Entering Link 1 = C:\G09W\l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_t s_guess3.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.02313 0.9188 -2.64339 C 1.19192 0.79556 -1.3044 C 0.45516 -0.31624 -0.53453 C -0.36713 0.53846 0.44778 C 0.08404 1.94709 0.01906 C -0.82755 2.8424 -0.43257 H 1.53503 1.69128 -3.1783 H 2.14224 1.14583 -0.95929 H 0.93516 2.40048 0.48268 H -1.86078 2.57058 -0.49129 H -0.51407 3.82113 -0.73045 H 0.37796 0.24361 -3.16568 H 1.17013 -0.95612 -0.06094 H -0.1392 -0.88829 -1.21599 H -1.40978 0.35119 0.29708 H -0.10046 0.28337 1.45213 ----------- boat_guess3 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.39195 0.5557 0.47693 C -0.09741 2.04707 0.23063 C -1.10147 2.88725 -0.11944 C 0.94735 1.46378 -2.52548 C 1.12907 1.19494 -1.20971 C 0.51838 -0.07677 -0.59213 H -0.12527 0.30061 1.48127 H 0.89999 2.41992 0.33589 H 1.69686 1.86627 -0.59993 H -0.01022 -0.62119 -1.34651 H 1.2991 -0.68902 -0.19146 H -1.4346 0.36843 0.32622 H -0.89682 3.92346 -0.29057 H -2.09887 2.5144 -0.2247 H 0.37956 0.79245 -3.13526 H 1.37166 2.34737 -2.95458 Iteration 1 RMS(Cart)= 0.09458339 RMS(Int)= 0.40641633 Iteration 2 RMS(Cart)= 0.05521278 RMS(Int)= 0.36766432 Iteration 3 RMS(Cart)= 0.05799302 RMS(Int)= 0.34229629 Iteration 4 RMS(Cart)= 0.06128813 RMS(Int)= 0.32851655 Iteration 5 RMS(Cart)= 0.05571290 RMS(Int)= 0.32041686 Iteration 6 RMS(Cart)= 0.04764713 RMS(Int)= 0.31685861 Iteration 7 RMS(Cart)= 0.02358168 RMS(Int)= 0.31642879 Iteration 8 RMS(Cart)= 0.00027988 RMS(Int)= 0.31643006 Iteration 9 RMS(Cart)= 0.00000377 RMS(Int)= 0.31642971 Iteration 10 RMS(Cart)= 0.00000025 RMS(Int)= 0.31642954 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.31642947 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.31642944 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.31642942 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.31642942 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31642942 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31642941 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31642941 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31642941 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31642941 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.7465 0.1746 0.1856 1.0628 2 6.5497 4.7284 -1.8198 -1.8213 1.0009 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7380 -0.1746 -0.1722 0.9861 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 4.7314 1.8198 1.8212 1.0008 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.7327 -0.1746 -0.1774 1.0162 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.7251 0.1746 0.1642 0.9403 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 1.0318 1.3888 0.3568 0.3569 1.0005 18 2.0944 2.0647 -0.0919 -0.0297 0.3237 19 2.0944 2.0495 -0.0919 -0.0449 0.4890 20 1.7453 1.8496 0.1220 0.1042 0.8545 21 1.9173 1.9448 0.0360 0.0275 0.7633 22 2.0944 2.0356 -0.0919 -0.0588 0.6399 23 2.0944 2.1082 0.0000 0.0138 24 1.9818 2.0449 0.0563 0.0631 1.1214 25 2.0944 2.1021 0.0000 0.0077 26 1.7453 1.3953 -0.3568 -0.3500 0.9811 27 1.9106 2.0705 0.0919 0.1599 1.7403 28 1.9106 2.0412 0.0919 0.1306 1.4216 29 1.9893 1.8500 -0.1220 -0.1393 1.1420 30 1.9893 1.9407 -0.0360 -0.0485 1.3488 31 1.9106 2.0366 0.0919 0.1260 1.3709 32 1.7453 1.3909 -0.3568 -0.3544 0.9934 33 1.9106 1.9012 0.0033 -0.0094 34 1.9106 1.8292 -0.0827 -0.0814 0.9847 35 1.9893 2.0766 0.0526 0.0873 1.6617 36 1.9893 2.0897 0.0526 0.1004 1.9104 37 1.9106 2.0206 0.0919 0.1099 1.1964 38 2.0944 2.1020 0.0000 0.0076 39 2.0944 2.0793 0.0000 -0.0151 40 1.9818 2.0595 0.0563 0.0777 1.3807 41 1.0318 1.3987 0.3568 0.3669 1.0283 42 1.9173 2.0385 0.0360 0.1212 3.3673 43 1.7453 1.8583 0.1220 0.1130 0.9266 44 2.0944 2.0336 -0.0919 -0.0608 0.6621 45 2.0944 2.0593 -0.0919 -0.0351 0.3816 46 2.0944 1.9907 -0.0919 -0.1037 1.1284 47 1.6827 1.8908 0.2059 0.2081 1.0110 48 -1.9509 -1.5015 0.4518 0.4494 0.9946 49 -3.1416 -2.6012 0.5236 0.5404 1.0321 50 -0.4920 0.2898 0.7696 0.7817 1.0158 51 0.0000 -0.0089 0.0000 -0.0089 52 2.6496 2.8821 0.2460 0.2324 0.9449 53 0.0000 -0.0048 0.0000 -0.0048 54 -1.9861 -2.0089 -0.0251 -0.0228 0.9082 55 2.0784 2.0275 -0.0211 -0.0509 2.4148 56 -2.0784 -2.0409 0.0211 0.0376 1.7816 57 2.2186 2.2382 -0.0040 0.0196 58 0.0000 -0.0085 0.0000 -0.0085 59 1.9861 2.0114 0.0251 0.0253 1.0092 60 0.0000 0.0074 0.0000 0.0074 61 -2.2186 -2.2394 0.0040 -0.0208 62 -2.0944 -1.8836 0.2059 0.2108 1.0241 63 2.0944 2.6049 0.5236 0.5105 0.9750 64 0.0000 0.0148 0.0000 0.0148 65 1.5708 1.5169 -0.0559 -0.0539 0.9639 66 -0.5236 -0.2778 0.2618 0.2458 0.9387 67 -2.6180 -2.8679 -0.2618 -0.2499 0.9546 68 0.0000 -0.0083 0.0000 -0.0083 69 2.0944 2.0386 -0.0541 -0.0558 1.0309 70 -2.0944 -2.0721 0.0080 0.0223 71 2.0363 2.0354 0.0211 -0.0009 -0.0411 72 -2.1525 -2.2009 -0.0331 -0.0484 1.4648 73 -0.0581 -0.0284 0.0291 0.0297 1.0224 74 -2.0363 -2.0180 0.0251 0.0183 0.7281 75 0.0581 0.0288 -0.0291 -0.0293 1.0082 76 2.1525 2.2014 0.0331 0.0488 1.4773 77 2.0944 1.8972 -0.2059 -0.1971 0.9577 78 -1.5708 -1.5589 0.0559 0.0119 0.2123 79 0.0581 0.0466 -0.0291 -0.0115 0.3968 80 2.6761 2.8736 0.2327 0.1975 0.8486 81 -2.1525 -2.6186 -0.4945 -0.4661 0.9424 82 0.4655 0.2084 -0.2327 -0.2570 1.1044 83 -1.6827 -1.8906 -0.2059 -0.2080 1.0102 84 0.0000 0.1187 0.0000 0.1187 85 3.1416 2.5860 -0.5236 -0.5556 1.0611 86 1.9509 1.5621 -0.4518 -0.3888 0.8605 87 -2.6496 -2.7118 2.8956 -0.0621 -0.0215 88 0.4920 -0.2445 -0.7696 -0.7365 0.9570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4534 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 2.5022 3.466 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4489 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 2.5037 1.54 3.466 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4461 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4421 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.5699 59.1189 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.2957 120.0 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 117.4258 120.0 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 105.9715 100.0001 113.9764 estimate D2E/DX2 ! ! A5 A(6,1,12) 111.4268 109.8531 113.9764 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.6312 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7934 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.1656 113.5481 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.4404 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.9454 100.0 59.1189 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.633 109.4712 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 116.9549 109.4712 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 105.9958 113.9764 100.0001 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.1956 113.9764 109.8531 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.6884 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 79.6936 100.0 59.1189 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.931 109.4712 109.8531 estimate D2E/DX2 ! ! A18 A(3,4,16) 104.8081 109.4712 100.0001 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9811 113.9764 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7302 113.9764 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.7697 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.4371 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.1344 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0023 113.5481 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1386 59.1189 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 116.7952 109.8531 113.9764 estimate D2E/DX2 ! ! A27 A(1,6,11) 106.4755 100.0001 113.9764 estimate D2E/DX2 ! ! A28 A(5,6,10) 116.5145 120.0 109.4712 estimate D2E/DX2 ! ! A29 A(5,6,11) 117.9911 120.0 109.4712 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.0596 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.3344 96.4102 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -86.0274 -111.7766 -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -149.0358 -179.9999 -120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 16.6024 -28.1867 60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.5077 0.0 0.0 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 165.1304 151.8132 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.2769 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -115.101 -113.7953 -116.6705 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 116.1694 119.0864 116.6705 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -116.9343 -119.0864 -116.6705 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 128.2416 127.1183 126.6591 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.488 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 115.2461 113.7953 116.6705 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.4219 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -128.3077 -127.1183 -126.6591 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.9204 -120.0 -96.4102 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 149.2499 120.0 179.9999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.85 0.0 0.0 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 86.9105 90.0 83.5898 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -15.9192 -30.0 -0.0001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -164.3191 -150.0 -180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.4729 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.8019 120.0 113.7953 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7211 -120.0 -119.0864 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 116.6208 116.6705 119.0864 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -126.1045 -123.3295 -127.1183 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -1.6274 -3.3295 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -115.6237 -116.6705 -113.7953 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 1.6511 3.3295 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 126.1281 123.3295 127.1183 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.7043 120.0 96.4102 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.3194 -90.0 -83.5898 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 2.6689 3.3295 0.0 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 164.6452 153.3295 180.0 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -150.0334 -123.3295 -179.9999 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 11.9429 26.6705 0.0001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.325 -96.4102 -120.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 6.8016 0.0 0.0 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 148.166 179.9999 120.0 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.4993 111.7766 60.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -155.374 -151.8132 180.0 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -14.0097 28.1867 -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707689 1.256006 -2.473809 2 6 0 1.168551 0.711489 -1.207516 3 6 0 0.775447 -0.617342 -0.784508 4 6 0 -0.586590 0.765618 0.796940 5 6 0 0.092245 1.808411 0.060070 6 6 0 -0.633346 2.634455 -0.873082 7 1 0 1.343878 1.942562 -2.992273 8 1 0 1.978594 1.216745 -0.724353 9 1 0 1.041979 2.158037 0.407444 10 1 0 -1.695367 2.506569 -0.898686 11 1 0 -0.312672 3.647087 -1.002103 12 1 0 0.078744 0.635510 -3.077392 13 1 0 1.450291 -1.182343 -0.176018 14 1 0 0.148990 -1.172920 -1.450680 15 1 0 -1.624661 0.588484 0.607381 16 1 0 -0.237974 0.490768 1.770502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453406 0.000000 3 C 2.523442 1.448882 0.000000 4 C 3.551540 2.664825 2.503737 0.000000 5 C 2.665420 1.992096 2.657886 1.446102 0.000000 6 C 2.502164 2.656403 3.544958 2.506734 1.442084 7 H 1.070000 2.175232 3.427893 4.412486 3.301723 8 H 2.162715 1.070000 2.194324 3.016292 2.126899 9 H 3.037602 2.171777 3.032246 2.177791 1.070000 10 H 3.133625 3.394071 3.984568 2.671225 2.145273 11 H 2.987361 3.294534 4.406439 3.407997 2.161689 12 H 1.070000 2.165615 2.704136 3.933197 3.349559 13 H 3.431740 2.174848 1.070000 2.981625 3.293119 14 H 2.694182 2.156300 1.070000 3.057908 3.342741 15 H 3.921629 3.333319 3.025209 1.070000 2.176130 16 H 4.415206 3.300852 2.963614 1.070000 2.184217 6 7 8 9 10 6 C 0.000000 7 H 2.979781 0.000000 8 H 2.975609 2.464373 0.000000 9 H 2.161813 3.419889 1.744775 0.000000 10 H 1.070000 3.733393 3.897695 3.052951 0.000000 11 H 1.070000 3.100054 3.351657 2.457472 1.795361 12 H 3.059711 1.821042 3.079619 3.923007 3.375662 13 H 4.404020 4.208045 2.517021 3.415448 4.901580 14 H 3.929602 3.675662 3.096046 3.917311 4.152709 15 H 2.713020 4.858319 3.892515 3.100716 2.439732 16 H 3.426405 5.224364 3.415335 2.505193 3.648563 11 12 13 14 