Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4336. 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 20-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95642 -0.21892 0.1464 C -1.87024 0.45409 -0.16908 C -0.54395 -0.16993 -0.52724 C 0.54397 0.17004 0.52733 C 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 H -3.87306 0.2747 0.40767 H -1.89016 1.53083 -0.16514 H 1.89032 -1.53081 0.16633 H 2.97507 1.29326 -0.15474 H 3.87302 -0.27492 -0.40773 H -2.9752 -1.29338 0.15369 H -0.21027 0.19699 -1.49288 H -0.64949 -1.24697 -0.60192 H 0.64956 1.24707 0.60198 H 0.21024 -0.19685 1.49298 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54397 0.17004 0.52733 C 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 C -2.95642 -0.21892 0.1464 C -1.87024 0.45409 -0.16908 C -0.54395 -0.16993 -0.52724 H 0.21024 -0.19685 1.49298 H 1.89032 -1.53081 0.16633 H -1.89016 1.53083 -0.16514 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 H 0.64956 1.24707 0.60198 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 Iteration 1 RMS(Cart)= 0.13957890 RMS(Int)= 0.97699454 Iteration 2 RMS(Cart)= 0.12906473 RMS(Int)= 0.93133647 Iteration 3 RMS(Cart)= 0.10888298 RMS(Int)= 0.89372268 Iteration 4 RMS(Cart)= 0.08970854 RMS(Int)= 0.86528226 Iteration 5 RMS(Cart)= 0.07072615 RMS(Int)= 0.84310702 Iteration 6 RMS(Cart)= 0.06275257 RMS(Int)= 0.82566206 Iteration 7 RMS(Cart)= 0.05674353 RMS(Int)= 0.81260274 Iteration 8 RMS(Cart)= 0.05206616 RMS(Int)= 0.80306683 Iteration 9 RMS(Cart)= 0.04900972 RMS(Int)= 0.79637992 Iteration 10 RMS(Cart)= 0.04660281 RMS(Int)= 0.79124684 Iteration 11 RMS(Cart)= 0.04999836 RMS(Int)= 0.77815746 Iteration 12 RMS(Cart)= 0.04389249 RMS(Int)= 0.77125176 Iteration 13 RMS(Cart)= 0.04160581 RMS(Int)= 0.76783778 Iteration 14 RMS(Cart)= 0.03891188 RMS(Int)= 0.76660251 Iteration 15 RMS(Cart)= 0.03651829 RMS(Int)= 0.76689420 Iteration 16 RMS(Cart)= 0.02418996 RMS(Int)= 0.76649090 Iteration 17 RMS(Cart)= 0.04390890 RMS(Int)= 0.75809654 Iteration 18 RMS(Cart)= 0.02058962 RMS(Int)= 0.75497085 Iteration 19 RMS(Cart)= 0.00959112 RMS(Int)= 0.75396927 Iteration 20 RMS(Cart)= 0.00650697 RMS(Int)= 0.75347399 Iteration 21 RMS(Cart)= 0.00434779 RMS(Int)= 0.75322047 Iteration 22 RMS(Cart)= 0.00283285 RMS(Int)= 0.75308553 Iteration 23 RMS(Cart)= 0.00182655 RMS(Int)= 0.75301050 Iteration 24 RMS(Cart)= 0.00117231 RMS(Int)= 0.75296702 Iteration 25 RMS(Cart)= 0.00075078 RMS(Int)= 0.75294092 Iteration 26 RMS(Cart)= 0.00048025 RMS(Int)= 0.75292481 Iteration 27 RMS(Cart)= 0.00030697 RMS(Int)= 0.75291468 Iteration 28 RMS(Cart)= 0.00019611 RMS(Int)= 0.75290822 Iteration 29 RMS(Cart)= 0.00012523 RMS(Int)= 0.75290406 Iteration 30 RMS(Cart)= 0.00007995 RMS(Int)= 0.75290138 Iteration 31 RMS(Cart)= 0.00005102 RMS(Int)= 0.75289963 Iteration 32 RMS(Cart)= 0.00003256 RMS(Int)= 0.75289850 Iteration 33 RMS(Cart)= 0.00002077 RMS(Int)= 0.75289777 Iteration 34 RMS(Cart)= 0.00001325 RMS(Int)= 0.75289729 Iteration 35 RMS(Cart)= 0.00000845 RMS(Int)= 0.75289699 Iteration 36 RMS(Cart)= 0.00000539 RMS(Int)= 0.75289679 Iteration 37 RMS(Cart)= 0.00000344 RMS(Int)= 0.75289666 Iteration 38 RMS(Cart)= 0.00000219 RMS(Int)= 0.75289657 Iteration 39 RMS(Cart)= 0.00000140 RMS(Int)= 0.75289652 Iteration 40 RMS(Cart)= 0.00000089 RMS(Int)= 0.75289648 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.75289646 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.75289645 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.75289644 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.75289642 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289642 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289642 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6634 0.1821 0.1762 0.9674 2 11.2178 7.0934 -4.1417 -4.1244 0.9958 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0096 0.0096 5 2.8514 2.6450 -0.1821 -0.2063 1.1331 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 7.0813 4.1417 4.1469 1.0013 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6453 -0.1821 -0.2061 1.1315 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6633 0.1821 0.1761 0.9672 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5124 0.9934 0.7155 0.4810 0.6722 18 2.1270 1.9200 -0.1038 -0.2070 1.9938 19 2.1262 2.2641 -0.1035 0.1379 -1.3320 20 2.5476 2.2396 -0.3283 -0.3080 0.9381 21 1.6624 1.6210 0.1236 -0.0414 -0.3349 22 2.0300 2.0949 -0.0750 0.0649 -0.8651 23 2.1783 2.1420 0.0000 -0.0363 24 2.0888 2.0786 -0.0364 -0.0102 0.2792 25 2.0160 2.0251 0.0364 0.0091 0.2495 26 1.9434 1.0159 -0.7155 -0.9276 1.2964 27 1.9194 1.9146 0.1038 -0.0048 -0.0461 28 1.9192 2.2821 0.1035 0.3628 3.5060 29 1.8910 2.2300 0.3283 0.3390 1.0326 30 1.9095 1.7439 -0.1236 -0.1656 1.3401 31 1.8800 2.0492 0.0750 0.1692 2.2559 32 1.9435 0.9870 -0.7155 -0.9564 1.3367 33 1.9096 1.7705 -0.1236 -0.1390 1.1248 34 1.8910 2.2760 0.3283 0.3851 1.1728 35 1.9192 2.2717 0.1035 0.3524 3.4053 36 1.9193 1.9383 0.1038 0.0190 0.1826 37 1.8800 2.0196 0.0750 0.1396 1.8616 38 2.1784 2.1624 0.0000 -0.0160 39 2.0159 2.0497 0.0364 0.0338 0.9271 40 2.0888 2.0581 -0.0364 -0.0307 0.8427 41 0.5125 1.0029 0.7155 0.4904 0.6854 42 1.6623 1.7288 0.1236 0.0664 0.5373 43 2.5476 2.2740 -0.3283 -0.2736 0.8334 44 2.1262 2.2848 -0.1035 0.1585 -1.5319 45 2.1270 1.9198 -0.1038 -0.2072 1.9958 46 2.0300 2.0396 -0.0750 0.0096 -0.1282 47 0.4682 1.0801 0.7666 0.6119 0.7982 48 -2.6543 -1.7589 0.7660 0.8953 1.1689 49 3.1258 -3.0495 -2.6557 -6.1753 2.3253 50 0.0033 0.3946 0.4853 0.3913 0.8064 51 -0.0191 -0.0089 -0.0495 0.0102 -0.2055 52 -3.1416 -2.8479 3.0914 0.2936 0.0950 53 3.1409 3.1289 0.0003 -0.0120 54 0.4103 0.8035 0.3030 0.3932 1.2977 55 -2.3581 -1.5927 0.6647 0.7654 1.1516 56 2.3569 1.5525 -0.6642 -0.8045 1.2112 57 -0.3737 -0.7729 -0.3615 -0.3992 1.1044 58 3.1412 3.1141 0.0002 -0.0270 59 -0.4117 -0.7639 -0.3024 -0.3521 1.1645 60 3.1409 -3.0892 0.0003 -6.2301 61 0.3725 0.7978 0.3620 0.4253 1.1749 62 -2.0019 -1.0924 0.7666 0.9095 1.1863 63 2.1851 3.0454 -2.6555 0.8604 -0.3240 64 0.1177 0.2085 -0.0495 0.0908 -1.8360 65 1.1213 1.7553 0.7666 0.6339 0.8269 66 -0.9749 -0.3901 0.4860 0.5848 1.2033 67 -3.0423 3.0561 -0.0495 6.0984 -123.1793 68 3.1415 -3.1390 -0.0003 -6.2805 69 -1.0165 -0.8543 0.3024 0.1622 0.5364 70 1.0286 1.5702 0.6642 0.5416 0.8155 71 -1.0287 -1.5469 -0.6647 -0.5182 0.7796 72 1.0965 0.7378 -0.3620 -0.3586 0.9908 73 3.1415 -3.1209 -0.0002 -6.2624 74 1.0163 0.8374 -0.3030 -0.1790 0.5906 75 3.1415 3.1221 -0.0003 -0.0194 76 -1.0966 -0.7366 0.3615 0.3600 0.9959 77 2.0014 1.0940 -0.7666 -0.9074 1.1837 78 -1.1224 -1.8710 -0.7660 -0.7487 0.9774 79 -0.1181 -0.2280 0.0495 -0.1099 -2.2180 80 3.0413 3.0901 -3.0914 0.0489 -0.0158 81 -2.1855 -3.0019 2.6557 -0.8164 -0.3074 82 0.9739 0.3162 -0.4853 -0.6577 1.3552 83 -0.4686 -1.1077 -0.7666 -0.6392 0.8337 84 0.0188 0.1521 0.0495 0.1334 2.6966 85 -3.1260 2.9809 2.6555 6.1069 2.2997 86 2.6545 1.8565 -0.7666 -0.7980 1.0410 87 -3.1413 3.1164 0.0495 6.2577 126.3966 88 -0.0029 -0.3380 -0.4860 -0.3351 0.6895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4094 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7537 5.9362 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3997 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7473 1.5528 5.9362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3998 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4093 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 56.9189 29.3604 111.352 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.0064 121.8667 109.9698 estimate D2E/DX2 ! ! A3 A(2,1,12) 129.722 121.8236 109.9647 estimate D2E/DX2 ! ! A4 A(6,1,7) 128.3203 145.9665 108.3447 estimate D2E/DX2 ! ! A5 A(6,1,12) 92.8767 95.2481 109.4092 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.0276 116.3095 107.7138 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.7293 124.8076 124.8103 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.0946 119.6772 115.5031 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.0273 115.5069 119.6789 estimate D2E/DX2 ! ! A10 A(2,3,4) 58.2054 111.351 29.364 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.6964 109.9708 121.8666 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.7539 109.9647 121.8239 estimate D2E/DX2 ! ! A13 A(4,3,13) 127.7695 108.3458 145.9654 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.9183 109.4082 95.2455 estimate D2E/DX2 ! ! A15 A(13,3,14) 117.409 107.7137 116.3092 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.553 111.352 29.3604 estimate D2E/DX2 ! ! A17 A(3,4,15) 101.4449 109.4092 95.2481 estimate D2E/DX2 ! ! A18 A(3,4,16) 130.407 108.3447 145.9665 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.1562 109.9647 121.8236 estimate D2E/DX2 ! ! A20 A(5,4,16) 111.056 109.9698 121.8667 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.7148 107.7138 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.8958 124.8103 124.8076 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4381 115.5031 119.6772 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.9211 119.6789 115.5069 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.4596 29.364 111.351 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.0506 95.2455 109.4082 estimate D2E/DX2 ! ! A27 A(1,6,11) 130.2891 145.9654 108.3458 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.9075 121.8239 109.9647 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.996 121.8666 109.9708 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.8602 116.3092 107.7137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.8865 26.8278 114.6734 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -100.7799 -152.0782 -64.3066 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.722 179.0979 -125.2207 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.6116 0.1918 55.7993 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.5087 -1.0918 -6.7683 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -163.1751 -179.9979 174.2517 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.27 179.9576 179.9955 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 46.039 23.5077 58.232 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2531 -135.108 -58.942 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.9491 135.0412 58.9343 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -44.2819 -21.4086 -62.8291 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 178.4259 179.9757 179.9968 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -43.7659 -23.5906 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -176.9969 179.9595 179.9968 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 45.7109 21.3438 62.8227 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -62.5891 -114.6983 -26.8475 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 174.4892 125.1945 -179.1072 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 11.9437 6.7415 1.0747 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 100.5695 64.2486 152.0929 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -22.3521 -55.8587 -0.1668 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 175.1023 -174.3116 -179.9849 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.853 179.9955 179.9576 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -48.9476 -58.2398 -23.5906 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.966 58.9343 135.0412 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.6306 -58.942 -135.108 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.2748 62.8227 21.3438 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -178.8117 179.9968 179.9757 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 47.9776 58.232 23.5077 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 178.883 179.9968 179.9595 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -42.2035 -62.8291 -21.4086 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 62.6836 114.6734 26.8278 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -107.2016 -64.3066 -152.0782 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -13.0636 -6.7683 -1.0918 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.0511 174.2517 -179.9979 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -171.9964 -125.2207 179.0979 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 18.1184 55.7993 0.1918 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.4693 -26.8475 -114.6983 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 8.7154 1.0747 6.7415 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 170.7922 -179.1072 125.1945 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 106.3707 152.0929 64.2486 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.5554 -179.9849 -174.3116 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.3678 -0.1668 -55.8587 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 -1.878207 -0.213775 0.219312 2 6 0 -1.314875 0.437057 -0.896684 3 6 0 -0.467982 -0.211333 -1.803046 4 6 0 0.448809 0.202188 1.806729 5 6 0 1.270003 -0.437041 0.870459 6 6 0 1.821655 0.202755 -0.257637 7 1 0 -2.566671 0.447211 0.723673 8 1 0 -1.298996 1.513569 -0.922192 9 1 0 1.352943 -1.508945 0.933093 10 1 0 1.840157 1.244418 -0.541123 11 1 0 2.541335 -0.445314 -0.734415 12 1 0 -1.775880 -1.238090 0.544996 13 1 0 -0.237841 0.451072 -2.623719 14 1 0 -0.244505 -1.259664 -1.932768 15 1 0 0.252958 1.253080 1.958486 16 1 0 0.257127 -0.437255 2.655044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409387 0.000000 3 C 2.465495 1.399689 0.000000 4 C 2.847441 3.236385 3.747263 0.000000 5 C 3.222587 3.250913 3.196743 1.399849 0.000000 6 C 3.753659 3.209532 2.793241 2.479177 1.409347 7 H 1.079475 2.047598 3.349998 3.213435 3.939990 8 H 2.149938 1.076931 2.107552 3.495934 3.690289 9 H 3.553488 3.775217 3.533556 2.123364 1.076931 10 H 4.065810 3.276046 3.006520 2.921388 2.268247 11 H 4.527202 3.959200 3.201985 3.354898 2.047431 12 H 1.079705 2.257673 2.877173 2.935236 3.166230 13 H 3.348976 2.035399 1.079468 4.490245 3.907891 14 H 2.897294 2.257881 1.079707 4.074498 3.290672 15 H 3.117411 3.357973 4.100412 1.079705 2.252708 16 H 3.246904 3.981254 4.522321 1.079475 2.051990 6 7 8 9 10 6 C 0.000000 7 H 4.503348 0.000000 8 H 3.449396 2.335165 0.000000 9 H 2.137159 4.385633 4.428370 0.000000 10 H 1.079707 4.653534 3.173631 3.160965 0.000000 11 H 1.079468 5.386497 4.315163 2.307416 1.839622 12 H 3.957590 1.870164 3.154630 3.164414 4.518653 13 H 3.146669 4.077806 2.269393 4.361556 3.047076 14 H 3.035416 3.919510 3.134332 3.290462 3.543009 15 H 2.911219 3.181901 3.282487 3.144866 2.960966 16 H 3.367651 3.533597 4.361634 2.305308 3.943284 11 12 13 14 15 11 H 0.000000 12 H 4.572060 0.000000 13 H 3.478045 3.906352 0.000000 14 H 3.140083 2.912883 1.845014 0.000000 15 H 3.920833 3.509995 4.677681 4.658670 0.000000 16 H 4.087310 3.037557 5.375821 4.687857 1.828235 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 1.394780 1.249586 -0.259860 2 6 0 1.591348 0.011231 0.383732 3 6 0 1.390127 -1.215905 -0.258743 4 6 0 -1.405712 1.225778 0.254530 5 6 0 -1.568468 -0.011272 -0.380132 6 6 0 -1.355801 -1.252895 0.251851 7 1 0 1.695558 2.056161 0.391473 8 1 0 1.630575 -0.019427 1.459512 9 1 0 -1.709813 -0.006491 -1.447737 10 1 0 -1.172886 -1.496919 1.287594 11 1 0 -1.697474 -2.054628 -0.385121 12 1 0 1.089235 1.459335 -1.273966 13 1 0 1.692253 -2.021643 0.392991 14 1 0 1.243901 -1.449296 -1.302732 15 1 0 -1.294634 1.461507 1.302316 16 1 0 -1.754360 2.032267 -0.372596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3177634 2.6090812 1.8424931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1370197597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723516. 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) = -231.538016716 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0043 ********************************************************************** 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 -- -11.18043 -11.17924 -11.17705 -11.17310 -11.17179 Alpha occ. eigenvalues -- -11.17120 -1.06018 -1.04277 -0.91385 -0.89421 Alpha occ. eigenvalues -- -0.74874 -0.74762 -0.63551 -0.63128 -0.61126 Alpha occ. eigenvalues -- -0.60232 -0.51875 -0.51119 -0.50220 -0.49673 Alpha occ. eigenvalues -- -0.43881 -0.34333 -0.22609 Alpha virt. eigenvalues -- 0.05895 0.19926 0.25572 0.28099 0.28263 Alpha virt. eigenvalues -- 0.30874 0.32524 0.33124 0.34412 0.36994 Alpha virt. eigenvalues -- 0.38570 0.40285 0.42594 0.50975 0.51839 Alpha virt. eigenvalues -- 0.57410 0.58022 0.85820 0.87276 0.92773 Alpha virt. eigenvalues -- 0.94373 0.95390 1.00791 1.01747 1.02345 Alpha virt. eigenvalues -- 1.05153 1.06669 1.10249 1.11867 1.14022 Alpha virt. eigenvalues -- 1.18350 1.26378 1.29734 1.30346 1.32811 Alpha virt. eigenvalues -- 1.33618 1.34704 1.38410 1.39188 1.40878 Alpha virt. eigenvalues -- 1.41206 1.48120 1.57706 1.58477 1.63128 Alpha virt. eigenvalues -- 1.70974 1.79381 1.83985 2.01441 2.15610 Alpha virt. eigenvalues -- 2.17239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265459 0.442476 -0.096293 0.068823 -0.006797 -0.006895 2 C 0.442476 5.199356 0.426460 -0.005904 -0.013976 -0.007456 3 C -0.096293 0.426460 5.268971 -0.007178 -0.007038 0.079870 4 C 0.068823 -0.005904 -0.007178 5.267897 0.441921 -0.092480 5 C -0.006797 -0.013976 -0.007038 0.441921 5.184476 0.432929 6 C -0.006895 -0.007456 0.079870 -0.092480 0.432929 5.267349 7 H 0.385966 -0.065532 0.003751 0.000014 0.000028 0.000000 8 H -0.038273 0.410682 -0.044825 -0.000080 0.000113 0.000489 9 H 0.000168 0.000046 0.000006 -0.041780 0.411336 -0.040365 10 H 0.000049 -0.000019 -0.001193 -0.000058 -0.029906 0.389569 11 H 0.000010 0.000046 -0.000236 0.003666 -0.064976 0.385453 12 H 0.388790 -0.031029 -0.000061 -0.000380 0.000333 0.000057 13 H 0.003918 -0.066471 0.386826 0.000004 0.000043 -0.000211 14 H -0.000129 -0.030428 0.389031 0.000019 0.000026 -0.000577 15 H -0.000647 -0.000067 0.000022 0.390414 -0.031655 -0.000247 16 H -0.000120 0.000043 0.000006 0.386339 -0.063578 0.003607 7 8 9 10 11 12 1 C 0.385966 -0.038273 0.000168 0.000049 0.000010 0.388790 2 C -0.065532 0.410682 0.000046 -0.000019 0.000046 -0.031029 3 C 0.003751 -0.044825 0.000006 -0.001193 -0.000236 -0.000061 4 C 0.000014 -0.000080 -0.041780 -0.000058 0.003666 -0.000380 5 C 0.000028 0.000113 0.411336 -0.029906 -0.064976 0.000333 6 C 0.000000 0.000489 -0.040365 0.389569 0.385453 0.000057 7 H 0.492053 -0.002435 0.000000 0.000000 0.000000 -0.019841 8 H -0.002435 0.448328 0.000003 0.000119 -0.000002 0.001293 9 H 0.000000 0.000003 0.450145 0.001312 -0.002789 0.000114 10 H 0.000000 0.000119 0.001312 0.443100 -0.023852 0.000002 11 H 0.000000 -0.000002 -0.002789 -0.023852 0.503837 -0.000001 12 H -0.019841 0.001293 0.000114 0.000002 -0.000001 0.430516 13 H -0.000117 -0.003181 0.000000 0.000092 -0.000009 -0.000002 14 H 0.000001 0.001460 0.000077 0.000011 0.000072 0.000718 15 H 0.000059 0.000096 0.001424 0.000609 0.000002 0.000018 16 H -0.000007 -0.000001 -0.002888 0.000000 -0.000114 0.000090 13 14 15 16 1 C 0.003918 -0.000129 -0.000647 -0.000120 2 C -0.066471 -0.030428 -0.000067 0.000043 3 C 0.386826 0.389031 0.000022 0.000006 4 C 0.000004 0.000019 0.390414 0.386339 5 C 0.000043 0.000026 -0.031655 -0.063578 6 C -0.000211 -0.000577 -0.000247 0.003607 7 H -0.000117 0.000001 0.000059 -0.000007 8 H -0.003181 0.001460 0.000096 -0.000001 9 H 0.000000 0.000077 0.001424 -0.002888 10 H 0.000092 0.000011 0.000609 0.000000 11 H -0.000009 0.000072 0.000002 -0.000114 12 H -0.000002 0.000718 0.000018 0.000090 13 H 0.500927 -0.022906 0.000000 0.000000 14 H -0.022906 0.440668 0.000001 0.000000 15 H 0.000000 0.000001 0.449412 -0.025248 16 H 0.000000 0.000000 -0.025248 0.506159 Mulliken charges: 1 1 C -0.406506 2 C -0.258228 3 C -0.398119 4 C -0.411236 5 C -0.253279 6 C -0.411093 7 H 0.206060 8 H 0.226211 9 H 0.223191 10 H 0.220165 11 H 0.198892 12 H 0.229380 13 H 0.201086 14 H 0.221958 15 H 0.215807 16 H 0.195711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028934 2 C -0.032017 3 C 0.024925 4 C 0.000282 5 C -0.030088 6 C 0.007965 Electronic spatial extent (au): = 714.0025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0401 Y= -0.0424 Z= -0.0213 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4404 YY= -36.9568 ZZ= -34.8711 XY= -0.2134 XZ= 1.6013 YZ= -0.0384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0176 YY= 1.4660 ZZ= 3.5516 XY= -0.2134 XZ= 1.6013 YZ= -0.0384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3610 YYY= 0.0659 ZZZ= 0.0679 XYY= -0.0975 XXY= -0.2906 XXZ= -0.0910 XZZ= -0.3233 YZZ= -0.1888 YYZ= 0.2921 XYZ= 0.1785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5829 YYYY= -338.0945 ZZZZ= -88.9189 XXXY= -1.7076 XXXZ= 13.6682 YYYX= -0.3197 YYYZ= 0.2108 ZZZX= 1.9609 ZZZY= 0.0269 XXYY= -140.7834 XXZZ= -103.1112 YYZZ= -65.9352 XXYZ= 1.2813 YYXZ= 2.5687 ZZXY= -0.9436 N-N= 2.121370197597D+02 E-N=-9.619323549280D+02 KE= 2.305376016148D+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 0.019452494 0.050360574 -0.003983128 2 6 0.022139262 -0.067127276 0.025356762 3 6 0.009596615 0.039417144 0.004913341 4 6 0.001392700 -0.037747147 -0.005890709 5 6 -0.019825753 0.064329938 -0.011527425 6 6 -0.011888586 -0.043020055 -0.000023875 7 1 0.000605267 -0.013482514 0.013930541 8 1 -0.015598847 -0.003536041 -0.005472012 9 1 0.007411517 0.004365797 0.003400172 10 1 -0.004489232 -0.006138866 0.014346934 11 1 -0.002350473 0.009692313 -0.014048496 12 1 -0.004006186 0.005934139 -0.015467496 13 1 0.013618202 -0.011731736 -0.004009563 14 1 -0.010839233 0.006758408 0.008303649 15 1 0.007796893 -0.006104692 -0.011653714 16 1 -0.013014640 0.008030014 0.001825019 ------------------------------------------------------------------- Cartesian Forces: Max 0.067127276 RMS 0.020915650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028587731 RMS 0.009748714 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 --- 0.00474 0.01035 0.01058 0.01853 0.02047 Eigenvalues --- 0.02081 0.02402 0.02411 0.02482 0.02595 Eigenvalues --- 0.02883 0.03075 0.03441 0.03711 0.06575 Eigenvalues --- 0.06780 0.10224 0.10383 0.10482 0.11023 Eigenvalues --- 0.11624 0.11892 0.13050 0.13430 0.15308 Eigenvalues --- 0.15747 0.17253 0.21485 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.40688 0.42922 Eigenvalues --- 0.44103 0.456581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D24 D9 D25 1 0.24002 0.23942 0.22877 0.22821 0.22738 D10 D30 D15 D26 D11 1 0.22588 0.22540 0.22467 0.22326 0.22231 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04062 -0.04062 0.00040 0.01853 2 R2 -0.65406 0.65406 -0.01830 0.01035 3 R3 0.00172 -0.00172 0.00051 0.01058 4 R4 0.00143 -0.00143 -0.00044 0.00474 5 R5 -0.03905 0.03905 0.00393 0.02047 6 R6 0.00000 0.00000 -0.00623 0.02081 7 R7 0.65352 -0.65352 0.00240 0.02402 8 R8 -0.00172 0.00172 -0.00285 0.02411 9 R9 -0.00143 0.00143 -0.00210 0.02482 10 R10 -0.03996 0.03996 -0.00171 0.02595 11 R11 -0.00143 0.00143 -0.00506 0.02883 12 R12 -0.00172 0.00172 -0.00203 0.03075 13 R13 0.03982 -0.03982 -0.00123 0.03441 14 R14 0.00000 0.00000 -0.00139 0.03711 15 R15 0.00143 -0.00143 -0.01895 0.06575 16 R16 0.00172 -0.00172 0.00634 0.06780 17 A1 0.08341 -0.08341 0.00238 0.10224 18 A2 0.00261 -0.00261 0.00309 0.10383 19 A3 0.00459 -0.00459 0.00538 0.10482 20 A4 -0.01923 0.01923 0.00236 0.11023 21 A5 -0.00711 0.00711 0.00244 0.11624 22 A6 -0.01263 0.01263 0.00439 0.11892 23 A7 -0.00037 0.00037 -0.01454 0.13050 24 A8 0.00497 -0.00497 -0.00530 0.13430 25 A9 -0.00470 0.00470 -0.00298 0.15308 26 A10 -0.08342 0.08342 -0.00085 0.15747 27 A11 -0.00225 0.00225 0.00130 0.17253 28 A12 0.00653 -0.00653 0.02674 0.21485 29 A13 0.01981 -0.01981 0.00022 0.36029 30 A14 0.00300 -0.00300 -0.00692 0.36030 31 A15 0.01226 -0.01226 -0.00056 0.36030 32 A16 -0.08400 0.08400 -0.00695 0.36030 33 A17 0.00310 -0.00310 -0.00038 0.36058 34 A18 0.01826 -0.01826 -0.00111 0.36058 35 A19 0.00861 -0.00861 -0.00011 0.36059 36 A20 0.00076 -0.00076 -0.00086 0.36059 37 A21 0.01088 -0.01088 -0.00021 0.36368 38 A22 0.00057 -0.00057 -0.00254 0.36368 39 A23 -0.00117 0.00117 -0.00930 0.40688 40 A24 0.00059 -0.00059 0.00090 0.42922 41 A25 0.08281 -0.08281 0.00169 0.44103 42 A26 -0.00455 0.00455 0.00334 0.45658 43 A27 -0.01793 0.01793 0.000001000.00000 44 A28 -0.00504 0.00504 0.000001000.00000 45 A29 -0.00053 0.00053 0.000001000.00000 46 A30 -0.01133 0.01133 0.000001000.00000 47 D1 0.07518 -0.07518 0.000001000.00000 48 D2 0.07631 -0.07631 0.000001000.00000 49 D3 0.05137 -0.05137 0.000001000.00000 50 D4 0.05250 -0.05250 0.000001000.00000 51 D5 -0.01364 0.01364 0.000001000.00000 52 D6 -0.01251 0.01251 0.000001000.00000 53 D7 0.00181 -0.00181 0.000001000.00000 54 D8 0.03636 -0.03636 0.000001000.00000 55 D9 0.08330 -0.08330 0.000001000.00000 56 D10 -0.07998 0.07998 0.000001000.00000 57 D11 -0.04543 0.04543 0.000001000.00000 58 D12 0.00151 -0.00151 0.000001000.00000 59 D13 -0.03766 0.03766 0.000001000.00000 60 D14 -0.00310 0.00310 0.000001000.00000 61 D15 0.04384 -0.04384 0.000001000.00000 62 D16 0.07518 -0.07518 0.000001000.00000 63 D17 0.05282 -0.05282 0.000001000.00000 64 D18 -0.01472 0.01472 0.000001000.00000 65 D19 0.07562 -0.07562 0.000001000.00000 66 D20 0.05326 -0.05326 0.000001000.00000 67 D21 -0.01428 0.01428 0.000001000.00000 68 D22 -0.00200 0.00200 0.000001000.00000 69 D23 0.03206 -0.03206 0.000001000.00000 70 D24 0.08023 -0.08023 0.000001000.00000 71 D25 -0.08066 0.08066 0.000001000.00000 72 D26 -0.04661 0.04661 0.000001000.00000 73 D27 0.00157 -0.00157 0.000001000.00000 74 D28 -0.03509 0.03509 0.000001000.00000 75 D29 -0.00104 0.00104 0.000001000.00000 76 D30 0.04713 -0.04713 0.000001000.00000 77 D31 -0.07432 0.07432 0.000001000.00000 78 D32 -0.07431 0.07431 0.000001000.00000 79 D33 0.01569 -0.01569 0.000001000.00000 80 D34 0.01571 -0.01571 0.000001000.00000 81 D35 -0.05317 0.05317 0.000001000.00000 82 D36 -0.05315 0.05315 0.000001000.00000 83 D37 -0.07444 0.07444 0.000001000.00000 84 D38 0.01529 -0.01529 0.000001000.00000 85 D39 -0.05254 0.05254 0.000001000.00000 86 D40 -0.07462 0.07462 0.000001000.00000 87 D41 0.01511 -0.01511 0.000001000.00000 88 D42 -0.05273 0.05273 0.000001000.00000 RFO step: Lambda0=1.853644311D-02 Lambda=-2.26937647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.04232422 RMS(Int)= 0.00119427 Iteration 2 RMS(Cart)= 0.00154060 RMS(Int)= 0.00012823 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66336 -0.01459 0.00000 0.01274 0.01288 2.67624 R2 7.09339 -0.02859 0.00000 -0.21030 -0.21041 6.88298 R3 2.03991 -0.00213 0.00000 0.00053 0.00053 2.04044 R4 2.04035 -0.01068 0.00000 0.00036 0.00036 2.04070 R5 2.64503 0.00039 0.00000 -0.01244 -0.01229 2.63274 R6 2.03511 -0.00364 0.00000 -0.00003 -0.00003 2.03507 R7 7.08130 -0.02832 0.00000 0.20491 0.20479 7.28609 R8 2.03990 -0.00125 0.00000 -0.00056 -0.00056 2.03934 R9 2.04035 -0.00980 0.00000 -0.00054 -0.00054 2.03981 R10 2.64533 -0.00912 0.00000 -0.01280 -0.01265 2.63268 R11 2.04035 -0.00899 0.00000 -0.00053 -0.00053 2.03981 R12 2.03991 -0.00101 0.00000 -0.00055 -0.00055 2.03936 R13 2.66328 -0.00973 0.00000 0.01252 0.01266 2.67594 R14 2.03511 -0.00358 0.00000 -0.00003 -0.00003 2.03507 R15 2.04035 -0.00977 0.00000 0.00037 0.00037 2.04072 R16 2.03990 -0.00118 0.00000 0.00053 0.00053 2.04043 A1 0.99342 -0.01123 0.00000 0.02618 0.02650 1.01992 A2 1.91997 0.01777 0.00000 0.00133 0.00137 1.92134 A3 2.26408 -0.01362 0.00000 0.00105 0.00085 2.26493 A4 2.23961 0.00822 0.00000 -0.00598 -0.00628 2.23333 A5 1.62100 -0.00042 0.00000 -0.00222 -0.00220 1.61880 A6 2.09488 -0.00424 0.00000 -0.00411 -0.00414 2.09074 A7 2.14203 0.02758 0.00000 0.00016 0.00034 2.14237 A8 2.07859 -0.01630 0.00000 0.00138 0.00130 2.07989 A9 2.02506 -0.00944 0.00000 -0.00154 -0.00162 2.02344 A10 1.01588 -0.00937 0.00000 -0.02673 -0.02642 0.98946 A11 1.91456 0.01653 0.00000 -0.00021 -0.00017 1.91439 A12 2.28209 -0.01386 0.00000 0.00167 0.00143 2.28352 A13 2.23000 0.00515 0.00000 0.00637 0.00610 2.23609 A14 1.74390 -0.00225 0.00000 0.00086 0.00090 1.74480 A15 2.04917 -0.00191 0.00000 0.00384 0.00381 2.05299 A16 0.98704 -0.01088 0.00000 -0.02697 -0.02664 0.96040 A17 1.77055 -0.00388 0.00000 0.00085 0.00089 1.77144 A18 2.27603 0.00457 0.00000 0.00584 0.00557 2.28160 A19 2.27165 -0.01339 0.00000 0.00238 0.00213 2.27379 A20 1.93829 0.01521 0.00000 0.00068 0.00071 1.93900 A21 2.01960 0.00028 0.00000 0.00347 0.00345 2.02305 A22 2.16239 0.02575 0.00000 0.00043 0.00060 2.16299 A23 2.04968 -0.01144 0.00000 -0.00048 -0.00056 2.04912 A24 2.05811 -0.01388 0.00000 0.00003 -0.00005 2.05806 A25 1.00286 -0.00735 0.00000 0.02608 0.02640 1.02925 A26 1.72876 -0.00421 0.00000 -0.00153 -0.00148 1.72728 A27 2.27397 0.00482 0.00000 -0.00567 -0.00595 2.26802 A28 2.28477 -0.01420 0.00000 -0.00203 -0.00226 2.28251 A29 1.91979 0.01494 0.00000 0.00032 0.00035 1.92014 A30 2.03960 -0.00011 0.00000 -0.00362 -0.00365 2.03595 D1 1.08012 -0.00173 0.00000 0.02354 0.02359 1.10372 D2 -1.75894 -0.00711 0.00000 0.02383 0.02381 -1.73514 D3 -3.04947 -0.00159 0.00000 0.01586 0.01604 -3.03343 D4 0.39465 -0.00698 0.00000 0.01615 0.01625 0.41090 D5 -0.00888 -0.00257 0.00000 -0.00481 -0.00481 -0.01369 D6 -2.84794 -0.00795 0.00000 -0.00452 -0.00460 -2.85254 D7 3.12885 -0.00061 0.00000 0.00052 0.00052 3.12937 D8 0.80353 0.01123 0.00000 0.01187 0.01175 0.81529 D9 -1.59267 0.01184 0.00000 0.02690 0.02687 -1.56580 D10 1.55245 -0.01185 0.00000 -0.02584 -0.02580 1.52665 D11 -0.77287 -0.00002 0.00000 -0.01448 -0.01457 -0.78743 D12 3.11412 0.00060 0.00000 0.00055 0.00055 3.11467 D13 -0.76386 -0.01156 0.00000 -0.01240 -0.01228 -0.77614 D14 -3.08918 0.00028 0.00000 -0.00104 -0.00104 -3.09022 D15 0.79781 0.00089 0.00000 0.01398 0.01407 0.81188 D16 -1.09239 -0.00092 0.00000 0.02412 0.02407 -1.06832 D17 3.04541 0.00163 0.00000 0.01719 0.01703 3.06244 D18 0.20846 -0.00225 0.00000 -0.00448 -0.00448 0.20397 D19 1.75527 0.00295 0.00000 0.02430 0.02432 1.77959 D20 -0.39012 0.00550 0.00000 0.01737 0.01728 -0.37284 D21 3.05611 0.00162 0.00000 -0.00430 -0.00423 3.05188 D22 -3.13903 -0.00150 0.00000 -0.00071 -0.00071 -3.13974 D23 -0.85430 -0.01204 0.00000 0.00985 0.00999 -0.84431 D24 1.57020 -0.01160 0.00000 0.02502 0.02506 1.59526 D25 -1.54690 0.01142 0.00000 -0.02522 -0.02525 -1.57215 D26 0.73783 0.00088 0.00000 -0.01465 -0.01455 0.72328 D27 -3.12085 0.00133 0.00000 0.00052 0.00052 -3.12034 D28 0.83737 0.01085 0.00000 -0.01087 -0.01100 0.82637 D29 3.12210 0.00031 0.00000 -0.00031 -0.00030 3.12179 D30 -0.73659 0.00075 0.00000 0.01487 0.01477 -0.72182 D31 1.09404 -0.00233 0.00000 -0.02395 -0.02392 1.07012 D32 -1.87102 -0.00356 0.00000 -0.02381 -0.02385 -1.89487 D33 -0.22800 0.00312 0.00000 0.00484 0.00484 -0.22316 D34 3.09013 0.00189 0.00000 0.00499 0.00491 3.09504 D35 -3.00190 -0.00506 0.00000 -0.01743 -0.01726 -3.01917 D36 0.31622 -0.00629 0.00000 -0.01728 -0.01719 0.29903 D37 -1.10775 0.00141 0.00000 -0.02336 -0.02341 -1.13115 D38 0.15211 -0.00016 0.00000 0.00515 0.00514 0.15725 D39 2.98089 0.00344 0.00000 -0.01619 -0.01636 2.96453 D40 1.85652 0.00290 0.00000 -0.02355 -0.02352 1.83299 D41 3.11638 0.00133 0.00000 0.00496 0.00502 3.12140 D42 -0.33803 0.00493 0.00000 -0.01638 -0.01647 -0.35450 Item Value Threshold Converged? Maximum Force 0.028588 0.000450 NO RMS Force 0.009749 0.000300 NO Maximum Displacement 0.114096 0.001800 NO RMS Displacement 0.043722 0.001200 NO Predicted change in Energy= 7.503636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823305 -0.211995 0.212186 2 6 0 -1.292368 0.436985 -0.929114 3 6 0 -0.480174 -0.212823 -1.855964 4 6 0 0.461358 0.203677 1.859674 5 6 0 1.246814 -0.436832 0.903801 6 6 0 1.766025 0.200971 -0.248944 7 1 0 -2.506633 0.445641 0.728369 8 1 0 -1.274402 1.513306 -0.960025 9 1 0 1.329018 -1.508734 0.967148 10 1 0 1.780518 1.242924 -0.532336 11 1 0 2.480958 -0.443881 -0.737715 12 1 0 -1.716343 -1.236425 0.536646 13 1 0 -0.261565 0.452325 -2.677185 14 1 0 -0.259201 -1.261054 -1.988377 15 1 0 0.268294 1.254414 2.014051 16 1 0 0.281037 -0.438564 2.707992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416204 0.000000 3 C 2.466019 1.393184 0.000000 4 C 2.847224 3.302624 3.855635 0.000000 5 C 3.155077 3.251243 3.263277 1.393157 0.000000 6 C 3.642317 3.141991 2.792696 2.479603 1.416049 7 H 1.079754 2.054693 3.349461 3.185494 3.859780 8 H 2.156858 1.076915 2.100720 3.560715 3.692345 9 H 3.491223 3.775354 3.594792 2.117024 1.076914 10 H 3.957100 3.201500 2.996985 2.922657 2.273523 11 H 4.413928 3.879504 3.173669 3.353289 2.053713 12 H 1.079894 2.264621 2.881052 2.926889 3.091028 13 H 3.350943 2.029419 1.079173 4.600819 3.986135 14 H 2.896450 2.252290 1.079422 4.179969 3.363350 15 H 3.125997 3.430171 4.205949 1.079423 2.247325 16 H 3.272405 4.058415 4.632505 1.079181 2.046419 6 7 8 9 10 6 C 0.000000 7 H 4.389831 0.000000 8 H 3.387043 2.347120 0.000000 9 H 2.143116 4.311475 4.429957 0.000000 10 H 1.079901 4.539240 3.096540 3.166058 0.000000 11 H 1.079750 5.274156 4.240606 2.316772 1.837963 12 H 3.848396 1.868331 3.161701 3.087671 4.417910 13 H 3.173430 4.078991 2.258353 4.433607 3.065213 14 H 3.043795 3.917202 3.128133 3.364360 3.542656 15 H 2.911028 3.163434 3.360366 3.139447 2.961593 16 H 3.370113 3.531548 4.436613 2.296533 3.946589 11 12 13 14 15 11 H 0.000000 12 H 4.457517 0.000000 13 H 3.476517 3.911134 0.000000 14 H 3.120962 2.915410 1.846654 0.000000 15 H 3.918201 3.510811 4.788715 4.756602 0.000000 16 H 4.088101 3.056281 5.485274 4.798357 1.829725 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 1.204633 1.359624 -0.261647 2 6 0 1.583906 0.157314 0.383517 3 6 0 1.565738 -1.079808 -0.256921 4 6 0 -1.582457 1.087017 0.252651 5 6 0 -1.561076 -0.154115 -0.379820 6 6 0 -1.165834 -1.357335 0.253615 7 1 0 1.398069 2.203585 0.383472 8 1 0 1.628069 0.130202 1.459184 9 1 0 -1.701597 -0.168904 -1.447424 10 1 0 -0.953297 -1.571751 1.290456 11 1 0 -1.400637 -2.201550 -0.377281 12 1 0 0.874532 1.524631 -1.276526 13 1 0 1.967954 -1.835365 0.400325 14 1 0 1.451498 -1.333021 -1.299985 15 1 0 -1.503567 1.338259 1.299460 16 1 0 -2.030490 1.837738 -0.380054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464517 2.5984488 1.8422372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1795434772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998435 0.001728 0.000042 -0.055900 Ang= 6.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723444. 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) = -231.537108820 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0043 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 0.016295160 0.051943299 -0.007495442 2 6 0.017135867 -0.066860574 0.033146115 3 6 0.013117006 0.037380427 0.005908030 4 6 -0.001945395 -0.035781982 -0.006457610 5 6 -0.014917486 0.063782925 -0.019416623 6 6 -0.008997914 -0.044453270 0.002546327 7 1 0.001178105 -0.013195313 0.013320270 8 1 -0.016097404 -0.003442248 -0.004364526 9 1 0.007743840 0.004302904 0.002756080 10 1 -0.004355468 -0.006218971 0.014530492 11 1 -0.002703436 0.009494294 -0.013309935 12 1 -0.004003566 0.006111277 -0.015581897 13 1 0.013901414 -0.011985593 -0.004719708 14 1 -0.010598230 0.006629231 0.008276872 15 1 0.007458381 -0.006003909 -0.011621709 16 1 -0.013210875 0.008297504 0.002483264 ------------------------------------------------------------------- Cartesian Forces: Max 0.066860574 RMS 0.021002341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031534269 RMS 0.009882362 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 --- 0.00474 0.01041 0.01059 0.02047 0.02081 Eigenvalues --- 0.02160 0.02308 0.02496 0.02510 0.02558 Eigenvalues --- 0.02888 0.03079 0.03441 0.03716 0.06577 Eigenvalues --- 0.06776 0.10057 0.10408 0.10626 0.11045 Eigenvalues --- 0.11606 0.11935 0.13040 0.13374 0.15309 Eigenvalues --- 0.15748 0.17260 0.21459 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.40621 0.42985 Eigenvalues --- 0.44103 0.456581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D12 D25 D30 1 0.24558 0.23420 0.23381 0.23264 0.23044 D26 D9 D22 D10 D15 1 0.22808 0.22278 0.22126 0.22048 0.21945 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03989 -0.03989 0.00746 0.02160 2 R2 -0.65442 0.65442 -0.01800 0.01041 3 R3 0.00172 -0.00172 0.00097 0.01059 4 R4 0.00143 -0.00143 0.00392 0.02047 5 R5 -0.03939 0.03939 -0.00615 0.02081 6 R6 0.00000 0.00000 -0.00048 0.00474 7 R7 0.65254 -0.65254 0.00311 0.02308 8 R8 -0.00172 0.00172 -0.00197 0.02496 9 R9 -0.00142 0.00142 -0.00114 0.02510 10 R10 -0.04030 0.04030 -0.00264 0.02558 11 R11 -0.00142 0.00142 -0.00458 0.02888 12 R12 -0.00172 0.00172 0.00232 0.03079 13 R13 0.03910 -0.03910 -0.00151 0.03441 14 R14 0.00000 0.00000 -0.00134 0.03716 15 R15 0.00143 -0.00143 -0.01881 0.06577 16 R16 0.00172 -0.00172 0.00680 0.06776 17 A1 0.08603 -0.08603 0.00388 0.10057 18 A2 0.00365 -0.00365 0.00191 0.10408 19 A3 0.00301 -0.00301 0.00522 0.10626 20 A4 -0.01920 0.01920 -0.00278 0.11045 21 A5 -0.00546 0.00546 0.00177 0.11606 22 A6 -0.01386 0.01386 0.00276 0.11935 23 A7 -0.00358 0.00358 -0.01535 0.13040 24 A8 0.00673 -0.00673 -0.00448 0.13374 25 A9 -0.00216 0.00216 0.00336 0.15309 26 A10 -0.08115 0.08115 0.00119 0.15748 27 A11 -0.00125 0.00125 0.00136 0.17260 28 A12 0.00437 -0.00437 0.02646 0.21459 29 A13 0.02025 -0.02025 0.00029 0.36029 30 A14 0.00302 -0.00302 -0.00713 0.36030 31 A15 0.01137 -0.01137 -0.00055 0.36030 32 A16 -0.08133 0.08133 -0.00674 0.36030 33 A17 0.00271 -0.00271 0.00057 0.36058 34 A18 0.01819 -0.01819 -0.00114 0.36058 35 A19 0.00643 -0.00643 -0.00005 0.36059 36 A20 0.00139 -0.00139 -0.00085 0.36059 37 A21 0.01035 -0.01035 -0.00009 0.36368 38 A22 -0.00303 0.00303 -0.00251 0.36368 39 A23 0.00093 -0.00093 -0.01097 0.40621 40 A24 0.00250 -0.00250 0.00539 0.42985 41 A25 0.08539 -0.08539 0.00191 0.44103 42 A26 -0.00415 0.00415 0.00332 0.45658 43 A27 -0.01840 0.01840 0.000001000.00000 44 A28 -0.00723 0.00723 0.000001000.00000 45 A29 0.00019 -0.00019 0.000001000.00000 46 A30 -0.01207 0.01207 0.000001000.00000 47 D1 0.07878 -0.07878 0.000001000.00000 48 D2 0.07520 -0.07520 0.000001000.00000 49 D3 0.05765 -0.05765 0.000001000.00000 50 D4 0.05406 -0.05406 0.000001000.00000 51 D5 -0.01408 0.01408 0.000001000.00000 52 D6 -0.01767 0.01767 0.000001000.00000 53 D7 0.00202 -0.00202 0.000001000.00000 54 D8 0.03693 -0.03693 0.000001000.00000 55 D9 0.08374 -0.08374 0.000001000.00000 56 D10 -0.07987 0.07987 0.000001000.00000 57 D11 -0.04496 0.04496 0.000001000.00000 58 D12 0.00185 -0.00185 0.000001000.00000 59 D13 -0.03868 0.03868 0.000001000.00000 60 D14 -0.00376 0.00376 0.000001000.00000 61 D15 0.04305 -0.04305 0.000001000.00000 62 D16 0.07204 -0.07204 0.000001000.00000 63 D17 0.04680 -0.04680 0.000001000.00000 64 D18 -0.01700 0.01700 0.000001000.00000 65 D19 0.07697 -0.07697 0.000001000.00000 66 D20 0.05173 -0.05173 0.000001000.00000 67 D21 -0.01207 0.01207 0.000001000.00000 68 D22 -0.00203 0.00203 0.000001000.00000 69 D23 0.03237 -0.03237 0.000001000.00000 70 D24 0.08028 -0.08028 0.000001000.00000 71 D25 -0.08102 0.08102 0.000001000.00000 72 D26 -0.04663 0.04663 0.000001000.00000 73 D27 0.00129 -0.00129 0.000001000.00000 74 D28 -0.03517 0.03517 0.000001000.00000 75 D29 -0.00077 0.00077 0.000001000.00000 76 D30 0.04714 -0.04714 0.000001000.00000 77 D31 -0.07140 0.07140 0.000001000.00000 78 D32 -0.07439 0.07439 0.000001000.00000 79 D33 0.01829 -0.01829 0.000001000.00000 80 D34 0.01530 -0.01530 0.000001000.00000 81 D35 -0.04777 0.04777 0.000001000.00000 82 D36 -0.05076 0.05076 0.000001000.00000 83 D37 -0.07772 0.07772 0.000001000.00000 84 D38 0.01365 -0.01365 0.000001000.00000 85 D39 -0.05786 0.05786 0.000001000.00000 86 D40 -0.07486 0.07486 0.000001000.00000 87 D41 0.01650 -0.01650 0.000001000.00000 88 D42 -0.05501 0.05501 0.000001000.00000 RFO step: Lambda0=2.392123953D-02 Lambda=-2.25193979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.03930099 RMS(Int)= 0.00424212 Iteration 2 RMS(Cart)= 0.00635406 RMS(Int)= 0.00013654 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00013648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67624 -0.02023 0.00000 0.00954 0.00962 2.68585 R2 6.88298 -0.02472 0.00000 -0.24119 -0.24127 6.64171 R3 2.04044 -0.00241 0.00000 0.00023 0.00023 2.04067 R4 2.04070 -0.01088 0.00000 -0.00094 -0.00094 2.03977 R5 2.63274 0.00570 0.00000 -0.01229 -0.01212 2.62062 R6 2.03507 -0.00358 0.00000 -0.00045 -0.00045 2.03462 R7 7.28609 -0.03153 0.00000 0.16693 0.16682 7.45292 R8 2.03934 -0.00098 0.00000 -0.00066 -0.00066 2.03868 R9 2.03981 -0.00962 0.00000 -0.00167 -0.00167 2.03814 R10 2.63268 -0.00363 0.00000 -0.01353 -0.01336 2.61933 R11 2.03981 -0.00884 0.00000 -0.00157 -0.00157 2.03825 R12 2.03936 -0.00078 0.00000 -0.00064 -0.00064 2.03872 R13 2.67594 -0.01448 0.00000 0.00991 0.00998 2.68592 R14 2.03507 -0.00353 0.00000 -0.00044 -0.00044 2.03463 R15 2.04072 -0.00987 0.00000 -0.00081 -0.00081 2.03991 R16 2.04043 -0.00144 0.00000 0.00035 0.00035 2.04079 A1 1.01992 -0.01123 0.00000 0.02240 0.02263 1.04255 A2 1.92134 0.01749 0.00000 0.00822 0.00829 1.92963 A3 2.26493 -0.01369 0.00000 -0.00487 -0.00512 2.25980 A4 2.23333 0.00883 0.00000 -0.00406 -0.00443 2.22890 A5 1.61880 -0.00107 0.00000 -0.00120 -0.00102 1.61779 A6 2.09074 -0.00388 0.00000 -0.00563 -0.00568 2.08505 A7 2.14237 0.02707 0.00000 0.00273 0.00288 2.14525 A8 2.07989 -0.01636 0.00000 -0.00087 -0.00096 2.07893 A9 2.02344 -0.00888 0.00000 -0.00124 -0.00129 2.02214 A10 0.98946 -0.00913 0.00000 -0.02865 -0.02830 0.96116 A11 1.91439 0.01658 0.00000 0.00679 0.00678 1.92117 A12 2.28352 -0.01388 0.00000 -0.00440 -0.00464 2.27888 A13 2.23609 0.00456 0.00000 0.00732 0.00718 2.24328 A14 1.74480 -0.00179 0.00000 -0.00040 -0.00051 1.74429 A15 2.05299 -0.00207 0.00000 0.00278 0.00278 2.05577 A16 0.96040 -0.01096 0.00000 -0.02959 -0.02922 0.93118 A17 1.77144 -0.00336 0.00000 -0.00114 -0.00122 1.77022 A18 2.28160 0.00405 0.00000 0.00622 0.00607 2.28767 A19 2.27379 -0.01357 0.00000 -0.00297 -0.00326 2.27052 A20 1.93900 0.01539 0.00000 0.00669 0.00666 1.94566 A21 2.02305 0.00009 0.00000 0.00347 0.00346 2.02651 A22 2.16299 0.02542 0.00000 0.00253 0.00273 2.16572 A23 2.04912 -0.01100 0.00000 -0.00112 -0.00120 2.04792 A24 2.05806 -0.01398 0.00000 -0.00153 -0.00164 2.05642 A25 1.02925 -0.00714 0.00000 0.02356 0.02378 1.05304 A26 1.72728 -0.00472 0.00000 -0.00254 -0.00233 1.72495 A27 2.26802 0.00537 0.00000 -0.00524 -0.00563 2.26239 A28 2.28251 -0.01408 0.00000 -0.00841 -0.00863 2.27388 A29 1.92014 0.01467 0.00000 0.00704 0.00713 1.92727 A30 2.03595 0.00009 0.00000 -0.00399 -0.00406 2.03189 D1 1.10372 -0.00330 0.00000 0.01970 0.01976 1.12347 D2 -1.73514 -0.00874 0.00000 0.01753 0.01751 -1.71762 D3 -3.03343 -0.00201 0.00000 0.01171 0.01191 -3.02152 D4 0.41090 -0.00745 0.00000 0.00953 0.00966 0.42056 D5 -0.01369 -0.00263 0.00000 -0.01102 -0.01095 -0.02464 D6 -2.85254 -0.00807 0.00000 -0.01319 -0.01320 -2.86574 D7 3.12937 -0.00064 0.00000 -0.00027 -0.00025 3.12912 D8 0.81529 0.01088 0.00000 0.01622 0.01618 0.83147 D9 -1.56580 0.01128 0.00000 0.03237 0.03235 -1.53346 D10 1.52665 -0.01136 0.00000 -0.03120 -0.03118 1.49548 D11 -0.78743 0.00016 0.00000 -0.01471 -0.01474 -0.80218 D12 3.11467 0.00056 0.00000 0.00144 0.00142 3.11608 D13 -0.77614 -0.01120 0.00000 -0.01844 -0.01837 -0.79451 D14 -3.09022 0.00032 0.00000 -0.00195 -0.00194 -3.09216 D15 0.81188 0.00072 0.00000 0.01420 0.01423 0.82610 D16 -1.06832 -0.00256 0.00000 0.02570 0.02566 -1.04266 D17 3.06244 0.00109 0.00000 0.02057 0.02046 3.08290 D18 0.20397 -0.00234 0.00000 -0.00246 -0.00237 0.20160 D19 1.77959 0.00125 0.00000 0.02784 0.02786 1.80745 D20 -0.37284 0.00490 0.00000 0.02271 0.02266 -0.35018 D21 3.05188 0.00147 0.00000 -0.00032 -0.00017 3.05171 D22 -3.13974 -0.00153 0.00000 -0.00189 -0.00190 3.14155 D23 -0.84431 -0.01241 0.00000 0.00549 0.00572 -0.83859 D24 1.59526 -0.01213 0.00000 0.01847 0.01854 1.61380 D25 -1.57215 0.01203 0.00000 -0.01953 -0.01962 -1.59177 D26 0.72328 0.00115 0.00000 -0.01216 -0.01200 0.71128 D27 -3.12034 0.00143 0.00000 0.00083 0.00082 -3.11951 D28 0.82637 0.01118 0.00000 -0.00722 -0.00745 0.81891 D29 3.12179 0.00030 0.00000 0.00016 0.00017 3.12197 D30 -0.72182 0.00058 0.00000 0.01314 0.01299 -0.70883 D31 1.07012 -0.00082 0.00000 -0.02718 -0.02719 1.04293 D32 -1.89487 -0.00211 0.00000 -0.02624 -0.02631 -1.92117 D33 -0.22316 0.00335 0.00000 0.00377 0.00367 -0.21949 D34 3.09504 0.00206 0.00000 0.00471 0.00456 3.09960 D35 -3.01917 -0.00457 0.00000 -0.02269 -0.02257 -3.04174 D36 0.29903 -0.00586 0.00000 -0.02174 -0.02169 0.27734 D37 -1.13115 0.00274 0.00000 -0.02030 -0.02033 -1.15148 D38 0.15725 -0.00006 0.00000 0.00832 0.00822 0.16547 D39 2.96453 0.00364 0.00000 -0.01128 -0.01147 2.95307 D40 1.83299 0.00434 0.00000 -0.02120 -0.02117 1.81182 D41 3.12140 0.00154 0.00000 0.00741 0.00737 3.12877 D42 -0.35450 0.00524 0.00000 -0.01218 -0.01231 -0.36682 Item Value Threshold Converged? Maximum Force 0.031534 0.000450 NO RMS Force 0.009882 0.000300 NO Maximum Displacement 0.136521 0.001800 NO RMS Displacement 0.043924 0.001200 NO Predicted change in Energy=-9.402064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759898 -0.208672 0.210300 2 6 0 -1.261612 0.436279 -0.954097 3 6 0 -0.482824 -0.212943 -1.900213 4 6 0 0.466765 0.204598 1.904837 5 6 0 1.216295 -0.435837 0.930523 6 6 0 1.701270 0.197430 -0.245891 7 1 0 -2.436567 0.442001 0.744036 8 1 0 -1.245241 1.512212 -0.990571 9 1 0 1.298466 -1.507455 0.994724 10 1 0 1.710561 1.240459 -0.523861 11 1 0 2.408714 -0.441430 -0.753478 12 1 0 -1.649261 -1.234603 0.527044 13 1 0 -0.269195 0.451350 -2.722976 14 1 0 -0.267785 -1.261606 -2.031784 15 1 0 0.279138 1.255675 2.057799 16 1 0 0.291206 -0.437524 2.753816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421292 0.000000 3 C 2.466820 1.386771 0.000000 4 C 2.828476 3.348801 3.943915 0.000000 5 C 3.070513 3.233018 3.309041 1.386088 0.000000 6 C 3.514642 3.055695 2.770461 2.479856 1.421329 7 H 1.079875 2.064996 3.352330 3.135786 3.761486 8 H 2.160650 1.076676 2.094012 3.608907 3.680307 9 H 3.414052 3.758990 3.637227 2.109776 1.076679 10 H 3.831848 3.108959 2.969455 2.918666 2.273654 11 H 4.284901 3.779142 3.119007 3.354871 2.063433 12 H 1.079399 2.266252 2.880268 2.906403 3.002039 13 H 3.355881 2.028312 1.078824 4.692460 4.042504 14 H 2.891715 2.243193 1.078539 4.264540 3.414623 15 H 3.116927 3.480925 4.289904 1.078593 2.238353 16 H 3.275496 4.113806 4.723298 1.078845 2.044551 6 7 8 9 10 6 C 0.000000 7 H 4.261627 0.000000 8 H 3.311363 2.360820 0.000000 9 H 2.146627 4.220627 4.419302 0.000000 10 H 1.079474 4.409509 3.004735 3.166537 0.000000 11 H 1.079938 5.147791 4.150219 2.329222 1.835454 12 H 3.724809 1.864923 3.164078 2.997043 4.303341 13 H 3.175399 4.088736 2.253735 4.485061 3.062391 14 H 3.032388 3.912936 3.119874 3.416627 3.528174 15 H 2.906772 3.124595 3.417909 3.131140 2.951977 16 H 3.374861 3.500504 4.492503 2.292101 3.946310 11 12 13 14 15 11 H 0.000000 12 H 4.328514 0.000000 13 H 3.441973 3.912755 0.000000 14 H 3.077402 2.908059 1.847150 0.000000 15 H 3.913890 3.501916 4.878875 4.833272 0.000000 16 H 4.096946 3.059291 5.576684 4.888103 1.830713 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 1.009779 1.432451 -0.263367 2 6 0 1.555824 0.289678 0.381595 3 6 0 1.708124 -0.933437 -0.253958 4 6 0 -1.727182 0.937071 0.250361 5 6 0 -1.534059 -0.283311 -0.377820 6 6 0 -0.970569 -1.424539 0.254837 7 1 0 1.093283 2.302179 0.371245 8 1 0 1.608021 0.269930 1.456824 9 1 0 -1.672948 -0.317569 -1.444954 10 1 0 -0.736379 -1.602380 1.293486 11 1 0 -1.093710 -2.299179 -0.366538 12 1 0 0.666766 1.548142 -1.280255 13 1 0 2.194240 -1.635395 0.405441 14 1 0 1.625099 -1.197427 -1.296389 15 1 0 -1.678332 1.195277 1.296452 16 1 0 -2.257547 1.628939 -0.385200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4302316 2.6020418 1.8579626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8121091081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998638 0.002006 -0.000124 -0.052136 Ang= 5.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723486. 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) = -231.538001168 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0042 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 0.012565214 0.052138567 -0.010622110 2 6 0.011499866 -0.064129578 0.040215115 3 6 0.016953518 0.034434458 0.007156899 4 6 -0.005316101 -0.032963689 -0.007048145 5 6 -0.009818670 0.060800815 -0.026425390 6 6 -0.005790127 -0.044565060 0.004153525 7 1 0.001633676 -0.012617228 0.011952827 8 1 -0.016138690 -0.003113189 -0.003325249 9 1 0.007861507 0.003928405 0.002134127 10 1 -0.003941078 -0.005898208 0.014239574 11 1 -0.002892318 0.009134929 -0.011756937 12 1 -0.004067563 0.005865480 -0.015166873 13 1 0.013397700 -0.011933244 -0.005046557 14 1 -0.010110710 0.006061530 0.007872003 15 1 0.006882332 -0.005526259 -0.011181089 16 1 -0.012718555 0.008382271 0.002848282 ------------------------------------------------------------------- Cartesian Forces: Max 0.064129578 RMS 0.020661779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034221450 RMS 0.009841331 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 --- 0.00475 0.01055 0.01093 0.02047 0.02078 Eigenvalues --- 0.02220 0.02230 0.02407 0.02614 0.02634 Eigenvalues --- 0.02877 0.03050 0.03458 0.03749 0.06571 Eigenvalues --- 0.06760 0.09845 0.10397 0.10773 0.11098 Eigenvalues --- 0.11572 0.11975 0.13078 0.13373 0.15324 Eigenvalues --- 0.15748 0.17294 0.21405 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36059 Eigenvalues --- 0.36060 0.36368 0.36369 0.40484 0.43039 Eigenvalues --- 0.44106 0.456581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D25 D30 D26 1 0.25110 0.23933 0.23773 0.23530 0.23280 D12 D22 D28 D23 D9 1 0.22822 0.22596 0.22193 0.22103 0.21718 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03899 -0.03899 0.01479 0.02230 2 R2 -0.65323 0.65323 -0.00116 0.01055 3 R3 0.00172 -0.00172 -0.01702 0.01093 4 R4 0.00146 -0.00146 0.00395 0.02047 5 R5 -0.03942 0.03942 -0.00585 0.02078 6 R6 0.00001 -0.00001 0.00308 0.02220 7 R7 0.65201 -0.65201 -0.00056 0.00475 8 R8 -0.00171 0.00171 -0.00194 0.02407 9 R9 -0.00139 0.00139 0.00053 0.02614 10 R10 -0.04038 0.04038 -0.00313 0.02634 11 R11 -0.00139 0.00139 -0.00394 0.02877 12 R12 -0.00171 0.00171 0.00256 0.03050 13 R13 0.03813 -0.03813 -0.00164 0.03458 14 R14 0.00001 -0.00001 -0.00127 0.03749 15 R15 0.00146 -0.00146 -0.01731 0.06571 16 R16 0.00172 -0.00172 0.00835 0.06760 17 A1 0.08866 -0.08866 0.00401 0.09845 18 A2 0.00442 -0.00442 0.00204 0.10397 19 A3 0.00133 -0.00133 0.00489 0.10773 20 A4 -0.01983 0.01983 -0.00327 0.11098 21 A5 -0.00308 0.00308 0.00116 0.11572 22 A6 -0.01508 0.01508 0.00080 0.11975 23 A7 -0.00677 0.00677 -0.01562 0.13078 24 A8 0.00824 -0.00824 -0.00290 0.13373 25 A9 0.00056 -0.00056 0.00358 0.15324 26 A10 -0.07870 0.07870 0.00142 0.15748 27 A11 -0.00048 0.00048 0.00161 0.17294 28 A12 0.00239 -0.00239 0.02517 0.21405 29 A13 0.02126 -0.02126 0.00042 0.36029 30 A14 0.00237 -0.00237 -0.00028 0.36030 31 A15 0.01062 -0.01062 0.00019 0.36030 32 A16 -0.07846 0.07846 -0.00935 0.36033 33 A17 0.00174 -0.00174 -0.00091 0.36058 34 A18 0.01870 -0.01870 -0.00039 0.36058 35 A19 0.00427 -0.00427 -0.00020 0.36059 36 A20 0.00180 -0.00180 -0.00057 0.36060 37 A21 0.00993 -0.00993 -0.00011 0.36368 38 A22 -0.00645 0.00645 -0.00233 0.36369 39 A23 0.00302 -0.00302 -0.01226 0.40484 40 A24 0.00425 -0.00425 0.00976 0.43039 41 A25 0.08799 -0.08799 0.00223 0.44106 42 A26 -0.00294 0.00294 0.00325 0.45658 43 A27 -0.01956 0.01956 0.000001000.00000 44 A28 -0.00924 0.00924 0.000001000.00000 45 A29 0.00078 -0.00078 0.000001000.00000 46 A30 -0.01293 0.01293 0.000001000.00000 47 D1 0.08287 -0.08287 0.000001000.00000 48 D2 0.07459 -0.07459 0.000001000.00000 49 D3 0.06432 -0.06432 0.000001000.00000 50 D4 0.05604 -0.05604 0.000001000.00000 51 D5 -0.01406 0.01406 0.000001000.00000 52 D6 -0.02234 0.02234 0.000001000.00000 53 D7 0.00233 -0.00233 0.000001000.00000 54 D8 0.03774 -0.03774 0.000001000.00000 55 D9 0.08421 -0.08421 0.000001000.00000 56 D10 -0.07979 0.07979 0.000001000.00000 57 D11 -0.04437 0.04437 0.000001000.00000 58 D12 0.00209 -0.00209 0.000001000.00000 59 D13 -0.03975 0.03975 0.000001000.00000 60 D14 -0.00433 0.00433 0.000001000.00000 61 D15 0.04214 -0.04214 0.000001000.00000 62 D16 0.06923 -0.06923 0.000001000.00000 63 D17 0.04100 -0.04100 0.000001000.00000 64 D18 -0.01902 0.01902 0.000001000.00000 65 D19 0.07854 -0.07854 0.000001000.00000 66 D20 0.05032 -0.05032 0.000001000.00000 67 D21 -0.00970 0.00970 0.000001000.00000 68 D22 -0.00209 0.00209 0.000001000.00000 69 D23 0.03322 -0.03322 0.000001000.00000 70 D24 0.08072 -0.08072 0.000001000.00000 71 D25 -0.08182 0.08182 0.000001000.00000 72 D26 -0.04651 0.04651 0.000001000.00000 73 D27 0.00099 -0.00099 0.000001000.00000 74 D28 -0.03579 0.03579 0.000001000.00000 75 D29 -0.00049 0.00049 0.000001000.00000 76 D30 0.04702 -0.04702 0.000001000.00000 77 D31 -0.06889 0.06889 0.000001000.00000 78 D32 -0.07486 0.07486 0.000001000.00000 79 D33 0.02058 -0.02058 0.000001000.00000 80 D34 0.01461 -0.01461 0.000001000.00000 81 D35 -0.04249 0.04249 0.000001000.00000 82 D36 -0.04846 0.04846 0.000001000.00000 83 D37 -0.08138 0.08138 0.000001000.00000 84 D38 0.01161 -0.01161 0.000001000.00000 85 D39 -0.06355 0.06355 0.000001000.00000 86 D40 -0.07550 0.07550 0.000001000.00000 87 D41 0.01749 -0.01749 0.000001000.00000 88 D42 -0.05767 0.05767 0.000001000.00000 RFO step: Lambda0=2.967516776D-02 Lambda=-2.12475690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.03737561 RMS(Int)= 0.00569821 Iteration 2 RMS(Cart)= 0.00862630 RMS(Int)= 0.00015191 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00015172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68585 -0.02535 0.00000 0.00638 0.00639 2.69224 R2 6.64171 -0.01982 0.00000 -0.25548 -0.25550 6.38621 R3 2.04067 -0.00272 0.00000 -0.00004 -0.00004 2.04063 R4 2.03977 -0.01044 0.00000 -0.00160 -0.00160 2.03817 R5 2.62062 0.01096 0.00000 -0.01111 -0.01093 2.60969 R6 2.03462 -0.00324 0.00000 -0.00061 -0.00061 2.03401 R7 7.45292 -0.03422 0.00000 0.14319 0.14308 7.59600 R8 2.03868 -0.00085 0.00000 -0.00072 -0.00072 2.03796 R9 2.03814 -0.00887 0.00000 -0.00216 -0.00216 2.03598 R10 2.61933 0.00191 0.00000 -0.01289 -0.01271 2.60662 R11 2.03825 -0.00817 0.00000 -0.00202 -0.00202 2.03622 R12 2.03872 -0.00068 0.00000 -0.00069 -0.00069 2.03803 R13 2.68592 -0.01831 0.00000 0.00739 0.00740 2.69332 R14 2.03463 -0.00318 0.00000 -0.00060 -0.00060 2.03403 R15 2.03991 -0.00940 0.00000 -0.00139 -0.00139 2.03852 R16 2.04079 -0.00177 0.00000 0.00015 0.00015 2.04093 A1 1.04255 -0.01107 0.00000 0.02005 0.02022 1.06277 A2 1.92963 0.01668 0.00000 0.01207 0.01214 1.94177 A3 2.25980 -0.01328 0.00000 -0.00858 -0.00885 2.25095 A4 2.22890 0.00945 0.00000 -0.00251 -0.00293 2.22597 A5 1.61779 -0.00164 0.00000 -0.00009 0.00020 1.61799 A6 2.08505 -0.00347 0.00000 -0.00649 -0.00655 2.07850 A7 2.14525 0.02527 0.00000 0.00340 0.00353 2.14878 A8 2.07893 -0.01561 0.00000 -0.00198 -0.00208 2.07686 A9 2.02214 -0.00793 0.00000 -0.00032 -0.00035 2.02180 A10 0.96116 -0.00833 0.00000 -0.02859 -0.02826 0.93289 A11 1.92117 0.01588 0.00000 0.01052 0.01050 1.93167 A12 2.27888 -0.01338 0.00000 -0.00801 -0.00823 2.27066 A13 2.24328 0.00393 0.00000 0.00816 0.00812 2.25139 A14 1.74429 -0.00144 0.00000 -0.00138 -0.00157 1.74272 A15 2.05577 -0.00207 0.00000 0.00207 0.00207 2.05784 A16 0.93118 -0.01080 0.00000 -0.03043 -0.03008 0.90110 A17 1.77022 -0.00288 0.00000 -0.00262 -0.00276 1.76746 A18 2.28767 0.00362 0.00000 0.00678 0.00672 2.29439 A19 2.27052 -0.01334 0.00000 -0.00621 -0.00652 2.26400 A20 1.94566 0.01505 0.00000 0.00982 0.00978 1.95544 A21 2.02651 -0.00005 0.00000 0.00341 0.00340 2.02991 A22 2.16572 0.02391 0.00000 0.00304 0.00327 2.16900 A23 2.04792 -0.01008 0.00000 -0.00095 -0.00103 2.04689 A24 2.05642 -0.01340 0.00000 -0.00219 -0.00233 2.05409 A25 1.05304 -0.00659 0.00000 0.02239 0.02255 1.07559 A26 1.72495 -0.00517 0.00000 -0.00280 -0.00248 1.72248 A27 2.26239 0.00592 0.00000 -0.00467 -0.00512 2.25727 A28 2.27388 -0.01347 0.00000 -0.01234 -0.01256 2.26132 A29 1.92727 0.01379 0.00000 0.01075 0.01086 1.93813 A30 2.03189 0.00031 0.00000 -0.00424 -0.00434 2.02756 D1 1.12347 -0.00496 0.00000 0.01721 0.01729 1.14076 D2 -1.71762 -0.01023 0.00000 0.01291 0.01293 -1.70470 D3 -3.02152 -0.00236 0.00000 0.01029 0.01050 -3.01102 D4 0.42056 -0.00763 0.00000 0.00599 0.00614 0.42670 D5 -0.02464 -0.00277 0.00000 -0.01469 -0.01458 -0.03922 D6 -2.86574 -0.00805 0.00000 -0.01899 -0.01894 -2.88468 D7 3.12912 -0.00068 0.00000 -0.00087 -0.00083 3.12829 D8 0.83147 0.01014 0.00000 0.01874 0.01876 0.85023 D9 -1.53346 0.01024 0.00000 0.03459 0.03459 -1.49887 D10 1.49548 -0.01035 0.00000 -0.03359 -0.03358 1.46190 D11 -0.80218 0.00047 0.00000 -0.01397 -0.01398 -0.81616 D12 3.11608 0.00057 0.00000 0.00187 0.00184 3.11793 D13 -0.79451 -0.01050 0.00000 -0.02214 -0.02210 -0.81661 D14 -3.09216 0.00032 0.00000 -0.00252 -0.00250 -3.09466 D15 0.82610 0.00043 0.00000 0.01332 0.01332 0.83942 D16 -1.04266 -0.00407 0.00000 0.02575 0.02576 -1.01690 D17 3.08290 0.00039 0.00000 0.02133 0.02127 3.10417 D18 0.20160 -0.00223 0.00000 -0.00093 -0.00079 0.20081 D19 1.80745 -0.00042 0.00000 0.02963 0.02969 1.83714 D20 -0.35018 0.00404 0.00000 0.02521 0.02520 -0.32497 D21 3.05171 0.00142 0.00000 0.00295 0.00314 3.05485 D22 3.14155 -0.00156 0.00000 -0.00295 -0.00299 3.13856 D23 -0.83859 -0.01236 0.00000 0.00314 0.00344 -0.83514 D24 1.61380 -0.01215 0.00000 0.01475 0.01486 1.62867 D25 -1.59177 0.01213 0.00000 -0.01657 -0.01672 -1.60849 D26 0.71128 0.00133 0.00000 -0.01048 -0.01029 0.70100 D27 -3.11951 0.00155 0.00000 0.00113 0.00113 -3.11838 D28 0.81891 0.01109 0.00000 -0.00553 -0.00584 0.81307 D29 3.12197 0.00029 0.00000 0.00056 0.00059 3.12256 D30 -0.70883 0.00050 0.00000 0.01217 0.01201 -0.69682 D31 1.04293 0.00048 0.00000 -0.02868 -0.02877 1.01416 D32 -1.92117 -0.00081 0.00000 -0.02778 -0.02790 -1.94907 D33 -0.21949 0.00342 0.00000 0.00327 0.00311 -0.21637 D34 3.09960 0.00213 0.00000 0.00418 0.00398 3.10358 D35 -3.04174 -0.00397 0.00000 -0.02481 -0.02476 -3.06650 D36 0.27734 -0.00526 0.00000 -0.02391 -0.02389 0.25346 D37 -1.15148 0.00400 0.00000 -0.01868 -0.01872 -1.17020 D38 0.16547 0.00018 0.00000 0.00990 0.00975 0.17522 D39 2.95307 0.00355 0.00000 -0.00991 -0.01011 2.94296 D40 1.81182 0.00563 0.00000 -0.01947 -0.01947 1.79236 D41 3.12877 0.00182 0.00000 0.00911 0.00900 3.13777 D42 -0.36682 0.00519 0.00000 -0.01070 -0.01086 -0.37767 Item Value Threshold Converged? Maximum Force 0.034221 0.000450 NO RMS Force 0.009841 0.000300 NO Maximum Displacement 0.147591 0.001800 NO RMS Displacement 0.044149 0.001200 NO Predicted change in Energy=-7.504822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692917 -0.204425 0.210137 2 6 0 -1.227186 0.435671 -0.974375 3 6 0 -0.480529 -0.212466 -1.938507 4 6 0 0.469345 0.205467 1.944853 5 6 0 1.182714 -0.434804 0.952985 6 6 0 1.632071 0.192780 -0.245154 7 1 0 -2.362362 0.436638 0.764187 8 1 0 -1.214999 1.511153 -1.015936 9 1 0 1.265274 -1.506036 1.017836 10 1 0 1.636155 1.237548 -0.513701 11 1 0 2.330612 -0.437944 -0.774929 12 1 0 -1.580077 -1.232958 0.514546 13 1 0 -0.268431 0.448380 -2.763938 14 1 0 -0.273860 -1.262032 -2.066894 15 1 0 0.289003 1.257311 2.093696 16 1 0 0.295220 -0.434350 2.795403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.467108 1.380988 0.000000 4 C 2.802254 3.384243 4.019628 0.000000 5 C 2.978952 3.206254 3.343133 1.379364 0.000000 6 C 3.379439 2.960761 2.737653 2.479560 1.425244 7 H 1.079857 2.076348 3.356663 3.076682 3.655492 8 H 2.162145 1.076353 2.088407 3.648027 3.662298 9 H 3.331285 3.735168 3.668939 2.102881 1.076364 10 H 3.699453 3.008977 2.934784 2.910519 2.270140 11 H 4.148937 3.668911 3.050782 3.357902 2.074456 12 H 1.078554 2.264010 2.875392 2.883570 2.909003 13 H 3.361612 2.030249 1.078443 4.772424 4.086730 14 H 2.883943 2.232627 1.077397 4.335899 3.453345 15 H 3.100399 3.519514 4.360170 1.077522 2.227823 16 H 3.269428 4.157629 4.802179 1.078481 2.045031 6 7 8 9 10 6 C 0.000000 7 H 4.127194 0.000000 8 H 3.230792 2.374839 0.000000 9 H 2.148408 4.122870 4.403568 0.000000 10 H 1.078737 4.273475 2.907951 3.163923 0.000000 11 H 1.080016 5.015753 4.053199 2.343026 1.832425 12 H 3.595520 1.860603 3.163195 2.902394 4.183878 13 H 3.165678 4.102725 2.254105 4.524799 3.051852 14 H 3.011277 3.906704 3.111399 3.456014 3.508342 15 H 2.899531 3.077471 3.463563 3.121966 2.934916 16 H 3.380155 3.456472 4.537846 2.291127 3.942527 11 12 13 14 15 11 H 0.000000 12 H 4.193839 0.000000 13 H 3.390687 3.910981 0.000000 14 H 3.021850 2.893248 1.846999 0.000000 15 H 3.907822 3.491220 4.955978 4.896368 0.000000 16 H 4.109757 3.058892 5.657136 4.964962 1.831434 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 0.828566 1.467568 -0.265431 2 6 0 1.517195 0.399802 0.379054 3 6 0 1.819484 -0.791739 -0.250216 4 6 0 -1.841834 0.790697 0.247831 5 6 0 -1.497153 -0.390695 -0.375188 6 6 0 -0.788213 -1.453860 0.256004 7 1 0 0.807668 2.351013 0.355197 8 1 0 1.577911 0.391430 1.453661 9 1 0 -1.633165 -0.443972 -1.441594 10 1 0 -0.542125 -1.592783 1.297069 11 1 0 -0.803839 -2.345735 -0.352886 12 1 0 0.484218 1.534957 -1.285314 13 1 0 2.373732 -1.440674 0.409127 14 1 0 1.764277 -1.059707 -1.292295 15 1 0 -1.818695 1.049959 1.293442 16 1 0 -2.438256 1.424875 -0.388739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680414 2.6041081 1.8815107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7821806038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998939 0.002385 -0.000117 -0.046001 Ang= 5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723474. 