192715 2.976888 1.074234 0.000000 11 H 2.571814 2.978452 2.552024 1.073940 1.808479 12 C 2.802542 3.253510 3.409337 1.381388 2.120131 13 H 3.337590 4.019370 3.725968 2.106542 3.047935 14 C 3.224670 3.466983 4.106637 2.412858 2.708762 15 H 3.467403 3.370599 4.443557 2.708497 2.562392 16 H 4.106093 4.442850 4.955637 3.376672 3.762450 11 12 13 14 15 11 H 0.000000 12 C 2.128000 0.000000 13 H 2.425485 1.076399 0.000000 14 C 3.376731 1.381607 2.106702 0.000000 15 H 3.762224 2.120223 3.048062 1.074240 0.000000 16 H 4.247568 2.128176 2.425592 1.073930 1.808837 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 1.069645 1.206379 -0.178199 2 1 0 1.096546 1.280564 -1.249562 3 1 0 1.275705 2.124045 0.340204 4 6 0 1.389367 -0.000067 0.414378 5 1 0 1.565896 -0.000316 1.476191 6 6 0 1.069907 -1.206044 -0.178757 7 1 0 1.096334 -1.279460 -1.250178 8 1 0 1.276332 -2.124075 0.338833 9 6 0 -1.069653 -1.206505 -0.178128 10 1 0 -1.096380 -1.281678 -1.249396 11 1 0 -1.275692 -2.123799 0.340974 12 6 0 -1.389500 -0.000097 0.413910 13 1 0 -1.565855 0.000120 1.475764 14 6 0 -1.069916 1.206353 -0.178697 15 1 0 -1.096026 1.280715 -1.250042 16 1 0 -1.275955 2.123768 0.340170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349972 3.7600103 2.3809187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8464342638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000167 0.000188 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802163 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089279 0.000095357 -0.000010367 2 1 -0.000003452 -0.000008085 -0.000013678 3 1 0.000015961 0.000004272 -0.000011689 4 6 -0.000060501 -0.000142468 0.000064697 5 1 -0.000012465 -0.000008387 0.000025620 6 6 0.000048601 0.000009277 0.000040049 7 1 -0.000014596 0.000019364 -0.000008044 8 1 0.000021598 0.000001731 -0.000029422 9 6 -0.000048609 0.000075934 -0.000044032 10 1 -0.000006754 -0.000024217 0.000013443 11 1 0.000013134 0.000003231 0.000009482 12 6 -0.000056352 -0.000139218 0.000008903 13 1 -0.000039563 -0.000000172 -0.000002441 14 6 0.000123973 0.000138579 -0.000020721 15 1 -0.000024190 -0.000012747 -0.000030672 16 1 -0.000046065 -0.000012450 0.000008873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142468 RMS 0.000051502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122679 RMS 0.000026164 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07121 0.00287 0.01038 0.01716 0.02105 Eigenvalues --- 0.02379 0.04055 0.04321 0.05278 0.05600 Eigenvalues --- 0.06211 0.06302 0.06590 0.07226 0.07293 Eigenvalues --- 0.07959 0.08260 0.08521 0.08721 0.09546 Eigenvalues --- 0.09994 0.12727 0.14954 0.15256 0.15878 Eigenvalues --- 0.18946 0.19847 0.27765 0.36030 0.36035 Eigenvalues --- 0.36043 0.36056 0.36062 0.36087 0.36110 Eigenvalues --- 0.36303 0.36378 0.37128 0.39936 0.41632 Eigenvalues --- 0.46085 0.560991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 D19 R14 1 0.59014 -0.52574 -0.14543 0.13917 -0.13525 D38 D41 D16 A3 R6 1 -0.13357 -0.13325 0.12924 -0.12371 0.12167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00117 -0.00738 0.00001 -0.07121 2 R2 0.00169 -0.00198 0.00001 0.00287 3 R3 0.04959 -0.14543 -0.00002 0.01038 4 R4 -0.53623 0.59014 0.00002 0.01716 5 R5 -0.00015 -0.00895 0.00001 0.02105 6 R6 -0.05378 0.12167 0.00001 0.02379 7 R7 -0.00430 -0.00018 0.00001 0.04055 8 R8 -0.00488 0.00117 0.00002 0.04321 9 R9 0.39260 -0.52574 -0.00001 0.05278 10 R10 -0.00430 -0.00097 0.00000 0.05600 11 R11 -0.00487 0.00047 0.00001 0.06211 12 R12 -0.06208 0.10853 0.00000 0.06302 13 R13 -0.00015 -0.00766 0.00000 0.06590 14 R14 0.03060 -0.13525 -0.00002 0.07226 15 R15 0.00126 -0.00244 0.00002 0.07293 16 R16 0.00159 -0.00008 0.00000 0.07959 17 A1 -0.01670 0.01639 0.00000 0.08260 18 A2 -0.01073 0.04378 0.00000 0.08521 19 A3 -0.03771 -0.12371 0.00001 0.08721 20 A4 -0.03665 0.04586 0.00001 0.09546 21 A5 0.03503 0.00363 -0.00001 0.09994 22 A6 0.12222 -0.08977 -0.00001 0.12727 23 A7 -0.00856 0.00176 -0.00001 0.14954 24 A8 -0.01516 0.02148 -0.00001 0.15256 25 A9 0.00574 -0.01994 -0.00001 0.15878 26 A10 0.01517 -0.03712 0.00002 0.18946 27 A11 0.03572 -0.03832 0.00003 0.19847 28 A12 -0.02085 0.10239 0.00007 0.27765 29 A13 0.01418 -0.01279 0.00000 0.36030 30 A14 -0.05891 0.08811 -0.00001 0.36035 31 A15 -0.05053 -0.01763 -0.00001 0.36043 32 A16 -0.06332 0.09929 0.00000 0.36056 33 A17 -0.03642 -0.02688 -0.00001 0.36062 34 A18 -0.03398 0.09142 0.00000 0.36087 35 A19 0.01346 -0.01181 0.00002 0.36110 36 A20 0.02465 -0.04713 -0.00001 0.36303 37 A21 0.02933 -0.02489 0.00000 0.36378 38 A22 0.01169 -0.02697 -0.00002 0.37128 39 A23 -0.02420 0.01980 0.00000 0.39936 40 A24 -0.00808 0.00922 0.00004 0.41632 41 A25 0.17076 -0.10925 0.00016 0.46085 42 A26 0.01226 -0.09844 -0.00015 0.56099 43 A27 0.08815 -0.01536 0.000001000.00000 44 A28 0.03716 0.02777 0.000001000.00000 45 A29 0.00296 0.05226 0.000001000.00000 46 A30 -0.18771 0.03359 0.000001000.00000 47 D1 -0.03825 0.10345 0.000001000.00000 48 D2 -0.09100 0.10896 0.000001000.00000 49 D3 0.09839 -0.11938 0.000001000.00000 50 D4 0.04564 -0.11387 0.000001000.00000 51 D5 -0.01373 -0.08263 0.000001000.00000 52 D6 -0.06648 -0.07711 0.000001000.00000 53 D7 -0.00621 0.00532 0.000001000.00000 54 D8 -0.07685 0.02303 0.000001000.00000 55 D9 0.10232 0.01289 0.000001000.00000 56 D10 -0.02773 -0.00569 0.000001000.00000 57 D11 -0.09838 0.01202 0.000001000.00000 58 D12 0.08080 0.00187 0.000001000.00000 59 D13 -0.00449 0.01052 0.000001000.00000 60 D14 -0.07514 0.02823 0.000001000.00000 61 D15 0.10404 0.01808 0.000001000.00000 62 D16 0.07168 0.12924 0.000001000.00000 63 D17 0.20969 -0.05606 0.000001000.00000 64 D18 0.14910 -0.02425 0.000001000.00000 65 D19 0.01602 0.13917 0.000001000.00000 66 D20 0.15403 -0.04613 0.000001000.00000 67 D21 0.09344 -0.01432 0.000001000.00000 68 D22 -0.00536 -0.01240 0.000001000.00000 69 D23 -0.01042 -0.00505 0.000001000.00000 70 D24 -0.00704 -0.00730 0.000001000.00000 71 D25 -0.00064 -0.01631 0.000001000.00000 72 D26 -0.00570 -0.00896 0.000001000.00000 73 D27 -0.00232 -0.01120 0.000001000.00000 74 D28 0.00438 -0.02118 0.000001000.00000 75 D29 -0.00068 -0.01383 0.000001000.00000 76 D30 0.00270 -0.01608 0.000001000.00000 77 D31 -0.10291 0.04984 0.000001000.00000 78 D32 -0.16609 0.05755 0.000001000.00000 79 D33 -0.01550 -0.10719 0.000001000.00000 80 D34 -0.07867 -0.09948 0.000001000.00000 81 D35 -0.15816 0.06876 0.000001000.00000 82 D36 -0.22134 0.07646 0.000001000.00000 83 D37 0.07308 0.03944 0.000001000.00000 84 D38 0.20180 -0.13357 0.000001000.00000 85 D39 -0.15798 0.11042 0.000001000.00000 86 D40 0.01394 0.03976 0.000001000.00000 87 D41 0.14266 -0.13325 0.000001000.00000 88 D42 -0.21713 0.11075 0.000001000.00000 RFO step: Lambda0=1.253776062D-09 Lambda=-2.81597421D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049388 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R2 2.02942 0.00001 0.00000 0.00004 0.00004 2.02947 R3 2.61089 -0.00012 0.00000 -0.00021 -0.00021 2.61068 R4 4.04318 0.00004 0.00000 -0.00061 -0.00061 4.04257 R5 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R6 2.61045 0.00003 0.00000 0.00005 0.00005 2.61051 R7 2.03005 0.00000 0.00000 0.00002 0.00002 2.03007 R8 2.02940 0.00001 0.00000 0.00006 0.00006 2.02947 R9 4.04318 0.00007 0.00000 -0.00041 -0.00041 4.04277 R10 2.03001 0.00001 0.00000 0.00006 0.00006 2.03007 R11 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R12 2.61045 0.00004 0.00000 0.00013 0.00013 2.61057 R13 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03405 R14 2.61086 -0.00012 0.00000 -0.00025 -0.00025 2.61061 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A2 2.07401 0.00001 0.00000 0.00024 0.00024 2.07425 A3 1.59561 -0.00003 0.00000 -0.00010 -0.00010 1.59551 A4 2.08830 -0.00001 0.00000 -0.00031 -0.00031 2.08799 A5 1.76400 0.00001 0.00000 0.00020 0.00020 1.76419 A6 1.80442 0.00001 0.00000 0.00007 0.00007 1.80449 A7 2.05019 -0.00002 0.00000 -0.00027 -0.00027 2.04993 A8 2.12310 0.00004 0.00000 0.00038 0.00038 2.12348 A9 2.05024 -0.00002 0.00000 -0.00021 -0.00021 2.05003 A10 2.07398 0.00001 0.00000 0.00015 0.00015 2.07413 A11 2.08851 -0.00001 0.00000 -0.00021 -0.00021 2.08831 A12 1.80423 0.00001 0.00000 0.00006 0.00006 1.80429 A13 2.00154 0.00001 0.00000 0.00004 0.00004 2.00157 A14 1.59568 -0.00004 0.00000 -0.00005 -0.00005 1.59563 A15 1.76389 0.00001 0.00000 0.00005 0.00005 1.76393 A16 1.59540 -0.00002 0.00000 -0.00014 -0.00014 1.59526 A17 1.76418 0.00001 0.00000 0.00009 0.00009 1.76427 A18 1.80439 -0.00001 0.00000 0.00011 0.00011 1.80450 A19 2.00147 0.00001 0.00000 0.00004 0.00004 2.00151 A20 2.07459 0.00000 0.00000 -0.00016 -0.00016 2.07443 A21 2.08790 0.00000 0.00000 0.00008 0.00008 2.08798 A22 2.04981 -0.00001 0.00000 0.00018 0.00018 2.04999 A23 2.12377 0.00003 0.00000 -0.00021 -0.00021 2.12356 A24 2.04975 -0.00002 0.00000 0.00004 0.00004 2.04979 A25 1.80413 0.00002 0.00000 0.00024 0.00024 1.80437 A26 1.59534 0.00000 0.00000 0.00032 0.00032 1.59566 A27 1.76372 0.00001 0.00000 0.00019 0.00019 1.76392 A28 2.07441 0.00000 0.00000 -0.00024 -0.00024 2.07417 A29 2.08788 0.00000 0.00000 0.00021 0.00021 2.08808 A30 2.00209 -0.00002 0.00000 -0.00038 -0.00038 2.00172 D1 2.91418 0.00000 0.00000 -0.00050 -0.00050 2.91368 D2 -0.60089 -0.00001 0.00000 -0.00084 -0.00084 -0.60173 D3 0.30440 0.00000 0.00000 -0.00036 -0.00036 0.30405 D4 3.07252 -0.00001 0.00000 -0.00069 -0.00069 3.07182 D5 -1.63741 -0.00002 0.00000 -0.00050 -0.00050 -1.63791 D6 1.13071 -0.00003 0.00000 -0.00084 -0.00084 1.12987 D7 2.09656 0.00000 0.00000 0.00120 0.00120 2.09776 D8 -0.00017 0.00000 0.00000 0.00131 0.00131 0.00115 D9 -2.01642 0.00002 0.00000 0.00160 0.00160 -2.01482 D10 -2.17078 0.00000 0.00000 0.00120 0.00120 -2.16957 D11 2.01568 0.00000 0.00000 0.00132 0.00132 2.01700 D12 -0.00058 0.00002 0.00000 0.00161 0.00161 0.00103 D13 0.00012 0.00000 0.00000 0.00097 0.00097 0.00109 D14 -2.09661 0.00000 0.00000 0.00108 0.00108 -2.09552 D15 2.17032 0.00002 0.00000 0.00137 0.00137 2.17169 D16 0.60034 0.00001 0.00000 0.00030 0.00030 0.60064 D17 -3.07286 0.00002 0.00000 0.00027 0.00027 -3.07259 D18 -1.13122 0.00004 0.00000 0.00027 0.00027 -1.13094 D19 -2.91474 -0.00001 0.00000 -0.00005 -0.00005 -2.91479 D20 -0.30476 0.00001 0.00000 -0.00008 -0.00008 -0.30483 D21 1.63689 0.00002 0.00000 -0.00007 -0.00007 1.63681 D22 2.09802 -0.00001 0.00000 0.00002 0.00002 2.09804 D23 -2.16947 -0.00001 0.00000 0.00004 0.00004 -2.16943 D24 0.00104 -0.00001 0.00000 0.00021 0.00021 0.00125 D25 0.00163 -0.00001 0.00000 -0.00014 -0.00014 0.00149 D26 2.01732 -0.00001 0.00000 -0.00011 -0.00011 2.01721 D27 -2.09535 -0.00001 0.00000 0.00006 0.00006 -2.09529 D28 -2.01415 -0.00001 0.00000 -0.00017 -0.00017 -2.01432 D29 0.00153 -0.00001 0.00000 -0.00015 -0.00015 0.00139 D30 2.17205 -0.00001 0.00000 0.00002 0.00002 2.17208 D31 -1.63738 -0.00003 0.00000 -0.00040 -0.00040 -1.63777 D32 1.13001 -0.00003 0.00000 -0.00036 -0.00036 1.12965 D33 2.91428 0.00000 0.00000 -0.00024 -0.00024 2.91404 D34 -0.60152 0.00000 0.00000 -0.00020 -0.00020 -0.60172 D35 0.30445 -0.00002 0.00000 -0.00017 -0.00017 0.30429 D36 3.07184 -0.00002 0.00000 -0.00012 -0.00012 3.07171 D37 -1.13048 0.00002 0.00000 -0.00028 -0.00028 -1.13076 D38 0.60075 0.00003 0.00000 0.00017 0.00017 0.60092 D39 -3.07155 -0.00001 0.00000 -0.00078 -0.00078 -3.07233 D40 1.63692 0.00002 0.00000 -0.00021 -0.00021 1.63671 D41 -2.91504 0.00003 0.00000 0.00024 0.00024 -2.91480 D42 -0.30415 -0.00002 0.00000 -0.00071 -0.00071 -0.30486 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-1.401678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631503 -2.722871 0.037331 2 1 0 -0.110241 -2.908767 0.791843 3 1 0 1.054958 -3.606342 -0.402591 4 6 0 1.387501 -1.569233 0.115796 5 1 0 2.258979 -1.503369 -0.512488 6 6 0 0.859345 -0.387487 0.598339 7 1 0 0.130927 -0.429278 1.386827 8 1 0 1.456056 0.505343 0.585918 9 6 0 -0.646593 0.105071 -0.839130 10 1 0 -1.412060 0.077029 -0.085922 11 1 0 -0.339538 1.092272 -1.129854 12 6 0 -0.569783 -0.930266 -1.750499 13 1 0 0.052820 -0.784140 -2.616287 14 6 0 -0.875908 -2.230609 -1.398540 15 1 0 -1.655106 -2.403069 -0.679430 16 1 0 -0.743835 -3.019795 -2.114826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.073948 1.808582 0.000000 4 C 1.381510 2.120052 2.128173 0.000000 5 H 2.106695 3.047888 2.425745 1.076360 0.000000 6 C 2.412605 2.708209 3.376559 1.381420 2.106681 7 H 2.707820 2.561257 3.761593 2.119905 3.047896 8 H 3.376715 3.761893 4.247820 2.128281 2.426129 9 C 3.224744 3.468569 4.106145 2.802271 3.337083 10 H 3.468542 3.373452 4.444510 3.253984 4.019470 11 H 4.106161 4.444526 4.954846 3.408507 3.724350 12 C 2.802295 3.254097 3.408521 2.778902 3.140543 13 H 3.336951 4.019449 3.724184 3.140385 3.132155 14 C 2.139237 2.417420 2.571536 2.802437 3.337886 15 H 2.417561 2.192483 2.978078 3.253479 4.019626 16 H 2.571283 2.976993 2.551752 3.409164 3.726114 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.073947 1.808573 0.000000 9 C 2.139342 2.417634 2.571403 0.000000 10 H 2.417285 2.192292 2.976728 1.074266 0.000000 11 H 2.571703 2.978278 2.551964 1.073950 1.808539 12 C 2.802510 3.253430 3.409376 1.381455 2.120116 13 H 3.337909 4.019571 3.726386 2.106695 3.047989 14 C 3.224241 3.466523 4.106283 2.412660 2.708435 15 H 3.466660 3.369746 4.442893 2.708019 2.561681 16 H 4.106154 4.442698 4.955818 3.376632 3.762087 11 12 13 14 15 11 H 0.000000 12 C 2.128115 0.000000 13 H 2.425768 1.076372 0.000000 14 C 3.376599 1.381477 2.106588 0.000000 15 H 3.761782 2.119968 3.047845 1.074250 0.000000 16 H 4.247672 2.128182 2.425753 1.073929 1.808626 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 1.070191 1.205975 -0.177867 2 1 0 1.097304 1.280982 -1.249160 3 1 0 1.276627 2.123152 0.341299 4 6 0 1.389412 -0.000783 0.414082 5 1 0 1.566090 -0.001291 1.475842 6 6 0 1.069113 -1.206630 -0.178932 7 1 0 1.095214 -1.280274 -1.250355 8 1 0 1.275235 -2.124667 0.338837 9 6 0 -1.070228 -1.205991 -0.177835 10 1 0 -1.097078 -1.281218 -1.249128 11 1 0 -1.276727 -2.123126 0.341385 12 6 0 -1.389490 0.000759 0.413979 13 1 0 -1.566064 0.001446 1.475768 14 6 0 -1.069046 1.206668 -0.178961 15 1 0 -1.095179 1.280462 -1.250354 16 1 0 -1.275124 2.124545 0.339071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351691 3.7604790 2.3810587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8534349153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000002 0.000259 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802293 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038837 -0.000004753 0.000008426 2 1 -0.000005840 -0.000001374 -0.000009052 3 1 -0.000004337 0.000002493 0.000004147 4 6 -0.000003163 -0.000032245 0.000048353 5 1 0.000012793 0.000004278 0.000010885 6 6 0.000057014 0.000003847 0.000045264 7 1 0.000001802 0.000010957 -0.000006804 8 1 0.000001909 -0.000012024 -0.000017077 9 6 -0.000049358 0.000043504 -0.000051835 10 1 0.000006387 -0.000011394 -0.000009894 11 1 0.000006549 -0.000005013 0.000007020 12 6 -0.000027867 -0.000009122 0.000014115 13 1 -0.000022403 0.000019313 -0.000010515 14 6 -0.000003725 0.000015199 -0.000029648 15 1 -0.000006972 -0.000015932 -0.000003419 16 1 -0.000001625 -0.000007734 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057014 RMS 0.000021564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079766 RMS 0.000014113 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07160 0.00360 0.01132 0.01730 0.02089 Eigenvalues --- 0.02419 0.04013 0.04256 0.05271 0.05598 Eigenvalues --- 0.06181 0.06303 0.06585 0.07267 0.07314 Eigenvalues --- 0.07923 0.08266 0.08520 0.08695 0.09542 Eigenvalues --- 0.09986 0.12740 0.14947 0.15267 0.15870 Eigenvalues --- 0.18741 0.19651 0.27255 0.36030 0.36033 Eigenvalues --- 0.36045 0.36056 0.36063 0.36091 0.36125 Eigenvalues --- 0.36306 0.36379 0.37091 0.39952 0.41562 Eigenvalues --- 0.45784 0.562231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 D19 1 0.59978 -0.51144 -0.15255 -0.14185 0.13680 D38 D41 A3 R6 D16 1 -0.13100 -0.12973 -0.12923 0.12340 0.12212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00116 -0.00776 -0.00001 -0.07160 2 R2 0.00170 -0.00138 0.00000 0.00360 3 R3 0.04955 -0.15255 0.00000 0.01132 4 R4 -0.53619 0.59978 0.00001 0.01730 5 R5 -0.00016 -0.01055 0.00000 0.02089 6 R6 -0.05377 0.12340 0.00001 0.02419 7 R7 -0.00429 0.00017 0.00001 0.04013 8 R8 -0.00487 0.00235 0.00000 0.04256 9 R9 0.39250 -0.51144 0.00000 0.05271 10 R10 -0.00429 0.00050 0.00000 0.05598 11 R11 -0.00487 0.00078 0.00000 0.06181 12 R12 -0.06204 0.11102 0.00000 0.06303 13 R13 -0.00016 -0.00860 0.00000 0.06585 14 R14 0.03056 -0.14185 -0.00001 0.07267 15 R15 0.00126 -0.00250 0.00000 0.07314 16 R16 0.00159 -0.00047 0.00001 0.07923 17 A1 -0.01670 0.01810 -0.00001 0.08266 18 A2 -0.01070 0.04370 0.00000 0.08520 19 A3 -0.03770 -0.12923 0.00000 0.08695 20 A4 -0.03670 0.04768 0.00000 0.09542 21 A5 0.03510 0.00262 0.00000 0.09986 22 A6 0.12216 -0.09018 0.00000 0.12740 23 A7 -0.00857 0.00101 -0.00001 0.14947 24 A8 -0.01515 0.02340 0.00001 0.15267 25 A9 0.00573 -0.01946 -0.00001 0.15870 26 A10 0.01518 -0.03660 0.00007 0.18741 27 A11 0.03570 -0.03788 0.00005 0.19651 28 A12 -0.02089 0.10213 0.00008 0.27255 29 A13 0.01418 -0.01162 0.00000 0.36030 30 A14 -0.05886 0.08032 0.00000 0.36033 31 A15 -0.05052 -0.01406 0.00001 0.36045 32 A16 -0.06333 0.09615 0.00000 0.36056 33 A17 -0.03638 -0.02541 0.00001 0.36063 34 A18 -0.03398 0.08839 0.00000 0.36091 35 A19 0.01347 -0.01045 -0.00002 0.36125 36 A20 0.02463 -0.04546 0.00001 0.36306 37 A21 0.02933 -0.02543 0.00001 0.36379 38 A22 0.01171 -0.02798 -0.00002 0.37091 39 A23 -0.02419 0.02441 0.00000 0.39952 40 A24 -0.00809 0.00604 0.00003 0.41562 41 A25 0.17079 -0.10864 0.00003 0.45784 42 A26 0.01233 -0.10006 -0.00001 0.56223 43 A27 0.08811 -0.01627 0.000001000.00000 44 A28 0.03708 0.02933 0.000001000.00000 45 A29 0.00292 0.05063 0.000001000.00000 46 A30 -0.18788 0.03492 0.000001000.00000 47 D1 -0.03831 0.10943 0.000001000.00000 48 D2 -0.09108 0.11993 0.000001000.00000 49 D3 0.09831 -0.12093 0.000001000.00000 50 D4 0.04554 -0.11043 0.000001000.00000 51 D5 -0.01378 -0.08353 0.000001000.00000 52 D6 -0.06655 -0.07303 0.000001000.00000 53 D7 -0.00603 -0.00420 0.000001000.00000 54 D8 -0.07670 0.01235 0.000001000.00000 55 D9 0.10261 0.00135 0.000001000.00000 56 D10 -0.02755 -0.01488 0.000001000.00000 57 D11 -0.09822 0.00167 0.000001000.00000 58 D12 0.08109 -0.00932 0.000001000.00000 59 D13 -0.00434 0.00275 0.000001000.00000 60 D14 -0.07501 0.01930 0.000001000.00000 61 D15 0.10430 0.00830 