15 11 H 0.000000 12 H 3.678264 0.000000 13 H 5.207096 3.688319 0.000000 14 H 4.862799 2.433422 1.821602 0.000000 15 H 3.696864 4.059723 3.633851 3.237900 0.000000 16 H 4.201817 4.860384 3.072211 3.646041 1.812540 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 -1.257606 -1.258760 -0.226515 2 6 0 -0.999119 -0.001680 0.455631 3 6 0 -1.248817 1.264555 -0.202820 4 6 0 1.254852 1.251393 -0.215722 5 6 0 0.992976 -0.003257 0.453968 6 6 0 1.244533 -1.255319 -0.215857 7 1 0 -1.553369 -2.102970 0.360627 8 1 0 -0.850270 -0.042033 1.514458 9 1 0 0.894280 -0.014424 1.519348 10 1 0 1.730871 -1.198793 -1.167267 11 1 0 1.546607 -2.091519 0.379474 12 1 0 -1.644319 -1.208365 -1.222915 13 1 0 -1.536188 2.104908 0.393942 14 1 0 -1.641024 1.224923 -1.197558 15 1 0 1.596698 1.236450 -1.229536 16 1 0 1.535800 2.110225 0.357319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2851522 3.6257678 2.2883798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4822917444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.432922939 A.U. after 16 cycles Convg = 0.7661D-08 -V/T = 2.0027 ********************************************************************** 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 -- -11.18446 -11.18302 -11.17215 -11.17164 -11.17111 Alpha occ. eigenvalues -- -11.16863 -1.08879 -1.01333 -0.91569 -0.87735 Alpha occ. eigenvalues -- -0.80431 -0.72513 -0.65650 -0.61908 -0.59385 Alpha occ. eigenvalues -- -0.56416 -0.53377 -0.53234 -0.50494 -0.48690 Alpha occ. eigenvalues -- -0.47855 -0.25380 -0.24072 Alpha virt. eigenvalues -- 0.08892 0.09457 0.25130 0.29992 0.30543 Alpha virt. eigenvalues -- 0.32733 0.34165 0.35168 0.36488 0.36910 Alpha virt. eigenvalues -- 0.37274 0.40314 0.44843 0.49333 0.52963 Alpha virt. eigenvalues -- 0.55289 0.59788 0.82636 0.87516 0.96719 Alpha virt. eigenvalues -- 0.97332 0.98351 1.00995 1.02458 1.03500 Alpha virt. eigenvalues -- 1.05497 1.06246 1.10977 1.13694 1.20692 Alpha virt. eigenvalues -- 1.23388 1.24092 1.27421 1.30850 1.32609 Alpha virt. eigenvalues -- 1.36777 1.37099 1.37608 1.37946 1.38912 Alpha virt. eigenvalues -- 1.44509 1.45423 1.50561 1.62909 1.73370 Alpha virt. eigenvalues -- 1.78118 1.87787 2.05153 2.09252 2.30896 Alpha virt. eigenvalues -- 2.95898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266349 0.457350 -0.077385 -0.003656 -0.055679 0.034273 2 C 0.457350 5.790558 0.468626 -0.055947 -0.432841 -0.056333 3 C -0.077385 0.468626 5.268805 0.022174 -0.057841 -0.003772 4 C -0.003656 -0.055947 0.022174 5.265222 0.470923 -0.080597 5 C -0.055679 -0.432841 -0.057841 0.470923 5.798610 0.452371 6 C 0.034273 -0.056333 -0.003772 -0.080597 0.452371 5.272447 7 H 0.388472 -0.048612 0.002145 -0.000012 0.000734 -0.000305 8 H -0.038614 0.409378 -0.032928 -0.000006 -0.025403 0.000019 9 H 0.000609 -0.027617 -0.000358 -0.034340 0.411466 -0.037432 10 H 0.000124 0.001085 0.000087 -0.000586 -0.053856 0.395626 11 H -0.000451 0.000792 -0.000008 0.002449 -0.049854 0.388608 12 H 0.394668 -0.051823 0.000064 0.000117 0.001017 -0.000665 13 H 0.002176 -0.048290 0.388134 -0.000214 0.000740 -0.000011 14 H -0.000111 -0.052852 0.395474 -0.000445 0.001115 0.000122 15 H 0.000127 0.000833 -0.001191 0.395306 -0.049876 -0.000028 16 H -0.000014 0.000682 -0.000205 0.387914 -0.046896 0.002151 7 8 9 10 11 12 1 C 0.388472 -0.038614 0.000609 0.000124 -0.000451 0.394668 2 C -0.048612 0.409378 -0.027617 0.001085 0.000792 -0.051823 3 C 0.002145 -0.032928 -0.000358 0.000087 -0.000008 0.000064 4 C -0.000012 -0.000006 -0.034340 -0.000586 0.002449 0.000117 5 C 0.000734 -0.025403 0.411466 -0.053856 -0.049854 0.001017 6 C -0.000305 0.000019 -0.037432 0.395626 0.388608 -0.000665 7 H 0.469546 -0.000546 0.000022 -0.000021 -0.000025 -0.024201 8 H -0.000546 0.440190 -0.007788 -0.000018 0.000053 0.001785 9 H 0.000022 -0.007788 0.437594 0.001946 -0.001005 -0.000020 10 H -0.000021 -0.000018 0.001946 0.474724 -0.027758 -0.000042 11 H -0.000025 0.000053 -0.001005 -0.027758 0.478461 -0.000019 12 H -0.024201 0.001785 -0.000020 -0.000042 -0.000019 0.468669 13 H -0.000059 -0.000649 0.000034 0.000001 0.000000 0.000027 14 H 0.000034 0.001669 -0.000012 -0.000004 0.000001 0.001620 15 H 0.000001 -0.000014 0.001607 0.001605 0.000027 -0.000005 16 H 0.000000 0.000021 -0.000447 0.000047 -0.000063 0.000001 13 14 15 16 1 C 0.002176 -0.000111 0.000127 -0.000014 2 C -0.048290 -0.052852 0.000833 0.000682 3 C 0.388134 0.395474 -0.001191 -0.000205 4 C -0.000214 -0.000445 0.395306 0.387914 5 C 0.000740 0.001115 -0.049876 -0.046896 6 C -0.000011 0.000122 -0.000028 0.002151 7 H -0.000059 0.000034 0.000001 0.000000 8 H -0.000649 0.001669 -0.000014 0.000021 9 H 0.000034 -0.000012 0.001607 -0.000447 10 H 0.000001 -0.000004 0.001605 0.000047 11 H 0.000000 0.000001 0.000027 -0.000063 12 H 0.000027 0.001620 -0.000005 0.000001 13 H 0.468561 -0.024095 -0.000023 -0.000016 14 H -0.024095 0.466574 -0.000021 -0.000024 15 H -0.000023 -0.000021 0.465419 -0.024679 16 H -0.000016 -0.000024 -0.024679 0.468592 Mulliken atomic charges: 1 1 C -0.368239 2 C -0.354989 3 C -0.371820 4 C -0.368302 5 C -0.364730 6 C -0.366473 7 H 0.212829 8 H 0.252851 9 H 0.255742 10 H 0.207040 11 H 0.208791 12 H 0.208807 13 H 0.213687 14 H 0.210956 15 H 0.210913 16 H 0.212937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053397 2 C -0.102138 3 C 0.052823 4 C 0.055547 5 C -0.108988 6 C 0.049359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.3320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0192 Y= 0.1243 Z= 0.6708 Tot= 0.6825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6351 YY= -38.2049 ZZ= -36.1524 XY= 0.0258 XZ= 0.0504 YZ= -0.2966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9710 YY= 0.4592 ZZ= 2.5118 XY= 0.0258 XZ= 0.0504 YZ= -0.2966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5156 YYY= 1.0349 ZZZ= 1.4970 XYY= -0.1140 XXY= -0.3612 XXZ= -5.4716 XZZ= 0.0520 YZZ= 0.2398 YYZ= 3.8961 XYZ= -0.0917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.6857 YYYY= -335.5352 ZZZZ= -91.7303 XXXY= -1.0876 XXXZ= -0.2142 YYYX= 0.7677 YYYZ= -0.6550 ZZZX= 0.4901 ZZZY= -0.9983 XXYY= -107.6797 XXZZ= -76.6595 YYZZ= -73.1409 XXYZ= 0.0126 YYXZ= -0.2647 ZZXY= 0.2387 N-N= 2.244822917444D+02 E-N=-9.867489080828D+02 KE= 2.307988642672D+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 0.028736176 -0.035937980 0.065250420 2 6 0.037339709 -0.115966641 -0.134467928 3 6 0.031395963 0.070588130 -0.032846988 4 6 0.032775095 0.061544957 -0.031921650 5 6 -0.146796374 0.067750781 0.091963635 6 6 0.030720932 -0.033309699 0.056870794 7 1 -0.006412522 0.012582648 0.004758074 8 1 0.002983189 -0.010463871 -0.006458827 9 1 -0.006707718 0.000121391 0.004035581 10 1 -0.001724354 -0.008740619 -0.012096314 11 1 0.010293648 -0.001699787 -0.013199170 12 1 -0.007899516 0.003325634 0.001436471 13 1 -0.006408052 0.003349811 0.013720605 14 1 -0.008293130 0.000715591 0.004056916 15 1 0.000157721 -0.004120786 -0.007002997 16 1 0.009839233 -0.009739559 -0.004098622 ------------------------------------------------------------------- Cartesian Forces: Max 0.146796374 RMS 0.044191860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089152292 RMS 0.028405989 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 --- 0.00642 0.01480 0.01714 0.01824 0.03075 Eigenvalues --- 0.03178 0.03390 0.03581 0.04548 0.04607 Eigenvalues --- 0.04629 0.04689 0.04793 0.05909 0.07408 Eigenvalues --- 0.07594 0.07680 0.08133 0.08371 0.08878 Eigenvalues --- 0.08934 0.10186 0.10394 0.12579 0.15146 Eigenvalues --- 0.15409 0.17000 0.22031 0.35092 0.36557 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38049 0.386671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D29 D11 D15 D30 1 0.22073 0.21813 0.21597 0.21444 0.21425 D26 D27 D12 D8 D13 1 0.21358 0.20970 0.20969 0.19783 0.19646 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05397 -0.05397 -0.00011 0.04548 2 R2 -0.56162 0.56162 0.00235 0.01480 3 R3 0.00000 0.00000 -0.00559 0.01714 4 R4 0.00000 0.00000 -0.00193 0.01824 5 R5 -0.05462 0.05462 -0.01909 0.03075 6 R6 0.00000 0.00000 -0.04643 0.03178 7 R7 0.56161 -0.56161 0.00797 0.03390 8 R8 0.00000 0.00000 0.04673 0.03581 9 R9 0.00000 0.00000 0.00017 0.00642 10 R10 -0.05363 0.05363 0.00816 0.04607 11 R11 0.00000 0.00000 -0.00932 0.04629 12 R12 0.00000 0.00000 -0.00410 0.04689 13 R13 0.05429 -0.05429 -0.00748 0.04793 14 R14 0.00000 0.00000 -0.00102 0.05909 15 R15 0.00000 0.00000 -0.00138 0.07408 16 R16 0.00000 0.00000 0.00331 0.07594 17 A1 0.10795 -0.10795 -0.00298 0.07680 18 A2 -0.02803 0.02803 -0.00234 0.08133 19 A3 -0.02691 0.02691 -0.00225 0.08371 20 A4 0.03918 -0.03918 0.00171 0.08878 21 A5 0.00698 -0.00698 0.00072 0.08934 22 A6 -0.02705 0.02705 -0.00188 0.10186 23 A7 0.00123 -0.00123 -0.04970 0.10394 24 A8 0.01558 -0.01558 -0.00072 0.12579 25 A9 0.00031 -0.00031 -0.00188 0.15146 26 A10 -0.10839 0.10839 -0.00251 0.15409 27 A11 0.02772 -0.02772 0.00010 0.17000 28 A12 0.02784 -0.02784 0.05407 0.22031 29 A13 -0.03885 0.03885 -0.01282 0.35092 30 A14 -0.00721 0.00721 -0.01081 0.36557 31 A15 0.02701 -0.02701 0.00100 0.37230 32 A16 -0.10724 0.10724 0.00099 0.37230 33 A17 0.00436 -0.00436 0.00098 0.37230 34 A18 -0.02782 0.02782 -0.00230 0.37230 35 A19 0.01443 -0.01443 0.00152 0.37230 36 A20 0.01657 -0.01657 -0.00280 0.37230 37 A21 0.02773 -0.02773 0.00095 0.37230 38 A22 -0.00036 0.00036 0.00098 0.37230 39 A23 0.00293 -0.00293 0.00153 0.37230 40 A24 0.01843 -0.01843 0.00089 0.37230 41 A25 0.10775 -0.10775 -0.01972 0.38049 42 A26 0.00899 -0.00899 -0.08112 0.38667 43 A27 0.03924 -0.03924 0.000001000.00000 44 A28 -0.03705 0.03705 0.000001000.00000 45 A29 -0.03066 0.03066 0.000001000.00000 46 A30 -0.03240 0.03240 0.000001000.00000 47 D1 0.05868 -0.05868 0.000001000.00000 48 D2 0.13419 -0.13419 0.000001000.00000 49 D3 0.16026 -0.16026 0.000001000.00000 50 D4 0.23577 -0.23577 0.000001000.00000 51 D5 -0.00206 0.00206 0.000001000.00000 52 D6 0.07344 -0.07344 0.000001000.00000 53 D7 0.00037 -0.00037 0.000001000.00000 54 D8 -0.00975 0.00975 0.000001000.00000 55 D9 -0.00721 0.00721 0.000001000.00000 56 D10 0.00742 -0.00742 0.000001000.00000 57 D11 -0.00270 0.00270 0.000001000.00000 58 D12 -0.00016 0.00016 0.000001000.00000 59 D13 0.00881 -0.00881 0.000001000.00000 60 D14 -0.00132 0.00132 0.000001000.00000 61 D15 0.00122 -0.00122 0.000001000.00000 62 D16 0.05808 -0.05808 0.000001000.00000 63 D17 0.16030 -0.16030 0.000001000.00000 64 D18 -0.00210 0.00210 0.000001000.00000 65 D19 -0.02208 0.02208 0.000001000.00000 66 D20 0.08015 -0.08015 0.000001000.00000 67 D21 -0.08225 0.08225 0.000001000.00000 68 D22 0.00023 -0.00023 0.000001000.00000 69 D23 -0.01595 0.01595 0.000001000.00000 70 D24 0.00297 -0.00297 0.000001000.00000 71 D25 0.00608 -0.00608 0.000001000.00000 72 D26 -0.01011 0.01011 0.000001000.00000 73 D27 0.00882 -0.00882 0.000001000.00000 74 D28 0.00768 -0.00768 0.000001000.00000 75 D29 -0.00851 0.00851 0.000001000.00000 76 D30 0.01042 -0.01042 0.000001000.00000 77 D31 -0.05840 0.05840 0.000001000.00000 78 D32 0.02072 -0.02072 0.000001000.00000 79 D33 -0.00675 0.00675 0.000001000.00000 80 D34 0.07236 -0.07236 0.000001000.00000 81 D35 -0.15025 0.15025 0.000001000.00000 82 D36 -0.07113 0.07113 0.000001000.00000 83 D37 -0.05832 0.05832 0.000001000.00000 84 D38 0.00076 -0.00076 0.000001000.00000 85 D39 -0.15877 0.15877 0.000001000.00000 86 D40 -0.13388 0.13388 0.000001000.00000 87 D41 -0.07479 0.07479 0.000001000.00000 88 D42 -0.23433 0.23433 0.000001000.00000 RFO step: Lambda0=4.547836710D-02 Lambda=-8.21647301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03591952 RMS(Int)= 0.00064353 Iteration 2 RMS(Cart)= 0.00100375 RMS(Int)= 0.00022759 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74654 -0.08593 0.00000 -0.01933 -0.01932 2.72722 R2 4.72840 0.06425 0.00000 0.20057 0.20056 4.92896 R3 2.02201 0.00196 0.00000 0.00000 0.00000 2.02201 R4 2.02201 0.00190 0.00000 0.00000 0.00000 2.02201 R5 2.73799 -0.08855 0.00000 0.01941 0.01940 2.75739 R6 2.02201 -0.00560 0.00000 -0.00001 -0.00001 2.02200 R7 4.73138 0.06769 0.00000 -0.20010 -0.20009 4.53129 R8 2.02201 0.00199 0.00000 0.00000 0.00000 2.02201 R9 2.02201 0.00196 0.00000 0.00000 0.00000 2.02201 R10 2.73274 -0.08915 0.00000 0.01905 0.01906 2.75179 R11 2.02201 0.00177 0.00000 0.00000 0.00000 2.02201 R12 2.02201 0.00198 0.00000 0.00000 0.00000 2.02201 R13 2.72514 -0.07629 0.00000 -0.01943 -0.01943 2.70571 R14 2.02201 -0.00460 0.00000 0.00000 0.00000 2.02200 R15 2.02201 0.00305 0.00000 0.00000 0.00000 2.02201 R16 2.02201 0.00307 0.00000 0.00000 0.00000 2.02201 A1 1.38876 0.03686 0.00000 -0.03842 -0.03848 1.35027 A2 2.06465 -0.00437 0.00000 0.00999 0.00921 2.07386 A3 2.04947 -0.00595 0.00000 0.00959 0.00912 2.05858 A4 1.84955 0.00111 0.00000 -0.01398 -0.01374 1.83581 A5 1.94476 -0.03475 0.00000 -0.00256 -0.00244 1.94232 