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) = -231.538631299 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0040 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 0.007602769 0.051421718 -0.013307499 2 6 0.005699610 -0.060078155 0.046665815 3 6 0.020671101 0.031099871 0.008487324 4 6 -0.008318231 -0.029811249 -0.007603459 5 6 -0.005054233 0.056463403 -0.032564190 6 6 -0.001493661 -0.043763848 0.004833945 7 1 0.001850936 -0.011884385 0.010211347 8 1 -0.015818814 -0.002707460 -0.002438335 9 1 0.007789084 0.003425386 0.001593526 10 1 -0.003419238 -0.005394039 0.013627325 11 1 -0.002765085 0.008709945 -0.009768294 12 1 -0.004090370 0.005429050 -0.014409301 13 1 0.012513095 -0.011671001 -0.005118292 14 1 -0.009488986 0.005292112 0.007280156 15 1 0.006171145 -0.004871716 -0.010527697 16 1 -0.011849121 0.008340370 0.003037629 ------------------------------------------------------------------- Cartesian Forces: Max 0.060078155 RMS 0.020168239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036436175 RMS 0.009757772 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00477 0.01049 0.01270 0.02047 0.02074 Eigenvalues --- 0.02138 0.02325 0.02372 0.02684 0.02735 Eigenvalues --- 0.02852 0.03000 0.03490 0.03801 0.06562 Eigenvalues --- 0.06752 0.09638 0.10372 0.10891 0.11168 Eigenvalues --- 0.11526 0.11993 0.13157 0.13424 0.15349 Eigenvalues --- 0.15751 0.17343 0.21334 0.36029 0.36030 Eigenvalues --- 0.36030 0.36035 0.36058 0.36058 0.36059 Eigenvalues --- 0.36061 0.36368 0.36369 0.40303 0.43094 Eigenvalues --- 0.44118 0.456591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D25 D30 D26 1 0.25666 0.24440 0.24256 0.24024 0.23742 D22 D28 D23 D12 D29 1 0.23030 0.22614 0.22516 0.22264 0.22100 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03806 0.03806 -0.02274 0.02372 2 R2 -0.64964 -0.64964 -0.00051 0.01049 3 R3 0.00175 0.00175 -0.01520 0.01270 4 R4 0.00156 0.00156 0.00418 0.02047 5 R5 -0.03922 -0.03922 -0.00542 0.02074 6 R6 0.00004 0.00004 0.00339 0.02138 7 R7 0.65261 0.65261 -0.00202 0.02325 8 R8 -0.00170 -0.00170 -0.00062 0.00477 9 R9 -0.00130 -0.00130 -0.00313 0.02684 10 R10 -0.04024 -0.04024 -0.00181 0.02735 11 R11 -0.00131 -0.00131 -0.00298 0.02852 12 R12 -0.00170 -0.00170 0.00256 0.03000 13 R13 0.03703 0.03703 -0.00153 0.03490 14 R14 0.00004 0.00004 0.00130 0.03801 15 R15 0.00155 0.00155 -0.01427 0.06562 16 R16 0.00173 0.00173 0.01087 0.06752 17 A1 0.09156 0.09156 0.00395 0.09638 18 A2 0.00465 0.00465 0.00225 0.10372 19 A3 -0.00026 -0.00026 0.00423 0.10891 20 A4 -0.02112 -0.02112 -0.00380 0.11168 21 A5 -0.00019 -0.00019 0.00075 0.11526 22 A6 -0.01624 -0.01624 -0.00117 0.11993 23 A7 -0.00984 -0.00984 -0.01536 0.13157 24 A8 0.00953 0.00953 -0.00087 0.13424 25 A9 0.00332 0.00332 0.00364 0.15349 26 A10 -0.07614 -0.07614 0.00150 0.15751 27 A11 0.00002 0.00002 0.00204 0.17343 28 A12 0.00078 0.00078 0.02335 0.21334 29 A13 0.02266 0.02266 0.00056 0.36029 30 A14 0.00132 0.00132 -0.00006 0.36030 31 A15 0.00998 0.00998 0.00025 0.36030 32 A16 -0.07542 -0.07542 -0.00855 0.36035 33 A17 0.00045 0.00045 -0.00117 0.36058 34 A18 0.01962 0.01962 -0.00016 0.36058 35 A19 0.00231 0.00231 -0.00038 0.36059 36 A20 0.00200 0.00200 -0.00008 0.36061 37 A21 0.00954 0.00954 -0.00012 0.36368 38 A22 -0.00960 -0.00960 -0.00206 0.36369 39 A23 0.00504 0.00504 -0.01315 0.40303 40 A24 0.00579 0.00579 0.01379 0.43094 41 A25 0.09077 0.09077 0.00277 0.44118 42 A26 -0.00107 -0.00107 0.00320 0.45659 43 A27 -0.02134 -0.02134 0.000001000.00000 44 A28 -0.01095 -0.01095 0.000001000.00000 45 A29 0.00093 0.00093 0.000001000.00000 46 A30 -0.01383 -0.01383 0.000001000.00000 47 D1 0.08754 0.08754 0.000001000.00000 48 D2 0.07469 0.07469 0.000001000.00000 49 D3 0.07138 0.07138 0.000001000.00000 50 D4 0.05853 0.05853 0.000001000.00000 51 D5 -0.01352 -0.01352 0.000001000.00000 52 D6 -0.02636 -0.02636 0.000001000.00000 53 D7 0.00276 0.00276 0.000001000.00000 54 D8 0.03855 0.03855 0.000001000.00000 55 D9 0.08457 0.08457 0.000001000.00000 56 D10 -0.07958 -0.07958 0.000001000.00000 57 D11 -0.04378 -0.04378 0.000001000.00000 58 D12 0.00224 0.00224 0.000001000.00000 59 D13 -0.04061 -0.04061 0.000001000.00000 60 D14 -0.00481 -0.00481 0.000001000.00000 61 D15 0.04121 0.04121 0.000001000.00000 62 D16 0.06682 0.06682 0.000001000.00000 63 D17 0.03533 0.03533 0.000001000.00000 64 D18 -0.02092 -0.02092 0.000001000.00000 65 D19 0.08036 0.08036 0.000001000.00000 66 D20 0.04887 0.04887 0.000001000.00000 67 D21 -0.00738 -0.00738 0.000001000.00000 68 D22 -0.00213 -0.00213 0.000001000.00000 69 D23 0.03464 0.03464 0.000001000.00000 70 D24 0.08172 0.08172 0.000001000.00000 71 D25 -0.08319 -0.08319 0.000001000.00000 72 D26 -0.04641 -0.04641 0.000001000.00000 73 D27 0.00066 0.00066 0.000001000.00000 74 D28 -0.03697 -0.03697 0.000001000.00000 75 D29 -0.00019 -0.00019 0.000001000.00000 76 D30 0.04688 0.04688 0.000001000.00000 77 D31 -0.06677 -0.06677 0.000001000.00000 78 D32 -0.07571 -0.07571 0.000001000.00000 79 D33 0.02267 0.02267 0.000001000.00000 80 D34 0.01373 0.01373 0.000001000.00000 81 D35 -0.03719 -0.03719 0.000001000.00000 82 D36 -0.04613 -0.04613 0.000001000.00000 83 D37 -0.08551 -0.08551 0.000001000.00000 84 D38 0.00920 0.00920 0.000001000.00000 85 D39 -0.06962 -0.06962 0.000001000.00000 86 D40 -0.07662 -0.07662 0.000001000.00000 87 D41 0.01810 0.01810 0.000001000.00000 88 D42 -0.06073 -0.06073 0.000001000.00000 RFO step: Lambda0=3.750678017D-02 Lambda=-1.89132872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.03656397 RMS(Int)= 0.00605453 Iteration 2 RMS(Cart)= 0.00917222 RMS(Int)= 0.00017344 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00017321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69224 -0.03004 0.00000 0.00372 0.00370 2.69594 R2 6.38621 -0.01345 0.00000 -0.25906 -0.25901 6.12720 R3 2.04063 -0.00296 0.00000 -0.00022 -0.00022 2.04041 R4 2.03817 -0.00967 0.00000 -0.00178 -0.00178 2.03639 R5 2.60969 0.01584 0.00000 -0.00970 -0.00949 2.60020 R6 2.03401 -0.00279 0.00000 -0.00060 -0.00060 2.03341 R7 7.59600 -0.03644 0.00000 0.13601 0.13585 7.73185 R8 2.03796 -0.00077 0.00000 -0.00077 -0.00077 2.03719 R9 2.03598 -0.00784 0.00000 -0.00222 -0.00222 2.03377 R10 2.60662 0.00712 0.00000 -0.01180 -0.01159 2.59503 R11 2.03622 -0.00724 0.00000 -0.00208 -0.00208 2.03414 R12 2.03803 -0.00064 0.00000 -0.00073 -0.00073 2.03730 R13 2.69332 -0.02129 0.00000 0.00549 0.00547 2.69879 R14 2.03403 -0.00272 0.00000 -0.00058 -0.00058 2.03345 R15 2.03852 -0.00863 0.00000 -0.00154 -0.00154 2.03698 R16 2.04093 -0.00208 0.00000 -0.00002 -0.00002 2.04092 A1 1.06277 -0.01081 0.00000 0.01961 0.01980 1.08256 A2 1.94177 0.01559 0.00000 0.01377 0.01379 1.95556 A3 2.25095 -0.01260 0.00000 -0.01068 -0.01098 2.23997 A4 2.22597 0.01014 0.00000 -0.00119 -0.00167 2.22430 A5 1.61799 -0.00223 0.00000 0.00103 0.00138 1.61937 A6 2.07850 -0.00307 0.00000 -0.00709 -0.00716 2.07134 A7 2.14878 0.02280 0.00000 0.00279 0.00293 2.15171 A8 2.07686 -0.01436 0.00000 -0.00207 -0.00220 2.07466 A9 2.02180 -0.00687 0.00000 0.00085 0.00084 2.02264 A10 0.93289 -0.00705 0.00000 -0.02739 -0.02710 0.90580 A11 1.93167 0.01468 0.00000 0.01193 0.01193 1.94360 A12 2.27066 -0.01254 0.00000 -0.00981 -0.01000 2.26065 A13 2.25139 0.00325 0.00000 0.00897 0.00899 2.26039 A14 1.74272 -0.00123 0.00000 -0.00220 -0.00244 1.74029 A15 2.05784 -0.00193 0.00000 0.00170 0.00171 2.05955 A16 0.90110 -0.01038 0.00000 -0.03037 -0.03003 0.87107 A17 1.76746 -0.00248 0.00000 -0.00378 -0.00396 1.76350 A18 2.29439 0.00323 0.00000 0.00757 0.00756 2.30195 A19 2.26400 -0.01284 0.00000 -0.00786 -0.00819 2.25581 A20 1.95544 0.01439 0.00000 0.01090 0.01089 1.96632 A21 2.02991 -0.00015 0.00000 0.00341 0.00341 2.03332 A22 2.16900 0.02182 0.00000 0.00251 0.00281 2.17180 A23 2.04689 -0.00900 0.00000 -0.00035 -0.00046 2.04643 A24 2.05409 -0.01240 0.00000 -0.00212 -0.00230 2.05179 A25 1.07559 -0.00584 0.00000 0.02304 0.02321 1.09879 A26 1.72248 -0.00561 0.00000 -0.00257 -0.00217 1.72031 A27 2.25727 0.00655 0.00000 -0.00393 -0.00444 2.25283 A28 2.26132 -0.01259 0.00000 -0.01464 -0.01487 2.24645 A29 1.93813 0.01258 0.00000 0.01226 0.01234 1.95048 A30 2.02756 0.00050 0.00000 -0.00465 -0.00475 2.02281 D1 1.14076 -0.00663 0.00000 0.01639 0.01651 1.15728 D2 -1.70470 -0.01160 0.00000 0.00993 0.01000 -1.69470 D3 -3.01102 -0.00260 0.00000 0.01148 0.01172 -2.99930 D4 0.42670 -0.00756 0.00000 0.00502 0.00520 0.43191 D5 -0.03922 -0.00295 0.00000 -0.01689 -0.01675 -0.05597 D6 -2.88468 -0.00791 0.00000 -0.02335 -0.02327 -2.90795 D7 3.12829 -0.00072 0.00000 -0.00134 -0.00128 3.12701 D8 0.85023 0.00919 0.00000 0.02024 0.02029 0.87052 D9 -1.49887 0.00897 0.00000 0.03528 0.03530 -1.46357 D10 1.46190 -0.00909 0.00000 -0.03463 -0.03463 1.42727 D11 -0.81616 0.00081 0.00000 -0.01304 -0.01306 -0.82921 D12 3.11793 0.00059 0.00000 0.00199 0.00195 3.11988 D13 -0.81661 -0.00960 0.00000 -0.02455 -0.02453 -0.84113 D14 -3.09466 0.00031 0.00000 -0.00297 -0.00295 -3.09762 D15 0.83942 0.00009 0.00000 0.01206 0.01206 0.85148 D16 -1.01690 -0.00543 0.00000 0.02505 0.02513 -0.99177 D17 3.10417 -0.00040 0.00000 0.02032 0.02031 3.12448 D18 0.20081 -0.00199 0.00000 0.00002 0.00019 0.20100 D19 1.83714 -0.00199 0.00000 0.03085 0.03098 1.86812 D20 -0.32497 0.00304 0.00000 0.02612 0.02615 -0.29882 D21 3.05485 0.00145 0.00000 0.00582 0.00604 3.06089 D22 3.13856 -0.00160 0.00000 -0.00409 -0.00415 3.13441 D23 -0.83514 -0.01208 0.00000 0.00234 0.00269 -0.83246 D24 1.62867 -0.01192 0.00000 0.01343 0.01357 1.64224 D25 -1.60849 0.01201 0.00000 -0.01601 -0.01621 -1.62470 D26 0.70100 0.00153 0.00000 -0.00958 -0.00938 0.69162 D27 -3.11838 0.00169 0.00000 0.00151 0.00151 -3.11687 D28 0.81307 0.01075 0.00000 -0.00552 -0.00588 0.80719 D29 3.12256 0.00027 0.00000 0.00091 0.00096 3.12351 D30 -0.69682 0.00043 0.00000 0.01200 0.01185 -0.68498 D31 1.01416 0.00163 0.00000 -0.02929 -0.02946 0.98470 D32 -1.94907 0.00033 0.00000 -0.02935 -0.02954 -1.97861 D33 -0.21637 0.00341 0.00000 0.00358 0.00337 -0.21300 D34 3.10358 0.00211 0.00000 0.00352 0.00330 3.10688 D35 -3.06650 -0.00329 0.00000 -0.02472 -0.02471 -3.09121 D36 0.25346 -0.00459 0.00000 -0.02479 -0.02479 0.22867 D37 -1.17020 0.00517 0.00000 -0.01898 -0.01903 -1.18923 D38 0.17522 0.00048 0.00000 0.01044 0.01027 0.18549 D39 2.94296 0.00319 0.00000 -0.01194 -0.01216 2.93080 D40 1.79236 0.00681 0.00000 -0.01875 -0.01878 1.77358 D41 3.13777 0.00212 0.00000 0.01068 0.01052 -3.13489 D42 -0.37767 0.00483 0.00000 -0.01171 -0.01190 -0.38958 Item Value Threshold Converged? Maximum Force 0.036436 0.000450 NO RMS Force 0.009758 0.000300 NO Maximum Displacement 0.150215 0.001800 NO RMS Displacement 0.043791 0.001200 NO Predicted change in Energy= 1.278597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625724 -0.199695 0.208447 2 6 0 -1.192574 0.435669 -0.993207 3 6 0 -0.477473 -0.211890 -1.974316 4 6 0 0.473193 0.206620 1.983159 5 6 0 1.149240 -0.434260 0.974201 6 6 0 1.561559 0.187476 -0.243588 7 1 0 -2.288418 0.429617 0.783463 8 1 0 -1.186431 1.510695 -1.039373 9 1 0 1.232378 -1.505113 1.039476 10 1 0 1.561389 1.234544 -0.499651 11 1 0 2.251122 -0.433233 -0.796432 12 1 0 -1.512637 -1.231728 0.497176 13 1 0 -0.265977 0.443701 -2.803552 14 1 0 -0.280963 -1.262759 -2.098080 15 1 0 0.301482 1.259587 2.126183 16 1 0 0.299866 -0.429295 2.836302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426632 0.000000 3 C 2.466391 1.375964 0.000000 4 C 2.778514 3.418478 4.091518 0.000000 5 C 2.888222 3.179868 3.374818 1.373230 0.000000 6 C 3.242377 2.865096 2.704175 2.478569 1.428136 7 H 1.079740 2.087454 3.361012 3.019188 3.549670 8 H 2.162282 1.076035 2.084236 3.686551 3.645914 9 H 3.250150 3.711984 3.698507 2.096886 1.076057 10 H 3.565969 2.909658 2.902372 2.899163 2.264292 11 H 4.011765 3.557071 2.980207 3.361036 2.085494 12 H 1.077612 2.259180 2.867038 2.867143 2.819414 13 H 3.366751 2.033715 1.078037 4.849245 4.128568 14 H 2.873771 2.221809 1.076224 4.402764 3.488668 15 H 3.085666 3.555508 4.425620 1.076420 2.216952 16 H 3.265920 4.200080 4.877865 1.078093 2.046675 6 7 8 9 10 6 C 0.000000 7 H 3.991966 0.000000 8 H 3.152084 2.388689 0.000000 9 H 2.149295 4.025510 4.389459 0.000000 10 H 1.077924 4.137065 2.813907 3.159570 0.000000 11 H 1.080006 4.883442 3.956595 2.357398 1.829013 12 H 3.466057 1.855766 3.160424 2.811394 4.065193 13 H 3.155782 4.117905 2.257884 4.561996 3.045104 14 H 2.989517 3.898372 3.103672 3.491875 3.490810 15 H 2.890161 3.033041 3.506806 3.113048 2.912559 16 H 3.384966 3.413370 4.581866 2.292498 3.935529 11 12 13 14 15 11 H 0.000000 12 H 4.059174 0.000000 13 H 3.336665 3.905897 0.000000 14 H 2.965444 2.872862 1.846597 0.000000 15 H 3.899796 3.485878 5.028914 4.954379 0.000000 16 H 4.123611 3.066036 5.735003 5.037872 1.832101 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 0.676106 1.469479 -0.268038 2 6 0 1.478928 0.482009 0.376679 3 6 0 1.905772 -0.668398 -0.245932 4 6 0 -1.932305 0.661442 0.245199 5 6 0 -1.460863 -0.470684 -0.372697 6 6 0 -0.633694 -1.449664 0.257353 7 1 0 0.563712 2.357683 0.335535 8 1 0 1.547327 0.488152 1.450520 9 1 0 -1.592990 -0.541816 -1.438239 10 1 0 -0.385480 -1.551476 1.301357 11 1 0 -0.554126 -2.348392 -0.336255 12 1 0 0.340411 1.493972 -1.291735 13 1 0 2.513101 -1.268773 0.411993 14 1 0 1.873338 -0.935731 -1.287921 15 1 0 -1.929329 0.918223 1.290539 16 1 0 -2.579627 1.243056 -0.391183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7586500 2.5920219 1.9052348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8619535537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 0.002782 0.000029 -0.037690 Ang= 4.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723658. 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) = -231.537181170 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0038 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 0.000749579 0.050164686 -0.015658568 2 6 -0.000013524 -0.055497872 0.052751235 3 6 0.023998529 0.027657405 0.009619838 4 6 -0.010706450 -0.026638771 -0.007961884 5 6 -0.000951452 0.051526536 -0.037985346 6 6 0.004629216 -0.042362785 0.004735554 7 1 0.001826013 -0.011070730 0.008365644 8 1 -0.015232437 -0.002330594 -0.001703552 9 1 0.007568467 0.002921380 0.001135802 10 1 -0.002950486 -0.004861245 0.012802508 11 1 -0.002279739 0.008265934 -0.007612640 12 1 -0.003939665 0.004976375 -0.013428423 13 1 0.011526759 -0.011285924 -0.005068651 14 1 -0.008786570 0.004493606 0.006642380 15 1 0.005368733 -0.004186787 -0.009804424 16 1 -0.010806974 0.008228786 0.003170527 ------------------------------------------------------------------- Cartesian Forces: Max 0.055497872 RMS 0.019737544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038105748 RMS 0.009739012 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 --- 0.00478 0.00952 0.01048 0.02034 0.02048 Eigenvalues --- 0.02073 0.02225 0.02494 0.02707 0.02818 Eigenvalues --- 0.02951 0.03146 0.03531 0.03892 0.06537 Eigenvalues --- 0.06812 0.09474 0.10338 0.10964 0.11250 Eigenvalues --- 0.11480 0.11984 0.13273 0.13517 0.15384 Eigenvalues --- 0.15756 0.17407 0.21251 0.36030 0.36030 Eigenvalues --- 0.36030 0.36037 0.36058 0.36058 0.36059 Eigenvalues --- 0.36061 0.36368 0.36369 0.40136 0.43422 Eigenvalues --- 0.44150 0.456611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.26078 0.24946 0.24613 0.24291 0.24199 D22 D28 D23 D29 D12 1 0.23481 0.23067 0.22825 0.22411 0.21723 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03722 0.00022 0.00039 0.00478 2 R2 -0.64345 0.00529 -0.03579 0.00952 3 R3 0.00180 0.00007 -0.00869 0.01048 4 R4 0.00172 -0.00005 -0.00486 0.02034 5 R5 -0.03887 -0.00029 -0.00788 0.02048 6 R6 0.00009 -0.00006 -0.01223 0.02073 7 R7 0.65426 -0.03725 -0.00256 0.02225 8 R8 -0.00168 0.00005 0.00240 0.02494 9 R9 -0.00116 -0.00006 -0.00736 0.02707 10 R10 -0.03997 -0.00016 -0.00314 0.02818 11 R11 -0.00118 -0.00005 0.00406 0.02951 12 R12 -0.00168 0.00006 0.00369 0.03146 13 R13 0.03589 -0.00039 -0.00235 0.03531 14 R14 0.00009 -0.00006 0.00529 0.03892 15 R15 0.00169 -0.00008 -0.02034 0.06537 16 R16 0.00177 0.00006 -0.02393 0.06812 17 A1 0.09496 -0.01638 0.00908 0.09474 18 A2 0.00424 -0.00574 0.00489 0.10338 19 A3 -0.00178 0.00319 0.00661 0.10964 20 A4 -0.02310 -0.00977 -0.00803 0.11250 21 A5 0.00311 0.01497 0.00110 0.11480 22 A6 -0.01733 0.00387 -0.00602 0.11984 23 A7 -0.01276 0.00061 -0.03004 0.13273 24 A8 0.01058 -0.00373 -0.00245 0.13517 25 A9 0.00606 0.00239 0.00750 0.15384 26 A10 -0.07360 0.01247 0.00306 0.15756 27 A11 0.00030 0.00609 0.00586 0.17407 28 A12 -0.00043 -0.00178 0.04254 0.21251 29 A13 0.02435 0.00662 -0.00132 0.36030 30 A14 0.00003 -0.01404 0.00011 0.36030 31 A15 0.00938 -0.00355 -0.00134 0.36030 32 A16 -0.07227 -0.00888 -0.01526 0.36037 33 A17 -0.00097 0.01409 0.00184 0.36058 34 A18 0.02083 -0.00785 -0.00050 0.36058 35 A19 0.00059 0.00178 0.00186 0.36059 36 A20 0.00210 -0.00611 -0.00063 0.36061 37 A21 0.00912 0.00272 -0.00022 0.36368 38 A22 -0.01242 -0.00163 -0.00346 0.36369 39 A23 0.00697 -0.00147 -0.02730 0.40136 40 A24 0.00709 0.00273 0.03748 0.43422 41 A25 0.09392 0.00704 -0.01026 0.44150 42 A26 0.00133 -0.01579 0.00677 0.45661 43 A27 -0.02374 0.00950 0.000001000.00000 44 A28 -0.01242 -0.00255 0.000001000.00000 45 A29 0.00049 0.00667 0.000001000.00000 46 A30 -0.01474 -0.00230 0.000001000.00000 47 D1 0.09289 0.07339 0.000001000.00000 48 D2 0.07562 0.07607 0.000001000.00000 49 D3 0.07888 0.06198 0.000001000.00000 50 D4 0.06161 0.06466 0.000001000.00000 51 D5 -0.01246 0.07017 0.000001000.00000 52 D6 -0.02973 0.07286 0.000001000.00000 53 D7 0.00334 0.19190 0.000001000.00000 54 D8 0.03921 0.18792 0.000001000.00000 55 D9 0.08482 0.20231 0.000001000.00000 56 D10 -0.07917 0.20682 0.000001000.00000 57 D11 -0.04330 0.20284 0.000001000.00000 58 D12 0.00231 0.21723 0.000001000.00000 59 D13 -0.04109 0.19254 0.000001000.00000 60 D14 -0.00522 0.18856 0.000001000.00000 61 D15 0.04038 0.20295 0.000001000.00000 62 D16 0.06485 0.07310 0.000001000.00000 63 D17 0.02971 0.06958 0.000001000.00000 64 D18 -0.02285 0.06561 0.000001000.00000 65 D19 0.08246 0.06956 0.000001000.00000 66 D20 0.04732 0.06604 0.000001000.00000 67 D21 -0.00524 0.06207 0.000001000.00000 68 D22 -0.00213 0.23481 0.000001000.00000 69 D23 0.03662 0.22825 0.000001000.00000 70 D24 0.08335 0.24613 0.000001000.00000 71 D25 -0.08517 0.24946 0.000001000.00000 72 D26 -0.04643 0.24291 0.000001000.00000 73 D27 0.00030 0.26078 0.000001000.00000 74 D28 -0.03865 0.23067 0.000001000.00000 75 D29 0.00009 0.22411 0.000001000.00000 76 D30 0.04682 0.24199 0.000001000.00000 77 D31 -0.06500 0.07301 0.000001000.00000 78 D32 -0.07689 0.07523 0.000001000.00000 79 D33 0.02466 0.06085 0.000001000.00000 80 D34 0.01278 0.06307 0.000001000.00000 81 D35 -0.03179 0.06813 0.000001000.00000 82 D36 -0.04368 0.07036 0.000001000.00000 83 D37 -0.09017 0.08476 0.000001000.00000 84 D38 0.00646 0.07005 0.000001000.00000 85 D39 -0.07605 0.07535 0.000001000.00000 86 D40 -0.07827 0.08213 0.000001000.00000 87 D41 0.01836 0.06742 0.000001000.00000 88 D42 -0.06416 0.07273 0.000001000.00000 RFO step: Lambda0=4.807531688D-03 Lambda=-5.36450265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.15132453 RMS(Int)= 0.17285815 Iteration 2 RMS(Cart)= 0.12965343 RMS(Int)= 0.07815773 Iteration 3 RMS(Cart)= 0.08936021 RMS(Int)= 0.01570449 Iteration 4 RMS(Cart)= 0.00942686 RMS(Int)= 0.01252190 Iteration 5 RMS(Cart)= 0.00015871 RMS(Int)= 0.01252140 Iteration 6 RMS(Cart)= 0.00000433 RMS(Int)= 0.01252140 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01252140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69594 -0.03448 0.00000 -0.01756 0.00399 2.69993 R2 6.12720 -0.00525 0.00000 -0.02455 -0.04426 6.08294 R3 2.04041 -0.00312 0.00000 -0.00167 -0.00167 2.03875 R4 2.03639 -0.00878 0.00000 -0.00446 -0.00446 2.03193 R5 2.60020 0.02024 0.00000 0.00811 0.03352 2.63371 R6 2.03341 -0.00234 0.00000 -0.00114 -0.00114 2.03227 R7 7.73185 -0.03811 0.00000 -0.02235 -0.03806 7.69379 R8 2.03719 -0.00070 0.00000 -0.00045 -0.00045 2.03674 R9 2.03377 -0.00676 0.00000 -0.00342 -0.00342 2.03035 R10 2.59503 0.01180 0.00000 0.00436 0.02251 2.61754 R11 2.03414 -0.00625 0.00000 -0.00317 -0.00317 2.03097 R12 2.03730 -0.00061 0.00000 -0.00041 -0.00041 2.03689 R13 2.69879 -0.02360 0.00000 -0.01207 0.01307 2.71185 R14 2.03345 -0.00225 0.00000 -0.00109 -0.00109 2.03236 R15 2.03698 -0.00776 0.00000 -0.00393 -0.00393 2.03305 R16 2.04092 -0.00231 0.00000 -0.00125 -0.00125 2.03966 A1 1.08256 -0.01042 0.00000 0.02346 0.04561 1.12817 A2 1.95556 0.01434 0.00000 0.03544 0.02725 1.98281 A3 2.23997 -0.01178 0.00000 -0.02539 -0.02393 2.21604 A4 2.22430 0.01092 0.00000 0.03705 0.02618 2.25048 A5 1.61937 -0.00294 0.00000 -0.03952 -0.04400 1.57536 A6 2.07134 -0.00265 0.00000 -0.01299 -0.00838 2.06296 A7 2.15171 0.02011 0.00000 0.01202 0.03887 2.19058 A8 2.07466 -0.01285 0.00000 -0.00050 -0.01245 2.06221 A9 2.02264 -0.00586 0.00000 -0.00832 -0.02042 2.00222 A10 0.90580 -0.00539 0.00000 -0.03405 0.00297 0.90877 A11 1.94360 0.01318 0.00000 0.00255 -0.01501 1.92859 A12 2.26065 -0.01149 0.00000 -0.01152 -0.00469 2.25596 A13 2.26039 0.00253 0.00000 -0.01560 -0.02177 2.23861 A14 1.74029 -0.00115 0.00000 0.03334 0.02208 1.76237 A15 2.05955 -0.00168 0.00000 0.00671 0.01371 2.07326 A16 0.87107 -0.00968 0.00000 0.01867 0.04423 0.91530 A17 1.76350 -0.00218 0.00000 -0.04376 -0.04597 1.71753 A18 2.30195 0.00285 0.00000 0.02268 0.00946 2.31141 A19 2.25581 -0.01218 0.00000 -0.01976 -0.01669 2.23913 A20 1.96632 0.01351 0.00000 0.03286 0.02075 1.98708 A21 2.03332 -0.00021 0.00000 -0.00725 -0.00153 2.03179 A22 2.17180 0.01957 0.00000 0.01722 0.04051 2.21232 A23 2.04643 -0.00794 0.00000 -0.00085 -0.01268 2.03375 A24 2.05179 -0.01123 0.00000 -0.01551 -0.02522 2.02657 A25 1.09879 -0.00498 0.00000 -0.03355 0.00004 1.09883 A26 1.72031 -0.00609 0.00000 0.03807 0.02580 1.74611 A27 2.25283 0.00730 0.00000 -0.01884 -0.02409 2.22874 A28 2.24645 -0.01158 0.00000 -0.01023 -0.00618 2.24026 A29 1.95048 0.01119 0.00000 0.00102 -0.01540 1.93508 A30 2.02281 0.00065 0.00000 0.00684 0.01385 2.03665 D1 1.15728 -0.00832 0.00000 -0.21460 -0.19853 0.95875 D2 -1.69470 -0.01290 0.00000 -0.22643 -0.22119 -1.91588 D3 -2.99930 -0.00274 0.00000 -0.18210 -0.16963 3.11425 D4 0.43191 -0.00732 0.00000 -0.19393 -0.19228 0.23962 D5 -0.05597 -0.00309 0.00000 -0.20013 -0.19802 -0.25399 D6 -2.90795 -0.00767 0.00000 -0.21196 -0.22068 -3.12862 D7 3.12701 -0.00074 0.00000 -0.51709 -0.51038 2.61663 D8 0.87052 0.00814 0.00000 -0.49244 -0.48983 0.38069 D9 -1.46357 0.00762 0.00000 -0.53324 -0.52090 -1.98447 D10 1.42727 -0.00776 0.00000 -0.56465 -0.56929 0.85799 D11 -0.82921 0.00112 0.00000 -0.54001 -0.54874 -1.37795 D12 3.11988 0.00060 0.00000 -0.58081 -0.57980 2.54008 D13 -0.84113 -0.00858 0.00000 -0.53094 -0.52932 -1.37045 D14 -3.09762 0.00030 0.00000 -0.50629 -0.50877 2.67680 D15 0.85148 -0.00022 0.00000 -0.54709 -0.53983 0.31164 D16 -0.99177 -0.00670 0.00000 -0.19994 -0.21454 -1.20631 D17 3.12448 -0.00125 0.00000 -0.18037 -0.19696 2.92752 D18 0.20100 -0.00170 0.00000 -0.16902 -0.16770 0.03330 D19 1.86812 -0.00348 0.00000 -0.18736 -0.19176 1.67636 D20 -0.29882 0.00197 0.00000 -0.16780 -0.17419 -0.47301 D21 3.06089 0.00152 0.00000 -0.15645 -0.14493 2.91596 D22 3.13441 -0.00166 0.00000 -0.63371 -0.62733 2.50708 D23 -0.83246 -0.01170 0.00000 -0.62875 -0.62981 -1.46227 D24 1.64224 -0.01166 0.00000 -0.68441 -0.69412 0.94812 D25 -1.62470 0.01186 0.00000 -0.64629 -0.62982 -2.25453 D26 0.69162 0.00182 0.00000 -0.64133 -0.63230 0.05931 D27 -3.11687 0.00186 0.00000 -0.69700 -0.69661 2.46970 D28 0.80719 0.01029 0.00000 -0.60458 -0.59986 0.20734 D29 3.12351 0.00025 0.00000 -0.59962 -0.60234 2.52118 D30 -0.68498 0.00029 0.00000 -0.65528 -0.66664 -1.35162 D31 0.98470 0.00275 0.00000 -0.19784 -0.17164 0.81306 D32 -1.97861 0.00139 0.00000 -0.20193 -0.18743 -2.16604 D33 -0.21300 0.00340 0.00000 -0.16672 -0.16347 -0.37647 D34 3.10688 0.00204 0.00000 -0.17080 -0.17925 2.92762 D35 -3.09121 -0.00249 0.00000 -0.19429 -0.17624 3.01574 D36 0.22867 -0.00385 0.00000 -0.19837 -0.19202 0.03664 D37 -1.18923 0.00626 0.00000 -0.21327 -0.22183 -1.41107 D38 0.18549 0.00073 0.00000 -0.18191 -0.18061 0.00488 D39 2.93080 0.00258 0.00000 -0.18700 -0.20007 2.73073 D40 1.77358 0.00795 0.00000 -0.20780 -0.20497 1.56861 D41 -3.13489 0.00242 0.00000 -0.17643 -0.16374 2.98455 D42 -0.38958 0.00426 0.00000 -0.18152 -0.18320 -0.57278 Item Value Threshold Converged? Maximum Force 0.038106 0.000450 NO RMS Force 0.009739 0.000300 NO Maximum Displacement 0.868251 0.001800 NO RMS Displacement 0.322873 0.001200 NO Predicted change in Energy= 7.612027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638172 -0.456699 0.133136 2 6 0 -1.243687 0.433837 -0.912154 3 6 0 -0.403551 0.111322 -1.976373 4 6 0 0.570209 0.473357 1.960231 5 6 0 1.080360 -0.431610 1.044041 6 6 0 1.538009 -0.142513 -0.285000 7 1 0 -2.273151 0.002113 0.874909 8 1 0 -1.402393 1.487660 -0.767873 9 1 0 0.997032 -1.472861 1.299994 10 1 0 1.567855 0.807530 -0.788954 11 1 0 2.236637 -0.892691 -0.622833 12 1 0 -1.535877 -1.527023 0.143745 13 1 0 -0.435754 0.881604 -2.729549 14 1 0 0.059967 -0.827820 -2.216231 15 1 0 0.707154 1.538900 1.990875 16 1 0 0.175394 0.014828 2.852247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428742 0.000000 3 C 2.509375 1.393701 0.000000 4 C 3.013341 3.397407 4.071378 0.000000 5 C 2.867193 3.158622 3.408763 1.385144 0.000000 6 C 3.218956 2.909180 2.587436 2.521308 1.435051 7 H 1.078857 2.107077 3.411324 3.079722 3.385669 8 H 2.155908 1.075430 2.086255 3.516037 3.623630 9 H 3.055887 3.681021 3.899468 2.099013 1.075481 10 H 3.567511 2.838942 2.404394 2.943635 2.265611 11 H 3.971867 3.735778 3.132205 3.363821 2.080395 12 H 1.075253 2.246167 2.908820 3.425892 2.975762 13 H 3.381099 2.038670 1.077797 4.813799 4.273537 14 H 2.922488 2.234258 1.074416 4.404117 3.439122 15 H 3.596410 3.668041 4.360126 1.074744 2.217811 16 H 3.302260 4.044759 4.864160 1.077878 2.070719 6 7 8 9 10 6 C 0.000000 7 H 3.986382 0.000000 8 H 3.396556 2.379874 0.000000 9 H 2.138853 3.612526 4.335666 0.000000 10 H 1.075845 4.262682 3.047194 3.144794 0.000000 11 H 1.079343 4.835503 4.350822 2.360187 1.834563 12 H 3.398450 1.848359 3.152329 2.784865 3.994148 13 H 3.304599 4.140247 2.269332 4.881967 2.790313 14 H 2.526640 3.960729 3.098014 3.695674 2.642956 15 H 2.949081 3.534022 3.473256 3.103554 3.000526 16 H 3.424003 3.147284 4.214726 2.301694 3.978149 11 12 13 14 15 11 H 0.000000 12 H 3.901523 0.000000 13 H 3.837714 3.907374 0.000000 14 H 2.698336 2.933443 1.852395 0.000000 15 H 3.883738 4.224093 4.901090 4.870314 0.000000 16 H 4.141074 3.555522 5.681659 5.139343 1.829624 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 0.760065 1.418067 -0.535500 2 6 0 1.449957 0.548049 0.363622 3 6 0 1.868370 -0.749337 0.073582 4 6 0 -1.943180 0.609629 0.522385 5 6 0 -1.488733 -0.352378 -0.364544 6 6 0 -0.617666 -1.452953 -0.065631 7 1 0 0.503829 2.372247 -0.102122 8 1 0 1.453866 0.798597 1.409452 9 1 0 -1.694352 -0.180764 -1.406143 10 1 0 -0.178673 -1.719270 0.879780 11 1 0 -0.744430 -2.249497 -0.782868 12 1 0 0.656937 1.298986 -1.599152 13 1 0 2.543281 -1.107135 0.833925 14 1 0 1.781626 -1.302709 -0.843275 15 1 0 -2.005671 0.551307 1.593724 16 1 0 -2.489292 1.411779 0.053197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402581 2.5392299 1.9142383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8878299831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002339 0.002890 0.007675 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723351. 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) = -231.511302655 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003778604 0.067460925 -0.030571487 2 6 -0.003622458 -0.066261675 0.049419863 3 6 0.006821449 0.001568011 0.018204257 4 6 0.002040515 -0.044345078 -0.013563891 5 6 -0.010707405 0.047126375 -0.023932919 6 6 0.009838021 -0.003990137 0.011660576 7 1 0.000373048 -0.009934165 0.001261397 8 1 -0.012800619 -0.002703344 -0.001114771 9 1 0.003973628 0.000109916 0.001217998 10 1 0.010860236 0.002154262 0.020928462 11 1 -0.007626492 0.001917869 -0.016133606 12 1 0.006439190 0.005771437 -0.004125693 13 1 0.023652874 -0.001921331 -0.002862841 14 1 -0.020214110 -0.002735986 -0.000103486 15 1 -0.004788548 -0.002947783 -0.012924816 16 1 -0.000460723 0.008730706 0.002640959 ------------------------------------------------------------------- Cartesian Forces: Max 0.067460925 RMS 0.020702307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065650615 RMS 0.011025694 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 --- 0.00172 0.01111 0.01266 0.02050 0.02069 Eigenvalues --- 0.02218 0.02237 0.02529 0.02728 0.02830 Eigenvalues --- 0.03052 0.03256 0.03712 0.04065 0.06518 Eigenvalues --- 0.07103 0.09142 0.10198 0.10847 0.11302 Eigenvalues --- 0.11642 0.11895 0.13225 0.13300 0.15532 Eigenvalues --- 0.15813 0.17419 0.21390 0.36030 0.36030 Eigenvalues --- 0.36031 0.36037 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36370 0.39997 0.42960 Eigenvalues --- 0.44468 0.456111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D27 D24 D30 D26 1 0.40155 -0.28220 -0.26921 -0.25534 -0.24963 D23 D29 D25 D22 D10 1 -0.23663 -0.22276 -0.21356 -0.20057 -0.19522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04560 -0.01922 -0.02010 0.00172 2 R2 -0.63751 0.10983 0.00383 0.01111 3 R3 0.00185 -0.00122 -0.01522 0.01266 4 R4 0.00188 0.00162 -0.00271 0.02050 5 R5 -0.03060 0.00928 -0.01174 0.02069 6 R6 0.00013 0.00105 -0.00605 0.02218 7 R7 0.65105 0.40155 0.00271 0.02237 8 R8 -0.00165 0.00023 0.00507 0.02529 9 R9 -0.00104 -0.00050 -0.00583 0.02728 10 R10 -0.05235 -0.01499 -0.00449 0.02830 11 R11 -0.00106 0.00103 0.01194 0.03052 12 R12 -0.00166 -0.00091 0.01228 0.03256 13 R13 0.02610 0.01465 0.00017 0.03712 14 R14 0.00012 0.00163 0.00867 0.04065 15 R15 0.00183 -0.00079 0.01390 0.06518 16 R16 0.00181 0.00018 0.04680 0.07103 17 A1 0.08569 0.05877 -0.00131 0.09142 18 A2 0.01140 0.03167 0.00410 0.10198 19 A3 -0.00862 -0.02631 -0.00638 0.10847 20 A4 -0.02529 -0.01636 0.02333 0.11302 21 A5 0.00666 -0.02373 -0.01049 0.11642 22 A6 -0.01902 -0.01073 0.00342 0.11895 23 A7 -0.04218 -0.00136 -0.01046 0.13225 24 A8 0.02367 0.00243 -0.00148 0.13300 25 A9 0.02053 0.01012 0.01367 0.15532 26 A10 -0.07264 0.00871 -0.00343 0.15813 27 A11 0.00300 -0.02388 0.01818 0.17419 28 A12 -0.00177 0.00994 0.00884 0.21390 29 A13 0.02258 -0.01948 -0.00135 0.36030 30 A14 -0.00213 0.02685 0.00138 0.36030 31 A15 0.00947 0.00650 0.00315 0.36031 32 A16 -0.08077 -0.00702 -0.01183 0.36037 33 A17 0.00581 -0.00498 0.00159 0.36058 34 A18 0.02034 -0.01517 -0.00192 0.36059 35 A19 0.00512 -0.03248 0.00139 0.36059 36 A20 -0.00249 0.04049 -0.00064 0.36061 37 A21 0.00962 -0.00333 -0.00062 0.36368 38 A22 0.00925 -0.01862 -0.00095 0.36370 39 A23 -0.00402 0.01331 -0.04132 0.39997 40 A24 -0.00387 0.01531 0.03484 0.42960 41 A25 0.09812 0.02696 0.01866 0.44468 42 A26 -0.00235 0.05403 0.04635 0.45611 43 A27 -0.02000 -0.03669 0.000001000.00000 44 A28 -0.00857 -0.00913 0.000001000.00000 45 A29 -0.00444 -0.01980 0.000001000.00000 46 A30 -0.01454 0.00169 0.000001000.00000 47 D1 0.09671 0.05217 0.000001000.00000 48 D2 0.08352 -0.00142 0.000001000.00000 49 D3 0.08306 0.03726 0.000001000.00000 50 D4 0.06987 -0.01633 0.000001000.00000 51 D5 -0.00400 0.00889 0.000001000.00000 52 D6 -0.01719 -0.04470 0.000001000.00000 53 D7 0.04082 -0.10475 0.000001000.00000 54 D8 0.06657 -0.06211 0.000001000.00000 55 D9 0.11415 -0.09606 0.000001000.00000 56 D10 -0.04538 -0.19522 0.000001000.00000 57 D11 -0.01964 -0.15258 0.000001000.00000 58 D12 0.02794 -0.18653 0.000001000.00000 59 D13 -0.00904 -0.14524 0.000001000.00000 60 D14 0.01670 -0.10260 0.000001000.00000 61 D15 0.06429 -0.13654 0.000001000.00000 62 D16 0.07200 -0.09414 0.000001000.00000 63 D17 0.04086 -0.08526 0.000001000.00000 64 D18 -0.01191 -0.04962 0.000001000.00000 65 D19 0.08563 -0.04312 0.000001000.00000 66 D20 0.05449 -0.03425 0.000001000.00000 67 D21 0.00172 0.00139 0.000001000.00000 68 D22 0.01521 -0.20057 0.000001000.00000 69 D23 0.05773 -0.23663 0.000001000.00000 70 D24 0.10954 -0.26921 0.000001000.00000 71 D25 -0.05889 -0.21356 0.000001000.00000 72 D26 -0.01637 -0.24963 0.000001000.00000 73 D27 0.03544 -0.28220 0.000001000.00000 74 D28 -0.01595 -0.18670 0.000001000.00000 75 D29 0.02658 -0.22276 0.000001000.00000 76 D30 0.07839 -0.25534 0.000001000.00000 77 D31 -0.05540 0.06347 0.000001000.00000 78 D32 -0.06532 -0.01480 0.000001000.00000 79 D33 0.03411 0.04295 0.000001000.00000 80 D34 0.02419 -0.03532 0.000001000.00000 81 D35 -0.02696 0.01896 0.000001000.00000 82 D36 -0.03688 -0.05931 0.000001000.00000 83 D37 -0.07241 -0.19401 0.000001000.00000 84 D38 0.01614 -0.08732 0.000001000.00000 85 D39 -0.06374 -0.16310 0.000001000.00000 86 D40 -0.06254 -0.11616 0.000001000.00000 87 D41 0.02601 -0.00948 0.000001000.00000 88 D42 -0.05387 -0.08526 0.000001000.00000 RFO step: Lambda0=2.097340178D-02 Lambda=-5.09428875D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.10036186 RMS(Int)= 0.00792733 Iteration 2 RMS(Cart)= 0.00801547 RMS(Int)= 0.00124883 Iteration 3 RMS(Cart)= 0.00007939 RMS(Int)= 0.00124586 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00124586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69993 -0.06565 0.00000 -0.09759 -0.09918 2.60075 R2 6.08294 0.00235 0.00000 0.11817 0.11962 6.20257 R3 2.03875 -0.00358 0.00000 -0.00564 -0.00564 2.03310 R4 2.03193 -0.00517 0.00000 -0.00660 -0.00660 2.02534 R5 2.63371 0.01993 0.00000 0.02004 0.01889 2.65260 R6 2.03227 -0.00091 0.00000 -0.00085 -0.00085 2.03141 R7 7.69379 -0.03147 0.00000 0.08505 0.08536 7.77915 R8 2.03674 -0.00008 0.00000 0.00018 0.00018 2.03692 R9 2.03035 -0.00631 0.00000 -0.00958 -0.00958 2.02077 R10 2.61754 -0.02070 0.00000 -0.03900 -0.03918 2.57837 R11 2.03097 -0.00390 0.00000 -0.00514 -0.00514 2.02583 R12 2.03689 -0.00136 0.00000 -0.00232 -0.00232 2.03457 R13 2.71185 -0.00978 0.00000 -0.01340 -0.01479 2.69706 R14 2.03236 -0.00012 0.00000 0.00060 0.00060 2.03297 R15 2.03305 -0.00760 0.00000 -0.01165 -0.01165 2.02141 R16 2.03966 -0.00122 0.00000 -0.00142 -0.00142 2.03825 A1 1.12817 -0.00672 0.00000 0.00310 0.00243 1.13061 A2 1.98281 0.01687 0.00000 0.09619 0.09608 2.07889 A3 2.21604 -0.01645 0.00000 -0.08211 -0.08136 2.13468 A4 2.25048 0.00449 0.00000 0.00035 -0.00198 2.24851 A5 1.57536 -0.00451 0.00000 -0.02701 -0.02551 1.54986 A6 2.06296 -0.00027 0.00000 -0.01470 -0.01508 2.04788 A7 2.19058 0.00205 0.00000 -0.00364 -0.00229 2.18829 A8 2.06221 -0.00685 0.00000 -0.01247 -0.01425 2.04796 A9 2.00222 0.00597 0.00000 0.02881 0.02778 2.03000 A10 0.90877 0.00437 0.00000 0.01517 0.01598 0.92475 A11 1.92859 0.00424 0.00000 0.01691 0.01761 1.94620 A12 2.25596 -0.00476 0.00000 -0.02331 -0.02439 2.23157 A13 2.23861 -0.00340 0.00000 -0.03072 -0.02995 2.20866 A14 1.76237 0.00091 0.00000 0.03019 0.03031 1.79268 A15 2.07326 -0.00041 0.00000 -0.00267 -0.00300 2.07025 A16 0.91530 -0.01205 0.00000 -0.03293 -0.03556 0.87974 A17 1.71753 -0.00125 0.00000 -0.01681 -0.01751 1.70002 A18 2.31141 0.00102 0.00000 -0.01607 -0.01371 2.29769 A19 2.23913 -0.01609 0.00000 -0.08457 -0.08494 2.15418 A20 1.98708 0.01728 0.00000 0.09814 0.09984 2.08691 A21 2.03179 0.00010 0.00000 -0.00371 -0.00534 2.02644 A22 2.21232 0.00279 0.00000 -0.02439 -0.02824 2.18408 A23 2.03375 -0.00163 0.00000 0.01572 0.01633 2.05008 A24 2.02657 -0.00030 0.00000 0.01933 0.01984 2.04641 A25 1.09883 0.00028 0.00000 -0.02030 -0.02233 1.07650 A26 1.74611 0.00509 0.00000 0.07964 0.08189 1.82800 A27 2.22874 -0.00510 0.00000 -0.04812 -0.04706 2.18167 A28 2.24026 -0.00501 0.00000 -0.04845 -0.04956 2.19070 A29 1.93508 0.00333 0.00000 0.02519 0.02653 1.96161 A30 2.03665 0.00018 0.00000 0.00025 -0.00103 2.03562 D1 0.95875 0.00374 0.00000 0.04442 0.04407 1.00281 D2 -1.91588 -0.00246 0.00000 -0.01878 -0.01825 -1.93413 D3 3.11425 0.00268 0.00000 0.01861 0.01915 3.13340 D4 0.23962 -0.00352 0.00000 -0.04458 -0.04317 0.19645 D5 -0.25399 0.00405 0.00000 0.01665 0.01727 -0.23672 D6 -3.12862 -0.00215 0.00000 -0.04655 -0.04504 3.10952 D7 2.61663 0.01078 0.00000 -0.04165 -0.04369 2.57294 D8 0.38069 0.01912 0.00000 0.05045 0.05024 0.43093 D9 -1.98447 0.01761 0.00000 -0.00212 -0.00350 -1.98796 D10 0.85799 -0.00520 0.00000 -0.17146 -0.17233 0.68565 D11 -1.37795 0.00314 0.00000 -0.07936 -0.07840 -1.45635 D12 2.54008 0.00162 0.00000 -0.13193 -0.13214 2.40794 D13 -1.37045 -0.00302 0.00000 -0.12295 -0.12453 -1.49497 D14 2.67680 0.00531 0.00000 -0.03085 -0.03059 2.64621 D15 0.31164 0.00380 0.00000 -0.08342 -0.08433 0.22731 D16 -1.20631 -0.00624 0.00000 -0.08565 -0.08327 -1.28958 D17 2.92752 0.00125 0.00000 -0.03409 -0.03346 2.89405 D18 0.03330 0.00551 0.00000 0.00861 0.00862 0.04192 D19 1.67636 -0.00194 0.00000 -0.02972 -0.02711 1.64924 D20 -0.47301 0.00556 0.00000 0.02183 0.02270 -0.45031 D21 2.91596 0.00982 0.00000 0.06453 0.06478 2.98074 D22 2.50708 0.00766 0.00000 -0.12493 -0.12470 2.38237 D23 -1.46227 -0.00698 0.00000 -0.20794 -0.20740 -1.66967 D24 0.94812 -0.00745 0.00000 -0.26047 -0.25833 0.68979 D25 -2.25453 0.02049 0.00000 -0.06159 -0.06278 -2.31731 D26 0.05931 0.00585 0.00000 -0.14461 -0.14548 -0.08616 D27 2.46970 0.00538 0.00000 -0.19714 -0.19641 2.27329 D28 0.20734 0.01674 0.00000 -0.06074 -0.06177 0.14556 D29 2.52118 0.00210 0.00000 -0.14376 -0.14447 2.37671 D30 -1.35162 0.00163 0.00000 -0.19629 -0.19540 -1.54702 D31 0.81306 0.01364 0.00000 0.10282 0.10101 0.91407 D32 -2.16604 0.00714 0.00000 0.01909 0.01848 -2.14756 D33 -0.37647 0.01132 0.00000 0.07294 0.07256 -0.30391 D34 2.92762 0.00482 0.00000 -0.01078 -0.00998 2.91764 D35 3.01574 0.00423 0.00000 0.02129 0.01862 3.03436 D36 0.03664 -0.00227 0.00000 -0.06244 -0.06391 -0.02727 D37 -1.41107 -0.00645 0.00000 -0.17144 -0.17061 -1.58167 D38 0.00488 0.00427 0.00000 -0.04466 -0.04540 -0.04052 D39 2.73073 0.00049 0.00000 -0.10542 -0.10372 2.62701 D40 1.56861 -0.00008 0.00000 -0.08829 -0.08850 1.48011 D41 2.98455 0.01064 0.00000 0.03849 0.03671 3.02126 D42 -0.57278 0.00685 0.00000 -0.02227 -0.02162 -0.59440 Item Value Threshold Converged? Maximum Force 0.065651 0.000450 NO RMS Force 0.011026 0.000300 NO Maximum Displacement 0.473327 0.001800 NO RMS Displacement 0.103467 0.001200 NO Predicted change in Energy=-1.173431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678720 -0.495097 0.067885 2 6 0 -1.276960 0.405210 -0.892389 3 6 0 -0.434328 0.114886 -1.976846 4 6 0 0.656573 0.510331 1.972781 5 6 0 1.039266 -0.423121 1.054175 6 6 0 1.569125 -0.133884 -0.239101 7 1 0 -2.322564 -0.160604 0.862292 8 1 0 -1.472764 1.445705 -0.706359 9 1 0 0.863747 -1.456898 1.294678 10 1 0 1.696144 0.843747 -0.654219 11 1 0 2.246567 -0.898183 -0.585917 12 1 0 -1.549430 -1.552640 -0.048557 13 1 0 -0.459241 0.897762 -2.717341 14 1 0 -0.010980 -0.829925 -2.244452 15 1 0 0.957628 1.538350 1.930682 16 1 0 0.175968 0.194294 2.882896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376259 0.000000 3 C 2.470125 1.403696 0.000000 4 C 3.176964 3.458150 4.116551 0.000000 5 C 2.892299 3.136901 3.412920 1.364412 0.000000 6 C 3.282256 2.969446 2.663732 2.477939 1.427225 7 H 1.075873 2.119513 3.420823 3.249399 3.377519 8 H 2.099663 1.074978 2.112715 3.547787 3.591975 9 H 2.982318 3.582365 3.854657 2.091108 1.075799 10 H 3.701843 3.014695 2.611415 2.844820 2.225995 11 H 3.999727 3.769351 3.185623 3.325497 2.091211 12 H 1.071762 2.149295 2.782516 3.634295 3.032026 13 H 3.344349 2.059544 1.077890 4.836567 4.267855 14 H 2.870604 2.226283 1.069348 4.475149 3.485606 15 H 3.815134 3.774536 4.385495 1.072022 2.149953 16 H 3.440845 4.050712 4.898557 1.076647 2.114404 6 7 8 9 10 6 C 0.000000 7 H 4.044628 0.000000 8 H 3.459266 2.400636 0.000000 9 H 2.144855 3.466975 4.229485 0.000000 10 H 1.069682 4.411183 3.225996 3.127947 0.000000 11 H 1.078593 4.849566 4.397925 2.400207 1.828100 12 H 3.431408 1.834433 3.070612 2.763489 4.079613 13 H 3.364555 4.172035 2.317654 4.836426 2.984136 14 H 2.646249 3.929792 3.111436 3.699147 2.871286 15 H 2.806823 3.845460 3.587391 3.063467 2.776616 16 H 3.434450 3.232871 4.143320 2.392052 3.904344 11 12 13 14 15 11 H 0.000000 12 H 3.889302 0.000000 13 H 3.884557 3.783568 0.000000 14 H 2.802127 2.776887 1.846473 0.000000 15 H 3.732470 4.444879 4.901223 4.896802 0.000000 16 H 4.184919 3.823898 5.679877 5.231985 1.823236 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 0.930684 1.378263 -0.504453 2 6 0 1.468970 0.489540 0.398049 3 6 0 1.839746 -0.833951 0.112987 4 6 0 -1.983973 0.635935 0.518692 5 6 0 -1.476546 -0.222427 -0.412626 6 6 0 -0.749288 -1.415207 -0.120489 7 1 0 0.675437 2.369805 -0.174006 8 1 0 1.440479 0.763067 1.437254 9 1 0 -1.570699 0.056129 -1.447462 10 1 0 -0.486108 -1.758735 0.857746 11 1 0 -0.876141 -2.170259 -0.880204 12 1 0 0.942604 1.199485 -1.561131 13 1 0 2.454019 -1.249498 0.895186 14 1 0 1.799199 -1.338487 -0.828981 15 1 0 -2.124026 0.374170 1.548786 16 1 0 -2.432324 1.561405 0.199855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6957070 2.4454121 1.8797026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6005068185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 -0.013914 0.014031 0.027259 Ang= -3.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723293. 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) = -231.523933027 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0031 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 -0.011564095 0.032997166 -0.018569590 2 6 -0.005396230 -0.039529128 0.033051701 3 6 0.016771806 0.006416396 0.022711097 4 6 0.001447421 -0.027067860 -0.009548029 5 6 -0.006412052 0.032733718 -0.005987490 6 6 0.002069821 -0.004377003 -0.005866309 7 1 0.002329574 -0.003115839 -0.000325259 8 1 -0.006701127 -0.000220307 -0.004635232 9 1 0.000581198 -0.000300405 -0.001280874 10 1 0.007839311 0.003693771 0.014369631 11 1 -0.006959944 0.002423016 -0.014675806 12 1 0.005667368 0.000260498 0.001918691 13 1 0.021243231 -0.002550948 -0.001830889 14 1 -0.016274112 -0.004964389 -0.000375438 15 1 -0.007256044 0.002019076 -0.008454340 16 1 0.002613874 0.001582240 -0.000501864 ------------------------------------------------------------------- Cartesian Forces: Max 0.039529128 RMS 0.013448522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034869092 RMS 0.008323890 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 --- -0.01558 0.01143 0.01230 0.02032 0.02078 Eigenvalues --- 0.02311 0.02332 0.02600 0.02896 0.03097 Eigenvalues --- 0.03180 0.03414 0.03945 0.04498 0.06349 Eigenvalues --- 0.07459 0.08804 0.10088 0.10711 0.11005 Eigenvalues --- 0.11261 0.11736 0.13148 0.13509 0.15719 Eigenvalues --- 0.15949 0.17416 0.21463 0.36029 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36080 0.36368 0.36370 0.40265 0.42621 Eigenvalues --- 0.44436 0.454121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D24 D37 D23 D40 1 0.30422 0.29190 0.28889 0.28157 0.23437 D28 D30 D29 D10 D39 1 0.22032 0.20801 0.19767 0.19673 0.18900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04503 0.03584 -0.00646 -0.01558 2 R2 -0.63480 0.01164 0.01097 0.01143 3 R3 0.00207 0.00406 -0.02387 0.01230 4 R4 0.00212 -0.00950 0.00842 0.02032 5 R5 -0.03128 -0.03151 -0.00674 0.02078 6 R6 0.00016 -0.00280 0.00701 0.02311 7 R7 0.64130 -0.03805 0.00029 0.02332 8 R8 -0.00165 0.00290 0.00205 0.02600 9 R9 -0.00065 -0.00211 -0.00521 0.02896 10 R10 -0.04976 0.01985 0.01821 0.03097 11 R11 -0.00086 -0.00714 -0.00050 0.03180 12 R12 -0.00156 0.00525 0.00490 0.03414 13 R13 0.02574 -0.03744 0.00088 0.03945 14 R14 0.00009 -0.00142 -0.02231 0.04498 15 R15 0.00229 -0.00567 -0.01888 0.06349 16 R16 0.00185 0.00212 0.02364 0.07459 17 A1 0.08731 0.07474 -0.00111 0.08804 18 A2 0.01138 -0.05518 0.00103 0.10088 19 A3 -0.00764 0.01937 -0.00623 0.10711 20 A4 -0.03308 0.00325 -0.00551 0.11005 21 A5 0.01346 0.02785 -0.02067 0.11261 22 A6 -0.02013 0.01070 0.00371 0.11736 23 A7 -0.04426 0.01974 -0.00281 0.13148 24 A8 0.02223 -0.03175 -0.00378 0.13509 25 A9 0.02304 0.00674 0.00971 0.15719 26 A10 -0.07735 -0.09699 -0.00217 0.15949 27 A11 0.00139 -0.00137 -0.03168 0.17416 28 A12 0.00254 0.02109 0.00663 0.21463 29 A13 0.02996 0.05973 -0.00197 0.36029 30 A14 -0.00875 -0.03463 -0.00008 0.36030 31 A15 0.00988 0.00435 -0.00116 0.36030 32 A16 -0.08305 0.11050 -0.00339 0.36053 33 A17 -0.00018 0.01791 -0.00148 0.36058 34 A18 0.03061 -0.00575 0.00030 0.36058 35 A19 0.00876 0.03406 -0.00062 0.36059 36 A20 -0.01002 -0.05235 0.00055 0.36080 37 A21 0.01085 -0.00488 -0.00024 0.36368 38 A22 0.01504 0.03307 0.00009 0.36370 39 A23 -0.00398 -0.02736 -0.00890 0.40265 40 A24 -0.01067 -0.00919 -0.02311 0.42621 41 A25 0.10042 -0.05178 0.01760 0.44436 42 A26 0.00515 -0.09538 0.02783 0.45412 43 A27 -0.02596 0.09021 0.000001000.00000 44 A28 -0.01176 0.04027 0.000001000.00000 45 A29 -0.00437 -0.01341 0.000001000.00000 46 A30 -0.01492 0.01100 0.000001000.00000 47 D1 0.09392 0.02815 0.000001000.00000 48 D2 0.08456 0.05939 0.000001000.00000 49 D3 0.08470 0.07040 0.000001000.00000 50 D4 0.07533 0.10164 0.000001000.00000 51 D5 -0.00268 -0.05859 0.000001000.00000 52 D6 -0.01205 -0.02734 0.000001000.00000 53 D7 0.04575 0.17577 0.000001000.00000 54 D8 0.06493 0.08328 0.000001000.00000 55 D9 0.11433 0.08643 0.000001000.00000 56 D10 -0.03725 0.19673 0.000001000.00000 57 D11 -0.01808 0.10424 0.000001000.00000 58 D12 0.03133 0.10739 0.000001000.00000 59 D13 -0.00451 0.15315 0.000001000.00000 60 D14 0.01467 0.06066 0.000001000.00000 61 D15 0.06407 0.06381 0.000001000.00000 62 D16 0.08263 0.16135 0.000001000.00000 63 D17 0.04722 0.08719 0.000001000.00000 64 D18 -0.00989 -0.00963 0.000001000.00000 65 D19 0.09193 0.12634 0.000001000.00000 66 D20 0.05652 0.05218 0.000001000.00000 67 D21 -0.00058 -0.04464 0.000001000.00000 68 D22 0.01495 0.30422 0.000001000.00000 69 D23 0.06691 0.28157 0.000001000.00000 70 D24 0.11837 0.29190 0.000001000.00000 71 D25 -0.06195 0.18678 0.000001000.00000 72 D26 -0.00998 0.16413 0.000001000.00000 73 D27 0.04148 0.17446 0.000001000.00000 74 D28 -0.01880 0.22032 0.000001000.00000 75 D29 0.03316 0.19767 0.000001000.00000 76 D30 0.08462 0.20801 0.000001000.00000 77 D31 -0.06764 0.00652 0.000001000.00000 78 D32 -0.07311 0.06038 0.000001000.00000 79 D33 0.02621 -0.09598 0.000001000.00000 80 D34 0.02074 -0.04212 0.000001000.00000 81 D35 -0.03458 0.04913 0.000001000.00000 82 D36 -0.04005 0.10300 0.000001000.00000 83 D37 -0.07274 0.28889 0.000001000.00000 84 D38 0.01411 0.09973 0.000001000.00000 85 D39 -0.06203 0.18900 0.000001000.00000 86 D40 -0.06701 0.23437 0.000001000.00000 87 D41 0.01985 0.04521 0.000001000.00000 88 D42 -0.05629 0.13448 0.000001000.00000 RFO step: Lambda0=2.331919338D-03 Lambda=-4.52269561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.06308605 RMS(Int)= 0.00719120 Iteration 2 RMS(Cart)= 0.01075631 RMS(Int)= 0.00035288 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00035270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60075 -0.03487 0.00000 -0.03526 -0.03480 2.56596 R2 6.20257 -0.00099 0.00000 0.00520 0.00500 6.20757 R3 2.03310 -0.00260 0.00000 -0.00250 -0.00250 2.03060 R4 2.02534 0.00022 0.00000 -0.00215 -0.00215 2.02319 R5 2.65260 0.01836 0.00000 0.00812 0.00813 2.66074 R6 2.03141 0.00021 0.00000 -0.00065 -0.00065 2.03076 R7 7.77915 -0.03090 0.00000 -0.26832 -0.26833 7.51082 R8 2.03692 -0.00109 0.00000 -0.00079 -0.00079 2.03612 R9 2.02077 -0.00196 0.00000 -0.00352 -0.00352 2.01726 R10 2.57837 -0.01027 0.00000 -0.01012 -0.01039 2.56797 R11 2.02583 0.00023 0.00000 -0.00154 -0.00154 2.02429 R12 2.03457 -0.00206 0.00000 -0.00154 -0.00154 2.03303 R13 2.69706 0.00584 0.00000 -0.00946 -0.00920 2.68787 R14 2.03297 -0.00009 0.00000 -0.00084 -0.00084 2.03213 R15 2.02141 -0.00127 0.00000 -0.00333 -0.00333 2.01807 R16 2.03825 -0.00137 0.00000 -0.00129 -0.00129 2.03696 A1 1.13061 -0.01713 0.00000 -0.05675 -0.05656 1.07405 A2 2.07889 0.01495 0.00000 0.04341 0.04334 2.12223 A3 2.13468 -0.01124 0.00000 -0.03347 -0.03377 2.10091 A4 2.24851 0.00741 0.00000 0.01942 0.02011 2.26862 A5 1.54986 -0.00091 0.00000 0.00015 -0.00067 1.54919 A6 2.04788 -0.00211 0.00000 -0.00413 -0.00416 2.04372 A7 2.18829 -0.00164 0.00000 -0.00203 -0.00231 2.18598 A8 2.04796 0.00176 0.00000 -0.00173 -0.00153 2.04643 A9 2.03000 0.00026 0.00000 0.00417 0.00425 2.03425 A10 0.92475 0.00941 0.00000 0.01390 0.01400 0.93875 A11 1.94620 0.00072 0.00000 0.02888 0.02955 1.97575 A12 2.23157 -0.00297 0.00000 -0.02494 -0.02535 2.20622 A13 2.20866 -0.00584 0.00000 -0.01325 -0.01394 2.19472 A14 1.79268 0.00077 0.00000 0.00313 0.00379 1.79647 A15 2.07025 0.00076 0.00000 -0.00600 -0.00622 2.06404 A16 0.87974 -0.01825 0.00000 -0.02652 -0.02713 0.85261 A17 1.70002 -0.00092 0.00000 -0.00675 -0.00650 1.69352 A18 2.29769 0.00564 0.00000 0.00153 0.00169 2.29938 A19 2.15418 -0.01191 0.00000 -0.03290 -0.03285 2.12133 A20 2.08691 0.01518 0.00000 0.03989 0.03979 2.12670 A21 2.02644 -0.00142 0.00000 -0.00252 -0.00272 2.02373 A22 2.18408 0.00202 0.00000 0.00143 0.00142 2.18550 A23 2.05008 0.00054 0.00000 0.00069 0.00066 2.05074 A24 2.04641 -0.00241 0.00000 -0.00236 -0.00231 2.04410 A25 1.07650 0.00282 0.00000 -0.03321 -0.03242 1.04408 A26 1.82800 0.00716 0.00000 0.01866 0.01772 1.84572 A27 2.18167 -0.00906 0.00000 -0.01192 -0.01116 2.17051 A28 2.19070 -0.00316 0.00000 -0.02802 -0.02757 2.16313 A29 1.96161 0.00149 0.00000 0.03270 0.03209 1.99370 A30 2.03562 0.00028 0.00000 0.00092 0.00105 2.03667 D1 1.00281 -0.00344 0.00000 -0.02155 -0.02131 0.98151 D2 -1.93413 -0.00572 0.00000 -0.02450 -0.02424 -1.95837 D3 3.13340 -0.00411 0.00000 -0.02848 -0.02879 3.10461 D4 0.19645 -0.00639 0.00000 -0.03143 -0.03173 0.16472 D5 -0.23672 0.00400 0.00000 0.00144 0.00093 -0.23578 D6 3.10952 0.00172 0.00000 -0.00151 -0.00200 3.10752 D7 2.57294 0.00436 0.00000 0.04159 0.04135 2.61429 D8 0.43093 0.01143 0.00000 0.08112 0.08084 0.51178 D9 -1.98796 0.01203 0.00000 0.06844 0.06833 -1.91963 D10 0.68565 -0.00155 0.00000 0.02877 0.02877 0.71442 D11 -1.45635 0.00552 0.00000 0.06830 0.06827 -1.38809 D12 2.40794 0.00612 0.00000 0.05562 0.05575 2.46369 D13 -1.49497 -0.00171 0.00000 0.02395 0.02421 -1.47076 D14 2.64621 0.00535 0.00000 0.06348 0.06370 2.70991 D15 0.22731 0.00595 0.00000 0.05080 0.05119 0.27850 D16 -1.28958 -0.00800 0.00000 0.00397 0.00381 -1.28577 D17 2.89405 -0.00037 0.00000 0.03891 0.03880 2.93285 D18 0.04192 0.00535 0.00000 0.04673 0.04643 0.08835 D19 1.64924 -0.00558 0.00000 0.00629 0.00613 1.65537 D20 -0.45031 0.00205 0.00000 0.04123 0.04112 -0.40919 D21 2.98074 0.00777 0.00000 0.04904 0.04875 3.02949 D22 2.38237 0.00276 0.00000 0.05887 0.05868 2.44105 D23 -1.66967 -0.00412 0.00000 0.03243 0.03215 -1.63752 D24 0.68979 -0.00175 0.00000 0.02035 0.02032 0.71010 D25 -2.31731 0.01505 0.00000 0.12079 0.12060 -2.19671 D26 -0.08616 0.00817 0.00000 0.09435 0.09407 0.00791 D27 2.27329 0.01053 0.00000 0.08227 0.08223 2.35553 D28 0.14556 0.01007 0.00000 0.09772 0.09777 0.24333 D29 2.37671 0.00318 0.00000 0.07128 0.07124 2.44795 D30 -1.54702 0.00555 0.00000 0.05920 0.05941 -1.48761 D31 0.91407 0.00166 0.00000 0.01446 0.01548 0.92955 D32 -2.14756 -0.00068 0.00000 0.01821 0.01913 -2.12843 D33 -0.30391 0.00817 0.00000 0.01529 0.01561 -0.28830 D34 2.91764 0.00584 0.00000 0.01904 0.01926 2.93690 D35 3.03436 -0.00331 0.00000 -0.01259 -0.01265 3.02171 D36 -0.02727 -0.00564 0.00000 -0.00884 -0.00900 -0.03627 D37 -1.58167 -0.01056 0.00000 0.02123 0.02139 -1.56028 D38 -0.04052 0.00294 0.00000 0.03789 0.03823 -0.00229 D39 2.62701 -0.00007 0.00000 0.05339 0.05356 2.68057 D40 1.48011 -0.00811 0.00000 0.01761 0.01788 1.49799 D41 3.02126 0.00539 0.00000 0.03427 0.03471 3.05597 D42 -0.59440 0.00238 0.00000 0.04977 0.05004 -0.54435 Item Value Threshold Converged? Maximum Force 0.034869 0.000450 NO RMS Force 0.008324 0.000300 NO Maximum Displacement 0.276826 0.001800 NO RMS Displacement 0.071254 0.001200 NO Predicted change in Energy=-2.056042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689667 -0.465413 0.106117 2 6 0 -1.248629 0.400298 -0.842448 3 6 0 -0.376005 0.073620 -1.898041 4 6 0 0.616895 0.480512 1.928927 5 6 0 1.017626 -0.418344 0.991847 6 6 0 1.550081 -0.089504 -0.285438 7 1 0 -2.330175 -0.144550 0.907024 8 1 0 -1.434259 1.446041 -0.678751 9 1 0 0.852898 -1.460265 1.200785 10 1 0 1.685724 0.910272 -0.635435 11 1 0 2.204092 -0.840103 -0.698678 12 1 0 -1.559182 -1.520410 -0.021146 13 1 0 -0.312751 0.842722 -2.649987 14 1 0 -0.008316 -0.899376 -2.138062 15 1 0 0.909878 1.509696 1.879680 16 1 0 0.121818 0.174738 2.833814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357846 0.000000 3 C 2.456199 1.408000 0.000000 4 C 3.088307 3.341727 3.974557 0.000000 5 C 2.848889 3.028321 3.245873 1.358914 0.000000 6 C 3.284903 2.895331 2.517322 2.469649 1.422357 7 H 1.074549 2.127734 3.425604 3.181228 3.360049 8 H 2.082044 1.074632 2.118987 3.455353 3.504079 9 H 2.941541 3.471730 3.669568 2.086266 1.075356 10 H 3.719634 2.985524 2.558298 2.811235 2.204455 11 H 3.993676 3.671586 2.988355 3.341785 2.107951 12 H 1.070626 2.111895 2.731955 3.541438 2.980041 13 H 3.347122 2.082979 1.077470 4.686352 4.077149 14 H 2.837535 2.214982 1.067487 4.339975 3.328706 15 H 3.715403 3.646903 4.241107 1.071207 2.125369 16 H 3.336406 3.929874 4.759045 1.075835 2.132384 6 7 8 9 10 6 C 0.000000 7 H 4.059727 0.000000 8 H 3.379183 2.418124 0.000000 9 H 2.138670 3.456784 4.148537 0.000000 10 H 1.067919 4.429365 3.165947 3.112033 0.000000 11 H 1.077913 4.860211 4.297028 2.412112 1.826614 12 H 3.432908 1.830005 3.041033 2.704600 4.100608 13 H 3.151235 4.206784 2.346816 4.635831 2.838465 14 H 2.552785 3.902992 3.108679 3.493449 2.898705 15 H 2.766774 3.765705 3.470533 3.047099 2.699453 16 H 3.440856 3.134762 4.046691 2.423736 3.875887 11 12 13 14 15 11 H 0.000000 12 H 3.883825 0.000000 13 H 3.601945 3.748172 0.000000 14 H 2.640093 2.696703 1.841101 0.000000 15 H 3.720817 4.346371 4.738941 4.773779 0.000000 16 H 4.224248 3.721570 5.541402 5.088243 1.820309 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 0.920882 1.404548 -0.461193 2 6 0 1.412744 0.483889 0.407258 3 6 0 1.736215 -0.847548 0.083057 4 6 0 -1.924120 0.651020 0.474647 5 6 0 -1.410602 -0.232146 -0.421436 6 6 0 -0.708308 -1.423465 -0.088808 7 1 0 0.662252 2.397542 -0.142242 8 1 0 1.388948 0.731575 1.452686 9 1 0 -1.475217 0.023951 -1.463851 10 1 0 -0.513174 -1.740838 0.912016 11 1 0 -0.766500 -2.195384 -0.838908 12 1 0 0.948588 1.222835 -1.515921 13 1 0 2.297397 -1.348030 0.854766 14 1 0 1.711751 -1.286656 -0.889627 15 1 0 -2.064154 0.387916 1.503555 16 1 0 -2.350759 1.589297 0.166369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6572415 2.6484757 1.9725697 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 216.5561073529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001832 0.004035 0.001858 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723658. 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) = -231.546994313 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010199934 0.019456730 -0.016047787 2 6 -0.012307991 -0.024187987 0.025937094 3 6 0.030183723 0.004708618 0.028586626 4 6 0.005694753 -0.021003144 -0.012701973 5 6 -0.006680772 0.023326733 0.007521546 6 6 -0.009329312 -0.000829631 -0.020920180 7 1 0.002044789 -0.000327203 -0.001299086 8 1 -0.004326091 0.000968029 -0.004889871 9 1 -0.000257368 -0.000653249 -0.001593737 10 1 0.010288273 0.004394802 0.012598076 11 1 -0.005172886 0.003817381 -0.009967737 12 1 0.004149158 -0.002339369 0.004040914 13 1 0.016821316 -0.003831681 -0.000068002 14 1 -0.016728885 -0.005879233 -0.003496543 15 1 -0.007648079 0.003860210 -0.006339637 16 1 0.003469306 -0.001481005 -0.001359703 ------------------------------------------------------------------- Cartesian Forces: Max 0.030183723 RMS 0.012055050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030959964 RMS 0.008488870 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 --- -0.01919 -0.00365 0.01139 0.01921 0.02061 Eigenvalues --- 0.02263 0.02534 0.02686 0.02782 0.02934 Eigenvalues --- 0.03177 0.03318 0.03853 0.04077 0.05828 Eigenvalues --- 0.07680 0.08922 0.10037 0.10656 0.10908 Eigenvalues --- 0.10998 0.11853 0.13248 0.13663 0.15605 Eigenvalues --- 0.15943 0.16770 0.21633 0.36028 0.36030 Eigenvalues --- 0.36030 0.36048 0.36057 0.36058 0.36059 Eigenvalues --- 0.36084 0.36368 0.36370 0.40116 0.42350 Eigenvalues --- 0.44151 0.451771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A1 D18 D21 D3 1 0.69643 0.20576 -0.18728 -0.17251 0.16848 D11 D4 D14 A16 A10 1 -0.15322 0.15019 -0.14071 0.13964 -0.13882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04481 0.03710 -0.06181 -0.01919 2 R2 -0.63357 0.07772 0.00635 -0.00365 3 R3 0.00210 0.00497 -0.00092 0.01139 4 R4 0.00208 -0.00939 0.00617 0.01921 5 R5 -0.03050 -0.03770 -0.00047 0.02061 6 R6 0.00016 -0.00325 0.00354 0.02263 7 R7 0.64869 0.69643 -0.00272 0.02534 8 R8 -0.00162 0.00538 0.01104 0.02686 9 R9 -0.00063 -0.00466 0.00303 0.02782 10 R10 -0.04785 0.02730 0.00642 0.02934 11 R11 -0.00088 -0.00756 -0.00144 0.03177 12 R12 -0.00151 0.00624 0.00236 0.03318 13 R13 0.02649 -0.03504 -0.00128 0.03853 14 R14 0.00011 -0.00119 -0.01008 0.04077 15 R15 0.00227 -0.00718 -0.01101 0.05828 16 R16 0.00187 0.00596 0.01504 0.07680 17 A1 0.08673 0.20576 -0.00443 0.08922 18 A2 0.01020 -0.08110 0.00283 0.10037 19 A3 -0.00447 0.03759 0.00113 0.10656 20 A4 -0.03462 -0.05722 -0.01207 0.10908 21 A5 0.01398 -0.00149 0.00605 0.10998 22 A6 -0.01934 0.01500 0.00149 0.11853 23 A7 -0.03983 0.03514 -0.00281 0.13248 24 A8 0.01976 -0.03227 -0.00308 0.13663 25 A9 0.02091 0.00026 0.01115 0.15605 26 A10 -0.07681 -0.13882 -0.00174 0.15943 27 A11 -0.00290 -0.02002 0.02221 0.16770 28 A12 0.00554 0.05554 0.00185 0.21633 29 A13 0.03200 0.06591 -0.00215 0.36028 30 A14 -0.01175 -0.06276 -0.00005 0.36030 31 A15 0.01166 0.01293 -0.00032 0.36030 32 A16 -0.07998 0.13964 -0.00290 0.36048 33 A17 -0.00277 0.02124 -0.00056 0.36057 34 A18 0.03158 -0.01890 0.00007 0.36058 35 A19 0.00862 0.05094 -0.00017 0.36059 36 A20 -0.01219 -0.07880 0.00239 0.36084 37 A21 0.01154 0.00481 0.00036 0.36368 38 A22 0.01765 0.03392 0.00077 0.36370 39 A23 -0.00534 -0.02368 0.00260 0.40116 40 A24 -0.01194 -0.00936 -0.01795 0.42350 41 A25 0.09704 -0.00310 0.01843 0.44151 42 A26 0.00897 -0.11217 0.01575 0.45177 43 A27 -0.02764 0.04285 0.000001000.00000 44 A28 -0.01133 0.07448 0.000001000.00000 45 A29 -0.00253 -0.02396 0.000001000.00000 46 A30 -0.01518 0.00668 0.000001000.00000 47 D1 0.09271 0.13644 0.000001000.00000 48 D2 0.08467 0.11814 0.000001000.00000 49 D3 0.08216 0.16848 0.000001000.00000 50 D4 0.07411 0.15019 0.000001000.00000 51 D5 -0.00200 -0.00132 0.000001000.00000 52 D6 -0.01005 -0.01961 0.000001000.00000 53 D7 0.04108 0.04233 0.000001000.00000 54 D8 0.06019 -0.10095 0.000001000.00000 55 D9 0.10795 -0.01065 0.000001000.00000 56 D10 -0.04327 -0.00994 0.000001000.00000 57 D11 -0.02415 -0.15322 0.000001000.00000 58 D12 0.02360 -0.06292 0.000001000.00000 59 D13 -0.01033 0.00256 0.000001000.00000 60 D14 0.00878 -0.14071 0.000001000.00000 61 D15 0.05654 -0.05041 0.000001000.00000 62 D16 0.08189 0.08304 0.000001000.00000 63 D17 0.04749 0.00195 0.000001000.00000 64 D18 -0.01002 -0.18728 0.000001000.00000 65 D19 0.08983 0.09781 0.000001000.00000 66 D20 0.05543 0.01672 0.000001000.00000 67 D21 -0.00208 -0.17251 0.000001000.00000 68 D22 0.00699 0.09134 0.000001000.00000 69 D23 0.06107 0.07401 0.000001000.00000 70 D24 0.11008 0.09149 0.000001000.00000 71 D25 -0.07010 -0.07430 0.000001000.00000 72 D26 -0.01603 -0.09163 0.000001000.00000 73 D27 0.03298 -0.07414 0.000001000.00000 74 D28 -0.02766 -0.05944 0.000001000.00000 75 D29 0.02642 -0.07677 0.000001000.00000 76 D30 0.07543 -0.05929 0.000001000.00000 77 D31 -0.07098 0.06145 0.000001000.00000 78 D32 -0.07568 0.04925 0.000001000.00000 79 D33 0.02163 -0.05090 0.000001000.00000 80 D34 0.01693 -0.06309 0.000001000.00000 81 D35 -0.03771 0.11726 0.000001000.00000 82 D36 -0.04241 0.10507 0.000001000.00000 83 D37 -0.07458 0.10740 0.000001000.00000 84 D38 0.01018 -0.08920 0.000001000.00000 85 D39 -0.06342 0.04755 0.000001000.00000 86 D40 -0.06962 0.11893 0.000001000.00000 87 D41 0.01514 -0.07768 0.000001000.00000 88 D42 -0.05846 0.05907 0.000001000.00000 RFO step: Lambda0=5.295046247D-02 Lambda=-2.03657919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.06020191 RMS(Int)= 0.00804445 Iteration 2 RMS(Cart)= 0.01303338 RMS(Int)= 0.00057437 Iteration 3 RMS(Cart)= 0.00002580 RMS(Int)= 0.00057410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56596 -0.02394 0.00000 -0.00366 -0.00379 2.56216 R2 6.20757 -0.00227 0.00000 0.03385 0.03402 6.24159 R3 2.03060 -0.00228 0.00000 -0.00059 -0.00059 2.03001 R4 2.02319 0.00233 0.00000 -0.00173 -0.00173 2.02146 R5 2.66074 0.01970 0.00000 0.00237 0.00268 2.66342 R6 2.03076 0.00094 0.00000 -0.00019 -0.00019 2.03057 R7 7.51082 -0.03096 0.00000 0.27758 0.27718 7.78801 R8 2.03612 -0.00170 0.00000 -0.00027 -0.00027 2.03585 R9 2.01726 0.00038 0.00000 -0.00064 -0.00064 2.01662 R10 2.56797 -0.00963 0.00000 0.00435 0.00487 2.57285 R11 2.02429 0.00191 0.00000 -0.00116 -0.00116 2.02312 R12 2.03303 -0.00232 0.00000 -0.00004 -0.00004 2.03300 R13 2.68787 0.01435 0.00000 -0.00254 -0.00244 2.68543 R14 2.03213 0.00036 0.00000 -0.00011 -0.00011 2.03202 R15 2.01807 0.00129 0.00000 -0.00100 -0.00100 2.01707 R16 2.03696 -0.00198 0.00000 -0.00080 -0.00080 2.03617 A1 1.07405 -0.02185 0.00000 0.03358 0.03441 1.10845 A2 2.12223 0.01446 0.00000 0.00321 0.00232 2.12455 A3 2.10091 -0.00925 0.00000 -0.01537 -0.01674 2.08417 A4 2.26862 0.00986 0.00000 0.00330 0.00269 2.27131 A5 1.54919 0.00101 0.00000 0.01872 0.01945 1.56864 A6 2.04372 -0.00354 0.00000 -0.00149 -0.00217 2.04155 A7 2.18598 -0.00503 0.00000 -0.00052 0.00073 2.18672 A8 2.04643 0.00513 0.00000 -0.00346 -0.00413 2.04230 A9 2.03425 -0.00005 0.00000 0.00536 0.00477 2.03902 A10 0.93875 0.01348 0.00000 -0.04085 -0.03974 0.89901 A11 1.97575 -0.00290 0.00000 -0.00750 -0.00733 1.96842 A12 2.20622 -0.00078 0.00000 0.02106 0.01908 2.22530 A13 2.19472 -0.00783 0.00000 0.02150 0.02075 2.21548 A14 1.79647 0.00226 0.00000 -0.02842 -0.02706 1.76941 A15 2.06404 0.00119 0.00000 0.00476 0.00424 2.06828 A16 0.85261 -0.02128 0.00000 0.01060 0.01152 0.86413 A17 1.69352 -0.00090 0.00000 0.01308 0.01239 1.70591 A18 2.29938 0.00850 0.00000 0.01493 0.01507 2.31445 A19 2.12133 -0.01043 0.00000 -0.00162 -0.00229 2.11904 A20 2.12670 0.01456 0.00000 -0.01019 -0.01060 2.11610 A21 2.02373 -0.00235 0.00000 0.00319 0.00255 2.02628 A22 2.18550 -0.00028 0.00000 0.02261 0.02217 2.20767 A23 2.05074 0.00198 0.00000 -0.01080 -0.01054 2.04021 A24 2.04410 -0.00166 0.00000 -0.01148 -0.01131 2.03279 A25 1.04408 0.00661 0.00000 0.02165 0.02223 1.06631 A26 1.84572 0.00840 0.00000 -0.04441 -0.04420 1.80152 A27 2.17051 -0.00976 0.00000 0.01119 0.01056 2.18107 A28 2.16313 -0.00125 0.00000 0.03192 0.03217 2.19530 A29 1.99370 -0.00183 0.00000 -0.00952 -0.00995 1.98375 A30 2.03667 0.00009 0.00000 -0.00405 -0.00480 2.03186 D1 0.98151 -0.00647 0.00000 0.07039 0.07026 1.05177 D2 -1.95837 -0.00687 0.00000 0.06142 0.06128 -1.89709 D3 3.10461 -0.00683 0.00000 0.08657 0.08677 -3.09181 D4 0.16472 -0.00723 0.00000 0.07760 0.07780 0.24252 D5 -0.23578 0.00279 0.00000 0.00419 0.00446 -0.23132 D6 3.10752 0.00239 0.00000 -0.00478 -0.00451 3.10301 D7 2.61429 0.00257 0.00000 0.07219 0.07150 2.68579 D8 0.51178 0.00838 0.00000 0.01299 0.01320 0.52498 D9 -1.91963 0.00864 0.00000 0.06737 0.06719 -1.85244 D10 0.71442 0.00138 0.00000 0.04531 0.04475 0.75918 D11 -1.38809 0.00720 0.00000 -0.01390 -0.01355 -1.40164 D12 2.46369 0.00746 0.00000 0.04049 0.04044 2.50413 D13 -1.47076 -0.00017 0.00000 0.02664 0.02630 -1.44446 D14 2.70991 0.00565 0.00000 -0.03256 -0.03200 2.67791 D15 0.27850 0.00591 0.00000 0.02182 0.02199 0.30049 D16 -1.28577 -0.00887 0.00000 0.03704 0.03782 -1.24795 D17 2.93285 -0.00213 0.00000 0.00960 0.00941 2.94226 D18 0.08835 0.00738 0.00000 -0.06196 -0.06225 0.02610 D19 1.65537 -0.00793 0.00000 0.04505 0.04586 1.70124 D20 -0.40919 -0.00119 0.00000 0.01760 0.01746 -0.39174 D21 3.02949 0.00832 0.00000 -0.05396 -0.05420 2.97529 D22 2.44105 0.00149 0.00000 0.12472 0.12580 2.56685 D23 -1.63752 -0.00196 0.00000 0.10425 0.10525 -1.53227 D24 0.71010 0.00173 0.00000 0.14330 0.14415 0.85425 D25 -2.19671 0.01173 0.00000 0.07228 0.07230 -2.12441 D26 0.00791 0.00828 0.00000 0.05181 0.05175 0.05965 D27 2.35553 0.01197 0.00000 0.09087 0.09064 2.44617 D28 0.24333 0.00747 0.00000 0.06703 0.06689 0.31022 D29 2.44795 0.00401 0.00000 0.04656 0.04633 2.49429 D30 -1.48761 0.00770 0.00000 0.08562 0.08523 -1.40238 D31 0.92955 -0.00413 0.00000 0.01913 0.01877 0.94832 D32 -2.12843 -0.00465 0.00000 0.01495 0.01444 -2.11399 D33 -0.28830 0.00606 0.00000 -0.01464 -0.01493 -0.30323 D34 2.93690 0.00554 0.00000 -0.01882 -0.01926 2.91765 D35 3.02171 -0.00673 0.00000 0.04812 0.04802 3.06973 D36 -0.03627 -0.00725 0.00000 0.04394 0.04369 0.00742 D37 -1.56028 -0.01192 0.00000 0.06278 0.06180 -1.49848 D38 -0.00229 0.00458 0.00000 -0.00092 -0.00141 -0.00370 D39 2.68057 -0.00261 0.00000 0.04108 0.04087 2.72144 D40 1.49799 -0.01124 0.00000 0.06697 0.06614 1.56412 D41 3.05597 0.00526 0.00000 0.00326 0.00293 3.05890 D42 -0.54435 -0.00193 0.00000 0.04527 0.04521 -0.49914 Item Value Threshold Converged? Maximum Force 0.030960 0.000450 NO RMS Force 0.008489 0.000300 NO Maximum Displacement 0.199252 0.001800 NO RMS Displacement 0.068403 0.001200 NO Predicted change in Energy= 1.161771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678365 -0.411897 0.101826 2 6 0 -1.259119 0.413761 -0.888536 3 6 0 -0.449443 0.033341 -1.977651 4 6 0 0.607927 0.443754 1.984433 5 6 0 1.065032 -0.414924 1.031863 6 6 0 1.588080 -0.063457 -0.241841 7 1 0 -2.332796 -0.070898 0.882482 8 1 0 -1.413836 1.467224 -0.743972 9 1 0 0.958338 -1.465878 1.232796 10 1 0 1.688985 0.928438 -0.622999 11 1 0 2.247912 -0.806505 -0.658361 12 1 0 -1.575727 -1.469954 -0.017590 13 1 0 -0.397715 0.789569 -2.743206 14 1 0 -0.070815 -0.939994 -2.196895 15 1 0 0.853812 1.485461 1.960909 16 1 0 0.167762 0.081891 2.896950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355838 0.000000 3 C 2.456158 1.409421 0.000000 4 C 3.082772 3.426472 4.121235 0.000000 5 C 2.896758 3.126712 3.398787 1.361493 0.000000 6 C 3.302905 2.958461 2.678415 2.484805 1.421066 7 H 1.074236 2.127012 3.426112 3.182297 3.418465 8 H 2.077606 1.074533 2.123214 3.546718 3.583414 9 H 3.056497 3.598640 3.812673 2.081932 1.075296 10 H 3.696067 3.004449 2.684986 2.863966 2.220924 11 H 4.018614 3.720389 3.117947 3.352173 2.099857 12 H 1.069710 2.099327 2.714821 3.526857 3.031180 13 H 3.343321 2.079194 1.077326 4.845768 4.223929 14 H 2.854334 2.226325 1.067149 4.456339 3.462763 15 H 3.669888 3.705719 4.395382 1.070592 2.125842 16 H 3.385961 4.059068 4.913760 1.075815 2.128490 6 7 8 9 10 6 C 0.000000 7 H 4.078900 0.000000 8 H 3.406849 2.419847 0.000000 9 H 2.130238 3.591692 4.258862 0.000000 10 H 1.067388 4.409066 3.151574 3.116178 0.000000 11 H 1.077492 4.888579 4.311099 2.382069 1.823095 12 H 3.469611 1.827742 3.029993 2.825768 4.095991 13 H 3.305731 4.198875 2.342788 4.768072 2.978065 14 H 2.709703 3.918475 3.115989 3.619184 3.010827 15 H 2.791130 3.706714 3.529723 3.041624 2.772070 16 H 3.448251 3.214687 4.204392 2.406243 3.926933 11 12 13 14 15 11 H 0.000000 12 H 3.933316 0.000000 13 H 3.727381 3.731239 0.000000 14 H 2.785930 2.700924 1.843016 0.000000 15 H 3.749294 4.307157 4.917243 4.901541 0.000000 16 H 4.213848 3.733968 5.712436 5.200810 1.821221 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 0.893289 1.398317 -0.444712 2 6 0 1.453767 0.493796 0.395528 3 6 0 1.857863 -0.808300 0.038148 4 6 0 -1.967857 0.669917 0.442285 5 6 0 -1.470143 -0.276045 -0.400982 6 6 0 -0.744029 -1.440195 -0.030926 7 1 0 0.647528 2.392918 -0.121673 8 1 0 1.433786 0.724508 1.444810 9 1 0 -1.576374 -0.092320 -1.455128 10 1 0 -0.488852 -1.726191 0.965271 11 1 0 -0.798591 -2.233278 -0.758272 12 1 0 0.923457 1.224426 -1.499762 13 1 0 2.451697 -1.284769 0.800361 14 1 0 1.807324 -1.262498 -0.926195 15 1 0 -2.087011 0.477511 1.488683 16 1 0 -2.450298 1.554753 0.065863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7055483 2.4966230 1.8777487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2720545174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.008261 -0.004753 -0.006366 Ang= 1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723364. 