0.000001000.00000 62 D16 0.07167 0.12212 0.000001000.00000 63 D17 0.20966 -0.05841 0.000001000.00000 64 D18 0.14907 -0.02215 0.000001000.00000 65 D19 0.01598 0.13680 0.000001000.00000 66 D20 0.15397 -0.04374 0.000001000.00000 67 D21 0.09338 -0.00748 0.000001000.00000 68 D22 -0.00537 -0.01627 0.000001000.00000 69 D23 -0.01042 -0.00807 0.000001000.00000 70 D24 -0.00703 -0.01148 0.000001000.00000 71 D25 -0.00066 -0.01843 0.000001000.00000 72 D26 -0.00571 -0.01022 0.000001000.00000 73 D27 -0.00233 -0.01363 0.000001000.00000 74 D28 0.00434 -0.02316 0.000001000.00000 75 D29 -0.00071 -0.01496 0.000001000.00000 76 D30 0.00268 -0.01837 0.000001000.00000 77 D31 -0.10293 0.05013 0.000001000.00000 78 D32 -0.16608 0.05833 0.000001000.00000 79 D33 -0.01552 -0.10188 0.000001000.00000 80 D34 -0.07867 -0.09368 0.000001000.00000 81 D35 -0.15815 0.06851 0.000001000.00000 82 D36 -0.22129 0.07671 0.000001000.00000 83 D37 0.07300 0.04304 0.000001000.00000 84 D38 0.20178 -0.13100 0.000001000.00000 85 D39 -0.15816 0.11555 0.000001000.00000 86 D40 0.01390 0.04430 0.000001000.00000 87 D41 0.14268 -0.12973 0.000001000.00000 88 D42 -0.21726 0.11681 0.000001000.00000 RFO step: Lambda0=8.256177131D-10 Lambda=-8.90812684D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016115 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R2 2.02947 -0.00001 0.00000 -0.00001 -0.00001 2.02946 R3 2.61068 0.00000 0.00000 0.00006 0.00006 2.61074 R4 4.04257 0.00005 0.00000 0.00018 0.00018 4.04275 R5 2.03403 0.00000 0.00000 0.00003 0.00003 2.03406 R6 2.61051 0.00001 0.00000 0.00002 0.00002 2.61053 R7 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03006 R8 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R9 4.04277 0.00008 0.00000 0.00022 0.00022 4.04299 R10 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R11 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R12 2.61057 0.00000 0.00000 0.00001 0.00001 2.61058 R13 2.03405 0.00000 0.00000 0.00002 0.00002 2.03407 R14 2.61061 0.00001 0.00000 0.00007 0.00007 2.61068 R15 2.03004 0.00001 0.00000 0.00001 0.00001 2.03005 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 2.00160 0.00000 0.00000 -0.00003 -0.00003 2.00157 A2 2.07425 0.00001 0.00000 0.00005 0.00005 2.07430 A3 1.59551 -0.00002 0.00000 -0.00008 -0.00008 1.59543 A4 2.08799 -0.00001 0.00000 -0.00001 -0.00001 2.08798 A5 1.76419 0.00001 0.00000 -0.00002 -0.00002 1.76418 A6 1.80449 0.00001 0.00000 0.00008 0.00008 1.80456 A7 2.04993 0.00000 0.00000 0.00004 0.00004 2.04997 A8 2.12348 0.00001 0.00000 0.00001 0.00001 2.12349 A9 2.05003 -0.00001 0.00000 -0.00005 -0.00005 2.04998 A10 2.07413 0.00000 0.00000 0.00002 0.00002 2.07415 A11 2.08831 -0.00001 0.00000 -0.00007 -0.00007 2.08824 A12 1.80429 0.00001 0.00000 0.00009 0.00009 1.80438 A13 2.00157 0.00000 0.00000 -0.00001 -0.00001 2.00156 A14 1.59563 -0.00002 0.00000 -0.00006 -0.00006 1.59556 A15 1.76393 0.00001 0.00000 0.00009 0.00009 1.76402 A16 1.59526 -0.00001 0.00000 0.00005 0.00005 1.59531 A17 1.76427 0.00001 0.00000 0.00003 0.00003 1.76431 A18 1.80450 0.00000 0.00000 0.00002 0.00002 1.80452 A19 2.00151 0.00000 0.00000 0.00001 0.00001 2.00153 A20 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07438 A21 2.08798 0.00000 0.00000 -0.00002 -0.00002 2.08796 A22 2.04999 -0.00002 0.00000 -0.00005 -0.00005 2.04994 A23 2.12356 0.00002 0.00000 0.00001 0.00001 2.12357 A24 2.04979 0.00000 0.00000 0.00009 0.00009 2.04988 A25 1.80437 0.00001 0.00000 0.00003 0.00003 1.80440 A26 1.59566 -0.00001 0.00000 -0.00006 -0.00006 1.59560 A27 1.76392 0.00001 0.00000 0.00002 0.00002 1.76394 A28 2.07417 0.00000 0.00000 0.00008 0.00008 2.07425 A29 2.08808 0.00000 0.00000 -0.00003 -0.00003 2.08806 A30 2.00172 -0.00001 0.00000 -0.00005 -0.00005 2.00167 D1 2.91368 0.00000 0.00000 -0.00007 -0.00007 2.91361 D2 -0.60173 -0.00001 0.00000 -0.00008 -0.00008 -0.60180 D3 0.30405 0.00000 0.00000 -0.00007 -0.00007 0.30397 D4 3.07182 -0.00001 0.00000 -0.00008 -0.00008 3.07174 D5 -1.63791 -0.00001 0.00000 -0.00010 -0.00010 -1.63801 D6 1.12987 -0.00002 0.00000 -0.00011 -0.00011 1.12976 D7 2.09776 0.00000 0.00000 -0.00009 -0.00009 2.09767 D8 0.00115 0.00000 0.00000 -0.00016 -0.00016 0.00099 D9 -2.01482 0.00000 0.00000 -0.00009 -0.00009 -2.01492 D10 -2.16957 -0.00001 0.00000 -0.00014 -0.00014 -2.16971 D11 2.01700 -0.00001 0.00000 -0.00021 -0.00021 2.01679 D12 0.00103 0.00000 0.00000 -0.00015 -0.00015 0.00088 D13 0.00109 0.00000 0.00000 -0.00013 -0.00013 0.00096 D14 -2.09552 -0.00001 0.00000 -0.00020 -0.00020 -2.09572 D15 2.17169 0.00000 0.00000 -0.00014 -0.00014 2.17156 D16 0.60064 0.00001 0.00000 0.00024 0.00024 0.60088 D17 -3.07259 0.00001 0.00000 0.00012 0.00012 -3.07247 D18 -1.13094 0.00003 0.00000 0.00026 0.00026 -1.13068 D19 -2.91479 0.00000 0.00000 0.00026 0.00026 -2.91453 D20 -0.30483 0.00001 0.00000 0.00013 0.00013 -0.30470 D21 1.63681 0.00002 0.00000 0.00027 0.00027 1.63708 D22 2.09804 -0.00001 0.00000 -0.00021 -0.00021 2.09782 D23 -2.16943 0.00000 0.00000 -0.00018 -0.00018 -2.16962 D24 0.00125 0.00000 0.00000 -0.00019 -0.00019 0.00107 D25 0.00149 -0.00001 0.00000 -0.00023 -0.00023 0.00126 D26 2.01721 0.00000 0.00000 -0.00020 -0.00020 2.01700 D27 -2.09529 0.00000 0.00000 -0.00020 -0.00020 -2.09549 D28 -2.01432 -0.00001 0.00000 -0.00022 -0.00022 -2.01454 D29 0.00139 -0.00001 0.00000 -0.00019 -0.00019 0.00120 D30 2.17208 0.00000 0.00000 -0.00019 -0.00019 2.17189 D31 -1.63777 -0.00002 0.00000 -0.00015 -0.00015 -1.63792 D32 1.12965 -0.00002 0.00000 0.00002 0.00002 1.12967 D33 2.91404 0.00000 0.00000 -0.00020 -0.00020 2.91384 D34 -0.60172 -0.00001 0.00000 -0.00004 -0.00004 -0.60176 D35 0.30429 -0.00001 0.00000 -0.00011 -0.00011 0.30418 D36 3.07171 -0.00001 0.00000 0.00006 0.00006 3.07177 D37 -1.13076 0.00002 0.00000 0.00013 0.00013 -1.13062 D38 0.60092 0.00001 0.00000 0.00011 0.00011 0.60103 D39 -3.07233 0.00001 0.00000 0.00009 0.00009 -3.07224 D40 1.63671 0.00001 0.00000 0.00027 0.00027 1.63698 D41 -2.91480 0.00000 0.00000 0.00025 0.00025 -2.91455 D42 -0.30486 0.00000 0.00000 0.00023 0.00023 -0.30463 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-4.412811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1392 3.2261 1.5528 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1393 1.5528 3.2261 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 1.0746 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0734 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6834 116.3095 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8459 121.8227 112.8417 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.4157 108.8384 112.3225 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6331 121.8675 112.7375 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0807 98.0785 111.1992 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3894 64.1121 100.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4522 119.6796 115.5066 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6665 124.8058 124.8058 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4582 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8388 112.8417 121.8227 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.6511 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3784 100.0 64.1121 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6817 107.7151 116.3095 -DE/DX = 0.0 ! ! A14 A(7,6,9) 91.4227 112.3225 108.8384 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.0659 111.1992 98.0785 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.4017 112.3225 108.8384 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0854 111.1992 98.0785 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3905 100.0 64.1121 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6783 107.7151 116.3095 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8558 112.8417 121.8227 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6322 112.7375 121.8675 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4559 115.5066 119.6796 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6711 124.8058 124.8058 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4443 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3828 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.4244 108.8384 111.1992 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.065 98.0785 112.3225 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8414 121.8227 112.7375 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6383 121.8675 112.8417 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.69 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 166.9417 179.9897 176.1874 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.4764 -1.0921 -4.854 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 17.4206 0.1899 53.876 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 176.0025 179.1081 -127.1653 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -93.8453 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 64.7367 95.8716 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 120.1929 116.9816 119.9011 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0657 0.0 -120.8011 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -115.4408 -121.4279 0.0 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -124.3074 -121.5905 -119.2978 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 115.5655 121.4279 0.0 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0589 0.0 120.8011 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0625 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -120.0647 -116.9816 119.2978 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 124.4288 121.5905 -119.9011 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 34.4141 4.854 1.0921 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -176.0465 127.1653 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -64.7983 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -167.0052 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -17.4657 -53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 93.7824 64.2899 83.0466 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 120.2087 119.9011 116.9816 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -124.2994 -119.2978 -121.5905 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0718 0.0 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 0.0855 0.0 0.