A6 2.03560 0.00920 0.00000 0.00966 0.00927 2.04487 A7 2.10824 0.05179 0.00000 -0.00038 -0.00047 2.10777 A8 2.04493 -0.01913 0.00000 -0.00557 -0.00568 2.03924 A9 2.10208 -0.02529 0.00000 -0.00014 -0.00026 2.10182 A10 1.39531 0.03419 0.00000 0.03875 0.03870 1.43402 A11 2.07054 -0.00352 0.00000 -0.00989 -0.01067 2.05987 A12 2.04125 -0.00564 0.00000 -0.00994 -0.01042 2.03083 A13 1.84998 0.00059 0.00000 0.01385 0.01406 1.86404 A14 1.94073 -0.03331 0.00000 0.00250 0.00263 1.94336 A15 2.03660 0.00891 0.00000 -0.00963 -0.01002 2.02657 A16 1.39092 0.03422 0.00000 0.03834 0.03827 1.42919 A17 1.90120 -0.03416 0.00000 -0.00162 -0.00159 1.89961 A18 1.82925 0.00100 0.00000 0.00992 0.01005 1.83929 A19 2.07661 -0.00627 0.00000 -0.00516 -0.00548 2.07113 A20 2.08969 -0.00382 0.00000 -0.00592 -0.00654 2.08315 A21 2.02056 0.00936 0.00000 -0.00988 -0.01009 2.01047 A22 2.10202 0.05369 0.00000 0.00019 0.00010 2.10212 A23 2.07929 -0.02448 0.00000 -0.00107 -0.00120 2.07809 A24 2.05953 -0.01920 0.00000 -0.00659 -0.00669 2.05284 A25 1.39868 0.03384 0.00000 -0.03835 -0.03842 1.36026 A26 2.03846 -0.03589 0.00000 -0.00328 -0.00312 2.03534 A27 1.85835 0.00116 0.00000 -0.01400 -0.01376 1.84459 A28 2.03356 -0.00721 0.00000 0.01321 0.01274 2.04630 A29 2.05933 -0.00361 0.00000 0.01093 0.01017 2.06950 A30 1.99072 0.01182 0.00000 0.01157 0.01115 2.00187 D1 1.89079 -0.04556 0.00000 -0.02107 -0.02108 1.86971 D2 -1.50146 -0.01718 0.00000 -0.04791 -0.04786 -1.54933 D3 -2.60116 -0.02520 0.00000 -0.05727 -0.05746 -2.65862 D4 0.28977 0.00318 0.00000 -0.08410 -0.08424 0.20553 D5 -0.00886 -0.02440 0.00000 0.00064 0.00074 -0.00813 D6 2.88207 0.00398 0.00000 -0.02620 -0.02604 2.85603 D7 -0.00483 -0.00067 0.00000 -0.00013 -0.00014 -0.00498 D8 -2.00889 -0.00719 0.00000 0.00345 0.00351 -2.00539 D9 2.02754 0.00376 0.00000 0.00259 0.00280 2.03034 D10 -2.04089 -0.00445 0.00000 -0.00266 -0.00289 -2.04378 D11 2.23824 -0.01096 0.00000 0.00092 0.00076 2.23899 D12 -0.00852 -0.00002 0.00000 0.00006 0.00005 -0.00846 D13 2.01142 0.00630 0.00000 -0.00312 -0.00318 2.00825 D14 0.00736 -0.00021 0.00000 0.00047 0.00047 0.00784 D15 -2.23939 0.01073 0.00000 -0.00040 -0.00023 -2.23962 D16 -1.88357 0.04539 0.00000 -0.02058 -0.02062 -1.90418 D17 2.60490 0.02676 0.00000 -0.05708 -0.05690 2.54800 D18 0.01483 0.02440 0.00000 0.00085 0.00068 0.01551 D19 1.51687 0.01471 0.00000 0.00791 0.00789 1.52477 D20 -0.27784 -0.00393 0.00000 -0.02859 -0.02839 -0.30623 D21 -2.86791 -0.00628 0.00000 0.02934 0.02919 -2.83872 D22 -0.00825 0.00015 0.00000 -0.00008 -0.00009 -0.00835 D23 2.03858 0.00446 0.00000 0.00571 0.00565 2.04423 D24 -2.07207 -0.00275 0.00000 -0.00107 -0.00131 -2.07338 D25 2.03542 0.00436 0.00000 -0.00215 -0.00192 2.03350 D26 -2.20094 0.00867 0.00000 0.00364 0.00383 -2.19711 D27 -0.02840 0.00146 0.00000 -0.00314 -0.00313 -0.03154 D28 -2.01801 -0.00607 0.00000 -0.00276 -0.00272 -2.02073 D29 0.02882 -0.00175 0.00000 0.00303 0.00302 0.03184 D30 2.20135 -0.00897 0.00000 -0.00375 -0.00393 2.19742 D31 1.89725 -0.04724 0.00000 0.02069 0.02071 1.91796 D32 -1.55892 -0.01475 0.00000 -0.00742 -0.00742 -1.56634 D33 0.04658 -0.02629 0.00000 0.00230 0.00237 0.04895 D34 2.87360 0.00620 0.00000 -0.02581 -0.02576 2.84784 D35 -2.61858 -0.02712 0.00000 0.05350 0.05341 -2.56517 D36 0.20844 0.00537 0.00000 0.02538 0.02528 0.23372 D37 -1.89063 0.04584 0.00000 0.02094 0.02095 -1.86968 D38 0.11871 0.02129 0.00000 -0.00018 -0.00033 0.11838 D39 2.58598 0.02725 0.00000 0.05674 0.05696 2.64294 D40 1.56206 0.01484 0.00000 0.04779 0.04774 1.60980 D41 -2.71179 -0.00971 0.00000 0.02667 0.02646 -2.68533 D42 -0.24452 -0.00375 0.00000 0.08358 0.08375 -0.16077 Item Value Threshold Converged? Maximum Force 0.089152 0.000450 NO RMS Force 0.028406 0.000300 NO Maximum Displacement 0.079874 0.001800 NO RMS Displacement 0.035980 0.001200 NO Predicted change in Energy= 2.792087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742113 1.224099 -2.500463 2 6 0 1.168145 0.721268 -1.216552 3 6 0 0.739701 -0.593295 -0.750216 4 6 0 -0.564203 0.731839 0.764235 5 6 0 0.091774 1.819434 0.051977 6 6 0 -0.655166 2.662163 -0.832297 7 1 0 1.369101 1.921933 -3.015066 8 1 0 1.995929 1.217006 -0.754046 9 1 0 1.028947 2.187391 0.414204 10 1 0 -1.716497 2.528383 -0.856418 11 1 0 -0.328305 3.670871 -0.975730 12 1 0 0.111149 0.600702 -3.098931 13 1 0 1.422310 -1.162351 -0.154295 14 1 0 0.115237 -1.152871 -1.414912 15 1 0 -1.601861 0.548623 0.578226 16 1 0 -0.222577 0.463938 1.742203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443181 0.000000 3 C 2.523151 1.459147 0.000000 4 C 3.550638 2.631474 2.397855 0.000000 5 C 2.700429 1.993416 2.623849 1.456186 0.000000 6 C 2.608294 2.690574 3.542654 2.506659 1.431800 7 H 1.070001 2.171780 3.442682 4.408752 3.323977 8 H 2.149902 1.069997 2.203478 3.015765 2.153694 9 H 3.083098 2.197330 3.028490 2.186156 1.069998 10 H 3.232461 3.422941 3.973546 2.679901 2.144210 11 H 3.075273 3.316250 4.401659 3.423599 2.158811 12 H 1.070001 2.162204 2.708721 3.923945 3.378447 13 H 3.415013 2.177386 1.070001 2.894458 3.271684 14 H 2.687263 2.158787 1.070001 2.960144 3.314651 15 H 3.927952 3.305143 2.924320 1.070001 2.181811 16 H 4.416864 3.279414 2.873304 1.070001 2.189304 6 7 8 9 10 6 C 0.000000 7 H 3.067585 0.000000 8 H 3.020415 2.449907 0.000000 9 H 2.148351 3.456308 1.800419 0.000000 10 H 1.070001 3.814244 3.938566 3.044376 0.000000 11 H 1.070001 3.177871 3.387132 2.444333 1.801830 12 H 3.158241 1.826233 3.070947 3.962582 3.476364 13 H 4.404827 4.207095 2.519937 3.420336 4.895570 14 H 3.935409 3.686067 3.096784 3.916361 4.149554 15 H 2.711616 4.860487 3.894326 3.103807 2.447610 16 H 3.412826 5.224059 3.423469 2.510017 3.639583 11 12 13 14 15 11 H 0.000000 12 H 3.758595 0.000000 13 H 5.205713 3.674014 0.000000 14 H 4.863959 2.431246 1.815953 0.000000 15 H 3.712837 4.056919 3.551004 3.133066 0.000000 16 H 4.205087 4.854550 2.991183 3.563084 1.806776 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 -1.314162 -1.245699 -0.232716 2 6 0 -0.999419 -0.017019 0.455800 3 6 0 -1.192057 1.274226 -0.195879 4 6 0 1.205689 1.255669 -0.209349 5 6 0 0.993986 -0.023483 0.453548 6 6 0 1.294110 -1.249395 -0.222555 7 1 0 -1.597876 -2.101679 0.343224 8 1 0 -0.877961 -0.075505 1.517271 9 1 0 0.922278 -0.050291 1.520804 10 1 0 1.777299 -1.178146 -1.174582 11 1 0 1.579942 -2.099207 0.361416 12 1 0 -1.698639 -1.177976 -1.228955 13 1 0 -1.491539 2.103537 0.410303 14 1 0 -1.587325 1.250407 -1.189910 15 1 0 1.545548 1.257968 -1.223939 16 1 0 1.499388 2.105097 0.371268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2896957 3.6181667 2.2868766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4504752300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.441115648 A.U. after 15 cycles Convg = 0.8487D-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 0.054411015 -0.060630846 0.069299205 2 6 0.035566286 -0.078586079 -0.161107067 3 6 0.000999268 0.062069856 0.000707184 4 6 0.037868419 0.015535317 -0.040414949 5 6 -0.143135593 0.099080604 0.059210983 6 6 0.028581497 -0.030260045 0.092532651 7 1 -0.008557507 0.014349339 0.004850042 8 1 0.001509395 -0.008332486 -0.003579133 9 1 -0.003791639 -0.002017566 0.001547525 10 1 -0.001827853 -0.009147390 -0.013601007 11 1 0.010280733 -0.002334714 -0.015834265 12 1 -0.009453106 0.004452884 0.001399116 13 1 -0.003283116 0.002523826 0.010081728 14 1 -0.007087877 0.000596235 0.003119752 15 1 -0.000250211 -0.002001765 -0.006167011 16 1 0.008170288 -0.005297169 -0.002044753 ------------------------------------------------------------------- Cartesian Forces: Max 0.161107067 RMS 0.045087177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110259912 RMS 0.027374448 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 --- -0.12077 0.00641 0.00927 0.01508 0.01826 Eigenvalues --- 0.03047 0.03100 0.03415 0.03425 0.04414 Eigenvalues --- 0.04436 0.04892 0.04986 0.05677 0.07360 Eigenvalues --- 0.07523 0.07695 0.08181 0.08264 0.08871 Eigenvalues --- 0.08933 0.10180 0.10299 0.12572 0.15013 Eigenvalues --- 0.15287 0.17036 0.21891 0.30071 0.35113 Eigenvalues --- 0.36694 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.386541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D3 1 0.56254 -0.56252 0.23702 -0.23266 0.16166 D39 D17 D35 D2 D40 1 -0.16140 0.15971 -0.14859 0.13445 -0.13007 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05485 0.05485 -0.04304 -0.12077 2 R2 -0.56252 -0.56252 0.00104 0.00641 3 R3 0.00000 0.00000 0.01377 0.00927 4 R4 0.00000 0.00000 -0.00064 0.01508 5 R5 -0.05442 -0.05442 -0.00127 0.01826 6 R6 0.00000 0.00000 -0.03662 0.03047 7 R7 0.56254 0.56254 -0.04477 0.03100 8 R8 0.00000 0.00000 0.01997 0.03415 9 R9 0.00000 0.00000 0.01148 0.03425 10 R10 -0.05379 -0.05379 -0.00291 0.04414 11 R11 0.00000 0.00000 0.00563 0.04436 12 R12 0.00000 0.00000 -0.00634 0.04892 13 R13 0.05379 0.05379 0.00523 0.04986 14 R14 0.00000 0.00000 0.01229 0.05677 15 R15 0.00000 0.00000 -0.00366 0.07360 16 R16 0.00000 0.00000 -0.00366 0.07523 17 A1 0.10818 0.10818 -0.00223 0.07695 18 A2 -0.02391 -0.02391 -0.00276 0.08181 19 A3 -0.02399 -0.02399 0.00093 0.08264 20 A4 0.03791 0.03791 -0.00051 0.08871 21 A5 0.00662 0.00662 0.00177 0.08933 22 A6 -0.02499 -0.02499 -0.01593 0.10180 23 A7 0.00257 0.00257 -0.04131 0.10299 24 A8 0.01581 0.01581 0.00023 0.12572 25 A9 0.00067 0.00067 -0.00109 0.15013 26 A10 -0.10812 -0.10812 -0.00153 0.15287 27 A11 0.03238 0.03238 0.00027 0.17036 28 A12 0.03038 0.03038 0.04801 0.21891 29 A13 -0.04006 -0.04006 0.02356 0.30071 30 A14 -0.00826 -0.00826 -0.01189 0.35113 31 A15 0.02933 0.02933 -0.01701 0.36694 32 A16 -0.10731 -0.10731 0.00122 0.37230 33 A17 0.00342 0.00342 0.00122 0.37230 34 A18 -0.02776 -0.02776 0.00109 0.37230 35 A19 0.01671 0.01671 -0.00065 0.37230 36 A20 0.01979 0.01979 0.00181 0.37230 37 A21 0.02896 0.02896 0.00154 0.37230 38 A22 0.00056 0.00056 0.00088 0.37230 39 A23 0.00166 0.00166 0.00153 0.37230 40 A24 0.01953 0.01953 0.00072 0.37230 41 A25 0.10874 0.10874 -0.00219 0.37231 42 A26 0.01474 0.01474 -0.07987 0.38654 43 A27 0.03844 0.03844 0.000001000.00000 44 A28 -0.03519 -0.03519 0.000001000.00000 45 A29 -0.02701 -0.02701 0.000001000.00000 46 A30 -0.03325 -0.03325 0.000001000.00000 47 D1 0.05909 0.05909 0.000001000.00000 48 D2 0.13445 0.13445 0.000001000.00000 49 D3 0.16166 0.16166 0.000001000.00000 50 D4 0.23702 0.23702 0.000001000.00000 51 D5 -0.00254 -0.00254 0.000001000.00000 52 D6 0.07282 0.07282 0.000001000.00000 53 D7 0.00010 0.00010 0.000001000.00000 54 D8 -0.00975 -0.00975 0.000001000.00000 55 D9 -0.00935 -0.00935 0.000001000.00000 56 D10 0.00871 0.00871 0.000001000.00000 57 D11 -0.00114 -0.00114 0.000001000.00000 58 D12 -0.00074 -0.00074 0.000001000.00000 59 D13 0.00904 0.00904 0.000001000.00000 60 D14 -0.00081 -0.00081 0.000001000.00000 61 D15 -0.00040 -0.00040 0.000001000.00000 62 D16 0.05872 0.05872 0.000001000.00000 63 D17 0.15971 0.15971 0.000001000.00000 64 D18 -0.00107 -0.00107 0.000001000.00000 65 D19 -0.02173 -0.02173 0.000001000.00000 66 D20 0.07925 0.07925 0.000001000.00000 67 D21 -0.08152 -0.08152 0.000001000.00000 68 D22 -0.00030 -0.00030 0.000001000.00000 69 D23 -0.01590 -0.01590 0.000001000.00000 70 D24 0.00409 0.00409 0.000001000.00000 71 D25 0.00450 0.00450 0.000001000.00000 72 D26 -0.01111 -0.01111 0.000001000.00000 73 D27 0.00889 0.00889 0.000001000.00000 74 D28 0.00704 0.00704 0.000001000.00000 75 D29 -0.00856 -0.00856 0.000001000.00000 76 D30 0.01143 0.01143 0.000001000.00000 77 D31 -0.05803 -0.05803 0.000001000.00000 78 D32 0.01765 0.01765 0.000001000.00000 79 D33 -0.00557 -0.00557 0.000001000.00000 80 D34 0.07011 0.07011 0.000001000.00000 81 D35 -0.14859 -0.14859 0.000001000.00000 82 D36 -0.07290 -0.07290 0.000001000.00000 83 D37 -0.05880 -0.05880 0.000001000.00000 84 D38 0.00892 0.00892 0.000001000.00000 85 D39 -0.16140 -0.16140 0.000001000.00000 86 D40 -0.13007 -0.13007 0.000001000.00000 87 D41 -0.06235 -0.06235 0.000001000.00000 88 D42 -0.23266 -0.23266 0.000001000.00000 RFO step: Lambda0=1.377007757D-02 Lambda=-7.58504525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05533941 RMS(Int)= 0.00442341 Iteration 2 RMS(Cart)= 0.00552611 RMS(Int)= 0.00056944 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00056941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72722 -0.11026 0.00000 -0.04649 -0.04651 2.68071 R2 4.92896 0.08206 0.00000 0.04934 0.04932 4.97828 R3 2.02201 0.00201 0.00000 0.00114 0.00114 2.02315 R4 2.02201 0.00220 0.00000 0.00120 0.00120 2.02321 R5 2.75739 -0.05553 0.00000 -0.04895 -0.04892 2.70847 R6 2.02200 -0.00424 0.00000 -0.00272 -0.00272 2.01928 R7 4.53129 0.03544 0.00000 0.23385 0.23386 4.76515 R8 2.02201 0.00218 0.00000 0.00121 0.00121 2.02322 R9 2.02201 0.00189 0.00000 0.00110 0.00110 2.02311 R10 2.75179 -0.05640 0.00000 -0.04904 -0.04908 