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) = -231.535039742 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014580431 0.012244390 -0.009261897 2 6 -0.000472742 -0.020122016 0.015876679 3 6 0.020264577 0.015958075 0.030573353 4 6 0.004546821 -0.017280052 -0.012644162 5 6 -0.004736822 0.019676378 -0.005073761 6 6 -0.004216518 -0.008939812 -0.009178820 7 1 0.003664860 0.000208627 -0.000130495 8 1 -0.005579386 0.001115459 -0.006818775 9 1 0.000707350 -0.001146861 -0.001302012 10 1 0.006282518 0.005060685 0.012126094 11 1 -0.005030170 0.003396678 -0.010026460 12 1 0.004592945 -0.003534195 0.005625886 13 1 0.016121547 -0.004618992 -0.001314888 14 1 -0.014523726 -0.005888838 -0.000104084 15 1 -0.008538383 0.004158465 -0.006100289 16 1 0.001497560 -0.000287990 -0.002246368 ------------------------------------------------------------------- Cartesian Forces: Max 0.030573353 RMS 0.010181628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032452669 RMS 0.006370287 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 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03211 -0.00154 0.01148 0.01693 0.02048 Eigenvalues --- 0.02181 0.02378 0.02524 0.02906 0.02994 Eigenvalues --- 0.03151 0.03594 0.03872 0.04192 0.05972 Eigenvalues --- 0.07113 0.08854 0.09971 0.10796 0.10878 Eigenvalues --- 0.11017 0.11855 0.13382 0.13508 0.15841 Eigenvalues --- 0.15974 0.17745 0.21552 0.36021 0.36030 Eigenvalues --- 0.36030 0.36044 0.36057 0.36059 0.36059 Eigenvalues --- 0.36159 0.36368 0.36376 0.40604 0.42719 Eigenvalues --- 0.44392 0.453381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A1 D18 D21 D37 1 0.58081 0.21750 -0.21392 -0.20182 0.17337 D40 A16 D3 A10 D23 1 0.17095 0.16653 0.16163 -0.15848 0.15717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04608 0.06095 -0.05033 -0.03211 2 R2 -0.63855 0.05372 0.01626 -0.00154 3 R3 0.00223 0.00338 -0.00148 0.01148 4 R4 0.00232 -0.00501 0.01052 0.01693 5 R5 -0.03340 -0.04946 -0.00073 0.02048 6 R6 0.00020 -0.00247 0.00573 0.02181 7 R7 0.64209 0.58081 0.00807 0.02378 8 R8 -0.00161 0.00446 0.00535 0.02524 9 R9 -0.00043 -0.00457 -0.00267 0.02906 10 R10 -0.04636 0.04166 -0.00318 0.02994 11 R11 -0.00072 -0.00543 0.00065 0.03151 12 R12 -0.00148 0.00430 -0.00606 0.03594 13 R13 0.02833 -0.05563 -0.00572 0.03872 14 R14 0.00014 0.00047 -0.00493 0.04192 15 R15 0.00251 -0.00736 -0.00477 0.05972 16 R16 0.00195 0.00544 0.00991 0.07113 17 A1 0.09023 0.21750 -0.00374 0.08854 18 A2 0.00579 -0.09558 0.00099 0.09971 19 A3 -0.00542 0.05168 0.00272 0.10796 20 A4 -0.03607 -0.05297 -0.00029 0.10878 21 A5 0.01647 -0.01500 0.00321 0.11017 22 A6 -0.02005 0.00750 -0.00015 0.11855 23 A7 -0.03651 0.05502 -0.00590 0.13382 24 A8 0.01816 -0.03200 -0.00299 0.13508 25 A9 0.01942 -0.02042 0.00007 0.15841 26 A10 -0.07411 -0.15848 0.00053 0.15974 27 A11 -0.00075 -0.00975 0.00906 0.17745 28 A12 0.00059 0.04024 0.00625 0.21552 29 A13 0.03102 0.08586 -0.00303 0.36021 30 A14 -0.00805 -0.08069 -0.00009 0.36030 31 A15 0.01007 0.01318 -0.00040 0.36030 32 A16 -0.08108 0.16653 -0.00130 0.36044 33 A17 -0.00278 0.00788 -0.00028 0.36057 34 A18 0.02947 -0.01646 0.00016 0.36059 35 A19 0.01118 0.06398 0.00026 0.36059 36 A20 -0.01080 -0.09767 0.00345 0.36159 37 A21 0.01101 0.00173 0.00005 0.36368 38 A22 0.00888 0.05078 0.00150 0.36376 39 A23 -0.00096 -0.03051 0.00078 0.40604 40 A24 -0.00755 -0.02031 -0.00620 0.42719 41 A25 0.10009 -0.02971 0.00139 0.44392 42 A26 0.00407 -0.14183 0.00607 0.45338 43 A27 -0.02614 0.05820 0.000001000.00000 44 A28 -0.01071 0.08126 0.000001000.00000 45 A29 -0.00227 -0.02105 0.000001000.00000 46 A30 -0.01477 0.01185 0.000001000.00000 47 D1 0.09128 0.11570 0.000001000.00000 48 D2 0.08197 0.10240 0.000001000.00000 49 D3 0.08462 0.16163 0.000001000.00000 50 D4 0.07530 0.14833 0.000001000.00000 51 D5 -0.00083 0.01129 0.000001000.00000 52 D6 -0.01014 -0.00201 0.000001000.00000 53 D7 0.03770 0.06640 0.000001000.00000 54 D8 0.06074 -0.10121 0.000001000.00000 55 D9 0.10754 -0.00456 0.000001000.00000 56 D10 -0.04230 0.02623 0.000001000.00000 57 D11 -0.01926 -0.14137 0.000001000.00000 58 D12 0.02754 -0.04473 0.000001000.00000 59 D13 -0.00830 0.06367 0.000001000.00000 60 D14 0.01474 -0.10393 0.000001000.00000 61 D15 0.06154 -0.00729 0.000001000.00000 62 D16 0.08308 0.12789 0.000001000.00000 63 D17 0.04493 0.01585 0.000001000.00000 64 D18 -0.00833 -0.21392 0.000001000.00000 65 D19 0.09226 0.13999 0.000001000.00000 66 D20 0.05412 0.02796 0.000001000.00000 67 D21 0.00086 -0.20182 0.000001000.00000 68 D22 0.01134 0.14842 0.000001000.00000 69 D23 0.06469 0.15717 0.000001000.00000 70 D24 0.11499 0.15266 0.000001000.00000 71 D25 -0.06843 -0.04939 0.000001000.00000 72 D26 -0.01507 -0.04064 0.000001000.00000 73 D27 0.03523 -0.04516 0.000001000.00000 74 D28 -0.02535 -0.03687 0.000001000.00000 75 D29 0.02801 -0.02812 0.000001000.00000 76 D30 0.07831 -0.03263 0.000001000.00000 77 D31 -0.06625 0.04850 0.000001000.00000 78 D32 -0.07174 0.05051 0.000001000.00000 79 D33 0.02557 -0.04783 0.000001000.00000 80 D34 0.02007 -0.04582 0.000001000.00000 81 D35 -0.03553 0.11938 0.000001000.00000 82 D36 -0.04102 0.12138 0.000001000.00000 83 D37 -0.07532 0.17337 0.000001000.00000 84 D38 0.01335 -0.09378 0.000001000.00000 85 D39 -0.06601 0.10360 0.000001000.00000 86 D40 -0.06959 0.17095 0.000001000.00000 87 D41 0.01907 -0.09620 0.000001000.00000 88 D42 -0.06028 0.10118 0.000001000.00000 RFO step: Lambda0=3.677790459D-02 Lambda=-2.26683181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.11719229 RMS(Int)= 0.01047270 Iteration 2 RMS(Cart)= 0.01254539 RMS(Int)= 0.00287103 Iteration 3 RMS(Cart)= 0.00013323 RMS(Int)= 0.00286990 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00286990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56216 -0.00915 0.00000 0.03115 0.02952 2.59168 R2 6.24159 -0.00267 0.00000 0.03913 0.04124 6.28283 R3 2.03001 -0.00226 0.00000 -0.00409 -0.00409 2.02592 R4 2.02146 0.00331 0.00000 0.00618 0.00618 2.02764 R5 2.66342 0.00969 0.00000 -0.01418 -0.01291 2.65051 R6 2.03057 0.00098 0.00000 0.00139 0.00139 2.03196 R7 7.78801 -0.03245 0.00000 0.16298 0.16095 7.94896 R8 2.03585 -0.00153 0.00000 -0.00235 -0.00235 2.03350 R9 2.01662 0.00024 0.00000 -0.00055 -0.00055 2.01607 R10 2.57285 -0.00236 0.00000 0.02715 0.02928 2.60213 R11 2.02312 0.00222 0.00000 0.00283 0.00283 2.02596 R12 2.03300 -0.00242 0.00000 -0.00403 -0.00403 2.02896 R13 2.68543 0.00341 0.00000 -0.03574 -0.03645 2.64898 R14 2.03202 0.00081 0.00000 0.00286 0.00286 2.03487 R15 2.01707 0.00097 0.00000 -0.00121 -0.00121 2.01586 R16 2.03617 -0.00155 0.00000 -0.00238 -0.00238 2.03379 A1 1.10845 -0.01631 0.00000 0.05449 0.05589 1.16434 A2 2.12455 0.01085 0.00000 0.00200 0.00077 2.12533 A3 2.08417 -0.00575 0.00000 0.00823 0.00789 2.09206 A4 2.27131 0.00737 0.00000 0.01177 0.00924 2.28055 A5 1.56864 -0.00106 0.00000 -0.01194 -0.01125 1.55739 A6 2.04155 -0.00269 0.00000 -0.02248 -0.02225 2.01929 A7 2.18672 -0.00046 0.00000 0.03471 0.03717 2.22389 A8 2.04230 0.00404 0.00000 -0.00020 -0.00188 2.04043 A9 2.03902 -0.00343 0.00000 -0.02966 -0.03084 2.00818 A10 0.89901 0.00891 0.00000 -0.08451 -0.07866 0.82035 A11 1.96842 0.00070 0.00000 0.00563 0.00638 1.97480 A12 2.22530 -0.00299 0.00000 0.01864 0.00630 2.23160 A13 2.21548 -0.00389 0.00000 0.06162 0.05864 2.27411 A14 1.76941 -0.00046 0.00000 -0.08866 -0.08303 1.68639 A15 2.06828 0.00100 0.00000 0.01022 0.00766 2.07593 A16 0.86413 -0.01408 0.00000 0.05976 0.06169 0.92582 A17 1.70591 -0.00186 0.00000 -0.01444 -0.01817 1.68774 A18 2.31445 0.00461 0.00000 0.01767 0.02135 2.33581 A19 2.11904 -0.00712 0.00000 0.01777 0.01709 2.13613 A20 2.11610 0.01023 0.00000 -0.02513 -0.02644 2.08966 A21 2.02628 -0.00096 0.00000 -0.00456 -0.00446 2.02182 A22 2.20767 0.00207 0.00000 0.05829 0.05911 2.26678 A23 2.04021 0.00079 0.00000 -0.02372 -0.02382 2.01638 A24 2.03279 -0.00281 0.00000 -0.03444 -0.03517 1.99762 A25 1.06631 0.00196 0.00000 -0.02454 -0.02225 1.04407 A26 1.80152 0.00510 0.00000 -0.11222 -0.10538 1.69614 A27 2.18107 -0.00612 0.00000 0.02705 0.02290 2.20397 A28 2.19530 -0.00289 0.00000 0.05591 0.04874 2.24404 A29 1.98375 0.00113 0.00000 0.00298 0.00054 1.98429 A30 2.03186 0.00053 0.00000 0.00734 0.00141 2.03327 D1 1.05177 -0.00652 0.00000 0.07031 0.07279 1.12456 D2 -1.89709 -0.00716 0.00000 0.04335 0.04540 -1.85169 D3 -3.09181 -0.00664 0.00000 0.10657 0.10794 -2.98386 D4 0.24252 -0.00728 0.00000 0.07961 0.08055 0.32307 D5 -0.23132 0.00294 0.00000 0.05186 0.05225 -0.17907 D6 3.10301 0.00230 0.00000 0.02490 0.02486 3.12787 D7 2.68579 0.00121 0.00000 0.13482 0.13590 2.82169 D8 0.52498 0.00728 0.00000 0.01171 0.01342 0.53840 D9 -1.85244 0.00656 0.00000 0.11181 0.11205 -1.74039 D10 0.75918 0.00008 0.00000 0.09581 0.09546 0.85464 D11 -1.40164 0.00615 0.00000 -0.02729 -0.02701 -1.42865 D12 2.50413 0.00543 0.00000 0.07280 0.07162 2.57575 D13 -1.44446 0.00053 0.00000 0.13353 0.13369 -1.31077 D14 2.67791 0.00660 0.00000 0.01043 0.01122 2.68912 D15 0.30049 0.00588 0.00000 0.11052 0.10985 0.41034 D16 -1.24795 -0.00611 0.00000 0.10554 0.10836 -1.13959 D17 2.94226 -0.00091 0.00000 0.03288 0.03244 2.97471 D18 0.02610 0.00563 0.00000 -0.14906 -0.14777 -0.12167 D19 1.70124 -0.00473 0.00000 0.13536 0.13802 1.83926 D20 -0.39174 0.00047 0.00000 0.06270 0.06211 -0.32963 D21 2.97529 0.00701 0.00000 -0.11924 -0.11811 2.85718 D22 2.56685 -0.00047 0.00000 0.24772 0.25219 2.81904 D23 -1.53227 -0.00245 0.00000 0.26005 0.26576 -1.26650 D24 0.85425 -0.00151 0.00000 0.25118 0.25555 1.10980 D25 -2.12441 0.01014 0.00000 0.14585 0.14499 -1.97942 D26 0.05965 0.00816 0.00000 0.15818 0.15857 0.21822 D27 2.44617 0.00910 0.00000 0.14931 0.14835 2.59452 D28 0.31022 0.00661 0.00000 0.11331 0.11008 0.42030 D29 2.49429 0.00463 0.00000 0.12564 0.12366 2.61794 D30 -1.40238 0.00556 0.00000 0.11677 0.11344 -1.28894 D31 0.94832 -0.00182 0.00000 0.03089 0.02592 0.97424 D32 -2.11399 -0.00250 0.00000 0.03075 0.02596 -2.08802 D33 -0.30323 0.00635 0.00000 0.01837 0.01593 -0.28730 D34 2.91765 0.00568 0.00000 0.01823 0.01598 2.93362 D35 3.06973 -0.00478 0.00000 0.08140 0.07985 -3.13361 D36 0.00742 -0.00545 0.00000 0.08126 0.07989 0.08731 D37 -1.49848 -0.00728 0.00000 0.18150 0.17769 -1.32079 D38 -0.00370 0.00299 0.00000 -0.02558 -0.02886 -0.03257 D39 2.72144 -0.00012 0.00000 0.15622 0.15542 2.87686 D40 1.56412 -0.00646 0.00000 0.18204 0.17804 1.74216 D41 3.05890 0.00380 0.00000 -0.02503 -0.02851 3.03039 D42 -0.49914 0.00069 0.00000 0.15676 0.15577 -0.34337 Item Value Threshold Converged? Maximum Force 0.032453 0.000450 NO RMS Force 0.006370 0.000300 NO Maximum Displacement 0.524830 0.001800 NO RMS Displacement 0.123569 0.001200 NO Predicted change in Energy= 7.308952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617615 -0.293009 0.164289 2 6 0 -1.245099 0.444798 -0.930137 3 6 0 -0.549898 -0.002646 -2.063165 4 6 0 0.501285 0.347386 1.994713 5 6 0 1.130150 -0.420040 1.039891 6 6 0 1.678460 -0.046846 -0.195046 7 1 0 -2.269855 0.103594 0.917033 8 1 0 -1.369676 1.510756 -0.863725 9 1 0 1.150185 -1.478868 1.234820 10 1 0 1.691075 0.916334 -0.653382 11 1 0 2.329846 -0.790014 -0.621283 12 1 0 -1.525419 -1.361844 0.144689 13 1 0 -0.519163 0.725017 -2.855325 14 1 0 -0.105528 -0.959239 -2.223308 15 1 0 0.576084 1.416711 2.012762 16 1 0 0.145199 -0.112156 2.897383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371458 0.000000 3 C 2.487143 1.402591 0.000000 4 C 2.872333 3.407945 4.206409 0.000000 5 C 2.886699 3.204803 3.553271 1.376989 0.000000 6 C 3.324730 3.054385 2.908161 2.517182 1.401780 7 H 1.072071 2.139763 3.442545 2.983294 3.442284 8 H 2.090898 1.075266 2.097875 3.608959 3.687934 9 H 3.195782 3.758313 3.993272 2.081758 1.076808 10 H 3.616425 2.986646 2.802494 2.958328 2.228835 11 H 4.055439 3.794783 3.315403 3.388325 2.082222 12 H 1.072983 2.120799 2.770141 3.232891 2.956421 13 H 3.370614 2.076500 1.076083 4.970592 4.382247 14 H 2.903600 2.223114 1.066856 4.457263 3.530737 15 H 3.339508 3.594715 4.460447 1.072090 2.151075 16 H 3.257304 4.110114 5.010208 1.073680 2.124900 6 7 8 9 10 6 C 0.000000 7 H 4.104698 0.000000 8 H 3.487748 2.441624 0.000000 9 H 2.091478 3.781779 4.437504 0.000000 10 H 1.066746 4.337709 3.125024 3.097558 0.000000 11 H 1.076234 4.931754 4.363345 2.304612 1.822274 12 H 3.479868 1.816097 3.048440 2.891529 4.021548 13 H 3.535873 4.204970 2.303743 4.936914 3.125749 14 H 2.851126 3.959252 3.089890 3.715572 3.034836 15 H 2.869085 3.320280 3.474046 3.052731 2.932900 16 H 3.452285 3.130626 4.367450 2.375293 4.006926 11 12 13 14 15 11 H 0.000000 12 H 3.971998 0.000000 13 H 3.924680 3.790465 0.000000 14 H 2.919960 2.790268 1.845876 0.000000 15 H 3.857915 3.953021 5.037487 4.904490 0.000000 16 H 4.196806 3.453985 5.851144 5.196335 1.818145 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 0.766891 1.390251 -0.417289 2 6 0 1.486138 0.506521 0.345994 3 6 0 2.001548 -0.736994 -0.048065 4 6 0 -1.913654 0.739132 0.383345 5 6 0 -1.520892 -0.368230 -0.334698 6 6 0 -0.802241 -1.498703 0.078290 7 1 0 0.537123 2.378460 -0.070900 8 1 0 1.549207 0.712544 1.399452 9 1 0 -1.738807 -0.339090 -1.388823 10 1 0 -0.390769 -1.710801 1.039358 11 1 0 -0.855332 -2.321416 -0.613522 12 1 0 0.683670 1.237277 -1.476046 13 1 0 2.666541 -1.169004 0.679333 14 1 0 1.838332 -1.251595 -0.968243 15 1 0 -1.924138 0.754497 1.455274 16 1 0 -2.472566 1.517258 -0.101348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6913555 2.4451139 1.8134566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8872450719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.018401 -0.015759 -0.009337 Ang= 2.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723319. 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) = -231.530511393 A.U. after 16 cycles NFock= 16 Conv=0.13D-08 -V/T= 2.0031 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 -0.002206578 0.003044043 0.009286397 2 6 0.013823853 -0.012842697 -0.008163798 3 6 0.002426994 0.023832163 0.038162007 4 6 -0.010020877 -0.008203956 -0.020614601 5 6 0.009419182 0.009529401 -0.022429146 6 6 -0.002546862 -0.015455968 0.012559980 7 1 0.001261405 0.002274821 -0.001382785 8 1 -0.010772494 -0.000013375 -0.005286637 9 1 0.003124324 -0.000268775 0.001849789 10 1 0.002689870 0.006321476 0.011503290 11 1 -0.004122289 0.002849183 -0.009179976 12 1 0.003709297 0.000136227 0.002911288 13 1 0.013353933 -0.004779245 -0.002398350 14 1 -0.013084991 -0.007238865 0.000976772 15 1 -0.005460291 0.000806090 -0.006062351 16 1 -0.001594477 0.000009477 -0.001731878 ------------------------------------------------------------------- Cartesian Forces: Max 0.038162007 RMS 0.010421334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033541450 RMS 0.005233914 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 --- -0.05044 -0.00614 0.01119 0.01898 0.02051 Eigenvalues --- 0.02241 0.02347 0.02589 0.02750 0.02910 Eigenvalues --- 0.03093 0.03438 0.03951 0.04213 0.06406 Eigenvalues --- 0.06996 0.08599 0.09776 0.10975 0.11018 Eigenvalues --- 0.11353 0.12037 0.13281 0.14039 0.15941 Eigenvalues --- 0.16057 0.18430 0.21507 0.36023 0.36030 Eigenvalues --- 0.36030 0.36044 0.36058 0.36059 0.36059 Eigenvalues --- 0.36163 0.36368 0.36376 0.40813 0.43239 Eigenvalues --- 0.44322 0.455191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D37 D22 D23 A1 1 0.35574 0.23631 0.23573 0.23512 0.23316 D40 A16 D19 D24 D18 1 0.22106 0.21138 0.20235 0.20170 -0.19144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04592 0.07666 -0.01000 -0.05044 2 R2 -0.64844 0.02144 -0.03062 -0.00614 3 R3 0.00252 0.00275 -0.00024 0.01119 4 R4 0.00214 -0.00632 0.00305 0.01898 5 R5 -0.03870 -0.06510 -0.00002 0.02051 6 R6 0.00016 -0.00065 -0.00336 0.02241 7 R7 0.64038 0.35574 0.00463 0.02347 8 R8 -0.00149 0.00227 0.00798 0.02589 9 R9 -0.00028 -0.00132 -0.00330 0.02750 10 R10 -0.04426 0.05486 -0.00473 0.02910 11 R11 -0.00078 -0.00555 0.00157 0.03093 12 R12 -0.00126 0.00349 -0.00504 0.03438 13 R13 0.03540 -0.08802 -0.00517 0.03951 14 R14 0.00001 0.00160 -0.00165 0.04213 15 R15 0.00274 -0.00497 0.00406 0.06406 16 R16 0.00212 0.00364 0.00873 0.06996 17 A1 0.09165 0.23316 0.00417 0.08599 18 A2 -0.00081 -0.09790 0.00159 0.09776 19 A3 -0.00312 0.04015 0.00104 0.10975 20 A4 -0.03544 -0.03914 0.00090 0.11018 21 A5 0.01515 -0.02774 -0.00130 0.11353 22 A6 -0.01978 0.00726 -0.00251 0.12037 23 A7 -0.02904 0.05479 -0.00424 0.13281 24 A8 0.01325 -0.03635 -0.00371 0.14039 25 A9 0.01672 -0.01522 0.00267 0.15941 26 A10 -0.06910 -0.17383 0.00581 0.16057 27 A11 0.00315 0.00943 0.02234 0.18430 28 A12 -0.00949 -0.00659 0.00312 0.21507 29 A13 0.02313 0.09695 0.00004 0.36023 30 A14 0.00452 -0.06195 -0.00008 0.36030 31 A15 0.00789 0.00571 0.00005 0.36030 32 A16 -0.08370 0.21138 -0.00134 0.36044 33 A17 0.00286 -0.02074 0.00004 0.36058 34 A18 0.02305 -0.01062 -0.00034 0.36059 35 A19 0.01168 0.05054 -0.00019 0.36059 36 A20 -0.00842 -0.10214 0.00023 0.36163 37 A21 0.01210 0.00567 -0.00001 0.36368 38 A22 -0.00737 0.03725 0.00095 0.36376 39 A23 0.00654 -0.02785 -0.00966 0.40813 40 A24 0.00123 -0.01023 0.00497 0.43239 41 A25 0.10397 -0.07184 -0.01598 0.44322 42 A26 -0.00578 -0.13446 -0.00981 0.45519 43 A27 -0.02103 0.07214 0.000001000.00000 44 A28 -0.00405 0.05329 0.000001000.00000 45 A29 0.00009 -0.01251 0.000001000.00000 46 A30 -0.01309 0.00553 0.000001000.00000 47 D1 0.08326 0.11462 0.000001000.00000 48 D2 0.07413 0.09227 0.000001000.00000 49 D3 0.08325 0.18399 0.000001000.00000 50 D4 0.07413 0.16163 0.000001000.00000 51 D5 -0.00371 0.00867 0.000001000.00000 52 D6 -0.01283 -0.01369 0.000001000.00000 53 D7 0.02166 0.11879 0.000001000.00000 54 D8 0.05764 -0.05822 0.000001000.00000 55 D9 0.09983 0.02076 0.000001000.00000 56 D10 -0.04991 0.06894 0.000001000.00000 57 D11 -0.01393 -0.10807 0.000001000.00000 58 D12 0.02827 -0.02910 0.000001000.00000 59 D13 -0.01710 0.10916 0.000001000.00000 60 D14 0.01888 -0.06785 0.000001000.00000 61 D15 0.06108 0.01112 0.000001000.00000 62 D16 0.07642 0.18221 0.000001000.00000 63 D17 0.03916 0.03655 0.000001000.00000 64 D18 -0.00236 -0.19144 0.000001000.00000 65 D19 0.08522 0.20235 0.000001000.00000 66 D20 0.04796 0.05669 0.000001000.00000 67 D21 0.00645 -0.17130 0.000001000.00000 68 D22 0.01333 0.23573 0.000001000.00000 69 D23 0.05972 0.23512 0.000001000.00000 70 D24 0.11292 0.20170 0.000001000.00000 71 D25 -0.06916 -0.00844 0.000001000.00000 72 D26 -0.02277 -0.00905 0.000001000.00000 73 D27 0.03043 -0.04247 0.000001000.00000 74 D28 -0.02405 0.02209 0.000001000.00000 75 D29 0.02234 0.02148 0.000001000.00000 76 D30 0.07554 -0.01194 0.000001000.00000 77 D31 -0.05404 0.03857 0.000001000.00000 78 D32 -0.06085 0.05327 0.000001000.00000 79 D33 0.02900 -0.07080 0.000001000.00000 80 D34 0.02219 -0.05610 0.000001000.00000 81 D35 -0.03514 0.11510 0.000001000.00000 82 D36 -0.04194 0.12980 0.000001000.00000 83 D37 -0.07873 0.23631 0.000001000.00000 84 D38 0.01972 -0.08564 0.000001000.00000 85 D39 -0.07230 0.15923 0.000001000.00000 86 D40 -0.07178 0.22106 0.000001000.00000 87 D41 0.02667 -0.10089 0.000001000.00000 88 D42 -0.06535 0.14398 0.000001000.00000 RFO step: Lambda0=1.911036477D-03 Lambda=-3.75784527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.06798169 RMS(Int)= 0.00820784 Iteration 2 RMS(Cart)= 0.01243287 RMS(Int)= 0.00046380 Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00046353 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59168 0.00614 0.00000 0.01585 0.01575 2.60743 R2 6.28283 -0.00340 0.00000 -0.05285 -0.05251 6.23032 R3 2.02592 -0.00090 0.00000 -0.00146 -0.00146 2.02446 R4 2.02764 0.00013 0.00000 0.00032 0.00032 2.02796 R5 2.65051 -0.00698 0.00000 -0.01211 -0.01174 2.63878 R6 2.03196 0.00091 0.00000 0.00209 0.00209 2.03405 R7 7.94896 -0.03354 0.00000 -0.27691 -0.27743 7.67153 R8 2.03350 -0.00108 0.00000 -0.00288 -0.00288 2.03062 R9 2.01607 0.00089 0.00000 0.00359 0.00359 2.01965 R10 2.60213 0.00613 0.00000 0.01101 0.01143 2.61356 R11 2.02596 0.00032 0.00000 0.00089 0.00089 2.02685 R12 2.02896 -0.00093 0.00000 -0.00173 -0.00173 2.02723 R13 2.64898 -0.01531 0.00000 -0.02806 -0.02805 2.62093 R14 2.03487 0.00066 0.00000 0.00143 0.00143 2.03631 R15 2.01586 0.00080 0.00000 0.00280 0.00280 2.01866 R16 2.03379 -0.00083 0.00000 -0.00279 -0.00279 2.03100 A1 1.16434 -0.00003 0.00000 -0.00870 -0.00911 1.15523 A2 2.12533 0.00236 0.00000 0.00311 0.00327 2.12860 A3 2.09206 -0.00296 0.00000 -0.00587 -0.00584 2.08623 A4 2.28055 0.00080 0.00000 0.02687 0.02612 2.30667 A5 1.55739 -0.00341 0.00000 -0.00568 -0.00485 1.55255 A6 2.01929 0.00111 0.00000 -0.00207 -0.00232 2.01698 A7 2.22389 0.00056 0.00000 0.00035 0.00040 2.22429 A8 2.04043 -0.00041 0.00000 -0.00094 -0.00113 2.03930 A9 2.00818 0.00013 0.00000 0.00135 0.00148 2.00966 A10 0.82035 -0.00201 0.00000 -0.02129 -0.02049 0.79986 A11 1.97480 0.00660 0.00000 0.01127 0.01170 1.98650 A12 2.23160 -0.00577 0.00000 -0.01407 -0.01440 2.21720 A13 2.27411 0.00249 0.00000 0.02642 0.02673 2.30084 A14 1.68639 -0.00085 0.00000 -0.00841 -0.00929 1.67709 A15 2.07593 -0.00092 0.00000 0.00268 0.00258 2.07851 A16 0.92582 0.00366 0.00000 0.03749 0.03712 0.96294 A17 1.68774 -0.00437 0.00000 -0.02040 -0.02013 1.66761 A18 2.33581 -0.00247 0.00000 0.00322 0.00315 2.33896 A19 2.13613 -0.00367 0.00000 -0.00838 -0.00814 2.12799 A20 2.08966 0.00093 0.00000 -0.00169 -0.00191 2.08776 A21 2.02182 0.00328 0.00000 0.00439 0.00420 2.02602 A22 2.26678 -0.00173 0.00000 -0.00295 -0.00221 2.26457 A23 2.01638 0.00046 0.00000 -0.00198 -0.00243 2.01395 A24 1.99762 0.00130 0.00000 0.00368 0.00323 2.00085 A25 1.04407 -0.00657 0.00000 -0.04280 -0.04179 1.00228 A26 1.69614 0.00090 0.00000 -0.01811 -0.01820 1.67793 A27 2.20397 0.00175 0.00000 0.02893 0.02842 2.23239 A28 2.24404 -0.00574 0.00000 -0.00728 -0.00846 2.23558 A29 1.98429 0.00575 0.00000 0.01086 0.01121 1.99551 A30 2.03327 0.00029 0.00000 0.00427 0.00430 2.03757 D1 1.12456 -0.00095 0.00000 -0.00504 -0.00371 1.12085 D2 -1.85169 -0.00317 0.00000 -0.01100 -0.00971 -1.86140 D3 -2.98386 -0.00025 0.00000 0.02242 0.02271 -2.96115 D4 0.32307 -0.00247 0.00000 0.01646 0.01670 0.33978 D5 -0.17907 0.00173 0.00000 0.00501 0.00554 -0.17353 D6 3.12787 -0.00049 0.00000 -0.00095 -0.00046 3.12741 D7 2.82169 0.00209 0.00000 0.07078 0.07114 2.89283 D8 0.53840 0.00738 0.00000 0.05323 0.05272 0.59112 D9 -1.74039 0.00460 0.00000 0.04340 0.04339 -1.69701 D10 0.85464 -0.00093 0.00000 0.07608 0.07658 0.93121 D11 -1.42865 0.00437 0.00000 0.05852 0.05816 -1.37049 D12 2.57575 0.00159 0.00000 0.04870 0.04882 2.62457 D13 -1.31077 0.00054 0.00000 0.06971 0.06988 -1.24089 D14 2.68912 0.00583 0.00000 0.05216 0.05146 2.74058 D15 0.41034 0.00305 0.00000 0.04234 0.04212 0.45246 D16 -1.13959 0.00107 0.00000 0.06046 0.06137 -1.07822 D17 2.97471 0.00294 0.00000 0.03113 0.03149 3.00619 D18 -0.12167 0.00545 0.00000 0.03391 0.03460 -0.08706 D19 1.83926 0.00321 0.00000 0.06614 0.06708 1.90634 D20 -0.32963 0.00508 0.00000 0.03681 0.03720 -0.29243 D21 2.85718 0.00759 0.00000 0.03960 0.04032 2.89750 D22 2.81904 0.00093 0.00000 0.11531 0.11505 2.93410 D23 -1.26650 -0.00167 0.00000 0.10653 0.10652 -1.15998 D24 1.10980 -0.00520 0.00000 0.08749 0.08772 1.19752 D25 -1.97942 0.00746 0.00000 0.08747 0.08700 -1.89242 D26 0.21822 0.00486 0.00000 0.07869 0.07846 0.29668 D27 2.59452 0.00133 0.00000 0.05965 0.05966 2.65418 D28 0.42030 0.00743 0.00000 0.10941 0.10865 0.52895 D29 2.61794 0.00484 0.00000 0.10063 0.10012 2.71806 D30 -1.28894 0.00131 0.00000 0.08159 0.08131 -1.20763 D31 0.97424 0.00337 0.00000 -0.00426 -0.00466 0.96958 D32 -2.08802 0.00276 0.00000 0.01630 0.01592 -2.07210 D33 -0.28730 0.00317 0.00000 -0.01504 -0.01474 -0.30204 D34 2.93362 0.00255 0.00000 0.00552 0.00584 2.93946 D35 -3.13361 0.00041 0.00000 0.00723 0.00723 -3.12638 D36 0.08731 -0.00021 0.00000 0.02778 0.02780 0.11512 D37 -1.32079 0.00295 0.00000 0.11022 0.11014 -1.21065 D38 -0.03257 0.00256 0.00000 0.04585 0.04630 0.01373 D39 2.87686 0.00447 0.00000 0.08843 0.08827 2.96513 D40 1.74216 0.00353 0.00000 0.08963 0.08948 1.83165 D41 3.03039 0.00314 0.00000 0.02527 0.02564 3.05603 D42 -0.34337 0.00505 0.00000 0.06784 0.06762 -0.27575 Item Value Threshold Converged? Maximum Force 0.033541 0.000450 NO RMS Force 0.005234 0.000300 NO Maximum Displacement 0.286797 0.001800 NO RMS Displacement 0.075157 0.001200 NO Predicted change in Energy=-1.760952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566773 -0.240707 0.234944 2 6 0 -1.204402 0.463345 -0.895026 3 6 0 -0.534246 -0.022648 -2.019562 4 6 0 0.407582 0.296553 1.916350 5 6 0 1.128692 -0.432411 0.988231 6 6 0 1.692728 -0.028151 -0.212616 7 1 0 -2.219346 0.173969 0.976477 8 1 0 -1.325665 1.532336 -0.861357 9 1 0 1.194956 -1.490323 1.182093 10 1 0 1.684740 0.946719 -0.649277 11 1 0 2.346318 -0.753773 -0.661394 12 1 0 -1.476029 -1.309979 0.243726 13 1 0 -0.478058 0.681557 -2.829261 14 1 0 -0.129077 -1.002443 -2.154008 15 1 0 0.424317 1.368866 1.932311 16 1 0 0.054295 -0.182976 2.808576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.489268 1.396381 0.000000 4 C 2.648368 3.245019 4.059598 0.000000 5 C 2.805303 3.129275 3.461225 1.383038 0.000000 6 C 3.296944 3.016722 2.867838 2.507894 1.386938 7 H 1.071297 2.148575 3.443032 2.792694 3.402527 8 H 2.098497 1.076373 2.094220 3.499566 3.647612 9 H 3.175812 3.726682 3.923621 2.086148 1.077567 10 H 3.572697 2.939589 2.782310 2.938757 2.211927 11 H 4.047090 3.760794 3.267539 3.392144 2.075367 12 H 1.073152 2.124904 2.768871 2.987743 2.847628 13 H 3.380122 2.077608 1.074558 4.842873 4.289034 14 H 2.890381 2.211310 1.068754 4.306183 3.432285 15 H 3.071843 3.386227 4.297959 1.072563 2.152215 16 H 3.042167 3.964684 4.866518 1.072765 2.128427 6 7 8 9 10 6 C 0.000000 7 H 4.093790 0.000000 8 H 3.459289 2.453867 0.000000 9 H 2.081091 3.803892 4.434601 0.000000 10 H 1.068226 4.299082 3.074160 3.087552 0.000000 11 H 1.074760 4.938482 4.330096 2.294904 1.824693 12 H 3.448529 1.814262 3.053289 2.836762 3.985047 13 H 3.473158 4.215848 2.305409 4.858704 3.082262 14 H 2.834999 3.943742 3.086725 3.622245 3.058330 15 H 2.856788 3.054563 3.300567 3.054778 2.903699 16 H 3.440354 2.941673 4.279602 2.378173 3.986390 11 12 13 14 15 11 H 0.000000 12 H 3.967233 0.000000 13 H 3.838870 3.795446 0.000000 14 H 2.901261 2.767307 1.847596 0.000000 15 H 3.863546 3.693081 4.894818 4.756822 0.000000 16 H 4.197602 3.192254 5.728527 5.033129 1.820156 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 0.669080 1.394344 -0.389055 2 6 0 1.440527 0.508183 0.334424 3 6 0 1.960182 -0.713845 -0.097416 4 6 0 -1.794388 0.763553 0.350731 5 6 0 -1.480451 -0.406743 -0.316085 6 6 0 -0.782722 -1.520343 0.127386 7 1 0 0.450812 2.379987 -0.030524 8 1 0 1.547594 0.704240 1.387362 9 1 0 -1.743446 -0.428049 -1.360848 10 1 0 -0.357541 -1.690332 1.092494 11 1 0 -0.825727 -2.363641 -0.537526 12 1 0 0.544172 1.247357 -1.444729 13 1 0 2.639903 -1.167278 0.600476 14 1 0 1.782004 -1.193630 -1.035655 15 1 0 -1.750161 0.836501 1.419896 16 1 0 -2.360977 1.523951 -0.150864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6612806 2.6371096 1.8999057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5206006034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004274 -0.007324 -0.003779 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723574. 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) = -231.549251398 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0031 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 0.009224436 0.001491119 0.022325400 2 6 0.015584209 -0.009760577 -0.019913598 3 6 -0.003903014 0.023607092 0.041732779 4 6 -0.022901399 -0.004673581 -0.025681141 5 6 0.018005375 0.004228071 -0.024572073 6 6 -0.003429183 -0.015046846 0.015357017 7 1 -0.001842213 0.002187360 -0.003173490 8 1 -0.010423147 -0.000896833 -0.004605733 9 1 0.003266258 0.000411471 0.002271947 10 1 0.002175597 0.004485093 0.010506861 11 1 -0.002781664 0.002808599 -0.008803633 12 1 0.001625163 0.000429903 0.001903748 13 1 0.012219960 -0.004507090 -0.002803906 14 1 -0.012090320 -0.004727724 0.000812590 15 1 -0.003547127 -0.000054091 -0.004469779 16 1 -0.001182930 0.000018033 -0.000886988 ------------------------------------------------------------------- Cartesian Forces: Max 0.041732779 RMS 0.012111848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035169198 RMS 0.006384642 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 --- -0.06656 -0.00510 0.01082 0.02006 0.02070 Eigenvalues --- 0.02134 0.02454 0.02605 0.02699 0.02846 Eigenvalues --- 0.03077 0.03385 0.03882 0.04187 0.06542 Eigenvalues --- 0.07078 0.08499 0.09724 0.11066 0.11244 Eigenvalues --- 0.11479 0.12187 0.13285 0.14166 0.15930 Eigenvalues --- 0.16047 0.18169 0.21554 0.36023 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36059 0.36059 Eigenvalues --- 0.36165 0.36368 0.36377 0.40704 0.43283 Eigenvalues --- 0.44091 0.454691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D22 D23 D40 A16 1 0.28608 0.27217 0.26388 0.25151 0.23657 D19 D24 D16 A1 D39 1 0.22665 0.21789 0.21637 0.21441 0.19296 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04313 0.09462 0.02193 -0.06656 2 R2 -0.64477 -0.03309 -0.03736 -0.00510 3 R3 0.00248 0.00313 -0.00061 0.01082 4 R4 0.00204 -0.00647 0.00442 0.02006 5 R5 -0.04012 -0.07390 0.00288 0.02070 6 R6 0.00005 -0.00095 -0.00316 0.02134 7 R7 0.65189 0.06266 0.00062 0.02454 8 R8 -0.00138 0.00217 0.01159 0.02605 9 R9 -0.00057 -0.00165 -0.00031 0.02699 10 R10 -0.04148 0.07132 0.00172 0.02846 11 R11 -0.00089 -0.00544 0.00328 0.03077 12 R12 -0.00123 0.00330 -0.00384 0.03385 13 R13 0.03841 -0.09903 -0.00571 0.03882 14 R14 -0.00005 0.00120 -0.00231 0.04187 15 R15 0.00245 -0.00469 0.00321 0.06542 16 R16 0.00219 0.00357 0.00612 0.07078 17 A1 0.08979 0.21441 0.00345 0.08499 18 A2 -0.00300 -0.09844 0.00093 0.09724 19 A3 -0.00134 0.03423 0.00000 0.11066 20 A4 -0.03449 -0.01677 0.00110 0.11244 21 A5 0.01399 -0.02114 -0.00139 0.11479 22 A6 -0.01949 0.00652 -0.00152 0.12187 23 A7 -0.02112 0.05725 -0.00352 0.13285 24 A8 0.00941 -0.04062 -0.00258 0.14166 25 A9 0.01252 -0.01475 0.00199 0.15930 26 A10 -0.06810 -0.17622 0.00708 0.16047 27 A11 0.00363 0.02858 0.02434 0.18169 28 A12 -0.00920 -0.02133 0.00613 0.21554 29 A13 0.01945 0.10213 -0.00011 0.36023 30 A14 0.00544 -0.05182 0.00006 0.36030 31 A15 0.00731 0.00071 0.00002 0.36030 32 A16 -0.08269 0.23657 -0.00021 0.36045 33 A17 0.00298 -0.03381 0.00016 0.36058 34 A18 0.02169 -0.01081 -0.00018 0.36059 35 A19 0.01176 0.04241 0.00025 0.36059 36 A20 -0.00846 -0.10435 -0.00140 0.36165 37 A21 0.01334 0.00874 0.00013 0.36368 38 A22 -0.00879 0.02737 -0.00009 0.36377 39 A23 0.00663 -0.02593 -0.00628 0.40704 40 A24 0.00268 -0.00397 0.00755 0.43283 41 A25 0.10116 -0.11249 -0.02021 0.44091 42 A26 -0.00639 -0.11445 -0.01397 0.45469 43 A27 -0.01987 0.09403 0.000001000.00000 44 A28 -0.00133 0.02825 0.000001000.00000 45 A29 0.00028 0.00603 0.000001000.00000 46 A30 -0.01258 0.00218 0.000001000.00000 47 D1 0.07918 0.09918 0.000001000.00000 48 D2 0.07128 0.08656 0.000001000.00000 49 D3 0.07911 0.18487 0.000001000.00000 50 D4 0.07121 0.17225 0.000001000.00000 51 D5 -0.00404 -0.00512 0.000001000.00000 52 D6 -0.01194 -0.01774 0.000001000.00000 53 D7 0.01132 0.15459 0.000001000.00000 54 D8 0.05146 -0.01641 0.000001000.00000 55 D9 0.09399 0.03202 0.000001000.00000 56 D10 -0.05983 0.11503 0.000001000.00000 57 D11 -0.01969 -0.05597 0.000001000.00000 58 D12 0.02285 -0.00754 0.000001000.00000 59 D13 -0.02559 0.13839 0.000001000.00000 60 D14 0.01456 -0.03261 0.000001000.00000 61 D15 0.05709 0.01582 0.000001000.00000 62 D16 0.07293 0.21637 0.000001000.00000 63 D17 0.03795 0.07003 0.000001000.00000 64 D18 -0.00526 -0.12688 0.000001000.00000 65 D19 0.08054 0.22665 0.000001000.00000 66 D20 0.04556 0.08031 0.000001000.00000 67 D21 0.00235 -0.11660 0.000001000.00000 68 D22 0.01100 0.27217 0.000001000.00000 69 D23 0.05473 0.26388 0.000001000.00000 70 D24 0.10680 0.21789 0.000001000.00000 71 D25 -0.07268 0.03268 0.000001000.00000 72 D26 -0.02896 0.02439 0.000001000.00000 73 D27 0.02312 -0.02159 0.000001000.00000 74 D28 -0.02858 0.07803 0.000001000.00000 75 D29 0.01515 0.06974 0.000001000.00000 76 D30 0.06722 0.02375 0.000001000.00000 77 D31 -0.05104 0.02725 0.000001000.00000 78 D32 -0.05816 0.06098 0.000001000.00000 79 D33 0.02699 -0.08818 0.000001000.00000 80 D34 0.01987 -0.05445 0.000001000.00000 81 D35 -0.03729 0.10906 0.000001000.00000 82 D36 -0.04442 0.14279 0.000001000.00000 83 D37 -0.08163 0.28608 0.000001000.00000 84 D38 0.01710 -0.04319 0.000001000.00000 85 D39 -0.07253 0.19296 0.000001000.00000 86 D40 -0.07436 0.25151 0.000001000.00000 87 D41 0.02437 -0.07776 0.000001000.00000 88 D42 -0.06526 0.15839 0.000001000.00000 RFO step: Lambda0=6.577053235D-03 Lambda=-4.41858977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04885054 RMS(Int)= 0.00843733 Iteration 2 RMS(Cart)= 0.01308160 RMS(Int)= 0.00032252 Iteration 3 RMS(Cart)= 0.00002769 RMS(Int)= 0.00032198 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 0.01448 0.00000 0.00177 0.00157 2.60901 R2 6.23032 -0.00454 0.00000 -0.04592 -0.04552 6.18480 R3 2.02446 -0.00023 0.00000 -0.00048 -0.00048 2.02398 R4 2.02796 -0.00028 0.00000 0.00104 0.00104 2.02901 R5 2.63878 -0.01236 0.00000 0.00068 0.00029 2.63906 R6 2.03405 0.00014 0.00000 0.00024 0.00024 2.03429 R7 7.67153 -0.03517 0.00000 -0.28126 -0.28113 7.39039 R8 2.03062 -0.00020 0.00000 -0.00086 -0.00086 2.02976 R9 2.01965 -0.00035 0.00000 0.00039 0.00039 2.02004 R10 2.61356 0.01341 0.00000 0.00284 0.00244 2.61600 R11 2.02685 -0.00018 0.00000 0.00116 0.00116 2.02801 R12 2.02723 -0.00036 0.00000 -0.00105 -0.00105 2.02619 R13 2.62093 -0.01722 0.00000 0.00155 0.00126 2.62219 R14 2.03631 0.00021 0.00000 -0.00030 -0.00030 2.03601 R15 2.01866 -0.00022 0.00000 0.00140 0.00140 2.02006 R16 2.03100 0.00009 0.00000 -0.00094 -0.00094 2.03006 A1 1.15523 0.00524 0.00000 -0.04897 -0.04868 1.10655 A2 2.12860 -0.00101 0.00000 0.01707 0.01755 2.14615 A3 2.08623 -0.00138 0.00000 -0.01099 -0.01133 2.07490 A4 2.30667 -0.00015 0.00000 0.02724 0.02725 2.33391 A5 1.55255 -0.00302 0.00000 0.00328 0.00285 1.55539 A6 2.01698 0.00143 0.00000 -0.00137 -0.00164 2.01534 A7 2.22429 0.00308 0.00000 -0.00837 -0.00879 2.21550 A8 2.03930 -0.00237 0.00000 0.00398 0.00417 2.04348 A9 2.00966 -0.00051 0.00000 0.00289 0.00303 2.01269 A10 0.79986 -0.00827 0.00000 0.01642 0.01593 0.81579 A11 1.98650 0.00961 0.00000 0.01447 0.01508 2.00158 A12 2.21720 -0.00724 0.00000 -0.01167 -0.01291 2.20429 A13 2.30084 0.00452 0.00000 -0.01057 -0.01104 2.28980 A14 1.67709 0.00031 0.00000 0.01809 0.01928 1.69637 A15 2.07851 -0.00233 0.00000 -0.00490 -0.00535 2.07316 A16 0.96294 0.01001 0.00000 -0.01599 -0.01661 0.94633 A17 1.66761 -0.00460 0.00000 -0.00668 -0.00668 1.66093 A18 2.33896 -0.00418 0.00000 -0.00162 -0.00129 2.33767 A19 2.12799 -0.00172 0.00000 -0.01533 -0.01554 2.11245 A20 2.08776 -0.00270 0.00000 0.01676 0.01701 2.10476 A21 2.02602 0.00385 0.00000 0.00438 0.00421 2.03023 A22 2.26457 -0.00087 0.00000 -0.01446 -0.01492 2.24965 A23 2.01395 -0.00046 0.00000 0.00568 0.00587 2.01982 A24 2.00085 0.00129 0.00000 0.00766 0.00783 2.00868 A25 1.00228 -0.01224 0.00000 -0.02600 -0.02589 0.97638 A26 1.67793 0.00077 0.00000 0.03015 0.02994 1.70787 A27 2.23239 0.00570 0.00000 0.00818 0.00819 2.24058 A28 2.23558 -0.00661 0.00000 -0.02301 -0.02284 2.21274 A29 1.99551 0.00840 0.00000 0.01890 0.01879 2.01430 A30 2.03757 -0.00113 0.00000 -0.00206 -0.00272 2.03485 D1 1.12085 0.00043 0.00000 -0.03895 -0.03935 1.08151 D2 -1.86140 -0.00104 0.00000 -0.02737 -0.02760 -1.88900 D3 -2.96115 0.00271 0.00000 -0.03035 -0.03052 -2.99167 D4 0.33978 0.00124 0.00000 -0.01878 -0.01876 0.32102 D5 -0.17353 -0.00022 0.00000 -0.01506 -0.01536 -0.18889 D6 3.12741 -0.00169 0.00000 -0.00349 -0.00361 3.12380 D7 2.89283 0.00290 0.00000 -0.00091 -0.00120 2.89162 D8 0.59112 0.00659 0.00000 0.03995 0.03999 0.63111 D9 -1.69701 0.00274 0.00000 0.00235 0.00195 -1.69505 D10 0.93121 0.00008 0.00000 0.01789 0.01799 0.94920 D11 -1.37049 0.00376 0.00000 0.05874 0.05918 -1.31131 D12 2.62457 -0.00009 0.00000 0.02115 0.02114 2.64571 D13 -1.24089 0.00133 0.00000 0.00003 0.00007 -1.24082 D14 2.74058 0.00502 0.00000 0.04089 0.04127 2.78185 D15 0.45246 0.00117 0.00000 0.00329 0.00323 0.45568 D16 -1.07822 0.00505 0.00000 -0.00698 -0.00671 -1.08493 D17 3.00619 0.00585 0.00000 0.02322 0.02341 3.02960 D18 -0.08706 0.00495 0.00000 0.07514 0.07483 -0.01223 D19 1.90634 0.00635 0.00000 -0.01827 -0.01818 1.88817 D20 -0.29243 0.00715 0.00000 0.01192 0.01195 -0.28048 D21 2.89750 0.00625 0.00000 0.06384 0.06337 2.96087 D22 2.93410 0.00198 0.00000 -0.01778 -0.01759 2.91651 D23 -1.15998 -0.00037 0.00000 -0.02607 -0.02581 -1.18579 D24 1.19752 -0.00490 0.00000 -0.02989 -0.02950 1.16801 D25 -1.89242 0.00528 0.00000 0.03519 0.03486 -1.85756 D26 0.29668 0.00293 0.00000 0.02690 0.02664 0.32333 D27 2.65418 -0.00160 0.00000 0.02309 0.02295 2.67713 D28 0.52895 0.00690 0.00000 0.04069 0.04067 0.56962 D29 2.71806 0.00455 0.00000 0.03240 0.03245 2.75051 D30 -1.20763 0.00002 0.00000 0.02858 0.02875 -1.17888 D31 0.96958 0.00403 0.00000 -0.00849 -0.00864 0.96094 D32 -2.07210 0.00451 0.00000 0.00556 0.00550 -2.06660 D33 -0.30204 0.00064 0.00000 0.00125 0.00121 -0.30083 D34 2.93946 0.00112 0.00000 0.01530 0.01535 2.95481 D35 -3.12638 0.00213 0.00000 -0.02129 -0.02158 3.13522 D36 0.11512 0.00260 0.00000 -0.00724 -0.00744 0.10768 D37 -1.21065 0.00792 0.00000 0.00611 0.00614 -1.20452 D38 0.01373 0.00249 0.00000 0.04863 0.04848 0.06221 D39 2.96513 0.00689 0.00000 0.00909 0.00932 2.97445 D40 1.83165 0.00737 0.00000 -0.00794 -0.00801 1.82363 D41 3.05603 0.00194 0.00000 0.03459 0.03433 3.09036 D42 -0.27575 0.00633 0.00000 -0.00495 -0.00483 -0.28059 Item Value Threshold Converged? Maximum Force 0.035169 0.000450 NO RMS Force 0.006385 0.000300 NO Maximum Displacement 0.229686 0.001800 NO RMS Displacement 0.060674 0.001200 NO Predicted change in Energy=-1.316469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564932 -0.248215 0.273327 2 6 0 -1.173812 0.461383 -0.844541 3 6 0 -0.463666 -0.027715 -1.943074 4 6 0 0.378048 0.300625 1.861960 5 6 0 1.095416 -0.435860 0.934956 6 6 0 1.655317 -0.018802 -0.264219 7 1 0 -2.221571 0.153226 1.018181 8 1 0 -1.294236 1.530669 -0.813219 9 1 0 1.147171 -1.496171 1.118992 10 1 0 1.668001 0.977046 -0.652576 11 1 0 2.304025 -0.729462 -0.741898 12 1 0 -1.472975 -1.317955 0.266981 13 1 0 -0.356513 0.668471 -2.753963 14 1 0 -0.108786 -1.027656 -2.072898 15 1 0 0.410913 1.373298 1.861409 16 1 0 -0.002369 -0.162948 2.750791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380627 0.000000 3 C 2.484721 1.396531 0.000000 4 C 2.569077 3.123981 3.910828 0.000000 5 C 2.747803 3.020108 3.298542 1.384328 0.000000 6 C 3.272857 2.927682 2.703465 2.500817 1.387605 7 H 1.071044 2.159280 3.448477 2.737099 3.369919 8 H 2.101972 1.076501 2.096421 3.386167 3.554404 9 H 3.102910 3.615860 3.758644 2.090940 1.077408 10 H 3.579164 2.894591 2.686808 2.905928 2.201003 11 H 4.028786 3.677499 3.097642 3.398609 2.087769 12 H 1.073704 2.119203 2.750957 2.930878 2.796590 13 H 3.386011 2.087285 1.074103 4.688458 4.115309 14 H 2.869262 2.204627 1.068960 4.181441 3.293557 15 H 3.009197 3.265746 4.147507 1.073176 2.144740 16 H 2.930308 3.832555 4.718416 1.072211 2.139362 6 7 8 9 10 6 C 0.000000 7 H 4.087102 0.000000 8 H 3.376703 2.472109 0.000000 9 H 2.086649 3.752212 4.342312 0.000000 10 H 1.068969 4.312641 3.017806 3.086506 0.000000 11 H 1.074262 4.935386 4.249796 2.321436 1.823369 12 H 3.428729 1.813579 3.051793 2.760951 3.997292 13 H 3.273932 4.239456 2.321464 4.684712 2.934230 14 H 2.720509 3.925953 3.088221 3.461950 3.032016 15 H 2.829271 3.021519 3.175835 3.054032 2.838557 16 H 3.443687 2.833154 4.152039 2.400353 3.958867 11 12 13 14 15 11 H 0.000000 12 H 3.953466 0.000000 13 H 3.616779 3.783976 0.000000 14 H 2.771668 2.724026 1.844469 0.000000 15 H 3.844825 3.651585 4.731530 4.638258 0.000000 16 H 4.223656 3.109025 5.578440 4.901737 1.822595 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 0.615052 1.426567 -0.384162 2 6 0 1.373959 0.530162 0.341545 3 6 0 1.868989 -0.699401 -0.098252 4 6 0 -1.743741 0.727647 0.355948 5 6 0 -1.410495 -0.429326 -0.327223 6 6 0 -0.694329 -1.530130 0.120866 7 1 0 0.379926 2.410307 -0.031874 8 1 0 1.478610 0.717876 1.396375 9 1 0 -1.656234 -0.440308 -1.376175 10 1 0 -0.317717 -1.689915 1.108452 11 1 0 -0.696057 -2.379866 -0.536389 12 1 0 0.505224 1.276278 -1.441608 13 1 0 2.527541 -1.191062 0.593322 14 1 0 1.721634 -1.131752 -1.064707 15 1 0 -1.696637 0.770647 1.427228 16 1 0 -2.302901 1.504679 -0.126958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6033569 2.8637015 2.0084644 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 218.2869098978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003468 0.000330 -0.009071 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723884. 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) = -231.561604738 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0031 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 0.012305881 0.003795205 0.015674434 2 6 0.008042902 -0.009640419 -0.017051560 3 6 -0.001977364 0.019524187 0.041938185 4 6 -0.019439225 -0.007347360 -0.029465864 5 6 0.017834060 0.004463084 -0.016170345 6 6 -0.006261660 -0.011242230 0.011568747 7 1 -0.002253737 0.003331280 -0.003865060 8 1 -0.008896852 -0.000806714 -0.004101141 9 1 0.002847111 0.000317546 0.001921856 10 1 0.003512375 0.003529262 0.010106633 11 1 -0.002751752 0.002328965 -0.007310247 12 1 0.001237430 0.000330646 0.002585182 13 1 0.011304031 -0.003941371 -0.001760266 14 1 -0.011808905 -0.003717615 -0.000160421 15 1 -0.004399589 -0.000191980 -0.003501114 16 1 0.000705292 -0.000732486 -0.000409018 ------------------------------------------------------------------- Cartesian Forces: Max 0.041938185 RMS 0.011064876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032228809 RMS 0.005447242 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 --- -0.06295 0.00151 0.01081 0.02003 0.02072 Eigenvalues --- 0.02172 0.02435 0.02572 0.02758 0.02868 Eigenvalues --- 0.03028 0.03328 0.03735 0.04311 0.06520 Eigenvalues --- 0.07162 0.08560 0.09766 0.10986 0.11284 Eigenvalues --- 0.11547 0.12319 0.13364 0.13975 0.15909 Eigenvalues --- 0.16008 0.18133 0.21653 0.36023 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36059 0.36059 Eigenvalues --- 0.36165 0.36368 0.36377 0.41064 0.43128 Eigenvalues --- 0.44230 0.454681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D22 D40 D23 A16 1 0.30174 0.27008 0.25796 0.25482 0.23057 D19 D16 D24 D39 A1 1 0.22136 0.21623 0.21536 0.20452 0.18997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04231 0.10062 0.02429 -0.06295 2 R2 -0.64140 -0.06518 -0.03171 0.00151 3 R3 0.00236 0.00300 -0.00288 0.01081 4 R4 0.00189 -0.00625 0.00401 0.02003 5 R5 -0.03845 -0.06850 0.00278 0.02072 6 R6 0.00003 -0.00093 -0.00169 0.02172 7 R7 0.65932 -0.04906 0.00030 0.02435 8 R8 -0.00139 0.00190 0.01016 0.02572 9 R9 -0.00072 -0.00119 -0.00253 0.02758 10 R10 -0.04145 0.07603 0.00216 0.02868 11 R11 -0.00101 -0.00486 0.00354 0.03028 12 R12 -0.00126 0.00317 -0.00471 0.03328 13 R13 0.03713 -0.09423 -0.00259 0.03735 14 R14 -0.00003 0.00102 -0.00482 0.04311 15 R15 0.00222 -0.00396 0.00178 0.06520 16 R16 0.00213 0.00332 0.00534 0.07162 17 A1 0.08733 0.18997 0.00280 0.08560 18 A2 -0.00216 -0.09371 0.00074 0.09766 19 A3 -0.00090 0.03182 -0.00004 0.10986 20 A4 -0.03382 -0.00618 0.00078 0.11284 21 A5 0.01317 -0.01242 -0.00124 0.11547 22 A6 -0.01873 0.00729 -0.00112 0.12319 23 A7 -0.01886 0.05356 -0.00292 0.13364 24 A8 0.00873 -0.03844 -0.00212 0.13975 25 A9 0.01093 -0.01380 0.00156 0.15909 26 A10 -0.06779 -0.18001 0.00537 0.16008 27 A11 0.00034 0.02972 0.01802 0.18133 28 A12 -0.00521 -0.01673 0.00307 0.21653 29 A13 0.02065 0.10380 -0.00017 0.36023 30 A14 0.00133 -0.05049 0.00006 0.36030 31 A15 0.00877 0.00215 -0.00010 0.36030 32 A16 -0.07968 0.23057 -0.00012 0.36045 33 A17 0.00077 -0.02976 0.00019 0.36058 34 A18 0.02264 -0.01353 -0.00009 0.36059 35 A19 0.01081 0.03955 0.00017 0.36059 36 A20 -0.00937 -0.09935 -0.00087 0.36165 37 A21 0.01358 0.01043 0.00010 0.36368 38 A22 -0.00427 0.02345 0.00001 0.36377 39 A23 0.00406 -0.02473 -0.01094 0.41064 40 A24 0.00077 -0.00246 0.00584 0.43128 41 A25 0.09642 -0.12759 -0.01132 0.44230 42 A26 -0.00295 -0.11021 -0.00984 0.45468 43 A27 -0.02098 0.10163 0.000001000.00000 44 A28 -0.00260 0.02509 0.000001000.00000 45 A29 0.00005 0.01380 0.000001000.00000 46 A30 -0.01278 0.00362 0.000001000.00000 47 D1 0.07883 0.09177 0.000001000.00000 48 D2 0.07168 0.08429 0.000001000.00000 49 D3 0.07660 0.18046 0.000001000.00000 50 D4 0.06945 0.17297 0.000001000.00000 51 D5 -0.00338 -0.00867 0.000001000.00000 52 D6 -0.01053 -0.01616 0.000001000.00000 53 D7 0.01174 0.16188 0.000001000.00000 54 D8 0.04930 -0.00221 0.000001000.00000 55 D9 0.09273 0.03122 0.000001000.00000 56 D10 -0.06342 0.13353 0.000001000.00000 57 D11 -0.02585 -0.03057 0.000001000.00000 58 D12 0.01757 0.00286 0.000001000.00000 59 D13 -0.02758 0.14089 0.000001000.00000 60 D14 0.00998 -0.02321 0.000001000.00000 61 D15 0.05341 0.01022 0.000001000.00000 62 D16 0.07294 0.21623 0.000001000.00000 63 D17 0.03907 0.08269 0.000001000.00000 64 D18 -0.00821 -0.09893 0.000001000.00000 65 D19 0.07986 0.22136 0.000001000.00000 66 D20 0.04599 0.08783 0.000001000.00000 67 D21 -0.00129 -0.09380 0.000001000.00000 68 D22 0.00806 0.27008 0.000001000.00000 69 D23 0.05277 0.25482 0.000001000.00000 70 D24 0.10244 0.21536 0.000001000.00000 71 D25 -0.07535 0.04766 0.000001000.00000 72 D26 -0.03063 0.03239 0.000001000.00000 73 D27 0.01903 -0.00707 0.000001000.00000 74 D28 -0.03284 0.10149 0.000001000.00000 75 D29 0.01188 0.08622 0.000001000.00000 76 D30 0.06154 0.04677 0.000001000.00000 77 D31 -0.05451 0.02346 0.000001000.00000 78 D32 -0.06091 0.06623 0.000001000.00000 79 D33 0.02324 -0.09294 0.000001000.00000 80 D34 0.01684 -0.05017 0.000001000.00000 81 D35 -0.03941 0.10402 0.000001000.00000 82 D36 -0.04581 0.14680 0.000001000.00000 83 D37 -0.08056 0.30174 0.000001000.00000 84 D38 0.01328 -0.02139 0.000001000.00000 85 D39 -0.06971 0.20452 0.000001000.00000 86 D40 -0.07400 0.25796 0.000001000.00000 87 D41 0.01983 -0.06517 0.000001000.00000 88 D42 -0.06316 0.16074 0.000001000.00000 RFO step: Lambda0=8.283076539D-03 Lambda=-3.44387144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05310451 RMS(Int)= 0.00809815 Iteration 2 RMS(Cart)= 0.01210827 RMS(Int)= 0.00053660 Iteration 3 RMS(Cart)= 0.00002487 RMS(Int)= 0.00053634 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60901 0.00650 0.00000 -0.01919 -0.01936 2.58965 R2 6.18480 -0.00331 0.00000 -0.01767 -0.01730 6.16751 R3 2.02398 -0.00006 0.00000 -0.00026 -0.00026 2.02372 R4 2.02901 -0.00024 0.00000 0.00131 0.00131 2.03032 R5 2.63906 -0.01270 0.00000 -0.00349 -0.00359 2.63548 R6 2.03429 0.00007 0.00000 0.00016 0.00016 2.03445 R7 7.39039 -0.03223 0.00000 -0.27757 -0.27773 7.11266 R8 2.02976 -0.00010 0.00000 -0.00075 -0.00075 2.02901 R9 2.02004 -0.00042 0.00000 -0.00015 -0.00015 2.01989 R10 2.61600 0.00651 0.00000 -0.01366 -0.01370 2.60230 R11 2.02801 -0.00032 0.00000 0.00078 0.00078 2.02879 R12 2.02619 -0.00027 0.00000 -0.00123 -0.00123 2.02495 R13 2.62219 -0.01497 0.00000 0.00337 0.00322 2.62542 R14 2.03601 0.00015 0.00000 -0.00045 -0.00045 2.03555 R15 2.02006 -0.00034 0.00000 0.00102 0.00102 2.02108 R16 2.03006 0.00005 0.00000 -0.00120 -0.00120 2.02886 A1 1.10655 0.00555 0.00000 -0.05173 -0.05100 1.05555 A2 2.14615 -0.00183 0.00000 0.01982 0.02016 2.16630 A3 2.07490 -0.00063 0.00000 -0.00850 -0.00916 2.06574 A4 2.33391 0.00025 0.00000 0.02806 0.02788 2.36179 A5 1.55539 -0.00310 0.00000 -0.00345 -0.00368 1.55171 A6 2.01534 0.00143 0.00000 -0.00303 -0.00317 2.01217 A7 2.21550 0.00219 0.00000 -0.01208 -0.01203 2.20347 A8 2.04348 -0.00208 0.00000 0.00382 0.00368 2.04715 A9 2.01269 -0.00005 0.00000 0.00487 0.00468 2.01737 A10 0.81579 -0.00488 0.00000 0.04537 0.04569 0.86148 A11 2.00158 0.00670 0.00000 0.00864 0.00967 2.01124 A12 2.20429 -0.00507 0.00000 -0.00752 -0.01012 2.19416 A13 2.28980 0.00371 0.00000 -0.01898 -0.02039 2.26941 A14 1.69637 -0.00036 0.00000 0.01947 0.02138 1.71775 A15 2.07316 -0.00164 0.00000 -0.00717 -0.00777 2.06539 A16 0.94633 0.00922 0.00000 -0.02776 -0.02773 0.91860 A17 1.66093 -0.00426 0.00000 -0.01157 -0.01191 1.64902 A18 2.33767 -0.00314 0.00000 0.00301 0.00346 2.34113 A19 2.11245 -0.00109 0.00000 -0.01431 -0.01487 2.09758 A20 2.10476 -0.00262 0.00000 0.02166 0.02164 2.12640 A21 2.03023 0.00311 0.00000 0.00255 0.00241 2.03264 A22 2.24965 -0.00071 0.00000 -0.01724 -0.01760 2.23205 A23 2.01982 -0.00054 0.00000 0.00691 0.00708 2.02690 A24 2.00868 0.00115 0.00000 0.00880 0.00886 2.01754 A25 0.97638 -0.00839 0.00000 -0.00652 -0.00598 0.97041 A26 1.70787 -0.00008 0.00000 0.04035 0.04081 1.74868 A27 2.24058 0.00494 0.00000 0.00263 0.00206 2.24265 A28 2.21274 -0.00453 0.00000 -0.02224 -0.02282 2.18992 A29 2.01430 0.00570 0.00000 0.01183 0.01128 2.02558 A30 2.03485 -0.00074 0.00000 -0.00352 -0.00464 2.03020 D1 1.08151 -0.00091 0.00000 -0.06585 -0.06606 1.01544 D2 -1.88900 -0.00129 0.00000 -0.04154 -0.04165 -1.93065 D3 -2.99167 0.00208 0.00000 -0.05753 -0.05756 -3.04923 D4 0.32102 0.00170 0.00000 -0.03322 -0.03315 0.28787 D5 -0.18889 -0.00127 0.00000 -0.02926 -0.02957 -0.21846 D6 3.12380 -0.00165 0.00000 -0.00495 -0.00516 3.11864 D7 2.89162 0.00316 0.00000 -0.01156 -0.01187 2.87976 D8 0.63111 0.00566 0.00000 0.04488 0.04493 0.67604 D9 -1.69505 0.00230 0.00000 -0.00115 -0.00149 -1.69654 D10 0.94920 0.00113 0.00000 0.00845 0.00844 0.95764 D11 -1.31131 0.00363 0.00000 0.06488 0.06524 -1.24607 D12 2.64571 0.00027 0.00000 0.01885 0.01882 2.66453 D13 -1.24082 0.00239 0.00000 -0.00149 -0.00134 -1.24216 D14 2.78185 0.00488 0.00000 0.05494 0.05545 2.83731 D15 0.45568 0.00152 0.00000 0.00891 0.00904 0.46472 D16 -1.08493 0.00540 0.00000 -0.01104 -0.01048 -1.09541 D17 3.02960 0.00542 0.00000 0.02606 0.02588 3.05548 D18 -0.01223 0.00559 0.00000 0.09864 0.09837 0.08614 D19 1.88817 0.00560 0.00000 -0.03503 -0.03458 1.85359 D20 -0.28048 0.00561 0.00000 0.00207 0.00178 -0.27871 D21 2.96087 0.00579 0.00000 0.07465 0.07427 3.03514 D22 2.91651 0.00222 0.00000 -0.04548 -0.04463 2.87187 D23 -1.18579 0.00066 0.00000 -0.04363 -0.04252 -1.22831 D24 1.16801 -0.00345 0.00000 -0.05263 -0.05173 1.11628 D25 -1.85756 0.00509 0.00000 0.03023 0.02986 -1.82770 D26 0.32333 0.00353 0.00000 0.03208 0.03197 0.35530 D27 2.67713 -0.00058 0.00000 0.02308 0.02276 2.69989 D28 0.56962 0.00607 0.00000 0.02342 0.02301 0.59262 D29 2.75051 0.00451 0.00000 0.02527 0.02512 2.77562 D30 -1.17888 0.00040 0.00000 0.01627 0.01591 -1.16297 D31 0.96094 0.00279 0.00000 -0.01644 -0.01674 0.94420 D32 -2.06660 0.00383 0.00000 0.00013 -0.00019 -2.06679 D33 -0.30083 0.00021 0.00000 0.01130 0.01097 -0.28986 D34 2.95481 0.00126 0.00000 0.02787 0.02752 2.98233 D35 3.13522 0.00212 0.00000 -0.02895 -0.02918 3.10604 D36 0.10768 0.00317 0.00000 -0.01238 -0.01263 0.09504 D37 -1.20452 0.00803 0.00000 -0.01057 -0.01100 -1.21552 D38 0.06221 0.00383 0.00000 0.06705 0.06654 0.12875 D39 2.97445 0.00617 0.00000 -0.00681 -0.00686 2.96759 D40 1.82363 0.00689 0.00000 -0.02714 -0.02756 1.79607 D41 3.09036 0.00269 0.00000 0.05048 0.04998 3.14034 D42 -0.28059 0.00504 0.00000 -0.02338 -0.02342 -0.30400 Item Value Threshold Converged? Maximum Force 0.032229 0.000450 NO RMS Force 0.005447 0.000300 NO Maximum Displacement 0.258656 0.001800 NO RMS Displacement 0.062348 0.001200 NO Predicted change in Energy=-1.044641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590042 -0.259070 0.287872 2 6 0 -1.163351 0.453968 -0.801835 3 6 0 -0.383218 -0.031414 -1.851026 4 6 0 0.380924 0.307883 1.818797 5 6 0 1.068352 -0.437978 0.887409 6 6 0 1.606932 -0.009677 -0.319518 7 1 0 -2.255624 0.124791 1.033853 8 1 0 -1.292369 1.522432 -0.774029 9 1 0 1.098304 -1.500926 1.059259 10 1 0 1.657959 1.005954 -0.650784 11 1 0 2.247721 -0.707797 -0.824188 12 1 0 -1.489212 -1.328565 0.269300 13 1 0 -0.219638 0.658700 -2.657145 14 1 0 -0.075240 -1.046575 -1.981817 15 1 0 0.431089 1.380040 1.795267 16 1 0 -0.022555 -0.131832 2.708792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370383 0.000000 3 C 2.466401 1.394634 0.000000 4 C 2.559273 3.045299 3.763860 0.000000 5 C 2.731028 2.937620 3.125920 1.377080 0.000000 6 C 3.263704 2.849924 2.511312 2.485222 1.389310 7 H 1.070905 2.161289 3.442794 2.756999 3.374458 8 H 2.095231 1.076584 2.097836 3.316291 3.489496 9 H 3.060139 3.521416 3.581080 2.088857 1.077167 10 H 3.609830 2.878766 2.585173 2.866523 2.190574 11 H 4.020754 3.603556 2.904089 3.391446 2.096015 12 H 1.074398 2.104981 2.720589 2.928534 2.777829 13 H 3.375416 2.091574 1.073705 4.529658 3.927528 14 H 2.840119 2.197265 1.068882 4.060457 3.148118 15 H 3.007307 3.185088 3.993839 1.073587 2.129670 16 H 2.886877 3.737524 4.575161 1.071558 2.145050 6 7 8 9 10 6 C 0.000000 7 H 4.095001 0.000000 8 H 3.310572 2.479858 0.000000 9 H 2.093693 3.727256 4.268133 0.000000 10 H 1.069508 4.350929 2.997728 3.085760 0.000000 11 H 1.073627 4.942230 4.184337 2.344693 1.820668 12 H 3.416472 1.812229 3.042280 2.710901 4.025074 13 H 3.040984 4.248972 2.333004 4.495844 2.769736 14 H 2.582266 3.901338 3.088681 3.291168 2.998083 15 H 2.790382 3.061670 3.097074 3.047433 2.761940 16 H 3.441048 2.803189 4.059441 2.419029 3.924976 11 12 13 14 15 11 H 0.000000 12 H 3.942808 0.000000 13 H 3.363764 3.758340 0.000000 14 H 2.617446 2.673268 1.839804 0.000000 15 H 3.810611 3.654131 4.557164 4.517874 0.000000 16 H 4.238849 3.087778 5.427436 4.779262 1.823754 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 0.627423 1.453992 -0.377815 2 6 0 1.333871 0.531649 0.348936 3 6 0 1.743581 -0.726658 -0.091296 4 6 0 -1.706264 0.708401 0.362374 5 6 0 -1.357247 -0.421742 -0.342831 6 6 0 -0.631598 -1.517834 0.106832 7 1 0 0.399907 2.442595 -0.034687 8 1 0 1.441980 0.712825 1.404645 9 1 0 -1.575605 -0.409136 -1.397559 10 1 0 -0.328645 -1.689086 1.118139 11 1 0 -0.607960 -2.368496 -0.547760 12 1 0 0.527261 1.301248 -1.436573 13 1 0 2.359745 -1.274128 0.596789 14 1 0 1.624405 -1.110539 -1.081721 15 1 0 -1.654948 0.712791 1.434725 16 1 0 -2.244741 1.515080 -0.093199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596217 3.0827177 2.1096618 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 221.0288931484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004748 0.002180 0.001573 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724088. 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) = -231.572437080 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0028 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 0.008266673 0.002288042 0.005128017 2 6 -0.003762081 -0.005177099 -0.006099642 3 6 0.010759201 0.012540668 0.036141327 4 6 -0.009390262 -0.008415750 -0.027964518 5 6 0.011379800 0.003385997 0.000219834 6 6 -0.010096756 -0.005278691 -0.003008049 7 1 -0.000923959 0.004747637 -0.003240850 8 1 -0.006978880 -0.000557316 -0.003966062 9 1 0.002404639 0.000065555 0.001126306 10 1 0.005386037 0.003052639 0.010075937 11 1 -0.001863204 0.002241332 -0.006087449 12 1 0.001362910 0.000193900 0.003736580 13 1 0.010170183 -0.003881062 -0.001344803 14 1 -0.012838615 -0.003461690 -0.001982895 15 1 -0.005745007 0.000041336 -0.002624237 16 1 0.001869321 -0.001785497 -0.000109495 ------------------------------------------------------------------- Cartesian Forces: Max 0.036141327 RMS 0.008699542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027017367 RMS 0.003841655 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 --- -0.08515 0.00410 0.01075 0.01983 0.02066 Eigenvalues --- 0.02310 0.02392 0.02537 0.02780 0.02868 Eigenvalues --- 0.03047 0.03306 0.03642 0.04325 0.06454 Eigenvalues --- 0.07173 0.08610 0.09763 0.10699 0.11400 Eigenvalues --- 0.11598 0.12395 0.13412 0.13717 0.15877 Eigenvalues --- 0.15969 0.18557 0.21733 0.36024 0.36030 Eigenvalues --- 0.36031 0.36045 0.36058 0.36059 0.36059 Eigenvalues --- 0.36164 0.36368 0.36377 0.40926 0.42967 Eigenvalues --- 0.44296 0.455051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D40 D22 A16 D23 1 0.27293 0.24643 0.23951 0.23141 0.21915 A10 D19 A1 D3 D24 1 -0.21514 0.21113 0.20691 0.20171 0.19289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04255 0.11410 -0.00092 -0.08515 2 R2 -0.64033 -0.04648 -0.03207 0.00410 3 R3 0.00222 0.00260 -0.00265 0.01075 4 R4 0.00174 -0.00595 0.00224 0.01983 5 R5 -0.03506 -0.07836 -0.00080 0.02066 6 R6 0.00002 -0.00126 -0.00104 0.02310 7 R7 0.66275 0.11831 0.00071 0.02392 8 R8 -0.00143 0.00156 0.00876 0.02537 9 R9 -0.00086 -0.00124 0.00233 0.02780 10 R10 -0.04183 0.08914 -0.00004 0.02868 11 R11 -0.00112 -0.00463 0.00282 0.03047 12 R12 -0.00132 0.00289 -0.00465 0.03306 13 R13 0.03500 -0.10740 -0.00017 0.03642 14 R14 -0.00001 0.00091 -0.00385 0.04325 15 R15 0.00201 -0.00467 0.00099 0.06454 16 R16 0.00207 0.00266 0.00433 0.07173 17 A1 0.08504 0.20691 0.00192 0.08610 18 A2 -0.00057 -0.10094 0.00091 0.09763 19 A3 -0.00092 0.03814 0.00058 0.10699 20 A4 -0.03329 -0.02822 0.00037 0.11400 21 A5 0.01172 -0.00766 0.00071 0.11598 22 A6 -0.01770 0.01262 -0.00094 0.12395 23 A7 -0.01811 0.06515 -0.00286 0.13412 24 A8 0.00924 -0.04168 -0.00095 0.13717 25 A9 0.00969 -0.01932 0.00061 0.15877 26 A10 -0.06906 -0.21514 0.00227 0.15969 27 A11 -0.00330 0.02921 0.00785 0.18557 28 A12 -0.00032 -0.00451 -0.00131 0.21733 29 A13 0.02259 0.10854 0.00006 0.36024 30 A14 -0.00315 -0.06021 0.00012 0.36030 31 A15 0.01103 0.00756 -0.00001 0.36031 32 A16 -0.07789 0.23141 0.00002 0.36045 33 A17 -0.00067 -0.01512 0.00003 0.36058 34 A18 0.02387 -0.02931 -0.00008 0.36059 35 A19 0.00882 0.05123 0.00028 0.36059 36 A20 -0.00952 -0.10970 -0.00035 0.36164 37 A21 0.01342 0.01509 0.00005 0.36368 38 A22 0.00178 0.03715 0.00020 0.36377 39 A23 0.00069 -0.03119 -0.00433 0.40926 40 A24 -0.00191 -0.00843 0.00130 0.42967 41 A25 0.09129 -0.13764 -0.00143 0.44296 42 A26 0.00152 -0.12074 -0.00122 0.45505 43 A27 -0.02237 0.09436 0.000001000.00000 44 A28 -0.00557 0.03707 0.000001000.00000 45 A29 0.00013 0.01972 0.000001000.00000 46 A30 -0.01330 0.00731 0.000001000.00000 47 D1 0.07936 0.12917 0.000001000.00000 48 D2 0.07278 0.10603 0.000001000.00000 49 D3 0.07454 0.20171 0.000001000.00000 50 D4 0.06796 0.17857 0.000001000.00000 51 D5 -0.00307 0.01050 0.000001000.00000 52 D6 -0.00965 -0.01264 0.000001000.00000 53 D7 0.01487 0.14450 0.000001000.00000 54 D8 0.04840 -0.02667 0.000001000.00000 55 D9 0.09280 0.01968 0.000001000.00000 56 D10 -0.06598 0.10349 0.000001000.00000 57 D11 -0.03245 -0.06767 0.000001000.00000 58 D12 0.01195 -0.02133 0.000001000.00000 59 D13 -0.02861 0.11299 0.000001000.00000 60 D14 0.00492 -0.05818 0.000001000.00000 61 D15 0.04932 -0.01183 0.000001000.00000 62 D16 0.07228 0.19073 0.000001000.00000 63 D17 0.04130 0.07227 0.000001000.00000 64 D18 -0.01078 -0.15118 0.000001000.00000 65 D19 0.07879 0.21113 0.000001000.00000 66 D20 0.04781 0.09267 0.000001000.00000 67 D21 -0.00427 -0.13078 0.000001000.00000 68 D22 0.00281 0.23951 0.000001000.00000 69 D23 0.04946 0.21915 0.000001000.00000 70 D24 0.09721 0.19289 0.000001000.00000 71 D25 -0.07874 0.01463 0.000001000.00000 72 D26 -0.03209 -0.00573 0.000001000.00000 73 D27 0.01566 -0.03199 0.000001000.00000 74 D28 -0.03723 0.06922 0.000001000.00000 75 D29 0.00943 0.04887 0.000001000.00000 76 D30 0.05718 0.02261 0.000001000.00000 77 D31 -0.05948 0.04830 0.000001000.00000 78 D32 -0.06475 0.07345 0.000001000.00000 79 D33 0.01930 -0.08103 0.000001000.00000 80 D34 0.01403 -0.05589 0.000001000.00000 81 D35 -0.04246 0.12040 0.000001000.00000 82 D36 -0.04773 0.14555 0.000001000.00000 83 D37 -0.07868 0.27293 0.000001000.00000 84 D38 0.00960 -0.06307 0.000001000.00000 85 D39 -0.06640 0.19035 0.000001000.00000 86 D40 -0.07328 0.24643 0.000001000.00000 87 D41 0.01501 -0.08957 0.000001000.00000 88 D42 -0.06099 0.16385 0.000001000.00000 RFO step: Lambda0=9.939209424D-06 Lambda=-3.17569662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.04346295 RMS(Int)= 0.00906563 Iteration 2 RMS(Cart)= 0.01413928 RMS(Int)= 0.00019814 Iteration 3 RMS(Cart)= 0.00003308 RMS(Int)= 0.00019690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58965 -0.00116 0.00000 -0.00627 -0.00627 2.58338 R2 6.16751 -0.00222 0.00000 -0.03424 -0.03413 6.13338 R3 2.02372 0.00002 0.00000 0.00063 0.00063 2.02435 R4 2.03032 -0.00013 0.00000 -0.00052 -0.00052 2.02980 R5 2.63548 -0.00270 0.00000 -0.00524 -0.00529 2.63019 R6 2.03445 0.00018 0.00000 0.00029 0.00029 2.03474 R7 7.11266 -0.02702 0.00000 -0.28765 -0.28772 6.82494 R8 2.02901 0.00006 0.00000 0.00018 0.00018 2.02919 R9 2.01989 -0.00017 0.00000 -0.00023 -0.00023 2.01966 R10 2.60230 -0.00143 0.00000 -0.00749 -0.00754 2.59477 R11 2.02879 -0.00017 0.00000 -0.00055 -0.00055 2.02824 R12 2.02495 -0.00006 0.00000 0.00003 0.00003 2.02499 R13 2.62542 -0.00312 0.00000 -0.00248 -0.00248 2.62293 R14 2.03555 0.00018 0.00000 0.00009 0.00009 2.03564 R15 2.02108 0.00003 0.00000 0.00057 0.00057 2.02165 R16 2.02886 0.00029 0.00000 0.00048 0.00048 2.02934 A1 1.05555 -0.00028 0.00000 -0.01898 -0.01896 1.03659 A2 2.16630 0.00060 0.00000 0.00481 0.00516 2.17146 A3 2.06574 -0.00102 0.00000 -0.00197 -0.00217 2.06357 A4 2.36179 0.00222 0.00000 0.03209 0.03184 2.39363 A5 1.55171 -0.00223 0.00000 -0.00833 -0.00816 1.54356 A6 2.01217 0.00041 0.00000 -0.00412 -0.00425 2.00792 A7 2.20347 -0.00182 0.00000 -0.01214 -0.01261 2.19086 A8 2.04715 0.00053 0.00000 0.00083 0.00086 2.04801 A9 2.01737 0.00115 0.00000 0.00698 0.00708 2.02445 A10 0.86148 0.00180 0.00000 0.02459 0.02448 0.88595 A11 2.01124 0.00240 0.00000 0.00684 0.00672 2.01796 A12 2.19416 -0.00235 0.00000 -0.00876 -0.00956 2.18460 A13 2.26941 0.00145 0.00000 0.01085 0.01074 2.28015 A14 1.71775 -0.00051 0.00000 0.00372 0.00402 1.72177 A15 2.06539 -0.00067 0.00000 -0.00596 -0.00630 2.05909 A16 0.91860 0.00258 0.00000 0.01474 0.01431 0.93291 A17 1.64902 -0.00338 0.00000 -0.02257 -0.02238 1.62664 A18 2.34113 0.00009 0.00000 0.01113 0.01103 2.35216 A19 2.09758 -0.00178 0.00000 -0.00773 -0.00759 2.08999 A20 2.12640 0.00061 0.00000 0.00732 0.00723 2.13363 A21 2.03264 0.00128 0.00000 0.00036 0.00035 2.03299 A22 2.23205 -0.00257 0.00000 -0.01650 -0.01640 2.21565 A23 2.02690 0.00102 0.00000 0.00474 0.00443 2.03133 A24 2.01754 0.00138 0.00000 0.00826 0.00799 2.02553 A25 0.97041 -0.00181 0.00000 -0.01160 -0.01106 0.95935 A26 1.74868 -0.00006 0.00000 0.00433 0.00381 1.75249 A27 2.24265 0.00231 0.00000 0.02876 0.02862 2.27126 A28 2.18992 -0.00249 0.00000 -0.01203 -0.01211 2.17781 A29 2.02558 0.00206 0.00000 0.00627 0.00621 2.03179 A30 2.03020 -0.00007 0.00000 -0.00349 -0.00394 2.02627 D1 1.01544 -0.00385 0.00000 -0.05738 -0.05717 0.95827 D2 -1.93065 -0.00308 0.00000 -0.03065 -0.03048 -1.96113 D3 -3.04923 -0.00137 0.00000 -0.02705 -0.02698 -3.07621 D4 0.28787 -0.00060 0.00000 -0.00033 -0.00029 0.28758 D5 -0.21846 -0.00135 0.00000 -0.03279 -0.03269 -0.25114 D6 3.11864 -0.00058 0.00000 -0.00607 -0.00599 3.11265 D7 2.87976 0.00208 0.00000 0.03427 0.03418 2.91394 D8 0.67604 0.00463 0.00000 0.04910 0.04899 0.72503 D9 -1.69654 0.00233 0.00000 0.01809 0.01789 -1.67865 D10 0.95764 0.00197 0.00000 0.05129 0.05143 1.00908 D11 -1.24607 0.00452 0.00000 0.06612 0.06625 -1.17983 D12 2.66453 0.00222 0.00000 0.03512 0.03514 2.69967 D13 -1.24216 0.00250 0.00000 0.04529 0.04532 -1.19684 D14 2.83731 0.00506 0.00000 0.06012 0.06013 2.89744 D15 0.46472 0.00276 0.00000 0.02912 0.02903 0.49375 D16 -1.09541 0.00299 0.00000 0.04823 0.04862 -1.04679 D17 3.05548 0.00277 0.00000 0.03842 0.03848 3.09396 D18 0.08614 0.00703 0.00000 0.09316 0.09317 0.17931 D19 1.85359 0.00218 0.00000 0.02134 0.02167 1.87526 D20 -0.27871 0.00196 0.00000 0.01153 0.01153 -0.26717 D21 3.03514 0.00622 0.00000 0.06627 0.06623 3.10137 D22 2.87187 0.00149 0.00000 0.03577 0.03560 2.90747 D23 -1.22831 0.00095 0.00000 0.03879 0.03864 -1.18967 D24 1.11628 -0.00156 0.00000 0.01885 0.01879 1.13507 D25 -1.82770 0.00550 0.00000 0.05760 0.05751 -1.77019 D26 0.35530 0.00496 0.00000 0.06062 0.06055 0.41585 D27 2.69989 0.00245 0.00000 0.04068 0.04071 2.74060 D28 0.59262 0.00531 0.00000 0.06526 0.06510 0.65772 D29 2.77562 0.00477 0.00000 0.06829 0.06814 2.84376 D30 -1.16297 0.00226 0.00000 0.04835 0.04830 -1.11468 D31 0.94420 -0.00076 0.00000 -0.03019 -0.03016 0.91404 D32 -2.06679 0.00076 0.00000 0.00290 0.00292 -2.06388 D33 -0.28986 0.00035 0.00000 -0.01634 -0.01615 -0.30601 D34 2.98233 0.00188 0.00000 0.01676 0.01693 2.99926 D35 3.10604 -0.00035 0.00000 -0.01616 -0.01609 3.08995 D36 0.09504 0.00117 0.00000 0.01694 0.01699 0.11203 D37 -1.21552 0.00474 0.00000 0.07458 0.07478 -1.14073 D38 0.12875 0.00520 0.00000 0.08120 0.08133 0.21008 D39 2.96759 0.00325 0.00000 0.04450 0.04459 3.01218 D40 1.79607 0.00320 0.00000 0.04143 0.04158 1.83765 D41 3.14034 0.00366 0.00000 0.04805 0.04812 -3.09472 D42 -0.30400 0.00171 0.00000 0.01134 0.01139 -0.29262 Item Value Threshold Converged? Maximum Force 0.027017 0.000450 NO RMS Force 0.003842 0.000300 NO Maximum Displacement 0.162282 0.001800 NO RMS Displacement 0.054908 0.001200 NO Predicted change in Energy=-1.392228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576040 -0.231450 0.327212 2 6 0 -1.150069 0.463738 -0.770118 3 6 0 -0.334125 -0.038971 -1.779439 4 6 0 0.336776 0.278612 1.755066 5 6 0 1.064095 -0.450668 0.847026 6 6 0 1.588307 -0.000046 -0.356582 7 1 0 -2.250456 0.154853 1.064426 8 1 0 -1.289837 1.531347 -0.764133 9 1 0 1.114194 -1.513264 1.016638 10 1 0 1.648130 1.027083 -0.649703 11 1 0 2.234809 -0.679122 -0.880133 12 1 0 -1.468360 -1.300162 0.324995 13 1 0 -0.133762 0.633173 -2.592534 14 1 0 -0.068667 -1.066993 -1.901704 15 1 0 0.357802 1.350989 1.715933 16 1 0 -0.072763 -0.159185 2.643259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367067 0.000000 3 C 2.453035 1.391836 0.000000 4 C 2.440859 2.936244 3.611605 0.000000 5 C 2.699737 2.890297 3.003803 1.373091 0.000000 6 C 3.245645 2.807990 2.392024 2.470433 1.387996 7 H 1.071238 2.161438 3.434743 2.680684 3.376414 8 H 2.092941 1.076736 2.100031 3.249858 3.473502 9 H 3.058711 3.496844 3.476954 2.088175 1.077213 10 H 3.596324 2.856882 2.518354 2.839502 2.182898 11 H 4.022520 3.574301 2.796062 3.385862 2.099010 12 H 1.074125 2.100458 2.702912 2.792158 2.721670 13 H 3.369370 2.093510 1.073800 4.387338 3.800020 14 H 2.817512 2.189304 1.068759 3.917525 3.036203 15 H 2.858742 3.039958 3.824707 1.073297 2.121278 16 H 2.762089 3.633148 4.432044 1.071576 2.145661 6 7 8 9 10 6 C 0.000000 7 H 4.096261 0.000000 8 H 3.285570 2.482167 0.000000 9 H 2.097700 3.755764 4.268508 0.000000 10 H 1.069809 4.347183 2.983124 3.084662 0.000000 11 H 1.073878 4.959277 4.162062 2.355698 1.818907 12 H 3.390879 1.809835 3.038999 2.682045 4.009815 13 H 2.892398 4.252357 2.342279 4.380719 2.665501 14 H 2.504264 3.879567 3.088154 3.180415 2.983296 15 H 2.763107 2.942484 2.982947 3.043861 2.714056 16 H 3.432714 2.708076 3.993681 2.426581 3.900295 11 12 13 14 15 11 H 0.000000 12 H 3.943537 0.000000 13 H 3.203836 3.745785 0.000000 14 H 2.549520 2.640397 1.836313 0.000000 15 H 3.792633 3.506876 4.395428 4.372164 0.000000 16 H 4.243762 2.936643 5.295760 4.634741 1.823717 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 0.599471 1.458880 -0.363299 2 6 0 1.312908 0.526648 0.337288 3 6 0 1.647454 -0.745406 -0.117869 4 6 0 -1.616420 0.727474 0.352706 5 6 0 -1.331702 -0.427450 -0.333200 6 6 0 -0.603858 -1.514857 0.129750 7 1 0 0.400698 2.453538 -0.018776 8 1 0 1.464038 0.706736 1.388044 9 1 0 -1.576462 -0.433957 -1.382217 10 1 0 -0.321951 -1.670776 1.149902 11 1 0 -0.586402 -2.382323 -0.503032 12 1 0 0.463240 1.307223 -1.417901 13 1 0 2.252410 -1.332381 0.547364 14 1 0 1.524074 -1.092417 -1.121166 15 1 0 -1.518408 0.750163 1.421277 16 1 0 -2.148358 1.542461 -0.095750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345901 3.3225771 2.2059382 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 223.8476967910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001214 -0.006293 0.003991 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724228. 