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 115.5773 120.8011 121.4279 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -120.0514 -119.9011 -116.9816 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -115.4123 -120.8011 -121.4279 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 0.0796 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 124.4508 119.2978 121.5905 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -93.8375 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 64.7243 114.6688 95.8716 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 166.9622 176.1874 179.9897 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -34.476 -4.854 -1.0921 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 17.4344 53.876 0.1899 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 175.9962 -127.1653 179.1081 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -64.7875 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 34.4304 1.0921 127.1653 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -176.0316 -179.1081 4.854 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 93.7766 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -167.0055 -179.9897 -53.876 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -17.4674 -0.1899 -176.1874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631503 -2.722871 0.037331 2 1 0 -0.110241 -2.908767 0.791843 3 1 0 1.054958 -3.606342 -0.402591 4 6 0 1.387501 -1.569233 0.115796 5 1 0 2.258979 -1.503369 -0.512488 6 6 0 0.859345 -0.387487 0.598339 7 1 0 0.130927 -0.429278 1.386827 8 1 0 1.456056 0.505343 0.585918 9 6 0 -0.646593 0.105071 -0.839130 10 1 0 -1.412060 0.077029 -0.085922 11 1 0 -0.339538 1.092272 -1.129854 12 6 0 -0.569783 -0.930266 -1.750499 13 1 0 0.052820 -0.784140 -2.616287 14 6 0 -0.875908 -2.230609 -1.398540 15 1 0 -1.655106 -2.403069 -0.679430 16 1 0 -0.743835 -3.019795 -2.114826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.073948 1.808582 0.000000 4 C 1.381510 2.120052 2.128173 0.000000 5 H 2.106695 3.047888 2.425745 1.076360 0.000000 6 C 2.412605 2.708209 3.376559 1.381420 2.106681 7 H 2.707820 2.561257 3.761593 2.119905 3.047896 8 H 3.376715 3.761893 4.247820 2.128281 2.426129 9 C 3.224744 3.468569 4.106145 2.802271 3.337083 10 H 3.468542 3.373452 4.444510 3.253984 4.019470 11 H 4.106161 4.444526 4.954846 3.408507 3.724350 12 C 2.802295 3.254097 3.408521 2.778902 3.140543 13 H 3.336951 4.019449 3.724184 3.140385 3.132155 14 C 2.139237 2.417420 2.571536 2.802437 3.337886 15 H 2.417561 2.192483 2.978078 3.253479 4.019626 16 H 2.571283 2.976993 2.551752 3.409164 3.726114 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.073947 1.808573 0.000000 9 C 2.139342 2.417634 2.571403 0.000000 10 H 2.417285 2.192292 2.976728 1.074266 0.000000 11 H 2.571703 2.978278 2.551964 1.073950 1.808539 12 C 2.802510 3.253430 3.409376 1.381455 2.120116 13 H 3.337909 4.019571 3.726386 2.106695 3.047989 14 C 3.224241 3.466523 4.106283 2.412660 2.708435 15 H 3.466660 3.369746 4.442893 2.708019 2.561681 16 H 4.106154 4.442698 4.955818 3.376632 3.762087 11 12 13 14 15 11 H 0.000000 12 C 2.128115 0.000000 13 H 2.425768 1.076372 0.000000 14 C 3.376599 1.381477 2.106588 0.000000 15 H 3.761782 2.119968 3.047845 1.074250 0.000000 16 H 4.247672 2.128182 2.425753 1.073929 1.808626 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 1.070191 1.205975 -0.177867 2 1 0 1.097304 1.280982 -1.249160 3 1 0 1.276627 2.123152 0.341299 4 6 0 1.389412 -0.000783 0.414082 5 1 0 1.566090 -0.001291 1.475842 6 6 0 1.069113 -1.206630 -0.178932 7 1 0 1.095214 -1.280274 -1.250355 8 1 0 1.275235 -2.124667 0.338837 9 6 0 -1.070228 -1.205991 -0.177835 10 1 0 -1.097078 -1.281218 -1.249128 11 1 0 -1.276727 -2.123126 0.341385 12 6 0 -1.389490 0.000759 0.413979 13 1 0 -1.566064 0.001446 1.475768 14 6 0 -1.069046 1.206668 -0.178961 15 1 0 -1.095179 1.280462 -1.250354 16 1 0 -1.275124 2.124545 0.339071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351691 3.7604790 2.3810587 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09244 -1.03908 -0.94472 -0.87850 Alpha occ. eigenvalues -- -0.77587 -0.72505 -0.66476 -0.62737 -0.61203 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52291 -0.50439 -0.48528 Alpha occ. eigenvalues -- -0.47660 -0.31362 -0.29205 Alpha virt. eigenvalues -- 0.14553 0.17086 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31840 0.34074 0.35698 0.37631 0.38690 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43030 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84108 0.87175 0.96822 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00493 1.01011 1.07036 Alpha virt. eigenvalues -- 1.08315 1.09476 1.12991 1.16185 1.18654 Alpha virt. eigenvalues -- 1.25697 1.25776 1.31743 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36830 1.37293 1.37352 1.40835 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46657 1.47396 1.61238 1.78610 Alpha virt. eigenvalues -- 1.84854 1.86697 1.97400 2.11100 2.63502 Alpha virt. eigenvalues -- 2.69632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342490 0.395183 0.392459 0.439193 -0.043470 -0.105880 2 H 0.395183 0.477417 -0.023484 -0.054298 0.002374 0.000905 3 H 0.392459 -0.023484 0.468349 -0.044225 -0.002370 0.003250 4 C 0.439193 -0.054298 -0.044225 5.282209 0.407760 0.439265 5 H -0.043470 0.002374 -0.002370 0.407760 0.469756 -0.043468 6 C -0.105880 0.000905 0.003250 0.439265 -0.043468 5.342422 7 H 0.000908 0.001747 -0.000029 -0.054331 0.002375 0.395198 8 H 0.003248 -0.000029 -0.000059 -0.044198 -0.002367 0.392455 9 C -0.020026 0.000332 0.000121 -0.033070 0.000474 0.081061 10 H 0.000332 -0.000069 -0.000004 -0.000075 -0.000006 -0.016302 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009505 12 C -0.033075 -0.000075 0.000418 -0.086227 -0.000293 -0.033062 13 H 0.000475 -0.000006 -0.000007 -0.000292 0.000042 0.000477 14 C 0.081168 -0.016300 -0.009513 -0.033067 0.000478 -0.020024 15 H -0.016304 -0.001577 0.000228 -0.000074 -0.000006 0.000334 16 H -0.009526 0.000226 -0.000083 0.000417 -0.000007 0.000121 7 8 9 10 11 12 1 C 0.000908 0.003248 -0.020026 0.000332 0.000120 -0.033075 2 H 0.001747 -0.000029 0.000332 -0.000069 -0.000004 -0.000075 3 H -0.000029 -0.000059 0.000121 -0.000004 -0.000001 0.000418 4 C -0.054331 -0.044198 -0.033070 -0.000075 0.000417 -0.086227 5 H 0.002375 -0.002367 0.000474 -0.000006 -0.000007 -0.000293 6 C 0.395198 0.392455 0.081061 -0.016302 -0.009505 -0.033062 7 H 0.477470 -0.023484 -0.016302 -0.001578 0.000228 -0.000075 8 H -0.023484 0.468299 -0.009518 0.000226 -0.000083 0.000417 9 C -0.016302 -0.009518 5.342449 0.395182 0.392460 0.439285 10 H -0.001578 0.000226 0.395182 0.477416 -0.023491 -0.054282 11 H 0.000228 -0.000083 0.392460 -0.023491 0.468361 -0.044230 12 C -0.000075 0.000417 0.439285 -0.054282 -0.044230 5.282193 13 H -0.000006 -0.000007 -0.043472 0.002373 -0.002372 0.407769 14 C 0.000334 0.000120 -0.105862 0.000904 0.003250 0.439180 15 H -0.000069 -0.000004 0.000909 0.001746 -0.000029 -0.054314 16 H -0.000004 -0.000001 0.003249 -0.000029 -0.000059 -0.044216 13 14 15 16 1 C 0.000475 0.081168 -0.016304 -0.009526 2 H -0.000006 -0.016300 -0.001577 0.000226 3 H -0.000007 -0.009513 0.000228 -0.000083 4 C -0.000292 -0.033067 -0.000074 0.000417 5 H 0.000042 0.000478 -0.000006 -0.000007 6 C 0.000477 -0.020024 0.000334 0.000121 7 H -0.000006 0.000334 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043472 -0.105862 0.000909 0.003249 10 H 0.002373 0.000904 0.001746 -0.000029 11 H -0.002372 0.003250 -0.000029 -0.000059 12 C 0.407769 0.439180 -0.054314 -0.044216 13 H 0.469795 -0.043496 0.002375 -0.002369 14 C -0.043496 5.342433 0.395185 0.392458 15 H 0.002375 0.395185 0.477444 -0.023474 16 H -0.002369 0.392458 -0.023474 0.468311 Mulliken charges: 1 1 C -0.427297 2 H 0.217658 3 H 0.214950 4 C -0.219405 5 H 0.208738 6 C -0.427247 7 H 0.217617 8 H 0.214985 9 C -0.427273 10 H 0.217658 11 H 0.214943 12 C -0.219413 13 H 0.208720 14 C -0.427249 15 H 0.217630 16 H 0.214986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005311 4 C -0.010667 6 C 0.005355 9 C 0.005327 12 C -0.010693 14 C 0.005367 Electronic spatial extent (au): = 587.