2.70272 R11 2.02201 0.00166 0.00000 0.00098 0.00098 2.02298 R12 2.02201 0.00207 0.00000 0.00117 0.00117 2.02318 R13 2.70571 -0.10022 0.00000 -0.03908 -0.03907 2.66664 R14 2.02200 -0.00349 0.00000 -0.00224 -0.00224 2.01976 R15 2.02201 0.00326 0.00000 0.00183 0.00183 2.02384 R16 2.02201 0.00306 0.00000 0.00176 0.00176 2.02377 A1 1.35027 0.02757 0.00000 0.07101 0.06992 1.42020 A2 2.07386 -0.00200 0.00000 -0.00671 -0.00755 2.06631 A3 2.05858 -0.00380 0.00000 -0.00752 -0.00642 2.05217 A4 1.83581 0.00285 0.00000 0.00686 0.00744 1.84325 A5 1.94232 -0.03333 0.00000 -0.04307 -0.04317 1.89916 A6 2.04487 0.00774 0.00000 -0.00039 -0.00096 2.04391 A7 2.10777 0.04917 0.00000 0.03784 0.03712 2.14489 A8 2.03924 -0.01848 0.00000 -0.00424 -0.00540 2.03384 A9 2.10182 -0.02272 0.00000 -0.01324 -0.01448 2.08734 A10 1.43402 0.03921 0.00000 0.03528 0.03432 1.46833 A11 2.05987 -0.00579 0.00000 0.00201 0.00226 2.06212 A12 2.03083 -0.00702 0.00000 0.00085 0.00161 2.03244 A13 1.86404 -0.00172 0.00000 -0.01305 -0.01286 1.85118 A14 1.94336 -0.03044 0.00000 -0.04269 -0.04282 1.90053 A15 2.02657 0.00920 0.00000 0.01148 0.01057 2.03714 A16 1.42919 0.03906 0.00000 0.03444 0.03332 1.46250 A17 1.89961 -0.03079 0.00000 -0.03929 -0.03917 1.86044 A18 1.83929 -0.00164 0.00000 -0.00954 -0.00915 1.83014 A19 2.07113 -0.00766 0.00000 -0.00439 -0.00377 2.06736 A20 2.08315 -0.00584 0.00000 -0.00140 -0.00118 2.08197 A21 2.01047 0.00974 0.00000 0.01308 0.01246 2.02293 A22 2.10212 0.05096 0.00000 0.03976 0.03896 2.14108 A23 2.07809 -0.02169 0.00000 -0.01084 -0.01224 2.06585 A24 2.05284 -0.01864 0.00000 -0.00285 -0.00420 2.04864 A25 1.36026 0.02419 0.00000 0.06841 0.06752 1.42778 A26 2.03534 -0.03394 0.00000 -0.04480 -0.04501 1.99032 A27 1.84459 0.00262 0.00000 0.00543 0.00588 1.85046 A28 2.04630 -0.00435 0.00000 -0.01073 -0.00942 2.03688 A29 2.06950 -0.00122 0.00000 -0.00631 -0.00706 2.06244 A30 2.00187 0.01023 0.00000 0.00233 0.00170 2.00357 D1 1.86971 -0.04561 0.00000 -0.07581 -0.07631 1.79339 D2 -1.54933 -0.01825 0.00000 0.00213 0.00226 -1.54707 D3 -2.65862 -0.02781 0.00000 -0.03031 -0.03100 -2.68962 D4 0.20553 -0.00045 0.00000 0.04763 0.04757 0.25310 D5 -0.00813 -0.02145 0.00000 -0.06195 -0.06218 -0.07031 D6 2.85603 0.00591 0.00000 0.01599 0.01639 2.87242 D7 -0.00498 -0.00065 0.00000 -0.00045 -0.00038 -0.00536 D8 -2.00539 -0.00693 0.00000 -0.01970 -0.01849 -2.02388 D9 2.03034 0.00283 0.00000 0.00660 0.00732 2.03766 D10 -2.04378 -0.00350 0.00000 -0.00622 -0.00693 -2.05071 D11 2.23899 -0.00978 0.00000 -0.02547 -0.02504 2.21396 D12 -0.00846 -0.00002 0.00000 0.00082 0.00077 -0.00769 D13 2.00825 0.00634 0.00000 0.01727 0.01616 2.02441 D14 0.00784 0.00005 0.00000 -0.00198 -0.00194 0.00589 D15 -2.23962 0.00981 0.00000 0.02432 0.02387 -2.21575 D16 -1.90418 0.03941 0.00000 0.09366 0.09396 -1.81022 D17 2.54800 0.02120 0.00000 0.09030 0.09064 2.63864 D18 0.01551 0.02389 0.00000 0.06286 0.06278 0.07829 D19 1.52477 0.00984 0.00000 0.01111 0.01131 1.53607 D20 -0.30623 -0.00838 0.00000 0.00775 0.00799 -0.29824 D21 -2.83872 -0.00568 0.00000 -0.01969 -0.01987 -2.85859 D22 -0.00835 0.00030 0.00000 0.00085 0.00086 -0.00748 D23 2.04423 0.00380 0.00000 0.00622 0.00570 2.04993 D24 -2.07338 -0.00286 0.00000 -0.00595 -0.00586 -2.07924 D25 2.03350 0.00480 0.00000 0.01244 0.01226 2.04576 D26 -2.19711 0.00829 0.00000 0.01780 0.01710 -2.18001 D27 -0.03154 0.00163 0.00000 0.00563 0.00554 -0.02599 D28 -2.02073 -0.00556 0.00000 -0.01163 -0.01100 -2.03174 D29 0.03184 -0.00207 0.00000 -0.00626 -0.00616 0.02568 D30 2.19742 -0.00873 0.00000 -0.01844 -0.01772 2.17970 D31 1.91796 -0.04064 0.00000 -0.09526 -0.09555 1.82242 D32 -1.56634 -0.00939 0.00000 -0.00983 -0.00994 -1.57628 D33 0.04895 -0.02603 0.00000 -0.06858 -0.06850 -0.01954 D34 2.84784 0.00523 0.00000 0.01686 0.01711 2.86495 D35 -2.56517 -0.02118 0.00000 -0.08744 -0.08781 -2.65298 D36 0.23372 0.01008 0.00000 -0.00200 -0.00221 0.23151 D37 -1.86968 0.04517 0.00000 0.07387 0.07442 -1.79525 D38 0.11838 0.01834 0.00000 0.05559 0.05587 0.17425 D39 2.64294 0.02964 0.00000 0.03194 0.03261 2.67555 D40 1.60980 0.01519 0.00000 -0.00867 -0.00874 1.60106 D41 -2.68533 -0.01163 0.00000 -0.02695 -0.02729 -2.71262 D42 -0.16077 -0.00033 0.00000 -0.05060 -0.05055 -0.21132 Item Value Threshold Converged? Maximum Force 0.110260 0.000450 NO RMS Force 0.027374 0.000300 NO Maximum Displacement 0.177969 0.001800 NO RMS Displacement 0.058813 0.001200 NO Predicted change in Energy=-7.027330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753831 1.215747 -2.501991 2 6 0 1.225799 0.654058 -1.287868 3 6 0 0.782005 -0.615911 -0.793433 4 6 0 -0.587743 0.775191 0.802541 5 6 0 0.026237 1.875625 0.126087 6 6 0 -0.659971 2.667745 -0.818869 7 1 0 1.383813 1.908356 -3.021235 8 1 0 2.071723 1.128600 -0.839499 9 1 0 0.949178 2.255613 0.508382 10 1 0 -1.717647 2.517833 -0.895185 11 1 0 -0.338496 3.679623 -0.959069 12 1 0 0.085498 0.625370 -3.094485 13 1 0 1.455888 -1.185319 -0.186859 14 1 0 0.119867 -1.169364 -1.427002 15 1 0 -1.614892 0.557263 0.594023 16 1 0 -0.239293 0.498704 1.776381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418571 0.000000 3 C 2.504982 1.433262 0.000000 4 C 3.593583 2.770093 2.521607 0.000000 5 C 2.805642 2.220460 2.761241 1.430215 0.000000 6 C 2.634394 2.798397 3.586410 2.493181 1.411127 7 H 1.070607 2.145412 3.420117 4.448860 3.427786 8 H 2.123279 1.068557 2.169980 3.145465 2.382103 9 H 3.190897 2.422398 3.157264 2.154137 1.068812 10 H 3.222647 3.505957 4.009858 2.682491 2.120509 11 H 3.105555 3.421866 4.442360 3.406041 2.136587 12 H 1.070637 2.136580 2.705686 3.957589 3.455247 13 H 3.408495 2.156031 1.070643 2.999823 3.392818 14 H 2.691889 2.137127 1.070583 3.041853 3.419475 15 H 3.953448 3.408872 3.007737 1.070518 2.156467 16 H 4.450271 3.400037 2.981503 1.070620 2.165615 6 7 8 9 10 6 C 0.000000 7 H 3.099055 0.000000 8 H 3.135530 2.416860 0.000000 9 H 2.126219 3.573190 2.084958 0.000000 10 H 1.070970 3.809279 4.036384 3.025015 0.000000 11 H 1.070934 3.218115 3.511576 2.416468 1.804411 12 H 3.147293 1.826757 3.046849 4.047751 3.416090 13 H 4.440991 4.196392 2.481817 3.546848 4.928122 14 H 3.962497 3.689377 3.071733 4.020440 4.153879 15 H 2.713351 4.887512 3.996566 3.076716 2.464170 16 H 3.408377 5.257253 3.546885 2.471238 3.660556 11 12 13 14 15 11 H 0.000000 12 H 3.750765 0.000000 13 H 5.242498 3.689289 0.000000 14 H 4.893029 2.450051 1.822954 0.000000 15 H 3.713545 4.062149 3.616083 3.174142 0.000000 16 H 4.196519 4.883326 3.092553 3.629478 1.814847 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 -1.323567 -1.244101 -0.223361 2 6 0 -1.113332 -0.012480 0.448393 3 6 0 -1.257163 1.259847 -0.195609 4 6 0 1.264400 1.249083 -0.206029 5 6 0 1.107128 -0.013626 0.446924 6 6 0 1.310811 -1.243653 -0.214005 7 1 0 -1.613574 -2.096691 0.355591 8 1 0 -1.023066 -0.058334 1.512142 9 1 0 1.061711 -0.030978 1.514630 10 1 0 1.750509 -1.198813 -1.189521 11 1 0 1.604490 -2.090186 0.372539 12 1 0 -1.665245 -1.203743 -1.237210 13 1 0 -1.547385 2.098914 0.402734 14 1 0 -1.608057 1.245454 -1.206951 15 1 0 1.565951 1.258048 -1.233158 16 1 0 1.545001 2.105911 0.371323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3268106 3.3548216 2.1851034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8785065632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.497587199 A.U. after 15 cycles Convg = 0.8169D-08 -V/T = 2.0030 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 0.029845235 -0.038318547 0.053872931 2 6 0.016242414 -0.064628755 -0.099126249 3 6 0.010532221 0.057398233 -0.011813388 4 6 0.030493523 0.028905361 -0.033870798 5 6 -0.100136833 0.051122015 0.046965871 6 6 0.022343251 -0.026254747 0.057983520 7 1 -0.007857894 0.012164567 0.003990679 8 1 -0.000504162 -0.000303414 0.005352072 9 1 0.005722502 -0.005366676 -0.003096082 10 1 -0.000818261 -0.007447494 -0.014469649 11 1 0.008550146 -0.002517752 -0.013620705 12 1 -0.008660226 0.005624447 0.000369121 13 1 -0.005583638 0.002388981 0.010777633 14 1 -0.007694480 -0.000575704 0.005149872 15 1 0.000124919 -0.004747607 -0.005099368 16 1 0.007401283 -0.007442908 -0.003365460 ------------------------------------------------------------------- Cartesian Forces: Max 0.100136833 RMS 0.031210018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067371822 RMS 0.016808373 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12600 0.00590 0.00876 0.01478 0.01836 Eigenvalues --- 0.02649 0.02989 0.03754 0.04417 0.04858 Eigenvalues --- 0.05096 0.05178 0.05677 0.07313 0.07499 Eigenvalues --- 0.07638 0.07819 0.07987 0.08404 0.08518 Eigenvalues --- 0.08674 0.10278 0.12254 0.14568 0.15451 Eigenvalues --- 0.15701 0.17204 0.29632 0.31703 0.35353 Eigenvalues --- 0.36840 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37382 0.422161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D17 1 0.56849 -0.55692 0.23655 -0.23387 0.16210 D3 D39 D35 D2 D40 1 0.15773 -0.15696 -0.15141 0.13280 -0.13077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05217 0.05217 -0.01261 -0.12600 2 R2 -0.55692 -0.55692 0.00049 0.00590 3 R3 0.00005 0.00005 -0.01513 0.00876 4 R4 0.00005 0.00005 0.00239 0.01478 5 R5 -0.05607 -0.05607 0.00019 0.01836 6 R6 -0.00011 -0.00011 -0.01799 0.02649 7 R7 0.56849 0.56849 -0.00202 0.02989 8 R8 0.00005 0.00005 -0.00037 0.03754 9 R9 0.00004 0.00004 0.01307 0.04417 10 R10 -0.05526 -0.05526 0.00044 0.04858 11 R11 0.00004 0.00004 -0.00295 0.05096 12 R12 0.00005 0.00005 0.00189 0.05178 13 R13 0.05195 0.05195 -0.00225 0.05677 14 R14 -0.00009 -0.00009 0.00167 0.07313 15 R15 0.00007 0.00007 -0.00065 0.07499 16 R16 0.00007 0.00007 -0.00063 0.07638 17 A1 0.10994 0.10994 -0.00173 0.07819 18 A2 -0.02885 -0.02885 -0.00134 0.07987 19 A3 -0.02438 -0.02438 0.00396 0.08404 20 A4 0.04025 0.04025 -0.00273 0.08518 21 A5 0.00417 0.00417 0.00824 0.08674 22 A6 -0.02516 -0.02516 -0.00153 0.10278 23 A7 0.00189 0.00189 -0.00055 0.12254 24 A8 0.01382 0.01382 -0.01491 0.14568 25 A9 -0.00196 -0.00196 -0.00002 0.15451 26 A10 -0.10642 -0.10642 0.00000 0.15701 27 A11 0.03257 0.03257 0.00045 0.17204 28 A12 0.02823 0.02823 0.00652 0.29632 29 A13 -0.04097 -0.04097 0.00860 0.31703 30 A14 -0.00882 -0.00882 -0.00754 0.35353 31 A15 0.02756 0.02756 -0.00984 0.36840 32 A16 -0.10556 -0.10556 0.00378 0.37228 33 A17 0.00294 0.00294 0.00000 0.37230 34 A18 -0.02887 -0.02887 0.00000 0.37230 35 A19 0.01464 0.01464 0.00000 0.37230 36 A20 0.02028 0.02028 0.00000 0.37230 37 A21 0.02859 0.02859 0.00000 0.37230 38 A22 0.00034 0.00034 0.00000 0.37230 39 A23 -0.00028 -0.00028 0.00000 0.37230 40 A24 0.01691 0.01691 -0.00006 0.37230 41 A25 0.11011 0.11011 0.01649 0.37382 42 A26 0.00939 0.00939 -0.06741 0.42216 43 A27 0.04033 0.04033 0.000001000.00000 44 A28 -0.03484 -0.03484 0.000001000.00000 45 A29 -0.03141 -0.03141 0.000001000.00000 46 A30 -0.03177 -0.03177 0.000001000.00000 47 D1 0.05398 0.05398 0.000001000.00000 48 D2 0.13280 0.13280 0.000001000.00000 49 D3 0.15773 0.15773 0.000001000.00000 50 D4 0.23655 0.23655 0.000001000.00000 51 D5 -0.00569 -0.00569 0.000001000.00000 52 D6 0.07313 0.07313 0.000001000.00000 53 D7 0.00029 0.00029 0.000001000.00000 54 D8 -0.00888 -0.00888 0.000001000.00000 55 D9 -0.00559 -0.00559 0.000001000.00000 56 D10 0.00538 0.00538 0.000001000.00000 57 D11 -0.00380 -0.00380 0.000001000.00000 58 D12 -0.00050 -0.00050 0.000001000.00000 59 D13 0.00806 0.00806 0.000001000.00000 60 D14 -0.00111 -0.00111 0.000001000.00000 61 D15 0.00218 0.00218 0.000001000.00000 62 D16 0.06081 0.06081 0.000001000.00000 63 D17 0.16210 0.16210 0.000001000.00000 64 D18 0.00037 0.00037 0.000001000.00000 65 D19 -0.02205 -0.02205 0.000001000.00000 66 D20 0.07924 0.07924 0.000001000.00000 67 D21 -0.08249 -0.08249 0.000001000.00000 68 D22 -0.00013 -0.00013 0.000001000.00000 69 D23 -0.01427 -0.01427 0.000001000.00000 70 D24 0.00514 0.00514 0.000001000.00000 71 D25 0.00349 0.00349 0.000001000.00000 72 D26 -0.01064 -0.01064 0.000001000.00000 73 D27 0.00877 0.00877 0.000001000.00000 74 D28 0.00564 0.00564 0.000001000.00000 75 D29 -0.00850 -0.00850 0.000001000.00000 76 D30 0.01091 0.01091 0.000001000.00000 77 D31 -0.06065 -0.06065 0.000001000.00000 78 D32 0.01936 0.01936 0.000001000.00000 79 D33 -0.00837 -0.00837 0.000001000.00000 80 D34 0.07163 0.07163 0.000001000.00000 81 D35 -0.15141 -0.15141 0.000001000.00000 82 D36 -0.07141 -0.07141 0.000001000.00000 83 D37 -0.05387 -0.05387 0.000001000.00000 84 D38 0.00814 0.00814 0.000001000.00000 85 D39 -0.15696 -0.15696 0.000001000.00000 86 D40 -0.13077 -0.13077 0.000001000.00000 87 D41 -0.06877 -0.06877 0.000001000.00000 88 D42 -0.23387 -0.23387 0.000001000.00000 RFO step: Lambda0=1.248817312D-03 Lambda=-2.85091964D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05004395 RMS(Int)= 0.00331040 Iteration 2 RMS(Cart)= 0.00317247 RMS(Int)= 0.00210300 