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) = -231.586165355 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0025 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 0.008997839 -0.000043040 0.007776598 2 6 -0.006267493 -0.001340720 -0.007362710 3 6 0.012787242 0.010713303 0.031570665 4 6 -0.011399342 -0.006174459 -0.025063883 5 6 0.013590633 0.000628450 0.002793926 6 6 -0.011711423 -0.004287117 -0.005613264 7 1 -0.001389502 0.004850169 -0.003665477 8 1 -0.005818322 -0.000651543 -0.003908677 9 1 0.002507714 0.000173863 0.000686556 10 1 0.005698061 0.002664036 0.009635125 11 1 -0.001406014 0.002389146 -0.005202297 12 1 0.000225389 -0.000023638 0.003252356 13 1 0.008713940 -0.004136042 -0.001301514 14 1 -0.012604888 -0.003113968 -0.002863228 15 1 -0.004933835 0.000110874 -0.001264631 16 1 0.003010001 -0.001759313 0.000530455 ------------------------------------------------------------------- Cartesian Forces: Max 0.031570665 RMS 0.008254870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022022990 RMS 0.003386824 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 --- -0.08519 0.00478 0.01051 0.01983 0.02070 Eigenvalues --- 0.02321 0.02414 0.02534 0.02719 0.02870 Eigenvalues --- 0.03030 0.03430 0.03622 0.04352 0.06434 Eigenvalues --- 0.07215 0.08489 0.09689 0.10502 0.11615 Eigenvalues --- 0.11814 0.12442 0.13361 0.13703 0.15811 Eigenvalues --- 0.15892 0.18601 0.21735 0.36024 0.36030 Eigenvalues --- 0.36031 0.36045 0.36058 0.36059 0.36059 Eigenvalues --- 0.36165 0.36368 0.36377 0.40925 0.42956 Eigenvalues --- 0.44294 0.455171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D40 D22 A16 A10 1 0.27112 0.24459 0.23536 0.23042 -0.21632 D23 D19 A1 D3 D16 1 0.21380 0.21068 0.20389 0.20252 0.19020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04130 0.11396 -0.00149 -0.08519 2 R2 -0.64202 -0.04287 -0.02854 0.00478 3 R3 0.00207 0.00257 -0.00210 0.01051 4 R4 0.00167 -0.00588 0.00078 0.01983 5 R5 -0.03393 -0.07810 -0.00059 0.02070 6 R6 0.00001 -0.00126 0.00039 0.02321 7 R7 0.66500 0.12895 -0.00133 0.02414 8 R8 -0.00150 0.00154 0.00677 0.02534 9 R9 -0.00100 -0.00119 0.00313 0.02719 10 R10 -0.04034 0.08961 0.00027 0.02870 11 R11 -0.00118 -0.00457 0.00235 0.03030 12 R12 -0.00142 0.00288 -0.00682 0.03430 13 R13 0.03467 -0.10778 0.00193 0.03622 14 R14 -0.00001 0.00091 -0.00336 0.04352 15 R15 0.00184 -0.00464 0.00064 0.06434 16 R16 0.00196 0.00265 0.00298 0.07215 17 A1 0.08228 0.20389 0.00144 0.08489 18 A2 -0.00053 -0.10228 0.00085 0.09689 19 A3 -0.00114 0.03911 0.00053 0.10502 20 A4 -0.03146 -0.02958 -0.00057 0.11615 21 A5 0.00970 -0.00586 -0.00040 0.11814 22 A6 -0.01709 0.01284 -0.00063 0.12442 23 A7 -0.01375 0.06395 -0.00211 0.13361 24 A8 0.00835 -0.04047 0.00007 0.13703 25 A9 0.00624 -0.01861 0.00027 0.15811 26 A10 -0.06989 -0.21632 0.00186 0.15892 27 A11 -0.00408 0.02938 0.00503 0.18601 28 A12 0.00234 0.00323 -0.00279 0.21735 29 A13 0.02121 0.11209 0.00021 0.36024 30 A14 -0.00428 -0.06684 0.00001 0.36030 31 A15 0.01214 0.01023 0.00005 0.36031 32 A16 -0.07726 0.23042 0.00005 0.36045 33 A17 -0.00098 -0.01513 0.00000 0.36058 34 A18 0.02343 -0.02830 -0.00005 0.36059 35 A19 0.00751 0.05300 0.00013 0.36059 36 A20 -0.00870 -0.11097 -0.00007 0.36165 37 A21 0.01411 0.01464 0.00001 0.36368 38 A22 0.00359 0.03661 0.00008 0.36377 39 A23 -0.00131 -0.03048 -0.00057 0.40925 40 A24 -0.00166 -0.00919 0.00055 0.42956 41 A25 0.08635 -0.13769 -0.00257 0.44294 42 A26 0.00322 -0.12116 -0.00108 0.45517 43 A27 -0.02171 0.09320 0.000001000.00000 44 A28 -0.00656 0.03909 0.000001000.00000 45 A29 0.00001 0.02339 0.000001000.00000 46 A30 -0.01334 0.00985 0.000001000.00000 47 D1 0.07658 0.13542 0.000001000.00000 48 D2 0.07092 0.11200 0.000001000.00000 49 D3 0.07117 0.20252 0.000001000.00000 50 D4 0.06551 0.17910 0.000001000.00000 51 D5 -0.00367 0.01372 0.000001000.00000 52 D6 -0.00933 -0.00970 0.000001000.00000 53 D7 0.01208 0.14866 0.000001000.00000 54 D8 0.04622 -0.02626 0.000001000.00000 55 D9 0.09127 0.02071 0.000001000.00000 56 D10 -0.07204 0.10303 0.000001000.00000 57 D11 -0.03790 -0.07189 0.000001000.00000 58 D12 0.00715 -0.02492 0.000001000.00000 59 D13 -0.03262 0.11200 0.000001000.00000 60 D14 0.00152 -0.06291 0.000001000.00000 61 D15 0.04657 -0.01594 0.000001000.00000 62 D16 0.06980 0.19020 0.000001000.00000 63 D17 0.04282 0.07456 0.000001000.00000 64 D18 -0.01274 -0.14969 0.000001000.00000 65 D19 0.07567 0.21068 0.000001000.00000 66 D20 0.04870 0.09504 0.000001000.00000 67 D21 -0.00686 -0.12921 0.000001000.00000 68 D22 -0.00031 0.23536 0.000001000.00000 69 D23 0.04568 0.21380 0.000001000.00000 70 D24 0.09236 0.18925 0.000001000.00000 71 D25 -0.08133 0.01255 0.000001000.00000 72 D26 -0.03533 -0.00901 0.000001000.00000 73 D27 0.01134 -0.03356 0.000001000.00000 74 D28 -0.03988 0.06872 0.000001000.00000 75 D29 0.00611 0.04715 0.000001000.00000 76 D30 0.05278 0.02260 0.000001000.00000 77 D31 -0.06007 0.04660 0.000001000.00000 78 D32 -0.06463 0.07145 0.000001000.00000 79 D33 0.01689 -0.08015 0.000001000.00000 80 D34 0.01233 -0.05529 0.000001000.00000 81 D35 -0.04592 0.12085 0.000001000.00000 82 D36 -0.05047 0.14570 0.000001000.00000 83 D37 -0.07757 0.27112 0.000001000.00000 84 D38 0.00798 -0.06416 0.000001000.00000 85 D39 -0.06355 0.18879 0.000001000.00000 86 D40 -0.07300 0.24459 0.000001000.00000 87 D41 0.01255 -0.09069 0.000001000.00000 88 D42 -0.05898 0.16226 0.000001000.00000 RFO step: Lambda0=2.596358947D-05 Lambda=-2.76953320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04350665 RMS(Int)= 0.00851911 Iteration 2 RMS(Cart)= 0.01309004 RMS(Int)= 0.00030992 Iteration 3 RMS(Cart)= 0.00002701 RMS(Int)= 0.00030930 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58338 0.00147 0.00000 0.00491 0.00507 2.58845 R2 6.13338 -0.00152 0.00000 -0.02970 -0.02973 6.10365 R3 2.02435 0.00010 0.00000 0.00105 0.00105 2.02540 R4 2.02980 0.00004 0.00000 -0.00013 -0.00013 2.02968 R5 2.63019 -0.00062 0.00000 -0.00223 -0.00208 2.62811 R6 2.03474 0.00009 0.00000 0.00010 0.00010 2.03484 R7 6.82494 -0.02202 0.00000 -0.28162 -0.28184 6.54311 R8 2.02919 0.00002 0.00000 0.00015 0.00015 2.02934 R9 2.01966 0.00019 0.00000 0.00095 0.00095 2.02061 R10 2.59477 0.00051 0.00000 -0.00002 0.00013 2.59490 R11 2.02824 0.00006 0.00000 0.00004 0.00004 2.02827 R12 2.02499 0.00001 0.00000 0.00032 0.00032 2.02530 R13 2.62293 -0.00160 0.00000 -0.00203 -0.00186 2.62107 R14 2.03564 0.00005 0.00000 -0.00017 -0.00017 2.03547 R15 2.02165 0.00024 0.00000 0.00129 0.00129 2.02293 R16 2.02934 0.00018 0.00000 0.00048 0.00048 2.02982 A1 1.03659 -0.00046 0.00000 -0.01185 -0.01176 1.02483 A2 2.17146 0.00045 0.00000 0.00022 0.00042 2.17188 A3 2.06357 -0.00069 0.00000 -0.00158 -0.00167 2.06189 A4 2.39363 0.00230 0.00000 0.03639 0.03613 2.42975 A5 1.54356 -0.00142 0.00000 -0.00384 -0.00383 1.53973 A6 2.00792 0.00005 0.00000 -0.00528 -0.00562 2.00230 A7 2.19086 -0.00315 0.00000 -0.02016 -0.02034 2.17052 A8 2.04801 0.00155 0.00000 0.00647 0.00625 2.05426 A9 2.02445 0.00134 0.00000 0.00759 0.00747 2.03191 A10 0.88595 0.00229 0.00000 0.03050 0.03061 0.91657 A11 2.01796 0.00178 0.00000 0.01027 0.00956 2.02752 A12 2.18460 -0.00198 0.00000 -0.01707 -0.01845 2.16615 A13 2.28015 0.00148 0.00000 0.01997 0.01969 2.29984 A14 1.72177 -0.00022 0.00000 0.00699 0.00753 1.72930 A15 2.05909 -0.00077 0.00000 -0.00900 -0.00982 2.04927 A16 0.93291 0.00220 0.00000 0.02489 0.02462 0.95753 A17 1.62664 -0.00284 0.00000 -0.02366 -0.02344 1.60320 A18 2.35216 0.00111 0.00000 0.02250 0.02234 2.37451 A19 2.08999 -0.00132 0.00000 -0.00710 -0.00693 2.08306 A20 2.13363 0.00066 0.00000 0.00511 0.00453 2.13816 A21 2.03299 0.00052 0.00000 -0.00332 -0.00319 2.02980 A22 2.21565 -0.00378 0.00000 -0.02654 -0.02647 2.18918 A23 2.03133 0.00200 0.00000 0.01156 0.01103 2.04236 A24 2.02553 0.00148 0.00000 0.00882 0.00835 2.03388 A25 0.95935 -0.00049 0.00000 0.00004 0.00088 0.96022 A26 1.75249 -0.00048 0.00000 -0.00094 -0.00146 1.75104 A27 2.27126 0.00237 0.00000 0.03794 0.03764 2.30891 A28 2.17781 -0.00227 0.00000 -0.02022 -0.02051 2.15730 A29 2.03179 0.00142 0.00000 0.00758 0.00699 2.03878 A30 2.02627 -0.00002 0.00000 -0.00425 -0.00498 2.02129 D1 0.95827 -0.00394 0.00000 -0.06479 -0.06457 0.89370 D2 -1.96113 -0.00273 0.00000 -0.03234 -0.03214 -1.99326 D3 -3.07621 -0.00139 0.00000 -0.02486 -0.02482 -3.10103 D4 0.28758 -0.00018 0.00000 0.00759 0.00760 0.29519 D5 -0.25114 -0.00214 0.00000 -0.05124 -0.05109 -0.30224 D6 3.11265 -0.00094 0.00000 -0.01879 -0.01867 3.09398 D7 2.91394 0.00181 0.00000 0.03621 0.03602 2.94996 D8 0.72503 0.00417 0.00000 0.06085 0.06082 0.78585 D9 -1.67865 0.00204 0.00000 0.02422 0.02416 -1.65449 D10 1.00908 0.00216 0.00000 0.05615 0.05616 1.06524 D11 -1.17983 0.00452 0.00000 0.08079 0.08096 -1.09887 D12 2.69967 0.00239 0.00000 0.04416 0.04430 2.74397 D13 -1.19684 0.00220 0.00000 0.04228 0.04208 -1.15476 D14 2.89744 0.00456 0.00000 0.06692 0.06688 2.96432 D15 0.49375 0.00244 0.00000 0.03029 0.03023 0.52398 D16 -1.04679 0.00295 0.00000 0.05913 0.05972 -0.98707 D17 3.09396 0.00211 0.00000 0.03877 0.03874 3.13270 D18 0.17931 0.00719 0.00000 0.12164 0.12145 0.30076 D19 1.87526 0.00179 0.00000 0.02700 0.02759 1.90285 D20 -0.26717 0.00095 0.00000 0.00664 0.00661 -0.26056 D21 3.10137 0.00603 0.00000 0.08951 0.08932 -3.09250 D22 2.90747 0.00141 0.00000 0.03918 0.03920 2.94667 D23 -1.18967 0.00113 0.00000 0.03897 0.03885 -1.15082 D24 1.13507 -0.00088 0.00000 0.02248 0.02225 1.15732 D25 -1.77019 0.00488 0.00000 0.06456 0.06470 -1.70549 D26 0.41585 0.00460 0.00000 0.06435 0.06436 0.48021 D27 2.74060 0.00259 0.00000 0.04785 0.04776 2.78835 D28 0.65772 0.00499 0.00000 0.08321 0.08322 0.74095 D29 2.84376 0.00471 0.00000 0.08300 0.08288 2.92664 D30 -1.11468 0.00270 0.00000 0.06650 0.06628 -1.04840 D31 0.91404 -0.00197 0.00000 -0.04555 -0.04546 0.86858 D32 -2.06388 0.00007 0.00000 0.00006 0.00006 -2.06382 D33 -0.30601 -0.00089 0.00000 -0.03847 -0.03830 -0.34431 D34 2.99926 0.00116 0.00000 0.00714 0.00722 3.00648 D35 3.08995 -0.00031 0.00000 -0.01301 -0.01277 3.07717 D36 0.11203 0.00173 0.00000 0.03261 0.03275 0.14478 D37 -1.14073 0.00487 0.00000 0.09308 0.09306 -1.04768 D38 0.21008 0.00571 0.00000 0.10938 0.10933 0.31941 D39 3.01218 0.00276 0.00000 0.05032 0.05023 3.06241 D40 1.83765 0.00288 0.00000 0.04784 0.04797 1.88562 D41 -3.09472 0.00372 0.00000 0.06413 0.06424 -3.03047 D42 -0.29262 0.00076 0.00000 0.00507 0.00514 -0.28747 Item Value Threshold Converged? Maximum Force 0.022023 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.157993 0.001800 NO RMS Displacement 0.052942 0.001200 NO Predicted change in Energy=-1.360406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563246 -0.202054 0.365599 2 6 0 -1.143505 0.478688 -0.746434 3 6 0 -0.287037 -0.043540 -1.709706 4 6 0 0.293469 0.246310 1.691420 5 6 0 1.072391 -0.468088 0.814788 6 6 0 1.570197 0.006933 -0.389512 7 1 0 -2.251018 0.186078 1.090214 8 1 0 -1.296299 1.544359 -0.768295 9 1 0 1.151372 -1.529043 0.983113 10 1 0 1.640024 1.047088 -0.632721 11 1 0 2.227741 -0.645645 -0.933150 12 1 0 -1.455029 -1.270594 0.376233 13 1 0 -0.050156 0.603311 -2.533534 14 1 0 -0.081823 -1.086269 -1.827686 15 1 0 0.287345 1.318204 1.636518 16 1 0 -0.114393 -0.185804 2.583362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369748 0.000000 3 C 2.441460 1.390738 0.000000 4 C 2.325128 2.839370 3.462464 0.000000 5 C 2.686843 2.871236 2.898509 1.373160 0.000000 6 C 3.229913 2.777432 2.279206 2.453083 1.387010 7 H 1.071795 2.164597 3.427754 2.615242 3.398359 8 H 2.099271 1.076791 2.103875 3.203512 3.488093 9 H 3.084051 3.505535 3.395145 2.095132 1.077124 10 H 3.580214 2.843245 2.462301 2.802871 2.171002 11 H 4.031763 3.558692 2.699941 3.380142 2.102772 12 H 1.074058 2.101765 2.687194 2.662322 2.687787 13 H 3.367941 2.098731 1.073882 4.253912 3.690430 14 H 2.790511 2.178386 1.069260 3.781629 2.949072 15 H 2.711292 2.903546 3.658070 1.073316 2.117162 16 H 2.649134 3.547980 4.298893 1.071744 2.148487 6 7 8 9 10 6 C 0.000000 7 H 4.101630 0.000000 8 H 3.274746 2.492081 0.000000 9 H 2.102079 3.811741 4.301666 0.000000 10 H 1.070490 4.341664 2.981217 3.079959 0.000000 11 H 1.074135 4.984481 4.152368 2.368761 1.816870 12 H 3.372008 1.807003 3.042877 2.688573 3.996122 13 H 2.752824 4.260214 2.356802 4.284555 2.582002 14 H 2.447980 3.852066 3.085039 3.101195 2.990637 15 H 2.733119 2.832568 2.888287 3.046358 2.655690 16 H 3.422422 2.633050 3.952717 2.442796 3.865384 11 12 13 14 15 11 H 0.000000 12 H 3.958263 0.000000 13 H 3.051219 3.735229 0.000000 14 H 2.515637 2.603254 1.831367 0.000000 15 H 3.771609 3.365421 4.244328 4.233023 0.000000 16 H 4.250048 2.800981 5.177785 4.502138 1.822072 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 0.619868 1.445887 -0.350077 2 6 0 1.321232 0.481263 0.323569 3 6 0 1.527786 -0.811298 -0.146297 4 6 0 -1.500859 0.793310 0.344819 5 6 0 -1.335598 -0.396504 -0.320464 6 6 0 -0.627068 -1.490837 0.153050 7 1 0 0.489979 2.452553 -0.005844 8 1 0 1.532361 0.651713 1.365610 9 1 0 -1.618966 -0.419665 -1.359388 10 1 0 -0.374776 -1.632447 1.183702 11 1 0 -0.648825 -2.379768 -0.449523 12 1 0 0.443996 1.303981 -1.400092 13 1 0 2.105278 -1.458672 0.486658 14 1 0 1.399041 -1.106411 -1.165930 15 1 0 -1.350276 0.827480 1.406969 16 1 0 -2.009986 1.630309 -0.089759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174089 3.5506672 2.2919991 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 226.3221771130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.001268 -0.008345 0.020256 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724370. 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) = -231.599317668 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010123491 -0.000284989 0.006365589 2 6 -0.007203919 -0.000654536 -0.005741166 3 6 0.012486468 0.007952426 0.025752501 4 6 -0.011178660 -0.005175658 -0.021511036 5 6 0.012050273 -0.000138798 0.005103987 6 6 -0.011611988 -0.002336527 -0.006659489 7 1 -0.001540465 0.004882010 -0.003865919 8 1 -0.004637203 -0.000857584 -0.002980263 9 1 0.002031773 0.000420483 0.000784612 10 1 0.005492999 0.001887131 0.008250505 11 1 -0.001111872 0.002328212 -0.004500391 12 1 -0.000767040 0.000013205 0.002390532 13 1 0.006773650 -0.004050315 -0.001334126 14 1 -0.011147751 -0.002224382 -0.003308866 15 1 -0.003682820 -0.000100615 0.000056568 16 1 0.003923064 -0.001660062 0.001196962 ------------------------------------------------------------------- Cartesian Forces: Max 0.025752501 RMS 0.007261085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016287383 RMS 0.002771873 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 --- -0.08471 0.00810 0.01048 0.01985 0.02079 Eigenvalues --- 0.02306 0.02420 0.02516 0.02725 0.02862 Eigenvalues --- 0.02998 0.03500 0.03671 0.04366 0.06418 Eigenvalues --- 0.07260 0.08306 0.09493 0.10222 0.11559 Eigenvalues --- 0.12221 0.12501 0.13252 0.13809 0.15694 Eigenvalues --- 0.15774 0.18660 0.21646 0.36026 0.36030 Eigenvalues --- 0.36031 0.36045 0.36058 0.36059 0.36059 Eigenvalues --- 0.36165 0.36368 0.36378 0.40998 0.42981 Eigenvalues --- 0.44291 0.455341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D40 D22 A16 A10 1 0.26427 0.23971 0.23041 0.22800 -0.21915 D19 D23 D3 A1 D16 1 0.20823 0.20758 0.20407 0.20080 0.18663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03947 0.11299 -0.00296 -0.08471 2 R2 -0.64586 -0.03882 -0.02213 0.00810 3 R3 0.00193 0.00252 -0.00745 0.01048 4 R4 0.00158 -0.00584 0.00051 0.01985 5 R5 -0.03285 -0.07771 0.00063 0.02079 6 R6 0.00000 -0.00130 0.00149 0.02306 7 R7 0.66456 0.15030 -0.00201 0.02420 8 R8 -0.00158 0.00154 0.00346 0.02516 9 R9 -0.00116 -0.00114 0.00484 0.02725 10 R10 -0.03868 0.08987 0.00033 0.02862 11 R11 -0.00127 -0.00456 0.00225 0.02998 12 R12 -0.00153 0.00289 -0.00549 0.03500 13 R13 0.03383 -0.10792 -0.00372 0.03671 14 R14 -0.00001 0.00088 -0.00182 0.04366 15 R15 0.00167 -0.00463 0.00052 0.06418 16 R16 0.00186 0.00264 0.00181 0.07260 17 A1 0.07933 0.20080 0.00117 0.08306 18 A2 -0.00077 -0.10477 0.00100 0.09493 19 A3 -0.00230 0.03884 0.00053 0.10222 20 A4 -0.02904 -0.03193 0.00053 0.11559 21 A5 0.00782 -0.00336 0.00009 0.12221 22 A6 -0.01653 0.01256 -0.00042 0.12501 23 A7 -0.00951 0.06306 -0.00109 0.13252 24 A8 0.00777 -0.03946 -0.00042 0.13809 25 A9 0.00252 -0.01756 0.00009 0.15694 26 A10 -0.07112 -0.21915 0.00080 0.15774 27 A11 -0.00424 0.03047 0.00275 0.18660 28 A12 0.00605 0.01501 -0.00312 0.21646 29 A13 0.01981 0.11553 0.00043 0.36026 30 A14 -0.00584 -0.07654 -0.00002 0.36030 31 A15 0.01338 0.01443 0.00002 0.36031 32 A16 -0.07676 0.22800 0.00002 0.36045 33 A17 -0.00180 -0.01401 -0.00007 0.36058 34 A18 0.02294 -0.02696 -0.00005 0.36059 35 A19 0.00676 0.05339 0.00005 0.36059 36 A20 -0.00699 -0.11396 -0.00001 0.36165 37 A21 0.01488 0.01320 -0.00001 0.36368 38 A22 0.00477 0.03558 -0.00016 0.36378 39 A23 -0.00366 -0.02952 0.00080 0.40998 40 A24 -0.00048 -0.00961 0.00053 0.42981 41 A25 0.08137 -0.13843 -0.00002 0.44291 42 A26 0.00538 -0.12313 -0.00007 0.45534 43 A27 -0.02065 0.09079 0.000001000.00000 44 A28 -0.00846 0.04451 0.000001000.00000 45 A29 -0.00008 0.02794 0.000001000.00000 46 A30 -0.01377 0.01424 0.000001000.00000 47 D1 0.07283 0.14530 0.000001000.00000 48 D2 0.06858 0.12032 0.000001000.00000 49 D3 0.06740 0.20407 0.000001000.00000 50 D4 0.06316 0.17909 0.000001000.00000 51 D5 -0.00485 0.02022 0.000001000.00000 52 D6 -0.00910 -0.00476 0.000001000.00000 53 D7 0.00958 0.15023 0.000001000.00000 54 D8 0.04451 -0.02893 0.000001000.00000 55 D9 0.09024 0.02050 0.000001000.00000 56 D10 -0.07787 0.09947 0.000001000.00000 57 D11 -0.04293 -0.07970 0.000001000.00000 58 D12 0.00279 -0.03026 0.000001000.00000 59 D13 -0.03579 0.10918 0.000001000.00000 60 D14 -0.00085 -0.06998 0.000001000.00000 61 D15 0.04487 -0.02055 0.000001000.00000 62 D16 0.06745 0.18663 0.000001000.00000 63 D17 0.04533 0.07552 0.000001000.00000 64 D18 -0.01375 -0.15158 0.000001000.00000 65 D19 0.07238 0.20823 0.000001000.00000 66 D20 0.05025 0.09711 0.000001000.00000 67 D21 -0.00882 -0.12998 0.000001000.00000 68 D22 -0.00292 0.23041 0.000001000.00000 69 D23 0.04252 0.20758 0.000001000.00000 70 D24 0.08854 0.18401 0.000001000.00000 71 D25 -0.08387 0.00820 0.000001000.00000 72 D26 -0.03843 -0.01463 0.000001000.00000 73 D27 0.00759 -0.03820 0.000001000.00000 74 D28 -0.04180 0.06651 0.000001000.00000 75 D29 0.00364 0.04369 0.000001000.00000 76 D30 0.04966 0.02011 0.000001000.00000 77 D31 -0.06075 0.04750 0.000001000.00000 78 D32 -0.06429 0.06999 0.000001000.00000 79 D33 0.01473 -0.07709 0.000001000.00000 80 D34 0.01119 -0.05460 0.000001000.00000 81 D35 -0.05005 0.12166 0.000001000.00000 82 D36 -0.05359 0.14415 0.000001000.00000 83 D37 -0.07479 0.26427 0.000001000.00000 84 D38 0.00731 -0.06885 0.000001000.00000 85 D39 -0.06024 0.18513 0.000001000.00000 86 D40 -0.07161 0.23971 0.000001000.00000 87 D41 0.01049 -0.09341 0.000001000.00000 88 D42 -0.05706 0.16057 0.000001000.00000 RFO step: Lambda0=1.029830591D-04 Lambda=-2.07558527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04461255 RMS(Int)= 0.00747358 Iteration 2 RMS(Cart)= 0.01123721 RMS(Int)= 0.00045554 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00045529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58845 -0.00013 0.00000 0.00534 0.00554 2.59399 R2 6.10365 -0.00182 0.00000 -0.05293 -0.05307 6.05058 R3 2.02540 0.00014 0.00000 0.00148 0.00148 2.02688 R4 2.02968 -0.00007 0.00000 -0.00078 -0.00078 2.02890 R5 2.62811 0.00061 0.00000 -0.00186 -0.00153 2.62658 R6 2.03484 -0.00013 0.00000 -0.00076 -0.00076 2.03408 R7 6.54311 -0.01629 0.00000 -0.27013 -0.27045 6.27266 R8 2.02934 0.00008 0.00000 0.00052 0.00052 2.02986 R9 2.02061 0.00039 0.00000 0.00206 0.00206 2.02267 R10 2.59490 0.00016 0.00000 0.00301 0.00334 2.59824 R11 2.02827 -0.00008 0.00000 -0.00071 -0.00071 2.02757 R12 2.02530 0.00017 0.00000 0.00117 0.00117 2.02647 R13 2.62107 0.00088 0.00000 0.00050 0.00074 2.62181 R14 2.03547 -0.00014 0.00000 -0.00086 -0.00086 2.03461 R15 2.02293 0.00032 0.00000 0.00177 0.00177 2.02471 R16 2.02982 0.00018 0.00000 0.00090 0.00090 2.03072 A1 1.02483 -0.00047 0.00000 -0.00232 -0.00225 1.02258 A2 2.17188 0.00024 0.00000 -0.00787 -0.00786 2.16403 A3 2.06189 -0.00048 0.00000 -0.00232 -0.00248 2.05941 A4 2.42975 0.00189 0.00000 0.03649 0.03627 2.46602 A5 1.53973 -0.00060 0.00000 0.00444 0.00430 1.54403 A6 2.00230 -0.00012 0.00000 -0.00437 -0.00524 1.99705 A7 2.17052 -0.00334 0.00000 -0.02617 -0.02610 2.14441 A8 2.05426 0.00138 0.00000 0.00559 0.00514 2.05940 A9 2.03191 0.00164 0.00000 0.01241 0.01209 2.04400 A10 0.91657 0.00256 0.00000 0.02970 0.02996 0.94653 A11 2.02752 0.00100 0.00000 0.01076 0.00940 2.03693 A12 2.16615 -0.00156 0.00000 -0.02445 -0.02610 2.14005 A13 2.29984 0.00131 0.00000 0.03206 0.03179 2.33163 A14 1.72930 0.00008 0.00000 0.00881 0.00923 1.73853 A15 2.04927 -0.00083 0.00000 -0.01308 -0.01454 2.03473 A16 0.95753 0.00150 0.00000 0.03275 0.03265 0.99018 A17 1.60320 -0.00186 0.00000 -0.01907 -0.01883 1.58437 A18 2.37451 0.00178 0.00000 0.03624 0.03613 2.41064 A19 2.08306 -0.00093 0.00000 -0.00724 -0.00733 2.07573 A20 2.13816 0.00070 0.00000 0.00062 -0.00082 2.13735 A21 2.02980 -0.00018 0.00000 -0.00736 -0.00743 2.02237 A22 2.18918 -0.00377 0.00000 -0.03497 -0.03493 2.15425 A23 2.04236 0.00164 0.00000 0.01152 0.01083 2.05318 A24 2.03388 0.00175 0.00000 0.01396 0.01328 2.04716 A25 0.96022 0.00082 0.00000 0.00880 0.00969 0.96992 A26 1.75104 -0.00058 0.00000 -0.00719 -0.00754 1.74350 A27 2.30891 0.00185 0.00000 0.04451 0.04411 2.35302 A28 2.15730 -0.00178 0.00000 -0.02565 -0.02612 2.13118 A29 2.03878 0.00061 0.00000 0.00811 0.00707 2.04585 A30 2.02129 -0.00002 0.00000 -0.00641 -0.00725 2.01403 D1 0.89370 -0.00332 0.00000 -0.06411 -0.06379 0.82992 D2 -1.99326 -0.00212 0.00000 -0.02762 -0.02738 -2.02064 D3 -3.10103 -0.00121 0.00000 -0.01847 -0.01853 -3.11956 D4 0.29519 -0.00002 0.00000 0.01802 0.01788 0.31307 D5 -0.30224 -0.00250 0.00000 -0.07054 -0.07022 -0.37246 D6 3.09398 -0.00130 0.00000 -0.03405 -0.03381 3.06016 D7 2.94996 0.00153 0.00000 0.04299 0.04263 2.99260 D8 0.78585 0.00354 0.00000 0.07199 0.07198 0.85783 D9 -1.65449 0.00200 0.00000 0.03544 0.03550 -1.61898 D10 1.06524 0.00213 0.00000 0.06716 0.06707 1.13231 D11 -1.09887 0.00414 0.00000 0.09616 0.09642 -1.00245 D12 2.74397 0.00260 0.00000 0.05961 0.05994 2.80392 D13 -1.15476 0.00160 0.00000 0.03777 0.03727 -1.11748 D14 2.96432 0.00361 0.00000 0.06676 0.06662 3.03094 D15 0.52398 0.00207 0.00000 0.03022 0.03014 0.55412 D16 -0.98707 0.00241 0.00000 0.07215 0.07300 -0.91407 D17 3.13270 0.00116 0.00000 0.03580 0.03596 -3.11452 D18 0.30076 0.00647 0.00000 0.13786 0.13754 0.43830 D19 1.90285 0.00121 0.00000 0.03527 0.03604 1.93889 D20 -0.26056 -0.00004 0.00000 -0.00107 -0.00100 -0.26156 D21 -3.09250 0.00527 0.00000 0.10098 0.10057 -2.99193 D22 2.94667 0.00139 0.00000 0.04801 0.04817 2.99483 D23 -1.15082 0.00105 0.00000 0.03957 0.03942 -1.11140 D24 1.15732 -0.00017 0.00000 0.03517 0.03476 1.19208 D25 -1.70549 0.00415 0.00000 0.06666 0.06698 -1.63851 D26 0.48021 0.00381 0.00000 0.05821 0.05823 0.53844 D27 2.78835 0.00259 0.00000 0.05382 0.05357 2.84192 D28 0.74095 0.00445 0.00000 0.09834 0.09861 0.83955 D29 2.92664 0.00411 0.00000 0.08990 0.08986 3.01650 D30 -1.04840 0.00289 0.00000 0.08550 0.08520 -0.96320 D31 0.86858 -0.00220 0.00000 -0.05444 -0.05421 0.81437 D32 -2.06382 -0.00030 0.00000 -0.00138 -0.00144 -2.06525 D33 -0.34431 -0.00161 0.00000 -0.06115 -0.06086 -0.40518 D34 3.00648 0.00029 0.00000 -0.00808 -0.00810 2.99838 D35 3.07717 0.00016 0.00000 -0.00041 -0.00006 3.07711 D36 0.14478 0.00205 0.00000 0.05266 0.05270 0.19748 D37 -1.04768 0.00406 0.00000 0.10777 0.10759 -0.94009 D38 0.31941 0.00540 0.00000 0.12628 0.12610 0.44551 D39 3.06241 0.00198 0.00000 0.05604 0.05584 3.11826 D40 1.88562 0.00216 0.00000 0.05471 0.05476 1.94038 D41 -3.03047 0.00351 0.00000 0.07322 0.07327 -2.95721 D42 -0.28747 0.00008 0.00000 0.00298 0.00301 -0.28446 Item Value Threshold Converged? Maximum Force 0.016287 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.139747 0.001800 NO RMS Displacement 0.051554 0.001200 NO Predicted change in Energy=-1.147481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539915 -0.167762 0.402352 2 6 0 -1.138004 0.495050 -0.730522 3 6 0 -0.244279 -0.048816 -1.645600 4 6 0 0.245515 0.207497 1.627392 5 6 0 1.086943 -0.487405 0.791009 6 6 0 1.550014 0.014566 -0.416666 7 1 0 -2.242869 0.226386 1.110113 8 1 0 -1.306758 1.556913 -0.781333 9 1 0 1.200973 -1.544167 0.962664 10 1 0 1.629279 1.066651 -0.603199 11 1 0 2.221767 -0.605523 -0.981490 12 1 0 -1.441749 -1.236723 0.422415 13 1 0 0.021832 0.566649 -2.484764 14 1 0 -0.110668 -1.104153 -1.764176 15 1 0 0.217128 1.278102 1.562567 16 1 0 -0.149178 -0.217329 2.529448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372682 0.000000 3 C 2.426300 1.389929 0.000000 4 C 2.197568 2.748921 3.319348 0.000000 5 C 2.674623 2.868913 2.810974 1.374927 0.000000 6 C 3.201827 2.748601 2.175726 2.432511 1.387404 7 H 1.072578 2.163526 3.415268 2.541651 3.420376 8 H 2.104751 1.076389 2.110494 3.167401 3.518707 9 H 3.117837 3.534982 3.335846 2.103114 1.076668 10 H 3.546646 2.828567 2.416834 2.761971 2.157089 11 H 4.031986 3.544335 2.613876 3.372364 2.107969 12 H 1.073647 2.102514 2.668661 2.526777 2.663010 13 H 3.363607 2.104213 1.074154 4.133866 3.602246 14 H 2.759243 2.163633 1.070350 3.653768 2.888532 15 H 2.554178 2.776294 3.502277 1.072941 2.113976 16 H 2.541878 3.480325 4.179530 1.072364 2.150141 6 7 8 9 10 6 C 0.000000 7 H 4.094128 0.000000 8 H 3.266950 2.494830 0.000000 9 H 2.110457 3.875132 4.352808 0.000000 10 H 1.071429 4.316829 2.982013 3.074368 0.000000 11 H 1.074611 4.999986 4.143270 2.388056 1.813922 12 H 3.349691 1.804275 3.044936 2.714842 3.973491 13 H 2.630050 4.262370 2.376437 4.210781 2.524713 14 H 2.413541 3.818135 3.078617 3.057723 3.014577 15 H 2.700087 2.713376 2.809596 3.048448 2.594114 16 H 3.408902 2.568061 3.930546 2.457278 3.824263 11 12 13 14 15 11 H 0.000000 12 H 3.973754 0.000000 13 H 2.910933 3.721010 0.000000 14 H 2.510275 2.563306 1.824385 0.000000 15 H 3.746845 3.221206 4.114025 4.104852 0.000000 16 H 4.254264 2.673853 5.078010 4.384421 1.818062 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 0.699904 1.394724 -0.333184 2 6 0 1.355084 0.371146 0.305003 3 6 0 1.370325 -0.931963 -0.178293 4 6 0 -1.339084 0.916375 0.332409 5 6 0 -1.366578 -0.303011 -0.302229 6 6 0 -0.717085 -1.430305 0.179702 7 1 0 0.692494 2.409898 0.012922 8 1 0 1.639413 0.516468 1.332939 9 1 0 -1.703306 -0.326482 -1.324617 10 1 0 -0.497903 -1.559977 1.220424 11 1 0 -0.823359 -2.338082 -0.385484 12 1 0 0.484107 1.280585 -1.378709 13 1 0 1.892397 -1.660395 0.413852 14 1 0 1.235217 -1.164681 -1.214265 15 1 0 -1.136199 0.948958 1.385490 16 1 0 -1.798255 1.791911 -0.083000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383927 3.7666121 2.3744986 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 228.8213108636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998999 0.001096 -0.010347 0.043502 Ang= 5.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724534. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610138403 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.008887036 -0.002634002 0.006094934 2 6 -0.005664142 0.000333010 -0.005164994 3 6 0.009567097 0.005355507 0.017397071 4 6 -0.010235651 -0.002551453 -0.014917623 5 6 0.009126686 -0.000345344 0.004217686 6 6 -0.009220191 -0.001205048 -0.005066488 7 1 -0.001508929 0.004429370 -0.003647445 8 1 -0.003088236 -0.000619205 -0.002114336 9 1 0.001444621 0.000408259 0.000485992 10 1 0.004589211 0.001035463 0.006048181 11 1 -0.000885512 0.002129903 -0.003760696 12 1 -0.002272641 -0.000327070 0.001331835 13 1 0.004717137 -0.003622562 -0.001500265 14 1 -0.008183338 -0.001189469 -0.002849914 15 1 -0.001648139 0.000158441 0.001813284 16 1 0.004374990 -0.001355803 0.001632778 ------------------------------------------------------------------- Cartesian Forces: Max 0.017397071 RMS 0.005464018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009019987 RMS 0.001944954 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08334 0.00938 0.01226 0.01992 0.02094 Eigenvalues --- 0.02267 0.02391 0.02469 0.02763 0.02818 Eigenvalues --- 0.02996 0.03602 0.03922 0.04376 0.06430 Eigenvalues --- 0.07318 0.08122 0.09252 0.09905 0.11437 Eigenvalues --- 0.12181 0.12762 0.13142 0.14261 0.15502 Eigenvalues --- 0.15614 0.18743 0.21514 0.36027 0.36030 Eigenvalues --- 0.36031 0.36046 0.36058 0.36059 0.36060 Eigenvalues --- 0.36166 0.36368 0.36378 0.41175 0.43004 Eigenvalues --- 0.44263 0.455531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D40 D22 A16 A10 1 0.25233 0.23204 0.22669 0.22457 -0.22164 D3 D19 D23 A1 D16 1 0.20551 0.20396 0.20287 0.19779 0.18000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03732 0.11304 -0.00411 -0.08334 2 R2 -0.65072 -0.03128 0.00734 0.00938 3 R3 0.00182 0.00246 0.01404 0.01226 4 R4 0.00151 -0.00561 -0.00021 0.01992 5 R5 -0.03213 -0.07725 0.00057 0.02094 6 R6 0.00001 -0.00122 0.00155 0.02267 7 R7 0.66240 0.17780 -0.00132 0.02391 8 R8 -0.00165 0.00162 0.00067 0.02469 9 R9 -0.00130 -0.00109 0.00350 0.02763 10 R10 -0.03652 0.09076 0.00013 0.02818 11 R11 -0.00134 -0.00439 0.00143 0.02996 12 R12 -0.00163 0.00291 0.00211 0.03602 13 R13 0.03283 -0.10828 -0.00432 0.03922 14 R14 0.00000 0.00090 -0.00073 0.04376 15 R15 0.00154 -0.00463 0.00017 0.06430 16 R16 0.00179 0.00264 0.00084 0.07318 17 A1 0.07672 0.19779 0.00121 0.08122 18 A2 -0.00165 -0.10807 0.00129 0.09252 19 A3 -0.00437 0.03706 0.00067 0.09905 20 A4 -0.02597 -0.03458 0.00079 0.11437 21 A5 0.00655 0.00036 0.00030 0.12181 22 A6 -0.01608 0.01106 0.00018 0.12762 23 A7 -0.00549 0.06290 0.00051 0.13142 24 A8 0.00765 -0.03808 -0.00010 0.14261 25 A9 -0.00152 -0.01704 0.00005 0.15502 26 A10 -0.07243 -0.22164 0.00031 0.15614 27 A11 -0.00318 0.03377 0.00057 0.18743 28 A12 0.01009 0.02873 -0.00318 0.21514 29 A13 0.01840 0.11722 0.00043 0.36027 30 A14 -0.00747 -0.08778 -0.00013 0.36030 31 A15 0.01442 0.01979 0.00010 0.36031 32 A16 -0.07603 0.22457 0.00029 0.36046 33 A17 -0.00319 -0.01109 -0.00015 0.36058 34 A18 0.02221 -0.02579 0.00012 0.36059 35 A19 0.00697 0.05170 0.00009 0.36060 36 A20 -0.00410 -0.11890 0.00010 0.36166 37 A21 0.01558 0.01019 -0.00009 0.36368 38 A22 0.00435 0.03462 -0.00011 0.36378 39 A23 -0.00580 -0.02770 0.00225 0.41175 40 A24 0.00191 -0.01044 0.00057 0.43004 41 A25 0.07721 -0.13931 -0.00051 0.44263 42 A26 0.00733 -0.12513 -0.00054 0.45553 43 A27 -0.01912 0.08675 0.000001000.00000 44 A28 -0.01094 0.05194 0.000001000.00000 45 A29 -0.00028 0.03284 0.000001000.00000 46 A30 -0.01442 0.01998 0.000001000.00000 47 D1 0.06820 0.15712 0.000001000.00000 48 D2 0.06579 0.12950 0.000001000.00000 49 D3 0.06356 0.20551 0.000001000.00000 50 D4 0.06114 0.17789 0.000001000.00000 51 D5 -0.00667 0.02914 0.000001000.00000 52 D6 -0.00909 0.00152 0.000001000.00000 53 D7 0.00712 0.14913 0.000001000.00000 54 D8 0.04328 -0.03425 0.000001000.00000 55 D9 0.08970 0.01877 0.000001000.00000 56 D10 -0.08305 0.09357 0.000001000.00000 57 D11 -0.04689 -0.08981 0.000001000.00000 58 D12 -0.00046 -0.03678 0.000001000.00000 59 D13 -0.03805 0.10593 0.000001000.00000 60 D14 -0.00189 -0.07745 0.000001000.00000 61 D15 0.04454 -0.02442 0.000001000.00000 62 D16 0.06554 0.18000 0.000001000.00000 63 D17 0.04819 0.07444 0.000001000.00000 64 D18 -0.01345 -0.15573 0.000001000.00000 65 D19 0.06937 0.20396 0.000001000.00000 66 D20 0.05203 0.09839 0.000001000.00000 67 D21 -0.00961 -0.13178 0.000001000.00000 68 D22 -0.00426 0.22669 0.000001000.00000 69 D23 0.04046 0.20287 0.000001000.00000 70 D24 0.08658 0.17822 0.000001000.00000 71 D25 -0.08606 0.00329 0.000001000.00000 72 D26 -0.04134 -0.02053 0.000001000.00000 73 D27 0.00478 -0.04518 0.000001000.00000 74 D28 -0.04243 0.06379 0.000001000.00000 75 D29 0.00229 0.03997 0.000001000.00000 76 D30 0.04841 0.01532 0.000001000.00000 77 D31 -0.06116 0.05170 0.000001000.00000 78 D32 -0.06346 0.06961 0.000001000.00000 79 D33 0.01280 -0.07175 0.000001000.00000 80 D34 0.01050 -0.05384 0.000001000.00000 81 D35 -0.05401 0.12208 0.000001000.00000 82 D36 -0.05631 0.13999 0.000001000.00000 83 D37 -0.07056 0.25233 0.000001000.00000 84 D38 0.00807 -0.07632 0.000001000.00000 85 D39 -0.05686 0.17911 0.000001000.00000 86 D40 -0.06934 0.23204 0.000001000.00000 87 D41 0.00929 -0.09661 0.000001000.00000 88 D42 -0.05564 0.15883 0.000001000.00000 RFO step: Lambda0=2.026734496D-04 Lambda=-1.18112961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.04855981 RMS(Int)= 0.00525881 Iteration 2 RMS(Cart)= 0.00697430 RMS(Int)= 0.00093860 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00093855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59399 0.00103 0.00000 0.01971 0.01995 2.61394 R2 6.05058 -0.00124 0.00000 -0.06055 -0.06081 5.98977 R3 2.02688 0.00021 0.00000 0.00226 0.00226 2.02914 R4 2.02890 0.00014 0.00000 0.00007 0.00007 2.02897 R5 2.62658 0.00081 0.00000 -0.00567 -0.00515 2.62143 R6 2.03408 -0.00003 0.00000 -0.00057 -0.00057 2.03351 R7 6.27266 -0.00902 0.00000 -0.24286 -0.24329 6.02937 R8 2.02986 0.00027 0.00000 0.00172 0.00172 2.03158 R9 2.02267 0.00047 0.00000 0.00348 0.00348 2.02615 R10 2.59824 0.00114 0.00000 0.01519 0.01572 2.61395 R11 2.02757 0.00009 0.00000 -0.00017 -0.00017 2.02739 R12 2.02647 0.00030 0.00000 0.00235 0.00235 2.02883 R13 2.62181 0.00137 0.00000 -0.00400 -0.00371 2.61810 R14 2.03461 -0.00017 0.00000 -0.00120 -0.00120 2.03341 R15 2.02471 0.00030 0.00000 0.00229 0.00229 2.02700 R16 2.03072 0.00019 0.00000 0.00151 0.00151 2.03223 A1 1.02258 -0.00072 0.00000 0.00936 0.01009 1.03267 A2 2.16403 0.00012 0.00000 -0.02840 -0.02892 2.13510 A3 2.05941 -0.00009 0.00000 -0.00325 -0.00464 2.05477 A4 2.46602 0.00126 0.00000 0.03866 0.03816 2.50418 A5 1.54403 0.00069 0.00000 0.03152 0.03080 1.57483 A6 1.99705 -0.00057 0.00000 -0.00501 -0.00831 1.98874 A7 2.14441 -0.00318 0.00000 -0.03155 -0.03122 2.11320 A8 2.05940 0.00155 0.00000 0.00812 0.00744 2.06685 A9 2.04400 0.00134 0.00000 0.01334 0.01287 2.05687 A10 0.94653 0.00252 0.00000 0.03026 0.03056 0.97709 A11 2.03693 0.00043 0.00000 0.01840 0.01600 2.05292 A12 2.14005 -0.00128 0.00000 -0.04170 -0.04382 2.09623 A13 2.33163 0.00090 0.00000 0.04983 0.04934 2.38096 A14 1.73853 0.00023 0.00000 0.00741 0.00789 1.74642 A15 2.03473 -0.00079 0.00000 -0.02161 -0.02402 2.01070 A16 0.99018 0.00033 0.00000 0.04339 0.04410 1.03428 A17 1.58437 -0.00011 0.00000 0.00378 0.00369 1.58806 A18 2.41064 0.00202 0.00000 0.05903 0.05917 2.46981 A19 2.07573 -0.00039 0.00000 -0.00933 -0.01130 2.06443 A20 2.13735 0.00067 0.00000 -0.01503 -0.01857 2.11877 A21 2.02237 -0.00103 0.00000 -0.01520 -0.01792 2.00445 A22 2.15425 -0.00324 0.00000 -0.04373 -0.04369 2.11056 A23 2.05318 0.00152 0.00000 0.01397 0.01303 2.06622 A24 2.04716 0.00138 0.00000 0.01551 0.01452 2.06167 A25 0.96992 0.00156 0.00000 0.01838 0.01907 0.98898 A26 1.74350 -0.00011 0.00000 -0.01119 -0.01100 1.73250 A27 2.35302 0.00075 0.00000 0.04871 0.04798 2.40100 A28 2.13118 -0.00130 0.00000 -0.03973 -0.04052 2.09066 A29 2.04585 0.00004 0.00000 0.01588 0.01413 2.05998 A30 2.01403 -0.00008 0.00000 -0.01066 -0.01163 2.00241 D1 0.82992 -0.00223 0.00000 -0.05963 -0.05916 0.77075 D2 -2.02064 -0.00134 0.00000 -0.02163 -0.02123 -2.04187 D3 -3.11956 -0.00096 0.00000 -0.00342 -0.00400 -3.12356 D4 0.31307 -0.00007 0.00000 0.03458 0.03394 0.34701 D5 -0.37246 -0.00271 0.00000 -0.11479 -0.11400 -0.48646 D6 3.06016 -0.00181 0.00000 -0.07679 -0.07607 2.98410 D7 2.99260 0.00075 0.00000 0.05377 0.05304 3.04564 D8 0.85783 0.00263 0.00000 0.09910 0.09900 0.95683 D9 -1.61898 0.00183 0.00000 0.06645 0.06657 -1.55242 D10 1.13231 0.00169 0.00000 0.09959 0.09956 1.23187 D11 -1.00245 0.00357 0.00000 0.14492 0.14552 -0.85693 D12 2.80392 0.00277 0.00000 0.11227 0.11309 2.91700 D13 -1.11748 0.00044 0.00000 0.02152 0.02056 -1.09693 D14 3.03094 0.00232 0.00000 0.06685 0.06652 3.09745 D15 0.55412 0.00152 0.00000 0.03419 0.03408 0.58820 D16 -0.91407 0.00116 0.00000 0.08705 0.08844 -0.82563 D17 -3.11452 0.00003 0.00000 0.03214 0.03243 -3.08210 D18 0.43830 0.00468 0.00000 0.15937 0.15866 0.59696 D19 1.93889 0.00032 0.00000 0.04863 0.04992 1.98881 D20 -0.26156 -0.00082 0.00000 -0.00628 -0.00609 -0.26766 D21 -2.99193 0.00383 0.00000 0.12095 0.12014 -2.87179 D22 2.99483 0.00084 0.00000 0.06167 0.06178 3.05661 D23 -1.11140 0.00029 0.00000 0.02779 0.02737 -1.08403 D24 1.19208 0.00030 0.00000 0.06626 0.06579 1.25787 D25 -1.63851 0.00317 0.00000 0.08464 0.08513 -1.55338 D26 0.53844 0.00262 0.00000 0.05076 0.05072 0.58916 D27 2.84192 0.00264 0.00000 0.08924 0.08914 2.93107 D28 0.83955 0.00331 0.00000 0.12816 0.12862 0.96817 D29 3.01650 0.00276 0.00000 0.09428 0.09422 3.11072 D30 -0.96320 0.00277 0.00000 0.13276 0.13264 -0.83056 D31 0.81437 -0.00164 0.00000 -0.05900 -0.05854 0.75584 D32 -2.06525 -0.00038 0.00000 0.00223 0.00224 -2.06301 D33 -0.40518 -0.00210 0.00000 -0.10888 -0.10804 -0.51321 D34 2.99838 -0.00084 0.00000 -0.04765 -0.04726 2.95112 D35 3.07711 0.00071 0.00000 0.03068 0.03042 3.10752 D36 0.19748 0.00197 0.00000 0.09191 0.09119 0.28868 D37 -0.94009 0.00197 0.00000 0.12260 0.12236 -0.81773 D38 0.44551 0.00407 0.00000 0.15302 0.15249 0.59800 D39 3.11826 0.00089 0.00000 0.06845 0.06798 -3.09695 D40 1.94038 0.00073 0.00000 0.06140 0.06156 2.00194 D41 -2.95721 0.00284 0.00000 0.09181 0.09169 -2.86552 D42 -0.28446 -0.00035 0.00000 0.00725 0.00718 -0.27729 Item Value Threshold Converged? Maximum Force 0.009020 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.137389 0.001800 NO RMS Displacement 0.050997 0.001200 NO Predicted change in Energy=-7.951539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509087 -0.130879 0.439060 2 6 0 -1.137734 0.510158 -0.729063 3 6 0 -0.211558 -0.055604 -1.593034 4 6 0 0.192878 0.161345 1.564389 5 6 0 1.114815 -0.505292 0.777628 6 6 0 1.534679 0.024954 -0.431502 7 1 0 -2.235740 0.280750 1.113991 8 1 0 -1.327513 1.565755 -0.816600 9 1 0 1.273676 -1.554865 0.953724 10 1 0 1.628051 1.087626 -0.543605 11 1 0 2.220947 -0.552084 -1.025283 12 1 0 -1.452634 -1.202866 0.460313 13 1 0 0.078547 0.515540 -2.456400 14 1 0 -0.169654 -1.120062 -1.714566 15 1 0 0.161334 1.232526 1.513539 16 1 0 -0.160975 -0.257067 2.487619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383237 0.000000 3 C 2.412189 1.387204 0.000000 4 C 2.061175 2.674345 3.190604 0.000000 5 C 2.672017 2.894000 2.753457 1.383244 0.000000 6 C 3.169649 2.732354 2.098807 2.408861 1.385440 7 H 1.073775 2.157566 3.396826 2.472913 3.457921 8 H 2.118542 1.076087 2.115895 3.154847 3.577117 9 H 3.168026 3.593187 3.307519 2.118116 1.076035 10 H 3.505997 2.831506 2.406748 2.713181 2.132242 11 H 4.029252 3.535087 2.546746 3.365776 2.115705 12 H 1.073683 2.109082 2.659457 2.405777 2.679383 13 H 3.364837 2.112596 1.075066 4.037978 3.546109 14 H 2.722255 2.136823 1.072193 3.539065 2.870338 15 H 2.409084 2.690476 3.383655 1.072850 2.114403 16 H 2.455590 3.448150 4.085937 1.073609 2.147866 6 7 8 9 10 6 C 0.000000 7 H 4.082896 0.000000 8 H 3.273303 2.490641 0.000000 9 H 2.117263 3.963732 4.431535 0.000000 10 H 1.072640 4.281069 3.006408 3.057832 0.000000 11 H 1.075412 5.013199 4.137675 2.412336 1.808919 12 H 3.350659 1.800463 3.051463 2.792870 3.967974 13 H 2.541891 4.261307 2.401854 4.164596 2.527258 14 H 2.421171 3.772495 3.059509 3.064642 3.078438 15 H 2.669736 2.609881 2.785185 3.052908 2.530631 16 H 3.387632 2.545732 3.949855 2.468874 3.767908 11 12 13 14 15 11 H 0.000000 12 H 4.015683 0.000000 13 H 2.788870 3.715461 0.000000 14 H 2.551996 2.526458 1.813041 0.000000 15 H 3.724574 3.105690 4.035014 4.008103 0.000000 16 H 4.254536 2.583193 5.009753 4.289895 1.808757 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 0.913456 1.245098 -0.307969 2 6 0 1.412457 0.099356 0.285003 3 6 0 1.099670 -1.157925 -0.210722 4 6 0 -1.050415 1.141372 0.309199 5 6 0 -1.421618 -0.053501 -0.280590 6 6 0 -0.954511 -1.263394 0.206660 7 1 0 1.155415 2.228506 0.048904 8 1 0 1.783376 0.164275 1.293055 9 1 0 -1.819429 -0.028763 -1.280082 10 1 0 -0.791876 -1.386679 1.259707 11 1 0 -1.238966 -2.161062 -0.312752 12 1 0 0.684502 1.206004 -1.356228 13 1 0 1.471716 -2.012014 0.325823 14 1 0 0.967768 -1.302860 -1.264854 15 1 0 -0.823809 1.141847 1.357845 16 1 0 -1.382935 2.084712 -0.080900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963928 3.9205337 2.4361858 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 230.8090045602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995121 -0.000784 -0.010363 0.098113 Ang= -11.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724606. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617170990 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.007455510 -0.005348417 0.005396660 2 6 -0.000225975 0.001054336 -0.004069643 3 6 -0.000318528 0.002458723 0.005176562 4 6 -0.009566361 0.002015780 -0.005082880 5 6 0.002859991 -0.001628902 -0.001680453 6 6 -0.000804067 -0.000075222 0.000341415 7 1 -0.000847367 0.003338778 -0.002293508 8 1 -0.001130335 -0.000232454 -0.000190703 9 1 -0.000022622 0.000133218 0.000246637 10 1 0.001153958 0.000364252 0.000999772 11 1 -0.000852356 0.001436538 -0.002512443 12 1 -0.003414033 -0.000664973 0.000074563 13 1 0.002715188 -0.002182681 -0.000820364 14 1 -0.001168718 -0.000461199 -0.000446134 15 1 0.000902242 0.000767396 0.003342767 16 1 0.003263472 -0.000975173 0.001517752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566361 RMS 0.002825234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004897021 RMS 0.001157373 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08218 0.00881 0.01401 0.01999 0.02117 Eigenvalues --- 0.02213 0.02364 0.02428 0.02761 0.03015 Eigenvalues --- 0.03061 0.03684 0.04001 0.04397 0.06488 Eigenvalues --- 0.07475 0.08010 0.09006 0.09462 0.11219 Eigenvalues --- 0.12001 0.12712 0.12960 0.15174 0.15208 Eigenvalues --- 0.15424 0.18803 0.21386 0.36027 0.36030 Eigenvalues --- 0.36031 0.36048 0.36058 0.36059 0.36060 Eigenvalues --- 0.36168 0.36368 0.36378 0.41446 0.43036 Eigenvalues --- 0.44245 0.456401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D22 D40 A16 A10 1 0.24984 0.23096 0.22832 0.22498 -0.22071 D23 D3 D19 A1 D16 1 0.20726 0.20223 0.20187 0.19558 0.18076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03457 0.11400 0.00069 -0.08218 2 R2 -0.65630 -0.03306 0.00332 0.00881 3 R3 0.00174 0.00259 -0.00598 0.01401 4 R4 0.00145 -0.00546 -0.00012 0.01999 5 R5 -0.03199 -0.07697 0.00030 0.02117 6 R6 0.00000 -0.00123 0.00075 0.02213 7 R7 0.65900 0.17289 0.00010 0.02364 8 R8 -0.00171 0.00168 0.00060 0.02428 9 R9 -0.00141 -0.00090 -0.00005 0.02761 10 R10 -0.03360 0.09255 -0.00024 0.03015 11 R11 -0.00141 -0.00425 0.00045 0.03061 12 R12 -0.00171 0.00307 0.00051 0.03684 13 R13 0.03189 -0.10835 -0.00077 0.04001 14 R14 0.00000 0.00086 -0.00131 0.04397 15 R15 0.00145 -0.00447 -0.00096 0.06488 16 R16 0.00173 0.00267 -0.00048 0.07475 17 A1 0.07469 0.19558 0.00160 0.08010 18 A2 -0.00420 -0.11560 -0.00017 0.09006 19 A3 -0.00853 0.03012 0.00061 0.09462 20 A4 -0.02155 -0.03241 0.00209 0.11219 21 A5 0.00675 0.00709 -0.00037 0.12001 22 A6 -0.01572 0.00713 0.00042 0.12712 23 A7 -0.00148 0.06124 0.00285 0.12960 24 A8 0.00784 -0.03734 -0.00204 0.15174 25 A9 -0.00605 -0.01556 -0.00065 0.15208 26 A10 -0.07420 -0.22071 -0.00003 0.15424 27 A11 -0.00078 0.03947 0.00063 0.18803 28 A12 0.01484 0.04107 0.00196 0.21386 29 A13 0.01726 0.12224 0.00028 0.36027 30 A14 -0.00937 -0.09924 -0.00007 0.36030 31 A15 0.01530 0.02442 0.00027 0.36031 32 A16 -0.07486 0.22498 0.00077 0.36048 33 A17 -0.00601 -0.00762 -0.00024 0.36058 34 A18 0.02067 -0.01943 0.00021 0.36059 35 A19 0.00953 0.04306 -0.00025 0.36060 36 A20 0.00135 -0.12918 0.00038 0.36168 37 A21 0.01607 0.00364 -0.00005 0.36368 38 A22 0.00188 0.03096 -0.00006 0.36378 39 A23 -0.00780 -0.02504 0.00423 0.41446 40 A24 0.00596 -0.01070 0.00122 0.43036 41 A25 0.07460 -0.14031 0.00181 0.44245 42 A26 0.00920 -0.12879 0.00416 0.45640 43 A27 -0.01754 0.08832 0.000001000.00000 44 A28 -0.01466 0.05869 0.000001000.00000 45 A29 -0.00040 0.03805 0.000001000.00000 46 A30 -0.01538 0.02566 0.000001000.00000 47 D1 0.06258 0.16184 0.000001000.00000 48 D2 0.06260 0.13652 0.000001000.00000 49 D3 0.05911 0.20223 0.000001000.00000 50 D4 0.05913 0.17690 0.000001000.00000 51 D5 -0.00930 0.03013 0.000001000.00000 52 D6 -0.00928 0.00481 0.000001000.00000 53 D7 0.00402 0.15098 0.000001000.00000 54 D8 0.04185 -0.03190 0.000001000.00000 55 D9 0.08930 0.01969 0.000001000.00000 56 D10 -0.08773 0.09567 0.000001000.00000 57 D11 -0.04990 -0.08722 0.000001000.00000 58 D12 -0.00245 -0.03563 0.000001000.00000 59 D13 -0.03940 0.10900 0.000001000.00000 60 D14 -0.00157 -0.07389 0.000001000.00000 61 D15 0.04588 -0.02230 0.000001000.00000 62 D16 0.06356 0.18076 0.000001000.00000 63 D17 0.05147 0.07738 0.000001000.00000 64 D18 -0.01183 -0.14023 0.000001000.00000 65 D19 0.06607 0.20187 0.000001000.00000 66 D20 0.05398 0.09849 0.000001000.00000 67 D21 -0.00932 -0.11912 0.000001000.00000 68 D22 -0.00356 0.23096 0.000001000.00000 69 D23 0.03935 0.20726 0.000001000.00000 70 D24 0.08714 0.17695 0.000001000.00000 71 D25 -0.08785 0.00491 0.000001000.00000 72 D26 -0.04495 -0.01879 0.000001000.00000 73 D27 0.00284 -0.04910 0.000001000.00000 74 D28 -0.04135 0.07405 0.000001000.00000 75 D29 0.00155 0.05035 0.000001000.00000 76 D30 0.04934 0.02005 0.000001000.00000 77 D31 -0.06097 0.05185 0.000001000.00000 78 D32 -0.06216 0.07082 0.000001000.00000 79 D33 0.01092 -0.07200 0.000001000.00000 80 D34 0.00973 -0.05303 0.000001000.00000 81 D35 -0.05680 0.11939 0.000001000.00000 82 D36 -0.05799 0.13836 0.000001000.00000 83 D37 -0.06448 0.24984 0.000001000.00000 84 D38 0.01016 -0.06764 0.000001000.00000 85 D39 -0.05376 0.17832 0.000001000.00000 86 D40 -0.06576 0.22832 0.000001000.00000 87 D41 0.00889 -0.08916 0.000001000.00000 88 D42 -0.05504 0.15680 0.000001000.00000 RFO step: Lambda0=5.737319574D-06 Lambda=-3.36189453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03807061 RMS(Int)= 0.00163939 Iteration 2 RMS(Cart)= 0.00150830 RMS(Int)= 0.00098355 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00098354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 0.00291 0.00000 0.01186 0.01177 2.62571 R2 5.98977 -0.00198 0.00000 -0.07968 -0.07942 5.91035 R3 2.02914 0.00041 0.00000 0.00262 0.00262 2.03176 R4 2.02897 0.00049 0.00000 0.00175 0.00175 2.03072 R5 2.62143 -0.00079 0.00000 -0.00467 -0.00497 2.61646 R6 2.03351 -0.00001 0.00000 -0.00032 -0.00032 2.03319 R7 6.02937 -0.00268 0.00000 -0.14685 -0.14675 5.88262 R8 2.03158 0.00023 0.00000 0.00152 0.00152 2.03310 R9 2.02615 0.00046 0.00000 0.00299 0.00299 2.02914 R10 2.61395 0.00490 0.00000 0.01758 0.01728 2.63124 R11 2.02739 0.00058 0.00000 0.00213 0.00213 2.02952 R12 2.02883 0.00061 0.00000 0.00339 0.00339 2.03221 R13 2.61810 0.00155 0.00000 0.00452 0.00440 2.62251 R14 2.03341 -0.00009 0.00000 -0.00076 -0.00076 2.03265 R15 2.02700 0.00036 0.00000 0.00215 0.00215 2.02915 R16 2.03223 0.00007 0.00000 0.00076 0.00076 2.03299 A1 1.03267 -0.00037 0.00000 -0.00293 -0.00168 1.03098 A2 2.13510 -0.00057 0.00000 -0.03885 -0.03945 2.09566 A3 2.05477 0.00072 0.00000 -0.00945 -0.01109 2.04368 A4 2.50418 -0.00033 0.00000 0.01400 0.01229 2.51648 A5 1.57483 0.00200 0.00000 0.05665 0.05571 1.63054 A6 1.98874 -0.00075 0.00000 0.00033 -0.00324 1.98550 A7 2.11320 -0.00150 0.00000 -0.02296 -0.02384 2.08935 A8 2.06685 0.00037 0.00000 0.00041 0.00057 2.06742 A9 2.05687 0.00094 0.00000 0.01317 0.01338 2.07026 A10 0.97709 -0.00105 0.00000 0.01735 0.01704 0.99413 A11 2.05292 0.00148 0.00000 0.02661 0.02647 2.07939 A12 2.09623 -0.00041 0.00000 -0.01613 -0.01653 2.07971 A13 2.38096 0.00065 0.00000 0.01810 0.01755 2.39851 A14 1.74642 0.00021 0.00000 -0.00431 -0.00409 1.74233 A15 2.01070 -0.00089 0.00000 -0.02253 -0.02236 1.98835 A16 1.03428 -0.00103 0.00000 -0.00770 -0.00663 1.02764 A17 1.58806 0.00237 0.00000 0.05010 0.04833 1.63639 A18 2.46981 0.00073 0.00000 0.04595 0.04453 2.51434 A19 2.06443 0.00045 0.00000 -0.01967 -0.02139 2.04303 A20 2.11877 0.00036 0.00000 -0.02406 -0.02407 2.09471 A21 2.00445 -0.00175 0.00000 -0.01327 -0.01915 1.98529 A22 2.11056 -0.00030 0.00000 -0.02564 -0.02569 2.08487 A23 2.06622 -0.00012 0.00000 0.00653 0.00629 2.07251 A24 2.06167 0.00042 0.00000 0.01259 0.01251 2.07418 A25 0.98898 -0.00188 0.00000 -0.00512 -0.00533 0.98366 A26 1.73250 0.00102 0.00000 0.00471 0.00441 1.73692 A27 2.40100 -0.00007 0.00000 0.01146 0.01178 2.41278 A28 2.09066 -0.00027 0.00000 -0.02256 -0.02257 2.06809 A29 2.05998 0.00155 0.00000 0.02592 0.02593 2.08591 A30 2.00241 -0.00082 0.00000 -0.01299 -0.01302 1.98939 D1 0.77075 -0.00030 0.00000 -0.04085 -0.04046 0.73030 D2 -2.04187 0.00015 0.00000 -0.01112 -0.01106 -2.05293 D3 -3.12356 -0.00069 0.00000 -0.01722 -0.01738 -3.14094 D4 0.34701 -0.00024 0.00000 0.01250 0.01201 0.35902 D5 -0.48646 -0.00221 0.00000 -0.12457 -0.12365 -0.61011 D6 2.98410 -0.00177 0.00000 -0.09484 -0.09425 2.88985 D7 3.04564 -0.00006 0.00000 0.03729 0.03732 3.08296 D8 0.95683 0.00059 0.00000 0.06679 0.06667 1.02350 D9 -1.55242 0.00050 0.00000 0.06675 0.06665 -1.48576 D10 1.23187 0.00129 0.00000 0.11104 0.11153 1.34341 D11 -0.85693 0.00193 0.00000 0.14054 0.14088 -0.71605 D12 2.91700 0.00184 0.00000 0.14050 0.14086 3.05787 D13 -1.09693 -0.00045 0.00000 -0.01320 -0.01344 -1.11037 D14 3.09745 0.00020 0.00000 0.01630 0.01591 3.11336 D15 0.58820 0.00011 0.00000 0.01626 0.01589 0.60410 D16 -0.82563 0.00055 0.00000 0.04556 0.04582 -0.77981 D17 -3.08210 0.00054 0.00000 0.03327 0.03292 -3.04918 D18 0.59696 0.00044 0.00000 0.06390 0.06395 0.66091 D19 1.98881 0.00000 0.00000 0.01373 0.01403 2.00284 D20 -0.26766 0.00000 0.00000 0.00144 0.00113 -0.26653 D21 -2.87179 -0.00010 0.00000 0.03207 0.03216 -2.83963 D22 3.05661 0.00021 0.00000 0.00263 0.00180 3.05841 D23 -1.08403 -0.00052 0.00000 -0.05342 -0.05460 -1.13863 D24 1.25787 0.00104 0.00000 0.06556 0.06618 1.32405 D25 -1.55338 0.00111 0.00000 0.05090 0.05064 -1.50274 D26 0.58916 0.00038 0.00000 -0.00515 -0.00576 0.58340 D27 2.93107 0.00194 0.00000 0.11383 0.11502 3.04609 D28 0.96817 0.00066 0.00000 0.02252 0.02198 0.99016 D29 3.11072 -0.00007 0.00000 -0.03353 -0.03442 3.07630 D30 -0.83056 0.00149 0.00000 0.08544 0.08636 -0.74420 D31 0.75584 0.00065 0.00000 -0.00791 -0.00823 0.74761 D32 -2.06301 0.00058 0.00000 0.01243 0.01237 -2.05064 D33 -0.51321 -0.00151 0.00000 -0.08700 -0.08571 -0.59892 D34 2.95112 -0.00157 0.00000 -0.06666 -0.06510 2.88602 D35 3.10752 0.00116 0.00000 0.05049 0.04908 -3.12658 D36 0.28868 0.00110 0.00000 0.07083 0.06969 0.35836 D37 -0.81773 -0.00030 0.00000 0.02512 0.02604 -0.79168 D38 0.59800 0.00003 0.00000 0.04515 0.04550 0.64350 D39 -3.09695 0.00068 0.00000 0.02265 0.02301 -3.07394 D40 2.00194 -0.00033 0.00000 0.00377 0.00429 2.00623 D41 -2.86552 0.00000 0.00000 0.02381 0.02375 -2.84177 D42 -0.27729 0.00065 0.00000 0.00130 0.00126 -0.27603 Item Value Threshold Converged? Maximum Force 0.004897 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.132213 0.001800 NO RMS Displacement 0.037531 0.001200 NO Predicted change in Energy=-2.027867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482362 -0.127677 0.460855 2 6 0 -1.132705 0.503692 -0.726463 3 6 0 -0.177809 -0.066188 -1.551358 4 6 0 0.159214 0.154141 1.535440 5 6 0 1.099002 -0.513768 0.754768 6 6 0 1.504832 0.042805 -0.449987 7 1 0 -2.223584 0.309398 1.105469 8 1 0 -1.342139 1.553983 -0.829550 9 1 0 1.254576 -1.565331 0.919073 10 1 0 1.611120 1.109544 -0.511434 11 1 0 2.182981 -0.501429 -1.083465 12 1 0 -1.488337 -1.202269 0.460434 13 1 0 0.148511 0.471351 -2.424323 14 1 0 -0.152639 -1.133874 -1.662742 15 1 0 0.190788 1.227613 1.526364 16 1 0 -0.151416 -0.262057 2.477127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389464 0.000000 3 C 2.398883 1.384573 0.000000 4 C 1.982152 2.628203 3.112950 0.000000 5 C 2.626574 2.865273 2.673723 1.392391 0.000000 6 C 3.127623 2.691739 2.013995 2.401043 1.387770 7 H 1.075162 2.140968 3.374166 2.426254 3.440955 8 H 2.124332 1.075919 2.121704 3.131581 3.569989 9 H 3.125323 3.561988 3.225242 2.129861 1.075632 10 H 3.470690 2.818133 2.379928 2.685241 2.121479 11 H 3.994916 3.483030 2.445749 3.374029 2.134072 12 H 1.074609 2.108436 2.656214 2.389541 2.693508 13 H 3.367912 2.127273 1.075872 3.972464 3.461288 14 H 2.700048 2.125740 1.073776 3.461879 2.792041 15 H 2.402405 2.711259 3.358892 1.073975 2.110123 16 H 2.419675 3.436901 4.033331 1.075400 2.143228 6 7 8 9 10 6 C 0.000000 7 H 4.048654 0.000000 8 H 3.245453 2.463785 0.000000 9 H 2.126747 3.955623 4.419359 0.000000 10 H 1.073780 4.237873 3.003409 3.054247 0.000000 11 H 1.075812 4.986651 4.088479 2.450302 1.802631 12 H 3.367214 1.800499 3.046696 2.804591 3.986933 13 H 2.433364 4.255878 2.436684 4.068139 2.491117 14 H 2.366972 3.746310 3.055110 2.971897 3.077220 15 H 2.652630 2.617148 2.829613 3.049752 2.486745 16 H 3.376995 2.549879 3.956000 2.470399 3.730861 11 12 13 14 15 11 H 0.000000 12 H 4.043931 0.000000 13 H 2.623599 3.715118 0.000000 14 H 2.488106 2.509311 1.802068 0.000000 15 H 3.710745 3.140062 4.022642 3.983084 0.000000 16 H 4.264332 2.595844 4.965084 4.230671 1.800048 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 1.045283 1.110450 -0.297068 2 6 0 1.405067 -0.102529 0.277255 3 6 0 0.872524 -1.280886 -0.217634 4 6 0 -0.837466 1.267821 0.302447 5 6 0 -1.393825 0.135998 -0.287632 6 6 0 -1.086782 -1.118799 0.219434 7 1 0 1.455766 2.028934 0.082224 8 1 0 1.807419 -0.097948 1.275100 9 1 0 -1.778541 0.210942 -1.289311 10 1 0 -0.974990 -1.228708 1.281708 11 1 0 -1.465421 -1.996827 -0.273588 12 1 0 0.874401 1.118091 -1.357975 13 1 0 1.089070 -2.206180 0.286787 14 1 0 0.728049 -1.385622 -1.276478 15 1 0 -0.684481 1.239602 1.365095 16 1 0 -1.080079 2.245384 -0.074376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6241849 4.0918108 2.5098575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7762332905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997498 -0.000888 -0.001870 0.070663 Ang= -8.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618393878 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.001058750 -0.001290287 0.004248674 2 6 0.000169431 0.003777214 -0.005259707 3 6 -0.002801318 0.000048679 -0.004776995 4 6 -0.002632409 -0.001857083 -0.000215832 5 6 0.006163218 0.000182495 -0.001681407 6 6 0.002656216 -0.000826265 0.005858527 7 1 -0.000746545 0.001196397 -0.000793712 8 1 0.000568466 -0.000014424 0.000237899 9 1 -0.000714809 -0.000036090 -0.000418608 10 1 -0.000326209 0.000366302 -0.000768516 11 1 0.000414754 -0.000067556 0.000624496 12 1 -0.000685299 -0.000313118 0.002644772 13 1 -0.001457644 -0.000571130 -0.001046901 14 1 -0.000262616 -0.000213854 0.000031697 15 1 -0.002605428 0.000831875 0.001024627 16 1 0.001201444 -0.001213153 0.000290987 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163218 RMS 0.002114618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005932886 RMS 0.001934516 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08577 0.00706 0.01550 0.02008 0.02096 Eigenvalues --- 0.02193 0.02345 0.02516 0.02719 0.03060 Eigenvalues --- 0.03182 0.03682 0.04103 0.05346 0.06587 Eigenvalues --- 0.07843 0.08273 0.09102 0.09195 0.11088 Eigenvalues --- 0.11932 0.12588 0.12813 0.15057 0.15256 Eigenvalues --- 0.15577 0.18831 0.21328 0.36027 0.36030 Eigenvalues --- 0.36031 0.36048 0.36058 0.36059 0.36060 Eigenvalues --- 0.36170 0.36368 0.36378 0.41481 0.42966 Eigenvalues --- 0.44265 0.456471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D40 D22 A16 D24 1 0.26351 0.22423 0.21944 0.21822 0.20986 D16 D19 A10 A1 D39 1 0.20633 0.20169 -0.19991 0.19205 0.18597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03233 0.11774 0.01298 -0.08577 2 R2 -0.65886 -0.07042 0.00059 0.00706 3 R3 0.00172 0.00415 0.00017 0.01550 4 R4 0.00142 -0.00461 -0.00005 0.02008 5 R5 -0.03068 -0.07731 0.00001 0.02096 6 R6 0.00000 -0.00154 -0.00054 0.02193 7 R7 0.65733 0.08503 -0.00048 0.02345 8 R8 -0.00173 0.00247 -0.00052 0.02516 9 R9 -0.00144 0.00066 -0.00057 0.02719 10 R10 -0.03321 0.09492 0.00017 0.03060 11 R11 -0.00144 -0.00294 0.00146 0.03182 12 R12 -0.00173 0.00476 0.00001 0.03682 13 R13 0.03155 -0.10618 0.00082 0.04103 14 R14 0.00000 0.00029 0.00687 0.05346 15 R15 0.00142 -0.00307 -0.00269 0.06587 16 R16 0.00172 0.00296 -0.00421 0.07843 17 A1 0.07202 0.19205 -0.00258 0.08273 18 A2 -0.00520 -0.14828 0.00136 0.09102 19 A3 -0.01335 0.01462 0.00452 0.09195 20 A4 -0.01812 -0.02198 -0.00057 0.11088 21 A5 0.01005 0.04449 0.00081 0.11932 22 A6 -0.01607 0.00152 0.00089 0.12588 23 A7 -0.00044 0.04789 0.00205 0.12813 24 A8 0.00871 -0.03781 -0.00039 0.15057 25 A9 -0.00817 -0.00901 0.00138 0.15256 26 A10 -0.07330 -0.19991 -0.00057 0.15577 27 A11 -0.00169 0.05172 0.00338 0.18831 28 A12 0.01644 0.03232 -0.00089 0.21328 29 A13 0.01830 0.13496 0.00005 0.36027 30 A14 -0.01024 -0.09980 -0.00006 0.36030 31 A15 0.01608 0.00956 0.00044 0.36031 32 A16 -0.07279 0.21822 0.00066 0.36048 33 A17 -0.01071 0.02509 0.00001 0.36058 34 A18 0.01884 0.00842 0.00015 0.36059 35 A19 0.01275 0.01752 -0.00032 0.36060 36 A20 0.00618 -0.15490 0.00101 0.36170 37 A21 0.01586 -0.01141 -0.00004 0.36368 38 A22 0.00058 0.01256 -0.00003 0.36378 39 A23 -0.00819 -0.02072 -0.00306 0.41481 40 A24 0.00733 -0.00279 -0.00169 0.42966 41 A25 0.07322 -0.13258 0.00450 0.44265 42 A26 0.01089 -0.12588 -0.00077 0.45647 43 A27 -0.01822 0.09867 0.000001000.00000 44 A28 -0.01589 0.04314 0.000001000.00000 45 A29 0.00042 0.04910 0.000001000.00000 46 A30 -0.01589 0.01727 0.000001000.00000 47 D1 0.06145 0.12506 0.000001000.00000 48 D2 0.06276 0.12386 0.000001000.00000 49 D3 0.05562 0.17448 0.000001000.00000 50 D4 0.05694 0.17328 0.000001000.00000 51 D5 -0.00983 -0.05183 0.000001000.00000 52 D6 -0.00851 -0.05303 0.000001000.00000 53 D7 0.00304 0.17043 0.000001000.00000 54 D8 0.04155 0.01276 0.000001000.00000 55 D9 0.08882 0.06065 0.000001000.00000 56 D10 -0.08850 0.17120 0.000001000.00000 57 D11 -0.04999 0.01354 0.000001000.00000 58 D12 -0.00272 0.06143 0.000001000.00000 59 D13 -0.03923 0.10624 0.000001000.00000 60 D14 -0.00072 -0.05143 0.000001000.00000 61 D15 0.04656 -0.00354 0.000001000.00000 62 D16 0.06289 0.20633 0.000001000.00000 63 D17 0.05349 0.09953 0.000001000.00000 64 D18 -0.01047 -0.08220 0.000001000.00000 65 D19 0.06502 0.20169 0.000001000.00000 66 D20 0.05562 0.09489 0.000001000.00000 67 D21 -0.00835 -0.08684 0.000001000.00000 68 D22 -0.00297 0.21944 0.000001000.00000 69 D23 0.03874 0.16581 0.000001000.00000 70 D24 0.08800 0.20986 0.000001000.00000 71 D25 -0.08803 0.03332 0.000001000.00000 72 D26 -0.04633 -0.02031 0.000001000.00000 73 D27 0.00293 0.02374 0.000001000.00000 74 D28 -0.04080 0.08488 0.000001000.00000 75 D29 0.00090 0.03125 0.000001000.00000 76 D30 0.05016 0.07530 0.000001000.00000 77 D31 -0.06331 0.04632 0.000001000.00000 78 D32 -0.06383 0.08204 0.000001000.00000 79 D33 0.00861 -0.11885 0.000001000.00000 80 D34 0.00809 -0.08312 0.000001000.00000 81 D35 -0.05665 0.13870 0.000001000.00000 82 D36 -0.05717 0.17443 0.000001000.00000 83 D37 -0.06258 0.26351 0.000001000.00000 84 D38 0.01084 -0.02456 0.000001000.00000 85 D39 -0.05303 0.18597 0.000001000.00000 86 D40 -0.06512 0.22423 0.000001000.00000 87 D41 0.00831 -0.06384 0.000001000.00000 88 D42 -0.05557 0.14669 0.000001000.00000 RFO step: Lambda0=1.919942913D-03 Lambda=-1.86861620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03129037 RMS(Int)= 0.00058546 Iteration 2 RMS(Cart)= 0.00067829 RMS(Int)= 0.00031396 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00031396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00417 0.00000 -0.00440 -0.00454 2.62117 R2 5.91035 0.00387 0.00000 0.08480 0.08492 5.99527 R3 2.03176 0.00053 0.00000 0.00070 0.00070 2.03246 R4 2.03072 0.00032 0.00000 0.00093 0.00093 2.03164 R5 2.61646 -0.00202 0.00000 0.01038 0.01041 2.62687 R6 2.03319 -0.00015 0.00000 -0.00026 -0.00026 2.03293 R7 5.88262 0.00572 0.00000 0.08115 0.08110 5.96373 R8 2.03310 0.00012 0.00000 0.00005 0.00005 2.03315 R9 2.02914 0.00020 0.00000 0.00009 0.00009 2.02924 R10 2.63124 -0.00010 0.00000 -0.01076 -0.01070 2.62054 R11 2.02952 0.00075 0.00000 0.00180 0.00180 2.03132 R12 2.03221 0.00038 0.00000 0.00038 0.00038 2.03259 R13 2.62251 -0.00593 0.00000 0.00736 0.00724 2.62975 R14 2.03265 -0.00013 0.00000 -0.00047 -0.00047 2.03218 R15 2.02915 0.00038 0.00000 0.00101 0.00101 2.03016 R16 2.03299 -0.00007 0.00000 -0.00045 -0.00045 2.03254 A1 1.03098 0.00501 0.00000 -0.00431 -0.00441 1.02657 A2 2.09566 -0.00393 0.00000 0.00253 0.00234 2.09799 A3 2.04368 0.00241 0.00000 0.02559 0.02536 2.06904 A4 2.51648 -0.00197 0.00000 -0.01787 -0.01813 2.49835 A5 1.63054 0.00057 0.00000 -0.00530 -0.00506 1.62547 A6 1.98550 0.00028 0.00000 0.00122 0.00038 1.98588 A7 2.08935 0.00151 0.00000 0.01268 0.01272 2.10207 A8 2.06742 -0.00117 0.00000 -0.00730 -0.00747 2.05995 A9 2.07026 -0.00042 0.00000 -0.00758 -0.00748 2.06278 A10 0.99413 -0.00227 0.00000 0.03381 0.03414 1.02827 A11 2.07939 0.00067 0.00000 -0.01355 -0.01377 2.06563 A12 2.07971 0.00046 0.00000 -0.00825 -0.00938 2.07033 A13 2.39851 0.00277 0.00000 -0.00478 -0.00457 2.39394 A14 1.74233 -0.00081 0.00000 0.01881 0.01895 1.76129 A15 1.98835 -0.00087 0.00000 -0.00780 -0.00824 1.98011 A16 1.02764 0.00556 0.00000 -0.01110 -0.01090 1.01675 A17 1.63639 -0.00035 0.00000 -0.00651 -0.00647 1.62992 A18 2.51434 -0.00153 0.00000 -0.01856 -0.01863 2.49571 A19 2.04303 0.00205 0.00000 0.02152 0.02107 2.06410 A20 2.09471 -0.00404 0.00000 0.00972 0.00933 2.10404 A21 1.98529 0.00064 0.00000 0.00232 0.00138 1.98668 A22 2.08487 0.00066 0.00000 0.00863 0.00838 2.09325 A23 2.07251 -0.00106 0.00000 -0.00774 -0.00765 2.06486 A24 2.07418 0.00006 0.00000 -0.00494 -0.00485 2.06933 A25 0.98366 -0.00137 0.00000 0.02441 0.02478 1.00843 A26 1.73692 -0.00116 0.00000 0.02348 0.02379 1.76071 A27 2.41278 0.00212 0.00000 -0.00236 -0.00244 2.41034 A28 2.06809 0.00083 0.00000 -0.01004 -0.01116 2.05693 A29 2.08591 0.00015 0.00000 -0.01800 -0.01831 2.06760 A30 1.98939 -0.00048 0.00000 -0.00500 -0.00570 1.98369 D1 0.73030 0.00150 0.00000 -0.02411 -0.02390 0.70639 D2 -2.05293 0.00183 0.00000 -0.01573 -0.01548 -2.06841 D3 -3.14094 0.00115 0.00000 -0.04673 -0.04688 3.09537 D4 0.35902 0.00148 0.00000 -0.03836 -0.03845 0.32057 D5 -0.61011 -0.00083 0.00000 0.00469 0.00512 -0.60499 D6 2.88985 -0.00050 0.00000 0.01307 0.01355 2.90340 D7 3.08296 0.00150 0.00000 -0.01565 -0.01578 3.06718 D8 1.02350 -0.00051 0.00000 0.01612 0.01593 1.03943 D9 -1.48576 -0.00077 0.00000 -0.01772 -0.01781 -1.50358 D10 1.34341 0.00112 0.00000 -0.02111 -0.02100 1.32240 D11 -0.71605 -0.00089 0.00000 0.01066 0.01070 -0.70535 D12 3.05787 -0.00115 0.00000 -0.02318 -0.02304 3.03483 D13 -1.11037 0.00264 0.00000 0.01964 0.01940 -1.09096 D14 3.11336 0.00064 0.00000 0.05141 0.05111 -3.11871 D15 0.60410 0.00037 0.00000 0.01758 0.01737 0.62146 D16 -0.77981 0.00300 0.00000 -0.01545 -0.01481 -0.79462 D17 -3.04918 0.00033 0.00000 -0.02099 -0.02071 -3.06989 D18 0.66091 0.00010 0.00000 0.03800 0.03807 0.69897 D19 2.00284 0.00252 0.00000 -0.02377 -0.02324 1.97960 D20 -0.26653 -0.00015 0.00000 -0.02931 -0.02914 -0.29567 D21 -2.83963 -0.00038 0.00000 0.02968 0.02963 -2.80999 D22 3.05841 0.00177 0.00000 -0.04197 -0.04179 3.01662 D23 -1.13863 0.00298 0.00000 -0.00895 -0.00888 -1.14751 D24 1.32405 0.00102 0.00000 -0.05167 -0.05136 1.27270 D25 -1.50274 -0.00081 0.00000 -0.02686 -0.02691 -1.52965 D26 0.58340 0.00040 0.00000 0.00616 0.00599 0.58940 D27 3.04609 -0.00156 0.00000 -0.03655 -0.03648 3.00961 D28 0.99016 0.00034 0.00000 -0.01462 -0.01489 0.97526 D29 3.07630 0.00155 0.00000 0.01840 0.01802 3.09432 D30 -0.74420 -0.00041 0.00000 -0.02432 -0.02446 -0.76866 D31 0.74761 0.00046 0.00000 -0.00717 -0.00718 0.74043 D32 -2.05064 0.00155 0.00000 0.00684 0.00678 -2.04386 D33 -0.59892 -0.00124 0.00000 0.02475 0.02511 -0.57381 D34 2.88602 -0.00016 0.00000 0.03875 0.03907 2.92509 D35 -3.12658 0.00078 0.00000 -0.03381 -0.03400 3.12260 D36 0.35836 0.00186 0.00000 -0.01980 -0.02004 0.33832 D37 -0.79168 0.00373 0.00000 -0.03257 -0.03262 -0.82430 D38 0.64350 0.00066 0.00000 0.02245 0.02224 0.66574 D39 -3.07394 0.00145 0.00000 -0.04098 -0.04081 -3.11476 D40 2.00623 0.00242 0.00000 -0.04713 -0.04715 1.95908 D41 -2.84177 -0.00065 0.00000 0.00788 0.00770 -2.83406 D42 -0.27603 0.00014 0.00000 -0.05554 -0.05535 -0.33138 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.100770 0.001800 NO RMS Displacement 0.031525 0.001200 NO Predicted change in Energy= 2.760501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531966 -0.135476 0.433554 2 6 0 -1.162369 0.492073 -0.746923 3 6 0 -0.173223 -0.055372 -1.555761 4 6 0 0.212539 0.162442 1.568859 5 6 0 1.121746 -0.510429 0.766609 6 6 0 1.509365 0.036295 -0.452982 7 1 0 -2.267283 0.313133 1.077627 8 1 0 -1.384121 1.539333 -0.853573 9 1 0 1.256532 -1.565803 0.923048 10 1 0 1.645561 1.100656 -0.505281 11 1 0 2.196573 -0.517469 -1.067756 12 1 0 -1.522209 -1.209944 0.469104 13 1 0 0.134403 0.493010 -2.428800 14 1 0 -0.149467 -1.120535 -1.689793 15 1 0 0.221167 1.237272 1.557016 16 1 0 -0.107217 -0.259251 2.505260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387064 0.000000 3 C 2.410389 1.390081 0.000000 4 C 2.102610 2.713277 3.155868 0.000000 5 C 2.700686 2.917699 2.697670 1.386729 0.000000 6 C 3.172562 2.726224 2.013859 2.405309 1.391603 7 H 1.075533 2.140522 3.384614 2.532496 3.501500 8 H 2.117437 1.075780 2.121892 3.211438 3.620205 9 H 3.171933 3.588138 3.235752 2.119864 1.075386 10 H 3.536398 2.883268 2.397474 2.689954 2.118414 11 H 4.037555 3.522016 2.463253 3.369036 2.126075 12 H 1.075100 2.122514 2.693116 2.470274 2.751059 13 H 3.371180 2.123754 1.075897 4.012065 3.491759 14 H 2.718501 2.124965 1.073825 3.520780 2.832335 15 H 2.494008 2.788839 3.393501 1.074930 2.119020 16 H 2.517379 3.500647 4.066671 1.075600 2.143909 6 7 8 9 10 6 C 0.000000 7 H 4.084418 0.000000 8 H 3.285097 2.452156 0.000000 9 H 2.126994 3.996445 4.446493 0.000000 10 H 1.074313 4.293732 3.081026 3.049831 0.000000 11 H 1.075573 5.021810 4.134934 2.438438 1.799533 12 H 3.404966 1.801443 3.054024 2.837975 4.040180 13 H 2.450096 4.253878 2.425294 4.090571 2.520468 14 H 2.370587 3.768177 3.049349 3.000339 3.091744 15 H 2.672432 2.697448 2.911895 3.054690 2.510106 16 H 3.384063 2.651726 4.018352 2.463795 3.739643 11 12 13 14 15 11 H 0.000000 12 H 4.082988 0.000000 13 H 2.669467 3.747301 0.000000 14 H 2.500904 2.559932 1.797287 0.000000 15 H 3.724349 3.195587 4.055636 4.029688 0.000000 16 H 4.259174 2.655551 4.996922 4.282764 1.801828 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 1.064626 1.148486 -0.302113 2 6 0 1.438581 -0.056001 0.275220 3 6 0 0.917950 -1.255153 -0.197329 4 6 0 -0.944133 1.241377 0.312075 5 6 0 -1.419307 0.088429 -0.294504 6 6 0 -1.053510 -1.158936 0.202317 7 1 0 1.436599 2.076805 0.093652 8 1 0 1.841953 -0.034964 1.272291 9 1 0 -1.774860 0.154427 -1.307263 10 1 0 -0.979504 -1.272739 1.268019 11 1 0 -1.415395 -2.037632 -0.301458 12 1 0 0.873211 1.173775 -1.359733 13 1 0 1.178288 -2.163320 0.317462 14 1 0 0.801102 -1.383081 -1.257085 15 1 0 -0.780203 1.227183 1.374338 16 1 0 -1.206436 2.210340 -0.074218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017374 3.9171368 2.4362383 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 230.6567833953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.000094 0.004120 -0.017273 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724565. 