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8276 YY= -35.7157 ZZ= -36.1428 XY= 0.0026 XZ= -0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9323 YY= 3.1797 ZZ= 2.7526 XY= 0.0026 XZ= -0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.0020 ZZZ= -1.4117 XYY= 0.0007 XXY= 0.0003 XXZ= 2.2370 XZZ= 0.0008 YZZ= 0.0007 YYZ= 1.4212 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.9901 YYYY= -307.7436 ZZZZ= -89.1526 XXXY= 0.0193 XXXZ= -0.0005 YYYX= -0.0058 YYYZ= 0.0027 ZZZX= 0.0003 ZZZY= 0.0014 XXYY= -116.4382 XXZZ= -75.9757 YYZZ= -68.2330 XXYZ= 0.0004 YYXZ= -0.0006 ZZXY= 0.0087 N-N= 2.288534349153D+02 E-N=-9.960529391720D+02 KE= 2.312142349680D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|AS11511|04-Dec-20 13|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,0.6315032344,-2.722871489,0.0373309901|H,-0.1102410997,-2.90876 7145,0.7918427064|H,1.054957606,-3.6063415016,-0.4025908204|C,1.387501 311,-1.569233258,0.1157959631|H,2.2589786081,-1.5033689919,-0.51248759 42|C,0.8593452545,-0.3874866781,0.5983392088|H,0.130927435,-0.42927798 8,1.3868274567|H,1.4560561065,0.5053426823,0.5859179377|C,-0.646593361 3,0.1050711389,-0.8391303567|H,-1.4120595499,0.077029154,-0.0859216721 |H,-0.3395380683,1.0922715465,-1.1298543751|C,-0.5697830541,-0.9302663 471,-1.7504993278|H,0.0528203929,-0.7841404863,-2.616286793|C,-0.87590 77253,-2.2306089664,-1.3985403463|H,-1.6551063025,-2.4030689487,-0.679 4296383|H,-0.7438350974,-3.0197953716,-2.1148255989||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6028023|RMSD=8.207e-009|RMSF=2.156e-005|Dipo le=-0.0437653,-0.006284,0.0440024|Quadrupole=-1.1536714,2.0017728,-0.8 481014,1.0756235,-3.0469888,1.069941|PG=C01 [X(C6H10)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 11 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 14:46:16 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6315032344,-2.722871489,0.0373309901 H,0,-0.1102410997,-2.908767145,0.7918427064 H,0,1.054957606,-3.6063415016,-0.4025908204 C,0,1.387501311,-1.569233258,0.1157959631 H,0,2.2589786081,-1.5033689919,-0.5124875942 C,0,0.8593452545,-0.3874866781,0.5983392088 H,0,0.130927435,-0.429277988,1.3868274567 H,0,1.4560561065,0.5053426823,0.5859179377 C,0,-0.6465933613,0.1050711389,-0.8391303567 H,0,-1.4120595499,0.077029154,-0.0859216721 H,0,-0.3395380683,1.0922715465,-1.1298543751 C,0,-0.5697830541,-0.9302663471,-1.7504993278 H,0,0.0528203929,-0.7841404863,-2.616286793 C,0,-0.8759077253,-2.2306089664,-1.3985403463 H,0,-1.6551063025,-2.4030689487,-0.6794296383 H,0,-0.7438350974,-3.0197953716,-2.1148255989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1392 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1393 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6834 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8459 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.4157 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6331 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0807 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3894 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4522 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6665 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4582 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8388 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.6511 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3784 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6817 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 91.4227 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 101.0659 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.4017 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.0854 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3905 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6783 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8558 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6322 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4559 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.6711 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4443 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3828 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.4244 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.065 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8414 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6383 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.69 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 166.9417 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.4764 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 17.4206 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 176.0025 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -93.8453 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 64.7367 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 120.1929 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 0.0657 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -115.4408 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -124.3074 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 115.5655 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 0.0589 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 0.0625 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -120.0647 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 124.4288 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 34.4141 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -176.0465 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -64.7983 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -167.0052 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -17.4657 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 93.7824 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 120.2087 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -124.2994 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 0.0718 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 0.0855 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 115.5773 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -120.0514 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -115.4123 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 0.0796 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 124.4508 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -93.8375 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 64.7243 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 166.9622 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -34.476 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 17.4344 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 175.9962 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -64.7875 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 34.4304 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -176.0316 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 93.7766 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -167.0055 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -17.4674 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 0.631503 -2.722871 0.037331 2 1 0 -0.110241 -2.908767 0.791843 3 1 0 1.054958 -3.606342 -0.402591 4 6 0 1.387501 -1.569233 0.115796 5 1 0 2.258979 -1.503369 -0.512488 6 6 0 0.859345 -0.387487 0.598339 7 1 0 0.130927 -0.429278 1.386827 8 1 0 1.456056 0.505343 0.585918 9 6 0 -0.646593 0.105071 -0.839130 10 1 0 -1.412060 0.077029 -0.085922 11 1 0 -0.339538 1.092272 -1.129854 12 6 0 -0.569783 -0.930266 -1.750499 13 1 0 0.052820 -0.784140 -2.616287 14 6 0 -0.875908 -2.230609 -1.398540 15 1 0 -1.655106 -2.403069 -0.679430 16 1 0 -0.743835 -3.019795 -2.114826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.073948 1.808582 0.000000 4 C 1.381510 2.120052 2.128173 0.000000 5 H 2.106695 3.047888 2.425745 1.076360 0.000000 6 C 2.412605 2.708209 3.376559 1.381420 2.106681 7 H 2.707820 2.561257 3.761593 2.119905 3.047896 8 H 3.376715 3.761893 4.247820 2.128281 2.426129 9 C 3.224744 3.468569 4.106145 2.802271 3.337083 10 H 3.468542 3.373452 4.444510 3.253984 4.019470 11 H 4.106161 4.444526 4.954846 3.408507 3.724350 12 C 2.802295 3.254097 3.408521 2.778902 3.140543 13 H 3.336951 4.019449 3.724184 3.140385 3.132155 14 C 2.139237 2.417420 2.571536 2.802437 3.337886 15 H 2.417561 2.192483 2.978078 3.253479 4.019626 16 H 2.571283 2.976993 2.551752 3.409164 3.726114 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.073947 1.808573 0.000000 9 C 2.139342 2.417634 2.571403 0.000000 10 H 2.417285 2.192292 2.976728 1.074266 0.000000 11 H 2.571703 2.978278 2.551964 1.073950 1.808539 12 C 2.802510 3.253430 3.409376 1.381455 2.120116 13 H 3.337909 4.019571 3.726386 2.106695 3.047989 14 C 3.224241 3.466523 4.106283 2.412660 2.708435 15 H 3.466660 3.369746 4.442893 2.708019 2.561681 16 H 4.106154 4.442698 4.955818 3.376632 3.762087 11 12 13 14 15 11 H 0.000000 12 C 2.128115 0.000000 13 H 2.425768 1.076372 0.000000 14 C 3.376599 1.381477 2.106588 0.000000 15 H 3.761782 2.119968 3.047845 1.074250 0.000000 16 H 4.247672 2.128182 2.425753 1.073929 1.808626 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 1.070191 1.205975 -0.177867 2 1 0 1.097304 1.280982 -1.249160 3 1 0 1.276627 2.123152 0.341299 4 6 0 1.389412 -0.000783 0.414082 5 1 0 1.566090 -0.001291 1.475842 6 6 0 1.069113 -1.206630 -0.178932 7 1 0 1.095214 -1.280274 -1.250355 8 1 0 1.275235 -2.124667 0.338837 9 6 0 -1.070228 -1.205991 -0.177835 10 1 0 -1.097078 -1.281218 -1.249128 11 1 0 -1.276727 -2.123126 0.341385 12 6 0 -1.389490 0.000759 0.413979 13 1 0 -1.566064 0.001446 1.475768 14 6 0 -1.069046 1.206668 -0.178961 15 1 0 -1.095179 1.280462 -1.250354 16 1 0 -1.275124 2.124545 0.339071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351691 3.7604790 2.3810587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8534349153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreeaboat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802293 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.72D-13 3.