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00210300 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68071 -0.06737 0.00000 -0.07679 -0.07687 2.60384 R2 4.97828 0.03335 0.00000 -0.03590 -0.03550 4.94279 R3 2.02315 0.00131 0.00000 0.00142 0.00142 2.02457 R4 2.02321 0.00210 0.00000 0.00373 0.00373 2.02694 R5 2.70847 -0.05119 0.00000 -0.05641 -0.05623 2.65225 R6 2.01928 0.00171 0.00000 0.01155 0.01155 2.03083 R7 4.76515 0.01532 0.00000 -0.02036 -0.02076 4.74439 R8 2.02322 0.00132 0.00000 0.00136 0.00136 2.02458 R9 2.02311 0.00201 0.00000 0.00352 0.00352 2.02662 R10 2.70272 -0.05143 0.00000 -0.05587 -0.05601 2.64670 R11 2.02298 0.00184 0.00000 0.00327 0.00327 2.02625 R12 2.02318 0.00127 0.00000 0.00126 0.00126 2.02443 R13 2.66664 -0.05976 0.00000 -0.06354 -0.06353 2.60311 R14 2.01976 0.00193 0.00000 0.01103 0.01103 2.03079 R15 2.02384 0.00288 0.00000 0.00464 0.00464 2.02848 R16 2.02377 0.00197 0.00000 0.00200 0.00200 2.02577 A1 1.42020 0.01598 0.00000 0.06119 0.06177 1.48197 A2 2.06631 -0.00046 0.00000 0.01699 0.01786 2.08416 A3 2.05217 -0.00022 0.00000 0.02195 0.02299 2.07516 A4 1.84325 -0.00183 0.00000 -0.04894 -0.05108 1.79217 A5 1.89916 -0.02060 0.00000 -0.06385 -0.06494 1.83422 A6 2.04391 0.00453 0.00000 -0.00508 -0.00942 2.03449 A7 2.14489 0.02170 0.00000 -0.00698 -0.01234 2.13255 A8 2.03384 -0.00547 0.00000 0.03541 0.03054 2.06438 A9 2.08734 -0.01251 0.00000 0.00377 -0.00115 2.08619 A10 1.46833 0.01909 0.00000 0.05642 0.05768 1.52601 A11 2.06212 -0.00146 0.00000 0.01774 0.01857 2.08069 A12 2.03244 -0.00102 0.00000 0.02438 0.02500 2.05744 A13 1.85118 -0.00356 0.00000 -0.07275 -0.07399 1.77719 A14 1.90053 -0.01892 0.00000 -0.05410 -0.05644 1.84410 A15 2.03714 0.00494 0.00000 0.00531 0.00013 2.03727 A16 1.46250 0.01939 0.00000 0.05610 0.05651 1.51901 A17 1.86044 -0.01878 0.00000 -0.04255 -0.04372 1.81672 A18 1.83014 -0.00299 0.00000 -0.06357 -0.06412 1.76602 A19 2.06736 -0.00236 0.00000 0.00661 0.00718 2.07454 A20 2.08197 -0.00207 0.00000 0.00864 0.00961 2.09158 A21 2.02293 0.00554 0.00000 0.01151 0.00856 2.03148 A22 2.14108 0.02259 0.00000 -0.00462 -0.01032 2.13076 A23 2.06585 -0.01084 0.00000 0.01590 0.00985 2.07569 A24 2.04864 -0.00653 0.00000 0.03292 0.02698 2.07562 A25 1.42778 0.01339 0.00000 0.05583 0.05718 1.48497 A26 1.99032 -0.02246 0.00000 -0.08069 -0.08244 1.90788 A27 1.85046 -0.00178 0.00000 -0.05246 -0.05498 1.79548 A28 2.03688 0.00028 0.00000 0.03103 0.03250 2.06938 A29 2.06244 0.00003 0.00000 0.01886 0.01909 2.08153 A30 2.00357 0.00688 0.00000 0.00747 0.00132 2.00488 D1 1.79339 -0.02702 0.00000 -0.11378 -0.11364 1.67976 D2 -1.54707 -0.00731 0.00000 0.07189 0.07358 -1.47349 D3 -2.68962 -0.02079 0.00000 -0.13814 -0.13874 -2.82836 D4 0.25310 -0.00107 0.00000 0.04754 0.04847 0.30157 D5 -0.07031 -0.01177 0.00000 -0.07231 -0.07283 -0.14314 D6 2.87242 0.00794 0.00000 0.11337 0.11438 2.98680 D7 -0.00536 -0.00012 0.00000 0.00294 0.00312 -0.00223 D8 -2.02388 -0.00491 0.00000 -0.05045 -0.04800 -2.07188 D9 2.03766 0.00327 0.00000 0.03725 0.03567 2.07334 D10 -2.05071 -0.00347 0.00000 -0.03048 -0.02908 -2.07979 D11 2.21396 -0.00825 0.00000 -0.08387 -0.08020 2.13375 D12 -0.00769 -0.00007 0.00000 0.00383 0.00347 -0.00422 D13 2.02441 0.00453 0.00000 0.04485 0.04307 2.06748 D14 0.00589 -0.00025 0.00000 -0.00853 -0.00805 -0.00216 D15 -2.21575 0.00793 0.00000 0.07916 0.07562 -2.14013 D16 -1.81022 0.02459 0.00000 0.10889 0.10866 -1.70156 D17 2.63864 0.01864 0.00000 0.16107 0.16064 2.79928 D18 0.07829 0.01273 0.00000 0.07738 0.07677 0.15506 D19 1.53607 0.00337 0.00000 -0.08562 -0.08425 1.45183 D20 -0.29824 -0.00258 0.00000 -0.03344 -0.03227 -0.33051 D21 -2.85859 -0.00849 0.00000 -0.11713 -0.11614 -2.97473 D22 -0.00748 0.00027 0.00000 0.00443 0.00439 -0.00310 D23 2.04993 0.00258 0.00000 0.02555 0.02452 2.07445 D24 -2.07924 -0.00224 0.00000 -0.01678 -0.01552 -2.09476 D25 2.04576 0.00381 0.00000 0.03568 0.03378 2.07954 D26 -2.18001 0.00612 0.00000 0.05679 0.05391 -2.12610 D27 -0.02599 0.00130 0.00000 0.01446 0.01387 -0.01212 D28 -2.03174 -0.00397 0.00000 -0.03719 -0.03555 -2.06728 D29 0.02568 -0.00166 0.00000 -0.01607 -0.01541 0.01027 D30 2.17970 -0.00647 0.00000 -0.05840 -0.05545 2.12424 D31 1.82242 -0.02582 0.00000 -0.11461 -0.11465 1.70776 D32 -1.57628 -0.00312 0.00000 0.09229 0.09140 -1.48488 D33 -0.01954 -0.01468 0.00000 -0.09629 -0.09595 -0.11549 D34 2.86495 0.00803 0.00000 0.11061 0.11010 2.97505 D35 -2.65298 -0.01862 0.00000 -0.15641 -0.15621 -2.80919 D36 0.23151 0.00408 0.00000 0.05049 0.04984 0.28135 D37 -1.79525 0.02733 0.00000 0.10876 0.10852 -1.68673 D38 0.17425 0.00867 0.00000 0.04715 0.04731 0.22157 D39 2.67555 0.02245 0.00000 0.13978 0.14045 2.81600 D40 1.60106 0.00549 0.00000 -0.09393 -0.09514 1.50592 D41 -2.71262 -0.01317 0.00000 -0.15555 -0.15635 -2.86897 D42 -0.21132 0.00060 0.00000 -0.06292 -0.06322 -0.27454 Item Value Threshold Converged? Maximum Force 0.067372 0.000450 NO RMS Force 0.016808 0.000300 NO Maximum Displacement 0.125662 0.001800 NO RMS Displacement 0.051168 0.001200 NO Predicted change in Energy=-4.555257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760852 1.203915 -2.465513 2 6 0 1.283332 0.621694 -1.331219 3 6 0 0.785334 -0.583520 -0.812284 4 6 0 -0.573215 0.796664 0.785418 5 6 0 -0.000026 1.924520 0.184579 6 6 0 -0.649890 2.640865 -0.796263 7 1 0 1.332575 1.944079 -2.988095 8 1 0 2.106185 1.109430 -0.841380 9 1 0 0.956896 2.268771 0.531943 10 1 0 -1.693946 2.454247 -0.961682 11 1 0 -0.330737 3.640984 -1.013222 12 1 0 0.039965 0.658637 -3.042997 13 1 0 1.395378 -1.156584 -0.143510 14 1 0 0.073853 -1.127573 -1.402146 15 1 0 -1.588486 0.544544 0.550107 16 1 0 -0.202273 0.448462 1.728183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377894 0.000000 3 C 2.434890 1.403509 0.000000 4 C 3.537533 2.820909 2.510621 0.000000 5 C 2.849772 2.375291 2.810835 1.400575 0.000000 6 C 2.615610 2.846151 3.529417 2.430775 1.377506 7 H 1.071356 2.120464 3.379702 4.380411 3.441231 8 H 2.111080 1.074670 2.147458 3.150155 2.480542 9 H 3.187020 2.508145 3.157839 2.138361 1.074649 10 H 3.138610 3.515535 3.923924 2.656308 2.112792 11 H 3.039741 3.438379 4.374063 3.374026 2.119044 12 H 1.072610 2.116013 2.659814 3.879665 3.467176 13 H 3.371391 2.141373 1.071361 2.924628 3.398235 14 H 2.653027 2.127864 1.072444 2.984430 3.440702 15 H 3.879192 3.434047 2.960348 1.072246 2.135685 16 H 4.368685 3.405432 2.914503 1.071285 2.145312 6 7 8 9 10 6 C 0.000000 7 H 3.036414 0.000000 8 H 3.153296 2.429711 0.000000 9 H 2.117627 3.554888 2.133296 0.000000 10 H 1.073426 3.677832 4.032865 3.048324 0.000000 11 H 1.071993 3.089696 3.518079 2.434851 1.808132 12 H 3.074564 1.823792 3.052801 4.026598 3.250006 13 H 4.362319 4.208292 2.475296 3.518744 4.821973 14 H 3.884846 3.678949 3.073925 4.006947 4.018527 15 H 2.662375 4.796893 3.988224 3.074453 2.437949 16 H 3.373399 5.180339 3.516889 2.467426 3.672007 11 12 13 14 15 11 H 0.000000 12 H 3.626542 0.000000 13 H 5.172285 3.679564 0.000000 14 H 4.801468 2.425714 1.825221 0.000000 15 H 3.689699 3.946552 3.504053 3.061151 0.000000 16 H 4.209989 4.781947 2.938009 3.515550 1.821725 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 -1.313577 -1.208932 -0.215472 2 6 0 -1.190909 -0.012984 0.457769 3 6 0 -1.251117 1.225111 -0.200511 4 6 0 1.259495 1.218675 -0.202582 5 6 0 1.184381 -0.014028 0.458033 6 6 0 1.302030 -1.211708 -0.212223 7 1 0 -1.550441 -2.098949 0.331855 8 1 0 -1.055513 -0.040197 1.523528 9 1 0 1.077726 -0.025105 1.527319 10 1 0 1.658325 -1.200441 -1.224730 11 1 0 1.539245 -2.099773 0.339356 12 1 0 -1.591567 -1.194492 -1.251332 13 1 0 -1.467936 2.108397 0.365713 14 1 0 -1.541420 1.230634 -1.232900 15 1 0 1.519713 1.233498 -1.242668 16 1 0 1.470048 2.109622 0.353773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4623775 3.3100768 2.2067340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2262496586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.542541207 A.U. after 13 cycles Convg = 0.7125D-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 0.016813563 -0.013305203 0.021099216 2 6 0.010642877 -0.042077899 -0.052140771 3 6 0.004045369 0.033743874 0.004323535 4 6 0.024599818 0.007118448 -0.020175250 5 6 -0.058055953 0.027279602 0.030909230 6 6 0.011986906 -0.004328103 0.027449998 7 1 -0.006845852 0.009273048 0.003613935 8 1 -0.000636817 -0.003611999 -0.000651006 9 1 -0.001312629 -0.002229405 -0.001155687 10 1 0.001955942 -0.006414078 -0.009741332 11 1 0.006551987 -0.003147197 -0.010522961 12 1 -0.005577967 0.004443499 0.001512363 13 1 -0.004625734 0.001772852 0.006930736 14 1 -0.004581816 0.000384023 0.004158382 15 1 0.000897709 -0.003435649 -0.002804913 16 1 0.004142599 -0.005465814 -0.002805476 ------------------------------------------------------------------- Cartesian Forces: Max 0.058055953 RMS 0.017344973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024685876 RMS 0.009389704 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 DSYEVD returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 3032535 trying DSYEV. Eigenvalues --- -0.12655 0.00553 0.00900 0.01446 0.01849 Eigenvalues --- 0.02009 0.03039 0.03987 0.04720 0.05288 Eigenvalues --- 0.05457 0.05505 0.05740 0.07349 0.07587 Eigenvalues --- 0.07804 0.07855 0.07948 0.08123 0.08208 Eigenvalues --- 0.08393 0.10099 0.12317 0.14807 0.15975 Eigenvalues --- 0.16057 0.17093 0.29733 0.31720 0.35427 Eigenvalues --- 0.36851 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37679 0.429191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D17 1 0.56159 -0.55660 0.23973 -0.23881 0.16583 D3 D39 D35 D2 D40 1 0.15670 -0.15655 -0.15479 0.13779 -0.13760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05078 0.05078 -0.01128 -0.12655 2 R2 -0.55660 -0.55660 0.00049 0.00553 3 R3 0.00006 0.00006 -0.01630 0.00900 4 R4 0.00011 0.00011 0.00171 0.01446 5 R5 -0.05620 -0.05620 -0.00051 0.01849 6 R6 0.00019 0.00019 -0.00992 0.02009 7 R7 0.56159 0.56159 -0.00065 0.03039 8 R8 0.00006 0.00006 0.00000 0.03987 9 R9 0.00010 0.00010 0.00919 0.04720 10 R10 -0.05517 -0.05517 -0.00136 0.05288 11 R11 0.00009 0.00009 0.00114 0.05457 12 R12 0.00005 0.00005 -0.00238 0.05505 13 R13 0.05111 0.05111 0.00116 0.05740 14 R14 0.00019 0.00019 -0.00125 0.07349 15 R15 0.00014 0.00014 -0.00151 0.07587 16 R16 0.00008 0.00008 0.00142 0.07804 17 A1 0.10994 0.10994 -0.00124 0.07855 18 A2 -0.02593 -0.02593 -0.00185 0.07948 19 A3 -0.02011 -0.02011 -0.00010 0.08123 20 A4 0.03599 0.03599 0.00101 0.08208 21 A5 0.00312 0.00312 -0.00485 0.08393 22 A6 -0.02031 -0.02031 -0.00082 0.10099 23 A7 -0.00416 -0.00416 0.00058 0.12317 24 A8 0.01152 0.01152 -0.00906 0.14807 25 A9 -0.00654 -0.00654 -0.00020 0.15975 26 A10 -0.10625 -0.10625 -0.00011 0.16057 27 A11 0.02868 0.02868 -0.00020 0.17093 28 A12 0.02513 0.02513 0.01027 0.29733 29 A13 -0.03902 -0.03902 0.01007 0.31720 30 A14 -0.00884 -0.00884 -0.00267 0.35427 31 A15 0.02128 0.02128 0.00145 0.36851 32 A16 -0.10595 -0.10595 0.00075 0.37230 33 A17 0.00260 0.00260 0.00000 0.37230 34 A18 -0.02728 -0.02728 0.00000 0.37230 35 A19 0.01281 0.01281 0.00000 0.37230 36 A20 0.01752 0.01752 0.00000 0.37230 37 A21 0.02615 0.02615 0.00000 0.37230 38 A22 -0.00479 -0.00479 0.00000 0.37230 39 A23 -0.00508 -0.00508 -0.00002 0.37230 40 A24 0.01343 0.01343 0.00054 0.37231 41 A25 0.11017 0.11017 0.00129 0.37679 42 A26 0.00569 0.00569 -0.03329 0.42919 43 A27 0.03573 0.03573 0.000001000.00000 44 A28 -0.02810 -0.02810 0.000001000.00000 45 A29 -0.02759 -0.02759 0.000001000.00000 46 A30 -0.02440 -0.02440 0.000001000.00000 47 D1 0.05477 0.05477 0.000001000.00000 48 D2 0.13779 0.13779 0.000001000.00000 49 D3 0.15670 0.15670 0.000001000.00000 50 D4 0.23973 0.23973 0.000001000.00000 51 D5 -0.00794 -0.00794 0.000001000.00000 52 D6 0.07509 0.07509 0.000001000.00000 53 D7 0.00054 0.00054 0.000001000.00000 54 D8 -0.00891 -0.00891 0.000001000.00000 55 D9 -0.00324 -0.00324 0.000001000.00000 56 D10 0.00342 0.00342 0.000001000.00000 57 D11 -0.00602 -0.00602 0.000001000.00000 58 D12 -0.00036 -0.00036 0.000001000.00000 59 D13 0.00826 0.00826 0.000001000.00000 60 D14 -0.00119 -0.00119 0.000001000.00000 61 D15 0.00448 0.00448 0.000001000.00000 62 D16 0.06340 0.06340 0.000001000.00000 63 D17 0.16583 0.16583 0.000001000.00000 64 D18 -0.00110 -0.00110 0.000001000.00000 65 D19 -0.02074 -0.02074 0.000001000.00000 66 D20 0.08168 0.08168 0.000001000.00000 67 D21 -0.08525 -0.08525 0.000001000.00000 68 D22 -0.00016 -0.00016 0.000001000.00000 69 D23 -0.01406 -0.01406 0.000001000.00000 70 D24 0.00443 0.00443 0.000001000.00000 71 D25 0.00378 0.00378 0.000001000.00000 72 D26 -0.01012 -0.01012 0.000001000.00000 73 D27 0.00837 0.00837 0.000001000.00000 74 D28 0.00576 0.00576 0.000001000.00000 75 D29 -0.00814 -0.00814 0.000001000.00000 76 D30 0.01035 0.01035 0.000001000.00000 77 D31 -0.06350 -0.06350 0.000001000.00000 78 D32 0.01928 0.01928 0.000001000.00000 79 D33 -0.00872 -0.00872 0.000001000.00000 80 D34 0.07406 0.07406 0.000001000.00000 81 D35 -0.15479 -0.15479 0.000001000.00000 82 D36 -0.07201 -0.07201 0.000001000.00000 83 D37 -0.05535 -0.05535 0.000001000.00000 84 D38 0.00860 0.00860 0.000001000.00000 85 D39 -0.15655 -0.15655 0.000001000.00000 86 D40 -0.13760 -0.13760 0.000001000.00000 87 D41 -0.07366 -0.07366 0.000001000.00000 88 D42 -0.23881 -0.23881 0.000001000.00000 RFO step: Lambda0=9.972863865D-04 Lambda=-1.79819333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06403699 RMS(Int)= 0.00282159 Iteration 2 RMS(Cart)= 0.00292436 RMS(Int)= 0.00155032 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00155032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60384 -0.02469 0.00000 -0.01741 -0.01741 2.58644 R2 4.94279 0.01617 0.00000 -0.14207 -0.14167 4.80112 R3 2.02457 0.00099 0.00000 0.00159 0.00159 2.02616 R4 2.02694 0.00068 0.00000 0.00082 0.00082 2.02776 R5 2.65225 -0.02306 0.00000 0.00596 0.00607 2.65832 R6 2.03083 -0.00242 0.00000 -0.00232 -0.00232 2.02851 R7 4.74439 0.00108 0.00000 -0.13590 -0.13630 4.60808 R8 2.02458 0.00074 0.00000 0.00088 0.00088 2.02546 R9 2.02662 0.00056 0.00000 0.00025 0.00025 2.02687 R10 2.64670 -0.02210 0.00000 0.00871 0.00858 2.65529 R11 2.02625 0.00057 0.00000 0.00041 0.00041 2.02666 R12 2.02443 0.00074 0.00000 0.00083 0.00083 2.02527 R13 2.60311 -0.02322 0.00000 -0.01960 -0.01962 2.58349 R14 2.03079 -0.00226 0.00000 -0.00269 -0.00269 2.02811 R15 2.02848 0.00071 0.00000 0.00006 0.00006 2.02854 R16 2.02577 0.00114 0.00000 0.00120 0.00120 2.02698 A1 1.48197 0.01055 0.00000 0.06741 0.06758 1.54955 A2 2.08416 0.00080 0.00000 0.02144 0.02197 2.10613 A3 2.07516 -0.00003 0.00000 0.01194 0.01330 2.08845 A4 1.79217 -0.00181 0.00000 -0.03390 -0.03571 1.75646 A5 1.83422 -0.01535 0.00000 -0.07472 -0.07544 1.75877 A6 2.03449 0.00229 0.00000 -0.01180 -0.01515 2.01934 A7 2.13255 0.01623 0.00000 0.00396 0.00043 2.13298 A8 2.06438 -0.00586 0.00000 0.00863 0.00537 2.06976 A9 2.08619 -0.01023 0.00000 -0.01108 -0.01403 2.07216 A10 1.52601 0.01312 0.00000 0.06369 0.06391 1.58992 A11 2.08069 -0.00019 0.00000 0.01922 0.02025 2.10094 A12 2.05744 -0.00029 0.00000 0.01308 0.01400 2.07144 A13 1.77719 -0.00168 0.00000 -0.06406 -0.06492 1.71226 A14 1.84410 -0.01479 0.00000 -0.06008 -0.06144 1.78266 A15 2.03727 0.00221 0.00000 -0.00013 -0.00449 2.03279 A16 1.51901 0.01327 0.00000 0.06350 0.06318 1.58219 A17 1.81672 -0.01405 0.00000 -0.04367 -0.04433 1.77239 A18 1.76602 -0.00141 0.00000 -0.05553 -0.05586 1.71016 A19 2.07454 -0.00121 0.00000 0.00076 0.00159 2.07613 A20 2.09158 -0.00041 0.00000 0.01156 0.01256 2.10414 A21 2.03148 0.00251 0.00000 0.00411 0.00164 2.03313 A22 2.13076 0.01679 0.00000 0.00575 0.00226 2.13303 A23 2.07569 -0.00897 0.00000 -0.00115 -0.00499 2.07070 A24 2.07562 -0.00719 0.00000 0.00246 -0.00148 2.07414 A25 1.48497 0.00979 0.00000 0.06322 0.06377 1.54874 A26 1.90788 -0.01759 0.00000 -0.09292 -0.09393 1.81395 A27 1.79548 -0.00180 0.00000 -0.03602 -0.03796 1.75752 A28 2.06938 0.00011 0.00000 0.01544 0.01708 2.08646 A29 2.08153 0.00086 0.00000 0.02240 0.02251 2.10404 A30 2.00488 0.00415 0.00000 0.00051 -0.00419 2.00069 D1 1.67976 -0.01933 0.00000 -0.11901 -0.11901 1.56075 D2 -1.47349 -0.00634 0.00000 0.03176 0.03246 -1.44104 D3 -2.82836 -0.01551 0.00000 -0.11982 -0.11980 -2.94817 D4 0.30157 -0.00253 0.00000 0.03095 0.03166 0.33323 D5 -0.14314 -0.00755 0.00000 -0.07105 -0.07132 -0.21446 D6 2.98680 0.00544 0.00000 0.07971 0.08014 3.06694 D7 -0.00223 -0.00007 0.00000 0.00157 0.00176 -0.00048 D8 -2.07188 -0.00199 0.00000 -0.02848 -0.02612 -2.09800 D9 2.07334 0.00286 0.00000 0.03706 0.03598 2.10932 D10 -2.07979 -0.00304 0.00000 -0.03364 -0.03270 -2.11249 D11 2.13375 -0.00497 0.00000 -0.06370 -0.06058 2.07317 D12 -0.00422 -0.00011 0.00000 0.00184 0.00152 -0.00269 D13 2.06748 0.00193 0.00000 0.02798 0.02620 2.09368 D14 -0.00216 0.00000 0.00000 -0.00207 -0.00168 -0.00385 D15 -2.14013 0.00486 0.00000 0.06347 0.06042 -2.07971 D16 -1.70156 0.01816 0.00000 0.11897 0.11900 -1.58256 D17 2.79928 0.01273 0.00000 0.15528 0.15497 2.95426 D18 0.15506 0.00838 0.00000 0.08639 0.08606 0.24113 D19 1.45183 0.00498 0.00000 -0.03375 -0.03279 1.41904 D20 -0.33051 -0.00045 0.00000 0.00256 0.00318 -0.32733 D21 -2.97473 -0.00479 0.00000 -0.06633 -0.06573 -3.04046 D22 -0.00310 0.00026 0.00000 0.00295 0.00278 -0.00032 D23 2.07445 0.00132 0.00000 0.01665 0.01556 2.09001 D24 -2.09476 -0.00187 0.00000 -0.01845 -0.01739 -2.11215 D25 2.07954 0.00278 0.00000 0.03208 0.03029 2.10983 D26 -2.12610 0.00384 0.00000 0.04578 0.04306 -2.08303 D27 -0.01212 0.00065 0.00000 0.01068 0.01011 -0.00201 D28 -2.06728 -0.00181 0.00000 -0.02344 -0.02186 -2.08914 D29 0.01027 -0.00076 0.00000 -0.00974 -0.00909 0.00118 D30 2.12424 -0.00395 0.00000 -0.04484 -0.04204 2.08221 D31 1.70776 -0.01851 0.00000 -0.11641 -0.11678 1.59099 D32 -1.48488 -0.00426 0.00000 0.04681 0.04622 -1.43866 D33 -0.11549 -0.00969 0.00000 -0.10176 -0.10170 -0.21719 D34 2.97505 0.00456 0.00000 0.06146 0.06130 3.03635 D35 -2.80919 -0.01254 0.00000 -0.14334 -0.14336 -2.95255 D36 0.28135 0.00171 0.00000 0.01988 0.01964 0.30099 D37 -1.68673 0.01992 0.00000 0.11485 0.11468 -1.57205 D38 0.22157 0.00518 0.00000 0.04476 0.04467 0.26624 D39 2.81600 0.01653 0.00000 0.12040 0.12032 2.93633 D40 1.50592 0.00573 0.00000 -0.04826 -0.04853 1.45739 D41 -2.86897 -0.00902 0.00000 -0.11835 -0.11854 -2.98751 D42 -0.27454 0.00233 0.00000 -0.04272 -0.04288 -0.31742 Item Value Threshold Converged? Maximum Force 0.024686 0.000450 NO RMS Force 0.009390 0.000300 NO Maximum Displacement 0.195536 0.001800 NO RMS Displacement 0.064279 0.001200 NO Predicted change in Energy=-2.412397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750831 1.230417 -2.432594 2 6 0 1.324686 0.600601 -1.361466 3 6 0 0.772415 -0.560095 -0.789933 4 6 0 -0.546453 0.776832 0.765528 5 6 0 -0.017612 1.959841 0.222233 6 6 0 -0.622327 2.621799 -0.809831 7 1 0 1.276594 2.002238 -2.959350 8 1 0 2.148465 1.078013 -0.865742 9 1 0 0.943070 2.297214 0.561480 10 1 0 -1.638563 2.388584 -1.065155 11 1 0 -0.308974 3.611104 -1.081161 12 1 0 -0.027614 0.738374 -2.983362 13 1 0 1.327938 -1.126346 -0.069126 14 1 0 0.013350 -1.089735 -1.331890 15 1 0 -1.545404 0.486827 0.504429 16 1 0 -0.154606 0.373465 1.677858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368683 0.000000 3 C 2.429966 1.406722 0.000000 4 C 3.480901 2.838366 2.438493 0.000000 5 C 2.858439 2.481411 2.828198 1.405117 0.000000 6 C 2.540644 2.860141 3.474213 2.427224 1.367123 7 H 1.072196 2.126060 3.395013 4.324331 3.435002 8 H 2.105144 1.073441 2.140715 3.164544 2.579380 9 H 3.184257 2.592652 3.165384 2.138195 1.073228 10 H 2.986711 3.473547 3.818805 2.672424 2.113924 11 H 2.935512 3.436647 4.318925 3.391129 2.123769 12 H 1.073046 2.116186 2.671553 3.784818 3.430440 13 H 3.387235 2.156965 1.071825 2.798584 3.379340 14 H 2.671803 2.139559 1.072574 2.862972 3.422889 15 H 3.801543 3.425189 2.853718 1.072463 2.140923 16 H 4.295346 3.387829 2.796587 1.071725 2.157359 6 7 8 9 10 6 C 0.000000 7 H 2.934313 0.000000 8 H 3.172332 2.448989 0.000000 9 H 2.106256 3.548872 2.230783 0.000000 10 H 1.073459 3.497910 4.012349 3.052723 0.000000 11 H 1.072629 2.937698 3.535811 2.447895 1.806271 12 H 2.936871 1.816283 3.055321 3.992256 2.999644 13 H 4.289612 4.259585 2.483356 3.502363 4.706053 14 H 3.801594 3.715468 3.078172 3.990069 3.859879 15 H 2.671602 4.717829 3.983910 3.077865 2.467581 16 H 3.385611 5.119075 3.502917 2.480323 3.713078 11 12 13 14 15 11 H 0.000000 12 H 3.456892 0.000000 13 H 5.113426 3.715841 0.000000 14 H 4.718542 2.463944 1.823199 0.000000 15 H 3.715368 3.812040 3.344755 2.878772 0.000000 16 H 4.256561 4.677205 2.738489 3.350782 1.823212 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 -1.273929 -1.205829 -0.211419 2 6 0 -1.245026 -0.015708 0.463911 3 6 0 -1.215765 1.223420 -0.201351 4 6 0 1.222724 1.219713 -0.199613 5 6 0 1.236383 -0.018002 0.465391 6 6 0 1.266712 -1.207097 -0.208523 7 1 0 -1.472903 -2.123612 0.305968 8 1 0 -1.113398 -0.032630 1.529117 9 1 0 1.117381 -0.030303 1.531929 10 1 0 1.526344 -1.218783 -1.250045 11 1 0 1.464790 -2.123866 0.311892 12 1 0 -1.473254 -1.213366 -1.265762 13 1 0 -1.365890 2.134468 0.342948 14 1 0 -1.440516 1.250308 -1.249769 15 1 0 1.438254 1.247225 -1.249836 16 1 0 1.372598 2.131581 0.343182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397649 3.3830048 2.2377697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9283821447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566145619 A.U. after 13 cycles Convg = 0.3934D-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 0.011598011 -0.007646441 0.010314836 2 6 -0.000598020 -0.034816246 -0.030386207 3 6 -0.000294090 0.033153884 0.009002920 4 6 0.026088420 0.004425406 -0.022331586 5 6 -0.042430246 0.007873045 0.021292374 6 6 0.005583821 0.001368031 0.016267215 7 1 -0.004072782 0.006472037 0.004789228 8 1 0.002514765 -0.003569789 -0.002088538 9 1 -0.001436987 0.000538437 0.002195144 10 1 0.001953987 -0.005560016 -0.006064368 11 1 0.006378758 -0.003349707 -0.006498391 12 1 -0.003870691 0.002363244 0.002074226 13 1 -0.001277978 0.001647338 0.002380300 14 1 -0.002552809 0.000574221 0.001989617 15 1 0.000406764 -0.002043852 -0.001567136 16 1 0.002009078 -0.001429591 -0.001369636 ------------------------------------------------------------------- Cartesian Forces: Max 0.042430246 RMS 0.012719644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022176742 RMS 0.006907137 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 --- -0.19113 0.00538 0.01308 0.01467 0.01811 Eigenvalues --- 0.02844 0.03167 0.04204 0.05163 0.05501 Eigenvalues --- 0.05685 0.05723 0.06273 0.07390 0.07512 Eigenvalues --- 0.07698 0.07786 0.07889 0.08024 0.08280 Eigenvalues --- 0.08714 0.09656 0.12777 0.15024 0.15869 Eigenvalues --- 0.15949 0.17431 0.31223 0.34656 0.35421 Eigenvalues --- 0.36880 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37702 0.428711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59608 -0.53888 -0.21120 -0.20696 0.18369 R13 D4 D42 D3 D39 1 0.17798 0.13451 -0.13117 0.12137 -0.11973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05202 0.18369 -0.00713 -0.19113 2 R2 -0.55972 -0.53888 0.00036 0.00538 3 R3 0.00004 -0.00047 -0.02907 0.01308 4 R4 0.00006 -0.00183 0.00469 0.01467 5 R5 -0.05498 -0.21120 -0.00029 0.01811 6 R6 0.00007 -0.00715 -0.00175 0.02844 7 R7 0.55920 0.59608 0.00071 0.03167 8 R8 0.00004 -0.00121 0.00021 0.04204 9 R9 0.00005 0.00014 0.01237 0.05163 10 R10 -0.05391 -0.20696 -0.00325 0.05501 11 R11 0.00005 0.00039 -0.00514 0.05685 12 R12 0.00003 -0.00067 0.00995 0.05723 13 R13 0.05227 0.17798 0.00250 0.06273 14 R14 0.00006 -0.00591 0.00148 0.07390 15 R15 0.00007 -0.00158 -0.00136 0.07512 16 R16 0.00005 -0.00027 -0.00049 0.07698 17 A1 0.10811 0.11002 0.00175 0.07786 18 A2 -0.02536 -0.02215 0.00209 0.07889 19 A3 -0.01638 -0.02602 0.00357 0.08024 20 A4 0.03456 0.00118 -0.00132 0.08280 21 A5 0.00276 0.00831 -0.00494 0.08714 22 A6 -0.01628 -0.00016 -0.00108 0.09656 23 A7 -0.00817 0.00963 -0.00114 0.12777 24 A8 0.00818 0.00632 0.01491 0.15024 25 A9 -0.00973 -0.01735 0.00167 0.15869 26 A10 -0.10523 -0.10537 0.00173 0.15949 27 A11 0.02546 0.02302 -0.00022 0.17431 28 A12 0.02129 0.02252 0.01681 0.31223 29 A13 -0.03751 0.00727 0.01184 0.34656 30 A14 -0.00739 -0.02544 -0.00758 0.35421 31 A15 0.01648 0.00663 0.00494 0.36880 32 A16 -0.10549 -0.10281 0.00084 0.37230 33 A17 0.00356 -0.02829 0.00000 0.37230 34 A18 -0.02627 0.01249 0.00000 0.37230 35 A19 0.01092 0.02210 0.00000 0.37230 36 A20 0.01565 0.01902 0.00000 0.37230 37 A21 0.02434 0.00634 0.00000 0.37230 38 A22 -0.00839 0.01019 0.00003 0.37230 39 A23 -0.00860 -0.01887 0.00074 0.37231 40 A24 0.00925 0.00770 0.00026 0.37231 41 A25 0.10848 0.11571 0.00447 0.37702 42 A26 0.00394 0.00335 -0.04663 0.42871 43 A27 0.03420 0.00392 0.000001000.00000 44 A28 -0.02217 -0.03360 0.000001000.00000 45 A29 -0.02620 -0.02247 0.000001000.00000 46 A30 -0.01887 -0.00121 0.000001000.00000 47 D1 0.05572 0.05608 0.000001000.00000 48 D2 0.13806 0.06922 0.000001000.00000 49 D3 0.15850 0.12137 0.000001000.00000 50 D4 0.24083 0.13451 0.000001000.00000 51 D5 -0.00828 -0.01451 0.000001000.00000 52 D6 0.07405 -0.00137 0.000001000.00000 53 D7 0.00044 -0.00158 0.000001000.00000 54 D8 -0.00677 0.00115 0.000001000.00000 55 D9 -0.00089 -0.00024 0.000001000.00000 56 D10 0.00099 -0.00177 0.000001000.00000 57 D11 -0.00623 0.00096 0.000001000.00000 58 D12 -0.00034 -0.00043 0.000001000.00000 59 D13 0.00636 -0.00464 0.000001000.00000 60 D14 -0.00086 -0.00191 0.000001000.00000 61 D15 0.00503 -0.00330 0.000001000.00000 62 D16 0.06148 0.06567 0.000001000.00000 63 D17 0.16505 0.11744 