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) = -231.618296213 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.003073871 0.002375557 -0.009374892 2 6 -0.001881474 0.002618640 0.015210911 3 6 0.012382520 -0.005572797 -0.002968059 4 6 0.008967954 -0.004564665 -0.000718387 5 6 -0.010509055 0.001401550 0.008868656 6 6 -0.004422194 0.004347569 -0.007502122 7 1 0.001048517 0.001577480 -0.000088758 8 1 0.000049165 0.000208168 0.000138380 9 1 0.000573017 -0.000190615 0.000276207 10 1 -0.000245162 0.000696275 -0.000868855 11 1 -0.000261686 0.000113058 -0.001126345 12 1 0.002660505 0.001021241 0.002419732 13 1 -0.000554454 -0.000594542 -0.001034425 14 1 -0.000665236 -0.000926050 -0.000266689 15 1 -0.003910151 -0.000656259 -0.001758301 16 1 -0.000158394 -0.001854611 -0.001207054 ------------------------------------------------------------------- Cartesian Forces: Max 0.015210911 RMS 0.004502495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013202286 RMS 0.002965956 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15624 -0.00393 0.01501 0.02012 0.02148 Eigenvalues --- 0.02224 0.02395 0.02584 0.02792 0.03075 Eigenvalues --- 0.03150 0.03751 0.04365 0.06289 0.06737 Eigenvalues --- 0.07763 0.08231 0.09073 0.10008 0.11255 Eigenvalues --- 0.11770 0.12588 0.12996 0.15004 0.15321 Eigenvalues --- 0.15565 0.20266 0.22839 0.36029 0.36030 Eigenvalues --- 0.36032 0.36055 0.36058 0.36059 0.36069 Eigenvalues --- 0.36171 0.36368 0.36379 0.41839 0.43112 Eigenvalues --- 0.44763 0.477301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D3 D40 A1 D4 1 0.24309 0.23308 0.22412 0.22110 0.21478 D37 A10 D42 D22 D39 1 0.21191 -0.20057 0.19259 0.18878 0.18038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03364 0.13176 -0.01279 -0.15624 2 R2 -0.65880 -0.03332 0.00356 -0.00393 3 R3 0.00172 0.00237 0.00079 0.01501 4 R4 0.00142 0.00203 -0.00006 0.02012 5 R5 -0.02912 -0.14745 0.00017 0.02148 6 R6 0.00000 -0.00181 -0.00014 0.02224 7 R7 0.65710 0.08413 -0.00019 0.02395 8 R8 -0.00173 -0.00132 -0.00035 0.02584 9 R9 -0.00144 -0.00660 -0.00120 0.02792 10 R10 -0.03558 0.12371 0.00115 0.03075 11 R11 -0.00144 0.00055 0.00001 0.03150 12 R12 -0.00173 0.00382 0.00025 0.03751 13 R13 0.03086 -0.15725 -0.00193 0.04365 14 R14 0.00000 -0.00082 0.00093 0.06289 15 R15 0.00142 -0.00826 -0.00261 0.06737 16 R16 0.00172 -0.00039 -0.00060 0.07763 17 A1 0.07316 0.22110 -0.00058 0.08231 18 A2 -0.00335 -0.13457 0.00074 0.09073 19 A3 -0.01279 -0.01093 -0.00175 0.10008 20 A4 -0.01834 0.00268 0.00254 0.11255 21 A5 0.00736 0.00824 -0.00038 0.11770 22 A6 -0.01553 0.00928 0.00007 0.12588 23 A7 -0.00226 -0.00597 -0.00136 0.12996 24 A8 0.01010 -0.00032 -0.00051 0.15004 25 A9 -0.00771 0.01154 0.00097 0.15321 26 A10 -0.07454 -0.20057 -0.00094 0.15565 27 A11 -0.00109 0.06610 0.00444 0.20266 28 A12 0.01898 0.03685 0.01131 0.22839 29 A13 0.01786 0.08555 -0.00074 0.36029 30 A14 -0.01082 -0.10503 0.00004 0.36030 31 A15 0.01675 0.03374 -0.00044 0.36032 32 A16 -0.07489 0.24309 -0.00037 0.36055 33 A17 -0.00826 0.01618 0.00000 0.36058 34 A18 0.01981 0.00158 0.00013 0.36059 35 A19 0.01140 0.00800 -0.00093 0.36069 36 A20 0.00510 -0.16034 0.00001 0.36171 37 A21 0.01507 0.00593 0.00008 0.36368 38 A22 0.00249 -0.00830 0.00032 0.36379 39 A23 -0.00963 -0.00097 0.00390 0.41839 40 A24 0.00679 0.01326 0.00150 0.43112 41 A25 0.07503 -0.14329 0.00293 0.44763 42 A26 0.01217 -0.12506 0.01981 0.47730 43 A27 -0.01788 0.06802 0.000001000.00000 44 A28 -0.01799 0.05052 0.000001000.00000 45 A29 -0.00141 0.07036 0.000001000.00000 46 A30 -0.01627 0.02783 0.000001000.00000 47 D1 0.06158 0.14898 0.000001000.00000 48 D2 0.06275 0.13068 0.000001000.00000 49 D3 0.05573 0.23308 0.000001000.00000 50 D4 0.05690 0.21478 0.000001000.00000 51 D5 -0.01133 -0.03072 0.000001000.00000 52 D6 -0.01016 -0.04902 0.000001000.00000 53 D7 0.00592 0.10151 0.000001000.00000 54 D8 0.04183 -0.04812 0.000001000.00000 55 D9 0.08998 0.03117 0.000001000.00000 56 D10 -0.08663 0.05669 0.000001000.00000 57 D11 -0.05072 -0.09295 0.000001000.00000 58 D12 -0.00257 -0.01366 0.000001000.00000 59 D13 -0.03724 0.01413 0.000001000.00000 60 D14 -0.00133 -0.13551 0.000001000.00000 61 D15 0.04682 -0.05622 0.000001000.00000 62 D16 0.06022 0.14037 0.000001000.00000 63 D17 0.05331 0.10033 0.000001000.00000 64 D18 -0.01050 -0.14020 0.000001000.00000 65 D19 0.06271 0.15625 0.000001000.00000 66 D20 0.05579 0.11622 0.000001000.00000 67 D21 -0.00802 -0.12432 0.000001000.00000 68 D22 -0.00567 0.18878 0.000001000.00000 69 D23 0.03698 0.11237 0.000001000.00000 70 D24 0.08624 0.16215 0.000001000.00000 71 D25 -0.08901 0.05419 0.000001000.00000 72 D26 -0.04636 -0.02222 0.000001000.00000 73 D27 0.00290 0.02756 0.000001000.00000 74 D28 -0.04089 0.06676 0.000001000.00000 75 D29 0.00177 -0.00964 0.000001000.00000 76 D30 0.05102 0.04014 0.000001000.00000 77 D31 -0.06432 0.07632 0.000001000.00000 78 D32 -0.06458 0.06125 0.000001000.00000 79 D33 0.00975 -0.11430 0.000001000.00000 80 D34 0.00949 -0.12937 0.000001000.00000 81 D35 -0.05748 0.17258 0.000001000.00000 82 D36 -0.05774 0.15751 0.000001000.00000 83 D37 -0.06093 0.21191 0.000001000.00000 84 D38 0.01085 -0.07019 0.000001000.00000 85 D39 -0.05274 0.18038 0.000001000.00000 86 D40 -0.06399 0.22412 0.000001000.00000 87 D41 0.00778 -0.05798 0.000001000.00000 88 D42 -0.05580 0.19259 0.000001000.00000 RFO step: Lambda0=1.040606221D-03 Lambda=-6.63433288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10393488 RMS(Int)= 0.01139596 Iteration 2 RMS(Cart)= 0.01023213 RMS(Int)= 0.00166740 Iteration 3 RMS(Cart)= 0.00012866 RMS(Int)= 0.00166211 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00166211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62117 -0.00673 0.00000 0.02179 0.02253 2.64370 R2 5.99527 -0.00627 0.00000 -0.17971 -0.17928 5.81599 R3 2.03246 -0.00011 0.00000 0.00447 0.00447 2.03694 R4 2.03164 -0.00092 0.00000 -0.00675 -0.00675 2.02490 R5 2.62687 0.01320 0.00000 0.03076 0.02951 2.65638 R6 2.03293 0.00018 0.00000 -0.00085 -0.00085 2.03208 R7 5.96373 -0.00420 0.00000 -0.03378 -0.03376 5.92996 R8 2.03315 0.00038 0.00000 0.00461 0.00461 2.03776 R9 2.02924 0.00094 0.00000 0.00718 0.00718 2.03642 R10 2.62054 -0.00858 0.00000 0.00472 0.00336 2.62390 R11 2.03132 -0.00067 0.00000 -0.00285 -0.00285 2.02847 R12 2.03259 -0.00028 0.00000 0.00418 0.00418 2.03677 R13 2.62975 0.01072 0.00000 0.01225 0.01313 2.64287 R14 2.03218 0.00030 0.00000 -0.00008 -0.00008 2.03211 R15 2.03016 0.00070 0.00000 0.00444 0.00444 2.03460 R16 2.03254 0.00042 0.00000 0.00376 0.00376 2.03629 A1 1.02657 -0.00750 0.00000 0.01414 0.01196 1.03853 A2 2.09799 0.00469 0.00000 -0.07196 -0.07245 2.02554 A3 2.06904 -0.00067 0.00000 0.05584 0.05544 2.12449 A4 2.49835 0.00096 0.00000 -0.03238 -0.03195 2.46639 A5 1.62547 0.00077 0.00000 0.04749 0.04628 1.67175 A6 1.98588 -0.00105 0.00000 0.00660 0.00732 1.99319 A7 2.10207 0.00285 0.00000 0.05591 0.05456 2.15663 A8 2.05995 -0.00110 0.00000 -0.05041 -0.04943 2.01052 A9 2.06278 -0.00154 0.00000 -0.01276 -0.01268 2.05010 A10 1.02827 -0.00064 0.00000 -0.03743 -0.03649 0.99178 A11 2.06563 -0.00101 0.00000 -0.02957 -0.02220 2.04343 A12 2.07033 0.00149 0.00000 0.00852 0.00706 2.07739 A13 2.39394 0.00038 0.00000 0.11512 0.11158 2.50553 A14 1.76129 0.00070 0.00000 -0.01906 -0.01982 1.74147 A15 1.98011 -0.00051 0.00000 -0.02512 -0.03064 1.94946 A16 1.01675 -0.00686 0.00000 0.00781 0.00724 1.02398 A17 1.62992 -0.00043 0.00000 0.01171 0.01303 1.64294 A18 2.49571 0.00171 0.00000 0.00584 0.00450 2.50021 A19 2.06410 -0.00103 0.00000 0.02278 0.02264 2.08674 A20 2.10404 0.00462 0.00000 -0.01035 -0.00994 2.09410 A21 1.98668 -0.00074 0.00000 -0.01759 -0.01771 1.96897 A22 2.09325 0.00201 0.00000 -0.01719 -0.01848 2.07477 A23 2.06486 -0.00065 0.00000 -0.01208 -0.01375 2.05111 A24 2.06933 -0.00149 0.00000 0.00014 -0.00064 2.06869 A25 1.00843 0.00075 0.00000 -0.00956 -0.00446 1.00397 A26 1.76071 -0.00010 0.00000 -0.03462 -0.03664 1.72407 A27 2.41034 -0.00026 0.00000 0.07947 0.07893 2.48927 A28 2.05693 0.00157 0.00000 -0.01027 -0.01103 2.04590 A29 2.06760 -0.00129 0.00000 -0.00783 -0.00911 2.05849 A30 1.98369 0.00001 0.00000 -0.01144 -0.01181 1.97188 D1 0.70639 -0.00097 0.00000 -0.02982 -0.03299 0.67340 D2 -2.06841 -0.00125 0.00000 -0.00468 -0.00686 -2.07527 D3 3.09537 -0.00261 0.00000 -0.04637 -0.04675 3.04862 D4 0.32057 -0.00288 0.00000 -0.02123 -0.02062 0.29995 D5 -0.60499 0.00288 0.00000 -0.06230 -0.06384 -0.66883 D6 2.90340 0.00260 0.00000 -0.03716 -0.03771 2.86569 D7 3.06718 0.00096 0.00000 0.17472 0.17372 -3.04228 D8 1.03943 -0.00089 0.00000 0.16494 0.16354 1.20297 D9 -1.50358 -0.00017 0.00000 0.11454 0.11398 -1.38959 D10 1.32240 0.00267 0.00000 0.26782 0.26760 1.59000 D11 -0.70535 0.00082 0.00000 0.25805 0.25742 -0.44793 D12 3.03483 0.00154 0.00000 0.20764 0.20786 -3.04050 D13 -1.09096 0.00196 0.00000 0.20566 0.20630 -0.88466 D14 -3.11871 0.00011 0.00000 0.19589 0.19612 -2.92260 D15 0.62146 0.00083 0.00000 0.14548 0.14656 0.76802 D16 -0.79462 -0.00047 0.00000 0.15974 0.15943 -0.63519 D17 -3.06989 -0.00113 0.00000 0.02093 0.02311 -3.04678 D18 0.69897 -0.00090 0.00000 0.10703 0.10555 0.80453 D19 1.97960 -0.00010 0.00000 0.12686 0.12567 2.10527 D20 -0.29567 -0.00076 0.00000 -0.01195 -0.01065 -0.30632 D21 -2.80999 -0.00053 0.00000 0.07415 0.07179 -2.73820 D22 3.01662 0.00178 0.00000 0.06644 0.06853 3.08515 D23 -1.14751 0.00294 0.00000 0.08367 0.08489 -1.06262 D24 1.27270 0.00307 0.00000 0.07677 0.07831 1.35101 D25 -1.52965 -0.00056 0.00000 -0.06558 -0.06733 -1.59698 D26 0.58940 0.00060 0.00000 -0.04836 -0.05097 0.53843 D27 3.00961 0.00073 0.00000 -0.05526 -0.05755 2.95206 D28 0.97526 0.00039 0.00000 0.04206 0.04349 1.01875 D29 3.09432 0.00154 0.00000 0.05929 0.05985 -3.12902 D30 -0.76866 0.00167 0.00000 0.05239 0.05327 -0.71539 D31 0.74043 -0.00283 0.00000 -0.02583 -0.02269 0.71774 D32 -2.04386 -0.00213 0.00000 0.06402 0.06573 -1.97812 D33 -0.57381 0.00188 0.00000 -0.02979 -0.02837 -0.60219 D34 2.92509 0.00259 0.00000 0.06006 0.06005 2.98514 D35 3.12260 -0.00349 0.00000 -0.01439 -0.01316 3.10945 D36 0.33832 -0.00278 0.00000 0.07546 0.07526 0.41359 D37 -0.82430 0.00058 0.00000 0.12971 0.12978 -0.69452 D38 0.66574 -0.00018 0.00000 0.08549 0.08631 0.75205 D39 -3.11476 0.00030 0.00000 0.03359 0.03302 -3.08173 D40 1.95908 0.00004 0.00000 0.03715 0.03776 1.99684 D41 -2.83406 -0.00072 0.00000 -0.00707 -0.00570 -2.83977 D42 -0.33138 -0.00024 0.00000 -0.05897 -0.05899 -0.39037 Item Value Threshold Converged? Maximum Force 0.013202 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.452173 0.001800 NO RMS Displacement 0.105423 0.001200 NO Predicted change in Energy=-4.407953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436187 -0.048598 0.509472 2 6 0 -1.126050 0.459641 -0.756494 3 6 0 -0.130425 -0.081104 -1.588546 4 6 0 0.137728 0.071278 1.534262 5 6 0 1.115930 -0.530808 0.754154 6 6 0 1.484981 0.073750 -0.451769 7 1 0 -2.158121 0.511946 1.080847 8 1 0 -1.404618 1.485509 -0.918746 9 1 0 1.251397 -1.592423 0.858995 10 1 0 1.614846 1.142543 -0.447381 11 1 0 2.204315 -0.434906 -1.072224 12 1 0 -1.440412 -1.101494 0.708384 13 1 0 0.083784 0.446361 -2.504356 14 1 0 -0.085681 -1.149222 -1.724188 15 1 0 0.070081 1.142107 1.565571 16 1 0 -0.181535 -0.394647 2.452228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398986 0.000000 3 C 2.471386 1.405696 0.000000 4 C 1.881961 2.644906 3.138002 0.000000 5 C 2.608773 2.879153 2.691445 1.388508 0.000000 6 C 3.077690 2.656925 1.981358 2.399879 1.398549 7 H 1.077900 2.108015 3.404249 2.381323 3.451590 8 H 2.096256 1.075328 2.127551 3.224303 3.635559 9 H 3.119082 3.531717 3.191234 2.112852 1.075346 10 H 3.412211 2.841551 2.417755 2.693770 2.119600 11 H 3.988013 3.462835 2.417183 3.364636 2.128247 12 H 1.071529 2.163755 2.834280 2.132603 2.619669 13 H 3.411517 2.125769 1.078338 4.056357 3.555006 14 H 2.832750 2.146448 1.077626 3.486693 2.822850 15 H 2.191339 2.699717 3.388937 1.073420 2.133270 16 H 2.338420 3.452219 4.053243 1.077811 2.141357 6 7 8 9 10 6 C 0.000000 7 H 3.976572 0.000000 8 H 3.249756 2.348183 0.000000 9 H 2.132791 4.012780 4.437166 0.000000 10 H 1.076663 4.119273 3.075219 3.052663 0.000000 11 H 1.077560 4.956116 4.090959 2.444894 1.796175 12 H 3.359327 1.804722 3.056373 2.740353 3.963091 13 H 2.513027 4.228961 2.410254 4.102693 2.657059 14 H 2.362559 3.862992 3.054528 2.942285 3.126373 15 H 2.685701 2.365786 2.909380 3.061439 2.537375 16 H 3.380809 2.570894 4.048999 2.454862 3.741346 11 12 13 14 15 11 H 0.000000 12 H 4.110832 0.000000 13 H 2.706341 3.878237 0.000000 14 H 2.485836 2.784776 1.784171 0.000000 15 H 3.741642 2.837271 4.128989 4.012102 0.000000 16 H 4.256250 2.263935 5.034423 4.245118 1.791950 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 -0.075732 1.509430 -0.232697 2 6 0 1.106477 0.897421 0.197404 3 6 0 1.533948 -0.365796 -0.247045 4 6 0 -1.481173 0.352033 0.243692 5 6 0 -1.106540 -0.886910 -0.258925 6 6 0 0.015387 -1.523685 0.281203 7 1 0 -0.331795 2.437594 0.251876 8 1 0 1.483906 1.244398 1.142648 9 1 0 -1.393565 -1.120999 -1.268473 10 1 0 0.123866 -1.505754 1.352237 11 1 0 0.325986 -2.457587 -0.157534 12 1 0 -0.410662 1.436932 -1.247950 13 1 0 2.414481 -0.778152 0.219257 14 1 0 1.499926 -0.588365 -1.300887 15 1 0 -1.341327 0.564792 1.286480 16 1 0 -2.325018 0.872182 -0.179449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808145 4.1844692 2.4926574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9916426853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933281 0.007507 -0.014145 -0.358790 Ang= 42.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.609508422 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.005814303 -0.014503909 -0.007784179 2 6 0.007815186 0.000890292 -0.000832006 3 6 -0.016303377 -0.003859919 0.007252103 4 6 0.000692278 0.019703706 0.009662682 5 6 -0.002357279 0.000253252 -0.011497944 6 6 0.010331716 -0.001636750 0.005204939 7 1 0.000330334 -0.003056990 0.001675705 8 1 0.001384753 0.001363911 -0.002324990 9 1 0.003129973 -0.000170645 0.000733206 10 1 -0.003930726 -0.000726594 -0.003386915 11 1 -0.000394173 0.000472268 -0.000253114 12 1 -0.015105607 -0.003654856 -0.011208408 13 1 0.003720873 0.001950578 0.002818904 14 1 0.001410971 0.001345930 0.003939513 15 1 0.012943808 0.002173612 0.007060465 16 1 0.002145575 -0.000543886 -0.001059961 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703706 RMS 0.006703486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017919125 RMS 0.006815329 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15044 -0.00559 0.01484 0.01977 0.02120 Eigenvalues --- 0.02157 0.02263 0.02324 0.02941 0.03134 Eigenvalues --- 0.03513 0.03674 0.05907 0.06534 0.06771 Eigenvalues --- 0.08331 0.08827 0.09462 0.10624 0.11416 Eigenvalues --- 0.11884 0.12578 0.13360 0.14584 0.15363 Eigenvalues --- 0.16307 0.21259 0.23778 0.36030 0.36030 Eigenvalues --- 0.36041 0.36057 0.36058 0.36059 0.36069 Eigenvalues --- 0.36171 0.36368 0.36382 0.41863 0.43192 Eigenvalues --- 0.44815 0.486581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D3 A1 D40 D4 1 0.24484 0.23479 0.22315 0.22030 0.20920 D42 D22 D37 A10 D35 1 0.20193 0.19879 0.18548 -0.18526 0.18248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02901 0.12922 -0.01587 -0.15044 2 R2 -0.65863 -0.00991 0.00282 -0.00559 3 R3 0.00174 0.00139 -0.00046 0.01484 4 R4 0.00148 0.00335 0.00081 0.01977 5 R5 -0.03197 -0.15464 -0.00120 0.02120 6 R6 0.00001 -0.00131 0.00072 0.02157 7 R7 0.66439 0.08909 0.00071 0.02263 8 R8 -0.00173 -0.00219 -0.00116 0.02324 9 R9 -0.00143 -0.00806 0.00160 0.02941 10 R10 -0.03373 0.12375 0.00023 0.03134 11 R11 -0.00141 0.00130 0.00429 0.03513 12 R12 -0.00172 0.00275 -0.00263 0.03674 13 R13 0.03613 -0.15798 -0.01455 0.05907 14 R14 0.00001 -0.00056 -0.00804 0.06534 15 R15 0.00145 -0.00920 0.00425 0.06771 16 R16 0.00174 -0.00102 0.00452 0.08331 17 A1 0.07012 0.22315 -0.01334 0.08827 18 A2 -0.00139 -0.12346 0.01163 0.09462 19 A3 -0.01428 -0.02630 -0.01669 0.10624 20 A4 -0.00909 0.01847 0.00918 0.11416 21 A5 0.00186 -0.00489 0.00095 0.11884 22 A6 -0.01587 0.00560 -0.00404 0.12578 23 A7 0.00158 -0.01196 0.01852 0.13360 24 A8 0.01194 0.01275 0.00773 0.14584 25 A9 -0.01295 0.00743 -0.00375 0.15363 26 A10 -0.06908 -0.18526 0.00397 0.16307 27 A11 0.00360 0.08332 -0.02187 0.21259 28 A12 0.02037 0.03487 -0.03228 0.23778 29 A13 0.00718 0.04710 -0.00008 0.36030 30 A14 -0.00611 -0.09042 -0.00026 0.36030 31 A15 0.01576 0.04481 -0.00262 0.36041 32 A16 -0.07355 0.24484 0.00138 0.36057 33 A17 -0.00468 0.01771 -0.00060 0.36058 34 A18 0.01496 -0.00194 -0.00127 0.36059 35 A19 0.01017 -0.00365 0.00080 0.36069 36 A20 0.00644 -0.15765 0.00040 0.36171 37 A21 0.01529 0.00781 -0.00036 0.36368 38 A22 -0.00250 -0.00602 0.00175 0.36382 39 A23 -0.01140 0.00598 -0.00938 0.41863 40 A24 0.01440 0.01395 -0.00198 0.43192 41 A25 0.07573 -0.13537 -0.00659 0.44815 42 A26 0.01063 -0.11754 -0.02616 0.48658 43 A27 -0.01470 0.05006 0.000001000.00000 44 A28 -0.01596 0.05353 0.000001000.00000 45 A29 -0.00880 0.07673 0.000001000.00000 46 A30 -0.01517 0.03690 0.000001000.00000 47 D1 0.05429 0.15036 0.000001000.00000 48 D2 0.05538 0.12477 0.000001000.00000 49 D3 0.05071 0.23479 0.000001000.00000 50 D4 0.05181 0.20920 0.000001000.00000 51 D5 -0.01311 -0.03472 0.000001000.00000 52 D6 -0.01201 -0.06030 0.000001000.00000 53 D7 -0.00014 0.07597 0.000001000.00000 54 D8 0.03688 -0.08265 0.000001000.00000 55 D9 0.08796 0.01144 0.000001000.00000 56 D10 -0.08681 0.02259 0.000001000.00000 57 D11 -0.04979 -0.13602 0.000001000.00000 58 D12 0.00129 -0.04193 0.000001000.00000 59 D13 -0.03728 -0.01249 0.000001000.00000 60 D14 -0.00025 -0.17110 0.000001000.00000 61 D15 0.05082 -0.07701 0.000001000.00000 62 D16 0.05133 0.09627 0.000001000.00000 63 D17 0.04672 0.08076 0.000001000.00000 64 D18 -0.01650 -0.17174 0.000001000.00000 65 D19 0.05545 0.12337 0.000001000.00000 66 D20 0.05084 0.10785 0.000001000.00000 67 D21 -0.01239 -0.14464 0.000001000.00000 68 D22 0.00358 0.19879 0.000001000.00000 69 D23 0.04110 0.10897 0.000001000.00000 70 D24 0.09089 0.16106 0.000001000.00000 71 D25 -0.08660 0.07187 0.000001000.00000 72 D26 -0.04908 -0.01795 0.000001000.00000 73 D27 0.00072 0.03414 0.000001000.00000 74 D28 -0.03581 0.06881 0.000001000.00000 75 D29 0.00170 -0.02101 0.000001000.00000 76 D30 0.05150 0.03108 0.000001000.00000 77 D31 -0.05449 0.09438 0.000001000.00000 78 D32 -0.05936 0.05783 0.000001000.00000 79 D33 0.01441 -0.11454 0.000001000.00000 80 D34 0.00954 -0.15109 0.000001000.00000 81 D35 -0.05269 0.18248 0.000001000.00000 82 D36 -0.05757 0.14592 0.000001000.00000 83 D37 -0.06108 0.18548 0.000001000.00000 84 D38 0.00957 -0.08928 0.000001000.00000 85 D39 -0.05417 0.16711 0.000001000.00000 86 D40 -0.06280 0.22030 0.000001000.00000 87 D41 0.00785 -0.05446 0.000001000.00000 88 D42 -0.05589 0.20193 0.000001000.00000 RFO step: Lambda0=1.656164345D-03 Lambda=-2.11257267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.10257786 RMS(Int)= 0.02410197 Iteration 2 RMS(Cart)= 0.01907347 RMS(Int)= 0.00363231 Iteration 3 RMS(Cart)= 0.00038749 RMS(Int)= 0.00360803 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00360803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64370 -0.00695 0.00000 0.00538 0.00417 2.64787 R2 5.81599 0.01319 0.00000 0.10098 0.10167 5.91766 R3 2.03694 -0.00092 0.00000 -0.00093 -0.00093 2.03601 R4 2.02490 0.00157 0.00000 0.00578 0.00578 2.03068 R5 2.65638 -0.01582 0.00000 -0.04784 -0.04862 2.60776 R6 2.03208 0.00129 0.00000 0.00353 0.00353 2.03561 R7 5.92996 0.00398 0.00000 0.00426 0.00532 5.93528 R8 2.03776 -0.00070 0.00000 -0.00127 -0.00127 2.03649 R9 2.03642 -0.00177 0.00000 -0.00232 -0.00232 2.03410 R10 2.62390 0.00668 0.00000 0.01977 0.01899 2.64289 R11 2.02847 0.00156 0.00000 0.00684 0.00684 2.03531 R12 2.03677 -0.00130 0.00000 -0.00274 -0.00274 2.03403 R13 2.64287 -0.00558 0.00000 -0.04030 -0.04147 2.60140 R14 2.03211 0.00063 0.00000 0.00204 0.00204 2.03415 R15 2.03460 -0.00121 0.00000 -0.00079 -0.00079 2.03381 R16 2.03629 -0.00034 0.00000 -0.00082 -0.00082 2.03547 A1 1.03853 -0.00558 0.00000 -0.03640 -0.03295 1.00558 A2 2.02554 0.00297 0.00000 -0.10121 -0.10375 1.92180 A3 2.12449 -0.00222 0.00000 -0.03014 -0.03626 2.08823 A4 2.46639 -0.00086 0.00000 0.01274 -0.00076 2.46563 A5 1.67175 0.00824 0.00000 0.14771 0.13962 1.81137 A6 1.99319 -0.00356 0.00000 0.00025 -0.02151 1.97169 A7 2.15663 -0.00951 0.00000 -0.01398 -0.01668 2.13995 A8 2.01052 0.01034 0.00000 0.04789 0.04793 2.05846 A9 2.05010 0.00050 0.00000 -0.00437 -0.00505 2.04505 A10 0.99178 0.01715 0.00000 0.04325 0.04303 1.03481 A11 2.04343 -0.01089 0.00000 -0.04396 -0.04430 1.99913 A12 2.07739 -0.00097 0.00000 -0.01849 -0.01882 2.05857 A13 2.50553 -0.01142 0.00000 0.00301 0.00339 2.50891 A14 1.74147 0.00104 0.00000 -0.01116 -0.01059 1.73088 A15 1.94946 0.00683 0.00000 0.02216 0.02093 1.97040 A16 1.02398 -0.00697 0.00000 -0.01781 -0.01519 1.00879 A17 1.64294 0.00661 0.00000 0.10464 0.10245 1.74539 A18 2.50021 -0.00007 0.00000 0.00613 0.00348 2.50369 A19 2.08674 -0.00339 0.00000 -0.05703 -0.06116 2.02558 A20 2.09410 0.00430 0.00000 -0.02665 -0.02886 2.06523 A21 1.96897 -0.00255 0.00000 -0.01042 -0.02026 1.94871 A22 2.07477 -0.00575 0.00000 -0.04892 -0.05077 2.02400 A23 2.05111 0.00827 0.00000 0.04934 0.05031 2.10142 A24 2.06869 0.00001 0.00000 0.01316 0.01358 2.08228 A25 1.00397 0.01433 0.00000 0.04356 0.04265 1.04663 A26 1.72407 0.00191 0.00000 -0.03364 -0.03462 1.68945 A27 2.48927 -0.00921 0.00000 -0.01973 -0.02429 2.46499 A28 2.04590 -0.00197 0.00000 -0.02237 -0.02251 2.02339 A29 2.05849 -0.00639 0.00000 0.05567 0.05911 2.11760 A30 1.97188 0.00372 0.00000 -0.00307 -0.00649 1.96540 D1 0.67340 0.00503 0.00000 0.07935 0.07670 0.75010 D2 -2.07527 0.00078 0.00000 -0.00500 -0.00843 -2.08370 D3 3.04862 0.00250 0.00000 0.12534 0.12266 -3.11191 D4 0.29995 -0.00176 0.00000 0.04099 0.03752 0.33747 D5 -0.66883 -0.00380 0.00000 -0.12098 -0.11552 -0.78435 D6 2.86569 -0.00806 0.00000 -0.20533 -0.20066 2.66503 D7 -3.04228 -0.00740 0.00000 0.04590 0.04713 -2.99515 D8 1.20297 -0.00171 0.00000 0.05771 0.05892 1.26190 D9 -1.38959 0.00451 0.00000 0.20768 0.20690 -1.18269 D10 1.59000 -0.00606 0.00000 0.26539 0.26774 1.85774 D11 -0.44793 -0.00038 0.00000 0.27720 0.27953 -0.16840 D12 -3.04050 0.00584 0.00000 0.42717 0.42751 -2.61299 D13 -0.88466 -0.01380 0.00000 -0.07470 -0.07569 -0.96036 D14 -2.92260 -0.00812 0.00000 -0.06289 -0.06390 -2.98650 D15 0.76802 -0.00190 0.00000 0.08707 0.08407 0.85210 D16 -0.63519 -0.01734 0.00000 -0.07683 -0.07630 -0.71149 D17 -3.04678 -0.00876 0.00000 -0.09997 -0.09870 3.13771 D18 0.80453 -0.00415 0.00000 -0.05051 -0.05067 0.75386 D19 2.10527 -0.01103 0.00000 0.02000 0.01926 2.12453 D20 -0.30632 -0.00245 0.00000 -0.00314 -0.00313 -0.30946 D21 -2.73820 0.00216 0.00000 0.04633 0.04489 -2.69331 D22 3.08515 -0.00417 0.00000 0.02246 0.02310 3.10825 D23 -1.06262 -0.01064 0.00000 -0.11173 -0.11241 -1.17504 D24 1.35101 -0.00283 0.00000 0.09306 0.09414 1.44515 D25 -1.59698 0.00622 0.00000 -0.00040 -0.00025 -1.59723 D26 0.53843 -0.00024 0.00000 -0.13458 -0.13576 0.40266 D27 2.95206 0.00756 0.00000 0.07020 0.07079 3.02285 D28 1.01875 0.00037 0.00000 0.04431 0.04492 1.06367 D29 -3.12902 -0.00609 0.00000 -0.08988 -0.09059 3.06357 D30 -0.71539 0.00171 0.00000 0.11490 0.11596 -0.59943 D31 0.71774 0.00465 0.00000 0.07290 0.07074 0.78848 D32 -1.97812 -0.00138 0.00000 0.03705 0.03533 -1.94279 D33 -0.60219 -0.00197 0.00000 -0.10302 -0.10063 -0.70281 D34 2.98514 -0.00800 0.00000 -0.13888 -0.13603 2.84910 D35 3.10945 0.00204 0.00000 0.08403 0.08147 -3.09226 D36 0.41359 -0.00399 0.00000 0.04817 0.04607 0.45965 D37 -0.69452 -0.01792 0.00000 -0.06116 -0.05954 -0.75407 D38 0.75205 -0.00543 0.00000 -0.06399 -0.06475 0.68730 D39 -3.08173 -0.01069 0.00000 -0.02161 -0.02196 -3.10369 D40 1.99684 -0.00974 0.00000 -0.01592 -0.01489 1.98195 D41 -2.83977 0.00275 0.00000 -0.01875 -0.02010 -2.85987 D42 -0.39037 -0.00252 0.00000 0.02363 0.02269 -0.36768 Item Value Threshold Converged? Maximum Force 0.017919 0.000450 NO RMS Force 0.006815 0.000300 NO Maximum Displacement 0.455912 0.001800 NO RMS Displacement 0.112048 0.001200 NO Predicted change in Energy=-1.458676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501410 -0.061485 0.480905 2 6 0 -1.116956 0.454752 -0.763699 3 6 0 -0.145887 -0.136163 -1.546106 4 6 0 0.213425 0.078568 1.566692 5 6 0 1.158915 -0.548420 0.748830 6 6 0 1.496470 0.121651 -0.405335 7 1 0 -2.291335 0.537746 0.902509 8 1 0 -1.375220 1.476186 -0.988040 9 1 0 1.303202 -1.613861 0.800891 10 1 0 1.589809 1.190352 -0.318929 11 1 0 2.189751 -0.298570 -1.114543 12 1 0 -1.672510 -1.116870 0.588723 13 1 0 0.044398 0.367369 -2.479707 14 1 0 -0.159871 -1.208040 -1.643671 15 1 0 0.311339 1.146112 1.670519 16 1 0 -0.044089 -0.389394 2.501170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401194 0.000000 3 C 2.439629 1.379969 0.000000 4 C 2.034504 2.709641 3.140815 0.000000 5 C 2.717759 2.910960 2.671927 1.398557 0.000000 6 C 3.131493 2.658831 2.016225 2.353073 1.376603 7 H 1.077409 2.040173 3.324577 2.631693 3.620441 8 H 2.130295 1.077198 2.102942 3.317195 3.679346 9 H 3.221508 3.547431 3.129192 2.153690 1.076427 10 H 3.429644 2.839983 2.505642 2.585742 2.085451 11 H 4.028192 3.409531 2.380720 3.352181 2.144111 12 H 1.074588 2.146551 2.801760 2.437673 2.892358 13 H 3.367293 2.073900 1.077666 4.060212 3.536138 14 H 2.761909 2.110744 1.076400 3.478669 2.810402 15 H 2.481840 2.905757 3.492844 1.077041 2.106972 16 H 2.512524 3.538785 4.056467 1.076360 2.131479 6 7 8 9 10 6 C 0.000000 7 H 4.028779 0.000000 8 H 3.228144 2.300894 0.000000 9 H 2.122342 4.190517 4.463475 0.000000 10 H 1.076244 4.120811 3.052999 3.033109 0.000000 11 H 1.077126 4.984782 3.984316 2.486936 1.791598 12 H 3.544647 1.794202 3.049345 3.024381 4.097540 13 H 2.543995 4.113887 2.338773 4.033879 2.781107 14 H 2.458663 3.751525 3.018608 2.877700 3.250940 15 H 2.600620 2.780982 3.165654 3.059003 2.365236 16 H 3.329003 2.909539 4.174552 2.491077 3.621902 11 12 13 14 15 11 H 0.000000 12 H 4.299743 0.000000 13 H 2.628628 3.816543 0.000000 14 H 2.574459 2.698142 1.795159 0.000000 15 H 3.656789 3.197973 4.231084 4.092423 0.000000 16 H 4.251079 2.615039 5.038815 4.226499 1.781597 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 0.941281 1.258093 -0.212572 2 6 0 1.421500 0.027159 0.253835 3 6 0 0.998098 -1.180356 -0.262840 4 6 0 -1.041548 1.156339 0.231546 5 6 0 -1.429446 -0.065847 -0.326806 6 6 0 -0.940121 -1.193759 0.292398 7 1 0 1.426508 2.066588 0.308676 8 1 0 1.911413 0.007163 1.212971 9 1 0 -1.735458 -0.121295 -1.357328 10 1 0 -0.904429 -1.162422 1.367593 11 1 0 -1.155915 -2.178786 -0.086223 12 1 0 0.859059 1.430396 -1.270065 13 1 0 1.454843 -2.045466 0.189193 14 1 0 0.904359 -1.266663 -1.331671 15 1 0 -1.019693 1.199240 1.307510 16 1 0 -1.439270 2.061469 -0.194024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6522246 3.9362229 2.4559897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1943261713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947406 -0.007551 0.015246 0.319581 Ang= -37.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.608123617 A.U. after 14 cycles NFock= 14 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 -0.006335413 0.009051197 -0.014071162 2 6 0.000518225 0.000061271 0.007735275 3 6 -0.012042195 0.001869579 -0.010646457 4 6 0.002312751 -0.002585013 0.010845561 5 6 -0.013521909 -0.002238435 0.000671284 6 6 0.016562923 -0.000475278 -0.014850263 7 1 0.004253617 -0.002447309 0.017043469 8 1 0.002103087 0.000406245 0.003858280 9 1 -0.000842489 0.001328340 0.002087503 10 1 -0.007991060 0.000867298 -0.007945289 11 1 0.001923089 -0.001943985 0.003637920 12 1 0.006487735 -0.000837504 0.001830319 13 1 0.009336375 -0.001290346 0.000209162 14 1 0.009487679 0.000288651 0.005383386 15 1 -0.006790262 0.000301868 -0.004020255 16 1 -0.005462153 -0.002356578 -0.001768733 ------------------------------------------------------------------- Cartesian Forces: Max 0.017043469 RMS 0.006921230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019430905 RMS 0.005685553 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 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 --- -0.14893 0.00271 0.01623 0.01912 0.02035 Eigenvalues --- 0.02179 0.02425 0.02571 0.03184 0.03272 Eigenvalues --- 0.03491 0.03794 0.05889 0.06398 0.06915 Eigenvalues --- 0.08635 0.09180 0.09535 0.10892 0.11389 Eigenvalues --- 0.11667 0.12322 0.13558 0.14674 0.15649 Eigenvalues --- 0.15833 0.21227 0.26760 0.36030 0.36031 Eigenvalues --- 0.36045 0.36057 0.36059 0.36061 0.36074 Eigenvalues --- 0.36174 0.36368 0.36390 0.42471 0.43224 Eigenvalues --- 0.45049 0.493061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D40 D3 A1 D42 1 0.24218 0.22701 0.21808 0.21660 0.21391 A10 D37 D22 D4 D39 1 -0.19343 0.19181 0.19012 0.18981 0.17870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03017 0.12847 0.00450 -0.14893 2 R2 -0.65793 -0.00295 -0.00503 0.00271 3 R3 0.00173 0.00170 -0.00355 0.01623 4 R4 0.00143 0.00343 0.00135 0.01912 5 R5 -0.03144 -0.15715 0.00180 0.02035 6 R6 0.00000 -0.00135 0.00094 0.02179 7 R7 0.65845 0.09198 -0.00086 0.02425 8 R8 -0.00172 -0.00209 0.00872 0.02571 9 R9 -0.00143 -0.00833 -0.00178 0.03184 10 R10 -0.03416 0.12362 0.00182 0.03272 11 R11 -0.00143 0.00137 0.00696 0.03491 12 R12 -0.00172 0.00280 0.00060 0.03794 13 R13 0.03571 -0.15785 0.00221 0.05889 14 R14 0.00000 -0.00072 -0.00588 0.06398 15 R15 0.00143 -0.00938 0.00135 0.06915 16 R16 0.00172 -0.00113 -0.00275 0.08635 17 A1 0.07152 0.21660 0.00132 0.09180 18 A2 -0.00787 -0.13934 -0.00479 0.09535 19 A3 -0.02324 -0.05434 0.00359 0.10892 20 A4 -0.00639 0.01993 -0.00235 0.11389 21 A5 0.01118 0.01118 -0.00139 0.11667 22 A6 -0.01547 -0.01826 -0.00299 0.12322 23 A7 0.00252 -0.01819 -0.00492 0.13558 24 A8 0.00665 0.01464 -0.00087 0.14674 25 A9 -0.00916 0.01048 0.00320 0.15649 26 A10 -0.07239 -0.19343 0.00487 0.15833 27 A11 0.00676 0.09213 0.00128 0.21227 28 A12 0.02204 0.03979 0.03495 0.26760 29 A13 0.00965 0.04704 0.00001 0.36030 30 A14 -0.00952 -0.09525 -0.00042 0.36031 31 A15 0.01587 0.04999 0.00089 0.36045 32 A16 -0.07505 0.24218 0.00037 0.36057 33 A17 -0.01653 0.03754 0.00052 0.36059 34 A18 0.01866 -0.00606 0.00105 0.36061 35 A19 0.01674 -0.03316 0.00228 0.36074 36 A20 0.01110 -0.16761 -0.00176 0.36174 37 A21 0.01561 -0.01092 -0.00033 0.36368 38 A22 -0.00251 -0.00713 -0.00227 0.36390 39 A23 -0.00815 0.00464 0.01766 0.42471 40 A24 0.01066 0.01593 0.01419 0.43224 41 A25 0.07699 -0.13938 0.01712 0.45049 42 A26 0.01423 -0.13084 0.02100 0.49306 43 A27 -0.02390 0.05792 0.000001000.00000 44 A28 -0.01526 0.05205 0.000001000.00000 45 A29 -0.00491 0.07624 0.000001000.00000 46 A30 -0.01671 0.02994 0.000001000.00000 47 D1 0.06087 0.15468 0.000001000.00000 48 D2 0.06237 0.12640 0.000001000.00000 49 D3 0.04553 0.21808 0.000001000.00000 50 D4 0.04703 0.18981 0.000001000.00000 51 D5 -0.01155 -0.02409 0.000001000.00000 52 D6 -0.01005 -0.05236 0.000001000.00000 53 D7 0.00188 0.06780 0.000001000.00000 54 D8 0.03956 -0.09037 0.000001000.00000 55 D9 0.08857 0.01592 0.000001000.00000 56 D10 -0.08570 0.04201 0.000001000.00000 57 D11 -0.04802 -0.11616 0.000001000.00000 58 D12 0.00100 -0.00987 0.000001000.00000 59 D13 -0.03530 -0.01247 0.000001000.00000 60 D14 0.00238 -0.17064 0.000001000.00000 61 D15 0.05139 -0.06435 0.000001000.00000 62 D16 0.05791 0.09630 0.000001000.00000 63 D17 0.04984 0.07815 0.000001000.00000 64 D18 -0.01211 -0.16955 0.000001000.00000 65 D19 0.05901 0.12511 0.000001000.00000 66 D20 0.05094 0.10696 0.000001000.00000 67 D21 -0.01101 -0.14074 0.000001000.00000 68 D22 0.00457 0.19012 0.000001000.00000 69 D23 0.04159 0.10504 0.000001000.00000 70 D24 0.09187 0.16710 0.000001000.00000 71 D25 -0.08741 0.06447 0.000001000.00000 72 D26 -0.05039 -0.02062 0.000001000.00000 73 D27 -0.00012 0.04144 0.000001000.00000 74 D28 -0.03568 0.06408 0.000001000.00000 75 D29 0.00134 -0.02101 0.000001000.00000 76 D30 0.05161 0.04105 0.000001000.00000 77 D31 -0.06519 0.10084 0.000001000.00000 78 D32 -0.06780 0.06247 0.000001000.00000 79 D33 0.00809 -0.10113 0.000001000.00000 80 D34 0.00549 -0.13950 0.000001000.00000 81 D35 -0.05507 0.17770 0.000001000.00000 82 D36 -0.05767 0.13932 0.000001000.00000 83 D37 -0.06379 0.19181 0.000001000.00000 84 D38 0.00792 -0.08895 0.000001000.00000 85 D39 -0.05832 0.17870 0.000001000.00000 86 D40 -0.06584 0.22701 0.000001000.00000 87 D41 0.00587 -0.05374 0.000001000.00000 88 D42 -0.06037 0.21391 0.000001000.00000 RFO step: Lambda0=1.355907273D-04 Lambda=-1.37200135D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05891150 RMS(Int)= 0.00177939 Iteration 2 RMS(Cart)= 0.00161977 RMS(Int)= 0.00092786 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00092786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64787 0.00222 0.00000 -0.00748 -0.00733 2.64054 R2 5.91766 -0.00734 0.00000 0.02011 0.02053 5.93819 R3 2.03601 0.00219 0.00000 0.00192 0.00192 2.03792 R4 2.03068 -0.00003 0.00000 -0.00022 -0.00022 2.03045 R5 2.60776 0.01003 0.00000 0.01850 0.01827 2.62604 R6 2.03561 -0.00092 0.00000 -0.00195 -0.00195 2.03366 R7 5.93528 -0.00977 0.00000 -0.03639 -0.03673 5.89855 R8 2.03649 0.00086 0.00000 0.00020 0.00020 2.03669 R9 2.03410 -0.00090 0.00000 -0.00296 -0.00296 2.03114 R10 2.64289 0.01076 0.00000 0.00448 0.00427 2.64716 R11 2.03531 -0.00071 0.00000 -0.00236 -0.00236 2.03295 R12 2.03403 0.00080 0.00000 0.00056 0.00056 2.03458 R13 2.60140 0.01943 0.00000 0.03201 0.03214 2.63355 R14 2.03415 -0.00133 0.00000 -0.00236 -0.00236 2.03179 R15 2.03381 -0.00047 0.00000 -0.00206 -0.00206 2.03175 R16 2.03547 -0.00040 0.00000 -0.00140 -0.00140 2.03407 A1 1.00558 -0.00545 0.00000 -0.00843 -0.00761 0.99797 A2 1.92180 0.00576 0.00000 0.06917 0.06767 1.98947 A3 2.08823 0.00168 0.00000 0.00270 0.00069 2.08892 A4 2.46563 0.00115 0.00000 0.01453 0.01265 2.47828 A5 1.81137 -0.00242 0.00000 -0.05828 -0.05953 1.75184 A6 1.97169 0.00009 0.00000 0.01413 0.01089 1.98258 A7 2.13995 0.00597 0.00000 0.00484 0.00467 2.14463 A8 2.05846 -0.00584 0.00000 -0.01575 -0.01584 2.04261 A9 2.04505 -0.00104 0.00000 0.00229 0.00205 2.04710 A10 1.03481 -0.01387 0.00000 -0.01917 -0.01859 1.01622 A11 1.99913 0.01010 0.00000 0.04408 0.04400 2.04312 A12 2.05857 0.00228 0.00000 0.03000 0.02850 2.08706 A13 2.50891 0.00273 0.00000 -0.03731 -0.03795 2.47096 A14 1.73088 -0.00212 0.00000 -0.01097 -0.01172 1.71916 A15 1.97040 -0.00129 0.00000 0.00816 0.00352 1.97392 A16 1.00879 -0.00695 0.00000 -0.01762 -0.01727 0.99153 A17 1.74539 -0.00110 0.00000 -0.03796 -0.03799 1.70740 A18 2.50369 -0.00064 0.00000 -0.01348 -0.01360 2.49008 A19 2.02558 0.00175 0.00000 0.02023 0.01850 2.04408 A20 2.06523 0.00418 0.00000 0.02166 0.02119 2.08642 A21 1.94871 0.00094 0.00000 0.02515 0.02296 1.97168 A22 2.02400 0.01164 0.00000 0.04875 0.04849 2.07250 A23 2.10142 -0.00802 0.00000 -0.03001 -0.02995 2.07147 A24 2.08228 -0.00355 0.00000 -0.00977 -0.00981 2.07247 A25 1.04663 -0.01646 0.00000 -0.04685 -0.04575 1.00088 A26 1.68945 -0.00227 0.00000 -0.00214 -0.00134 1.68811 A27 2.46499 0.00777 0.00000 0.00326 0.00270 2.46768 A28 2.02339 -0.00023 0.00000 0.02042 0.01957 2.04296 A29 2.11760 0.01037 0.00000 0.01523 0.01443 2.13203 A30 1.96540 -0.00330 0.00000 -0.00149 -0.00188 1.96352 D1 0.75010 -0.00436 0.00000 -0.03399 -0.03465 0.71545 D2 -2.08370 -0.00061 0.00000 -0.00170 -0.00235 -2.08606 D3 -3.11191 -0.00521 0.00000 -0.05285 -0.05303 3.11824 D4 0.33747 -0.00146 0.00000 -0.02056 -0.02074 0.31673 D5 -0.78435 0.00318 0.00000 0.04995 0.05034 -0.73400 D6 2.66503 0.00693 0.00000 0.08224 0.08264 2.74767 D7 -2.99515 -0.00109 0.00000 -0.05709 -0.05714 -3.05229 D8 1.26190 -0.00463 0.00000 -0.08918 -0.08928 1.17261 D9 -1.18269 -0.00527 0.00000 -0.08672 -0.08666 -1.26936 D10 1.85774 -0.00314 0.00000 -0.15800 -0.15795 1.69979 D11 -0.16840 -0.00668 0.00000 -0.19009 -0.19009 -0.35849 D12 -2.61299 -0.00732 0.00000 -0.18763 -0.18747 -2.80047 D13 -0.96036 0.00256 0.00000 -0.01934 -0.01928 -0.97963 D14 -2.98650 -0.00098 0.00000 -0.05143 -0.05142 -3.03791 D15 0.85210 -0.00162 0.00000 -0.04897 -0.04880 0.80330 D16 -0.71149 0.00806 0.00000 -0.00166 -0.00151 -0.71300 D17 3.13771 0.00883 0.00000 0.05864 0.06019 -3.08529 D18 0.75386 -0.00448 0.00000 -0.04703 -0.04830 0.70556 D19 2.12453 0.00353 0.00000 -0.03671 -0.03684 2.08770 D20 -0.30946 0.00430 0.00000 0.02359 0.02486 -0.28459 D21 -2.69331 -0.00901 0.00000 -0.08208 -0.08363 -2.77693 D22 3.10825 0.00142 0.00000 -0.03245 -0.03209 3.07616 D23 -1.17504 0.00482 0.00000 0.01641 0.01667 -1.15837 D24 1.44515 0.00277 0.00000 -0.05445 -0.05391 1.39124 D25 -1.59723 -0.00097 0.00000 0.04217 0.04138 -1.55585 D26 0.40266 0.00243 0.00000 0.09103 0.09014 0.49280 D27 3.02285 0.00037 0.00000 0.02017 0.01956 3.04241 D28 1.06367 -0.00419 0.00000 -0.07631 -0.07561 0.98806 D29 3.06357 -0.00079 0.00000 -0.02745 -0.02685 3.03672 D30 -0.59943 -0.00285 0.00000 -0.09831 -0.09743 -0.69686 D31 0.78848 -0.00216 0.00000 -0.01379 -0.01412 0.77436 D32 -1.94279 -0.00170 0.00000 -0.03541 -0.03562 -1.97841 D33 -0.70281 0.00421 0.00000 0.05864 0.05914 -0.64368 D34 2.84910 0.00466 0.00000 0.03702 0.03764 2.88674 D35 -3.09226 -0.00511 0.00000 -0.03915 -0.03988 -3.13214 D36 0.45965 -0.00466 0.00000 -0.06077 -0.06138 0.39827 D37 -0.75407 0.00695 0.00000 -0.01138 -0.01181 -0.76587 D38 0.68730 -0.00513 0.00000 -0.05384 -0.05440 0.63290 D39 -3.10369 0.00459 0.00000 0.00129 0.00089 -3.10280 D40 1.98195 0.00534 0.00000 0.00475 0.00472 1.98667 D41 -2.85987 -0.00675 0.00000 -0.03770 -0.03787 -2.89774 D42 -0.36768 0.00298 0.00000 0.01743 0.01742 -0.35026 Item Value Threshold Converged? Maximum Force 0.019431 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.219357 0.001800 NO RMS Displacement 0.058783 0.001200 NO Predicted change in Energy=-8.336756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493155 -0.073581 0.493978 2 6 0 -1.117244 0.460438 -0.741335 3 6 0 -0.132255 -0.107398 -1.540368 4 6 0 0.180115 0.096092 1.558665 5 6 0 1.118021 -0.537571 0.733380 6 6 0 1.499067 0.088551 -0.451917 7 1 0 -2.255241 0.494382 1.003525 8 1 0 -1.370014 1.489988 -0.926453 9 1 0 1.247067 -1.601387 0.820831 10 1 0 1.578483 1.160634 -0.435007 11 1 0 2.188329 -0.364719 -1.143339 12 1 0 -1.604439 -1.136755 0.602429 13 1 0 0.120595 0.411753 -2.450391 14 1 0 -0.077431 -1.176587 -1.635717 15 1 0 0.235018 1.168092 1.630294 16 1 0 -0.116884 -0.371997 2.481634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397313 0.000000 3 C 2.447807 1.389638 0.000000 4 C 1.990523 2.665688 3.121377 0.000000 5 C 2.662863 2.857834 2.630242 1.400818 0.000000 6 C 3.142356 2.658411 1.970871 2.404607 1.393612 7 H 1.078422 2.083441 3.367581 2.529382 3.537909 8 H 2.116019 1.076167 2.112009 3.243710 3.613358 9 H 3.154337 3.504490 3.116054 2.136404 1.075177 10 H 3.438206 2.801974 2.399240 2.657708 2.112121 11 H 4.039666 3.430642 2.368324 3.397955 2.167375 12 H 1.074469 2.143382 2.796155 2.370429 2.790691 13 H 3.392499 2.110802 1.077771 4.021904 3.468785 14 H 2.785049 2.135645 1.074831 3.448205 2.729482 15 H 2.412375 2.820287 3.437276 1.075792 2.119772 16 H 2.435970 3.475802 4.030726 1.076656 2.146810 6 7 8 9 10 6 C 0.000000 7 H 4.046954 0.000000 8 H 3.228132 2.345138 0.000000 9 H 2.130559 4.085559 4.411203 0.000000 10 H 1.075154 4.148579 3.007263 3.052168 0.000000 11 H 1.076382 5.009231 4.018555 2.504653 1.788951 12 H 3.499253 1.801397 3.048313 2.897355 4.060205 13 H 2.449192 4.192965 2.388910 4.002819 2.597697 14 H 2.342499 3.807964 3.047039 2.823009 3.105859 15 H 2.664364 2.654829 3.035902 3.057694 2.463823 16 H 3.380699 2.740071 4.080733 2.475890 3.705405 11 12 13 14 15 11 H 0.000000 12 H 4.246038 0.000000 13 H 2.566480 3.833187 0.000000 14 H 2.456672 2.709730 1.796032 0.000000 15 H 3.722630 3.122888 4.151763 4.032614 0.000000 16 H 4.295869 2.515767 4.999553 4.195414 1.794572 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 1.164612 1.038304 -0.235751 2 6 0 1.383955 -0.257113 0.239926 3 6 0 0.702382 -1.365433 -0.248110 4 6 0 -0.736987 1.357554 0.258395 5 6 0 -1.376445 0.245029 -0.303451 6 6 0 -1.165912 -1.008468 0.268017 7 1 0 1.754632 1.792994 0.259540 8 1 0 1.852858 -0.351316 1.203975 9 1 0 -1.701022 0.298691 -1.327060 10 1 0 -1.069497 -1.048079 1.338106 11 1 0 -1.601247 -1.904436 -0.139811 12 1 0 1.050535 1.205498 -1.290984 13 1 0 0.906386 -2.313110 0.222932 14 1 0 0.514507 -1.450659 -1.302957 15 1 0 -0.639293 1.377880 1.329549 16 1 0 -0.897488 2.333305 -0.167444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632173 4.1138581 2.4877716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1498266911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994250 -0.001549 -0.005636 0.106920 Ang= -12.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616221942 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 -0.003853950 0.002829615 -0.011100795 2 6 -0.001048910 0.001861252 0.000608899 3 6 -0.005913864 -0.001168883 -0.003691285 4 6 0.005591207 -0.001115452 -0.001186599 5 6 -0.001563342 0.002483919 0.001447753 6 6 0.000228283 0.002457289 0.001596020 7 1 0.003766434 -0.002461238 0.007928156 8 1 0.001594964 0.000722247 0.001021940 9 1 0.000733459 -0.000080753 0.000801665 10 1 -0.001938779 0.000560612 -0.001951982 11 1 0.001703615 -0.003653189 0.005087182 12 1 0.002005029 -0.000085569 0.000214515 13 1 0.001795066 -0.000736467 0.000377661 14 1 -0.000211617 0.000119021 0.001143119 15 1 -0.002692931 -0.000116119 -0.000859897 16 1 -0.000194665 -0.001616287 -0.001436352 ------------------------------------------------------------------- Cartesian Forces: Max 0.011100795 RMS 0.002939393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146573 RMS 0.001513612 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15262 -0.00338 0.01652 0.02024 0.02053 Eigenvalues --- 0.02184 0.02367 0.02748 0.03075 0.03138 Eigenvalues --- 0.03663 0.04110 0.06172 0.06406 0.06930 Eigenvalues --- 0.08563 0.09158 0.09537 0.10732 0.11606 Eigenvalues --- 0.11924 0.12515 0.13684 0.14898 0.15556 Eigenvalues --- 0.15843 0.21600 0.26934 0.36030 0.36032 Eigenvalues --- 0.36045 0.36059 0.36060 0.36064 0.36075 Eigenvalues --- 0.36178 0.36369 0.36392 0.42617 0.43480 Eigenvalues --- 0.45309 0.492701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D3 D40 D42 A1 1 0.23611 0.22336 0.22183 0.21759 0.21296 D4 D14 D18 A10 D22 1 0.19560 -0.19277 -0.19043 -0.18812 0.17977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03064 0.12520 0.00622 -0.15262 2 R2 -0.66102 0.01710 -0.00771 -0.00338 3 R3 0.00172 0.00159 -0.00072 0.01652 4 R4 0.00142 0.00365 -0.00060 0.02024 5 R5 -0.03061 -0.15427 -0.00028 0.02053 6 R6 0.00000 -0.00147 -0.00029 0.02184 7 R7 0.65848 0.08191 -0.00054 0.02367 8 R8 -0.00173 -0.00231 0.00164 0.02748 9 R9 -0.00144 -0.00870 -0.00136 0.03075 10 R10 -0.03498 0.12085 0.00025 0.03138 11 R11 -0.00144 0.00127 0.00020 0.03663 12 R12 -0.00173 0.00256 0.00054 0.04110 13 R13 0.03507 -0.15556 -0.00274 0.06172 14 R14 0.00000 -0.00086 0.00279 0.06406 15 R15 0.00142 -0.00948 -0.00084 0.06930 16 R16 0.00172 -0.00148 -0.00076 0.08563 17 A1 0.06937 0.21296 -0.00177 0.09158 18 A2 -0.00467 -0.12619 -0.00258 0.09537 19 A3 -0.01935 -0.04623 0.00112 0.10732 20 A4 -0.00848 0.02046 0.00108 0.11606 21 A5 0.00892 0.00261 0.00039 0.11924 22 A6 -0.01561 -0.00660 -0.00040 0.12515 23 A7 0.00116 -0.01688 -0.00163 0.13684 24 A8 0.00849 0.01401 -0.00054 0.14898 25 A9 -0.00973 0.01040 -0.00056 0.15556 26 A10 -0.07107 -0.18812 -0.00132 0.15843 27 A11 0.00207 0.08719 0.00434 0.21600 28 A12 0.01825 0.03562 -0.00096 0.26934 29 A13 0.01193 0.04107 -0.00009 0.36030 30 A14 -0.00699 -0.09442 -0.00045 0.36032 31 A15 0.01580 0.04216 -0.00034 0.36045 32 A16 -0.07368 0.23611 -0.00018 0.36059 33 A17 -0.01247 0.02804 -0.00005 0.36060 34 A18 0.01776 -0.00916 -0.00069 0.36064 35 A19 0.01341 -0.01977 -0.00024 0.36075 36 A20 0.00779 -0.15885 0.00040 0.36178 37 A21 0.01532 0.00365 0.00004 0.36369 38 A22 -0.00093 -0.00169 0.00026 0.36392 39 A23 -0.00885 0.00176 -0.00218 0.42617 40 A24 0.00952 0.01500 -0.00424 0.43480 41 A25 0.07428 -0.14203 -0.00361 0.45309 42 A26 0.01086 -0.12558 0.00250 0.49270 43 A27 -0.02043 0.05240 0.000001000.00000 44 A28 -0.01321 0.04670 0.000001000.00000 45 A29 -0.00354 0.08117 0.000001000.00000 46 A30 -0.01598 0.02338 0.000001000.00000 47 D1 0.05840 0.14984 0.000001000.00000 48 D2 0.06046 0.12208 0.000001000.00000 49 D3 0.04723 0.22336 0.000001000.00000 50 D4 0.04928 0.19560 0.000001000.00000 51 D5 -0.01291 -0.02600 0.000001000.00000 52 D6 -0.01085 -0.05376 0.000001000.00000 53 D7 0.00227 0.06406 0.000001000.00000 54 D8 0.04072 -0.10479 0.000001000.00000 55 D9 0.08921 0.01531 0.000001000.00000 56 D10 -0.08599 0.02308 0.000001000.00000 57 D11 -0.04754 -0.14576 0.000001000.00000 58 D12 0.00095 -0.02566 0.000001000.00000 59 D13 -0.03666 -0.02392 0.000001000.00000 60 D14 0.00180 -0.19277 0.000001000.00000 61 D15 0.05028 -0.07267 0.000001000.00000 62 D16 0.05804 0.08869 0.000001000.00000 63 D17 0.05145 0.08968 0.000001000.00000 64 D18 -0.01201 -0.19043 0.000001000.00000 65 D19 0.05929 0.11715 0.000001000.00000 66 D20 0.05270 0.11814 0.000001000.00000 67 D21 -0.01076 -0.16197 0.000001000.00000 68 D22 0.00211 0.17977 0.000001000.00000 69 D23 0.04017 0.09376 0.000001000.00000 70 D24 0.08942 0.15529 0.000001000.00000 71 D25 -0.08692 0.07732 0.000001000.00000 72 D26 -0.04886 -0.00868 0.000001000.00000 73 D27 0.00040 0.05285 0.000001000.00000 74 D28 -0.03683 0.04417 0.000001000.00000 75 D29 0.00124 -0.04183 0.000001000.00000 76 D30 0.05049 0.01970 0.000001000.00000 77 D31 -0.06395 0.09788 0.000001000.00000 78 D32 -0.06534 0.05258 0.000001000.00000 79 D33 0.00836 -0.10061 0.000001000.00000 80 D34 0.00696 -0.14591 0.000001000.00000 81 D35 -0.05543 0.17547 0.000001000.00000 82 D36 -0.05683 0.13016 0.000001000.00000 83 D37 -0.06083 0.17948 0.000001000.00000 84 D38 0.01031 -0.11330 0.000001000.00000 85 D39 -0.05602 0.17524 0.000001000.00000 86 D40 -0.06355 0.22183 0.000001000.00000 87 D41 0.00758 -0.07094 0.000001000.00000 88 D42 -0.05874 0.21759 0.000001000.00000 RFO step: Lambda0=2.534189407D-04 Lambda=-9.88244997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06877035 RMS(Int)= 0.04552775 Iteration 2 RMS(Cart)= 0.03445750 RMS(Int)= 0.00628976 Iteration 3 RMS(Cart)= 0.00483914 RMS(Int)= 0.00308193 Iteration 4 RMS(Cart)= 0.00003975 RMS(Int)= 0.00308168 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00308168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64054 -0.00141 0.00000 -0.03344 -0.03386 2.60668 R2 5.93819 -0.00030 0.00000 -0.00198 -0.00081 5.93738 R3 2.03792 -0.00021 0.00000 -0.00845 -0.00845 2.02948 R4 2.03045 -0.00010 0.00000 -0.00164 -0.00164 2.02881 R5 2.62604 -0.00064 0.00000 0.00368 0.00337 2.62940 R6 2.03366 0.00014 0.00000 0.00119 0.00119 2.03485 R7 5.89855 0.00164 0.00000 0.09066 0.09009 5.98864 R8 2.03669 -0.00025 0.00000 -0.00454 -0.00454 2.03216 R9 2.03114 -0.00023 0.00000 -0.00041 -0.00041 2.03073 R10 2.64716 -0.00475 0.00000 -0.06129 -0.06154 2.58562 R11 2.03295 -0.00031 0.00000 -0.00437 -0.00437 2.02858 R12 2.03458 -0.00047 0.00000 -0.00545 -0.00545 2.02913 R13 2.63355 -0.00252 0.00000 -0.01847 -0.01886 2.61469 R14 2.03179 0.00023 0.00000 0.00343 0.00343 2.03522 R15 2.03175 0.00039 0.00000 0.00175 0.00175 2.03350 R16 2.03407 -0.00064 0.00000 -0.00319 -0.00319 2.03088 A1 0.99797 0.00392 0.00000 0.03964 0.04111 1.03908 A2 1.98947 -0.00158 0.00000 0.11696 0.11921 2.10868 A3 2.08892 0.00057 0.00000 -0.00518 -0.00895 2.07998 A4 2.47828 -0.00192 0.00000 -0.01142 -0.02600 2.45228 A5 1.75184 -0.00085 0.00000 -0.11025 -0.11700 1.63484 A6 1.98258 0.00123 0.00000 0.01959 0.00169 1.98427 A7 2.14463 -0.00037 0.00000 -0.05500 -0.05793 2.08670 A8 2.04261 -0.00015 0.00000 0.02611 0.02657 2.06919 A9 2.04710 0.00044 0.00000 0.02213 0.02417 2.07127 A10 1.01622 -0.00105 0.00000 0.00341 0.00308 1.01930 A11 2.04312 0.00047 0.00000 0.01056 0.01284 2.05596 A12 2.08706 0.00017 0.00000 -0.02598 -0.02762 2.05945 A13 2.47096 0.00024 0.00000 -0.05695 -0.05521 2.41575 A14 1.71916 -0.00046 0.00000 0.04811 0.04757 1.76674 A15 1.97392 0.00021 0.00000 0.00466 0.00436 1.97827 A16 0.99153 0.00444 0.00000 0.04658 0.04661 1.03814 A17 1.70740 -0.00110 0.00000 -0.07905 -0.08104 1.62636 A18 2.49008 -0.00189 0.00000 -0.01327 -0.01556 2.47452 A19 2.04408 0.00064 0.00000 0.02813 0.02923 2.07331 A20 2.08642 -0.00287 0.00000 0.00631 0.00619 2.09261 A21 1.97168 0.00173 0.00000 0.02818 0.02299 1.99466 A22 2.07250 -0.00080 0.00000 -0.00350 -0.00213 2.07037 A23 2.07147 -0.00004 0.00000 0.00530 0.00419 2.07566 A24 2.07247 0.00093 0.00000 0.00904 0.00838 2.08084 A25 1.00088 -0.00022 0.00000 0.02629 0.02848 1.02936 A26 1.68811 -0.00151 0.00000 0.05134 0.04949 1.73760 A27 2.46768 0.00155 0.00000 -0.02114 -0.02270 2.44498 A28 2.04296 -0.00002 0.00000 0.01633 0.01364 2.05661 A29 2.13203 -0.00062 0.00000 -0.09776 -0.10038 2.03165 A30 1.96352 0.00061 0.00000 0.03067 0.02900 1.99252 D1 0.71545 0.00195 0.00000 0.03657 0.03558 0.75103 D2 -2.08606 0.00212 0.00000 0.05410 0.05329 -2.03277 D3 3.11824 0.00022 0.00000 -0.03379 -0.03272 3.08551 D4 0.31673 0.00040 0.00000 -0.01625 -0.01502 0.30171 D5 -0.73400 0.00096 0.00000 0.15660 0.16006 -0.57394 D6 2.74767 0.00113 0.00000 0.17414 0.17777 2.92544 D7 -3.05229 0.00039 0.00000 -0.14561 -0.14650 3.08439 D8 1.17261 -0.00063 0.00000 -0.12583 -0.12720 1.04541 D9 -1.26936 -0.00149 0.00000 -0.26853 -0.26864 -1.53800 D10 1.69979 -0.00327 0.00000 -0.41202 -0.40886 1.29092 D11 -0.35849 -0.00429 0.00000 -0.39224 -0.38957 -0.74806 D12 -2.80047 -0.00515 0.00000 -0.53495 -0.53100 2.95172 D13 -0.97963 0.00104 0.00000 -0.08753 -0.09096 -1.07060 D14 -3.03791 0.00002 0.00000 -0.06775 -0.07167 -3.10958 D15 0.80330 -0.00084 0.00000 -0.21046 -0.21311 0.59019 D16 -0.71300 0.00074 0.00000 -0.08709 -0.08441 -0.79740 D17 -3.08529 0.00072 0.00000 -0.01638 -0.01494 -3.10023 D18 0.70556 -0.00072 0.00000 -0.00115 -0.00040 0.70516 D19 2.08770 0.00045 0.00000 -0.10400 -0.10172 1.98598 D20 -0.28459 0.00044 0.00000 -0.03329 -0.03226 -0.31685 D21 -2.77693 -0.00100 0.00000 -0.01806 -0.01772 -2.79465 D22 3.07616 0.00154 0.00000 -0.00735 -0.00862 3.06754 D23 -1.15837 0.00223 0.00000 0.07070 0.06879 -1.08958 D24 1.39124 0.00001 0.00000 -0.08297 -0.08225 1.30899 D25 -1.55585 0.00093 0.00000 0.04425 0.04310 -1.51276 D26 0.49280 0.00162 0.00000 0.12230 0.12050 0.61331 D27 3.04241 -0.00060 0.00000 -0.03137 -0.03053 3.01187 D28 0.98806 0.00086 0.00000 0.05438 0.05331 1.04137 D29 3.03672 0.00155 0.00000 0.13243 0.13072 -3.11575 D30 -0.69686 -0.00067 0.00000 -0.02124 -0.02032 -0.71718 D31 0.77436 0.00096 0.00000 -0.02923 -0.02952 0.74484 D32 -1.97841 0.00050 0.00000 -0.06143 -0.06168 -2.04009 D33 -0.64368 0.00016 0.00000 0.06916 0.07083 -0.57284 D34 2.88674 -0.00029 0.00000 0.03696 0.03867 2.92541 D35 -3.13214 0.00031 0.00000 -0.04105 -0.04158 3.10946 D36 0.39827 -0.00015 0.00000 -0.07324 -0.07374 0.32453 D37 -0.76587 0.00174 0.00000 -0.03669 -0.03572 -0.80159 D38 0.63290 -0.00041 0.00000 0.03682 0.03769 0.67060 D39 -3.10280 -0.00027 0.00000 -0.04553 -0.04596 3.13442 D40 1.98667 0.00198 0.00000 -0.00532 -0.00441 1.98226 D41 -2.89774 -0.00017 0.00000 0.06819 0.06900 -2.82874 D42 -0.35026 -0.00003 0.00000 -0.01416 -0.01465 -0.36491 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.291725 0.001800 NO RMS Displacement 0.091728 0.001200 NO Predicted change in Energy=-9.456987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517137 -0.117655 0.419060 2 6 0 -1.153912 0.510414 -0.754110 3 6 0 -0.197233 -0.074343 -1.578045 4 6 0 0.217852 0.139248 1.556436 5 6 0 1.131962 -0.516402 0.777563 6 6 0 1.503646 0.051118 -0.428344 7 1 0 -2.215108 0.340008 1.094898 8 1 0 -1.347557 1.564863 -0.854755 9 1 0 1.287591 -1.570749 0.932640 10 1 0 1.619159 1.120317 -0.466057 11 1 0 2.228637 -0.490393 -1.008105 12 1 0 -1.517170 -1.190474 0.460039 13 1 0 0.093043 0.458340 -2.465971 14 1 0 -0.230704 -1.139985 -1.712520 15 1 0 0.204373 1.212587 1.545350 16 1 0 -0.107408 -0.296962 2.482130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379395 0.000000 3 C 2.394254 1.391419 0.000000 4 C 2.090410 2.712587 3.169053 0.000000 5 C 2.702823 2.936937 2.740632 1.368254 0.000000 6 C 3.141928 2.716559 2.056828 2.366514 1.383633 7 H 1.073953 2.138692 3.374631 2.484476 3.469441 8 H 2.117127 1.076796 2.129177 3.208851 3.625485 9 H 3.200273 3.624542 3.278334 2.111292 1.076994 10 H 3.486023 2.853924 2.441928 2.648893 2.112534 11 H 4.025737 3.536632 2.526415 3.319123 2.095705 12 H 1.073602 2.121117 2.672409 2.445517 2.751926 13 H 3.353782 2.118508 1.075371 4.036974 3.542596 14 H 2.691412 2.120066 1.074614 3.538886 2.906239 15 H 2.449831 2.761431 3.401922 1.073480 2.106969 16 H 2.505144 3.495751 4.067266 1.073770 2.118901 6 7 8 9 10 6 C 0.000000 7 H 4.029002 0.000000 8 H 3.256165 2.460500 0.000000 9 H 2.128242 3.993272 4.468876 0.000000 10 H 1.076082 4.212727 3.024915 3.050923 0.000000 11 H 1.074694 4.985886 4.127561 2.412308 1.805455 12 H 3.384687 1.797926 3.057668 2.869607 4.004244 13 H 2.511484 4.245156 2.428114 4.134574 2.601326 14 H 2.464915 3.742971 3.049479 3.080202 3.175630 15 H 2.632980 2.611167 2.879772 3.048890 2.460871 16 H 3.344774 2.602412 4.017358 2.443251 3.698854 11 12 13 14 15 11 H 0.000000 12 H 4.083703 0.000000 13 H 2.754311 3.724635 0.000000 14 H 2.639418 2.525382 1.796425 0.000000 15 H 3.676671 3.149018 4.083133 4.041980 0.000000 16 H 4.204314 2.621955 5.009427 4.280301 1.803747 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 0.923883 1.244696 -0.289702 2 6 0 1.436332 0.101946 0.288440 3 6 0 1.083843 -1.143268 -0.222678 4 6 0 -1.080270 1.114288 0.290106 5 6 0 -1.437226 -0.070752 -0.293315 6 6 0 -0.921352 -1.245948 0.223630 7 1 0 1.141306 2.213459 0.119690 8 1 0 1.813509 0.159212 1.295390 9 1 0 -1.816956 -0.061679 -1.301104 10 1 0 -0.822740 -1.324126 1.292328 11 1 0 -1.230481 -2.155925 -0.257357 12 1 0 0.731872 1.255937 -1.345934 13 1 0 1.468557 -2.016265 0.273603 14 1 0 1.023989 -1.251873 -1.290113 15 1 0 -0.895386 1.135057 1.347341 16 1 0 -1.444924 2.040425 -0.112734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6809994 3.8649134 2.4402634 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 230.9967848489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992501 0.001253 0.003962 -0.122167 Ang= 14.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724579. 