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 5.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09244 -1.03908 -0.94472 -0.87850 Alpha occ. eigenvalues -- -0.77587 -0.72505 -0.66476 -0.62737 -0.61203 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52291 -0.50439 -0.48528 Alpha occ. eigenvalues -- -0.47660 -0.31362 -0.29205 Alpha virt. eigenvalues -- 0.14553 0.17086 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31840 0.34074 0.35698 0.37631 0.38690 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43030 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84108 0.87175 0.96822 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00493 1.01011 1.07036 Alpha virt. eigenvalues -- 1.08315 1.09476 1.12991 1.16185 1.18654 Alpha virt. eigenvalues -- 1.25697 1.25776 1.31743 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36830 1.37293 1.37352 1.40835 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46657 1.47396 1.61238 1.78610 Alpha virt. eigenvalues -- 1.84854 1.86697 1.97400 2.11100 2.63502 Alpha virt. eigenvalues -- 2.69632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342490 0.395183 0.392459 0.439193 -0.043470 -0.105880 2 H 0.395183 0.477417 -0.023484 -0.054298 0.002374 0.000905 3 H 0.392459 -0.023484 0.468349 -0.044225 -0.002370 0.003250 4 C 0.439193 -0.054298 -0.044225 5.282209 0.407760 0.439265 5 H -0.043470 0.002374 -0.002370 0.407760 0.469756 -0.043468 6 C -0.105880 0.000905 0.003250 0.439265 -0.043468 5.342422 7 H 0.000908 0.001747 -0.000029 -0.054331 0.002375 0.395198 8 H 0.003248 -0.000029 -0.000059 -0.044198 -0.002367 0.392455 9 C -0.020026 0.000332 0.000121 -0.033070 0.000474 0.081061 10 H 0.000332 -0.000069 -0.000004 -0.000075 -0.000006 -0.016302 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009505 12 C -0.033075 -0.000075 0.000418 -0.086227 -0.000293 -0.033062 13 H 0.000475 -0.000006 -0.000007 -0.000292 0.000042 0.000477 14 C 0.081168 -0.016300 -0.009513 -0.033067 0.000478 -0.020024 15 H -0.016304 -0.001577 0.000228 -0.000074 -0.000006 0.000334 16 H -0.009526 0.000226 -0.000083 0.000417 -0.000007 0.000121 7 8 9 10 11 12 1 C 0.000908 0.003248 -0.020026 0.000332 0.000120 -0.033075 2 H 0.001747 -0.000029 0.000332 -0.000069 -0.000004 -0.000075 3 H -0.000029 -0.000059 0.000121 -0.000004 -0.000001 0.000418 4 C -0.054331 -0.044198 -0.033070 -0.000075 0.000417 -0.086227 5 H 0.002375 -0.002367 0.000474 -0.000006 -0.000007 -0.000293 6 C 0.395198 0.392455 0.081061 -0.016302 -0.009505 -0.033062 7 H 0.477470 -0.023484 -0.016302 -0.001578 0.000228 -0.000075 8 H -0.023484 0.468299 -0.009518 0.000226 -0.000083 0.000417 9 C -0.016302 -0.009518 5.342449 0.395182 0.392460 0.439285 10 H -0.001578 0.000226 0.395182 0.477416 -0.023491 -0.054282 11 H 0.000228 -0.000083 0.392460 -0.023491 0.468361 -0.044230 12 C -0.000075 0.000417 0.439285 -0.054282 -0.044230 5.282193 13 H -0.000006 -0.000007 -0.043472 0.002373 -0.002372 0.407769 14 C 0.000334 0.000120 -0.105862 0.000904 0.003250 0.439180 15 H -0.000069 -0.000004 0.000909 0.001746 -0.000029 -0.054314 16 H -0.000004 -0.000001 0.003249 -0.000029 -0.000059 -0.044216 13 14 15 16 1 C 0.000475 0.081168 -0.016304 -0.009526 2 H -0.000006 -0.016300 -0.001577 0.000226 3 H -0.000007 -0.009513 0.000228 -0.000083 4 C -0.000292 -0.033067 -0.000074 0.000417 5 H 0.000042 0.000478 -0.000006 -0.000007 6 C 0.000477 -0.020024 0.000334 0.000121 7 H -0.000006 0.000334 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043472 -0.105862 0.000909 0.003249 10 H 0.002373 0.000904 0.001746 -0.000029 11 H -0.002372 0.003250 -0.000029 -0.000059 12 C 0.407769 0.439180 -0.054314 -0.044216 13 H 0.469795 -0.043496 0.002375 -0.002369 14 C -0.043496 5.342433 0.395185 0.392458 15 H 0.002375 0.395185 0.477444 -0.023474 16 H -0.002369 0.392458 -0.023474 0.468311 Mulliken charges: 1 1 C -0.427297 2 H 0.217658 3 H 0.214950 4 C -0.219405 5 H 0.208738 6 C -0.427247 7 H 0.217617 8 H 0.214985 9 C -0.427273 10 H 0.217658 11 H 0.214943 12 C -0.219413 13 H 0.208720 14 C -0.427249 15 H 0.217630 16 H 0.214986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005311 4 C -0.010667 6 C 0.005355 9 C 0.005327 12 C -0.010693 14 C 0.005367 APT charges: 1 1 C 0.064337 2 H 0.003713 3 H 0.004929 4 C -0.169130 5 H 0.022938 6 C 0.064498 7 H 0.003680 8 H 0.005020 9 C 0.064374 10 H 0.003731 11 H 0.004932 12 C -0.169187 13 H 0.022924 14 C 0.064573 15 H 0.003680 16 H 0.004988 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072979 4 C -0.146191 6 C 0.073197 9 C 0.073037 12 C -0.146263 14 C 0.073241 Electronic spatial extent (au): = 587.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8276 YY= -35.7157 ZZ= -36.1428 XY= 0.0026 XZ= -0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9323 YY= 3.1797 ZZ= 2.7526 XY= 0.0026 XZ= -0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.0020 ZZZ= -1.4117 XYY= 0.0007 XXY= 0.0003 XXZ= 2.2370 XZZ= 0.0008 YZZ= 0.0007 YYZ= 1.4212 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.9901 YYYY= -307.7436 ZZZZ= -89.1526 XXXY= 0.0193 XXXZ= -0.0005 YYYX= -0.0058 YYYZ= 0.0027 ZZZX= 0.0003 ZZZY= 0.0014 XXYY= -116.4382 XXZZ= -75.9757 YYZZ= -68.2330 XXYZ= 0.0004 YYXZ= -0.0006 ZZXY= 0.0087 N-N= 2.288534349153D+02 E-N=-9.960529397698D+02 KE= 2.312142351803D+02 Exact polarizability: 63.712 0.008 74.222 -0.001 0.002 50.339 Approx polarizability: 59.539 0.009 74.138 -0.001 0.003 47.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2760 -5.2888 -4.6534 -0.0012 -0.0011 -0.0010 Low frequencies --- 1.8386 155.3021 382.4489 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2609307 1.1589424 0.3271315 Diagonal vibrational hyperpolarizability: -0.0076963 0.0229449 0.5033477 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2760 155.3020 382.4489 Red. masses -- 8.4568 2.2246 5.3950 Frc consts -- 3.5181 0.0316 0.4649 IR Inten -- 1.6407 0.0000 0.0617 Raman Activ -- 27.0319 0.1925 41.8175 Depolar (P) -- 0.7500 0.7500 0.1863 Depolar (U) -- 0.8571 0.8571 0.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 3 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 4 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 7 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 9 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 10 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 11 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 12 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 15 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.3880 441.9556 459.3791 Red. masses -- 4.5469 2.1414 2.1499 Frc consts -- 0.4188 0.2464 0.2673 IR Inten -- 0.0000 12.2763 0.0238 Raman Activ -- 21.0534 18.1459 1.7624 Depolar (P) -- 0.7500 0.7500 0.1235 Depolar (U) -- 0.8571 0.8571 0.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.19 0.17 0.06 3 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.11 4 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 5 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 6 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 7 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.19 -0.17 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.11 9 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.17 -0.24 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.16 12 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 13 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 14 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.24 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.16 7 8 9 A A A Frequencies -- 459.8681 494.3166 858.7278 Red. masses -- 1.7203 1.8142 1.4372 Frc consts -- 0.2144 0.2612 0.6244 IR Inten -- 2.7233 0.0405 0.1232 Raman Activ -- 0.6595 8.1830 5.1442 Depolar (P) -- 0.7304 0.2008 0.7295 Depolar (U) -- 0.8442 0.3345 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 1 -0.08 -0.38 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 3 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.13 4 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.09 0.00 0.11 -0.31 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.04 -0.01 7 1 -0.08 0.38 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 8 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.38 0.03 0.13 9 6 -0.02 -0.08 0.02 -0.05 -0.09 0.02 0.00 0.04 -0.01 10 1 -0.10 -0.35 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 