0.000001000.00000 64 D18 -0.00359 -0.02005 0.000001000.00000 65 D19 -0.01959 0.05434 0.000001000.00000 66 D20 0.08399 0.10610 0.000001000.00000 67 D21 -0.08465 -0.03138 0.000001000.00000 68 D22 -0.00009 -0.00152 0.000001000.00000 69 D23 -0.01391 -0.00733 0.000001000.00000 70 D24 0.00459 -0.00450 0.000001000.00000 71 D25 0.00307 0.00396 0.000001000.00000 72 D26 -0.01075 -0.00186 0.000001000.00000 73 D27 0.00774 0.00097 0.000001000.00000 74 D28 0.00619 0.00614 0.000001000.00000 75 D29 -0.00763 0.00032 0.000001000.00000 76 D30 0.01086 0.00315 0.000001000.00000 77 D31 -0.06170 -0.07010 0.000001000.00000 78 D32 0.01889 -0.06032 0.000001000.00000 79 D33 -0.00706 0.01808 0.000001000.00000 80 D34 0.07354 0.02785 0.000001000.00000 81 D35 -0.15399 -0.11517 0.000001000.00000 82 D36 -0.07339 -0.10539 0.000001000.00000 83 D37 -0.05661 -0.04818 0.000001000.00000 84 D38 0.00811 0.01855 0.000001000.00000 85 D39 -0.15876 -0.11973 0.000001000.00000 86 D40 -0.13846 -0.05961 0.000001000.00000 87 D41 -0.07374 0.00712 0.000001000.00000 88 D42 -0.24061 -0.13117 0.000001000.00000 RFO step: Lambda0=2.654074070D-04 Lambda=-3.10577215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.06383831 RMS(Int)= 0.00229172 Iteration 2 RMS(Cart)= 0.00291212 RMS(Int)= 0.00079486 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00079485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58644 -0.01465 0.00000 -0.01250 -0.01245 2.57398 R2 4.80112 0.00958 0.00000 -0.16387 -0.16389 4.63723 R3 2.02616 0.00031 0.00000 0.00026 0.00026 2.02642 R4 2.02776 0.00066 0.00000 0.00169 0.00169 2.02945 R5 2.65832 -0.02218 0.00000 -0.03397 -0.03392 2.62440 R6 2.02851 -0.00062 0.00000 0.00184 0.00184 2.03036 R7 4.60808 -0.00658 0.00000 -0.14176 -0.14173 4.46635 R8 2.02546 0.00007 0.00000 -0.00060 -0.00060 2.02485 R9 2.02687 0.00052 0.00000 0.00107 0.00107 2.02794 R10 2.65529 -0.02146 0.00000 -0.03075 -0.03079 2.62450 R11 2.02666 0.00056 0.00000 0.00128 0.00128 2.02794 R12 2.02527 0.00011 0.00000 -0.00049 -0.00049 2.02478 R13 2.58349 -0.01280 0.00000 -0.00965 -0.00970 2.57379 R14 2.02811 -0.00042 0.00000 0.00191 0.00191 2.03002 R15 2.02854 0.00080 0.00000 0.00162 0.00162 2.03016 R16 2.02698 0.00042 0.00000 0.00008 0.00008 2.02706 A1 1.54955 0.00695 0.00000 0.06643 0.06644 1.61599 A2 2.10613 0.00002 0.00000 0.00600 0.00601 2.11215 A3 2.08845 0.00014 0.00000 0.00376 0.00520 2.09366 A4 1.75646 -0.00059 0.00000 -0.01963 -0.02042 1.73604 A5 1.75877 -0.01193 0.00000 -0.07697 -0.07722 1.68155 A6 2.01934 0.00192 0.00000 0.00169 -0.00021 2.01913 A7 2.13298 0.00843 0.00000 -0.00688 -0.00813 2.12485 A8 2.06976 -0.00327 0.00000 0.00720 0.00584 2.07559 A9 2.07216 -0.00612 0.00000 -0.01138 -0.01250 2.05967 A10 1.58992 0.00967 0.00000 0.05857 0.05917 1.64910 A11 2.10094 -0.00101 0.00000 0.00200 0.00216 2.10310 A12 2.07144 -0.00012 0.00000 0.00524 0.00622 2.07766 A13 1.71226 0.00079 0.00000 -0.02403 -0.02457 1.68769 A14 1.78266 -0.01113 0.00000 -0.06325 -0.06383 1.71883 A15 2.03279 0.00128 0.00000 0.00437 0.00278 2.03557 A16 1.58219 0.00969 0.00000 0.05913 0.05957 1.64177 A17 1.77239 -0.01072 0.00000 -0.05319 -0.05362 1.71876 A18 1.71016 0.00092 0.00000 -0.02031 -0.02063 1.68952 A19 2.07613 -0.00043 0.00000 0.00016 0.00108 2.07721 A20 2.10414 -0.00096 0.00000 -0.00057 -0.00051 2.10364 A21 2.03313 0.00132 0.00000 0.00559 0.00453 2.03766 A22 2.13303 0.00882 0.00000 -0.00446 -0.00586 2.12717 A23 2.07070 -0.00590 0.00000 -0.00906 -0.01046 2.06024 A24 2.07414 -0.00377 0.00000 0.00390 0.00232 2.07647 A25 1.54874 0.00620 0.00000 0.06253 0.06257 1.61130 A26 1.81395 -0.01361 0.00000 -0.09497 -0.09528 1.71867 A27 1.75752 -0.00045 0.00000 -0.02089 -0.02172 1.73581 A28 2.08646 0.00027 0.00000 0.00595 0.00743 2.09389 A29 2.10404 0.00015 0.00000 0.00699 0.00690 2.11094 A30 2.00069 0.00296 0.00000 0.01041 0.00766 2.00835 D1 1.56075 -0.01514 0.00000 -0.10964 -0.10963 1.45112 D2 -1.44104 -0.00659 0.00000 -0.01598 -0.01566 -1.45670 D3 -2.94817 -0.01165 0.00000 -0.09200 -0.09198 -3.04015 D4 0.33323 -0.00310 0.00000 0.00166 0.00199 0.33522 D5 -0.21446 -0.00538 0.00000 -0.05945 -0.05960 -0.27406 D6 3.06694 0.00317 0.00000 0.03421 0.03438 3.10131 D7 -0.00048 -0.00011 0.00000 -0.00002 0.00001 -0.00047 D8 -2.09800 -0.00047 0.00000 -0.01205 -0.01022 -2.10823 D9 2.10932 0.00129 0.00000 0.01824 0.01786 2.12718 D10 -2.11249 -0.00151 0.00000 -0.01812 -0.01795 -2.13044 D11 2.07317 -0.00187 0.00000 -0.03016 -0.02818 2.04499 D12 -0.00269 -0.00011 0.00000 0.00014 -0.00010 -0.00279 D13 2.09368 0.00045 0.00000 0.01104 0.00949 2.10317 D14 -0.00385 0.00009 0.00000 -0.00100 -0.00074 -0.00459 D15 -2.07971 0.00185 0.00000 0.02930 0.02734 -2.05237 D16 -1.58256 0.01374 0.00000 0.11332 0.11308 -1.46948 D17 2.95426 0.00716 0.00000 0.10603 0.10564 3.05989 D18 0.24113 0.00642 0.00000 0.07473 0.07461 0.31574 D19 1.41904 0.00540 0.00000 0.02097 0.02134 1.44038 D20 -0.32733 -0.00118 0.00000 0.01368 0.01389 -0.31343 D21 -3.04046 -0.00192 0.00000 -0.01762 -0.01713 -3.05759 D22 -0.00032 0.00012 0.00000 0.00115 0.00108 0.00077 D23 2.09001 0.00062 0.00000 0.00871 0.00774 2.09775 D24 -2.11215 -0.00065 0.00000 -0.00637 -0.00631 -2.11847 D25 2.10983 0.00089 0.00000 0.01100 0.01069 2.12051 D26 -2.08303 0.00140 0.00000 0.01856 0.01734 -2.06569 D27 -0.00201 0.00013 0.00000 0.00348 0.00329 0.00128 D28 -2.08914 -0.00065 0.00000 -0.01024 -0.00913 -2.09827 D29 0.00118 -0.00015 0.00000 -0.00269 -0.00247 -0.00129 D30 2.08221 -0.00142 0.00000 -0.01777 -0.01653 2.06568 D31 1.59099 -0.01408 0.00000 -0.11315 -0.11303 1.47795 D32 -1.43866 -0.00490 0.00000 -0.01249 -0.01283 -1.45149 D33 -0.21719 -0.00721 0.00000 -0.08571 -0.08564 -0.30283 D34 3.03635 0.00197 0.00000 0.01495 0.01456 3.05091 D35 -2.95255 -0.00730 0.00000 -0.10139 -0.10112 -3.05367 D36 0.30099 0.00188 0.00000 -0.00073 -0.00092 0.30007 D37 -1.57205 0.01569 0.00000 0.11092 0.11091 -1.46114 D38 0.26624 0.00358 0.00000 0.03820 0.03824 0.30448 D39 2.93633 0.01249 0.00000 0.09717 0.09722 3.03355 D40 1.45739 0.00637 0.00000 0.00927 0.00901 1.46640 D41 -2.98751 -0.00574 0.00000 -0.06346 -0.06366 -3.05117 D42 -0.31742 0.00316 0.00000 -0.00449 -0.00467 -0.32210 Item Value Threshold Converged? Maximum Force 0.022177 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.183612 0.001800 NO RMS Displacement 0.064021 0.001200 NO Predicted change in Energy=-1.655989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730607 1.250069 -2.393637 2 6 0 1.349052 0.573570 -1.386080 3 6 0 0.759624 -0.524912 -0.774037 4 6 0 -0.518134 0.768425 0.736164 5 6 0 -0.041161 1.980954 0.255437 6 6 0 -0.596129 2.594066 -0.826748 7 1 0 1.232937 2.037701 -2.920135 8 1 0 2.204732 1.016972 -0.911129 9 1 0 0.901446 2.336489 0.628372 10 1 0 -1.575601 2.307395 -1.162319 11 1 0 -0.282079 3.575020 -1.126297 12 1 0 -0.103117 0.806303 -2.904836 13 1 0 1.294185 -1.087700 -0.035364 14 1 0 -0.046372 -1.028650 -1.272283 15 1 0 -1.495301 0.438885 0.439220 16 1 0 -0.118891 0.344547 1.635591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362093 0.000000 3 C 2.403020 1.388770 0.000000 4 C 3.403966 2.833420 2.363491 0.000000 5 C 2.854367 2.570603 2.824967 1.388823 0.000000 6 C 2.453914 2.859893 3.401304 2.404526 1.361991 7 H 1.072334 2.123791 3.375907 4.248039 3.422105 8 H 2.103618 1.074418 2.117673 3.192076 2.708168 9 H 3.215902 2.714083 3.189745 2.117935 1.074241 10 H 2.820049 3.407317 3.691341 2.662875 2.114497 11 H 2.834974 3.425898 4.244841 3.376605 2.123270 12 H 1.073941 2.114138 2.656456 3.664772 3.372086 13 H 3.368121 2.141789 1.071505 2.706465 3.359219 14 H 2.655879 2.127737 1.073141 2.736037 3.375156 15 H 3.692934 3.382336 2.735979 1.073139 2.127505 16 H 4.216194 3.367165 2.708146 1.071465 2.142125 6 7 8 9 10 6 C 0.000000 7 H 2.835012 0.000000 8 H 3.215458 2.454054 0.000000 9 H 2.103913 3.576460 2.410340 0.000000 10 H 1.074315 3.324235 4.002400 3.056661 0.000000 11 H 1.072673 2.806506 3.574092 2.452255 1.811455 12 H 2.785248 1.817034 3.057028 3.979217 2.730906 13 H 4.213666 4.253679 2.454731 3.509966 4.586106 14 H 3.691180 3.708713 3.063082 3.979323 3.671489 15 H 2.656312 4.613541 3.980938 3.062854 2.462256 16 H 3.369156 5.044686 3.512430 2.454264 3.715249 11 12 13 14 15 11 H 0.000000 12 H 3.295606 0.000000 13 H 5.041399 3.711276 0.000000 14 H 4.612011 2.456726 1.824979 0.000000 15 H 3.709191 3.640863 3.215108 2.679981 0.000000 16 H 4.253307 4.563874 2.615378 3.216623 1.826118 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 -1.226211 -1.198290 -0.203515 2 6 0 -1.289423 -0.011078 0.461185 3 6 0 -1.181805 1.204319 -0.202075 4 6 0 1.181682 1.207748 -0.199400 5 6 0 1.281178 -0.008570 0.463550 6 6 0 1.227701 -1.196338 -0.200806 7 1 0 -1.402426 -2.126065 0.304503 8 1 0 -1.207122 -0.010316 1.532446 9 1 0 1.203216 -0.007651 1.534957 10 1 0 1.387179 -1.224901 -1.262834 11 1 0 1.404073 -2.122739 0.310370 12 1 0 -1.343714 -1.222306 -1.270738 13 1 0 -1.308716 2.126514 0.328559 14 1 0 -1.338926 1.234404 -1.263225 15 1 0 1.341052 1.236922 -1.260238 16 1 0 1.306658 2.129394 0.332564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000887 3.4689849 2.2903829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7131866344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.582682510 A.U. after 13 cycles Convg = 0.3635D-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 0.004373149 0.002402316 0.002310726 2 6 0.000368676 -0.020646734 -0.017220231 3 6 -0.005422646 0.018763606 0.014784840 4 6 0.019439789 -0.005863027 -0.015082999 5 6 -0.025008983 0.004814677 0.013110525 6 6 0.004044557 0.004164654 0.002987972 7 1 -0.002323959 0.004033523 0.003376897 8 1 0.002930941 -0.002487312 -0.003561445 9 1 -0.001934589 0.002446708 0.002189970 10 1 0.002031191 -0.003324550 -0.003008801 11 1 0.004280551 -0.002264295 -0.003644564 12 1 -0.001638455 0.001338383 0.001527306 13 1 -0.000267661 -0.000438819 0.000466826 14 1 -0.001117782 -0.000352523 0.001599557 15 1 0.000361658 -0.001935888 -0.000061930 16 1 -0.000116438 -0.000650720 0.000225350 ------------------------------------------------------------------- Cartesian Forces: Max 0.025008983 RMS 0.007915972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011251253 RMS 0.004127203 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 --- -0.19014 0.00524 0.01172 0.01468 0.01742 Eigenvalues --- 0.02885 0.03347 0.04464 0.05249 0.05543 Eigenvalues --- 0.05637 0.05852 0.06480 0.07124 0.07392 Eigenvalues --- 0.07732 0.07784 0.07873 0.07944 0.08568 Eigenvalues --- 0.08978 0.09208 0.13439 0.15058 0.15590 Eigenvalues --- 0.15770 0.17798 0.30922 0.34674 0.35400 Eigenvalues --- 0.36847 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37733 0.431081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61641 -0.52275 -0.20955 -0.20559 0.18384 R13 D4 D42 D3 D39 1 0.17801 0.13336 -0.12987 0.12958 -0.12850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05264 0.18384 -0.00844 -0.19014 2 R2 -0.56086 -0.52275 0.00035 0.00524 3 R3 0.00003 -0.00046 -0.02483 0.01172 4 R4 0.00004 -0.00195 0.00292 0.01468 5 R5 -0.05465 -0.20955 -0.00012 0.01742 6 R6 0.00005 -0.00732 0.00163 0.02885 7 R7 0.55884 0.61641 0.00030 0.03347 8 R8 0.00002 -0.00112 0.00023 0.04464 9 R9 0.00003 0.00009 0.00595 0.05249 10 R10 -0.05378 -0.20559 -0.00371 0.05543 11 R11 0.00003 0.00033 0.00892 0.05637 12 R12 0.00002 -0.00059 -0.00181 0.05852 13 R13 0.05275 0.17801 0.00095 0.06480 14 R14 0.00005 -0.00607 -0.00099 0.07124 15 R15 0.00005 -0.00168 0.00007 0.07392 16 R16 0.00003 -0.00024 0.00042 0.07732 17 A1 0.10809 0.10010 -0.00049 0.07784 18 A2 -0.02676 -0.02261 -0.00039 0.07873 19 A3 -0.01326 -0.02358 0.00159 0.07944 20 A4 0.03370 0.00503 0.00087 0.08568 21 A5 0.00284 0.01538 -0.00267 0.08978 22 A6 -0.01328 0.00147 0.00050 0.09208 23 A7 -0.01034 0.01102 -0.00102 0.13439 24 A8 0.00590 0.00507 0.00784 0.15058 25 A9 -0.01157 -0.01641 0.00118 0.15590 26 A10 -0.10488 -0.10860 0.00394 0.15770 27 A11 0.02581 0.02209 0.00017 0.17798 28 A12 0.01837 0.01947 0.01660 0.30922 29 A13 -0.03699 0.00906 0.00581 0.34674 30 A14 -0.00677 -0.01983 -0.00270 0.35400 31 A15 0.01403 0.00536 0.00224 0.36847 32 A16 -0.10552 -0.10653 0.00038 0.37230 33 A17 0.00404 -0.02394 0.00000 0.37230 34 A18 -0.02579 0.01389 0.00000 0.37230 35 A19 0.00909 0.02051 0.00000 0.37230 36 A20 0.01655 0.01895 0.00000 0.37230 37 A21 0.02341 0.00556 0.00001 0.37230 38 A22 -0.01042 0.01156 -0.00010 0.37230 39 A23 -0.01074 -0.01803 0.00042 0.37231 40 A24 0.00659 0.00663 -0.00039 0.37232 41 A25 0.10831 0.10587 -0.00173 0.37733 42 A26 0.00341 0.01206 -0.01581 0.43108 43 A27 0.03339 0.00787 0.000001000.00000 44 A28 -0.01697 -0.02964 0.000001000.00000 45 A29 -0.02680 -0.02211 0.000001000.00000 46 A30 -0.01482 0.00051 0.000001000.00000 47 D1 0.05706 0.06503 0.000001000.00000 48 D2 0.13840 0.06882 0.000001000.00000 49 D3 0.15970 0.12958 