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) = -231.616934628 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 -0.005044053 0.000586141 0.000288098 2 6 0.000912595 0.001123071 0.009761228 3 6 0.008847392 -0.000384367 -0.001499207 4 6 -0.003452946 0.002047833 0.012860189 5 6 -0.007539264 -0.005398082 0.000553653 6 6 0.004754577 0.000337405 -0.015433529 7 1 -0.001326288 0.001856375 -0.000897093 8 1 0.000454877 -0.000793204 0.000195513 9 1 0.000718159 0.001336083 -0.000306358 10 1 -0.001716119 -0.001082767 -0.002583936 11 1 -0.000747594 0.001931270 -0.006290135 12 1 0.001515663 -0.000088891 0.000489849 13 1 0.002553832 -0.000234973 -0.000434543 14 1 0.003955761 -0.000774672 0.002533085 15 1 -0.002216308 -0.000012579 -0.000300667 16 1 -0.001670282 -0.000448643 0.001063856 ------------------------------------------------------------------- Cartesian Forces: Max 0.015433529 RMS 0.004177435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020654844 RMS 0.004918198 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 17 18 19 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 --- -0.17750 0.00582 0.00944 0.02059 0.02134 Eigenvalues --- 0.02387 0.02530 0.02833 0.02969 0.03127 Eigenvalues --- 0.03652 0.03861 0.04928 0.06512 0.06843 Eigenvalues --- 0.08024 0.08907 0.09658 0.10636 0.11247 Eigenvalues --- 0.11757 0.12500 0.13727 0.15024 0.15366 Eigenvalues --- 0.15883 0.23582 0.27519 0.36031 0.36032 Eigenvalues --- 0.36046 0.36058 0.36059 0.36071 0.36081 Eigenvalues --- 0.36179 0.36369 0.36400 0.42620 0.43815 Eigenvalues --- 0.46679 0.501121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 A16 D4 D42 A1 1 0.26250 0.23754 0.23698 0.23132 0.21276 D35 D39 D40 D14 A10 1 0.19717 0.19295 0.19148 -0.18964 -0.18388 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03326 0.13319 -0.01758 -0.17750 2 R2 -0.65537 0.02940 0.00132 0.00582 3 R3 0.00174 0.00239 0.00226 0.00944 4 R4 0.00145 0.00452 0.00005 0.02059 5 R5 -0.03073 -0.15727 -0.00032 0.02134 6 R6 0.00000 -0.00065 0.00006 0.02387 7 R7 0.65825 0.03294 -0.00103 0.02530 8 R8 -0.00171 -0.00233 -0.00150 0.02833 9 R9 -0.00142 -0.00867 0.00013 0.02969 10 R10 -0.03332 0.12146 0.00102 0.03127 11 R11 -0.00141 0.00327 0.00241 0.03652 12 R12 -0.00171 0.00172 0.00030 0.03861 13 R13 0.03100 -0.16644 0.00062 0.04928 14 R14 0.00000 -0.00025 -0.00232 0.06512 15 R15 0.00144 -0.00855 0.00160 0.06843 16 R16 0.00173 -0.00351 0.00109 0.08024 17 A1 0.07608 0.21276 0.00075 0.08907 18 A2 -0.00120 -0.12835 0.00090 0.09658 19 A3 -0.01218 -0.03211 -0.00163 0.10636 20 A4 -0.02182 0.03432 -0.00063 0.11247 21 A5 0.00722 0.00025 -0.00003 0.11757 22 A6 -0.01584 0.01751 -0.00021 0.12500 23 A7 -0.00180 -0.01152 -0.00032 0.13727 24 A8 0.00929 0.00188 0.00030 0.15024 25 A9 -0.00718 0.01681 0.00086 0.15366 26 A10 -0.07553 -0.18388 -0.00344 0.15883 27 A11 0.00169 0.09010 0.01191 0.23582 28 A12 0.01975 0.05014 0.01893 0.27519 29 A13 0.01808 0.03586 0.00040 0.36031 30 A14 -0.01269 -0.10186 -0.00047 0.36032 31 A15 0.01623 0.03890 0.00077 0.36046 32 A16 -0.07524 0.23754 0.00003 0.36058 33 A17 -0.00787 0.01495 0.00038 0.36059 34 A18 0.02040 0.01109 0.00051 0.36071 35 A19 0.01223 -0.00857 0.00211 0.36081 36 A20 0.00297 -0.15673 -0.00143 0.36179 37 A21 0.01566 0.01343 -0.00019 0.36369 38 A22 0.00181 -0.00666 -0.00158 0.36400 39 A23 -0.00906 -0.00040 0.00543 0.42620 40 A24 0.00734 0.01965 0.01013 0.43815 41 A25 0.07551 -0.15933 0.02000 0.46679 42 A26 0.01310 -0.09363 0.02707 0.50112 43 A27 -0.01749 0.01338 0.000001000.00000 44 A28 -0.01788 0.05903 0.000001000.00000 45 A29 -0.00510 0.10904 0.000001000.00000 46 A30 -0.01599 0.02750 0.000001000.00000 47 D1 0.06383 0.13457 0.000001000.00000 48 D2 0.06433 0.10905 0.000001000.00000 49 D3 0.05815 0.26250 0.000001000.00000 50 D4 0.05865 0.23698 0.000001000.00000 51 D5 -0.01016 -0.04361 0.000001000.00000 52 D6 -0.00965 -0.06913 0.000001000.00000 53 D7 0.00276 0.05361 0.000001000.00000 54 D8 0.04015 -0.08913 0.000001000.00000 55 D9 0.08962 0.04271 0.000001000.00000 56 D10 -0.08700 0.03469 0.000001000.00000 57 D11 -0.04961 -0.10805 0.000001000.00000 58 D12 -0.00013 0.02379 0.000001000.00000 59 D13 -0.03868 -0.04690 0.000001000.00000 60 D14 -0.00129 -0.18964 0.000001000.00000 61 D15 0.04819 -0.05779 0.000001000.00000 62 D16 0.06175 0.10366 0.000001000.00000 63 D17 0.05271 0.12171 0.000001000.00000 64 D18 -0.01117 -0.16797 0.000001000.00000 65 D19 0.06460 0.12615 0.000001000.00000 66 D20 0.05557 0.14420 0.000001000.00000 67 D21 -0.00831 -0.14548 0.000001000.00000 68 D22 -0.00389 0.12402 0.000001000.00000 69 D23 0.03855 0.03256 0.000001000.00000 70 D24 0.08734 0.10707 0.000001000.00000 71 D25 -0.08942 0.05536 0.000001000.00000 72 D26 -0.04698 -0.03610 0.000001000.00000 73 D27 0.00180 0.03841 0.000001000.00000 74 D28 -0.04065 -0.00962 0.000001000.00000 75 D29 0.00179 -0.10107 0.000001000.00000 76 D30 0.05058 -0.02657 0.000001000.00000 77 D31 -0.06284 0.09155 0.000001000.00000 78 D32 -0.06466 0.04912 0.000001000.00000 79 D33 0.01127 -0.10637 0.000001000.00000 80 D34 0.00945 -0.14880 0.000001000.00000 81 D35 -0.05609 0.19717 0.000001000.00000 82 D36 -0.05791 0.15474 0.000001000.00000 83 D37 -0.06470 0.15310 0.000001000.00000 84 D38 0.00872 -0.10211 0.000001000.00000 85 D39 -0.05397 0.19295 0.000001000.00000 86 D40 -0.06629 0.19148 0.000001000.00000 87 D41 0.00714 -0.06373 0.000001000.00000 88 D42 -0.05556 0.23132 0.000001000.00000 RFO step: Lambda0=1.725282285D-03 Lambda=-5.50537450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349099 RMS(Int)= 0.00067610 Iteration 2 RMS(Cart)= 0.00056626 RMS(Int)= 0.00039136 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00039136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60668 -0.00144 0.00000 0.02096 0.02067 2.62734 R2 5.93738 -0.00444 0.00000 0.01387 0.01414 5.95152 R3 2.02948 0.00109 0.00000 0.00390 0.00390 2.03338 R4 2.02881 0.00011 0.00000 0.00106 0.00106 2.02988 R5 2.62940 0.01059 0.00000 -0.00267 -0.00283 2.62657 R6 2.03485 -0.00088 0.00000 -0.00195 -0.00195 2.03290 R7 5.98864 -0.00722 0.00000 -0.04968 -0.04954 5.93910 R8 2.03216 0.00093 0.00000 0.00220 0.00220 2.03436 R9 2.03073 0.00033 0.00000 -0.00030 -0.00030 2.03043 R10 2.58562 0.01322 0.00000 0.04429 0.04414 2.62976 R11 2.02858 0.00002 0.00000 0.00146 0.00146 2.03004 R12 2.02913 0.00161 0.00000 0.00433 0.00433 2.03346 R13 2.61469 0.02065 0.00000 0.01293 0.01263 2.62732 R14 2.03522 -0.00125 0.00000 -0.00292 -0.00292 2.03230 R15 2.03350 -0.00117 0.00000 -0.00319 -0.00319 2.03031 R16 2.03088 0.00192 0.00000 0.00335 0.00335 2.03422 A1 1.03908 -0.01477 0.00000 -0.01878 -0.01849 1.02059 A2 2.10868 0.00825 0.00000 -0.02233 -0.02172 2.08695 A3 2.07998 -0.00208 0.00000 -0.00863 -0.00889 2.07109 A4 2.45228 0.00673 0.00000 0.02239 0.02115 2.47344 A5 1.63484 0.00032 0.00000 0.03149 0.03073 1.66557 A6 1.98427 -0.00277 0.00000 0.00177 -0.00032 1.98396 A7 2.08670 0.00377 0.00000 0.01907 0.01851 2.10521 A8 2.06919 -0.00090 0.00000 -0.00882 -0.00867 2.06052 A9 2.07127 -0.00330 0.00000 -0.00899 -0.00863 2.06263 A10 1.01930 -0.00146 0.00000 -0.01278 -0.01280 1.00649 A11 2.05596 0.00027 0.00000 0.01186 0.01198 2.06794 A12 2.05945 0.00177 0.00000 0.00829 0.00770 2.06715 A13 2.41575 -0.00055 0.00000 0.01587 0.01607 2.43182 A14 1.76674 -0.00057 0.00000 -0.02625 -0.02620 1.74053 A15 1.97827 0.00031 0.00000 0.00183 0.00161 1.97988 A16 1.03814 -0.01670 0.00000 -0.01664 -0.01662 1.02152 A17 1.62636 0.00200 0.00000 0.02203 0.02172 1.64807 A18 2.47452 0.00514 0.00000 0.01398 0.01379 2.48831 A19 2.07331 -0.00204 0.00000 -0.00677 -0.00669 2.06662 A20 2.09261 0.01064 0.00000 -0.00061 -0.00044 2.09217 A21 1.99466 -0.00399 0.00000 -0.00910 -0.00971 1.98495 A22 2.07037 0.00776 0.00000 0.02796 0.02774 2.09810 A23 2.07566 -0.00242 0.00000 -0.01220 -0.01209 2.06357 A24 2.08084 -0.00535 0.00000 -0.01681 -0.01670 2.06414 A25 1.02936 -0.00328 0.00000 -0.02493 -0.02484 1.00452 A26 1.73760 0.00104 0.00000 -0.02350 -0.02337 1.71423 A27 2.44498 -0.00069 0.00000 0.01131 0.01132 2.45630 A28 2.05661 0.00107 0.00000 0.00496 0.00397 2.06058 A29 2.03165 0.00297 0.00000 0.04033 0.04000 2.07166 A30 1.99252 -0.00131 0.00000 -0.00741 -0.00819 1.98433 D1 0.75103 -0.00746 0.00000 -0.01660 -0.01656 0.73447 D2 -2.03277 -0.00546 0.00000 -0.01856 -0.01843 -2.05121 D3 3.08551 -0.00534 0.00000 0.01052 0.01029 3.09580 D4 0.30171 -0.00334 0.00000 0.00857 0.00841 0.31012 D5 -0.57394 0.00124 0.00000 -0.05251 -0.05203 -0.62598 D6 2.92544 0.00324 0.00000 -0.05447 -0.05391 2.87153 D7 3.08439 -0.00197 0.00000 0.02223 0.02222 3.10661 D8 1.04541 -0.00298 0.00000 -0.00031 -0.00049 1.04492 D9 -1.53800 -0.00052 0.00000 0.05401 0.05386 -1.48414 D10 1.29092 0.00340 0.00000 0.08630 0.08685 1.37778 D11 -0.74806 0.00238 0.00000 0.06377 0.06414 -0.68392 D12 2.95172 0.00484 0.00000 0.11809 0.11849 3.07021 D13 -1.07060 -0.00035 0.00000 -0.00319 -0.00352 -1.07412 D14 -3.10958 -0.00137 0.00000 -0.02572 -0.02624 -3.13582 D15 0.59019 0.00109 0.00000 0.02859 0.02812 0.61831 D16 -0.79740 0.00027 0.00000 0.03046 0.03093 -0.76647 D17 -3.10023 0.00125 0.00000 0.01784 0.01809 -3.08214 D18 0.70516 -0.00246 0.00000 -0.01662 -0.01653 0.68863 D19 1.98598 -0.00124 0.00000 0.03246 0.03281 2.01879 D20 -0.31685 -0.00026 0.00000 0.01984 0.01997 -0.29688 D21 -2.79465 -0.00397 0.00000 -0.01462 -0.01465 -2.80930 D22 3.06754 0.00006 0.00000 0.02563 0.02556 3.09310 D23 -1.08958 0.00131 0.00000 0.00798 0.00790 -1.08168 D24 1.30899 0.00400 0.00000 0.05131 0.05154 1.36052 D25 -1.51276 -0.00080 0.00000 0.02340 0.02322 -1.48954 D26 0.61331 0.00045 0.00000 0.00575 0.00557 0.61887 D27 3.01187 0.00314 0.00000 0.04908 0.04920 3.06107 D28 1.04137 -0.00247 0.00000 -0.00058 -0.00082 1.04055 D29 -3.11575 -0.00122 0.00000 -0.01822 -0.01848 -3.13423 D30 -0.71718 0.00147 0.00000 0.02510 0.02516 -0.69203 D31 0.74484 -0.00537 0.00000 -0.00459 -0.00479 0.74005 D32 -2.04009 -0.00427 0.00000 0.00206 0.00195 -2.03814 D33 -0.57284 0.00239 0.00000 -0.02780 -0.02769 -0.60053 D34 2.92541 0.00350 0.00000 -0.02114 -0.02095 2.90447 D35 3.10946 -0.00571 0.00000 0.00842 0.00824 3.11771 D36 0.32453 -0.00461 0.00000 0.01507 0.01499 0.33952 D37 -0.80159 -0.00078 0.00000 0.03186 0.03195 -0.76964 D38 0.67060 -0.00205 0.00000 -0.01683 -0.01695 0.65365 D39 3.13442 0.00143 0.00000 0.03557 0.03586 -3.11291 D40 1.98226 -0.00127 0.00000 0.02618 0.02617 2.00843 D41 -2.82874 -0.00254 0.00000 -0.02252 -0.02273 -2.85147 D42 -0.36491 0.00094 0.00000 0.02988 0.03007 -0.33484 Item Value Threshold Converged? Maximum Force 0.020655 0.000450 NO RMS Force 0.004918 0.000300 NO Maximum Displacement 0.107774 0.001800 NO RMS Displacement 0.033554 0.001200 NO Predicted change in Energy=-2.046868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501764 -0.101898 0.455172 2 6 0 -1.133679 0.503103 -0.741284 3 6 0 -0.173390 -0.076943 -1.561812 4 6 0 0.177522 0.122755 1.554980 5 6 0 1.123907 -0.512391 0.756531 6 6 0 1.509551 0.051566 -0.454345 7 1 0 -2.215750 0.382945 1.097797 8 1 0 -1.337885 1.552443 -0.861512 9 1 0 1.290718 -1.564476 0.904436 10 1 0 1.599460 1.120843 -0.508034 11 1 0 2.223504 -0.473775 -1.065136 12 1 0 -1.539933 -1.174455 0.499831 13 1 0 0.125917 0.448342 -2.452555 14 1 0 -0.175777 -1.145299 -1.676110 15 1 0 0.160863 1.196747 1.571667 16 1 0 -0.133232 -0.329573 2.480582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390331 0.000000 3 C 2.415249 1.389919 0.000000 4 C 2.019913 2.671468 3.142835 0.000000 5 C 2.674597 2.893333 2.692082 1.391609 0.000000 6 C 3.149411 2.696829 2.018735 2.411795 1.390319 7 H 1.076019 2.137180 3.384709 2.450401 3.474392 8 H 2.120697 1.075765 2.121643 3.190596 3.597502 9 H 3.184169 3.586221 3.230905 2.123479 1.075447 10 H 3.469935 2.811772 2.384982 2.697056 2.119605 11 H 4.040700 3.511389 2.479771 3.377411 2.128163 12 H 1.074165 2.125938 2.705983 2.397028 2.756858 13 H 3.377423 2.125566 1.076537 4.021071 3.495314 14 H 2.718325 2.123371 1.074455 3.488943 2.829751 15 H 2.386916 2.739841 3.398927 1.074250 2.124395 16 H 2.454995 3.474862 4.050479 1.076061 2.141535 6 7 8 9 10 6 C 0.000000 7 H 4.049300 0.000000 8 H 3.244428 2.444845 0.000000 9 H 2.122679 4.015614 4.443345 0.000000 10 H 1.074392 4.204642 2.989854 3.049808 0.000000 11 H 1.076465 5.011909 4.102501 2.436994 1.800721 12 H 3.422416 1.799941 3.054514 2.885897 4.017458 13 H 2.462665 4.253550 2.427586 4.083821 2.530761 14 H 2.401151 3.767171 3.048258 2.997588 3.106649 15 H 2.689818 2.556387 2.879779 3.057142 2.529917 16 H 3.384937 2.599357 4.020294 2.457000 3.746699 11 12 13 14 15 11 H 0.000000 12 H 4.135642 0.000000 13 H 2.678638 3.758339 0.000000 14 H 2.565304 2.568363 1.798215 0.000000 15 H 3.741372 3.108720 4.093372 4.018278 0.000000 16 H 4.259943 2.572160 5.000815 4.236190 1.800631 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 1.007548 1.174767 -0.277690 2 6 0 1.420147 -0.034292 0.270908 3 6 0 0.942926 -1.239175 -0.231478 4 6 0 -0.933243 1.229917 0.279387 5 6 0 -1.419466 0.050901 -0.277465 6 6 0 -1.020990 -1.179815 0.231988 7 1 0 1.354462 2.098533 0.151405 8 1 0 1.829327 -0.025131 1.265773 9 1 0 -1.812086 0.084920 -1.278104 10 1 0 -0.889630 -1.268378 1.294636 11 1 0 -1.391150 -2.076636 -0.234349 12 1 0 0.836924 1.228464 -1.336857 13 1 0 1.241433 -2.152267 0.254413 14 1 0 0.825376 -1.339528 -1.294758 15 1 0 -0.748189 1.257222 1.337227 16 1 0 -1.228006 2.178982 -0.133286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937091 4.0152146 2.4629029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5433222957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998899 -0.000361 -0.004259 0.046716 Ang= -5.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. 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) = -231.618936991 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000060893 -0.000714296 -0.001860947 2 6 0.000030784 0.001797943 0.003382440 3 6 -0.000337818 -0.002512220 -0.002234694 4 6 0.001922602 -0.000003723 -0.001702186 5 6 -0.004358465 -0.000232839 0.001472932 6 6 0.000270610 0.002566918 0.000881563 7 1 -0.000317061 0.000590608 -0.000984989 8 1 0.000693330 0.000418006 0.000579911 9 1 0.000297582 -0.000221553 0.000468513 10 1 -0.000040998 0.000198809 -0.000958145 11 1 -0.001512759 -0.000104820 -0.001108141 12 1 0.000314202 -0.000157105 0.000493858 13 1 0.000295196 -0.000205583 0.000163251 14 1 0.001880463 -0.000432267 0.001170810 15 1 0.000287797 -0.000005490 0.000825458 16 1 0.000635428 -0.000982387 -0.000589633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358465 RMS 0.001296445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194579 RMS 0.000896543 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 17 18 19 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 --- -0.16202 0.00120 0.01374 0.02062 0.02150 Eigenvalues --- 0.02295 0.02689 0.02717 0.02966 0.03178 Eigenvalues --- 0.03560 0.03751 0.04661 0.06502 0.06842 Eigenvalues --- 0.08312 0.08825 0.09563 0.11280 0.11417 Eigenvalues --- 0.11935 0.12577 0.13893 0.15057 0.15419 Eigenvalues --- 0.15941 0.23578 0.27286 0.36031 0.36032 Eigenvalues --- 0.36048 0.36058 0.36060 0.36070 0.36088 Eigenvalues --- 0.36183 0.36369 0.36414 0.42652 0.43814 Eigenvalues --- 0.46853 0.487551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D42 D4 A16 A1 1 0.25947 0.24119 0.23978 0.23866 0.21856 D39 D35 D40 D14 A10 1 0.20287 0.19516 0.18936 -0.18814 -0.18574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03293 0.13201 -0.00291 -0.16202 2 R2 -0.65922 0.03572 0.00180 0.00120 3 R3 0.00172 0.00244 -0.00004 0.01374 4 R4 0.00143 0.00419 -0.00012 0.02062 5 R5 -0.03150 -0.15419 0.00001 0.02150 6 R6 0.00000 -0.00159 0.00012 0.02295 7 R7 0.65844 0.04647 -0.00040 0.02689 8 R8 -0.00173 -0.00194 -0.00002 0.02717 9 R9 -0.00144 -0.00886 0.00023 0.02966 10 R10 -0.03327 0.12823 -0.00004 0.03178 11 R11 -0.00144 0.00286 -0.00037 0.03560 12 R12 -0.00173 0.00293 -0.00010 0.03751 13 R13 0.03188 -0.15940 -0.00060 0.04661 14 R14 0.00000 -0.00134 0.00073 0.06502 15 R15 0.00143 -0.00963 -0.00069 0.06842 16 R16 0.00172 -0.00184 0.00006 0.08312 17 A1 0.07359 0.21856 0.00052 0.08825 18 A2 -0.00300 -0.12459 -0.00142 0.09563 19 A3 -0.01394 -0.04098 -0.00143 0.11280 20 A4 -0.01720 0.04497 -0.00010 0.11417 21 A5 0.00783 -0.01676 -0.00001 0.11935 22 A6 -0.01570 0.00857 -0.00081 0.12577 23 A7 -0.00070 -0.00844 0.00196 0.13893 24 A8 0.00914 0.00117 -0.00043 0.15057 25 A9 -0.00838 0.01272 0.00058 0.15419 26 A10 -0.07411 -0.18574 -0.00020 0.15941 27 A11 0.00163 0.08860 -0.00417 0.23578 28 A12 0.01752 0.04729 0.00047 0.27286 29 A13 0.01639 0.02929 0.00002 0.36031 30 A14 -0.01008 -0.09644 -0.00016 0.36032 31 A15 0.01594 0.03774 -0.00004 0.36048 32 A16 -0.07310 0.23866 -0.00001 0.36058 33 A17 -0.00821 0.00412 -0.00002 0.36060 34 A18 0.01772 0.01886 -0.00002 0.36070 35 A19 0.01262 -0.01397 -0.00020 0.36088 36 A20 0.00406 -0.15302 0.00050 0.36183 37 A21 0.01568 0.00843 -0.00005 0.36369 38 A22 0.00081 -0.00060 0.00057 0.36414 39 A23 -0.00933 -0.00115 0.00046 0.42652 40 A24 0.00836 0.01439 -0.00081 0.43814 41 A25 0.07316 -0.16133 -0.00150 0.46853 42 A26 0.01028 -0.08562 0.00515 0.48755 43 A27 -0.01624 0.00680 0.000001000.00000 44 A28 -0.01591 0.05245 0.000001000.00000 45 A29 -0.00311 0.10326 0.000001000.00000 46 A30 -0.01588 0.02308 0.000001000.00000 47 D1 0.06046 0.12798 0.000001000.00000 48 D2 0.06192 0.10829 0.000001000.00000 49 D3 0.05467 0.25947 0.000001000.00000 50 D4 0.05614 0.23978 0.000001000.00000 51 D5 -0.01135 -0.03050 0.000001000.00000 52 D6 -0.00988 -0.05019 0.000001000.00000 53 D7 0.00145 0.05113 0.000001000.00000 54 D8 0.04001 -0.09522 0.000001000.00000 55 D9 0.08876 0.03234 0.000001000.00000 56 D10 -0.08799 0.01871 0.000001000.00000 57 D11 -0.04943 -0.12764 0.000001000.00000 58 D12 -0.00068 -0.00008 0.000001000.00000 59 D13 -0.03885 -0.04179 0.000001000.00000 60 D14 -0.00029 -0.18814 0.000001000.00000 61 D15 0.04846 -0.06058 0.000001000.00000 62 D16 0.06065 0.10424 0.000001000.00000 63 D17 0.05312 0.12992 0.000001000.00000 64 D18 -0.01094 -0.17259 0.000001000.00000 65 D19 0.06267 0.12165 0.000001000.00000 66 D20 0.05513 0.14733 0.000001000.00000 67 D21 -0.00893 -0.15518 0.000001000.00000 68 D22 -0.00222 0.11989 0.000001000.00000 69 D23 0.03854 0.03474 0.000001000.00000 70 D24 0.08757 0.09482 0.000001000.00000 71 D25 -0.08845 0.04558 0.000001000.00000 72 D26 -0.04769 -0.03957 0.000001000.00000 73 D27 0.00134 0.02050 0.000001000.00000 74 D28 -0.03958 -0.02224 0.000001000.00000 75 D29 0.00117 -0.10739 0.000001000.00000 76 D30 0.05020 -0.04731 0.000001000.00000 77 D31 -0.06139 0.08344 0.000001000.00000 78 D32 -0.06263 0.04195 0.000001000.00000 79 D33 0.01045 -0.09957 0.000001000.00000 80 D34 0.00921 -0.14105 0.000001000.00000 81 D35 -0.05548 0.19516 0.000001000.00000 82 D36 -0.05672 0.15368 0.000001000.00000 83 D37 -0.06072 0.15104 0.000001000.00000 84 D38 0.01092 -0.10406 0.000001000.00000 85 D39 -0.05303 0.20287 0.000001000.00000 86 D40 -0.06309 0.18936 0.000001000.00000 87 D41 0.00855 -0.06574 0.000001000.00000 88 D42 -0.05540 0.24119 0.000001000.00000 RFO step: Lambda0=5.213558129D-05 Lambda=-1.46062543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07777465 RMS(Int)= 0.01225653 Iteration 2 RMS(Cart)= 0.01149317 RMS(Int)= 0.00119618 Iteration 3 RMS(Cart)= 0.00017585 RMS(Int)= 0.00118306 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00118306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62734 -0.00131 0.00000 0.00682 0.00826 2.63560 R2 5.95152 -0.00195 0.00000 -0.06316 -0.06343 5.88809 R3 2.03338 -0.00011 0.00000 0.00252 0.00252 2.03590 R4 2.02988 0.00017 0.00000 0.00110 0.00110 2.03098 R5 2.62657 0.00319 0.00000 0.00265 0.00337 2.62994 R6 2.03290 0.00021 0.00000 0.00235 0.00235 2.03525 R7 5.93910 -0.00115 0.00000 -0.03565 -0.03729 5.90181 R8 2.03436 -0.00015 0.00000 -0.00018 -0.00018 2.03419 R9 2.03043 0.00030 0.00000 0.00196 0.00196 2.03239 R10 2.62976 -0.00318 0.00000 -0.00882 -0.00806 2.62170 R11 2.03004 0.00000 0.00000 0.00095 0.00095 2.03099 R12 2.03346 -0.00028 0.00000 -0.00171 -0.00171 2.03175 R13 2.62732 0.00238 0.00000 -0.00395 -0.00257 2.62475 R14 2.03230 0.00033 0.00000 0.00290 0.00290 2.03520 R15 2.03031 0.00024 0.00000 0.00292 0.00292 2.03322 R16 2.03422 -0.00032 0.00000 -0.00421 -0.00421 2.03001 A1 1.02059 -0.00212 0.00000 -0.02292 -0.02367 0.99692 A2 2.08695 0.00115 0.00000 -0.07021 -0.07436 2.01260 A3 2.07109 -0.00014 0.00000 0.03870 0.03815 2.10924 A4 2.47344 0.00033 0.00000 -0.05360 -0.05762 2.41582 A5 1.66557 0.00056 0.00000 0.10457 0.10414 1.76972 A6 1.98396 -0.00043 0.00000 0.00354 0.00450 1.98846 A7 2.10521 -0.00002 0.00000 0.01634 0.01803 2.12324 A8 2.06052 0.00014 0.00000 -0.01403 -0.01489 2.04563 A9 2.06263 -0.00003 0.00000 -0.00198 -0.00252 2.06011 A10 1.00649 0.00048 0.00000 0.00317 0.00427 1.01076 A11 2.06794 -0.00063 0.00000 -0.00536 -0.00555 2.06239 A12 2.06715 0.00079 0.00000 0.03501 0.03421 2.10136 A13 2.43182 -0.00047 0.00000 0.05252 0.05260 2.48442 A14 1.74053 -0.00037 0.00000 -0.05979 -0.05897 1.68157 A15 1.97988 0.00036 0.00000 -0.00601 -0.00599 1.97389 A16 1.02152 -0.00222 0.00000 -0.03299 -0.03589 0.98563 A17 1.64807 0.00116 0.00000 0.10541 0.10523 1.75330 A18 2.48831 -0.00005 0.00000 -0.04377 -0.04597 2.44234 A19 2.06662 0.00002 0.00000 -0.00517 -0.00523 2.06140 A20 2.09217 0.00105 0.00000 -0.03872 -0.04065 2.05152 A21 1.98495 -0.00056 0.00000 0.00222 0.00045 1.98539 A22 2.09810 0.00015 0.00000 -0.02941 -0.02745 2.07065 A23 2.06357 -0.00010 0.00000 0.00356 0.00250 2.06607 A24 2.06414 0.00003 0.00000 0.01887 0.01785 2.08199 A25 1.00452 0.00041 0.00000 -0.00283 -0.00104 1.00348 A26 1.71423 0.00073 0.00000 -0.03760 -0.03800 1.67623 A27 2.45630 -0.00141 0.00000 0.04082 0.04054 2.49685 A28 2.06058 0.00108 0.00000 -0.00338 -0.00358 2.05700 A29 2.07166 -0.00068 0.00000 0.01769 0.01619 2.08785 A30 1.98433 0.00012 0.00000 -0.00794 -0.00718 1.97714 D1 0.73447 0.00017 0.00000 0.02717 0.02708 0.76156 D2 -2.05121 -0.00010 0.00000 0.02672 0.02589 -2.02531 D3 3.09580 -0.00017 0.00000 -0.01982 -0.01636 3.07945 D4 0.31012 -0.00044 0.00000 -0.02027 -0.01755 0.29258 D5 -0.62598 0.00077 0.00000 -0.07054 -0.07098 -0.69696 D6 2.87153 0.00050 0.00000 -0.07100 -0.07217 2.79936 D7 3.10661 0.00033 0.00000 0.14231 0.14295 -3.03362 D8 1.04492 -0.00042 0.00000 0.12166 0.12207 1.16699 D9 -1.48414 0.00036 0.00000 0.14826 0.14956 -1.33458 D10 1.37778 0.00106 0.00000 0.26409 0.26242 1.64019 D11 -0.68392 0.00031 0.00000 0.24344 0.24154 -0.44238 D12 3.07021 0.00109 0.00000 0.27005 0.26902 -2.94395 D13 -1.07412 0.00033 0.00000 0.12591 0.12636 -0.94777 D14 -3.13582 -0.00042 0.00000 0.10525 0.10548 -3.03034 D15 0.61831 0.00036 0.00000 0.13186 0.13296 0.75127 D16 -0.76647 -0.00075 0.00000 0.04620 0.04586 -0.72061 D17 -3.08214 -0.00049 0.00000 -0.01890 -0.01926 -3.10140 D18 0.68863 -0.00149 0.00000 -0.05619 -0.05674 0.63188 D19 2.01879 -0.00044 0.00000 0.04427 0.04465 2.06344 D20 -0.29688 -0.00019 0.00000 -0.02084 -0.02047 -0.31735 D21 -2.80930 -0.00119 0.00000 -0.05813 -0.05795 -2.86725 D22 3.09310 0.00039 0.00000 0.04294 0.04283 3.13592 D23 -1.08168 0.00025 0.00000 -0.02448 -0.02527 -1.10695 D24 1.36052 0.00130 0.00000 0.13113 0.13054 1.49107 D25 -1.48954 0.00013 0.00000 0.01223 0.01266 -1.47688 D26 0.61887 -0.00001 0.00000 -0.05519 -0.05544 0.56343 D27 3.06107 0.00104 0.00000 0.10042 0.10037 -3.12174 D28 1.04055 -0.00072 0.00000 -0.03568 -0.03544 1.00511 D29 -3.13423 -0.00085 0.00000 -0.10310 -0.10354 3.04542 D30 -0.69203 0.00020 0.00000 0.05251 0.05228 -0.63975 D31 0.74005 0.00011 0.00000 0.06125 0.06032 0.80038 D32 -2.03814 -0.00014 0.00000 0.07844 0.07723 -1.96091 D33 -0.60053 0.00010 0.00000 -0.06349 -0.06259 -0.66312 D34 2.90447 -0.00016 0.00000 -0.04630 -0.04569 2.85878 D35 3.11771 -0.00067 0.00000 0.01398 0.01478 3.13249 D36 0.33952 -0.00093 0.00000 0.03117 0.03168 0.37120 D37 -0.76964 -0.00097 0.00000 0.00668 0.00683 -0.76282 D38 0.65365 -0.00051 0.00000 -0.04320 -0.04257 0.61108 D39 -3.11291 0.00040 0.00000 -0.03537 -0.03595 3.13433 D40 2.00843 -0.00074 0.00000 -0.01365 -0.01348 1.99494 D41 -2.85147 -0.00028 0.00000 -0.06353 -0.06287 -2.91434 D42 -0.33484 0.00063 0.00000 -0.05570 -0.05625 -0.39109 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.272612 0.001800 NO RMS Displacement 0.082997 0.001200 NO Predicted change in Energy=-1.126464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488129 -0.061102 0.478059 2 6 0 -1.111243 0.475325 -0.752952 3 6 0 -0.152114 -0.137516 -1.553786 4 6 0 0.169195 0.083693 1.544857 5 6 0 1.102636 -0.526065 0.719263 6 6 0 1.480683 0.121214 -0.450062 7 1 0 -2.194299 0.527206 1.040116 8 1 0 -1.317357 1.519302 -0.919003 9 1 0 1.238022 -1.591515 0.799103 10 1 0 1.538614 1.195466 -0.433865 11 1 0 2.207278 -0.333472 -1.097597 12 1 0 -1.606521 -1.121859 0.603991 13 1 0 0.123547 0.344848 -2.475777 14 1 0 -0.089295 -1.210019 -1.603562 15 1 0 0.216095 1.151190 1.660389 16 1 0 -0.117081 -0.436760 2.441033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394699 0.000000 3 C 2.432934 1.391703 0.000000 4 C 1.976296 2.659478 3.123101 0.000000 5 C 2.643185 2.841031 2.625284 1.387344 0.000000 6 C 3.115845 2.633479 1.987755 2.387700 1.388959 7 H 1.077354 2.095423 3.367596 2.457147 3.475932 8 H 2.116275 1.077007 2.122684 3.215807 3.567044 9 H 3.142790 3.492813 3.095589 2.122466 1.076981 10 H 3.401726 2.764446 2.426855 2.650791 2.117416 11 H 4.026526 3.433004 2.411066 3.363090 2.135019 12 H 1.074747 2.153508 2.782128 2.343449 2.776291 13 H 3.389313 2.123643 1.076445 4.029366 3.453315 14 H 2.758603 2.146695 1.075493 3.413657 2.698889 15 H 2.402485 2.835989 3.482422 1.074754 2.117748 16 H 2.423666 3.467246 4.006164 1.075154 2.111913 6 7 8 9 10 6 C 0.000000 7 H 3.986346 0.000000 8 H 3.162844 2.364621 0.000000 9 H 2.133714 4.040779 4.377103 0.000000 10 H 1.075935 4.068641 2.914927 3.062324 0.000000 11 H 1.074236 4.968347 3.985940 2.473783 1.795913 12 H 3.491001 1.804190 3.062493 2.889649 4.042156 13 H 2.448541 4.215113 2.424684 3.964391 2.625904 14 H 2.359570 3.799740 3.070171 2.771300 3.131236 15 H 2.667215 2.565949 3.023284 3.050996 2.477281 16 H 3.350017 2.684517 4.068990 2.421920 3.697368 11 12 13 14 15 11 H 0.000000 12 H 4.249944 0.000000 13 H 2.588713 3.824832 0.000000 14 H 2.509697 2.680119 1.795459 0.000000 15 H 3.711539 3.099138 4.215048 4.040043 0.000000 16 H 4.234999 2.462217 4.984359 4.117942 1.800554 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 0.860275 1.287508 -0.224360 2 6 0 1.398227 0.094336 0.257444 3 6 0 1.037630 -1.138348 -0.278557 4 6 0 -1.054356 1.122558 0.236866 5 6 0 -1.379439 -0.113967 -0.301696 6 6 0 -0.861992 -1.256677 0.294685 7 1 0 1.164440 2.176171 0.303326 8 1 0 1.826771 0.110915 1.245381 9 1 0 -1.704081 -0.156030 -1.327720 10 1 0 -0.744774 -1.256503 1.364216 11 1 0 -1.108880 -2.222642 -0.105242 12 1 0 0.706243 1.437042 -1.277448 13 1 0 1.458614 -2.026251 0.160912 14 1 0 0.846928 -1.238822 -1.332228 15 1 0 -0.989796 1.207950 1.306275 16 1 0 -1.457533 1.995707 -0.243774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923965 4.1410756 2.5177130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8938094417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998597 0.000180 0.001276 -0.052939 Ang= 6.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.617385699 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 -0.002030001 0.005184483 -0.002206109 2 6 -0.001186014 -0.003625145 -0.002917477 3 6 -0.003444178 0.004054890 -0.000478469 4 6 0.000149265 -0.001524265 0.006791446 5 6 0.004959120 0.001415745 -0.002121367 6 6 0.006318162 -0.003726990 0.001731157 7 1 0.000441389 -0.003084916 0.004131041 8 1 0.001091622 -0.000951338 -0.000623486 9 1 0.001775598 0.001437506 -0.000440194 10 1 -0.002409102 -0.000753365 -0.002052286 11 1 0.000920270 -0.001611208 -0.000670296 12 1 -0.000076755 0.000485617 -0.002822554 13 1 0.000832286 0.000375208 0.000032420 14 1 -0.002382165 0.001103969 0.001182593 15 1 -0.002406729 0.000267970 -0.000902399 16 1 -0.002552769 0.000951840 0.001365981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791446 RMS 0.002526057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006872829 RMS 0.001721960 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 20 22 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 --- -0.15497 0.00706 0.01018 0.02053 0.02113 Eigenvalues --- 0.02177 0.02492 0.02896 0.03070 0.03152 Eigenvalues --- 0.03560 0.03699 0.04238 0.06522 0.07214 Eigenvalues --- 0.08590 0.09117 0.09772 0.11256 0.11633 Eigenvalues --- 0.11900 0.12519 0.13969 0.14920 0.15451 Eigenvalues --- 0.15824 0.21471 0.27476 0.36031 0.36034 Eigenvalues --- 0.36047 0.36059 0.36060 0.36069 0.36091 Eigenvalues --- 0.36186 0.36369 0.36422 0.42574 0.43439 Eigenvalues --- 0.46616 0.489551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D3 A16 D4 A1 1 0.25472 0.25029 0.23897 0.23324 0.22111 D39 D40 D35 A10 D14 1 0.22016 0.19938 0.19276 -0.18553 -0.17590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03041 0.12791 0.00483 -0.15497 2 R2 -0.65889 0.02132 -0.00157 0.00706 3 R3 0.00173 0.00252 -0.00451 0.01018 4 R4 0.00143 0.00383 -0.00038 0.02053 5 R5 -0.03203 -0.15479 -0.00113 0.02113 6 R6 0.00000 -0.00184 -0.00066 0.02177 7 R7 0.65947 0.05531 -0.00151 0.02492 8 R8 -0.00172 -0.00184 -0.00236 0.02896 9 R9 -0.00143 -0.00928 -0.00325 0.03070 10 R10 -0.03338 0.12624 -0.00038 0.03152 11 R11 -0.00143 0.00294 0.00046 0.03560 12 R12 -0.00172 0.00338 0.00120 0.03699 13 R13 0.03546 -0.15413 0.00004 0.04238 14 R14 0.00000 -0.00162 0.00126 0.06522 15 R15 0.00143 -0.00981 0.00327 0.07214 16 R16 0.00173 -0.00118 -0.00149 0.08590 17 A1 0.07082 0.22111 0.00072 0.09117 18 A2 -0.00046 -0.12509 0.00231 0.09772 19 A3 -0.01822 -0.05276 0.00448 0.11256 20 A4 -0.01272 0.05871 -0.00033 0.11633 21 A5 0.00891 -0.02186 0.00069 0.11900 22 A6 -0.01573 -0.00067 -0.00092 0.12519 23 A7 0.00118 -0.00744 -0.00569 0.13969 24 A8 0.00855 0.00441 0.00074 0.14920 25 A9 -0.00971 0.00790 -0.00133 0.15451 26 A10 -0.07079 -0.18553 -0.00189 0.15824 27 A11 0.00278 0.08454 0.00021 0.21471 28 A12 0.01470 0.03844 -0.00069 0.27476 29 A13 0.01423 0.02312 -0.00015 0.36031 30 A14 -0.00644 -0.08367 0.00066 0.36034 31 A15 0.01525 0.03716 -0.00006 0.36047 32 A16 -0.07319 0.23897 -0.00004 0.36059 33 A17 -0.01313 0.01062 -0.00027 0.36060 34 A18 0.01665 0.01693 0.00057 0.36069 35 A19 0.01582 -0.03346 0.00136 0.36091 36 A20 0.00485 -0.14313 -0.00171 0.36186 37 A21 0.01561 -0.00541 0.00011 0.36369 38 A22 -0.00117 -0.00450 -0.00225 0.36422 39 A23 -0.00828 0.00144 -0.00274 0.42574 40 A24 0.00956 0.01509 -0.00241 0.43439 41 A25 0.07338 -0.15807 0.00578 0.46616 42 A26 0.01118 -0.08721 -0.00739 0.48955 43 A27 -0.01851 0.00316 0.000001000.00000 44 A28 -0.01260 0.04957 0.000001000.00000 45 A29 -0.00688 0.10732 0.000001000.00000 46 A30 -0.01524 0.02308 0.000001000.00000 47 D1 0.06131 0.11474 0.000001000.00000 48 D2 0.06317 0.09769 0.000001000.00000 49 D3 0.04961 0.25029 0.000001000.00000 50 D4 0.05147 0.23324 0.000001000.00000 51 D5 -0.01169 -0.04224 0.000001000.00000 52 D6 -0.00983 -0.05929 0.000001000.00000 53 D7 -0.00157 0.05914 0.000001000.00000 54 D8 0.03852 -0.09674 0.000001000.00000 55 D9 0.08760 0.04427 0.000001000.00000 56 D10 -0.08661 0.05374 0.000001000.00000 57 D11 -0.04652 -0.10213 0.000001000.00000 58 D12 0.00257 0.03887 0.000001000.00000 59 D13 -0.03852 -0.02002 0.000001000.00000 60 D14 0.00158 -0.17590 0.000001000.00000 61 D15 0.05066 -0.03489 0.000001000.00000 62 D16 0.06021 0.10869 0.000001000.00000 63 D17 0.05265 0.13247 0.000001000.00000 64 D18 -0.01251 -0.17485 0.000001000.00000 65 D19 0.06190 0.12516 0.000001000.00000 66 D20 0.05434 0.14894 0.000001000.00000 67 D21 -0.01081 -0.15838 0.000001000.00000 68 D22 0.00373 0.12156 0.000001000.00000 69 D23 0.04080 0.04342 0.000001000.00000 70 D24 0.08895 0.09530 0.000001000.00000 71 D25 -0.08641 0.02467 0.000001000.00000 72 D26 -0.04934 -0.05346 0.000001000.00000 73 D27 -0.00119 -0.00158 0.000001000.00000 74 D28 -0.03690 -0.02957 0.000001000.00000 75 D29 0.00017 -0.10771 0.000001000.00000 76 D30 0.04832 -0.05583 0.000001000.00000 77 D31 -0.06407 0.09126 0.000001000.00000 78 D32 -0.06648 0.05397 0.000001000.00000 79 D33 0.00959 -0.09269 0.000001000.00000 80 D34 0.00717 -0.12997 0.000001000.00000 81 D35 -0.05258 0.19276 0.000001000.00000 82 D36 -0.05500 0.15547 0.000001000.00000 83 D37 -0.06446 0.16482 0.000001000.00000 84 D38 0.00914 -0.09649 0.000001000.00000 85 D39 -0.05578 0.22016 0.000001000.00000 86 D40 -0.06599 0.19938 0.000001000.00000 87 D41 0.00761 -0.06193 0.000001000.00000 88 D42 -0.05731 0.25472 0.000001000.00000 RFO step: Lambda0=1.502041531D-04 Lambda=-3.36433149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04086079 RMS(Int)= 0.00118109 Iteration 2 RMS(Cart)= 0.00118783 RMS(Int)= 0.00039138 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00039138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 -0.00229 0.00000 -0.00989 -0.00972 2.62588 R2 5.88809 0.00491 0.00000 0.04773 0.04788 5.93597 R3 2.03590 0.00018 0.00000 -0.00187 -0.00187 2.03403 R4 2.03098 -0.00080 0.00000 -0.00137 -0.00137 2.02961 R5 2.62994 -0.00687 0.00000 -0.00369 -0.00386 2.62608 R6 2.03525 -0.00103 0.00000 -0.00227 -0.00227 2.03298 R7 5.90181 0.00410 0.00000 0.04378 0.04362 5.94543 R8 2.03419 0.00035 0.00000 -0.00027 -0.00027 2.03391 R9 2.03239 -0.00129 0.00000 -0.00230 -0.00230 2.03009 R10 2.62170 0.00674 0.00000 0.00571 0.00554 2.62724 R11 2.03099 0.00006 0.00000 -0.00071 -0.00071 2.03028 R12 2.03175 0.00136 0.00000 0.00203 0.00203 2.03378 R13 2.62475 -0.00147 0.00000 0.00235 0.00253 2.62729 R14 2.03520 -0.00123 0.00000 -0.00223 -0.00223 2.03296 R15 2.03322 -0.00091 0.00000 -0.00226 -0.00226 2.03097 R16 2.03001 0.00171 0.00000 0.00375 0.00375 2.03376 A1 0.99692 0.00252 0.00000 0.00670 0.00685 1.00377 A2 2.01260 -0.00027 0.00000 0.05316 0.05239 2.06499 A3 2.10924 -0.00098 0.00000 -0.02305 -0.02344 2.08580 A4 2.41582 0.00115 0.00000 0.01731 0.01579 2.43161 A5 1.76972 -0.00183 0.00000 -0.04742 -0.04790 1.72182 A6 1.98846 0.00026 0.00000 -0.00210 -0.00248 1.98597 A7 2.12324 0.00031 0.00000 -0.01145 -0.01159 2.11164 A8 2.04563 0.00071 0.00000 0.01063 0.01069 2.05632 A9 2.06011 -0.00130 0.00000 -0.00234 -0.00224 2.05787 A10 1.01076 0.00096 0.00000 0.00589 0.00621 1.01697 A11 2.06239 -0.00047 0.00000 0.00885 0.00918 2.07156 A12 2.10136 -0.00113 0.00000 -0.02497 -0.02530 2.07605 A13 2.48442 0.00024 0.00000 -0.02081 -0.02101 2.46341 A14 1.68157 -0.00128 0.00000 0.01378 0.01418 1.69575 A15 1.97389 0.00119 0.00000 0.00628 0.00620 1.98008 A16 0.98563 0.00230 0.00000 0.01520 0.01441 1.00004 A17 1.75330 -0.00189 0.00000 -0.04671 -0.04709 1.70621 A18 2.44234 0.00058 0.00000 0.00654 0.00562 2.44796 A19 2.06140 -0.00027 0.00000 0.01055 0.01030 2.07170 A20 2.05152 -0.00002 0.00000 0.02670 0.02674 2.07825 A21 1.98539 0.00025 0.00000 0.00268 0.00088 1.98627 A22 2.07065 0.00166 0.00000 0.02649 0.02663 2.09728 A23 2.06607 0.00031 0.00000 -0.00501 -0.00519 2.06088 A24 2.08199 -0.00196 0.00000 -0.01725 -0.01733 2.06467 A25 1.00348 0.00101 0.00000 0.01182 0.01217 1.01565 A26 1.67623 -0.00223 0.00000 0.00323 0.00284 1.67907 A27 2.49685 0.00080 0.00000 -0.01794 -0.01780 2.47905 A28 2.05700 -0.00092 0.00000 0.00533 0.00530 2.06230 A29 2.08785 0.00043 0.00000 -0.00462 -0.00464 2.08321 A30 1.97714 0.00075 0.00000 0.00418 0.00414 1.98128 D1 0.76156 -0.00130 0.00000 -0.00834 -0.00839 0.75316 D2 -2.02531 -0.00018 0.00000 0.00189 0.00167 -2.02365 D3 3.07945 0.00031 0.00000 -0.01096 -0.01020 3.06925 D4 0.29258 0.00143 0.00000 -0.00073 -0.00014 0.29244 D5 -0.69696 -0.00120 0.00000 0.03549 0.03540 -0.66156 D6 2.79936 -0.00007 0.00000 0.04572 0.04546 2.84481 D7 -3.03362 -0.00136 0.00000 -0.07922 -0.07899 -3.11261 D8 1.16699 -0.00150 0.00000 -0.08070 -0.08068 1.08630 D9 -1.33458 0.00028 0.00000 -0.06389 -0.06380 -1.39838 D10 1.64019 -0.00300 0.00000 -0.16244 -0.16254 1.47765 D11 -0.44238 -0.00314 0.00000 -0.16393 -0.16423 -0.60661 D12 -2.94395 -0.00136 0.00000 -0.14712 -0.14735 -3.09130 D13 -0.94777 -0.00172 0.00000 -0.07792 -0.07767 -1.02544 D14 -3.03034 -0.00185 0.00000 -0.07940 -0.07937 -3.10971 D15 0.75127 -0.00008 0.00000 -0.06259 -0.06248 0.68879 D16 -0.72061 0.00121 0.00000 -0.02514 -0.02537 -0.74598 D17 -3.10140 0.00066 0.00000 0.00193 0.00178 -3.09962 D18 0.63188 0.00101 0.00000 0.01770 0.01742 0.64930 D19 2.06344 0.00047 0.00000 -0.03295 -0.03293 2.03051 D20 -0.31735 -0.00008 0.00000 -0.00588 -0.00577 -0.32312 D21 -2.86725 0.00027 0.00000 0.00989 0.00986 -2.85739 D22 3.13592 0.00069 0.00000 0.00382 0.00356 3.13949 D23 -1.10695 0.00129 0.00000 0.04491 0.04438 -1.06257 D24 1.49107 -0.00157 0.00000 -0.05404 -0.05385 1.43722 D25 -1.47688 0.00096 0.00000 0.03669 0.03656 -1.44033 D26 0.56343 0.00156 0.00000 0.07778 0.07738 0.64080 D27 -3.12174 -0.00129 0.00000 -0.02117 -0.02086 3.14059 D28 1.00511 0.00144 0.00000 0.04478 0.04470 1.04982 D29 3.04542 0.00204 0.00000 0.08587 0.08552 3.13095 D30 -0.63975 -0.00081 0.00000 -0.01307 -0.01271 -0.65245 D31 0.80038 -0.00111 0.00000 -0.03625 -0.03662 0.76376 D32 -1.96091 -0.00070 0.00000 -0.04439 -0.04464 -2.00555 D33 -0.66312 -0.00017 0.00000 0.02496 0.02550 -0.63763 D34 2.85878 0.00025 0.00000 0.01683 0.01747 2.87625 D35 3.13249 -0.00019 0.00000 -0.03820 -0.03847 3.09402 D36 0.37120 0.00022 0.00000 -0.04633 -0.04649 0.32471 D37 -0.76282 0.00166 0.00000 0.00378 0.00436 -0.75846 D38 0.61108 0.00000 0.00000 0.01202 0.01235 0.62343 D39 3.13433 0.00069 0.00000 0.02191 0.02213 -3.12673 D40 1.99494 0.00176 0.00000 0.01481 0.01511 2.01005 D41 -2.91434 0.00010 0.00000 0.02305 0.02310 -2.89124 D42 -0.39109 0.00079 0.00000 0.03295 0.03288 -0.35821 Item Value Threshold Converged? Maximum Force 0.006873 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.128952 0.001800 NO RMS Displacement 0.040964 0.001200 NO Predicted change in Energy=-1.876742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505907 -0.072578 0.456089 2 6 0 -1.123064 0.494441 -0.753369 3 6 0 -0.165098 -0.112365 -1.556640 4 6 0 0.181081 0.093091 1.563685 5 6 0 1.125110 -0.511513 0.741411 6 6 0 1.495453 0.089330 -0.456406 7 1 0 -2.200950 0.467316 1.075756 8 1 0 -1.308544 1.544406 -0.896640 9 1 0 1.293782 -1.567852 0.855603 10 1 0 1.548767 1.162207 -0.490481 11 1 0 2.217237 -0.396862 -1.089567 12 1 0 -1.593213 -1.140078 0.535753 13 1 0 0.132202 0.378764 -2.467040 14 1 0 -0.145664 -1.184402 -1.623199 15 1 0 0.174180 1.164722 1.640134 16 1 0 -0.125340 -0.408693 2.465120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389557 0.000000 3 C 2.418766 1.389661 0.000000 4 C 2.024882 2.688980 3.146184 0.000000 5 C 2.682596 2.881076 2.665519 1.390277 0.000000 6 C 3.141182 2.666258 2.002154 2.410052 1.390299 7 H 1.076363 2.123270 3.377904 2.460120 3.483183 8 H 2.117419 1.075805 2.118481 3.221568 3.582274 9 H 3.199018 3.561318 3.172647 2.120900 1.075799 10 H 3.428079 2.766533 2.387166 2.689456 2.120940 11 H 4.044257 3.473480 2.444303 3.380197 2.135033 12 H 1.074023 2.134134 2.733828 2.392796 2.797619 13 H 3.381094 2.127379 1.076301 4.041131 3.474567 14 H 2.722104 2.128480 1.074277 3.448910 2.767494 15 H 2.399076 2.803743 3.459107 1.074376 2.126437 16 H 2.460721 3.488521 4.032858 1.076229 2.131987 6 7 8 9 10 6 C 0.000000 7 H 4.019178 0.000000 8 H 3.189585 2.418028 0.000000 9 H 2.123274 4.050127 4.419119 0.000000 10 H 1.074741 4.122664 2.911232 3.054535 0.000000 11 H 1.076220 4.995579 4.029501 2.451055 1.799015 12 H 3.469248 1.801294 3.056017 2.935990 4.028116 13 H 2.446400 4.242977 2.429121 4.022256 2.554843 14 H 2.382659 3.773159 3.053944 2.891971 3.108170 15 H 2.701427 2.538925 2.962744 3.055480 2.535551 16 H 3.377915 2.646862 4.063989 2.438874 3.742452 11 12 13 14 15 11 H 0.000000 12 H 4.208749 0.000000 13 H 2.616563 3.781628 0.000000 14 H 2.547211 2.599699 1.797990 0.000000 15 H 3.750186 3.107320 4.181910 4.033612 0.000000 16 H 4.257183 2.532199 5.001262 4.161309 1.801652 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 0.946834 1.235603 -0.246017 2 6 0 1.415544 0.032526 0.267584 3 6 0 0.997152 -1.182592 -0.261181 4 6 0 -1.015822 1.180887 0.249090 5 6 0 -1.411833 -0.041810 -0.281059 6 6 0 -0.934071 -1.227726 0.265091 7 1 0 1.245861 2.148811 0.238948 8 1 0 1.818720 0.035531 1.264978 9 1 0 -1.786011 -0.059130 -1.289540 10 1 0 -0.781851 -1.271495 1.328097 11 1 0 -1.238248 -2.166565 -0.164219 12 1 0 0.797135 1.336278 -1.304780 13 1 0 1.353149 -2.092528 0.190159 14 1 0 0.843301 -1.262958 -1.321343 15 1 0 -0.877761 1.262187 1.311453 16 1 0 -1.361122 2.088544 -0.214800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877417 4.0425850 2.4719768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7968507702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.000018 -0.000572 0.024406 Ang= -2.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619210430 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.001972722 0.001198858 -0.002558443 2 6 -0.001089370 0.001323364 0.003930966 3 6 0.002160993 -0.001704717 -0.001243521 4 6 0.003781760 -0.000751296 -0.000451372 5 6 -0.003676027 -0.000424434 0.002467772 6 6 0.000079042 0.001863205 -0.001799035 7 1 -0.000262307 -0.000737703 0.000260742 8 1 0.000259194 0.000277270 0.000074378 9 1 0.000825030 0.000056303 0.000241673 10 1 0.000254814 0.000019985 -0.000469284 11 1 -0.000459126 -0.000692483 0.000241682 12 1 0.001029649 -0.000135488 -0.000270231 13 1 0.000000737 0.000086036 -0.000007368 14 1 -0.000088335 -0.000290261 0.000339275 15 1 -0.000684399 -0.000033029 -0.000396670 16 1 -0.000158934 -0.000055610 -0.000360563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930966 RMS 0.001336298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003097460 RMS 0.000725038 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15790 0.00801 0.01004 0.02068 0.02127 Eigenvalues --- 0.02267 0.02399 0.02957 0.03118 0.03219 Eigenvalues --- 0.03614 0.03771 0.04212 0.06500 0.07096 Eigenvalues --- 0.08535 0.08775 0.09613 0.11331 0.11531 Eigenvalues --- 0.11933 0.12550 0.13952 0.15020 0.15404 Eigenvalues --- 0.15887 0.21502 0.27517 0.36031 0.36035 Eigenvalues --- 0.36047 0.36059 0.36060 0.36069 0.36093 Eigenvalues --- 0.36190 0.36369 0.36430 0.42650 0.43592 Eigenvalues --- 0.46770 0.491211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D42 D4 A16 A1 1 0.26325 0.24584 0.24523 0.23607 0.22120 D39 D35 A10 D40 D36 1 0.21478 0.20531 -0.18756 0.18420 0.17146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03208 0.12820 -0.00370 -0.15790 2 R2 -0.65882 0.01355 -0.00063 0.00801 3 R3 0.00173 0.00277 -0.00111 0.01004 4 R4 0.00143 0.00379 0.00006 0.02068 5 R5 -0.03210 -0.15509 -0.00013 0.02127 6 R6 0.00000 -0.00191 0.00010 0.02267 7 R7 0.65938 0.04517 -0.00058 0.02399 8 R8 -0.00172 -0.00174 0.00005 0.02957 9 R9 -0.00143 -0.00930 0.00052 0.03118 10 R10 -0.03292 0.12806 0.00022 0.03219 11 R11 -0.00143 0.00314 0.00042 0.03614 12 R12 -0.00172 0.00351 -0.00011 0.03771 13 R13 0.03301 -0.15601 0.00016 0.04212 14 R14 0.00000 -0.00160 -0.00056 0.06500 15 R15 0.00143 -0.00951 0.00011 0.07096 16 R16 0.00172 -0.00123 -0.00002 0.08535 17 A1 0.07339 0.22120 0.00063 0.08775 18 A2 -0.00093 -0.13030 -0.00001 0.09613 19 A3 -0.01598 -0.04243 -0.00056 0.11331 20 A4 -0.01603 0.05610 0.00002 0.11531 21 A5 0.00839 -0.01738 0.00006 0.11933 22 A6 -0.01569 0.00519 0.00052 0.12550 23 A7 -0.00012 -0.00480 0.00010 0.13952 24 A8 0.00921 0.00036 0.00017 0.15020 25 A9 -0.00908 0.00966 0.00021 0.15404 26 A10 -0.07315 -0.18756 0.00001 0.15887 27 A11 0.00284 0.07858 0.00283 0.21502 28 A12 0.01542 0.04886 -0.00111 0.27517 29 A13 0.01603 0.02830 0.00009 0.36031 30 A14 -0.00838 -0.08803 -0.00013 0.36035 31 A15 0.01576 0.03744 -0.00007 0.36047 32 A16 -0.07332 0.23607 0.00000 0.36059 33 A17 -0.00946 0.00529 0.00010 0.36060 34 A18 0.01703 0.02668 0.00004 0.36069 35 A19 0.01467 -0.02607 -0.00011 0.36093 36 A20 0.00235 -0.14243 0.00026 0.36190 37 A21 0.01568 0.00098 0.00011 0.36369 38 A22 0.00011 -0.01027 0.00037 0.36430 39 A23 -0.00909 0.00345 -0.00062 0.42650 40 A24 0.00904 0.01701 -0.00120 0.43592 41 A25 0.07328 -0.16367 -0.00095 0.46770 42 A26 0.00953 -0.07775 0.00406 0.49121 43 A27 -0.01727 -0.00098 0.000001000.00000 44 A28 -0.01393 0.04749 0.000001000.00000 45 A29 -0.00446 0.10478 0.000001000.00000 46 A30 -0.01574 0.02118 0.000001000.00000 47 D1 0.06103 0.11594 0.000001000.00000 48 D2 0.06280 0.09792 0.000001000.00000 49 D3 0.05290 0.26325 0.000001000.00000 50 D4 0.05468 0.24523 0.000001000.00000 51 D5 -0.01152 -0.04039 0.000001000.00000 52 D6 -0.00975 -0.05840 0.000001000.00000 53 D7 -0.00046 0.06818 0.000001000.00000 54 D8 0.03892 -0.07613 0.000001000.00000 55 D9 0.08799 0.04783 0.000001000.00000 56 D10 -0.08725 0.06436 0.000001000.00000 57 D11 -0.04787 -0.07995 0.000001000.00000 58 D12 0.00120 0.04401 0.000001000.00000 59 D13 -0.03874 -0.01277 0.000001000.00000 60 D14 0.00064 -0.15709 0.000001000.00000 61 D15 0.04970 -0.03312 0.000001000.00000 62 D16 0.06010 0.11746 0.000001000.00000 63 D17 0.05349 0.13906 0.000001000.00000 64 D18 -0.01157 -0.16315 0.000001000.00000 65 D19 0.06202 0.13361 0.000001000.00000 66 D20 0.05540 0.15521 0.000001000.00000 67 D21 -0.00965 -0.14700 0.000001000.00000 68 D22 0.00050 0.10788 0.000001000.00000 69 D23 0.03933 0.02498 0.000001000.00000 70 D24 0.08770 0.08796 0.000001000.00000 71 D25 -0.08771 0.00583 0.000001000.00000 72 D26 -0.04888 -0.07707 0.000001000.00000 73 D27 -0.00051 -0.01409 0.000001000.00000 74 D28 -0.03853 -0.04594 0.000001000.00000 75 D29 0.00029 -0.12884 0.000001000.00000 76 D30 0.04867 -0.06586 0.000001000.00000 77 D31 -0.06161 0.08532 0.000001000.00000 78 D32 -0.06367 0.05147 0.000001000.00000 79 D33 0.01098 -0.09835 0.000001000.00000 80 D34 0.00892 -0.13220 0.000001000.00000 81 D35 -0.05356 0.20531 0.000001000.00000 82 D36 -0.05562 0.17146 0.000001000.00000 83 D37 -0.06143 0.15314 0.000001000.00000 84 D38 0.01030 -0.09535 0.000001000.00000 85 D39 -0.05474 0.21478 0.000001000.00000 86 D40 -0.06317 0.18420 0.000001000.00000 87 D41 0.00856 -0.06430 0.000001000.00000 88 D42 -0.05647 0.24584 0.000001000.00000 RFO step: Lambda0=8.663371007D-05 Lambda=-2.95033535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01575521 RMS(Int)= 0.00018055 Iteration 2 RMS(Cart)= 0.00016900 RMS(Int)= 0.00004817 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62588 -0.00202 0.00000 -0.00069 -0.00065 2.62523 R2 5.93597 -0.00003 0.00000 0.02298 0.02301 5.95898 R3 2.03403 -0.00005 0.00000 -0.00063 -0.00063 2.03340 R4 2.02961 0.00003 0.00000 0.00058 0.00058 2.03019 R5 2.62608 0.00310 0.00000 0.00166 0.00168 2.62775 R6 2.03298 0.00022 0.00000 0.00049 0.00049 2.03346 R7 5.94543 -0.00053 0.00000 -0.00680 -0.00687 5.93855 R8 2.03391 0.00005 0.00000 -0.00032 -0.00032 2.03359 R9 2.03009 0.00027 0.00000 0.00042 0.00042 2.03051 R10 2.62724 -0.00276 0.00000 -0.00406 -0.00404 2.62321 R11 2.03028 -0.00006 0.00000 -0.00016 -0.00016 2.03012 R12 2.03378 -0.00023 0.00000 -0.00082 -0.00082 2.03296 R13 2.62729 0.00225 0.00000 -0.00158 -0.00154 2.62574 R14 2.03296 0.00010 0.00000 0.00025 0.00025 2.03321 R15 2.03097 0.00005 0.00000 -0.00044 -0.00044 2.03053 R16 2.03376 -0.00014 0.00000 -0.00073 -0.00073 2.03303 A1 1.00377 -0.00138 0.00000 0.00148 0.00140 1.00517 A2 2.06499 0.00107 0.00000 0.01198 0.01186 2.07685 A3 2.08580 -0.00046 0.00000 -0.00921 -0.00925 2.07655 A4 2.43161 0.00082 0.00000 0.01568 0.01559 2.44720 A5 1.72182 -0.00046 0.00000 -0.02171 -0.02168 1.70014 A6 1.98597 -0.00013 0.00000 0.00101 0.00110 1.98707 A7 2.11164 -0.00022 0.00000 -0.00635 -0.00635 2.10529 A8 2.05632 0.00032 0.00000 0.00483 0.00481 2.06112 A9 2.05787 0.00001 0.00000 0.00414 0.00414 2.06201 A10 1.01697 0.00110 0.00000 -0.00612 -0.00618 1.01079 A11 2.07156 -0.00083 0.00000 0.00559 0.00560 2.07716 A12 2.07605 0.00012 0.00000 -0.00062 -0.00065 2.07540 A13 2.46341 -0.00055 0.00000 -0.00964 -0.00959 2.45382 A14 1.69575 -0.00009 0.00000 0.00076 0.00074 1.69649 A15 1.98008 0.00044 0.00000 0.00388 0.00381 1.98390 A16 1.00004 -0.00125 0.00000 0.00913 0.00911 1.00915 A17 1.70621 -0.00014 0.00000 -0.01292 -0.01296 1.69325 A18 2.44796 0.00032 0.00000 0.00321 0.00319 2.45115 A19 2.07170 -0.00008 0.00000 0.00229 0.00234 2.07403 A20 2.07825 0.00081 0.00000 0.00022 0.00020 2.07845 A21 1.98627 -0.00012 0.00000 0.00161 0.00158 1.98785 A22 2.09728 -0.00025 0.00000 0.00308 0.00313 2.10041 A23 2.06088 0.00050 0.00000 0.00215 0.00207 2.06295 A24 2.06467 -0.00014 0.00000 0.00024 0.00015 2.06482 A25 1.01565 0.00113 0.00000 -0.00578 -0.00574 1.00990 A26 1.67907 0.00027 0.00000 0.00882 0.00883 1.68791 A27 2.47905 -0.00087 0.00000 -0.01411 -0.01418 2.46487 A28 2.06230 0.00046 0.00000 0.00795 0.00795 2.07025 A29 2.08321 -0.00094 0.00000 -0.00579 -0.00598 2.07723 A30 1.98128 0.00029 0.00000 0.00474 0.00479 1.98607 D1 0.75316 -0.00022 0.00000 0.00902 0.00904 0.76221 D2 -2.02365 -0.00055 0.00000 0.00009 0.00010 -2.02354 D3 3.06925 0.00017 0.00000 0.02354 0.02363 3.09287 D4 0.29244 -0.00016 0.00000 0.01461 0.01469 0.30713 D5 -0.66156 0.00098 0.00000 0.03086 0.03082 -0.63074 D6 2.84481 0.00066 0.00000 0.02193 0.02188 2.86670 D7 -3.11261 -0.00021 0.00000 -0.02494 -0.02497 -3.13759 D8 1.08630 -0.00034 0.00000 -0.03003 -0.03003 1.05627 D9 -1.39838 -0.00004 0.00000 -0.03544 -0.03537 -1.43375 D10 1.47765 -0.00002 0.00000 -0.03807 -0.03816 1.43949 D11 -0.60661 -0.00014 0.00000 -0.04316 -0.04322 -0.64984 D12 -3.09130 0.00015 0.00000 -0.04857 -0.04856 -3.13986 D13 -1.02544 -0.00022 0.00000 -0.02225 -0.02225 -1.04769 D14 -3.10971 -0.00034 0.00000 -0.02733 -0.02731 -3.13701 D15 0.68879 -0.00005 0.00000 -0.03274 -0.03265 0.65615 D16 -0.74598 -0.00086 0.00000 -0.01777 -0.01775 -0.76373 D17 -3.09962 -0.00065 0.00000 -0.00355 -0.00350 -3.10312 D18 0.64930 -0.00034 0.00000 -0.02041 -0.02042 0.62888 D19 2.03051 -0.00047 0.00000 -0.00870 -0.00867 2.02184 D20 -0.32312 -0.00026 0.00000 0.00553 0.00558 -0.31754 D21 -2.85739 0.00005 0.00000 -0.01133 -0.01135 -2.86873 D22 3.13949 -0.00006 0.00000 0.00158 0.00159 3.14107 D23 -1.06257 0.00018 0.00000 0.01101 0.01099 -1.05158 D24 1.43722 0.00017 0.00000 -0.00752 -0.00752 1.42970 D25 -1.44033 0.00011 0.00000 0.00811 0.00810 -1.43223 D26 0.64080 0.00035 0.00000 0.01754 0.01751 0.65831 D27 3.14059 0.00034 0.00000 -0.00099 -0.00101 3.13958 D28 1.04982 -0.00004 0.00000 0.00153 0.00154 1.05136 D29 3.13095 0.00020 0.00000 0.01096 0.01095 -3.14129 D30 -0.65245 0.00019 0.00000 -0.00757 -0.00756 -0.66002 D31 0.76376 -0.00036 0.00000 -0.00038 -0.00039 0.76337 D32 -2.00555 -0.00062 0.00000 -0.01662 -0.01666 -2.02221 D33 -0.63763 0.00059 0.00000 0.01286 0.01288 -0.62475 D34 2.87625 0.00033 0.00000 -0.00338 -0.00338 2.87286 D35 3.09402 -0.00046 0.00000 0.00482 0.00483 3.09885 D36 0.32471 -0.00073 0.00000 -0.01142 -0.01143 0.31328 D37 -0.75846 -0.00070 0.00000 -0.00280 -0.00281 -0.76128 D38 0.62343 0.00007 0.00000 -0.00056 -0.00055 0.62288 D39 -3.12673 -0.00015 0.00000 0.01316 0.01308 -3.11365 D40 2.01005 -0.00030 0.00000 0.01387 0.01388 2.02393 D41 -2.89124 0.00047 0.00000 0.01611 0.01614 -2.87510 D42 -0.35821 0.00025 0.00000 0.02983 0.02976 -0.32845 Item Value Threshold Converged? Maximum Force 0.003097 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.057184 0.001800 NO RMS Displacement 0.015750 0.001200 NO Predicted change in Energy=-1.066402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509858 -0.079823 0.454481 2 6 0 -1.124407 0.505072 -0.745199 3 6 0 -0.175565 -0.105214 -1.558140 4 6 0 0.179881 0.100777 1.557439 5 6 0 1.125511 -0.508537 0.744138 6 6 0 1.505174 0.081985 -0.454945 7 1 0 -2.212286 0.437055 1.084776 8 1 0 -1.302977 1.558129 -0.875953 9 1 0 1.304449 -1.561582 0.873374 10 1 0 1.563898 1.153726 -0.504892 11 1 0 2.220554 -0.421555 -1.081121 12 1 0 -1.579737 -1.150287 0.512831 13 1 0 0.130230 0.388108 -2.464329 14 1 0 -0.161054 -1.177551 -1.624761 15 1 0 0.164648 1.173103 1.620638 16 1 0 -0.128428 -0.393472 2.461871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 C 2.414875 1.390548 0.000000 4 C 2.025920 2.677081 3.142547 0.000000 5 C 2.685678 2.882301 2.675061 1.388141 0.000000 6 C 3.153356 2.679169 2.019150 2.409656 1.389482 7 H 1.076030 2.130004 3.380428 2.461495 3.485838 8 H 2.120316 1.076063 2.122062 3.200646 3.576780 9 H 3.208022 3.576336 3.197453 2.120386 1.075930 10 H 3.448190 2.775875 2.391650 2.697668 2.124941 11 H 4.048559 3.487154 2.463535 3.376266 2.130319 12 H 1.074328 2.128422 2.711604 2.398463 2.789931 13 H 3.380576 2.131478 1.076130 4.032324 3.476898 14 H 2.710632 2.129060 1.074502 3.446266 2.777501 15 H 2.394518 2.775808 3.443031 1.074294 2.125893 16 H 2.456897 3.476299 4.030608 1.075795 2.129838 6 7 8 9 10 6 C 0.000000 7 H 4.039347 0.000000 8 H 3.200306 2.434770 0.000000 9 H 2.122742 4.050514 4.426218 0.000000 10 H 1.074509 4.159354 2.918938 3.056113 0.000000 11 H 1.075834 5.007833 4.046790 2.441098 1.801318 12 H 3.460023 1.801914 3.056278 2.935589 4.028235 13 H 2.453937 4.252754 2.438435 4.039844 2.545774 14 H 2.393996 3.762459 3.057555 2.921618 3.108764 15 H 2.701035 2.545335 2.921495 3.055495 2.544829 16 H 3.376763 2.632230 4.040963 2.437404 3.749597 11 12 13 14 15 11 H 0.000000 12 H 4.184967 0.000000 13 H 2.634060 3.762197 0.000000 14 H 2.557172 2.565678 1.800280 0.000000 15 H 3.750891 3.109382 4.159850 4.020481 0.000000 16 H 4.251035 2.545157 4.994519 4.161298 1.802145 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 1.045673 1.155270 -0.254710 2 6 0 1.411721 -0.074958 0.276756 3 6 0 0.908497 -1.255704 -0.258245 4 6 0 -0.912446 1.253411 0.255673 5 6 0 -1.412597 0.073977 -0.278855 6 6 0 -1.040991 -1.152813 0.257388 7 1 0 1.414751 2.053931 0.207923 8 1 0 1.802455 -0.097894 1.279110 9 1 0 -1.802886 0.095416 -1.281272 10 1 0 -0.889428 -1.225900 1.318641 11 1 0 -1.420948 -2.054468 -0.189904 12 1 0 0.899629 1.241243 -1.315587 13 1 0 1.181025 -2.192379 0.196095 14 1 0 0.752577 -1.320215 -1.319415 15 1 0 -0.754208 1.315333 1.316444 16 1 0 -1.182111 2.189841 -0.200085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912144 4.0255750 2.4687382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6726898943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.000382 0.000266 0.040148 Ang= -4.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619304220 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159081 0.000217395 -0.001555621 2 6 0.000044308 -0.000092600 0.000650139 3 6 0.000909096 -0.000243158 0.000055113 4 6 0.000340596 -0.000006395 0.000935666 5 6 -0.001178679 -0.000467587 0.000553572 6 6 -0.000504185 0.000750475 -0.000518870 7 1 0.000025349 -0.000054390 -0.000042818 8 1 0.000155430 -0.000097189 -0.000021785 9 1 0.000196473 0.000097183 -0.000079351 10 1 0.000193302 -0.000118628 -0.000187118 11 1 -0.000368452 -0.000210545 -0.000457771 12 1 0.000462293 0.000080844 0.000151830 13 1 -0.000303220 0.000109948 0.000028796 14 1 -0.000082717 0.000098628 0.000234529 15 1 -0.000197531 -0.000107491 0.000040337 16 1 0.000148855 0.000043511 0.000213352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555621 RMS 0.000431044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532494 RMS 0.000373879 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15275 0.00646 0.00935 0.02061 0.02136 Eigenvalues --- 0.02231 0.02338 0.02956 0.03174 0.03244 Eigenvalues --- 0.03673 0.03798 0.04232 0.06365 0.07124 Eigenvalues --- 0.08604 0.08673 0.09664 0.11406 0.11549 Eigenvalues --- 0.11972 0.12577 0.13978 0.15100 0.15434 Eigenvalues --- 0.15830 0.21136 0.27568 0.36031 0.36035 Eigenvalues --- 0.36047 0.36059 0.36060 0.36070 0.36095 Eigenvalues --- 0.36194 0.36369 0.36437 0.42649 0.43622 Eigenvalues --- 0.46973 0.489181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 A16 D42 A1 1 0.26334 0.24935 0.23594 0.22940 0.22848 D35 D39 D36 A10 D20 1 0.22224 0.20983 0.19980 -0.18656 0.16658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.12766 -0.00172 -0.15275 2 R2 -0.65939 -0.01619 -0.00024 0.00646 3 R3 0.00172 0.00307 0.00017 0.00935 4 R4 0.00143 0.00361 0.00020 0.02061 5 R5 -0.03246 -0.15398 0.00004 0.02136 6 R6 0.00000 -0.00185 0.00020 0.02231 7 R7 0.65814 0.04214 -0.00003 0.02338 8 R8 -0.00173 -0.00137 -0.00008 0.02956 9 R9 -0.00144 -0.00922 0.00019 0.03174 10 R10 -0.03256 0.12860 -0.00010 0.03244 11 R11 -0.00144 0.00337 -0.00019 0.03673 12 R12 -0.00173 0.00353 0.00036 0.03798 13 R13 0.03255 -0.15441 -0.00051 0.04232 14 R14 0.00000 -0.00162 0.00029 0.06365 15 R15 0.00143 -0.00907 -0.00014 0.07124 16 R16 0.00172 -0.00109 0.00052 0.08604 17 A1 0.07339 0.22848 0.00022 0.08673 18 A2 -0.00185 -0.13848 -0.00029 0.09664 19 A3 -0.01481 -0.03609 -0.00028 0.11406 20 A4 -0.01691 0.06170 0.00014 0.11549 21 A5 0.00876 -0.01920 -0.00003 0.11972 22 A6 -0.01568 0.00396 0.00034 0.12577 23 A7 -0.00007 -0.00103 0.00024 0.13978 24 A8 0.00853 -0.00372 -0.00002 0.15100 25 A9 -0.00854 0.00866 0.00016 0.15434 26 A10 -0.07364 -0.18656 -0.00072 0.15830 27 A11 0.00259 0.06576 -0.00188 0.21136 28 A12 0.01465 0.05216 0.00047 0.27568 29 A13 0.01718 0.02378 -0.00006 0.36031 30 A14 -0.00887 -0.07381 -0.00001 0.36035 31 A15 0.01566 0.03464 -0.00005 0.36047 32 A16 -0.07351 0.23594 0.00000 0.36059 33 A17 -0.00903 -0.00244 -0.00013 0.36060 34 A18 0.01742 0.04474 0.00008 0.36070 35 A19 0.01432 -0.03193 0.00001 0.36095 36 A20 0.00229 -0.14087 -0.00015 0.36194 37 A21 0.01573 -0.00054 -0.00003 0.36369 38 A22 0.00019 -0.01976 -0.00015 0.36437 39 A23 -0.00863 0.00560 0.00013 0.42649 40 A24 0.00836 0.02002 -0.00095 0.43622 41 A25 0.07306 -0.16542 0.00141 0.46973 42 A26 0.00918 -0.06529 0.00080 0.48918 43 A27 -0.01689 -0.00442 0.000001000.00000 44 A28 -0.01436 0.04085 0.000001000.00000 45 A29 -0.00316 0.10197 0.000001000.00000 46 A30 -0.01570 0.01875 0.000001000.00000 47 D1 0.06122 0.10439 0.000001000.00000 48 D2 0.06315 0.09040 0.000001000.00000 49 D3 0.05348 0.26334 0.000001000.00000 50 D4 0.05542 0.24935 0.000001000.00000 51 D5 -0.01142 -0.05092 0.000001000.00000 52 D6 -0.00949 -0.06491 0.000001000.00000 53 D7 -0.00018 0.07731 0.000001000.00000 54 D8 0.03940 -0.05152 0.000001000.00000 55 D9 0.08809 0.05516 0.000001000.00000 56 D10 -0.08783 0.07587 0.000001000.00000 57 D11 -0.04825 -0.05295 0.000001000.00000 58 D12 0.00043 0.05372 0.000001000.00000 59 D13 -0.03937 -0.00216 0.000001000.00000 60 D14 0.00020 -0.13098 0.000001000.00000 61 D15 0.04889 -0.02431 0.000001000.00000 62 D16 0.06186 0.13047 0.000001000.00000 63 D17 0.05442 0.15503 0.000001000.00000 64 D18 -0.01062 -0.13403 0.000001000.00000 65 D19 0.06332 0.14201 0.000001000.00000 66 D20 0.05588 0.16658 0.000001000.00000 67 D21 -0.00916 -0.12249 0.000001000.00000 68 D22 -0.00007 0.07955 0.000001000.00000 69 D23 0.03910 -0.00872 0.000001000.00000 70 D24 0.08759 0.06353 0.000001000.00000 71 D25 -0.08780 -0.03639 0.000001000.00000 72 D26 -0.04863 -0.12466 0.000001000.00000 73 D27 -0.00014 -0.05241 0.000001000.00000 74 D28 -0.03905 -0.07062 0.000001000.00000 75 D29 0.00012 -0.15889 0.000001000.00000 76 D30 0.04861 -0.08664 0.000001000.00000 77 D31 -0.06214 0.08175 0.000001000.00000 78 D32 -0.06356 0.05931 0.000001000.00000 79 D33 0.01047 -0.09813 0.000001000.00000 80 D34 0.00905 -0.12056 0.000001000.00000 81 D35 -0.05442 0.22224 0.000001000.00000 82 D36 -0.05585 0.19980 0.000001000.00000 83 D37 -0.06135 0.14431 0.000001000.00000 84 D38 0.01102 -0.08626 0.000001000.00000 85 D39 -0.05383 0.20983 0.000001000.00000 86 D40 -0.06333 0.16388 0.000001000.00000 87 D41 0.00904 -0.06669 0.000001000.00000 88 D42 -0.05581 0.22940 0.000001000.00000 RFO step: Lambda0=1.933680052D-05 Lambda=-6.49545595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597332 RMS(Int)= 0.00001948 Iteration 2 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00099 0.00000 -0.00075 -0.00074 2.62449 R2 5.95898 -0.00109 0.00000 -0.01740 -0.01739 5.94159 R3 2.03340 -0.00007 0.00000 -0.00043 -0.00043 2.03297 R4 2.03019 -0.00010 0.00000 -0.00019 -0.00019 2.03000 R5 2.62775 -0.00014 0.00000 -0.00443 -0.00443 2.62333 R6 2.03346 -0.00012 0.00000 -0.00044 -0.00044 2.03303 R7 5.93855 0.00017 0.00000 0.01578 0.01577 5.95432 R8 2.03359 -0.00006 0.00000 -0.00041 -0.00041 2.03318 R9 2.03051 -0.00011 0.00000 -0.00070 -0.00070 2.02982 R10 2.62321 0.00014 0.00000 0.00287 0.00288 2.62608 R11 2.03012 -0.00010 0.00000 -0.00030 -0.00030 2.02983 R12 2.03296 0.00012 0.00000 0.00036 0.00036 2.03332 R13 2.62574 0.00153 0.00000 -0.00069 -0.00069 2.62505 R14 2.03321 -0.00007 0.00000 -0.00022 -0.00022 2.03299 R15 2.03053 -0.00010 0.00000 -0.00075 -0.00075 2.02978 R16 2.03303 0.00012 0.00000 0.00028 0.00028 2.03331 A1 1.00517 -0.00082 0.00000 0.00340 0.00339 1.00856 A2 2.07685 0.00053 0.00000 0.00427 0.00425 2.08109 A3 2.07655 -0.00011 0.00000 -0.00296 -0.00295 2.07359 A4 2.44720 0.00039 0.00000 0.00384 0.00381 2.45102 A5 1.70014 -0.00019 0.00000 -0.00762 -0.00762 1.69252 A6 1.98707 -0.00009 0.00000 -0.00008 -0.00008 1.98699 A7 2.10529 -0.00005 0.00000 -0.00275 -0.00274 2.10255 A8 2.06112 0.00018 0.00000 0.00236 0.00235 2.06348 A9 2.06201 -0.00015 0.00000 0.00090 0.00090 2.06291 A10 1.01079 0.00054 0.00000 -0.00350 -0.00350 1.00729 A11 2.07716 -0.00045 0.00000 0.00114 0.00114 2.07830 A12 2.07540 0.00004 0.00000 -0.00184 -0.00185 2.07355 A13 2.45382 -0.00007 0.00000 0.00013 0.00014 2.45396 A14 1.69649 -0.00020 0.00000 -0.00257 -0.00258 1.69391 A15 1.98390 0.00025 0.00000 0.00307 0.00307 1.98696 A16 1.00915 -0.00122 0.00000 -0.00271 -0.00270 1.00644 A17 1.69325 0.00018 0.00000 -0.00115 -0.00116 1.69209 A18 2.45115 0.00045 0.00000 0.00423 0.00422 2.45538 A19 2.07403 -0.00006 0.00000 -0.00033 -0.00034 2.07370 A20 2.07845 0.00076 0.00000 -0.00008 -0.00007 2.07839 A21 1.98785 -0.00038 0.00000 -0.00032 -0.00033 1.98751 A22 2.10041 0.00045 0.00000 0.00404 0.00403 2.10444 A23 2.06295 0.00002 0.00000 0.00102 0.00101 2.06396 A24 2.06482 -0.00042 0.00000 -0.00227 -0.00229 2.06252 A25 1.00990 0.00035 0.00000 -0.00173 -0.00172 1.00819 A26 1.68791 0.00033 0.00000 0.00308 0.00308 1.69099 A27 2.46487 -0.00062 0.00000 -0.00830 -0.00831 2.45656 A28 2.07025 0.00027 0.00000 0.00282 0.00281 2.07306 A29 2.07723 -0.00030 0.00000 0.00021 0.00019 2.07742 A30 1.98607 0.00007 0.00000 0.00181 0.00180 1.98787 D1 0.76221 -0.00046 0.00000 0.00200 0.00201 0.76421 D2 -2.02354 -0.00036 0.00000 0.00020 0.00020 -2.02334 D3 3.09287 -0.00030 0.00000 0.00565 0.00567 3.09855 D4 0.30713 -0.00021 0.00000 0.00385 0.00386 0.31099 D5 -0.63074 0.00028 0.00000 0.00789 0.00790 -0.62284 D6 2.86670 0.00037 0.00000 0.00609 0.00609 2.87279 D7 -3.13759 -0.00015 0.00000 -0.00610 -0.00610 3.13950 D8 1.05627 -0.00018 0.00000 -0.00784 -0.00784 1.04844 D9 -1.43375 0.00005 0.00000 -0.00389 -0.00388 -1.43763 D10 1.43949 0.00009 0.00000 -0.01506 -0.01507 1.42442 D11 -0.64984 0.00007 0.00000 -0.01681 -0.01681 -0.66665 D12 -3.13986 0.00030 0.00000 -0.01285 -0.01286 3.13046 D13 -1.04769 0.00001 0.00000 -0.00537 -0.00538 -1.05307 D14 -3.13701 -0.00001 0.00000 -0.00712 -0.00712 3.13905 D15 0.65615 0.00022 0.00000 -0.00317 -0.00317 0.65298 D16 -0.76373 -0.00006 0.00000 -0.00052 -0.00051 -0.76424 D17 -3.10312 -0.00022 0.00000 0.00029 0.00029 -3.10283 D18 0.62888 0.00000 0.00000 -0.00502 -0.00501 0.62387 D19 2.02184 -0.00009 0.00000 0.00158 0.00159 2.02342 D20 -0.31754 -0.00025 0.00000 0.00238 0.00238 -0.31516 D21 -2.86873 -0.00003 0.00000 -0.00292 -0.00292 -2.87165 D22 3.14107 -0.00002 0.00000 0.00017 0.00016 3.14124 D23 -1.05158 0.00006 0.00000 0.00111 0.00112 -1.05046 D24 1.42970 0.00033 0.00000 0.00533 0.00534 1.43503 D25 -1.43223 -0.00012 0.00000 -0.00203 -0.00203 -1.43426 D26 0.65831 -0.00004 0.00000 -0.00108 -0.00108 0.65723 D27 3.13958 0.00023 0.00000 0.00314 0.00314 -3.14046 D28 1.05136 -0.00009 0.00000 -0.00004 -0.00005 1.05131 D29 -3.14129 -0.00001 0.00000 0.00091 0.00090 -3.14039 D30 -0.66002 0.00026 0.00000 0.00512 0.00512 -0.65489 D31 0.76337 -0.00028 0.00000 -0.00002 -0.00002 0.76335 D32 -2.02221 -0.00033 0.00000 -0.00823 -0.00824 -2.03045 D33 -0.62475 0.00026 0.00000 0.00313 0.00314 -0.62161 D34 2.87286 0.00021 0.00000 -0.00508 -0.00509 2.86778 D35 3.09885 -0.00020 0.00000 0.00460 0.00460 3.10345 D36 0.31328 -0.00025 0.00000 -0.00361 -0.00362 0.30965 D37 -0.76128 -0.00052 0.00000 -0.00438 -0.00438 -0.76566 D38 0.62288 -0.00003 0.00000 -0.00344 -0.00344 0.61944 D39 -3.11365 0.00006 0.00000 0.00586 0.00586 -3.10779 D40 2.02393 -0.00038 0.00000 0.00450 0.00449 2.02842 D41 -2.87510 0.00011 0.00000 0.00544 0.00543 -2.86966 D42 -0.32845 0.00020 0.00000 0.01474 0.01474 -0.31371 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.024530 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-2.288876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503835 -0.081502 0.451246 2 6 0 -1.121849 0.507614 -0.747022 3 6 0 -0.177744 -0.102318 -1.561736 4 6 0 0.176408 0.103449 1.562421 5 6 0 1.120647 -0.507256 0.745955 6 6 0 1.502984 0.079716 -0.453599 7 1 0 -2.207198 0.427661 1.086370 8 1 0 -1.300123 1.560719 -0.875880 9 1 0 1.304057 -1.559069 0.877946 10 1 0 1.563543 1.150686 -0.509052 11 1 0 2.212674 -0.430074 -1.081448 12 1 0 -1.566756 -1.152560 0.504577 13 1 0 0.128339 0.391193 -2.467464 14 1 0 -0.164539 -1.174467 -1.625648 15 1 0 0.161703 1.175688 1.624551 16 1 0 -0.128278 -0.389549 2.468991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388818 0.000000 3 C 2.410611 1.388205 0.000000 4 C 2.022902 2.679990 3.150893 0.000000 5 C 2.675074 2.878842 2.678662 1.389663 0.000000 6 C 3.144153 2.675621 2.021374 2.413442 1.389117 7 H 1.075801 2.132064 3.378169 2.452206 3.473399 8 H 2.121238 1.075833 2.120337 3.201420 3.573093 9 H 3.201489 3.577250 3.204669 2.122278 1.075812 10 H 3.442276 2.771553 2.389612 2.704043 2.126022 11 H 4.035232 3.479964 2.460122 3.379508 2.130231 12 H 1.074230 2.126175 2.702223 2.394832 2.774314 13 H 3.377322 2.129894 1.075911 4.040431 3.481084 14 H 2.702179 2.125517 1.074133 3.451536 2.778736 15 H 2.393989 2.778162 3.449775 1.074137 2.126923 16 H 2.461371 3.483508 4.041252 1.075988 2.131320 6 7 8 9 10 6 C 0.000000 7 H 4.032123 0.000000 8 H 3.198297 2.440702 0.000000 9 H 2.120895 4.039733 4.426142 0.000000 10 H 1.074113 4.157718 2.916038 3.055138 0.000000 11 H 1.075984 4.997040 4.042928 2.437096 1.802168 12 H 3.443822 1.801596 3.055919 2.923392 4.016362 13 H 2.458114 4.252740 2.437507 4.046925 2.544017 14 H 2.393180 3.754239 3.054987 2.927913 3.104737 15 H 2.705345 2.541825 2.921872 3.056351 2.553045 16 H 3.379757 2.627048 4.045359 2.439423 3.755440 11 12 13 14 15 11 H 0.000000 12 H 4.161918 0.000000 13 H 2.634383 3.753605 0.000000 14 H 2.549788 2.550402 1.801589 0.000000 15 H 3.755979 3.108481 4.166669 4.024109 0.000000 16 H 4.252919 2.551535 5.004399 4.169350 1.801981 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 0.934802 1.237160 -0.257914 2 6 0 1.411836 0.048142 0.278268 3 6 0 1.020366 -1.171932 -0.255851 4 6 0 -1.020414 1.173334 0.257052 5 6 0 -1.411115 -0.048257 -0.277955 6 6 0 -0.933979 -1.238560 0.256056 7 1 0 1.219330 2.169917 0.196351 8 1 0 1.802202 0.062425 1.280679 9 1 0 -1.807187 -0.062939 -1.278096 10 1 0 -0.774472 -1.302403 1.316339 11 1 0 -1.227859 -2.169059 -0.197318 12 1 0 0.778393 1.300638 -1.318798 13 1 0 1.374947 -2.079974 0.199467 14 1 0 0.869851 -1.248122 -1.316653 15 1 0 -0.867659 1.248940 1.317581 16 1 0 -1.376515 2.081262 -0.197491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919842 4.0310740 2.4710658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7534975008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 0.000478 -0.000091 -0.044223 Ang= 5.