11 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 12 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.17 0.00 -0.09 0.32 0.00 -0.04 0.23 0.00 0.07 14 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 15 1 -0.10 0.35 0.04 -0.12 0.32 0.04 -0.21 0.08 -0.01 16 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.6746 872.2268 886.2015 Red. masses -- 1.2605 1.4581 1.0882 Frc consts -- 0.5566 0.6536 0.5035 IR Inten -- 15.9365 72.1611 7.4140 Raman Activ -- 1.1346 6.2339 0.6254 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.03 0.03 0.02 0.01 -0.02 -0.03 2 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 0.18 0.18 -0.01 3 1 -0.28 0.06 -0.04 0.39 -0.01 -0.04 -0.37 -0.07 0.20 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.06 0.00 0.39 0.00 -0.09 0.00 0.09 0.00 6 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 -0.01 -0.02 0.03 7 1 0.37 -0.12 -0.03 -0.13 0.02 0.02 -0.18 0.18 0.02 8 1 0.29 0.06 0.04 0.37 0.01 -0.04 0.37 -0.07 -0.20 9 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 0.01 -0.02 0.03 10 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 0.18 0.18 0.01 11 1 -0.28 0.06 0.04 0.39 -0.01 0.04 -0.37 -0.07 -0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 13 1 0.01 0.06 0.00 0.39 0.00 0.09 0.00 0.09 0.00 14 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 -0.01 -0.02 -0.03 15 1 0.37 -0.12 0.03 -0.13 0.02 -0.02 -0.18 0.18 -0.02 16 1 0.30 0.06 -0.04 0.37 0.01 0.04 0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.4265 1085.3801 1105.8092 Red. masses -- 1.2299 1.0420 1.8287 Frc consts -- 0.6980 0.7233 1.3175 IR Inten -- 0.0000 0.0000 2.6561 Raman Activ -- 0.7802 3.8388 7.1979 Depolar (P) -- 0.7500 0.7500 0.0453 Depolar (U) -- 0.8571 0.8571 0.0866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 3 1 0.27 0.11 -0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 6 6 0.00 0.03 -0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 7 1 0.27 -0.20 -0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 8 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 9 6 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 0.18 0.20 0.23 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.4155 1131.1525 1160.8744 Red. masses -- 1.0765 1.9135 1.2594 Frc consts -- 0.7948 1.4425 0.9999 IR Inten -- 0.2047 26.4055 0.1519 Raman Activ -- 0.0001 0.1149 19.2197 Depolar (P) -- 0.7248 0.7500 0.3219 Depolar (U) -- 0.8404 0.8571 0.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 3 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 4 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 7 1 0.25 0.25 0.01 -0.18 0.08 -0.01 0.24 -0.03 0.01 8 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 9 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 10 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 11 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 12 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 14 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 15 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 16 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6640 1188.3081 1198.4370 Red. masses -- 1.2207 1.2186 1.2364 Frc consts -- 0.9722 1.0139 1.0462 IR Inten -- 31.5331 0.0001 0.0000 Raman Activ -- 2.9837 5.4023 6.9376 Depolar (P) -- 0.7500 0.1472 0.7500 Depolar (U) -- 0.8571 0.2566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 2 1 -0.09 -0.02 0.03 -0.38 -0.02 0.02 0.36 -0.02 0.00 3 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.02 0.00 0.02 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 0.07 0.01 0.00 7 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 8 1 0.35 0.07 -0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 9 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 10 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.02 0.00 -0.02 0.00 14 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.7372 1396.5391 1403.1536 Red. masses -- 1.2708 1.4486 2.0927 Frc consts -- 1.1121 1.6645 2.4275 IR Inten -- 20.3652 3.5426 2.0990 Raman Activ -- 3.2417 7.0556 2.6242 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.06 3 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.01 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 8 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 0.15 0.07 0.04 9 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 14 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.07 -0.42 0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7143 1423.5220 1582.9745 Red. masses -- 1.8753 1.3470 1.3353 Frc consts -- 2.2208 1.6082 1.9714 IR Inten -- 0.1064 0.0000 10.4026 Raman Activ -- 9.9414 8.8025 0.0175 Depolar (P) -- 0.0498 0.7499 0.7498 Depolar (U) -- 0.0948 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 3 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.01 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7421 1671.4483 1687.0781 Red. masses -- 1.1984 1.2690 1.4483 Frc consts -- 1.8069 2.0889 2.4288 IR Inten -- 0.0000 0.5788 1.6302 Raman Activ -- 9.3062 3.5464 21.0171 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.01 -0.09 0.04 2 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.11 0.45 0.07 3 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.05 0.14 -0.39 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 0.09 -0.01 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.21 -0.02 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.02 -0.04 0.00 7 1 -0.05 0.26 -0.03 -0.04 0.32 -0.06 -0.05 0.15 -0.02 8 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.06 -0.01 0.09 9 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.02 -0.04 0.00 10 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.05 0.15 -0.02 11 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 -0.01 0.08 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 0.09 -0.01 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.21 -0.02 14 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.01 -0.09 0.04 15 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.11 0.45 0.07 16 1 -0.03 -0.19 0.31 0.03 0.16 -0.33 -0.05 0.14 -0.39 31 32 33 A A A Frequencies -- 1687.1976 1747.5181 3302.0054 Red. masses -- 1.2826 2.8538 1.0705 Frc consts -- 2.1512 5.1348 6.8770 IR Inten -- 6.8983 0.0000 0.3038 Raman Activ -- 12.9430 22.0317 20.4288 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 0.02 0.00 2 1 -0.02 -0.16 -0.04 -0.01 -0.30 -0.08 0.00 -0.01 0.18 3 1 0.04 -0.11 0.20 -0.01 0.00 0.20 -0.04 -0.21 -0.12 4 6 0.02 0.04 0.02 0.00 -0.22 0.00 -0.01 0.00 -0.04 5 1 0.00 -0.10 0.03 0.00 0.38 0.00 0.09 0.00 0.52 6 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 -0.10 0.43 -0.08 0.01 -0.30 0.07 0.00 0.01 0.21 8 1 -0.01 0.17 0.41 0.01 0.00 -0.20 -0.05 0.23 -0.14 9 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 10 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 -0.01 -0.21 11 1 0.01 0.17 0.41 0.01 0.00 0.20 -0.05 -0.23 0.14 12 6 -0.02 0.04 0.02 0.00 0.22 0.00 -0.01 0.00 0.04 13 1 0.00 -0.10 0.03 0.00 -0.38 0.00 0.09 0.00 -0.53 14 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 -0.02 0.00 15 1 0.02 -0.16 -0.04 -0.01 0.30 0.07 0.00 0.01 -0.18 16 1 -0.04 -0.11 0.19 -0.01 0.00 -0.20 -0.04 0.21 0.12 34 35 36 A A A Frequencies -- 3302.7268 3307.3585 3308.8991 Red. masses -- 1.0590 1.0815 1.0758 Frc consts -- 6.8059 6.9700 6.9398 IR Inten -- 0.0035 27.4709 31.1276 Raman Activ -- 26.9858 77.3253 2.3627 Depolar (P) -- 0.7500 0.7040 0.7484 Depolar (U) -- 0.8571 0.8263 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.00 -0.02 0.40 0.00 0.00 0.07 0.00 0.02 -0.35 3 1 -0.06 -0.27 -0.16 -0.03 -0.16 -0.09 0.03 0.16 0.10 4 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 5 1 0.00 0.00 0.03 0.11 0.00 0.63 0.07 0.00 0.43 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.34 8 1 0.05 -0.25 0.15 -0.03 0.16 -0.09 0.03 -0.16 0.09 9 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 10 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 0.02 0.35 11 1 0.05 0.25 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 -0.02 -0.11 0.00 0.65 0.07 0.00 -0.40 14 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 15 1 0.00 0.02 -0.40 0.00 0.00 0.05 0.00 -0.02 0.35 16 1 -0.05 0.27 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.3724 3324.5226 3379.6499 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8451 6.9318 7.5038 IR Inten -- 30.9266 1.0885 0.0009 Raman Activ -- 0.2808 362.1063 23.5010 Depolar (P) -- 0.7001 0.0787 0.7500 Depolar (U) -- 0.8236 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 2 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 3 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.33 0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 6 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 8 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 9 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 10 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3383.7627 3396.6972 3403.5325 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5205 7.5724 7.6024 IR Inten -- 1.5835 12.5841 40.1075 Raman Activ -- 36.0693 92.0102 97.8235 Depolar (P) -- 0.7500 0.7500 0.6030 Depolar (U) -- 0.8571 0.8571 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 2 1 0.00 -0.03 0.31 0.00 0.03 -0.33 0.00 0.03 -0.34 3 1 0.07 0.33 0.19 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 0.07 -0.32 0.18 0.07 -0.32 0.17 -0.06 0.30 -0.16 9 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.32 -0.18 -0.07 -0.32 0.17 0.06 0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94353 479.92323 757.95746 X 1.00000 0.00022 -0.00001 Y -0.00022 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18047 0.11427 Rotational constants (GHZ): 4.53517 3.76048 2.38106 1 imaginary frequencies ignored. Zero-point vibrational energy 398757.9 (Joules/Mol) 95.30542 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 550.26 568.87 635.87 660.94 (Kelvin) 661.65 711.21 1235.52 1245.51 1254.94 1275.04 1412.05 1561.62 1591.01 1610.59 1627.47 1670.24 1672.81 1709.71 1724.28 1753.49 2009.31 2018.82 2039.77 2048.13 2277.54 2301.67 2404.84 2427.33 2427.50 2514.29 4750.84 4751.88 4758.55 4760.76 4772.95 4783.24 4862.56 4868.47 4887.08 4896.92 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450923 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.556 74.