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309630 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000045649 -0.000151558 0.000671059 2 6 -0.000722456 0.000785560 0.000577625 3 6 0.000617957 -0.000705182 -0.000348816 4 6 0.000509147 -0.000371378 -0.001131553 5 6 0.000289638 0.000030566 0.000667628 6 6 -0.000218065 0.000329797 0.000102608 7 1 -0.000429647 0.000093567 -0.000433515 8 1 0.000001026 0.000045018 0.000072712 9 1 -0.000242485 -0.000067553 0.000002154 10 1 0.000299164 0.000071946 -0.000091984 11 1 -0.000115126 0.000017571 -0.000060371 12 1 -0.000011746 0.000001500 0.000151964 13 1 0.000014817 0.000030373 -0.000002383 14 1 0.000117369 -0.000105902 -0.000113587 15 1 -0.000138792 0.000051424 0.000048943 16 1 -0.000016449 -0.000055749 -0.000112486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131553 RMS 0.000353517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335596 RMS 0.000209276 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14286 0.00195 0.00966 0.02102 0.02128 Eigenvalues --- 0.02276 0.02338 0.02961 0.03273 0.03292 Eigenvalues --- 0.03698 0.03980 0.04652 0.06171 0.07132 Eigenvalues --- 0.08610 0.08762 0.09681 0.11425 0.11571 Eigenvalues --- 0.12014 0.12559 0.13951 0.15155 0.15429 Eigenvalues --- 0.15886 0.20545 0.27652 0.36033 0.36035 Eigenvalues --- 0.36047 0.36059 0.36062 0.36071 0.36096 Eigenvalues --- 0.36206 0.36369 0.36447 0.42642 0.43763 Eigenvalues --- 0.47395 0.490811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 A16 A1 D35 1 0.26893 0.25601 0.24135 0.23309 0.22667 D42 D36 D39 A10 D20 1 0.22274 0.21304 0.21234 -0.18686 0.17227 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.8575 Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.00917 0.00054 0.04652 2 R2 -0.65832 0.54495 0.00000 0.00195 3 R3 0.00173 0.00058 0.00002 0.00966 4 R4 0.00143 -0.00358 -0.00002 0.02102 5 R5 -0.03252 -0.00374 -0.00006 0.02128 6 R6 0.00000 -0.00226 0.00010 0.02276 7 R7 0.65911 -0.51777 -0.00007 0.02338 8 R8 -0.00172 0.00050 0.00008 0.02961 9 R9 -0.00143 -0.00222 0.00009 0.03273 10 R10 -0.03258 -0.03335 0.00019 0.03292 11 R11 -0.00143 -0.00286 0.00009 0.03698 12 R12 -0.00172 0.00309 0.00021 0.03980 13 R13 0.03250 0.03345 -0.00012 -0.14286 14 R14 0.00000 -0.00180 0.00013 0.06171 15 R15 0.00144 0.00229 0.00009 0.07132 16 R16 0.00172 0.00020 0.00014 0.08610 17 A1 0.07359 -0.06700 0.00033 0.08762 18 A2 -0.00221 -0.10095 -0.00022 0.09681 19 A3 -0.01430 0.04800 -0.00018 0.11425 20 A4 -0.01752 -0.04346 0.00023 0.11571 21 A5 0.00895 0.02400 0.00030 0.12014 22 A6 -0.01572 0.08062 0.00027 0.12559 23 A7 -0.00012 0.00007 0.00013 0.13951 24 A8 0.00848 -0.00301 -0.00018 0.15155 25 A9 -0.00830 0.01505 0.00010 0.15429 26 A10 -0.07333 0.10198 0.00026 0.15886 27 A11 0.00242 0.01963 -0.00004 0.20545 28 A12 0.01445 0.07585 -0.00031 0.27652 29 A13 0.01713 -0.00329 0.00004 0.36033 30 A14 -0.00901 -0.03297 0.00004 0.36035 31 A15 0.01569 -0.06885 0.00004 0.36047 32 A16 -0.07319 0.06587 -0.00002 0.36059 33 A17 -0.00890 0.00685 0.00005 0.36062 34 A18 0.01700 0.00575 -0.00004 0.36071 35 A19 0.01439 -0.01426 0.00002 0.36096 36 A20 0.00238 0.03586 0.00012 0.36206 37 A21 0.01568 -0.05059 -0.00001 0.36369 38 A22 0.00007 -0.00950 0.00008 0.36447 39 A23 -0.00820 -0.00165 -0.00007 0.42642 40 A24 0.00817 0.00978 0.00039 0.43763 41 A25 0.07334 -0.02798 -0.00055 0.47395 42 A26 0.00897 -0.01076 0.00151 0.49081 43 A27 -0.01708 -0.01795 0.000001000.00000 44 A28 -0.01427 0.11799 0.000001000.00000 45 A29 -0.00267 -0.08389 0.000001000.00000 46 A30 -0.01567 0.02608 0.000001000.00000 47 D1 0.06200 -0.07364 0.000001000.00000 48 D2 0.06345 -0.11477 0.000001000.00000 49 D3 0.05445 -0.10310 0.000001000.00000 50 D4 0.05590 -0.14422 0.000001000.00000 51 D5 -0.01060 -0.02534 0.000001000.00000 52 D6 -0.00914 -0.06647 0.000001000.00000 53 D7 -0.00008 0.00584 0.000001000.00000 54 D8 0.03928 -0.14938 0.000001000.00000 55 D9 0.08785 -0.15622 0.000001000.00000 56 D10 -0.08779 0.22678 0.000001000.00000 57 D11 -0.04844 0.07157 0.000001000.00000 58 D12 0.00014 0.06472 0.000001000.00000 59 D13 -0.03930 0.06252 0.000001000.00000 60 D14 0.00005 -0.09270 0.000001000.00000 61 D15 0.04863 -0.09954 0.000001000.00000 62 D16 0.06158 -0.03348 0.000001000.00000 63 D17 0.05390 -0.03947 0.000001000.00000 64 D18 -0.01102 -0.06591 0.000001000.00000 65 D19 0.06345 0.00405 0.000001000.00000 66 D20 0.05577 -0.00194 0.000001000.00000 67 D21 -0.00915 -0.02838 0.000001000.00000 68 D22 -0.00018 -0.00677 0.000001000.00000 69 D23 0.03930 -0.04311 0.000001000.00000 70 D24 0.08781 -0.13862 0.000001000.00000 71 D25 -0.08801 0.14351 0.000001000.00000 72 D26 -0.04852 0.10716 0.000001000.00000 73 D27 -0.00001 0.01165 0.000001000.00000 74 D28 -0.03951 -0.09739 0.000001000.00000 75 D29 -0.00003 -0.13373 0.000001000.00000 76 D30 0.04848 -0.22924 0.000001000.00000 77 D31 -0.06153 0.01977 0.000001000.00000 78 D32 -0.06325 0.02220 0.000001000.00000 79 D33 0.01104 -0.04494 0.000001000.00000 80 D34 0.00933 -0.04251 0.000001000.00000 81 D35 -0.05384 0.02497 0.000001000.00000 82 D36 -0.05555 0.02740 0.000001000.00000 83 D37 -0.06197 0.05671 0.000001000.00000 84 D38 0.01055 -0.06477 0.000001000.00000 85 D39 -0.05430 0.05411 0.000001000.00000 86 D40 -0.06344 0.05206 0.000001000.00000 87 D41 0.00908 -0.06943 0.000001000.00000 88 D42 -0.05576 0.04946 0.000001000.00000 RFO step: Lambda0=4.652499158D-02 Lambda=-1.49198591D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.04476504 RMS(Int)= 0.00076133 Iteration 2 RMS(Cart)= 0.00077093 RMS(Int)= 0.00038564 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00038564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62449 0.00017 0.00000 0.00301 0.00318 2.62767 R2 5.94159 0.00040 0.00000 -0.20267 -0.20276 5.73883 R3 2.03297 0.00007 0.00000 -0.00023 -0.00023 2.03274 R4 2.03000 0.00001 0.00000 0.00132 0.00132 2.03132 R5 2.62333 0.00134 0.00000 0.00187 0.00229 2.62562 R6 2.03303 0.00004 0.00000 0.00085 0.00085 2.03388 R7 5.95432 -0.00034 0.00000 0.19250 0.19207 6.14639 R8 2.03318 0.00002 0.00000 -0.00018 -0.00018 2.03299 R9 2.02982 0.00011 0.00000 0.00085 0.00085 2.03067 R10 2.62608 -0.00090 0.00000 0.01201 0.01243 2.63851 R11 2.02983 0.00006 0.00000 0.00105 0.00105 2.03088 R12 2.03332 -0.00006 0.00000 -0.00116 -0.00116 2.03216 R13 2.62505 -0.00009 0.00000 -0.01196 -0.01178 2.61327 R14 2.03299 0.00002 0.00000 0.00067 0.00067 2.03366 R15 2.02978 0.00009 0.00000 -0.00082 -0.00082 2.02896 R16 2.03331 -0.00005 0.00000 -0.00007 -0.00007 2.03324 A1 1.00856 -0.00005 0.00000 0.02417 0.02377 1.03233 A2 2.08109 -0.00002 0.00000 0.03800 0.03746 2.11855 A3 2.07359 0.00004 0.00000 -0.01775 -0.01786 2.05573 A4 2.45102 0.00020 0.00000 0.01596 0.01431 2.46533 A5 1.69252 0.00002 0.00000 -0.00884 -0.00836 1.68416 A6 1.98699 -0.00011 0.00000 -0.03000 -0.02970 1.95729 A7 2.10255 0.00000 0.00000 -0.00003 0.00072 2.10327 A8 2.06348 -0.00007 0.00000 0.00113 0.00063 2.06410 A9 2.06291 0.00008 0.00000 -0.00563 -0.00590 2.05701 A10 1.00729 0.00001 0.00000 -0.03734 -0.03698 0.97030 A11 2.07830 -0.00005 0.00000 -0.00749 -0.00766 2.07064 A12 2.07355 0.00012 0.00000 -0.02839 -0.02822 2.04533 A13 2.45396 -0.00005 0.00000 0.00117 0.00032 2.45429 A14 1.69391 0.00008 0.00000 0.01247 0.01136 1.70527 A15 1.98696 -0.00005 0.00000 0.02550 0.02494 2.01191 A16 1.00644 0.00013 0.00000 -0.02528 -0.02516 0.98128 A17 1.69209 0.00003 0.00000 -0.00251 -0.00253 1.68957 A18 2.45538 -0.00012 0.00000 -0.00231 -0.00274 2.45264 A19 2.07370 0.00013 0.00000 0.00541 0.00511 2.07880 A20 2.07839 -0.00014 0.00000 -0.01290 -0.01297 2.06541 A21 1.98751 0.00002 0.00000 0.01883 0.01887 2.00638 A22 2.10444 -0.00025 0.00000 0.00362 0.00387 2.10831 A23 2.06396 -0.00007 0.00000 0.00059 0.00057 2.06453 A24 2.06252 0.00025 0.00000 -0.00371 -0.00391 2.05861 A25 1.00819 0.00008 0.00000 0.01094 0.01113 1.01931 A26 1.69099 0.00015 0.00000 0.00419 0.00498 1.69596 A27 2.45656 -0.00007 0.00000 0.00670 0.00585 2.46240 A28 2.07306 0.00024 0.00000 -0.04403 -0.04443 2.02863 A29 2.07742 -0.00017 0.00000 0.03091 0.03070 2.10812 A30 1.98787 -0.00010 0.00000 -0.00976 -0.00985 1.97802 D1 0.76421 0.00000 0.00000 0.02708 0.02689 0.79110 D2 -2.02334 -0.00005 0.00000 0.04243 0.04212 -1.98123 D3 3.09855 0.00023 0.00000 0.03751 0.03842 3.13697 D4 0.31099 0.00018 0.00000 0.05285 0.05365 0.36464 D5 -0.62284 0.00004 0.00000 0.00958 0.00972 -0.61312 D6 2.87279 -0.00001 0.00000 0.02493 0.02495 2.89774 D7 3.13950 0.00012 0.00000 -0.00242 -0.00250 3.13701 D8 1.04844 -0.00005 0.00000 0.05574 0.05590 1.10433 D9 -1.43763 -0.00003 0.00000 0.05798 0.05818 -1.37945 D10 1.42442 0.00031 0.00000 -0.08458 -0.08499 1.33942 D11 -0.66665 0.00013 0.00000 -0.02643 -0.02660 -0.69325 D12 3.13046 0.00015 0.00000 -0.02418 -0.02432 3.10615 D13 -1.05307 0.00017 0.00000 -0.02326 -0.02339 -1.07645 D14 3.13905 0.00000 0.00000 0.03489 0.03501 -3.10913 D15 0.65298 0.00002 0.00000 0.03714 0.03729 0.69027 D16 -0.76424 -0.00003 0.00000 0.01203 0.01236 -0.75188 D17 -3.10283 0.00000 0.00000 0.01416 0.01389 -3.08894 D18 0.62387 -0.00001 0.00000 0.02490 0.02511 0.64897 D19 2.02342 -0.00001 0.00000 -0.00197 -0.00152 2.02191 D20 -0.31516 0.00003 0.00000 0.00016 0.00001 -0.31515 D21 -2.87165 0.00001 0.00000 0.01090 0.01123 -2.86042 D22 3.14124 0.00000 0.00000 0.00230 0.00230 -3.13965 D23 -1.05046 0.00010 0.00000 0.01609 0.01627 -1.03419 D24 1.43503 0.00003 0.00000 0.05143 0.05140 1.48644 D25 -1.43426 -0.00005 0.00000 -0.05321 -0.05326 -1.48752 D26 0.65723 0.00006 0.00000 -0.03941 -0.03929 0.61795 D27 -3.14046 -0.00002 0.00000 -0.00408 -0.00415 3.13857 D28 1.05131 -0.00009 0.00000 0.03648 0.03644 1.08774 D29 -3.14039 0.00001 0.00000 0.05028 0.05041 -3.08998 D30 -0.65489 -0.00006 0.00000 0.08561 0.08554 -0.56935 D31 0.76335 -0.00004 0.00000 -0.00761 -0.00800 0.75535 D32 -2.03045 0.00014 0.00000 -0.00845 -0.00894 -2.03940 D33 -0.62161 -0.00007 0.00000 0.01702 0.01694 -0.60466 D34 2.86778 0.00010 0.00000 0.01617 0.01600 2.88378 D35 3.10345 -0.00010 0.00000 -0.01003 -0.00975 3.09370 D36 0.30965 0.00007 0.00000 -0.01087 -0.01070 0.29896 D37 -0.76566 0.00017 0.00000 -0.02156 -0.02156 -0.78722 D38 0.61944 0.00025 0.00000 0.02436 0.02395 0.64340 D39 -3.10779 0.00018 0.00000 -0.02080 -0.02123 -3.12902 D40 2.02842 -0.00007 0.00000 -0.01988 -0.01976 2.00866 D41 -2.86966 0.00001 0.00000 0.02604 0.02576 -2.84390 D42 -0.31371 -0.00006 0.00000 -0.01912 -0.01943 -0.33314 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.122095 0.001800 NO RMS Displacement 0.044971 0.001200 NO Predicted change in Energy= 3.415755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443846 -0.080383 0.438372 2 6 0 -1.094185 0.504696 -0.773616 3 6 0 -0.182240 -0.115133 -1.618984 4 6 0 0.169305 0.123829 1.605652 5 6 0 1.095655 -0.500369 0.767952 6 6 0 1.460234 0.073199 -0.436404 7 1 0 -2.145043 0.389137 1.105429 8 1 0 -1.252438 1.562524 -0.893346 9 1 0 1.273611 -1.553547 0.899421 10 1 0 1.540548 1.143814 -0.447136 11 1 0 2.165422 -0.413586 -1.087102 12 1 0 -1.502147 -1.152974 0.478648 13 1 0 0.103930 0.387356 -2.526170 14 1 0 -0.220097 -1.187274 -1.680716 15 1 0 0.150652 1.197154 1.656590 16 1 0 -0.119329 -0.378511 2.511619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390502 0.000000 3 C 2.413622 1.389416 0.000000 4 C 2.001625 2.720732 3.252532 0.000000 5 C 2.595010 2.860417 2.734755 1.396241 0.000000 6 C 3.036857 2.612461 2.032654 2.416413 1.382884 7 H 1.075682 2.156030 3.395484 2.382608 3.377461 8 H 2.123500 1.076281 2.118114 3.214995 3.539630 9 H 3.125276 3.555541 3.245135 2.128812 1.076168 10 H 3.345054 2.730728 2.434373 2.671070 2.092296 11 H 3.932545 3.400963 2.425591 3.394734 2.143165 12 H 1.074929 2.117184 2.686881 2.386234 2.694098 13 H 3.376818 2.126192 1.075813 4.140734 3.552860 14 H 2.685760 2.109413 1.074584 3.559612 2.863393 15 H 2.378777 2.816917 3.544333 1.074695 2.136420 16 H 2.478221 3.538809 4.139470 1.075375 2.128712 6 7 8 9 10 6 C 0.000000 7 H 3.933839 0.000000 8 H 3.128174 2.483683 0.000000 9 H 2.113187 3.937468 4.393727 0.000000 10 H 1.073677 4.069837 2.859230 3.026587 0.000000 11 H 1.075945 4.902211 3.952761 2.457868 1.795973 12 H 3.334144 1.784454 3.052647 2.835901 3.923047 13 H 2.511051 4.271580 2.426287 4.107302 2.637894 14 H 2.441437 3.735384 3.040899 3.003735 3.171050 15 H 2.712730 2.495374 2.933315 3.066055 2.521967 16 H 3.374893 2.582668 4.079870 2.433141 3.718454 11 12 13 14 15 11 H 0.000000 12 H 4.055777 0.000000 13 H 2.638593 3.739121 0.000000 14 H 2.577144 2.511510 1.816382 0.000000 15 H 3.765850 3.105220 4.260685 4.118321 0.000000 16 H 4.262877 2.577780 5.100561 4.270823 1.812921 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 0.116043 1.484939 -0.260930 2 6 0 1.173253 0.767380 0.287622 3 6 0 1.545808 -0.459581 -0.247399 4 6 0 -1.530900 0.469596 0.252062 5 6 0 -1.171227 -0.768159 -0.284672 6 6 0 -0.127880 -1.497782 0.255187 7 1 0 -0.186965 2.434058 0.144595 8 1 0 1.464415 0.983418 1.300999 9 1 0 -1.479931 -0.997318 -1.289822 10 1 0 -0.023595 -1.458003 1.323047 11 1 0 0.156568 -2.446245 -0.165723 12 1 0 -0.023829 1.435957 -1.325594 13 1 0 2.335618 -1.012040 0.230474 14 1 0 1.492576 -0.566066 -1.315368 15 1 0 -1.446776 0.624006 1.312275 16 1 0 -2.318661 1.023872 -0.226103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6706915 3.9933444 2.4826796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0423089332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960708 0.004874 0.004641 -0.277481 Ang= 32.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615707086 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.006943713 -0.005026196 0.007253926 2 6 -0.003019756 0.005642809 0.001096722 3 6 -0.009179877 0.002464060 0.010824968 4 6 0.003095076 -0.003864514 -0.014694440 5 6 0.003934003 -0.004968943 0.002219295 6 6 0.010306028 0.004050925 -0.002302090 7 1 -0.002772372 0.003360867 -0.004773490 8 1 -0.000602880 -0.000027812 0.000194048 9 1 -0.001365740 -0.000105797 0.001226844 10 1 -0.002384519 0.001633222 -0.005641450 11 1 0.001217744 -0.001846643 0.003104659 12 1 0.000314121 -0.000565382 -0.000092321 13 1 0.002961542 -0.001149379 0.000945153 14 1 0.005615501 -0.000114675 -0.000603675 15 1 0.000955596 -0.000568977 0.001294326 16 1 -0.002130755 0.001086435 -0.000052474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014694440 RMS 0.004428740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012905433 RMS 0.002378043 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13918 0.00272 0.00546 0.02039 0.02149 Eigenvalues --- 0.02254 0.02348 0.02910 0.03102 0.03272 Eigenvalues --- 0.03489 0.03935 0.04645 0.06213 0.07216 Eigenvalues --- 0.08556 0.09256 0.09770 0.11452 0.11787 Eigenvalues --- 0.12021 0.12586 0.14027 0.15215 0.15403 Eigenvalues --- 0.15817 0.20518 0.27737 0.36035 0.36038 Eigenvalues --- 0.36049 0.36059 0.36064 0.36071 0.36096 Eigenvalues --- 0.36212 0.36369 0.36450 0.42569 0.43857 Eigenvalues --- 0.47425 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 A16 A1 D35 1 0.27635 0.26320 0.23585 0.23419 0.22393 D42 D36 D39 A10 D20 1 0.22044 0.20875 0.20804 -0.19022 0.16765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03219 0.12834 0.00141 -0.13918 2 R2 -0.64477 -0.04000 -0.00022 0.00272 3 R3 0.00182 0.00327 0.00008 0.00546 4 R4 0.00155 0.00357 -0.00113 0.02039 5 R5 -0.03261 -0.14415 0.00056 0.02149 6 R6 0.00002 -0.00126 -0.00065 0.02254 7 R7 0.67117 0.05774 -0.00091 0.02348 8 R8 -0.00164 -0.00104 -0.00171 0.02910 9 R9 -0.00132 -0.00804 0.00500 0.03102 10 R10 -0.03222 0.12463 -0.00029 0.03272 11 R11 -0.00132 0.00358 0.00328 0.03489 12 R12 -0.00163 0.00281 -0.00309 0.03935 13 R13 0.03271 -0.15101 -0.01217 0.04645 14 R14 0.00002 -0.00125 0.00193 0.06213 15 R15 0.00158 -0.00883 -0.00414 0.07216 16 R16 0.00181 -0.00134 0.00259 0.08556 17 A1 0.07586 0.23419 0.00735 0.09256 18 A2 -0.00480 -0.14199 -0.00421 0.09770 19 A3 -0.01306 -0.03583 0.00501 0.11452 20 A4 -0.02285 0.06506 0.00737 0.11787 21 A5 0.01102 -0.01976 -0.00499 0.12021 22 A6 -0.01567 -0.00063 0.00056 0.12586 23 A7 -0.00003 0.00577 -0.00416 0.14027 24 A8 0.00929 -0.00736 0.00388 0.15215 25 A9 -0.00749 0.00558 0.00276 0.15403 26 A10 -0.06990 -0.19022 -0.00160 0.15817 27 A11 0.00069 0.05807 -0.00161 0.20518 28 A12 0.01679 0.05201 -0.00404 0.27737 29 A13 0.01438 0.02146 0.00015 0.36035 30 A14 -0.01129 -0.06829 -0.00100 0.36038 31 A15 0.01588 0.04042 0.00100 0.36049 32 A16 -0.06956 0.23585 0.00035 0.36059 33 A17 -0.00873 -0.00856 -0.00071 0.36064 34 A18 0.01434 0.04934 -0.00014 0.36071 35 A19 0.01461 -0.02605 0.00021 0.36096 36 A20 0.00030 -0.13779 0.00155 0.36212 37 A21 0.01568 -0.00136 -0.00009 0.36369 38 A22 -0.00097 -0.02561 0.00067 0.36450 39 A23 -0.00657 0.00728 -0.00192 0.42569 40 A24 0.00908 0.02164 -0.00362 0.43857 41 A25 0.07657 -0.16166 -0.00238 0.47425 42 A26 0.01238 -0.06601 0.00167 0.49083 43 A27 -0.02146 -0.00214 0.000001000.00000 44 A28 -0.01434 0.04376 0.000001000.00000 45 A29 -0.00495 0.09762 0.000001000.00000 46 A30 -0.01589 0.02169 0.000001000.00000 47 D1 0.06909 0.10175 0.000001000.00000 48 D2 0.06526 0.08859 0.000001000.00000 49 D3 0.06330 0.27635 0.000001000.00000 50 D4 0.05948 0.26320 0.000001000.00000 51 D5 -0.00275 -0.04556 0.000001000.00000 52 D6 -0.00658 -0.05872 0.000001000.00000 53 D7 -0.00074 0.07575 0.000001000.00000 54 D8 0.03667 -0.04414 0.000001000.00000 55 D9 0.08668 0.05196 0.000001000.00000 56 D10 -0.08692 0.06125 0.000001000.00000 57 D11 -0.04951 -0.05864 0.000001000.00000 58 D12 0.00051 0.03745 0.000001000.00000 59 D13 -0.03784 -0.00022 0.000001000.00000 60 D14 -0.00043 -0.12011 0.000001000.00000 61 D15 0.04958 -0.02402 0.000001000.00000 62 D16 0.05597 0.13983 0.000001000.00000 63 D17 0.04568 0.15721 0.000001000.00000 64 D18 -0.01729 -0.11595 0.000001000.00000 65 D19 0.06322 0.15027 0.000001000.00000 66 D20 0.05294 0.16765 0.000001000.00000 67 D21 -0.01004 -0.10551 0.000001000.00000 68 D22 0.00037 0.08201 0.000001000.00000 69 D23 0.04242 -0.00470 0.000001000.00000 70 D24 0.08873 0.06653 0.000001000.00000 71 D25 -0.08846 -0.05481 0.000001000.00000 72 D26 -0.04642 -0.14152 0.000001000.00000 73 D27 -0.00010 -0.07030 0.000001000.00000 74 D28 -0.04275 -0.06951 0.000001000.00000 75 D29 -0.00070 -0.15622 0.000001000.00000 76 D30 0.04562 -0.08500 0.000001000.00000 77 D31 -0.05594 0.08344 0.000001000.00000 78 D32 -0.06271 0.06825 0.000001000.00000 79 D33 0.01755 -0.09356 0.000001000.00000 80 D34 0.01079 -0.10874 0.000001000.00000 81 D35 -0.04598 0.22393 0.000001000.00000 82 D36 -0.05275 0.20875 0.000001000.00000 83 D37 -0.06901 0.14059 0.000001000.00000 84 D38 0.00187 -0.07068 0.000001000.00000 85 D39 -0.06254 0.20804 0.000001000.00000 86 D40 -0.06527 0.15300 0.000001000.00000 87 D41 0.00561 -0.05828 0.000001000.00000 88 D42 -0.05880 0.22044 0.000001000.00000 RFO step: Lambda0=1.433708582D-05 Lambda=-6.44923606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04124757 RMS(Int)= 0.00054938 Iteration 2 RMS(Cart)= 0.00050774 RMS(Int)= 0.00029572 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62767 -0.00218 0.00000 -0.00329 -0.00321 2.62446 R2 5.73883 0.01291 0.00000 0.18440 0.18433 5.92316 R3 2.03274 0.00031 0.00000 0.00050 0.00050 2.03324 R4 2.03132 0.00054 0.00000 -0.00111 -0.00111 2.03021 R5 2.62562 -0.00017 0.00000 0.00051 0.00084 2.62646 R6 2.03388 0.00004 0.00000 -0.00073 -0.00073 2.03315 R7 6.14639 -0.00843 0.00000 -0.16955 -0.16984 5.97656 R8 2.03299 -0.00055 0.00000 -0.00005 -0.00005 2.03294 R9 2.03067 -0.00005 0.00000 -0.00054 -0.00054 2.03013 R10 2.63851 -0.00334 0.00000 -0.01373 -0.01341 2.62511 R11 2.03088 -0.00052 0.00000 -0.00120 -0.00120 2.02968 R12 2.03216 0.00002 0.00000 0.00101 0.00101 2.03318 R13 2.61327 0.00050 0.00000 0.01036 0.01044 2.62371 R14 2.03366 0.00003 0.00000 -0.00054 -0.00054 2.03312 R15 2.02896 0.00151 0.00000 0.00133 0.00133 2.03029 R16 2.03324 -0.00024 0.00000 -0.00007 -0.00007 2.03317 A1 1.03233 0.00104 0.00000 -0.02086 -0.02105 1.01128 A2 2.11855 -0.00314 0.00000 -0.03277 -0.03294 2.08561 A3 2.05573 0.00157 0.00000 0.01696 0.01681 2.07254 A4 2.46533 0.00184 0.00000 -0.00673 -0.00801 2.45732 A5 1.68416 -0.00126 0.00000 0.00577 0.00611 1.69027 A6 1.95729 0.00077 0.00000 0.02385 0.02397 1.98126 A7 2.10327 -0.00074 0.00000 -0.00273 -0.00221 2.10105 A8 2.06410 -0.00004 0.00000 -0.00076 -0.00109 2.06301 A9 2.05701 0.00063 0.00000 0.00589 0.00573 2.06274 A10 0.97030 0.00393 0.00000 0.03490 0.03520 1.00550 A11 2.07064 -0.00196 0.00000 0.00635 0.00621 2.07685 A12 2.04533 0.00238 0.00000 0.02466 0.02483 2.07016 A13 2.45429 -0.00109 0.00000 -0.00006 -0.00079 2.45349 A14 1.70527 -0.00085 0.00000 -0.01141 -0.01235 1.69292 A15 2.01191 -0.00006 0.00000 -0.02017 -0.02067 1.99124 A16 0.98128 0.00367 0.00000 0.02397 0.02422 1.00550 A17 1.68957 -0.00053 0.00000 0.00624 0.00615 1.69572 A18 2.45264 -0.00043 0.00000 -0.00231 -0.00255 2.45009 A19 2.07880 0.00070 0.00000 -0.00096 -0.00128 2.07753 A20 2.06541 -0.00195 0.00000 0.00582 0.00582 2.07123 A21 2.00638 0.00020 0.00000 -0.01490 -0.01488 1.99150 A22 2.10831 -0.00091 0.00000 -0.00339 -0.00323 2.10508 A23 2.06453 -0.00128 0.00000 -0.00320 -0.00319 2.06135 A24 2.05861 0.00186 0.00000 0.00498 0.00482 2.06343 A25 1.01931 0.00155 0.00000 -0.00640 -0.00632 1.01299 A26 1.69596 -0.00117 0.00000 -0.00620 -0.00557 1.69039 A27 2.46240 0.00088 0.00000 -0.00322 -0.00384 2.45856 A28 2.02863 0.00371 0.00000 0.04399 0.04372 2.07235 A29 2.10812 -0.00293 0.00000 -0.02907 -0.02914 2.07898 A30 1.97802 -0.00022 0.00000 0.00664 0.00652 1.98454 D1 0.79110 -0.00247 0.00000 -0.02328 -0.02341 0.76769 D2 -1.98123 -0.00215 0.00000 -0.03179 -0.03201 -2.01324 D3 3.13697 0.00076 0.00000 -0.02912 -0.02843 3.10854 D4 0.36464 0.00108 0.00000 -0.03762 -0.03703 0.32761 D5 -0.61312 -0.00036 0.00000 -0.00592 -0.00579 -0.61891 D6 2.89774 -0.00004 0.00000 -0.01442 -0.01439 2.88335 D7 3.13701 0.00005 0.00000 0.00139 0.00133 3.13834 D8 1.10433 -0.00482 0.00000 -0.05570 -0.05554 1.04879 D9 -1.37945 -0.00331 0.00000 -0.05227 -0.05216 -1.43162 D10 1.33942 0.00458 0.00000 0.07644 0.07618 1.41560 D11 -0.69325 -0.00030 0.00000 0.01935 0.01930 -0.67395 D12 3.10615 0.00121 0.00000 0.02277 0.02268 3.12883 D13 -1.07645 0.00249 0.00000 0.02195 0.02184 -1.05461 D14 -3.10913 -0.00239 0.00000 -0.03514 -0.03503 3.13902 D15 0.69027 -0.00088 0.00000 -0.03172 -0.03165 0.65862 D16 -0.75188 0.00045 0.00000 -0.01073 -0.01045 -0.76233 D17 -3.08894 0.00055 0.00000 -0.01141 -0.01163 -3.10057 D18 0.64897 -0.00007 0.00000 -0.02338 -0.02322 0.62576 D19 2.02191 -0.00001 0.00000 -0.00362 -0.00325 2.01865 D20 -0.31515 0.00009 0.00000 -0.00430 -0.00443 -0.31958 D21 -2.86042 -0.00053 0.00000 -0.01627 -0.01602 -2.87644 D22 -3.13965 0.00001 0.00000 0.00386 0.00381 -3.13584 D23 -1.03419 0.00030 0.00000 -0.00791 -0.00773 -1.04192 D24 1.48644 -0.00122 0.00000 -0.03500 -0.03499 1.45145 D25 -1.48752 0.00195 0.00000 0.05528 0.05517 -1.43234 D26 0.61795 0.00224 0.00000 0.04352 0.04363 0.66158 D27 3.13857 0.00072 0.00000 0.01643 0.01637 -3.12824 D28 1.08774 -0.00269 0.00000 -0.02723 -0.02729 1.06045 D29 -3.08998 -0.00240 0.00000 -0.03899 -0.03883 -3.12881 D30 -0.56935 -0.00393 0.00000 -0.06609 -0.06609 -0.63544 D31 0.75535 -0.00075 0.00000 0.00462 0.00431 0.75966 D32 -2.03940 -0.00004 0.00000 0.00885 0.00847 -2.03092 D33 -0.60466 -0.00206 0.00000 -0.02196 -0.02207 -0.62674 D34 2.88378 -0.00135 0.00000 -0.01773 -0.01791 2.86586 D35 3.09370 -0.00010 0.00000 0.00195 0.00210 3.09580 D36 0.29896 0.00061 0.00000 0.00618 0.00626 0.30522 D37 -0.78722 0.00251 0.00000 0.02380 0.02375 -0.76347 D38 0.64340 -0.00068 0.00000 -0.01846 -0.01881 0.62459 D39 -3.12902 0.00029 0.00000 0.02105 0.02076 -3.10826 D40 2.00866 0.00120 0.00000 0.01802 0.01804 2.02670 D41 -2.84390 -0.00199 0.00000 -0.02425 -0.02452 -2.86842 D42 -0.33314 -0.00102 0.00000 0.01526 0.01505 -0.31808 Item Value Threshold Converged? Maximum Force 0.012905 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.117130 0.001800 NO RMS Displacement 0.041313 0.001200 NO Predicted change in Energy=-3.569589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499924 -0.078115 0.448643 2 6 0 -1.120553 0.509403 -0.751220 3 6 0 -0.179112 -0.105370 -1.568203 4 6 0 0.177449 0.103814 1.567322 5 6 0 1.121576 -0.504738 0.749998 6 6 0 1.498211 0.079719 -0.451766 7 1 0 -2.207026 0.425049 1.084637 8 1 0 -1.291506 1.564116 -0.877338 9 1 0 1.305861 -1.556181 0.884267 10 1 0 1.558750 1.150885 -0.508629 11 1 0 2.208494 -0.427673 -1.080758 12 1 0 -1.561122 -1.149344 0.502842 13 1 0 0.126680 0.387807 -2.474065 14 1 0 -0.173067 -1.177909 -1.629340 15 1 0 0.158219 1.175695 1.632981 16 1 0 -0.122897 -0.397223 2.470838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388802 0.000000 3 C 2.411006 1.389862 0.000000 4 C 2.024382 2.687926 3.162659 0.000000 5 C 2.673029 2.882582 2.687999 1.389147 0.000000 6 C 3.134399 2.670622 2.023388 2.412822 1.388410 7 H 1.075944 2.134927 3.381026 2.453955 3.472186 8 H 2.120987 1.075895 2.121768 3.204164 3.570902 9 H 3.201075 3.581751 3.213193 2.120251 1.075882 10 H 3.432535 2.765685 2.391869 2.704427 2.125171 11 H 4.026614 3.474084 2.458077 3.379342 2.130493 12 H 1.074343 2.125609 2.699825 2.392938 2.770102 13 H 3.377151 2.130392 1.075788 4.051671 3.490134 14 H 2.699649 2.125052 1.074297 3.461838 2.791148 15 H 2.392516 2.786326 3.464462 1.074062 2.128748 16 H 2.467247 3.492699 4.049961 1.075912 2.126396 6 7 8 9 10 6 C 0.000000 7 H 4.025986 0.000000 8 H 3.188583 2.446425 0.000000 9 H 2.120885 4.038044 4.425587 0.000000 10 H 1.074381 4.152879 2.903560 3.054885 0.000000 11 H 1.075909 4.991281 4.032195 2.439180 1.800373 12 H 3.432402 1.798441 3.056216 2.920718 4.005961 13 H 2.462865 4.255811 2.438133 4.055607 2.548735 14 H 2.400308 3.751284 3.055342 2.940840 3.111023 15 H 2.709781 2.541364 2.924769 3.056273 2.559023 16 H 3.375956 2.634630 4.052502 2.429350 3.755236 11 12 13 14 15 11 H 0.000000 12 H 4.151939 0.000000 13 H 2.634437 3.751464 0.000000 14 H 2.556488 2.544348 1.804127 0.000000 15 H 3.760159 3.104698 4.182055 4.036327 0.000000 16 H 4.248546 2.550918 5.013045 4.174139 1.804190 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 0.817315 1.312707 -0.256462 2 6 0 1.403247 0.173491 0.279862 3 6 0 1.127693 -1.078238 -0.257691 4 6 0 -1.127409 1.079092 0.255003 5 6 0 -1.403740 -0.174442 -0.276056 6 6 0 -0.815034 -1.313424 0.256700 7 1 0 1.016557 2.271180 0.189955 8 1 0 1.783130 0.222365 1.285272 9 1 0 -1.798308 -0.225678 -1.275662 10 1 0 -0.650023 -1.361747 1.317234 11 1 0 -1.021855 -2.268778 -0.192859 12 1 0 0.654503 1.359432 -1.317368 13 1 0 1.563623 -1.949314 0.198938 14 1 0 0.988862 -1.162851 -1.319613 15 1 0 -0.981755 1.175682 1.314750 16 1 0 -1.567166 1.944597 -0.208787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941037 4.0222441 2.4682763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6749526004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972323 -0.004161 -0.004567 0.233557 Ang= -27.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619254940 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.001085729 -0.001202134 0.000963889 2 6 0.000311623 0.000411388 0.000934035 3 6 -0.000417403 0.000176013 0.001900026 4 6 0.000561570 -0.000484126 -0.001393649 5 6 -0.000335285 -0.000497596 0.000140513 6 6 0.000959324 0.000942665 -0.001393755 7 1 -0.000034063 0.000708466 -0.000628882 8 1 -0.000285887 -0.000060360 -0.000203368 9 1 -0.000099293 -0.000038566 -0.000139044 10 1 0.000020965 -0.000036669 -0.000117805 11 1 0.000070472 -0.000227825 0.000122986 12 1 -0.000001608 -0.000064641 -0.000184933 13 1 0.000322087 -0.000187760 -0.000016110 14 1 0.000606529 0.000061707 -0.000253221 15 1 0.000035983 -0.000016625 0.000149652 16 1 -0.000629282 0.000516064 0.000119668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900026 RMS 0.000605324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745004 RMS 0.000310453 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13481 0.00693 0.01000 0.01955 0.02093 Eigenvalues --- 0.02242 0.02375 0.02948 0.03062 0.03341 Eigenvalues --- 0.03529 0.03931 0.04661 0.06032 0.07175 Eigenvalues --- 0.08540 0.08941 0.09660 0.11476 0.11755 Eigenvalues --- 0.12283 0.12490 0.14169 0.15240 0.15396 Eigenvalues --- 0.15924 0.20021 0.27812 0.36035 0.36037 Eigenvalues --- 0.36050 0.36059 0.36064 0.36071 0.36096 Eigenvalues --- 0.36216 0.36369 0.36453 0.42653 0.43871 Eigenvalues --- 0.47546 0.490981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D4 A16 A1 D35 1 0.26292 0.24550 0.23942 0.23828 0.23437 D36 D42 D39 A10 D20 1 0.22792 0.20281 0.19907 -0.19113 0.18113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03270 0.12594 -0.00093 -0.13481 2 R2 -0.65694 -0.05283 0.00016 0.00693 3 R3 0.00174 0.00353 -0.00026 0.01000 4 R4 0.00145 0.00377 -0.00034 0.01955 5 R5 -0.03263 -0.14204 -0.00020 0.02093 6 R6 0.00000 -0.00088 -0.00014 0.02242 7 R7 0.66044 0.05964 -0.00044 0.02375 8 R8 -0.00171 -0.00081 -0.00074 0.02948 9 R9 -0.00141 -0.00745 0.00089 0.03062 10 R10 -0.03235 0.12146 -0.00009 0.03341 11 R11 -0.00141 0.00364 0.00030 0.03529 12 R12 -0.00171 0.00233 0.00026 0.03931 13 R13 0.03247 -0.14984 -0.00150 0.04661 14 R14 0.00000 -0.00110 0.00045 0.06032 15 R15 0.00145 -0.00767 -0.00038 0.07175 16 R16 0.00173 -0.00159 0.00029 0.08540 17 A1 0.07384 0.23828 -0.00093 0.08941 18 A2 -0.00287 -0.13872 -0.00016 0.09660 19 A3 -0.01406 -0.03381 0.00016 0.11476 20 A4 -0.01800 0.06552 -0.00004 0.11755 21 A5 0.00905 -0.02101 0.00004 0.12283 22 A6 -0.01565 -0.00227 0.00012 0.12490 23 A7 0.00005 0.00502 0.00039 0.14169 24 A8 0.00869 -0.00621 0.00006 0.15240 25 A9 -0.00849 0.00642 0.00002 0.15396 26 A10 -0.07318 -0.19113 -0.00015 0.15924 27 A11 0.00230 0.04649 0.00046 0.20021 28 A12 0.01455 0.05358 0.00038 0.27812 29 A13 0.01689 0.02018 -0.00002 0.36035 30 A14 -0.00920 -0.05202 -0.00007 0.36037 31 A15 0.01575 0.03650 -0.00004 0.36050 32 A16 -0.07301 0.23942 0.00000 0.36059 33 A17 -0.00866 -0.02197 -0.00001 0.36064 34 A18 0.01641 0.06415 0.00005 0.36071 35 A19 0.01470 -0.03536 0.00006 0.36096 36 A20 0.00195 -0.13160 -0.00003 0.36216 37 A21 0.01569 -0.00506 0.00000 0.36369 38 A22 -0.00006 -0.03280 0.00004 0.36453 39 A23 -0.00824 0.00975 0.00011 0.42653 40 A24 0.00851 0.02352 0.00015 0.43871 41 A25 0.07374 -0.16265 0.00120 0.47546 42 A26 0.00894 -0.05784 0.00002 0.49098 43 A27 -0.01739 0.00162 0.000001000.00000 44 A28 -0.01442 0.03167 0.000001000.00000 45 A29 -0.00292 0.09342 0.000001000.00000 46 A30 -0.01566 0.01891 0.000001000.00000 47 D1 0.06270 0.09674 0.000001000.00000 48 D2 0.06365 0.07933 0.000001000.00000 49 D3 0.05548 0.26292 0.000001000.00000 50 D4 0.05644 0.24550 0.000001000.00000 51 D5 -0.00983 -0.06047 0.000001000.00000 52 D6 -0.00887 -0.07788 0.000001000.00000 53 D7 -0.00016 0.08654 0.000001000.00000 54 D8 0.03899 -0.02444 0.000001000.00000 55 D9 0.08788 0.05239 0.000001000.00000 56 D10 -0.08796 0.07111 0.000001000.00000 57 D11 -0.04881 -0.03987 0.000001000.00000 58 D12 0.00008 0.03696 0.000001000.00000 59 D13 -0.03918 0.00729 0.000001000.00000 60 D14 -0.00003 -0.10369 0.000001000.00000 61 D15 0.04886 -0.02686 0.000001000.00000 62 D16 0.06086 0.14405 0.000001000.00000 63 D17 0.05305 0.16627 0.000001000.00000 64 D18 -0.01168 -0.09516 0.000001000.00000 65 D19 0.06338 0.15890 0.000001000.00000 66 D20 0.05556 0.18113 0.000001000.00000 67 D21 -0.00917 -0.08031 0.000001000.00000 68 D22 -0.00013 0.06155 0.000001000.00000 69 D23 0.03942 -0.01943 0.000001000.00000 70 D24 0.08773 0.03655 0.000001000.00000 71 D25 -0.08801 -0.08994 0.000001000.00000 72 D26 -0.04846 -0.17092 0.000001000.00000 73 D27 -0.00015 -0.11494 0.000001000.00000 74 D28 -0.03973 -0.07911 0.000001000.00000 75 D29 -0.00018 -0.16010 0.000001000.00000 76 D30 0.04814 -0.10411 0.000001000.00000 77 D31 -0.06070 0.07552 0.000001000.00000 78 D32 -0.06302 0.06907 0.000001000.00000 79 D33 0.01201 -0.08444 0.000001000.00000 80 D34 0.00969 -0.09090 0.000001000.00000 81 D35 -0.05268 0.23437 0.000001000.00000 82 D36 -0.05500 0.22792 0.000001000.00000 83 D37 -0.06245 0.14286 0.000001000.00000 84 D38 0.00991 -0.06840 0.000001000.00000 85 D39 -0.05516 0.19907 0.000001000.00000 86 D40 -0.06341 0.14660 0.000001000.00000 87 D41 0.00894 -0.06466 0.000001000.00000 88 D42 -0.05612 0.20281 0.000001000.00000 RFO step: Lambda0=6.473335926D-06 Lambda=-1.46748158D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712254 RMS(Int)= 0.00002729 Iteration 2 RMS(Cart)= 0.00002737 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62446 -0.00021 0.00000 0.00132 0.00133 2.62579 R2 5.92316 0.00080 0.00000 0.02459 0.02458 5.94774 R3 2.03324 -0.00002 0.00000 0.00000 0.00000 2.03324 R4 2.03021 0.00006 0.00000 -0.00008 -0.00008 2.03014 R5 2.62646 0.00040 0.00000 -0.00110 -0.00109 2.62536 R6 2.03315 0.00001 0.00000 -0.00003 -0.00003 2.03311 R7 5.97656 -0.00175 0.00000 -0.03294 -0.03295 5.94361 R8 2.03294 0.00002 0.00000 0.00037 0.00037 2.03331 R9 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R10 2.62511 0.00040 0.00000 0.00096 0.00096 2.62607 R11 2.02968 -0.00001 0.00000 0.00038 0.00038 2.03007 R12 2.03318 0.00004 0.00000 0.00013 0.00013 2.03331 R13 2.62371 0.00089 0.00000 0.00140 0.00142 2.62513 R14 2.03312 0.00000 0.00000 -0.00011 -0.00011 2.03301 R15 2.03029 -0.00003 0.00000 -0.00035 -0.00035 2.02993 R16 2.03317 0.00008 0.00000 0.00014 0.00014 2.03331 A1 1.01128 -0.00072 0.00000 -0.00461 -0.00462 1.00666 A2 2.08561 0.00013 0.00000 -0.00776 -0.00779 2.07782 A3 2.07254 -0.00002 0.00000 0.00108 0.00108 2.07363 A4 2.45732 0.00017 0.00000 -0.00398 -0.00404 2.45327 A5 1.69027 0.00006 0.00000 0.00540 0.00540 1.69567 A6 1.98126 0.00007 0.00000 0.00550 0.00550 1.98677 A7 2.10105 -0.00005 0.00000 0.00167 0.00167 2.10273 A8 2.06301 0.00013 0.00000 0.00047 0.00045 2.06347 A9 2.06274 -0.00005 0.00000 0.00026 0.00025 2.06299 A10 1.00550 0.00015 0.00000 0.00126 0.00127 1.00677 A11 2.07685 0.00001 0.00000 0.00112 0.00112 2.07797 A12 2.07016 0.00025 0.00000 0.00500 0.00499 2.07515 A13 2.45349 -0.00017 0.00000 0.00102 0.00102 2.45451 A14 1.69292 0.00015 0.00000 0.00069 0.00068 1.69360 A15 1.99124 -0.00019 0.00000 -0.00477 -0.00477 1.98647 A16 1.00550 -0.00054 0.00000 0.00226 0.00223 1.00773 A17 1.69572 0.00023 0.00000 -0.00128 -0.00127 1.69445 A18 2.45009 0.00006 0.00000 0.00369 0.00366 2.45375 A19 2.07753 -0.00002 0.00000 -0.00270 -0.00270 2.07482 A20 2.07123 0.00049 0.00000 0.00632 0.00631 2.07755 A21 1.99150 -0.00030 0.00000 -0.00507 -0.00507 1.98644 A22 2.10508 0.00013 0.00000 -0.00196 -0.00194 2.10315 A23 2.06135 0.00001 0.00000 0.00208 0.00207 2.06342 A24 2.06343 -0.00014 0.00000 -0.00048 -0.00048 2.06295 A25 1.01299 -0.00026 0.00000 -0.00606 -0.00605 1.00694 A26 1.69039 0.00021 0.00000 0.00217 0.00217 1.69256 A27 2.45856 -0.00009 0.00000 -0.00229 -0.00230 2.45626 A28 2.07235 0.00018 0.00000 0.00108 0.00108 2.07343 A29 2.07898 -0.00001 0.00000 -0.00105 -0.00107 2.07791 A30 1.98454 -0.00006 0.00000 0.00245 0.00246 1.98700 D1 0.76769 -0.00031 0.00000 -0.00222 -0.00223 0.76546 D2 -2.01324 -0.00037 0.00000 -0.00965 -0.00967 -2.02291 D3 3.10854 -0.00029 0.00000 -0.00529 -0.00525 3.10328 D4 0.32761 -0.00034 0.00000 -0.01272 -0.01269 0.31491 D5 -0.61891 0.00008 0.00000 -0.00566 -0.00566 -0.62457 D6 2.88335 0.00002 0.00000 -0.01309 -0.01310 2.87025 D7 3.13834 -0.00009 0.00000 0.00358 0.00358 -3.14127 D8 1.04879 -0.00022 0.00000 0.00237 0.00237 1.05117 D9 -1.43162 -0.00038 0.00000 -0.00409 -0.00408 -1.43569 D10 1.41560 0.00059 0.00000 0.01983 0.01981 1.43541 D11 -0.67395 0.00046 0.00000 0.01862 0.01860 -0.65535 D12 3.12883 0.00030 0.00000 0.01216 0.01215 3.14098 D13 -1.05461 0.00001 0.00000 0.00236 0.00235 -1.05226 D14 3.13902 -0.00012 0.00000 0.00115 0.00115 3.14017 D15 0.65862 -0.00027 0.00000 -0.00532 -0.00531 0.65331 D16 -0.76233 -0.00021 0.00000 -0.00210 -0.00211 -0.76444 D17 -3.10057 -0.00003 0.00000 -0.00314 -0.00314 -3.10371 D18 0.62576 -0.00009 0.00000 -0.00405 -0.00405 0.62171 D19 2.01865 -0.00012 0.00000 0.00537 0.00537 2.02402 D20 -0.31958 0.00007 0.00000 0.00433 0.00434 -0.31525 D21 -2.87644 0.00000 0.00000 0.00343 0.00343 -2.87301 D22 -3.13584 -0.00006 0.00000 -0.00317 -0.00318 -3.13902 D23 -1.04192 -0.00012 0.00000 -0.00608 -0.00609 -1.04801 D24 1.45145 -0.00023 0.00000 -0.01433 -0.01433 1.43711 D25 -1.43234 0.00020 0.00000 -0.00037 -0.00037 -1.43271 D26 0.66158 0.00015 0.00000 -0.00328 -0.00328 0.65830 D27 -3.12824 0.00004 0.00000 -0.01153 -0.01153 -3.13977 D28 1.06045 -0.00024 0.00000 -0.00846 -0.00846 1.05199 D29 -3.12881 -0.00029 0.00000 -0.01137 -0.01137 -3.14018 D30 -0.63544 -0.00040 0.00000 -0.01962 -0.01962 -0.65506 D31 0.75966 0.00005 0.00000 0.00485 0.00484 0.76450 D32 -2.03092 0.00008 0.00000 0.00603 0.00603 -2.02490 D33 -0.62674 0.00008 0.00000 0.00303 0.00304 -0.62370 D34 2.86586 0.00011 0.00000 0.00422 0.00422 2.87009 D35 3.09580 -0.00013 0.00000 0.00735 0.00737 3.10317 D36 0.30522 -0.00011 0.00000 0.00854 0.00855 0.31377 D37 -0.76347 -0.00011 0.00000 0.00076 0.00077 -0.76270 D38 0.62459 -0.00013 0.00000 -0.00117 -0.00116 0.62343 D39 -3.10826 0.00004 0.00000 0.00417 0.00416 -3.10410 D40 2.02670 -0.00011 0.00000 0.00008 0.00009 2.02680 D41 -2.86842 -0.00013 0.00000 -0.00185 -0.00184 -2.87026 D42 -0.31808 0.00004 0.00000 0.00348 0.00347 -0.31461 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.019902 0.001800 NO RMS Displacement 0.007124 0.001200 NO Predicted change in Energy=-7.045426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504237 -0.080922 0.454589 2 6 0 -1.121104 0.507482 -0.744460 3 6 0 -0.177006 -0.104347 -1.559599 4 6 0 0.175468 0.102680 1.558946 5 6 0 1.121987 -0.506929 0.744314 6 6 0 1.504677 0.081749 -0.454339 7 1 0 -2.210617 0.430103 1.085095 8 1 0 -1.298638 1.560666 -0.874061 9 1 0 1.303131 -1.559382 0.874416 10 1 0 1.566990 1.152782 -0.508168 11 1 0 2.213460 -0.427416 -1.083713 12 1 0 -1.570188 -1.151872 0.507921 13 1 0 0.128937 0.388445 -2.465850 14 1 0 -0.162536 -1.176619 -1.622766 15 1 0 0.159608 1.174904 1.623190 16 1 0 -0.129899 -0.391390 2.464694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389507 0.000000 3 C 2.412270 1.389283 0.000000 4 C 2.018594 2.674068 3.145222 0.000000 5 C 2.676280 2.876966 2.675345 1.389657 0.000000 6 C 3.147408 2.675844 2.020962 2.412581 1.389159 7 H 1.075945 2.130797 3.378701 2.454617 3.478565 8 H 2.121885 1.075877 2.121388 3.196597 3.571206 9 H 3.200533 3.573457 3.198806 2.121946 1.075823 10 H 3.446936 2.774544 2.393200 2.704072 2.126354 11 H 4.038280 3.479719 2.458692 3.379062 2.130568 12 H 1.074303 2.126873 2.704238 2.392879 2.778424 13 H 3.378836 2.130717 1.075982 4.035196 3.477499 14 H 2.704832 2.127550 1.074228 3.445887 2.775166 15 H 2.389793 2.773344 3.446728 1.074265 2.127713 16 H 2.454733 3.476941 4.034792 1.075980 2.130792 6 7 8 9 10 6 C 0.000000 7 H 4.036659 0.000000 8 H 3.197176 2.438888 0.000000 9 H 2.121207 4.043373 4.422790 0.000000 10 H 1.074194 4.163060 2.917546 3.055649 0.000000 11 H 1.075981 5.001153 4.041195 2.438096 1.801722 12 H 3.450009 1.801645 3.056383 2.925123 4.023153 13 H 2.456196 4.252583 2.438414 4.041057 2.546513 14 H 2.393388 3.756155 3.056797 2.920719 3.108005 15 H 2.705610 2.542094 2.917457 3.056899 2.554192 16 H 3.378824 2.628218 4.040267 2.438599 3.755237 11 12 13 14 15 11 H 0.000000 12 H 4.168229 0.000000 13 H 2.630811 3.755386 0.000000 14 H 2.548968 2.553806 1.801436 0.000000 15 H 3.756736 3.106430 4.164097 4.021152 0.000000 16 H 4.252508 2.545923 4.998540 4.162328 1.801450 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 0.991942 1.194242 -0.256408 2 6 0 1.410854 -0.017712 0.278764 3 6 0 0.961634 -1.217837 -0.257901 4 6 0 -0.960371 1.218175 0.256063 5 6 0 -1.411503 0.017186 -0.278025 6 6 0 -0.992389 -1.194194 0.257387 7 1 0 1.325836 2.109907 0.199364 8 1 0 1.800980 -0.023543 1.281400 9 1 0 -1.804770 0.021493 -1.279384 10 1 0 -0.838713 -1.265616 1.318130 11 1 0 -1.328574 -2.110191 -0.196113 12 1 0 0.841562 1.267211 -1.317628 13 1 0 1.272603 -2.142341 0.196333 14 1 0 0.806475 -1.286354 -1.318653 15 1 0 -0.804640 1.288348 1.316661 16 1 0 -1.271759 2.141936 -0.199390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897422 4.0374807 2.4732866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7907422773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997611 -0.000780 -0.000108 0.069083 Ang= -7.92 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319794 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344374 0.000026438 -0.000013081 2 6 -0.000179082 -0.000184837 -0.000531065 3 6 -0.000229286 0.000318836 0.000030940 4 6 -0.000236002 -0.000151114 -0.000213183 5 6 0.000349294 0.000048765 0.000170632 6 6 0.000001311 -0.000054838 0.000529975 7 1 -0.000082185 0.000022747 -0.000079596 8 1 0.000015748 -0.000031791 0.000032892 9 1 -0.000102043 -0.000022206 0.000009438 10 1 -0.000013322 0.000026602 -0.000184565 11 1 -0.000072534 -0.000044496 -0.000012153 12 1 0.000013416 0.000027946 0.000098688 13 1 -0.000091008 0.000045448 0.000001798 14 1 0.000001434 0.000007166 0.000038427 15 1 0.000137410 -0.000021084 0.000074042 16 1 0.000142476 -0.000013582 0.000046812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531065 RMS 0.000166059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529947 RMS 0.000126565 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13205 0.00504 0.00985 0.01871 0.02003 Eigenvalues --- 0.02199 0.02450 0.02920 0.03165 0.03333 Eigenvalues --- 0.03553 0.03845 0.04646 0.05722 0.07206 Eigenvalues --- 0.08451 0.09054 0.09470 0.11412 0.11746 Eigenvalues --- 0.12236 0.12317 0.14004 0.15254 0.15417 Eigenvalues --- 0.16057 0.19854 0.27783 0.36035 0.36039 Eigenvalues --- 0.36050 0.36059 0.36066 0.36072 0.36097 Eigenvalues --- 0.36216 0.36369 0.36456 0.42647 0.44028 Eigenvalues --- 0.47623 0.492921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 A16 D36 A1 D4 1 0.26120 0.24493 0.23615 0.23327 0.23320 D35 D39 D42 A10 D20 1 0.23171 0.22203 0.21538 -0.18992 0.18012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.12830 0.00051 -0.13205 2 R2 -0.65887 -0.02165 0.00009 0.00504 3 R3 0.00172 0.00412 -0.00003 0.00985 4 R4 0.00143 0.00320 0.00002 0.01871 5 R5 -0.03263 -0.14244 0.00006 0.02003 6 R6 0.00000 -0.00199 -0.00001 0.02199 7 R7 0.65864 0.02637 -0.00006 0.02450 8 R8 -0.00172 0.00027 0.00006 0.02920 9 R9 -0.00143 -0.00751 0.00009 0.03165 10 R10 -0.03246 0.11909 0.00003 0.03333 11 R11 -0.00143 0.00401 0.00011 0.03553 12 R12 -0.00173 0.00281 -0.00014 0.03845 13 R13 0.03255 -0.14623 0.00003 0.04646 14 R14 0.00000 -0.00067 -0.00014 0.05722 15 R15 0.00143 -0.00827 -0.00002 0.07206 16 R16 0.00172 -0.00065 0.00001 0.08451 17 A1 0.07331 0.23327 0.00020 0.09054 18 A2 -0.00241 -0.14741 -0.00004 0.09470 19 A3 -0.01449 -0.03240 0.00010 0.11412 20 A4 -0.01711 0.06102 -0.00012 0.11746 21 A5 0.00907 -0.01537 0.00022 0.12236 22 A6 -0.01569 0.00345 0.00025 0.12317 23 A7 0.00005 0.00295 -0.00030 0.14004 24 A8 0.00834 -0.00254 0.00020 0.15254 25 A9 -0.00840 0.00797 0.00012 0.15417 26 A10 -0.07331 -0.18992 0.00025 0.16057 27 A11 0.00250 0.04942 -0.00012 0.19854 28 A12 0.01431 0.05231 -0.00019 0.27783 29 A13 0.01716 0.03064 0.00001 0.36035 30 A14 -0.00895 -0.05715 -0.00001 0.36039 31 A15 0.01564 0.03210 0.00004 0.36050 32 A16 -0.07323 0.24493 0.00000 0.36059 33 A17 -0.00899 -0.01644 -0.00002 0.36066 34 A18 0.01713 0.06045 0.00002 0.36072 35 A19 0.01442 -0.02716 0.00000 0.36097 36 A20 0.00238 -0.12713 0.00003 0.36216 37 A21 0.01570 -0.01650 0.00003 0.36369 38 A22 -0.00004 -0.02566 -0.00003 0.36456 39 A23 -0.00834 0.00592 -0.00002 0.42647 40 A24 0.00836 0.01719 -0.00044 0.44028 41 A25 0.07317 -0.16780 -0.00064 0.47623 42 A26 0.00901 -0.04800 -0.00018 0.49292 43 A27 -0.01703 -0.00856 0.000001000.00000 44 A28 -0.01440 0.04699 0.000001000.00000 45 A29 -0.00250 0.08185 0.000001000.00000 46 A30 -0.01568 0.02004 0.000001000.00000 47 D1 0.06171 0.10001 0.000001000.00000 48 D2 0.06340 0.07201 0.000001000.00000 49 D3 0.05395 0.26120 0.000001000.00000 50 D4 0.05563 0.23320 0.000001000.00000 51 D5 -0.01088 -0.06055 0.000001000.00000 52 D6 -0.00919 -0.08855 0.000001000.00000 53 D7 -0.00012 0.08628 0.000001000.00000 54 D8 0.03932 -0.03898 0.000001000.00000 55 D9 0.08785 0.03255 0.000001000.00000 56 D10 -0.08787 0.09133 0.000001000.00000 57 D11 -0.04843 -0.03393 0.000001000.00000 58 D12 0.00010 0.03760 0.000001000.00000 59 D13 -0.03935 0.00694 0.000001000.00000 60 D14 0.00008 -0.11831 0.000001000.00000 61 D15 0.04861 -0.04678 0.000001000.00000 62 D16 0.06198 0.14323 0.000001000.00000 63 D17 0.05417 0.15421 0.000001000.00000 64 D18 -0.01075 -0.10289 0.000001000.00000 65 D19 0.06360 0.16914 0.000001000.00000 66 D20 0.05579 0.18012 0.000001000.00000 67 D21 -0.00912 -0.07698 0.000001000.00000 68 D22 0.00003 0.07890 0.000001000.00000 69 D23 0.03926 0.00353 0.000001000.00000 70 D24 0.08778 0.03664 0.000001000.00000 71 D25 -0.08783 -0.07148 0.000001000.00000 72 D26 -0.04859 -0.14684 0.000001000.00000 73 D27 -0.00007 -0.11373 0.000001000.00000 74 D28 -0.03930 -0.06368 0.000001000.00000 75 D29 -0.00006 -0.13904 0.000001000.00000 76 D30 0.04846 -0.10593 0.000001000.00000 77 D31 -0.06183 0.07643 0.000001000.00000 78 D32 -0.06340 0.08086 0.000001000.00000 79 D33 0.01076 -0.08730 0.000001000.00000 80 D34 0.00918 -0.08286 0.000001000.00000 81 D35 -0.05407 0.23171 0.000001000.00000 82 D36 -0.05565 0.23615 0.000001000.00000 83 D37 -0.06174 0.15690 0.000001000.00000 84 D38 0.01085 -0.05725 0.000001000.00000 85 D39 -0.05399 0.22203 0.000001000.00000 86 D40 -0.06345 0.15025 0.000001000.00000 87 D41 0.00913 -0.06391 0.000001000.00000 88 D42 -0.05571 0.21538 0.000001000.00000 RFO step: Lambda0=1.951014476D-06 Lambda=-8.17537088D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271120 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62579 -0.00005 0.00000 -0.00091 -0.00091 2.62488 R2 5.94774 0.00010 0.00000 -0.00128 -0.00128 5.94646 R3 2.03324 0.00002 0.00000 0.00013 0.00013 2.03337 R4 2.03014 -0.00002 0.00000 -0.00016 -0.00016 2.02998 R5 2.62536 -0.00053 0.00000 -0.00012 -0.00012 2.62525 R6 2.03311 -0.00004 0.00000 -0.00006 -0.00006 2.03306 R7 5.94361 0.00036 0.00000 0.00325 0.00325 5.94685 R8 2.03331 -0.00001 0.00000 0.00005 0.00005 2.03337 R9 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.62607 -0.00027 0.00000 -0.00119 -0.00119 2.62488 R11 2.03007 -0.00002 0.00000 -0.00014 -0.00014 2.02992 R12 2.03331 0.00001 0.00000 0.00004 0.00004 2.03334 R13 2.62513 -0.00028 0.00000 0.00057 0.00057 2.62570 R14 2.03301 0.00001 0.00000 0.00003 0.00003 2.03304 R15 2.02993 0.00003 0.00000 0.00024 0.00024 2.03017 R16 2.03331 -0.00002 0.00000 -0.00001 -0.00001 2.03330 A1 1.00666 0.00037 0.00000 0.00057 0.00056 1.00722 A2 2.07782 -0.00026 0.00000 -0.00194 -0.00194 2.07588 A3 2.07363 0.00010 0.00000 0.00207 0.00207 2.07569 A4 2.45327 -0.00001 0.00000 -0.00082 -0.00082 2.45245 A5 1.69567 -0.00010 0.00000 0.00110 0.00110 1.69677 A6 1.98677 0.00005 0.00000 -0.00017 -0.00017 1.98660 A7 2.10273 0.00002 0.00000 0.00102 0.00102 2.10375 A8 2.06347 -0.00006 0.00000 -0.00133 -0.00134 2.06213 A9 2.06299 0.00002 0.00000 -0.00067 -0.00067 2.06232 A10 1.00677 0.00015 0.00000 0.00289 0.00288 1.00966 A11 2.07797 -0.00007 0.00000 -0.00093 -0.00093 2.07704 A12 2.07515 -0.00004 0.00000 -0.00042 -0.00042 2.07473 A13 2.45451 0.00009 0.00000 0.00074 0.00074 2.45525 A14 1.69360 -0.00015 0.00000 -0.00032 -0.00032 1.69328 A15 1.98647 0.00006 0.00000 -0.00047 -0.00047 1.98600 A16 1.00773 0.00035 0.00000 -0.00062 -0.00062 1.00711 A17 1.69445 -0.00006 0.00000 0.00158 0.00158 1.69603 A18 2.45375 0.00000 0.00000 -0.00066 -0.00066 2.45309 A19 2.07482 0.00004 0.00000 -0.00031 -0.00031 2.07452 A20 2.07755 -0.00025 0.00000 -0.00107 -0.00107 2.07647 A21 1.98644 0.00005 0.00000 0.00050 0.00050 1.98694 A22 2.10315 0.00002 0.00000 -0.00052 -0.00052 2.10263 A23 2.06342 -0.00009 0.00000 -0.00076 -0.00076 2.06266 A24 2.06295 0.00005 0.00000 0.00030 0.00029 2.06324 A25 1.00694 0.00011 0.00000 0.00262 0.00262 1.00957 A26 1.69256 0.00000 0.00000 -0.00124 -0.00124 1.69132 A27 2.45626 -0.00005 0.00000 0.00146 0.00146 2.45772 A28 2.07343 0.00014 0.00000 0.00021 0.00021 2.07364 A29 2.07791 -0.00012 0.00000 -0.00017 -0.00017 2.07773 A30 1.98700 0.00000 0.00000 -0.00103 -0.00103 1.98597 D1 0.76546 -0.00006 0.00000 -0.00321 -0.00321 0.76226 D2 -2.02291 0.00001 0.00000 0.00005 0.00005 -2.02286 D3 3.10328 0.00008 0.00000 -0.00343 -0.00343 3.09986 D4 0.31491 0.00015 0.00000 -0.00017 -0.00017 0.31474 D5 -0.62457 -0.00010 0.00000 -0.00355 -0.00355 -0.62812 D6 2.87025 -0.00003 0.00000 -0.00030 -0.00030 2.86995 D7 -3.14127 0.00003 0.00000 0.00254 0.00253 -3.13873 D8 1.05117 -0.00012 0.00000 0.00205 0.00204 1.05321 D9 -1.43569 -0.00001 0.00000 0.00458 0.00458 -1.43111 D10 1.43541 0.00003 0.00000 0.00469 0.00468 1.44009 D11 -0.65535 -0.00012 0.00000 0.00419 0.00419 -0.65115 D12 3.14098 -0.00002 0.00000 0.00673 0.00673 -3.13548 D13 -1.05226 0.00014 0.00000 0.00418 0.00417 -1.04809 D14 3.14017 -0.00001 0.00000 0.00368 0.00368 -3.13933 D15 0.65331 0.00009 0.00000 0.00622 0.00622 0.65953 D16 -0.76444 0.00019 0.00000 0.00284 0.00285 -0.76159 D17 -3.10371 0.00004 0.00000 0.00118 0.00118 -3.10253 D18 0.62171 0.00012 0.00000 0.00468 0.00468 0.62639 D19 2.02402 0.00010 0.00000 -0.00054 -0.00054 2.02349 D20 -0.31525 -0.00005 0.00000 -0.00220 -0.00220 -0.31745 D21 -2.87301 0.00003 0.00000 0.00129 0.00129 -2.87172 D22 -3.13902 -0.00005 0.00000 -0.00188 -0.00188 -3.14090 D23 -1.04801 -0.00004 0.00000 -0.00315 -0.00315 -1.05116 D24 1.43711 -0.00003 0.00000 0.00028 0.00028 1.43739 D25 -1.43271 -0.00003 0.00000 -0.00046 -0.00046 -1.43317 D26 0.65830 -0.00002 0.00000 -0.00173 -0.00173 0.65657 D27 -3.13977 -0.00001 0.00000 0.00170 0.00170 -3.13807 D28 1.05199 -0.00006 0.00000 -0.00095 -0.00095 1.05104 D29 -3.14018 -0.00005 0.00000 -0.00222 -0.00222 3.14078 D30 -0.65506 -0.00004 0.00000 0.00121 0.00121 -0.65386 D31 0.76450 -0.00004 0.00000 -0.00160 -0.00160 0.76290 D32 -2.02490 0.00002 0.00000 0.00146 0.00146 -2.02344 D33 -0.62370 -0.00017 0.00000 -0.00357 -0.00357 -0.62727 D34 2.87009 -0.00010 0.00000 -0.00051 -0.00051 2.86958 D35 3.10317 0.00010 0.00000 -0.00213 -0.00212 3.10104 D36 0.31377 0.00017 0.00000 0.00094 0.00094 0.31470 D37 -0.76270 0.00008 0.00000 0.00034 0.00034 -0.76236 D38 0.62343 0.00005 0.00000 0.00027 0.00027 0.62370 D39 -3.10410 0.00008 0.00000 -0.00188 -0.00188 -3.10599 D40 2.02680 -0.00001 0.00000 -0.00293 -0.00293 2.02387 D41 -2.87026 -0.00005 0.00000 -0.00300 -0.00300 -2.87326 D42 -0.31461 -0.00001 0.00000 -0.00515 -0.00515 -0.31976 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.007908 0.001800 NO RMS Displacement 0.002712 0.001200 NO Predicted change in Energy=-3.112583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505582 -0.079506 0.453247 2 6 0 -1.122867 0.506011 -0.746791 3 6 0 -0.175679 -0.104212 -1.559441 4 6 0 0.177676 0.101387 1.560831 5 6 0 1.123122 -0.507331 0.745364 6 6 0 1.503145 0.082010 -0.454165 7 1 0 -2.212326 0.434288 1.081204 8 1 0 -1.301597 1.558808 -0.877642 9 1 0 1.302793 -1.560212 0.874168 10 1 0 1.564441 1.153221 -0.508167 11 1 0 2.212765 -0.425596 -1.083844 12 1 0 -1.571784 -1.150116 0.511217 13 1 0 0.129384 0.388715 -2.465949 14 1 0 -0.160133 -1.176464 -1.622919 15 1 0 0.163332 1.173430 1.627140 16 1 0 -0.126659 -0.394499 2.465956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389026 0.000000 3 C 2.412502 1.389222 0.000000 4 C 2.023073 2.679599 3.146939 0.000000 5 C 2.679264 2.880599 2.676100 1.389025 0.000000 6 C 3.146732 2.676069 2.018605 2.411939 1.389463 7 H 1.076011 2.129233 3.378005 2.460280 3.482047 8 H 2.120601 1.075847 2.120891 3.202885 3.575240 9 H 3.202598 3.574998 3.198166 2.120920 1.075839 10 H 3.445138 2.774427 2.390467 2.703743 2.126860 11 H 4.038383 3.479646 2.456449 3.378402 2.130728 12 H 1.074220 2.127644 2.707517 2.393441 2.780381 13 H 3.378470 2.130117 1.076011 4.037307 3.478929 14 H 2.706292 2.127247 1.074242 3.447213 2.775472 15 H 2.394400 2.781242 3.449869 1.074188 2.126896 16 H 2.460009 3.482110 4.036147 1.075999 2.129582 6 7 8 9 10 6 C 0.000000 7 H 4.035614 0.000000 8 H 3.197944 2.435375 0.000000 9 H 2.121674 4.046845 4.424925 0.000000 10 H 1.074321 4.160161 2.918079 3.056473 0.000000 11 H 1.075974 5.000826 4.041178 2.439101 1.801219 12 H 3.450404 1.801531 3.056174 2.926278 4.022488 13 H 2.455313 4.250645 2.437119 4.041236 2.544949 14 H 2.390865 3.757433 3.056157 2.919393 3.105520 15 H 2.705204 2.547181 2.927194 3.055837 2.554027 16 H 3.377932 2.637126 4.046669 2.436392 3.755085 11 12 13 14 15 11 H 0.000000 12 H 4.170367 0.000000 13 H 2.629409 3.758390 0.000000 14 H 2.546575 2.558904 1.801196 0.000000 15 H 3.755862 3.107214 4.167771 4.023620 0.000000 16 H 4.251464 2.545653 5.000267 4.163110 1.801696 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 0.977202 1.207652 -0.255322 2 6 0 1.413503 0.001017 0.276719 3 6 0 0.977327 -1.204849 -0.257674 4 6 0 -0.980273 1.205028 0.255665 5 6 0 -1.413233 -0.002213 -0.277726 6 6 0 -0.974366 -1.206902 0.257743 7 1 0 1.300530 2.125968 0.202887 8 1 0 1.805483 0.000203 1.278616 9 1 0 -1.804884 -0.003625 -1.279742 10 1 0 -0.818524 -1.275801 1.318466 11 1 0 -1.298097 -2.128184 -0.194096 12 1 0 0.823328 1.282571 -1.315821 13 1 0 1.302146 -2.124672 0.196438 14 1 0 0.822203 -1.276332 -1.318250 15 1 0 -0.827716 1.278208 1.316444 16 1 0 -1.305425 2.123268 -0.201376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916721 4.0310151 2.4705852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7401228895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000009 -0.000131 -0.006921 Ang= -0.79 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321246 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000351194 0.000012471 -0.000342801 2 6 -0.000029444 0.000246573 0.000649584 3 6 0.000647810 -0.000367669 -0.000175926 4 6 0.000488475 -0.000058768 0.000130794 5 6 -0.000464214 -0.000059987 0.000176279 6 6 -0.000164509 0.000328010 -0.000373572 7 1 0.000067642 -0.000057217 0.000117320 8 1 -0.000031146 0.000019432 -0.000038405 9 1 0.000067846 -0.000003687 -0.000029974 10 1 0.000130334 -0.000025030 0.000040561 11 1 -0.000047071 -0.000087361 -0.000008190 12 1 0.000118842 -0.000000814 0.000005857 13 1 -0.000059242 0.000009467 -0.000018827 14 1 -0.000084930 -0.000028684 -0.000038791 15 1 -0.000167781 0.000026111 -0.000068836 16 1 -0.000121417 0.000047155 -0.000025074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649584 RMS 0.000215634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657298 RMS 0.000125311 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13444 0.00700 0.00916 0.01798 0.02015 Eigenvalues --- 0.02205 0.02405 0.02773 0.03134 0.03336 Eigenvalues --- 0.03585 0.04002 0.04641 0.05486 0.07274 Eigenvalues --- 0.08292 0.08715 0.09379 0.11383 0.11763 Eigenvalues --- 0.12070 0.12541 0.14169 0.15321 0.15471 Eigenvalues --- 0.16258 0.19629 0.27824 0.36035 0.36040 Eigenvalues --- 0.36052 0.36059 0.36070 0.36073 0.36097 Eigenvalues --- 0.36218 0.36370 0.36462 0.42649 0.44140 Eigenvalues --- 0.47935 0.495691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D3 D35 D42 A1 1 0.25311 0.24914 0.24038 0.23514 0.23281 A10 D36 D39 D20 D4 1 -0.20730 0.20708 0.20282 0.19629 0.19255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.12982 -0.00066 -0.13444 2 R2 -0.65879 -0.00702 -0.00008 0.00700 3 R3 0.00172 0.00232 0.00003 0.00916 4 R4 0.00143 0.00378 -0.00002 0.01798 5 R5 -0.03251 -0.14579 -0.00004 0.02015 6 R6 0.00000 -0.00185 0.00001 0.02205 7 R7 0.65881 0.02744 0.00004 0.02405 8 R8 -0.00172 -0.00011 0.00006 0.02773 9 R9 -0.00143 -0.00702 0.00000 0.03134 10 R10 -0.03258 0.11910 -0.00003 0.03336 11 R11 -0.00143 0.00416 0.00001 0.03585 12 R12 -0.00172 0.00173 0.00018 0.04002 13 R13 0.03258 -0.15158 0.00005 0.04641 14 R14 0.00000 -0.00073 -0.00001 0.05486 15 R15 0.00143 -0.00943 0.00005 0.07274 16 R16 0.00172 -0.00119 0.00014 0.08292 17 A1 0.07337 0.23281 0.00002 0.08715 18 A2 -0.00238 -0.11319 -0.00009 0.09379 19 A3 -0.01458 -0.04716 0.00014 0.11383 20 A4 -0.01695 0.04355 0.00007 0.11763 21 A5 0.00887 -0.02928 -0.00005 0.12070 22 A6 -0.01566 0.00595 -0.00016 0.12541 23 A7 0.00001 -0.00372 -0.00023 0.14169 24 A8 0.00855 0.00687 0.00010 0.15321 25 A9 -0.00855 0.01404 -0.00011 0.15471 26 A10 -0.07338 -0.20730 0.00016 0.16258 27 A11 0.00252 0.05558 0.00031 0.19629 28 A12 0.01450 0.04862 0.00009 0.27824 29 A13 0.01702 0.02284 0.00000 0.36035 30 A14 -0.00885 -0.04537 0.00002 0.36040 31 A15 0.01569 0.03381 -0.00003 0.36052 32 A16 -0.07338 0.25311 0.00000 0.36059 33 A17 -0.00897 -0.05204 0.00002 0.36070 34 A18 0.01702 0.06896 -0.00001 0.36073 35 A19 0.01452 -0.02551 0.00001 0.36097 36 A20 0.00245 -0.10773 -0.00001 0.36218 37 A21 0.01567 -0.01634 -0.00001 0.36370 38 A22 0.00001 -0.01984 0.00004 0.36462 39 A23 -0.00850 0.01217 0.00003 0.42649 40 A24 0.00848 0.01714 0.00012 0.44140 41 A25 0.07334 -0.17946 0.00056 0.47935 42 A26 0.00892 -0.05155 0.00052 0.49569 43 A27 -0.01707 0.00114 0.000001000.00000 44 A28 -0.01436 0.03766 0.000001000.00000 45 A29 -0.00272 0.07261 0.000001000.00000 46 A30 -0.01568 0.03282 0.000001000.00000 47 D1 0.06164 0.12113 0.000001000.00000 48 D2 0.06331 0.06453 0.000001000.00000 49 D3 0.05389 0.24914 0.000001000.00000 50 D4 0.05556 0.19255 0.000001000.00000 51 D5 -0.01096 -0.03164 0.000001000.00000 52 D6 -0.00930 -0.08823 0.000001000.00000 53 D7 -0.00001 0.05404 0.000001000.00000 54 D8 0.03929 -0.06460 0.000001000.00000 55 D9 0.08793 -0.03340 0.000001000.00000 56 D10 -0.08777 -0.00471 0.000001000.00000 57 D11 -0.04848 -0.12336 0.000001000.00000 58 D12 0.00016 -0.09216 0.000001000.00000 59 D13 -0.03919 -0.03371 0.000001000.00000 60 D14 0.00011 -0.15235 0.000001000.00000 61 D15 0.04875 -0.12115 0.000001000.00000 62 D16 0.06153 0.11582 0.000001000.00000 63 D17 0.05403 0.14111 0.000001000.00000 64 D18 -0.01093 -0.12231 0.000001000.00000 65 D19 0.06327 0.17100 0.000001000.00000 66 D20 0.05578 0.19629 0.000001000.00000 67 D21 -0.00919 -0.06713 0.000001000.00000 68 D22 -0.00001 0.08607 0.000001000.00000 69 D23 0.03919 0.03485 0.000001000.00000 70 D24 0.08775 0.00701 0.000001000.00000 71 D25 -0.08786 -0.07062 0.000001000.00000 72 D26 -0.04866 -0.12183 0.000001000.00000 73 D27 -0.00009 -0.14968 0.000001000.00000 74 D28 -0.03924 -0.04726 0.000001000.00000 75 D29 -0.00004 -0.09848 0.000001000.00000 76 D30 0.04853 -0.12632 0.000001000.00000 77 D31 -0.06168 0.08059 0.000001000.00000 78 D32 -0.06335 0.04729 0.000001000.00000 79 D33 0.01091 -0.03849 0.000001000.00000 80 D34 0.00924 -0.07179 0.000001000.00000 81 D35 -0.05393 0.24038 0.000001000.00000 82 D36 -0.05560 0.20708 0.000001000.00000 83 D37 -0.06163 0.15056 0.000001000.00000 84 D38 0.01083 -0.06908 0.000001000.00000 85 D39 -0.05413 0.20282 0.000001000.00000 86 D40 -0.06334 0.18288 0.000001000.00000 87 D41 0.00912 -0.03676 0.000001000.00000 88 D42 -0.05584 0.23514 0.000001000.00000 RFO step: Lambda0=3.225043948D-06 Lambda=-5.56891544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213585 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62488 -0.00010 0.00000 0.00028 0.00029 2.62517 R2 5.94646 -0.00019 0.00000 0.00007 0.00007 5.94653 R3 2.03337 0.00000 0.00000 -0.00005 -0.00005 2.03332 R4 2.02998 -0.00001 0.00000 0.00003 0.00003 2.03001 R5 2.62525 0.00066 0.00000 0.00024 0.00024 2.62549 R6 2.03306 0.00003 0.00000 0.00000 0.00000 2.03306 R7 5.94685 -0.00017 0.00000 -0.00004 -0.00004 5.94682 R8 2.03337 0.00000 0.00000 -0.00002 -0.00002 2.03335 R9 2.03002 0.00003 0.00000 0.00001 0.00001 2.03004 R10 2.62488 -0.00010 0.00000 0.00010 0.00010 2.62498 R11 2.02992 0.00002 0.00000 0.00006 0.00006 2.02998 R12 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R13 2.62570 0.00039 0.00000 -0.00023 -0.00023 2.62548 R14 2.03304 0.00001 0.00000 0.00000 0.00000 2.03304 R15 2.03017 -0.00002 0.00000 -0.00009 -0.00009 2.03009 R16 2.03330 0.00001 0.00000 0.00000 0.00000 2.03329 A1 1.00722 -0.00035 0.00000 0.00042 0.00042 1.00764 A2 2.07588 0.00026 0.00000 0.00144 0.00143 2.07732 A3 2.07569 -0.00007 0.00000 -0.00094 -0.00094 2.07476 A4 2.45245 0.00006 0.00000 0.00158 0.00158 2.45404 A5 1.69677 0.00001 0.00000 -0.00237 -0.00237 1.69440 A6 1.98660 -0.00005 0.00000 -0.00006 -0.00006 1.98654 A7 2.10375 -0.00002 0.00000 -0.00044 -0.00044 2.10330 A8 2.06213 0.00005 0.00000 0.00044 0.00044 2.06257 A9 2.06232 -0.00001 0.00000 0.00043 0.00043 2.06274 A10 1.00966 -0.00001 0.00000 -0.00129 -0.00129 1.00837 A11 2.07704 -0.00002 0.00000 0.00024 0.00024 2.07728 A12 2.07473 0.00001 0.00000 -0.00004 -0.00004 2.07469 A13 2.45525 -0.00005 0.00000 -0.00111 -0.00111 2.45414 A14 1.69328 0.00009 0.00000 0.00125 0.00125 1.69453 A15 1.98600 -0.00001 0.00000 0.00018 0.00018 1.98618 A16 1.00711 -0.00037 0.00000 0.00060 0.00060 1.00771 A17 1.69603 0.00005 0.00000 -0.00192 -0.00192 1.69411 A18 2.45309 0.00004 0.00000 0.00134 0.00134 2.45443 A19 2.07452 -0.00001 0.00000 -0.00004 -0.00004 2.07448 A20 2.07647 0.00026 0.00000 0.00060 0.00060 2.07707 A21 1.98694 -0.00008 0.00000 -0.00016 -0.00016 1.98678 A22 2.10263 -0.00001 0.00000 0.00025 0.00025 2.10288 A23 2.06266 0.00007 0.00000 0.00017 0.00016 2.06282 A24 2.06324 -0.00005 0.00000 -0.00008 -0.00009 2.06315 A25 1.00957 0.00001 0.00000 -0.00109 -0.00109 1.00848 A26 1.69132 0.00012 0.00000 0.00220 0.00220 1.69352 A27 2.45772 -0.00012 0.00000 -0.00236 -0.00236 2.45536 A28 2.07364 0.00002 0.00000 0.00047 0.00047 2.07411 A29 2.07773 -0.00004 0.00000 -0.00041 -0.00041 2.07732 A30 1.98597 0.00000 0.00000 0.00038 0.00038 1.98636 D1 0.76226 -0.00002 0.00000 0.00039 0.00039 0.76265 D2 -2.02286 -0.00008 0.00000 -0.00102 -0.00102 -2.02389 D3 3.09986 -0.00009 0.00000 0.00186 0.00186 3.10171 D4 0.31474 -0.00015 0.00000 0.00044 0.00044 0.31518 D5 -0.62812 0.00016 0.00000 0.00264 0.00264 -0.62548 D6 2.86995 0.00009 0.00000 0.00122 0.00122 2.87117 D7 -3.13873 -0.00002 0.00000 -0.00290 -0.00290 3.14155 D8 1.05321 0.00004 0.00000 -0.00226 -0.00226 1.05095 D9 -1.43111 -0.00001 0.00000 -0.00373 -0.00373 -1.43485 D10 1.44009 -0.00001 0.00000 -0.00499 -0.00499 1.43510 D11 -0.65115 0.00005 0.00000 -0.00435 -0.00435 -0.65550 D12 -3.13548 0.00000 0.00000 -0.00582 -0.00582 -3.14130 D13 -1.04809 -0.00003 0.00000 -0.00257 -0.00257 -1.05066 D14 -3.13933 0.00002 0.00000 -0.00193 -0.00193 -3.14126 D15 0.65953 -0.00002 0.00000 -0.00340 -0.00340 0.65613 D16 -0.76159 -0.00015 0.00000 -0.00159 -0.00159 -0.76318 D17 -3.10253 -0.00009 0.00000 0.00003 0.00003 -3.10250 D18 0.62639 -0.00004 0.00000 -0.00073 -0.00073 0.62566 D19 2.02349 -0.00007 0.00000 -0.00017 -0.00017 2.02332 D20 -0.31745 -0.00002 0.00000 0.00145 0.00145 -0.31600 D21 -2.87172 0.00003 0.00000 0.00069 0.00069 -2.87102 D22 -3.14090 0.00000 0.00000 -0.00126 -0.00126 3.14103 D23 -1.05116 0.00003 0.00000 -0.00017 -0.00017 -1.05133 D24 1.43739 0.00002 0.00000 -0.00229 -0.00229 1.43510 D25 -1.43317 -0.00003 0.00000 -0.00181 -0.00181 -1.43498 D26 0.65657 0.00000 0.00000 -0.00072 -0.00072 0.65585 D27 -3.13807 -0.00001 0.00000 -0.00285 -0.00285 -3.14092 D28 1.05104 0.00004 0.00000 -0.00067 -0.00067 1.05037 D29 3.14078 0.00007 0.00000 0.00042 0.00042 3.14120 D30 -0.65386 0.00006 0.00000 -0.00171 -0.00171 -0.65556 D31 0.76290 -0.00001 0.00000 -0.00025 -0.00025 0.76265 D32 -2.02344 -0.00003 0.00000 -0.00126 -0.00126 -2.02470 D33 -0.62727 0.00016 0.00000 0.00194 0.00194 -0.62532 D34 2.86958 0.00014 0.00000 0.00093 0.00093 2.87051 D35 3.10104 -0.00011 0.00000 0.00124 0.00125 3.10229 D36 0.31470 -0.00013 0.00000 0.00023 0.00023 0.31493 D37 -0.76236 -0.00013 0.00000 -0.00089 -0.00089 -0.76325 D38 0.62370 0.00003 0.00000 0.00102 0.00102 0.62472 D39 -3.10599 0.00000 0.00000 0.00196 0.00195 -3.10403 D40 2.02387 -0.00008 0.00000 0.00017 0.00017 2.02404 D41 -2.87326 0.00008 0.00000 0.00208 0.00208 -2.87118 D42 -0.31976 0.00005 0.00000 0.00302 0.00302 -0.31674 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-1.172206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504993 -0.080971 0.453424 2 6 0 -1.122636 0.506722 -0.745840 3 6 0 -0.176171 -0.102989 -1.559935 4 6 0 0.177030 0.102894 1.560315 5 6 0 1.122482 -0.507093 0.745710 6 6 0 1.503766 0.080865 -0.453956 7 1 0 -2.212271 0.430034 1.083006 8 1 0 -1.301854 1.559588 -0.875482 9 1 0 1.302093 -1.559824 0.875811 10 1 0 1.567092 1.151858 -0.509018 11 1 0 2.211992 -0.429074 -1.083317 12 1 0 -1.569126 -1.151843 0.509094 13 1 0 0.129100 0.390982 -2.465793 14 1 0 -0.161099 -1.175184 -1.624608 15 1 0 0.162325 1.175095 1.624492 16 1 0 -0.127696 -0.391129 2.466305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389178 0.000000 3 C 2.412440 1.389350 0.000000 4 C 2.021935 2.677791 3.146919 0.000000 5 C 2.677804 2.879774 2.676900 1.389080 0.000000 6 C 3.146770 2.676666 2.019698 2.412054 1.389342 7 H 1.075984 2.130227 3.378602 2.458375 3.480309 8 H 2.121011 1.075850 2.121273 3.200338 3.574470 9 H 3.200805 3.574868 3.200077 2.121072 1.075840 10 H 3.447299 2.776134 2.391241 2.704577 2.127003 11 H 4.037169 3.479849 2.456994 3.378291 2.130366 12 H 1.074234 2.127217 2.705790 2.393427 2.777848 13 H 3.378583 2.130370 1.076000 4.036687 3.479526 14 H 2.705840 2.127344 1.074250 3.448413 2.777108 15 H 2.393544 2.777827 3.447992 1.074221 2.126949 16 H 2.458625 3.480506 4.036828 1.075981 2.129986 6 7 8 9 10 6 C 0.000000 7 H 4.036472 0.000000 8 H 3.199345 2.437299 0.000000 9 H 2.121513 4.043912 4.424738 0.000000 10 H 1.074275 4.164032 2.920855 3.056338 0.000000 11 H 1.075973 5.000513 4.042906 2.438175 1.801406 12 H 3.448144 1.801484 3.056197 2.923154 4.022369 13 H 2.456292 4.251767 2.437695 4.043251 2.544744 14 H 2.391623 3.757021 3.056385 2.922495 3.105851 15 H 2.704949 2.546965 2.922589 3.056040 2.554560 16 H 3.378220 2.633112 4.043697 2.437174 3.755751 11 12 13 14 15 11 H 0.000000 12 H 4.165936 0.000000 13 H 2.631002 3.756891 0.000000 14 H 2.545827 2.556515 1.801300 0.000000 15 H 3.755892 3.107519 4.164897 4.023066 0.000000 16 H 4.251517 2.546974 5.000323 4.165504 1.801616 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 0.976742 1.207081 -0.256766 2 6 0 1.412891 0.001191 0.277480 3 6 0 0.977845 -1.205358 -0.256622 4 6 0 -0.978874 1.205185 0.256829 5 6 0 -1.412853 -0.001235 -0.277733 6 6 0 -0.975561 -1.206867 0.256588 7 1 0 1.299417 2.126936 0.198745 8 1 0 1.804579 0.001561 1.279494 9 1 0 -1.805093 -0.001437 -1.279521 10 1 0 -0.820915 -1.277793 1.317306 11 1 0 -1.298959 -2.127050 -0.197718 12 1 0 0.822448 1.278960 -1.317429 13 1 0 1.302016 -2.124830 0.198638 14 1 0 0.823798 -1.277555 -1.317315 15 1 0 -0.824857 1.276764 1.317539 16 1 0 -1.303572 2.124465 -0.198395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911601 4.0321395 2.4711087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474515587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000041 0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322445 A.U. after 9 cycles NFock= 9 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 -0.000093689 -0.000000502 -0.000221773 2 6 -0.000055367 0.000082945 0.000289213 3 6 0.000300273 -0.000170674 0.000006933 4 6 0.000222396 -0.000029485 0.000066522 5 6 -0.000182879 -0.000064552 0.000116172 6 6 -0.000095422 0.000186627 -0.000207908 7 1 0.000018057 0.000017110 -0.000000978 8 1 0.000000737 0.000007985 -0.000019561 9 1 0.000011460 -0.000009270 -0.000029836 10 1 0.000070323 -0.000010222 0.000008742 11 1 -0.000011892 -0.000032218 -0.000010594 12 1 0.000062371 -0.000000351 0.000044870 13 1 -0.000050933 0.000020249 -0.000001343 14 1 -0.000047628 -0.000010941 -0.000010699 15 1 -0.000100742 0.000005451 -0.000020717 16 1 -0.000047065 0.000007847 -0.000009043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300273 RMS 0.000101744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240038 RMS 0.000059190 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14689 0.00682 0.00943 0.01676 0.01959 Eigenvalues --- 0.02199 0.02396 0.02754 0.03136 0.03352 Eigenvalues --- 0.03590 0.04298 0.04629 0.05472 0.07257 Eigenvalues --- 0.08186 0.08504 0.09352 0.11394 0.11767 Eigenvalues --- 0.11981 0.12569 0.14368 0.15349 0.15570 Eigenvalues --- 0.16362 0.19765 0.27934 0.36034 0.36041 Eigenvalues --- 0.36053 0.36059 0.36071 0.36075 0.36097 Eigenvalues --- 0.36218 0.36370 0.36466 0.42656 0.44186 Eigenvalues --- 0.48719 0.499541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D35 D3 D42 D40 1 0.24299 0.23654 0.23011 0.22902 0.22338 A1 A10 D19 D20 A25 1 0.21491 -0.21134 0.19682 0.18580 -0.18176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.13600 -0.00035 -0.14689 2 R2 -0.65877 0.00321 -0.00001 0.00682 3 R3 0.00172 0.00235 0.00000 0.00943 4 R4 0.00143 0.00415 0.00002 0.01676 5 R5 -0.03252 -0.15378 0.00001 0.01959 6 R6 0.00000 -0.00182 0.00000 0.02199 7 R7 0.65879 0.01280 0.00001 0.02396 8 R8 -0.00172 -0.00010 0.00003 0.02754 9 R9 -0.00143 -0.00730 0.00000 0.03136 10 R10 -0.03257 0.12692 -0.00001 0.03352 11 R11 -0.00143 0.00418 0.00001 0.03590 12 R12 -0.00172 0.00199 -0.00007 0.04298 13 R13 0.03253 -0.15786 0.00000 0.04629 14 R14 0.00000 -0.00112 -0.00001 0.05472 15 R15 0.00143 -0.01016 0.00002 0.07257 16 R16 0.00172 -0.00160 0.00007 0.08186 17 A1 0.07335 0.21491 -0.00001 0.08504 18 A2 -0.00244 -0.12542 -0.00007 0.09352 19 A3 -0.01446 -0.04276 0.00008 0.11394 20 A4 -0.01706 -0.00242 0.00003 0.11767 21 A5 0.00890 0.02032 -0.00002 0.11981 22 A6 -0.01567 0.01331 0.00003 0.12569 23 A7 -0.00001 -0.00071 -0.00009 0.14368 24 A8 0.00849 0.00998 0.00003 0.15349 25 A9 -0.00846 0.01468 -0.00005 0.15570 26 A10 -0.07335 -0.21134 0.00001 0.16362 27 A11 0.00246 0.06286 0.00017 0.19765 28 A12 0.01449 0.04994 0.00005 0.27934 29 A13 0.01706 0.05590 0.00000 0.36034 30 A14 -0.00892 -0.07968 0.00001 0.36041 31 A15 0.01569 0.03289 -0.00001 0.36053 32 A16 -0.07334 0.24299 0.00000 0.36059 33 A17 -0.00894 -0.02418 0.00000 0.36071 34 A18 0.01705 0.04369 -0.00001 0.36075 35 A19 0.01445 -0.01695 0.00001 0.36097 36 A20 0.00248 -0.11398 0.00000 0.36218 37 A21 0.01567 -0.01598 0.00000 0.36370 38 A22 0.00001 -0.01352 0.00002 0.36466 39 A23 -0.00846 0.01578 -0.00003 0.42656 40 A24 0.00843 0.01470 -0.00008 0.44186 41 A25 0.07333 -0.18176 0.00025 0.48719 42 A26 0.00895 -0.09320 0.00020 0.49954 43 A27 -0.01706 0.04237 0.000001000.00000 44 A28 -0.01444 0.02454 0.000001000.00000 45 A29 -0.00255 0.07882 0.000001000.00000 46 A30 -0.01569 0.03934 0.000001000.00000 47 D1 0.06169 0.15543 0.000001000.00000 48 D2 0.06332 0.07732 0.000001000.00000 49 D3 0.05400 0.23011 0.000001000.00000 50 D4 0.05564 0.15199 0.000001000.00000 51 D5 -0.01089 -0.04965 0.000001000.00000 52 D6 -0.00926 -0.12776 0.000001000.00000 53 D7 0.00006 0.09536 0.000001000.00000 54 D8 0.03932 -0.03496 0.000001000.00000 55 D9 0.08790 -0.00306 0.000001000.00000 56 D10 -0.08778 0.05488 0.000001000.00000 57 D11 -0.04852 -0.07544 0.000001000.00000 58 D12 0.00006 -0.04354 0.000001000.00000 59 D13 -0.03920 -0.01635 0.000001000.00000 60 D14 0.00006 -0.14666 0.000001000.00000 61 D15 0.04864 -0.11476 0.000001000.00000 62 D16 0.06165 0.11963 0.000001000.00000 63 D17 0.05403 0.10862 0.000001000.00000 64 D18 -0.01089 -0.16896 0.000001000.00000 65 D19 0.06339 0.19682 0.000001000.00000 66 D20 0.05576 0.18580 0.000001000.00000 67 D21 -0.00915 -0.09177 0.000001000.00000 68 D22 -0.00009 0.14478 0.000001000.00000 69 D23 0.03919 0.08715 0.000001000.00000 70 D24 0.08776 0.07493 0.000001000.00000 71 D25 -0.08788 -0.01962 0.000001000.00000 72 D26 -0.04860 -0.07725 0.000001000.00000 73 D27 -0.00002 -0.08947 0.000001000.00000 74 D28 -0.03931 -0.01340 0.000001000.00000 75 D29 -0.00003 -0.07104 0.000001000.00000 76 D30 0.04855 -0.08325 0.000001000.00000 77 D31 -0.06170 0.10637 0.000001000.00000 78 D32 -0.06334 0.04994 0.000001000.00000 79 D33 0.01088 -0.03783 0.000001000.00000 80 D34 0.00925 -0.09425 0.000001000.00000 81 D35 -0.05399 0.23654 0.000001000.00000 82 D36 -0.05563 0.18012 0.000001000.00000 83 D37 -0.06169 0.16673 0.000001000.00000 84 D38 0.01084 -0.10137 0.000001000.00000 85 D39 -0.05406 0.17237 0.000001000.00000 86 D40 -0.06340 0.22338 0.000001000.00000 87 D41 0.00913 -0.04473 0.000001000.00000 88 D42 -0.05577 0.22902 0.000001000.00000 RFO step: Lambda0=8.485278228D-07 Lambda=-8.87609830D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058338 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00015 0.00000 0.00010 0.00010 2.62526 R2 5.94653 -0.00008 0.00000 -0.00025 -0.00025 5.94628 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.62549 0.00022 0.00000 -0.00019 -0.00019 2.62530 R6 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R7 5.94682 -0.00008 0.00000 -0.00058 -0.00058 5.94623 R8 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03004 0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 2.62498 -0.00003 0.00000 0.00040 0.00040 2.62538 R11 2.02998 0.00001 0.00000 0.00003 0.00003 2.03002 R12 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R13 2.62548 0.00024 0.00000 -0.00005 -0.00005 2.62543 R14 2.03304 0.00001 0.00000 0.00001 0.00001 2.03306 R15 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03003 R16 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 A1 1.00764 -0.00016 0.00000 0.00017 0.00017 1.00781 A2 2.07732 0.00010 0.00000 -0.00024 -0.00024 2.07708 A3 2.07476 -0.00001 0.00000 -0.00015 -0.00015 2.07461 A4 2.45404 0.00003 0.00000 0.00057 0.00057 2.45461 A5 1.69440 0.00000 0.00000 -0.00024 -0.00024 1.69417 A6 1.98654 -0.00002 0.00000 0.00001 0.00001 1.98654 A7 2.10330 -0.00001 0.00000 -0.00023 -0.00023 2.10308 A8 2.06257 0.00003 0.00000 0.00032 0.00032 2.06289 A9 2.06274 -0.00002 0.00000 0.00008 0.00008 2.06282 A10 1.00837 0.00004 0.00000 -0.00062 -0.00062 1.00775 A11 2.07728 -0.00005 0.00000 -0.00034 -0.00034 2.07694 A12 2.07469 0.00002 0.00000 0.00012 0.00012 2.07481 A13 2.45414 -0.00002 0.00000 0.00015 0.00015 2.45428 A14 1.69453 0.00002 0.00000 -0.00002 -0.00002 1.69451 A15 1.98618 0.00001 0.00000 0.00035 0.00035 1.98653 A16 1.00771 -0.00018 0.00000 0.00015 0.00015 1.00786 A17 1.69411 0.00003 0.00000 -0.00002 -0.00002 1.69409 A18 2.45443 0.00002 0.00000 0.00023 0.00023 2.45466 A19 2.07448 0.00000 0.00000 0.00014 0.00014 2.07463 A20 2.07707 0.00012 0.00000 0.00006 0.00006 2.07713 A21 1.98678 -0.00004 0.00000 -0.00029 -0.00029 1.98650 A22 2.10288 0.00002 0.00000 0.00016 0.00016 2.10304 A23 2.06282 0.00002 0.00000 0.00011 0.00011 2.06293 A24 2.06315 -0.00004 0.00000 -0.00025 -0.00025 2.06291 A25 1.00848 0.00003 0.00000 -0.00070 -0.00070 1.00778 A26 1.69352 0.00006 0.00000 0.00070 0.00070 1.69422 A27 2.45536 -0.00006 0.00000 -0.00084 -0.00084 2.45453 A28 2.07411 0.00004 0.00000 0.00056 0.00056 2.07468 A29 2.07732 -0.00004 0.00000 -0.00018 -0.00018 2.07714 A30 1.98636 -0.00001 0.00000 0.00013 0.00013 1.98649 D1 0.76265 -0.00004 0.00000 0.00055 0.00055 0.76320 D2 -2.02389 -0.00004 0.00000 -0.00001 -0.00001 -2.02389 D3 3.10171 -0.00005 0.00000 0.00135 0.00135 3.10306 D4 0.31518 -0.00006 0.00000 0.00079 0.00079 0.31597 D5 -0.62548 0.00006 0.00000 0.00065 0.00065 -0.62483 D6 2.87117 0.00005 0.00000 0.00009 0.00009 2.87126 D7 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D8 1.05095 0.00000 0.00000 -0.00039 -0.00039 1.05055 D9 -1.43485 -0.00001 0.00000 -0.00073 -0.00073 -1.43558 D10 1.43510 0.00004 0.00000 0.00044 0.00044 1.43554 D11 -0.65550 0.00004 0.00000 0.00007 0.00007 -0.65543 D12 -3.14130 0.00002 0.00000 -0.00026 -0.00026 -3.14156 D13 -1.05066 0.00002 0.00000 -0.00008 -0.00008 -1.05074 D14 -3.14126 0.00002 0.00000 -0.00046 -0.00046 3.14147 D15 0.65613 0.00001 0.00000 -0.00079 -0.00079 0.65534 D16 -0.76318 -0.00004 0.00000 -0.00004 -0.00004 -0.76323 D17 -3.10250 -0.00004 0.00000 -0.00024 -0.00024 -3.10274 D18 0.62566 0.00000 0.00000 -0.00058 -0.00058 0.62508 D19 2.02332 -0.00002 0.00000 0.00056 0.00056 2.02388 D20 -0.31600 -0.00003 0.00000 0.00037 0.00037 -0.31563 D21 -2.87102 0.00002 0.00000 0.00003 0.00003 -2.87100 D22 3.14103 0.00002 0.00000 0.00052 0.00052 3.14155 D23 -1.05133 0.00004 0.00000 0.00068 0.00068 -1.05065 D24 1.43510 0.00003 0.00000 0.00036 0.00036 1.43545 D25 -1.43498 -0.00002 0.00000 -0.00082 -0.00082 -1.43580 D26 0.65585 0.00000 0.00000 -0.00067 -0.00067 0.65518 D27 -3.14092 0.00000 0.00000 -0.00099 -0.00099 3.14128 D28 1.05037 0.00002 0.00000 0.00023 0.00023 1.05060 D29 3.14120 0.00004 0.00000 0.00038 0.00038 3.14158 D30 -0.65556 0.00003 0.00000 0.00007 0.00007 -0.65550 D31 0.76265 -0.00001 0.00000 0.00050 0.00050 0.76316 D32 -2.02470 -0.00001 0.00000 0.00048 0.00048 -2.02422 D33 -0.62532 0.00007 0.00000 0.00053 0.00053 -0.62479 D34 2.87051 0.00007 0.00000 0.00051 0.00051 2.87102 D35 3.10229 -0.00006 0.00000 0.00078 0.00078 3.10307 D36 0.31493 -0.00006 0.00000 0.00076 0.00076 0.31569 D37 -0.76325 -0.00006 0.00000 0.00008 0.00008 -0.76317 D38 0.62472 0.00002 0.00000 0.00014 0.00014 0.62486 D39 -3.10403 -0.00001 0.00000 0.00113 0.00113 -3.10291 D40 2.02404 -0.00004 0.00000 0.00017 0.00017 2.02421 D41 -2.87118 0.00003 0.00000 0.00023 0.00023 -2.87095 D42 -0.31674 0.00001 0.00000 0.00122 0.00122 -0.31553 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.953326D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504243 -0.081138 0.453811 2 6 0 -1.122245 0.506900 -0.745457 3 6 0 -0.176434 -0.103025 -1.559975 4 6 0 0.176330 0.103033 1.560002 5 6 0 1.122233 -0.506982 0.745583 6 6 0 1.504294 0.081017 -0.453788 7 1 0 -2.212003 0.429480 1.083170 8 1 0 -1.301494 1.559758 -0.875128 9 1 0 1.301742 -1.559766 0.875462 10 1 0 1.568164 1.151926 -0.509240 11 1 0 2.211990 -0.429650 -1.083189 12 1 0 -1.568097 -1.152053 0.509121 13 1 0 0.128335 0.391175 -2.465870 14 1 0 -0.161434 -1.175220 -1.624548 15 1 0 0.161290 1.175251 1.624128 16 1 0 -0.128396 -0.390771 2.466126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412238 1.389247 0.000000 4 C 2.020372 2.676666 3.146611 0.000000 5 C 2.676724 2.879034 2.676811 1.389291 0.000000 6 C 3.146637 2.676780 2.020487 2.412327 1.389318 7 H 1.075987 2.130127 3.378360 2.457249 3.479664 8 H 2.121256 1.075850 2.121231 3.199354 3.573874 9 H 3.199638 3.574101 3.199759 2.121332 1.075846 10 H 3.447839 2.776716 2.392188 2.705391 2.127302 11 H 4.036609 3.479699 2.457351 3.378479 2.130248 12 H 1.074242 2.127176 2.705244 2.392199 2.776672 13 H 3.378302 2.130062 1.075994 4.036455 3.479648 14 H 2.705499 2.127320 1.074243 3.448098 2.777025 15 H 2.392102 2.776523 3.447689 1.074239 2.127243 16 H 2.457283 3.479628 4.036657 1.075994 2.130223 6 7 8 9 10 6 C 0.000000 7 H 4.036648 0.000000 8 H 3.199477 2.437516 0.000000 9 H 2.121344 4.043099 4.424120 0.000000 10 H 1.074244 4.165016 2.921495 3.056412 0.000000 11 H 1.075993 5.000293 4.042970 2.437628 1.801475 12 H 3.447788 1.801498 3.056328 2.921714 4.022625 13 H 2.457221 4.251391 2.437305 4.043211 2.545633 14 H 2.392376 3.756545 3.056382 2.922125 3.106610 15 H 2.705317 2.545846 2.921277 3.056378 2.555601 16 H 3.378485 2.631881 4.042858 2.437634 3.756466 11 12 13 14 15 11 H 0.000000 12 H 4.164898 0.000000 13 H 2.631953 3.756329 0.000000 14 H 2.545994 2.555735 1.801494 0.000000 15 H 3.756414 3.106503 4.164605 4.022780 0.000000 16 H 4.251654 2.546008 5.000193 4.165342 1.801473 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 0.977087 1.206059 -0.256814 2 6 0 1.412450 -0.000056 0.277697 3 6 0 0.977002 -1.206179 -0.256773 4 6 0 -0.976906 1.206213 0.256811 5 6 0 -1.412500 0.000121 -0.277727 6 6 0 -0.977139 -1.206114 0.256746 7 1 0 1.301083 2.125674 0.198249 8 1 0 1.804175 -0.000085 1.279698 9 1 0 -1.804540 0.000181 -1.279600 10 1 0 -0.822812 -1.277835 1.317425 11 1 0 -1.301066 -2.125731 -0.198379 12 1 0 0.822825 1.277652 -1.317509 13 1 0 1.300774 -2.125717 0.198621 14 1 0 0.822896 -1.278083 -1.317470 15 1 0 -0.822520 1.277766 1.317487 16 1 0 -1.300773 2.125923 -0.198167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908801 4.0337041 2.4717353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613068041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 0.000473 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322447 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000019466 -0.000031835 0.000026652 2 6 0.000011294 0.000008092 -0.000023163 3 6 0.000005403 0.000012164 -0.000032437 4 6 0.000009304 0.000006695 -0.000011027 5 6 0.000021248 0.000039579 -0.000028843 6 6 -0.000017987 -0.000013837 0.000045447 7 1 0.000009610 0.000002759 0.000014912 8 1 -0.000006051 -0.000001918 -0.000000661 9 1 -0.000005413 0.000000060 -0.000003384 10 1 0.000004649 -0.000004369 0.000000921 11 1 -0.000010632 -0.000007787 -0.000002675 12 1 -0.000011120 0.000000811 0.000008481 13 1 0.000013422 -0.000007868 -0.000002222 14 1 0.000001881 0.000003977 0.000006406 15 1 0.000003399 0.000001209 0.000011322 16 1 -0.000009541 -0.000007733 -0.000009728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045447 RMS 0.000015317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060796 RMS 0.000010917 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15954 0.00663 0.00968 0.01717 0.01939 Eigenvalues --- 0.02193 0.02334 0.02635 0.03170 0.03339 Eigenvalues --- 0.03592 0.04201 0.04599 0.05392 0.07132 Eigenvalues --- 0.08005 0.08403 0.09124 0.11353 0.11765 Eigenvalues --- 0.11936 0.12617 0.14530 0.15378 0.15671 Eigenvalues --- 0.16447 0.20045 0.28022 0.36034 0.36042 Eigenvalues --- 0.36054 0.36058 0.36072 0.36078 0.36096 Eigenvalues --- 0.36220 0.36370 0.36471 0.42666 0.44400 Eigenvalues --- 0.49294 0.499911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 A16 D42 D3 D40 1 0.24208 0.23907 0.22587 0.22056 0.22009 A10 A1 D19 D20 A25 1 -0.21937 0.21672 0.19899 0.19545 -0.18602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 0.14997 0.00001 -0.15954 2 R2 -0.65878 -0.02857 0.00000 0.00663 3 R3 0.00172 0.00308 0.00000 0.00968 4 R4 0.00143 0.00453 -0.00001 0.01717 5 R5 -0.03255 -0.15211 0.00000 0.01939 6 R6 0.00000 -0.00183 0.00000 0.02193 7 R7 0.65878 0.01862 0.00001 0.02334 8 R8 -0.00172 0.00050 0.00001 0.02635 9 R9 -0.00143 -0.00811 -0.00001 0.03170 10 R10 -0.03255 0.12759 0.00000 0.03339 11 R11 -0.00143 0.00472 0.00000 0.03592 12 R12 -0.00172 0.00132 -0.00001 0.04201 13 R13 0.03255 -0.17290 0.00000 0.04599 14 R14 0.00000 -0.00178 -0.00002 0.05392 15 R15 0.00143 -0.01074 0.00001 0.07132 16 R16 0.00172 -0.00250 -0.00001 0.08005 17 A1 0.07333 0.21672 0.00001 0.08403 18 A2 -0.00250 -0.12236 0.00001 0.09124 19 A3 -0.01444 -0.04442 0.00001 0.11353 20 A4 -0.01705 -0.00653 0.00001 0.11765 21 A5 0.00893 0.02456 0.00000 0.11936 22 A6 -0.01567 0.01079 0.00000 0.12617 23 A7 0.00002 0.00475 0.00000 0.14530 24 A8 0.00845 0.00560 -0.00001 0.15378 25 A9 -0.00846 0.01390 0.00000 0.15671 26 A10 -0.07332 -0.21937 0.00002 0.16447 27 A11 0.00248 0.07027 -0.00002 0.20045 28 A12 0.01446 0.04645 0.00003 0.28022 29 A13 0.01704 0.05264 0.00000 0.36034 30 A14 -0.00894 -0.07372 0.00000 0.36042 31 A15 0.01567 0.03068 0.00000 0.36054 32 A16 -0.07332 0.23907 0.00000 0.36058 33 A17 -0.00893 -0.02709 0.00000 0.36072 34 A18 0.01705 0.04926 0.00000 0.36078 35 A19 0.01444 -0.02275 0.00000 0.36096 36 A20 0.00250 -0.11467 -0.00001 0.36220 37 A21 0.01568 -0.01235 0.00000 0.36370 38 A22 -0.00002 -0.01787 -0.00001 0.36471 39 A23 -0.00844 0.01828 0.00002 0.42666 40 A24 0.00845 0.01776 0.00007 0.44400 41 A25 0.07331 -0.18602 -0.00004 0.49294 42 A26 0.00894 -0.09353 0.00002 0.49991 43 A27 -0.01705 0.04562 0.000001000.00000 44 A28 -0.01445 0.00983 0.000001000.00000 45 A29 -0.00249 0.08866 0.000001000.00000 46 A30 -0.01567 0.03988 0.000001000.00000 47 D1 0.06169 0.15169 0.000001000.00000 48 D2 0.06333 0.07272 0.000001000.00000 49 D3 0.05400 0.22056 0.000001000.00000 50 D4 0.05564 0.14159 0.000001000.00000 51 D5 -0.01088 -0.06159 0.000001000.00000 52 D6 -0.00924 -0.14056 0.000001000.00000 53 D7 0.00004 0.09698 0.000001000.00000 54 D8 0.03931 -0.01689 0.000001000.00000 55 D9 0.08787 0.00853 0.000001000.00000 56 D10 -0.08780 0.04723 0.000001000.00000 57 D11 -0.04853 -0.06664 0.000001000.00000 58 D12 0.00003 -0.04122 0.000001000.00000 59 D13 -0.03921 -0.01992 0.000001000.00000 60 D14 0.00005 -0.13379 0.000001000.00000 61 D15 0.04861 -0.10837 0.000001000.00000 62 D16 0.06173 0.12167 0.000001000.00000 63 D17 0.05402 0.11813 0.000001000.00000 64 D18 -0.01087 -0.16193 0.000001000.00000 65 D19 0.06345 0.19899 0.000001000.00000 66 D20 0.05574 0.19545 0.000001000.00000 67 D21 -0.00915 -0.08461 0.000001000.00000 68 D22 -0.00005 0.12712 0.000001000.00000 69 D23 0.03921 0.06528 0.000001000.00000 70 D24 0.08779 0.06539 0.000001000.00000 71 D25 -0.08786 -0.03299 0.000001000.00000 72 D26 -0.04860 -0.09484 0.000001000.00000 73 D27 -0.00002 -0.09472 0.000001000.00000 74 D28 -0.03930 -0.02498 0.000001000.00000 75 D29 -0.00004 -0.08683 0.000001000.00000 76 D30 0.04854 -0.08671 0.000001000.00000 77 D31 -0.06170 0.10566 0.000001000.00000 78 D32 -0.06333 0.04480 0.000001000.00000 79 D33 0.01087 -0.03626 0.000001000.00000 80 D34 0.00924 -0.09712 0.000001000.00000 81 D35 -0.05400 0.24208 0.000001000.00000 82 D36 -0.05564 0.18122 0.000001000.00000 83 D37 -0.06172 0.15912 0.000001000.00000 84 D38 0.01086 -0.10166 0.000001000.00000 85 D39 -0.05403 0.16491 0.000001000.00000 86 D40 -0.06344 0.22009 0.000001000.00000 87 D41 0.00915 -0.04069 0.000001000.00000 88 D42 -0.05574 0.22587 0.000001000.00000 RFO step: Lambda0=3.925228198D-10 Lambda=-5.05471951D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011789 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 2.62526 0.00006 0.00000 0.00012 0.00012 2.62538 R2 5.94628 -0.00001 0.00000 0.00002 0.00002 5.94630 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.62530 0.00002 0.00000 0.00009 0.00009 2.62539 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94623 0.00000 0.00000 0.00006 0.00006 5.94629 R8 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R9 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.62538 -0.00001 0.00000 -0.00006 -0.00006 2.62532 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62543 -0.00006 0.00000 -0.00011 -0.00011 2.62532 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00781 -0.00001 0.00000 -0.00005 -0.00005 1.00776 A2 2.07708 0.00000 0.00000 0.00003 0.00003 2.07711 A3 2.07461 0.00001 0.00000 0.00006 0.00006 2.07467 A4 2.45461 -0.00001 0.00000 -0.00008 -0.00008 2.45453 A5 1.69417 0.00001 0.00000 0.00003 0.00003 1.69420 A6 1.98654 -0.00001 0.00000 -0.00001 -0.00001 1.98653 A7 2.10308 0.00001 0.00000 0.00009 0.00009 2.10316 A8 2.06289 -0.00001 0.00000 -0.00003 -0.00003 2.06286 A9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 A10 1.00775 -0.00001 0.00000 -0.00004 -0.00004 1.00771 A11 2.07694 0.00002 0.00000 0.00013 0.00013 2.07706 A12 2.07481 -0.00001 0.00000 -0.00003 -0.00003 2.07478 A13 2.45428 0.00000 0.00000 0.00001 0.00001 2.45429 A14 1.69451 0.00000 0.00000 -0.00006 -0.00006 1.69445 A15 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A16 1.00786 -0.00001 0.00000 -0.00003 -0.00003 1.00783 A17 1.69409 0.00001 0.00000 0.00010 0.00010 1.69419 A18 2.45466 -0.00001 0.00000 -0.00007 -0.00007 2.45460 A19 2.07463 0.00001 0.00000 0.00002 0.00002 2.07465 A20 2.07713 0.00000 0.00000 -0.00001 -0.00001 2.07712 A21 1.98650 0.00000 0.00000 -0.00002 -0.00002 1.98648 A22 2.10304 0.00000 0.00000 0.00004 0.00004 2.10308 A23 2.06293 0.00000 0.00000 -0.00002 -0.00002 2.06290 A24 2.06291 0.00000 0.00000 -0.00007 -0.00007 2.06284 A25 1.00778 -0.00001 0.00000 -0.00001 -0.00001 1.00777 A26 1.69422 0.00001 0.00000 0.00019 0.00019 1.69441 A27 2.45453 -0.00001 0.00000 -0.00031 -0.00031 2.45422 A28 2.07468 0.00000 0.00000 0.00007 0.00007 2.07475 A29 2.07714 0.00000 0.00000 -0.00005 -0.00005 2.07709 A30 1.98649 0.00000 0.00000 0.00005 0.00005 1.98654 D1 0.76320 0.00000 0.00000 -0.00003 -0.00003 0.76317 D2 -2.02389 0.00000 0.00000 -0.00020 -0.00020 -2.02409 D3 3.10306 -0.00001 0.00000 -0.00014 -0.00014 3.10292 D4 0.31597 -0.00001 0.00000 -0.00031 -0.00031 0.31566 D5 -0.62483 0.00000 0.00000 0.00001 0.00001 -0.62482 D6 2.87126 0.00000 0.00000 -0.00016 -0.00016 2.87110 D7 3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14145 D8 1.05055 0.00000 0.00000 -0.00003 -0.00003 1.05052 D9 -1.43558 0.00000 0.00000 -0.00001 -0.00001 -1.43559 D10 1.43554 0.00000 0.00000 -0.00010 -0.00010 1.43544 D11 -0.65543 0.00000 0.00000 -0.00006 -0.00006 -0.65550 D12 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D13 -1.05074 0.00000 0.00000 -0.00001 -0.00001 -1.05075 D14 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D15 0.65534 0.00000 0.00000 0.00005 0.00005 0.65539 D16 -0.76323 0.00000 0.00000 -0.00004 -0.00004 -0.76327 D17 -3.10274 0.00000 0.00000 0.00000 0.00000 -3.10274 D18 0.62508 -0.00001 0.00000 -0.00013 -0.00013 0.62495 D19 2.02388 0.00000 0.00000 0.00012 0.00012 2.02401 D20 -0.31563 0.00000 0.00000 0.00016 0.00016 -0.31547 D21 -2.87100 -0.00001 0.00000 0.00003 0.00003 -2.87096 D22 3.14155 -0.00001 0.00000 -0.00008 -0.00008 3.14147 D23 -1.05065 -0.00001 0.00000 -0.00012 -0.00012 -1.05077 D24 1.43545 -0.00001 0.00000 -0.00006 -0.00006 1.43539 D25 -1.43580 0.00000 0.00000 0.00007 0.00007 -1.43573 D26 0.65518 0.00000 0.00000 0.00004 0.00004 0.65521 D27 3.14128 0.00000 0.00000 0.00009 0.00009 3.14137 D28 1.05060 0.00000 0.00000 -0.00009 -0.00009 1.05051 D29 3.14158 0.00000 0.00000 -0.00013 -0.00013 3.14146 D30 -0.65550 0.00000 0.00000 -0.00007 -0.00007 -0.65557 D31 0.76316 0.00000 0.00000 -0.00007 -0.00007 0.76309 D32 -2.02422 0.00001 0.00000 0.00010 0.00010 -2.02412 D33 -0.62479 -0.00001 0.00000 -0.00017 -0.00017 -0.62496 D34 2.87102 0.00000 0.00000 0.00000 0.00000 2.87102 D35 3.10307 -0.00001 0.00000 -0.00015 -0.00015 3.10292 D36 0.31569 -0.00001 0.00000 0.00002 0.00002 0.31571 D37 -0.76317 0.00000 0.00000 -0.00001 -0.00001 -0.76318 D38 0.62486 0.00000 0.00000 0.00019 0.00019 0.62505 D39 -3.10291 0.00001 0.00000 0.00035 0.00035 -3.10256 D40 2.02421 -0.00001 0.00000 -0.00016 -0.00016 2.02404 D41 -2.87095 0.00000 0.00000 0.00004 0.00004 -2.87091 D42 -0.31553 0.00000 0.00000 0.00019 0.00019 -0.31534 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.507713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3162 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 5.9362 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5528 5.9362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3161 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7435 29.3604 111.352 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0079 121.8667 109.9698 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8662 121.8236 109.9647 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6388 145.9665 108.3447 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0685 95.2481 109.4092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8206 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4974 124.8076 124.8103 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1949 119.6772 115.5031 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1911 115.5069 119.6789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7398 111.351 29.364 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 109.9708 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8779 109.9647 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6201 108.3458 145.9654 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0882 109.4082 95.2455 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8196 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.746 111.352 29.3604 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0642 109.4092 95.2481 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6418 108.3447 145.9665 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8674 109.9647 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.011 109.9698 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8178 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4952 124.8103 124.8076 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.197 115.5031 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.196 119.6789 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7415 29.364 111.351 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0715 95.2455 109.4082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.634 145.9654 108.3458 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8702 121.8239 109.9647 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0113 121.8666 109.9708 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8177 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7283 26.8278 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9605 -152.0782 -64.3066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7924 179.0979 -125.2207 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1035 0.1918 55.7993 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8001 -1.0918 -6.7683 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.511 -179.9979 174.2517 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9962 179.9576 179.9955 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1922 23.5077 58.232 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2525 -135.108 -58.942 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2506 135.0412 58.9343 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5535 -21.4086 -62.8291 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0019 179.9757 179.9968 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2031 -23.5906 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9929 179.9595 179.9968 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5482 21.3438 62.8227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7296 -114.6983 -26.8475 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7736 125.1945 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8144 6.7415 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.96 64.2486 152.0929 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.084 -55.8587 -0.1668 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.496 -174.3116 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9977 179.9955 179.9576 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1979 -58.2398 -23.5906 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2454 58.9343 135.0412 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2655 -58.942 -135.108 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5389 62.8227 21.3438 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9822 179.9968 179.9757 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.195 58.232 23.5077 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9994 179.9968 179.9595 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5573 -62.8291 -21.4086 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7256 114.6734 26.8278 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9792 -64.3066 -152.0782 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7978 -6.7683 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4974 174.2517 -179.9979 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7926 -125.2207 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0878 55.7993 0.1918 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7264 -26.8475 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8017 1.0747 6.7415 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7834 -179.1072 125.1945 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9786 152.0929 64.2486 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4933 -179.9849 -174.3116 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0784 -0.1668 -55.8587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504243 -0.081138 0.453811 2 6 0 -1.122245 0.506900 -0.745457 3 6 0 -0.176434 -0.103025 -1.559975 4 6 0 0.176330 0.103033 1.560002 5 6 0 1.122233 -0.506982 0.745583 6 6 0 1.504294 0.081017 -0.453788 7 1 0 -2.212003 0.429480 1.083170 8 1 0 -1.301494 1.559758 -0.875128 9 1 0 1.301742 -1.559766 0.875462 10 1 0 1.568164 1.151926 -0.509240 11 1 0 2.211990 -0.429650 -1.083189 12 1 0 -1.568097 -1.152053 0.509121 13 1 0 0.128335 0.391175 -2.465870 14 1 0 -0.161434 -1.175220 -1.624548 15 1 0 0.161290 1.175251 1.624128 16 1 0 -0.128396 -0.390771 2.466126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412238 1.389247 0.000000 4 C 2.020372 2.676666 3.146611 0.000000 5 C 2.676724 2.879034 2.676811 1.389291 0.000000 6 C 3.146637 2.676780 2.020487 2.412327 1.389318 7 H 1.075987 2.130127 3.378360 2.457249 3.479664 8 H 2.121256 1.075850 2.121231 3.199354 3.573874 9 H 3.199638 3.574101 3.199759 2.121332 1.075846 10 H 3.447839 2.776716 2.392188 2.705391 2.127302 11 H 4.036609 3.479699 2.457351 3.378479 2.130248 12 H 1.074242 2.127176 2.705244 2.392199 2.776672 13 H 3.378302 2.130062 1.075994 4.036455 3.479648 14 H 2.705499 2.127320 1.074243 3.448098 2.777025 15 H 2.392102 2.776523 3.447689 1.074239 2.127243 16 H 2.457283 3.479628 4.036657 1.075994 2.130223 6 7 8 9 10 6 C 0.000000 7 H 4.036648 0.000000 8 H 3.199477 2.437516 0.000000 9 H 2.121344 4.043099 4.424120 0.000000 10 H 1.074244 4.165016 2.921495 3.056412 0.000000 11 H 1.075993 5.000293 4.042970 2.437628 1.801475 12 H 3.447788 1.801498 3.056328 2.921714 4.022625 13 H 2.457221 4.251391 2.437305 4.043211 2.545633 14 H 2.392376 3.756545 3.056382 2.922125 3.106610 15 H 2.705317 2.545846 2.921277 3.056378 2.555601 16 H 3.378485 2.631881 4.042858 2.437634 3.756466 11 12 13 14 15 11 H 0.000000 12 H 4.164898 0.000000 13 H 2.631953 3.756329 0.000000 14 H 2.545994 2.555735 1.801494 0.000000 15 H 3.756414 3.106503 4.164605 4.022780 0.000000 16 H 4.251654 2.546008 5.000193 4.165342 1.801473 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 0.977087 1.206059 -0.256814 2 6 0 1.412450 -0.000056 0.277697 3 6 0 0.977002 -1.206179 -0.256773 4 6 0 -0.976906 1.206213 0.256811 5 6 0 -1.412500 0.000121 -0.277727 6 6 0 -0.977139 -1.206114 0.256746 7 1 0 1.301083 2.125674 0.198249 8 1 0 1.804175 -0.000085 1.279698 9 1 0 -1.804540 0.000181 -1.279600 10 1 0 -0.822812 -1.277835 1.317425 11 1 0 -1.301066 -2.125731 -0.198379 12 1 0 0.822825 1.277652 -1.317509 13 1 0 1.300774 -2.125717 0.198621 14 1 0 0.822896 -1.278083 -1.317470 15 1 0 -0.822520 1.277766 1.317487 16 1 0 -1.300773 2.125923 -0.198167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908801 4.0337041 2.4717353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20678 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88844 0.89367 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29576 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48865 1.61263 1.62735 1.67687 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00060 2.28232 2.30817 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373197 0.438408 -0.112886 0.093329 -0.055814 -0.018441 2 C 0.438408 5.303821 0.438472 -0.055832 -0.052652 -0.055811 3 C -0.112886 0.438472 5.373130 -0.018444 -0.055796 0.093293 4 C 0.093329 -0.055832 -0.018444 5.373169 0.438427 -0.112860 5 C -0.055814 -0.052652 -0.055796 0.438427 5.303774 0.438470 6 C -0.018441 -0.055811 0.093293 -0.112860 0.438470 5.373098 7 H 0.387651 -0.044481 0.003386 -0.010548 0.001083 0.000187 8 H -0.042375 0.407694 -0.042377 0.000215 0.000010 0.000217 9 H 0.000216 0.000010 0.000217 -0.042364 0.407681 -0.042361 10 H 0.000461 -0.006391 -0.021009 0.000555 -0.049736 0.397088 11 H 0.000187 0.001083 -0.010537 0.003385 -0.044472 0.387642 12 H 0.397090 -0.049748 0.000553 -0.021009 -0.006390 0.000461 13 H 0.003388 -0.044499 0.387646 0.000187 0.001083 -0.010545 14 H 0.000552 -0.049723 0.397087 0.000460 -0.006387 -0.020994 15 H -0.021017 -0.006394 0.000461 0.397090 -0.049742 0.000554 16 H -0.010543 0.001083 0.000187 0.387646 -0.044471 0.003385 7 8 9 10 11 12 1 C 0.387651 -0.042375 0.000216 0.000461 0.000187 0.397090 2 C -0.044481 0.407694 0.000010 -0.006391 0.001083 -0.049748 3 C 0.003386 -0.042377 0.000217 -0.021009 -0.010537 0.000553 4 C -0.010548 0.000215 -0.042364 0.000555 0.003385 -0.021009 5 C 0.001083 0.000010 0.407681 -0.049736 -0.044472 -0.006390 6 C 0.000187 0.000217 -0.042361 0.397088 0.387642 0.000461 7 H 0.471743 -0.002378 -0.000016 -0.000011 0.000000 -0.024071 8 H -0.002378 0.468729 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468697 0.002273 -0.002376 0.000398 10 H -0.000011 0.000398 0.002273 0.474402 -0.024079 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024079 0.471744 -0.000011 12 H -0.024071 0.002275 0.000398 -0.000005 -0.000011 0.474403 13 H -0.000062 -0.002380 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000562 0.001856 15 H -0.000563 0.000398 0.002274 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003388 0.000552 -0.021017 -0.010543 2 C -0.044499 -0.049723 -0.006394 0.001083 3 C 0.387646 0.397087 0.000461 0.000187 4 C 0.000187 0.000460 0.397090 0.387646 5 C 0.001083 -0.006387 -0.049742 -0.044471 6 C -0.010545 -0.020994 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002376 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001856 0.000960 -0.000563 13 H 0.471777 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474378 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474408 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471738 Mulliken charges: 1 1 C -0.433402 2 C -0.225040 3 C -0.433384 4 C -0.433406 5 C -0.225068 6 C -0.433384 7 H 0.218414 8 H 0.207328 9 H 0.207344 10 H 0.223844 11 H 0.218409 12 H 0.223843 13 H 0.218405 14 H 0.223837 15 H 0.223848 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017712 3 C 0.008858 4 C 0.008854 5 C -0.017724 6 C 0.008869 Electronic spatial extent (au): = 569.8755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6427 ZZ= -36.8768 XY= 0.0007 XZ= 2.0258 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3216 ZZ= 2.0875 XY= 0.0007 XZ= 2.0258 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0009 ZZZ= -0.0001 XYY= -0.0008 XXY= 0.0009 XXZ= -0.0022 XZZ= 0.0009 YZZ= -0.0014 YYZ= 0.0004 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6336 YYYY= -308.2017 ZZZZ= -86.5002 XXXY= 0.0050 XXXZ= 13.2395 YYYX= 0.0036 YYYZ= -0.0007 ZZZX= 2.6560 ZZZY= 0.0004 XXYY= -111.4707 XXZZ= -73.4634 YYZZ= -68.8269 XXYZ= -0.0004 YYXZ= 4.0249 ZZXY= -0.0008 N-N= 2.317613068041D+02 E-N=-1.001863524633D+03 KE= 2.312267745059D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RHF|3-21G|C6H10|PN813|20-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-1.5042427613,-0.0811384949,0.4538110488|C, -1.1222445511,0.5069004312,-0.7454565102|C,-0.176433841,-0.1030246502, -1.5599753031|C,0.1763300527,0.1030331895,1.5600019516|C,1.1222334214, -0.5069823984,0.7455831674|C,1.5042941423,0.0810165966,-0.4537876356|H ,-2.2120033084,0.429479932,1.0831695496|H,-1.3014939755,1.5597580643,- 0.8751276114|H,1.3017424425,-1.559766027,0.8754623488|H,1.5681635185,1 .1519259162,-0.5092403954|H,2.2119896543,-0.4296503058,-1.0831894826|H ,-1.5680969789,-1.1520533825,0.5091211636|H,0.1283347623,0.3911753913, -2.4658696043|H,-0.1614340155,-1.1752200313,-1.6245483496|H,0.16128995 43,1.1752505691,1.6241277487|H,-0.1283964366,-0.39077115,2.4661263136| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=6.107e-009|RM SF=1.532e-005|Dipole=0.0000494,0.0000013,0.0000129|Quadrupole=-2.29458 81,1.8905268,0.4040613,-0.4345759,-3.1368197,-0.2802176|PG=C01 [X(C6H1 0)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 17:20:13 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5042427613,-0.0811384949,0.4538110488 C,0,-1.1222445511,0.5069004312,-0.7454565102 C,0,-0.176433841,-0.1030246502,-1.5599753031 C,0,0.1763300527,0.1030331895,1.5600019516 C,0,1.1222334214,-0.5069823984,0.7455831674 C,0,1.5042941423,0.0810165966,-0.4537876356 H,0,-2.2120033084,0.429479932,1.0831695496 H,0,-1.3014939755,1.5597580643,-0.8751276114 H,0,1.3017424425,-1.559766027,0.8754623488 H,0,1.5681635185,1.1519259162,-0.5092403954 H,0,2.2119896543,-0.4296503058,-1.0831894826 H,0,-1.5680969789,-1.1520533825,0.5091211636 H,0,0.1283347623,0.3911753913,-2.4658696043 H,0,-0.1614340155,-1.1752200313,-1.6245483496 H,0,0.1612899543,1.1752505691,1.6241277487 H,0,-0.1283964366,-0.39077115,2.4661263136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7435 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0079 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8662 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6388 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0685 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8206 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4974 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1949 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1911 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7398 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9997 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8779 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6201 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0882 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8196 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.746 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0642 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6418 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8674 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.011 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8178 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4952 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.197 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.196 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7415 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0715 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.634 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8702 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0113 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9605 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7924 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1035 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8001 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.511 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9962 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1922 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2525 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2506 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5535 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9981 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2031 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9929 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5482 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7296 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7736 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8144 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.96 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.084 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.496 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9977 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1979 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2454 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2655 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5389 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9822 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.195 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9994 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5573 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7256 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9792 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7978 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4974 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7926 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0878 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7264 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8017 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7834 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9786 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4933 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0784 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 -1.504243 -0.081138 0.453811 2 6 0 -1.122245 0.506900 -0.745457 3 6 0 -0.176434 -0.103025 -1.559975 4 6 0 0.176330 0.103033 1.560002 5 6 0 1.122233 -0.506982 0.745583 6 6 0 1.504294 0.081017 -0.453788 7 1 0 -2.212003 0.429480 1.083170 8 1 0 -1.301494 1.559758 -0.875128 9 1 0 1.301742 -1.559766 0.875462 10 1 0 1.568164 1.151926 -0.509240 11 1 0 2.211990 -0.429650 -1.083189 12 1 0 -1.568097 -1.152053 0.509121 13 1 0 0.128335 0.391175 -2.465870 14 1 0 -0.161434 -1.175220 -1.624548 15 1 0 0.161290 1.175251 1.624128 16 1 0 -0.128396 -0.390771 2.466126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412238 1.389247 0.000000 4 C 2.020372 2.676666 3.146611 0.000000 5 C 2.676724 2.879034 2.676811 1.389291 0.000000 6 C 3.146637 2.676780 2.020487 2.412327 1.389318 7 H 1.075987 2.130127 3.378360 2.457249 3.479664 8 H 2.121256 1.075850 2.121231 3.199354 3.573874 9 H 3.199638 3.574101 3.199759 2.121332 1.075846 10 H 3.447839 2.776716 2.392188 2.705391 2.127302 11 H 4.036609 3.479699 2.457351 3.378479 2.130248 12 H 1.074242 2.127176 2.705244 2.392199 2.776672 13 H 3.378302 2.130062 1.075994 4.036455 3.479648 14 H 2.705499 2.127320 1.074243 3.448098 2.777025 15 H 2.392102 2.776523 3.447689 1.074239 2.127243 16 H 2.457283 3.479628 4.036657 1.075994 2.130223 6 7 8 9 10 6 C 0.000000 7 H 4.036648 0.000000 8 H 3.199477 2.437516 0.000000 9 H 2.121344 4.043099 4.424120 0.000000 10 H 1.074244 4.165016 2.921495 3.056412 0.000000 11 H 1.075993 5.000293 4.042970 2.437628 1.801475 12 H 3.447788 1.801498 3.056328 2.921714 4.022625 13 H 2.457221 4.251391 2.437305 4.043211 2.545633 14 H 2.392376 3.756545 3.056382 2.922125 3.106610 15 H 2.705317 2.545846 2.921277 3.056378 2.555601 16 H 3.378485 2.631881 4.042858 2.437634 3.756466 11 12 13 14 15 11 H 0.000000 12 H 4.164898 0.000000 13 H 2.631953 3.756329 0.000000 14 H 2.545994 2.555735 1.801494 0.000000 15 H 3.756414 3.106503 4.164605 4.022780 0.000000 16 H 4.251654 2.546008 5.000193 4.165342 1.801473 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 0.977087 1.206059 -0.256814 2 6 0 1.412450 -0.000056 0.277697 3 6 0 0.977002 -1.206179 -0.256773 4 6 0 -0.976906 1.206213 0.256811 5 6 0 -1.412500 0.000121 -0.277727 6 6 0 -0.977139 -1.206114 0.256746 7 1 0 1.301083 2.125674 0.198249 8 1 0 1.804175 -0.000085 1.279698 9 1 0 -1.804540 0.000181 -1.279600 10 1 0 -0.822812 -1.277835 1.317425 11 1 0 -1.301066 -2.125731 -0.198379 12 1 0 0.822825 1.277652 -1.317509 13 1 0 1.300774 -2.125717 0.198621 14 1 0 0.822896 -1.278083 -1.317470 15 1 0 -0.822520 1.277766 1.317487 16 1 0 -1.300773 2.125923 -0.198167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908801 4.0337041 2.4717353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613068041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322447 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-11 7.66D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-12 3.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.33D-14 6.37D-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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20678 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88844 0.89367 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29576 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48865 1.61263 1.62735 1.67687 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00060 2.28232 2.30817 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373197 0.438408 -0.112886 0.093329 -0.055814 -0.018441 2 C 0.438408 5.303821 0.438472 -0.055832 -0.052652 -0.055811 3 C -0.112886 0.438472 5.373130 -0.018444 -0.055796 0.093293 4 C 0.093329 -0.055832 -0.018444 5.373169 0.438427 -0.112860 5 C -0.055814 -0.052652 -0.055796 0.438427 5.303774 0.438470 6 C -0.018441 -0.055811 0.093293 -0.112860 0.438470 5.373098 7 H 0.387651 -0.044481 0.003386 -0.010548 0.001083 0.000187 8 H -0.042375 0.407694 -0.042377 0.000215 0.000010 0.000217 9 H 0.000216 0.000010 0.000217 -0.042364 0.407681 -0.042361 10 H 0.000461 -0.006391 -0.021009 0.000555 -0.049736 0.397088 11 H 0.000187 0.001083 -0.010537 0.003385 -0.044472 0.387642 12 H 0.397090 -0.049748 0.000553 -0.021009 -0.006390 0.000461 13 H 0.003388 -0.044499 0.387646 0.000187 0.001083 -0.010545 14 H 0.000552 -0.049723 0.397087 0.000460 -0.006387 -0.020994 15 H -0.021017 -0.006394 0.000461 0.397090 -0.049742 0.000554 16 H -0.010543 0.001083 0.000187 0.387646 -0.044471 0.003385 7 8 9 10 11 12 1 C 0.387651 -0.042375 0.000216 0.000461 0.000187 0.397090 2 C -0.044481 0.407694 0.000010 -0.006391 0.001083 -0.049748 3 C 0.003386 -0.042377 0.000217 -0.021009 -0.010537 0.000553 4 C -0.010548 0.000215 -0.042364 0.000555 0.003385 -0.021009 5 C 0.001083 0.000010 0.407681 -0.049736 -0.044472 -0.006390 6 C 0.000187 0.000217 -0.042361 0.397088 0.387642 0.000461 7 H 0.471743 -0.002378 -0.000016 -0.000011 0.000000 -0.024071 8 H -0.002378 0.468729 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468697 0.002273 -0.002376 0.000398 10 H -0.000011 0.000398 0.002273 0.474402 -0.024079 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024079 0.471744 -0.000011 12 H -0.024071 0.002275 0.000398 -0.000005 -0.000011 0.474403 13 H -0.000062 -0.002380 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000562 0.001856 15 H -0.000563 0.000398 0.002274 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003388 0.000552 -0.021017 -0.010543 2 C -0.044499 -0.049723 -0.006394 0.001083 3 C 0.387646 0.397087 0.000461 0.000187 4 C 0.000187 0.000460 0.397090 0.387646 5 C 0.001083 -0.006387 -0.049742 -0.044471 6 C -0.010545 -0.020994 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002376 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001856 0.000960 -0.000563 13 H 0.471777 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474378 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474408 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471738 Mulliken charges: 1 1 C -0.433402 2 C -0.225040 3 C -0.433384 4 C -0.433406 5 C -0.225068 6 C -0.433384 7 H 0.218414 8 H 0.207328 9 H 0.207344 10 H 0.223844 11 H 0.218409 12 H 0.223843 13 H 0.218405 14 H 0.223837 15 H 0.223848 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017712 3 C 0.008858 4 C 0.008854 5 C -0.017724 6 C 0.008869 APT charges: 1 1 C 0.084232 2 C -0.212505 3 C 0.084220 4 C 0.084163 5 C -0.212435 6 C 0.084188 7 H 0.018030 8 H 0.027455 9 H 0.027467 10 H -0.009729 11 H 0.018042 12 H -0.009733 13 H 0.018017 14 H -0.009721 15 H -0.009733 16 H 0.018041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092529 2 C -0.185050 3 C 0.092516 4 C 0.092471 5 C -0.184968 6 C 0.092501 Electronic spatial extent (au): = 569.8755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6427 ZZ= -36.8768 XY= 0.0007 XZ= 2.0258 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3216 ZZ= 2.0875 XY= 0.0007 XZ= 2.0258 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0009 ZZZ= -0.0001 XYY= -0.0008 XXY= 0.0009 XXZ= -0.0022 XZZ= 0.0009 YZZ= -0.0014 YYZ= 0.0004 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6336 YYYY= -308.2017 ZZZZ= -86.5002 XXXY= 0.0050 XXXZ= 13.2395 YYYX= 0.0036 YYYZ= -0.0007 ZZZX= 2.6560 ZZZY= 0.0004 XXYY= -111.4707 XXZZ= -73.4634 YYZZ= -68.8269 XXYZ= -0.0004 YYXZ= 4.0249 ZZXY= -0.0008 N-N= 2.317613068041D+02 E-N=-1.001863524371D+03 KE= 2.312267744142D+02 Exact polarizability: 64.163 0.001 70.938 5.805 0.000 49.763 Approx polarizability: 63.869 0.001 69.188 7.402 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9892 -2.5467 -0.0007 -0.0006 -0.0006 0.9736 Low frequencies --- 2.1126 209.5703 395.9837 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0462936 2.5584214 0.4527207 Diagonal vibrational hyperpolarizability: -0.0242347 -0.0020362 -0.0054001 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9892 209.5703 395.9837 Red. masses -- 9.8859 2.2190 6.7639 Frc consts -- 3.8973 0.0574 0.6249 IR Inten -- 5.8648 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9076 Depolar (P) -- 0.4473 0.7341 0.3840 Depolar (U) -- 0.6181 0.8467 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 6 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 14 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1967 422.0561 497.1193 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3523 0.0000 Raman Activ -- 17.2170 0.0001 3.8799 Depolar (P) -- 0.7500 0.7126 0.5424 Depolar (U) -- 0.8571 0.8322 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 12 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.1376 574.8450 876.1690 Red. masses -- 1.5775 2.6375 1.6029 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2925 0.0000 171.7558 Raman Activ -- 0.0000 36.2117 0.0035 Depolar (P) -- 0.6950 0.7495 0.7223 Depolar (U) -- 0.8201 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 12 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 14 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6372 905.1924 909.6555 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0627 30.2495 0.0002 Raman Activ -- 9.7475 0.0000 0.7419 Depolar (P) -- 0.7222 0.7286 0.7500 Depolar (U) -- 0.8387 0.8430 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 2 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.01 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.01 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 11 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.25 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 14 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1802 1087.1446 1097.1039 Red. masses -- 1.2973 1.9466 1.2730 Frc consts -- 0.7939 1.3555 0.9028 IR Inten -- 3.4708 0.0004 38.3950 Raman Activ -- 0.0000 36.4264 0.0006 Depolar (P) -- 0.1917 0.1283 0.1268 Depolar (U) -- 0.3217 0.2274 0.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 5 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 8 1 0.00 -0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 9 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 10 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 11 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 12 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 13 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 14 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 15 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 16 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4308 1135.3567 1137.3327 Red. masses -- 1.0524 1.7032 1.0262 Frc consts -- 0.7604 1.2936 0.7821 IR Inten -- 0.0000 4.2872 2.7773 Raman Activ -- 3.5617 0.0001 0.0000 Depolar (P) -- 0.7500 0.7294 0.2691 Depolar (U) -- 0.8571 0.8435 0.4240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.05 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 0.26 0.16 0.10 0.31 0.26 0.10 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9225 1222.0041 1247.3593 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0054 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9881 12.6156 7.7106 Depolar (P) -- 0.6645 0.0864 0.7500 Depolar (U) -- 0.7984 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 9 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1619 1367.7984 1391.5672 Red. masses -- 1.3422 1.4594 1.8721 Frc consts -- 1.2698 1.6087 2.1359 IR Inten -- 6.1961 2.9411 0.0000 Raman Activ -- 0.0000 0.0001 23.8952 Depolar (P) -- 0.7472 0.5643 0.2107 Depolar (U) -- 0.8553 0.7215 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8273 1414.4290 1575.1960 Red. masses -- 1.3655 1.9621 1.4008 Frc consts -- 1.6037 2.3127 2.0478 IR Inten -- 0.0001 1.1714 4.9122 Raman Activ -- 26.1113 0.0031 0.0000 Depolar (P) -- 0.7500 0.7366 0.7496 Depolar (U) -- 0.8571 0.8483 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9503 1677.7070 1679.4576 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1980 11.5392 Raman Activ -- 18.3218 0.0001 0.0020 Depolar (P) -- 0.7500 0.7431 0.7485 Depolar (U) -- 0.8571 0.8526 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 13 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 14 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 15 1 0.08 -0.26 0.01 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6972 1731.9723 3299.2019 Red. masses -- 1.2185 2.5163 1.0604 Frc consts -- 2.0280 4.4473 6.8006 IR Inten -- 0.0012 0.0000 19.0069 Raman Activ -- 18.7466 3.3270 0.0352 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 4 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 10 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 11 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.33 0.17 12 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 13 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 14 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 16 1 0.06 0.15 0.32 0.03 0.02 0.22 0.11 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6819 3304.0025 3306.0418 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0139 0.0013 42.1421 Raman Activ -- 48.6641 149.1974 0.0040 Depolar (P) -- 0.7500 0.2681 0.3400 Depolar (U) -- 0.8571 0.4229 0.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 8 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 10 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.06 0.02 -0.33 11 1 0.11 0.31 0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 13 1 0.11 -0.31 0.16 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 0.05 0.02 0.33 15 1 0.05 0.01 0.33 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9028 3319.4784 3372.4925 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4693 IR Inten -- 26.5493 0.0015 6.2509 Raman Activ -- 0.0209 319.8804 0.0010 Depolar (P) -- 0.1151 0.1416 0.6629 Depolar (U) -- 0.2065 0.2481 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 5 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 13 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 14 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1268 3378.4769 3382.9983 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0001 0.0004 43.2889 Raman Activ -- 124.8656 93.2015 0.0009 Depolar (P) -- 0.6433 0.7500 0.7391 Depolar (U) -- 0.7829 0.8571 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 10 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 12 1 0.06 -0.03 0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 13 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 14 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11443 447.41537 730.15148 X 0.99990 0.00003 0.01382 Y -0.00003 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59088 4.03370 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.73 603.13 607.24 715.24 (Kelvin) 759.87 827.07 1260.61 1261.28 1302.37 1308.79 1466.37 1564.16 1578.49 1593.34 1633.52 1636.37 1676.06 1758.19 1794.67 1823.16 1967.95 2002.15 2031.30 2035.05 2266.35 2310.60 2413.84 2416.36 2418.15 2491.92 4746.81 4747.50 4753.72 4756.65 4772.28 4775.98 4852.26 4860.36 4860.87 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813472D-57 -57.089657 -131.453794 Total V=0 0.129331D+14 13.111703 30.190811 Vib (Bot) 0.216959D-69 -69.663623 -160.406419 Vib (Bot) 1 0.947894D+00 -0.023240 -0.053512 Vib (Bot) 2 0.451430D+00 -0.345410 -0.795336 Vib (Bot) 3 0.419128D+00 -0.377653 -0.869578 Vib (Bot) 4 0.415379D+00 -0.381556 -0.878564 Vib (Bot) 5 0.331455D+00 -0.479575 -1.104262 Vib (Bot) 6 0.303342D+00 -0.518068 -1.192895 Vib (Bot) 7 0.266451D+00 -0.574382 -1.322564 Vib (V=0) 0.344935D+01 0.537738 1.238187 Vib (V=0) 1 0.157168D+01 0.196365 0.452147 Vib (V=0) 2 0.117364D+01 0.069534 0.160109 Vib (V=0) 3 0.115243D+01 0.061616 0.141875 Vib (V=0) 4 0.115003D+01 0.060709 0.139788 Vib (V=0) 5 0.109989D+01 0.041347 0.095206 Vib (V=0) 6 0.108482D+01 0.035358 0.081416 Vib (V=0) 7 0.106657D+01 0.027987 0.064443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108168 11.761991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019466 -0.000031833 0.000026659 2 6 0.000011291 0.000008090 -0.000023164 3 6 0.000005407 0.000012166 -0.000032440 4 6 0.000009307 0.000006698 -0.000011026 5 6 0.000021246 0.000039579 -0.000028846 6 6 -0.000017983 -0.000013834 0.000045451 7 1 0.000009609 0.000002759 0.000014910 8 1 -0.000006051 -0.000001916 -0.000000662 9 1 -0.000005412 0.000000061 -0.000003385 10 1 0.000004649 -0.000004373 0.000000919 11 1 -0.000010633 -0.000007786 -0.000002676 12 1 -0.000011121 0.000000810 0.000008479 13 1 0.000013420 -0.000007868 -0.000002221 14 1 0.000001880 0.000003975 0.000006407 15 1 0.000003398 0.000001206 0.000011323 16 1 -0.000009541 -0.000007732 -0.000009727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045451 RMS 0.000015318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060797 RMS 0.000010917 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 --- -0.27714 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02538 0.02690 0.02834 0.02949 Eigenvalues --- 0.03103 0.03643 0.03928 0.04883 0.05161 Eigenvalues --- 0.05728 0.07220 0.07923 0.08186 0.08290 Eigenvalues --- 0.08513 0.08844 0.09574 0.14240 0.14939 Eigenvalues --- 0.15548 0.16615 0.29220 0.38966 0.39052 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46500 0.47692 Eigenvalues --- 0.53282 0.59832 Eigenvectors required to have negative eigenvalues: A10 A25 A1 A16 R10 1 0.25436 0.25435 -0.25434 -0.25433 -0.24271 R13 R5 R1 A2 A20 1 0.24270 0.24267 -0.24265 0.15545 0.15545 Angle between quadratic step and forces= 62.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016474 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00006 0.00000 0.00008 0.00008 2.62534 R2 5.94628 -0.00001 0.00000 0.00006 0.00006 5.94634 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.62530 0.00002 0.00000 0.00004 0.00004 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94623 0.00000 0.00000 0.00011 0.00011 5.94634 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62543 -0.00006 0.00000 -0.00009 -0.00009 2.62534 R14 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00781 -0.00001 0.00000 -0.00003 -0.00003 1.00778 A2 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A3 2.07461 0.00001 0.00000 0.00014 0.00014 2.07474 A4 2.45461 -0.00001 0.00000 -0.00028 -0.00028 2.45433 A5 1.69417 0.00001 0.00000 0.00021 0.00021 1.69437 A6 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A7 2.10308 0.00001 0.00000 0.00007 0.00007 2.10314 A8 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 A10 1.00775 -0.00001 0.00000 0.00003 0.00003 1.00778 A11 2.07694 0.00002 0.00000 0.00014 0.00014 2.07707 A12 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A13 2.45428 0.00000 0.00000 0.00005 0.00005 2.45433 A14 1.69451 0.00000 0.00000 -0.00014 -0.00014 1.69437 A15 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 1.00786 -0.00001 0.00000 -0.00008 -0.00008 1.00778 A17 1.69409 0.00001 0.00000 0.00028 0.00028 1.69437 A18 2.45466 -0.00001 0.00000 -0.00033 -0.00033 2.45433 A19 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A20 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A21 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A22 2.10304 0.00000 0.00000 0.00010 0.00010 2.10314 A23 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A24 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A25 1.00778 -0.00001 0.00000 0.00000 0.00000 1.00778 A26 1.69422 0.00001 0.00000 0.00016 0.00016 1.69437 A27 2.45453 -0.00001 0.00000 -0.00020 -0.00020 2.45433 A28 2.07468 0.00000 0.00000 0.00007 0.00007 2.07474 A29 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A30 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.76320 0.00000 0.00000 -0.00004 -0.00004 0.76316 D2 -2.02389 0.00000 0.00000 -0.00007 -0.00007 -2.02396 D3 3.10306 -0.00001 0.00000 -0.00038 -0.00038 3.10268 D4 0.31597 -0.00001 0.00000 -0.00040 -0.00040 0.31556 D5 -0.62483 0.00000 0.00000 -0.00020 -0.00020 -0.62503 D6 2.87126 0.00000 0.00000 -0.00022 -0.00022 2.87103 D7 3.14153 0.00000 0.00000 0.00007 0.00007 3.14159 D8 1.05055 0.00000 0.00000 0.00009 0.00009 1.05064 D9 -1.43558 0.00000 0.00000 0.00006 0.00006 -1.43552 D10 1.43554 0.00000 0.00000 -0.00002 -0.00002 1.43552 D11 -0.65543 0.00000 0.00000 0.00000 0.00000 -0.65543 D12 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D13 -1.05074 0.00000 0.00000 0.00010 0.00010 -1.05064 D14 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D15 0.65534 0.00000 0.00000 0.00009 0.00009 0.65543 D16 -0.76323 0.00000 0.00000 0.00007 0.00007 -0.76316 D17 -3.10274 0.00000 0.00000 0.00005 0.00005 -3.10268 D18 0.62508 -0.00001 0.00000 -0.00005 -0.00005 0.62503 D19 2.02388 0.00000 0.00000 0.00008 0.00008 2.02396 D20 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31556 D21 -2.87100 -0.00001 0.00000 -0.00004 -0.00004 -2.87103 D22 3.14155 -0.00001 0.00000 0.00004 0.00004 3.14159 D23 -1.05065 -0.00001 0.00000 0.00001 0.00001 -1.05064 D24 1.43545 -0.00001 0.00000 0.00007 0.00007 1.43552 D25 -1.43580 0.00000 0.00000 0.00028 0.00028 -1.43552 D26 0.65518 0.00000 0.00000 0.00026 0.00026 0.65543 D27 3.14128 0.00000 0.00000 0.00031 0.00031 3.14159 D28 1.05060 0.00000 0.00000 0.00004 0.00004 1.05064 D29 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D30 -0.65550 0.00000 0.00000 0.00007 0.00007 -0.65543 D31 0.76316 0.00000 0.00000 0.00000 0.00000 0.76316 D32 -2.02422 0.00001 0.00000 0.00026 0.00026 -2.02396 D33 -0.62479 -0.00001 0.00000 -0.00024 -0.00024 -0.62503 D34 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D35 3.10307 -0.00001 0.00000 -0.00038 -0.00038 3.10268 D36 0.31569 -0.00001 0.00000 -0.00013 -0.00013 0.31556 D37 -0.76317 0.00000 0.00000 0.00001 0.00001 -0.76316 D38 0.62486 0.00000 0.00000 0.00017 0.00017 0.62503 D39 -3.10291 0.00001 0.00000 0.00022 0.00022 -3.10268 D40 2.02421 -0.00001 0.00000 -0.00025 -0.00025 2.02396 D41 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D42 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31556 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.063845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7435 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0079 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8662 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6388 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0685 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8206 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4974 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1949 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1911 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7398 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8779 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6201 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0882 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8196 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.746 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0642 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6418 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8674 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.011 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8178 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4952 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.197 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.196 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7415 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0715 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.634 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8702 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0113 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7283 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9605 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7924 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1035 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8001 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.511 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9962 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1922 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2525 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2506 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5535 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0019 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2031 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9929 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5482 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7296 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7736 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8144 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.96 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.084 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.496 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9977 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1979 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2454 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2655 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5389 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9822 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.195 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9994 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5573 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7256 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9792 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7978 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4974 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7926 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0878 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7264 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8017 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7834 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9786 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4933 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|PN813|20-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.5042427613,-0.0811384949,0.4538110488|C,-1. 1222445511,0.5069004312,-0.7454565102|C,-0.176433841,-0.1030246502,-1. 5599753031|C,0.1763300527,0.1030331895,1.5600019516|C,1.1222334214,-0. 5069823984,0.7455831674|C,1.5042941423,0.0810165966,-0.4537876356|H,-2 .2120033084,0.429479932,1.0831695496|H,-1.3014939755,1.5597580643,-0.8 751276114|H,1.3017424425,-1.559766027,0.8754623488|H,1.5681635185,1.15 19259162,-0.5092403954|H,2.2119896543,-0.4296503058,-1.0831894826|H,-1 .5680969789,-1.1520533825,0.5091211636|H,0.1283347623,0.3911753913,-2. 4658696043|H,-0.1614340155,-1.1752200313,-1.6245483496|H,0.1612899543, 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 17:20:25 2015.