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.059 15.594 8.936 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.029 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.255881D-56 -56.591962 -130.307807 Total V=0 0.185059D+14 13.267310 30.549110 Vib (Bot) 0.642800D-69 -69.191924 -159.320294 Vib (Bot) 1 0.130361D+01 0.115148 0.265139 Vib (Bot) 2 0.471947D+00 -0.326107 -0.750890 Vib (Bot) 3 0.452305D+00 -0.344569 -0.793398 Vib (Bot) 4 0.390541D+00 -0.408333 -0.940222 Vib (Bot) 5 0.370447D+00 -0.431274 -0.993046 Vib (Bot) 6 0.369903D+00 -0.431912 -0.994514 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096139 Vib (V=0) 0.464887D+01 0.667347 1.536624 Vib (V=0) 1 0.189621D+01 0.277887 0.639858 Vib (V=0) 2 0.118756D+01 0.074654 0.171898 Vib (V=0) 3 0.117423D+01 0.069751 0.160609 Vib (V=0) 4 0.113445D+01 0.054784 0.126145 Vib (V=0) 5 0.112228D+01 0.050101 0.115361 Vib (V=0) 6 0.112196D+01 0.049976 0.115073 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136196D+06 5.134165 11.821853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038858 -0.000004740 0.000008439 2 1 -0.000005846 -0.000001375 -0.000009052 3 1 -0.000004338 0.000002492 0.000004144 4 6 -0.000003161 -0.000032265 0.000048345 5 1 0.000012789 0.000004278 0.000010884 6 6 0.000056996 0.000003857 0.000045253 7 1 0.000001803 0.000010957 -0.000006800 8 1 0.000001908 -0.000012023 -0.000017077 9 6 -0.000049342 0.000043509 -0.000051813 10 1 0.000006379 -0.000011394 -0.000009894 11 1 0.000006548 -0.000005011 0.000007018 12 6 -0.000027866 -0.000009145 0.000014110 13 1 -0.000022402 0.000019312 -0.000010514 14 6 -0.000003731 0.000015216 -0.000029660 15 1 -0.000006974 -0.000015932 -0.000003415 16 1 -0.000001622 -0.000007736 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056996 RMS 0.000021563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079751 RMS 0.000014111 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 --- -0.07807 0.00295 0.00917 0.01563 0.01655 Eigenvalues --- 0.01702 0.03081 0.03119 0.03764 0.03995 Eigenvalues --- 0.04924 0.05000 0.05488 0.05886 0.06445 Eigenvalues --- 0.06457 0.06622 0.06646 0.06919 0.07541 Eigenvalues --- 0.08528 0.08744 0.10165 0.13076 0.13196 Eigenvalues --- 0.14241 0.16309 0.22113 0.38564 0.38613 Eigenvalues --- 0.38965 0.39085 0.39272 0.39607 0.39765 Eigenvalues --- 0.39801 0.39879 0.40181 0.40262 0.48015 Eigenvalues --- 0.48499 0.57775 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 -0.55519 0.55512 0.15006 0.15005 -0.15002 R6 D33 D1 D41 D19 1 -0.15000 0.11747 -0.11746 0.11734 -0.11727 Angle between quadratic step and forces= 62.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083550 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R2 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R3 2.61068 0.00000 0.00000 -0.00012 -0.00012 2.61055 R4 4.04257 0.00005 0.00000 0.00141 0.00141 4.04398 R5 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R6 2.61051 0.00001 0.00000 0.00005 0.00005 2.61055 R7 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R8 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 4.04277 0.00008 0.00000 0.00121 0.00121 4.04398 R10 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R11 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R12 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.61061 0.00001 0.00000 -0.00006 -0.00006 2.61055 R15 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A2 2.07425 0.00001 0.00000 0.00013 0.00013 2.07439 A3 1.59551 -0.00002 0.00000 -0.00038 -0.00038 1.59512 A4 2.08799 -0.00001 0.00000 0.00011 0.00011 2.08810 A5 1.76419 0.00001 0.00000 -0.00013 -0.00013 1.76406 A6 1.80449 0.00001 0.00000 -0.00007 -0.00007 1.80442 A7 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A8 2.12348 0.00001 0.00000 0.00031 0.00031 2.12379 A9 2.05003 -0.00001 0.00000 -0.00014 -0.00014 2.04989 A10 2.07413 0.00000 0.00000 0.00026 0.00026 2.07439 A11 2.08831 -0.00001 0.00000 -0.00021 -0.00021 2.08810 A12 1.80429 0.00001 0.00000 0.00012 0.00012 1.80442 A13 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 A14 1.59563 -0.00002 0.00000 -0.00050 -0.00050 1.59513 A15 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A16 1.59526 -0.00001 0.00000 -0.00014 -0.00014 1.59512 A17 1.76427 0.00001 0.00000 -0.00021 -0.00021 1.76406 A18 1.80450 0.00000 0.00000 -0.00009 -0.00009 1.80442 A19 2.00151 0.00000 0.00000 0.00014 0.00014 2.00165 A20 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A21 2.08798 0.00000 0.00000 0.00012 0.00012 2.08810 A22 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A23 2.12356 0.00002 0.00000 0.00023 0.00023 2.12379 A24 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A25 1.80437 0.00001 0.00000 0.00005 0.00005 1.80442 A26 1.59566 -0.00001 0.00000 -0.00053 -0.00053 1.59513 A27 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A28 2.07417 0.00000 0.00000 0.00021 0.00021 2.07439 A29 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A30 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 D1 2.91368 0.00000 0.00000 0.00035 0.00035 2.91403 D2 -0.60173 -0.00001 0.00000 0.00073 0.00073 -0.60100 D3 0.30405 0.00000 0.00000 -0.00026 -0.00026 0.30379 D4 3.07182 -0.00001 0.00000 0.00012 0.00012 3.07194 D5 -1.63791 -0.00001 0.00000 -0.00010 -0.00010 -1.63801 D6 1.12987 -0.00002 0.00000 0.00028 0.00028 1.13015 D7 2.09776 0.00000 0.00000 -0.00107 -0.00107 2.09669 D8 0.00115 0.00000 0.00000 -0.00115 -0.00115 0.00000 D9 -2.01482 0.00000 0.00000 -0.00097 -0.00097 -2.01580 D10 -2.16957 -0.00001 0.00000 -0.00112 -0.00112 -2.17070 D11 2.01700 -0.00001 0.00000 -0.00120 -0.00120 2.01580 D12 0.00103 0.00000 0.00000 -0.00103 -0.00103 0.00000 D13 0.00109 0.00000 0.00000 -0.00109 -0.00109 0.00000 D14 -2.09552 -0.00001 0.00000 -0.00116 -0.00116 -2.09669 D15 2.17169 0.00000 0.00000 -0.00099 -0.00099 2.17070 D16 0.60064 0.00001 0.00000 0.00036 0.00036 0.60100 D17 -3.07259 0.00001 0.00000 0.00065 0.00065 -3.07194 D18 -1.13094 0.00003 0.00000 0.00079 0.00079 -1.13015 D19 -2.91479 0.00000 0.00000 0.00075 0.00075 -2.91404 D20 -0.30483 0.00001 0.00000 0.00104 0.00104 -0.30379 D21 1.63681 0.00002 0.00000 0.00119 0.00119 1.63800 D22 2.09804 -0.00001 0.00000 -0.00135 -0.00135 2.09669 D23 -2.16943 0.00000 0.00000 -0.00126 -0.00126 -2.17070 D24 0.00125 0.00000 0.00000 -0.00125 -0.00125 0.00000 D25 0.00149 -0.00001 0.00000 -0.00149 -0.00149 0.00000 D26 2.01721 0.00000 0.00000 -0.00141 -0.00141 2.01580 D27 -2.09529 0.00000 0.00000 -0.00139 -0.00139 -2.09669 D28 -2.01432 -0.00001 0.00000 -0.00147 -0.00147 -2.01580 D29 0.00139 -0.00001 0.00000 -0.00139 -0.00139 0.00000 D30 2.17208 0.00000 0.00000 -0.00138 -0.00138 2.17070 D31 -1.63777 -0.00002 0.00000 -0.00023 -0.00023 -1.63801 D32 1.12965 -0.00002 0.00000 0.00050 0.00050 1.13015 D33 2.91404 0.00000 0.00000 -0.00001 -0.00001 2.91403 D34 -0.60172 -0.00001 0.00000 0.00072 0.00072 -0.60100 D35 0.30429 -0.00001 0.00000 -0.00050 -0.00050 0.30379 D36 3.07171 -0.00001 0.00000 0.00023 0.00023 3.07194 D37 -1.13076 0.00002 0.00000 0.00061 0.00061 -1.13015 D38 0.60092 0.00001 0.00000 0.00007 0.00007 0.60100 D39 -3.07233 0.00001 0.00000 0.00039 0.00039 -3.07194 D40 1.63671 0.00001 0.00000 0.00129 0.00129 1.63800 D41 -2.91480 0.00000 0.00000 0.00076 0.00076 -2.91404 D42 -0.30486 0.00000 0.00000 0.00107 0.00107 -0.30379 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-1.968957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|AS11511|04-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,0.6315032344,-2.722871489,0.0373309901|H,- 0.1102410997,-2.908767145,0.7918427064|H,1.054957606,-3.6063415016,-0. 4025908204|C,1.387501311,-1.569233258,0.1157959631|H,2.2589786081,-1.5 033689919,-0.5124875942|C,0.8593452545,-0.3874866781,0.5983392088|H,0. 130927435,-0.429277988,1.3868274567|H,1.4560561065,0.5053426823,0.5859 179377|C,-0.6465933613,0.1050711389,-0.8391303567|H,-1.4120595499,0.07 7029154,-0.0859216721|H,-0.3395380683,1.0922715465,-1.1298543751|C,-0. 5697830541,-0.9302663471,-1.7504993278|H,0.0528203929,-0.7841404863,-2 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 14:46:53 2013.