0.000001000.00000 50 D4 0.24104 0.13336 0.000001000.00000 51 D5 -0.00825 -0.00874 0.000001000.00000 52 D6 0.07309 -0.00495 0.000001000.00000 53 D7 0.00027 -0.00233 0.000001000.00000 54 D8 -0.00428 0.00536 0.000001000.00000 55 D9 0.00183 -0.00036 0.000001000.00000 56 D10 -0.00191 -0.00245 0.000001000.00000 57 D11 -0.00646 0.00524 0.000001000.00000 58 D12 -0.00034 -0.00048 0.000001000.00000 59 D13 0.00401 -0.00881 0.000001000.00000 60 D14 -0.00054 -0.00112 0.000001000.00000 61 D15 0.00558 -0.00684 0.000001000.00000 62 D16 0.06030 0.05352 0.000001000.00000 63 D17 0.16327 0.10533 0.000001000.00000 64 D18 -0.00525 -0.02917 0.000001000.00000 65 D19 -0.01808 0.05249 0.000001000.00000 66 D20 0.08489 0.10430 0.000001000.00000 67 D21 -0.08363 -0.03020 0.000001000.00000 68 D22 -0.00002 -0.00125 0.000001000.00000 69 D23 -0.01256 -0.00703 0.000001000.00000 70 D24 0.00648 -0.00322 0.000001000.00000 71 D25 0.00079 0.00260 0.000001000.00000 72 D26 -0.01176 -0.00318 0.000001000.00000 73 D27 0.00729 0.00064 0.000001000.00000 74 D28 0.00524 0.00601 0.000001000.00000 75 D29 -0.00730 0.00023 0.000001000.00000 76 D30 0.01174 0.00404 0.000001000.00000 77 D31 -0.06055 -0.05788 0.000001000.00000 78 D32 0.01768 -0.05938 0.000001000.00000 79 D33 -0.00553 0.02799 0.000001000.00000 80 D34 0.07270 0.02649 0.000001000.00000 81 D35 -0.15251 -0.10340 0.000001000.00000 82 D36 -0.07427 -0.10490 0.000001000.00000 83 D37 -0.05789 -0.05711 0.000001000.00000 84 D38 0.00799 0.01542 0.000001000.00000 85 D39 -0.16007 -0.12850 0.000001000.00000 86 D40 -0.13889 -0.05848 0.000001000.00000 87 D41 -0.07301 0.01405 0.000001000.00000 88 D42 -0.24107 -0.12987 0.000001000.00000 RFO step: Lambda0=3.736845597D-04 Lambda=-2.22436535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.06151081 RMS(Int)= 0.00189890 Iteration 2 RMS(Cart)= 0.00265101 RMS(Int)= 0.00052323 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00052322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57398 -0.00168 0.00000 0.01795 0.01793 2.59191 R2 4.63723 0.00313 0.00000 -0.19650 -0.19672 4.44050 R3 2.02642 0.00022 0.00000 0.00028 0.00028 2.02670 R4 2.02945 -0.00001 0.00000 -0.00010 -0.00010 2.02936 R5 2.62440 -0.00467 0.00000 -0.00487 -0.00484 2.61955 R6 2.03036 -0.00027 0.00000 0.00201 0.00201 2.03236 R7 4.46635 -0.00833 0.00000 -0.13537 -0.13515 4.33120 R8 2.02485 0.00042 0.00000 0.00089 0.00089 2.02574 R9 2.02794 0.00026 0.00000 0.00079 0.00079 2.02873 R10 2.62450 -0.00501 0.00000 -0.00553 -0.00550 2.61899 R11 2.02794 0.00028 0.00000 0.00093 0.00093 2.02887 R12 2.02478 0.00040 0.00000 0.00085 0.00085 2.02563 R13 2.57379 -0.00166 0.00000 0.01591 0.01588 2.58967 R14 2.03002 -0.00013 0.00000 0.00219 0.00219 2.03221 R15 2.03016 -0.00002 0.00000 -0.00043 -0.00043 2.02973 R16 2.02706 0.00020 0.00000 -0.00009 -0.00009 2.02696 A1 1.61599 0.00419 0.00000 0.06340 0.06233 1.67832 A2 2.11215 0.00007 0.00000 0.00344 0.00319 2.11533 A3 2.09366 0.00008 0.00000 -0.00113 0.00012 2.09378 A4 1.73604 0.00045 0.00000 -0.00753 -0.00743 1.72861 A5 1.68155 -0.00813 0.00000 -0.06529 -0.06521 1.61634 A6 2.01913 0.00101 0.00000 -0.00001 -0.00092 2.01821 A7 2.12485 0.00667 0.00000 0.00584 0.00503 2.12988 A8 2.07559 -0.00405 0.00000 -0.01105 -0.01151 2.06408 A9 2.05967 -0.00354 0.00000 -0.00768 -0.00824 2.05143 A10 1.64910 0.00624 0.00000 0.05019 0.04958 1.69867 A11 2.10310 -0.00063 0.00000 0.00349 0.00308 2.10618 A12 2.07766 0.00030 0.00000 0.00599 0.00689 2.08455 A13 1.68769 0.00207 0.00000 0.00211 0.00195 1.68964 A14 1.71883 -0.00770 0.00000 -0.05960 -0.05953 1.65929 A15 2.03557 0.00000 0.00000 -0.00725 -0.00774 2.02783 A16 1.64177 0.00666 0.00000 0.05222 0.05162 1.69338 A17 1.71876 -0.00773 0.00000 -0.05518 -0.05512 1.66364 A18 1.68952 0.00191 0.00000 0.00272 0.00262 1.69215 A19 2.07721 0.00029 0.00000 0.00469 0.00559 2.08280 A20 2.10364 -0.00067 0.00000 0.00150 0.00104 2.10467 A21 2.03766 -0.00003 0.00000 -0.00665 -0.00705 2.03060 A22 2.12717 0.00675 0.00000 0.00604 0.00516 2.13232 A23 2.06024 -0.00353 0.00000 -0.00734 -0.00806 2.05218 A24 2.07647 -0.00415 0.00000 -0.01174 -0.01236 2.06411 A25 1.61130 0.00426 0.00000 0.06372 0.06272 1.67403 A26 1.71867 -0.00946 0.00000 -0.08091 -0.08087 1.63780 A27 1.73581 0.00044 0.00000 -0.00763 -0.00756 1.72824 A28 2.09389 0.00008 0.00000 -0.00022 0.00127 2.09516 A29 2.11094 0.00002 0.00000 0.00287 0.00257 2.11351 A30 2.00835 0.00165 0.00000 0.00581 0.00451 2.01285 D1 1.45112 -0.01086 0.00000 -0.10025 -0.10069 1.35042 D2 -1.45670 -0.00577 0.00000 -0.03490 -0.03527 -1.49196 D3 -3.04015 -0.00769 0.00000 -0.06880 -0.06896 -3.10911 D4 0.33522 -0.00260 0.00000 -0.00345 -0.00353 0.33169 D5 -0.27406 -0.00389 0.00000 -0.06165 -0.06166 -0.33572 D6 3.10131 0.00120 0.00000 0.00370 0.00377 3.10508 D7 -0.00047 -0.00005 0.00000 0.00032 0.00025 -0.00022 D8 -2.10823 0.00031 0.00000 -0.00105 0.00037 -2.10785 D9 2.12718 0.00098 0.00000 0.01621 0.01642 2.14360 D10 -2.13044 -0.00113 0.00000 -0.01629 -0.01669 -2.14713 D11 2.04499 -0.00077 0.00000 -0.01766 -0.01657 2.02843 D12 -0.00279 -0.00010 0.00000 -0.00040 -0.00051 -0.00330 D13 2.10317 -0.00027 0.00000 0.00135 0.00005 2.10321 D14 -0.00459 0.00009 0.00000 -0.00003 0.00017 -0.00442 D15 -2.05237 0.00076 0.00000 0.01724 0.01622 -2.03615 D16 -1.46948 0.00989 0.00000 0.10813 0.10825 -1.36124 D17 3.05989 0.00374 0.00000 0.07420 0.07430 3.13419 D18 0.31574 0.00466 0.00000 0.06950 0.06960 0.38534 D19 1.44038 0.00476 0.00000 0.04290 0.04283 1.48321 D20 -0.31343 -0.00139 0.00000 0.00897 0.00888 -0.30455 D21 -3.05759 -0.00046 0.00000 0.00427 0.00418 -3.05340 D22 0.00077 -0.00004 0.00000 -0.00047 -0.00047 0.00030 D23 2.09775 0.00038 0.00000 0.00619 0.00532 2.10307 D24 -2.11847 -0.00088 0.00000 -0.01199 -0.01246 -2.13092 D25 2.12051 0.00082 0.00000 0.01275 0.01317 2.13368 D26 -2.06569 0.00123 0.00000 0.01941 0.01896 -2.04673 D27 0.00128 -0.00002 0.00000 0.00123 0.00118 0.00246 D28 -2.09827 -0.00034 0.00000 -0.00698 -0.00608 -2.10435 D29 -0.00129 0.00007 0.00000 -0.00032 -0.00029 -0.00158 D30 2.06568 -0.00118 0.00000 -0.01850 -0.01807 2.04761 D31 1.47795 -0.01008 0.00000 -0.10863 -0.10874 1.36921 D32 -1.45149 -0.00445 0.00000 -0.03646 -0.03636 -1.48786 D33 -0.30283 -0.00504 0.00000 -0.07596 -0.07608 -0.37890 D34 3.05091 0.00058 0.00000 -0.00378 -0.00370 3.04721 D35 -3.05367 -0.00387 0.00000 -0.07318 -0.07331 -3.12698 D36 0.30007 0.00176 0.00000 -0.00101 -0.00093 0.29914 D37 -1.46114 0.01125 0.00000 0.10219 0.10259 -1.35855 D38 0.30448 0.00278 0.00000 0.04589 0.04588 0.35036 D39 3.03355 0.00808 0.00000 0.07099 0.07115 3.10470 D40 1.46640 0.00566 0.00000 0.02991 0.03026 1.49667 D41 -3.05117 -0.00281 0.00000 -0.02639 -0.02644 -3.07761 D42 -0.32210 0.00249 0.00000 -0.00129 -0.00117 -0.32327 Item Value Threshold Converged? Maximum Force 0.011251 0.000450 NO RMS Force 0.004127 0.000300 NO Maximum Displacement 0.191598 0.001800 NO RMS Displacement 0.061485 0.001200 NO Predicted change in Energy=-1.078546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704723 1.286522 -2.362262 2 6 0 1.357995 0.548693 -1.408282 3 6 0 0.746151 -0.504839 -0.747002 4 6 0 -0.492558 0.749386 0.717806 5 6 0 -0.067920 1.992923 0.277298 6 6 0 -0.564906 2.572813 -0.860557 7 1 0 1.200285 2.080005 -2.886686 8 1 0 2.252000 0.957532 -0.972092 9 1 0 0.845936 2.381877 0.689695 10 1 0 -1.505457 2.246478 -1.263708 11 1 0 -0.248585 3.550677 -1.167547 12 1 0 -0.171526 0.890065 -2.840013 13 1 0 1.279550 -1.071402 -0.009694 14 1 0 -0.100018 -0.989487 -1.196048 15 1 0 -1.443608 0.372509 0.391998 16 1 0 -0.096266 0.325382 1.619013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371581 0.000000 3 C 2.412417 1.386208 0.000000 4 C 3.347957 2.825787 2.291973 0.000000 5 C 2.839588 2.638222 2.819702 1.385911 0.000000 6 C 2.349813 2.845104 3.347194 2.412747 1.370395 7 H 1.072482 2.134354 3.386134 4.198646 3.409798 8 H 2.105913 1.075479 2.111108 3.229810 2.831084 9 H 3.245641 2.832715 3.226017 2.111251 1.075402 10 H 2.648251 3.332076 3.592557 2.682097 2.122617 11 H 2.731765 3.413351 4.196852 3.385455 2.132326 12 H 1.073889 2.122693 2.677421 3.575042 3.308271 13 H 3.380060 2.141707 1.071975 2.642895 3.359781 14 H 2.681022 2.129986 1.073558 2.615455 3.326642 15 H 3.610637 3.334820 2.619561 1.073631 2.128713 16 H 4.173239 3.365896 2.645176 1.071915 2.140490 6 7 8 9 10 6 C 0.000000 7 H 2.732025 0.000000 8 H 3.249082 2.455955 0.000000 9 H 2.104808 3.606549 2.601405 0.000000 10 H 1.074086 3.159559 3.983077 3.059929 0.000000 11 H 1.072623 2.686548 3.607704 2.452228 1.813811 12 H 2.627667 1.816591 3.060581 3.964792 2.470620 13 H 4.172085 4.267872 2.447130 3.549972 4.509672 14 H 3.608138 3.737756 3.061540 3.977053 3.528641 15 H 2.679991 4.544831 3.982525 3.060751 2.501389 16 H 3.379177 5.006103 3.553560 2.445516 3.739854 11 12 13 14 15 11 H 0.000000 12 H 3.143555 0.000000 13 H 5.003942 3.736801 0.000000 14 H 4.542683 2.498089 1.821360 0.000000 15 H 3.736444 3.511688 3.108347 2.486394 0.000000 16 H 4.265049 4.495269 2.548835 3.107002 1.822942 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 -1.172559 -1.206355 -0.196409 2 6 0 -1.322474 -0.006488 0.450954 3 6 0 -1.147369 1.205930 -0.197855 4 6 0 1.144599 1.210170 -0.195857 5 6 0 1.315743 -0.002348 0.453188 6 6 0 1.177250 -1.202356 -0.193947 7 1 0 -1.340059 -2.136184 0.311114 8 1 0 -1.304092 -0.002215 1.526268 9 1 0 1.297310 0.001487 1.528425 10 1 0 1.250358 -1.247526 -1.264589 11 1 0 1.346476 -2.130105 0.317095 12 1 0 -1.220259 -1.247040 -1.268466 13 1 0 -1.276640 2.131184 0.327811 14 1 0 -1.241404 1.250958 -1.266339 15 1 0 1.244988 1.253857 -1.263891 16 1 0 1.272190 2.134271 0.332119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804057 3.5780268 2.3246806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6372186390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592967285 A.U. after 13 cycles Convg = 0.2537D-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 0.002086671 0.001253821 0.007506152 2 6 -0.002916500 -0.012114547 -0.013529999 3 6 -0.005210268 0.015681969 0.011108154 4 6 0.014918923 -0.004227649 -0.012821720 5 6 -0.018033228 0.003328231 0.005662960 6 6 0.006189768 -0.001808436 0.001772712 7 1 -0.000451923 0.001734282 0.002258302 8 1 0.002497623 -0.002382134 -0.003702987 9 1 -0.002448689 0.002633831 0.002267264 10 1 0.000611032 -0.001188680 -0.000355907 11 1 0.002623302 -0.001174982 -0.001110890 12 1 0.000103431 -0.000284159 0.000115608 13 1 0.000758425 -0.000699682 -0.000829359 14 1 0.000040100 -0.000568796 0.000284510 15 1 -0.000012544 -0.000675762 0.000569257 16 1 -0.000756125 0.000492692 0.000805942 ------------------------------------------------------------------- Cartesian Forces: Max 0.018033228 RMS 0.005921186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007819139 RMS 0.002872056 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 --- -0.18902 0.00519 0.01335 0.01446 0.01687 Eigenvalues --- 0.02941 0.03477 0.04700 0.05228 0.05578 Eigenvalues --- 0.05905 0.05976 0.06424 0.06819 0.07053 Eigenvalues --- 0.07875 0.07946 0.07953 0.08006 0.08807 Eigenvalues --- 0.08889 0.09224 0.14142 0.15045 0.15335 Eigenvalues --- 0.15774 0.18274 0.30785 0.34713 0.35350 Eigenvalues --- 0.36852 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37731 0.433021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.63208 -0.51232 -0.21012 -0.20605 0.18044 R13 D3 D4 D39 D42 1 0.17515 0.13301 0.13220 -0.13192 -0.12836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.18044 -0.00694 -0.18902 2 R2 -0.56215 -0.51232 0.00017 0.00519 3 R3 0.00001 -0.00051 -0.01726 0.01335 4 R4 0.00001 -0.00195 -0.00442 0.01446 5 R5 -0.05387 -0.21012 0.00033 0.01687 6 R6 0.00001 -0.00751 0.00246 0.02941 7 R7 0.56132 0.63208 0.00009 0.03477 8 R8 0.00000 -0.00117 0.00019 0.04700 9 R9 0.00001 0.00005 0.00032 0.05228 10 R10 -0.05321 -0.20605 -0.00065 0.05578 11 R11 0.00001 0.00026 -0.00204 0.05905 12 R12 0.00000 -0.00063 -0.00676 0.05976 13 R13 0.05329 0.17515 0.00002 0.06424 14 R14 0.00001 -0.00627 0.00106 0.06819 15 R15 0.00001 -0.00166 0.00008 0.07053 16 R16 0.00001 -0.00024 0.00006 0.07875 17 A1 0.10725 0.09282 -0.00027 0.07946 18 A2 -0.02961 -0.02408 -0.00044 0.07953 19 A3 -0.01149 -0.02216 0.00028 0.08006 20 A4 0.03444 0.00862 -0.00036 0.08807 21 A5 0.00315 0.01964 0.00076 0.08889 22 A6 -0.01133 0.00242 -0.00155 0.09224 23 A7 -0.01146 0.00995 -0.00094 0.14142 24 A8 0.00474 0.00646 0.00455 0.15045 25 A9 -0.01320 -0.01551 0.00062 0.15335 26 A10 -0.10459 -0.10900 0.00591 0.15774 27 A11 0.02812 0.02237 0.00006 0.18274 28 A12 0.01591 0.01708 0.00600 0.30785 29 A13 -0.03724 0.00785 0.00167 0.34713 30 A14 -0.00475 -0.01533 -0.00173 0.35350 31 A15 0.01268 0.00584 0.00120 0.36852 32 A16 -0.10542 -0.10748 0.00012 0.37230 33 A17 0.00607 -0.01983 0.00000 0.37230 34 A18 -0.02614 0.01274 0.00000 0.37230 35 A19 0.00721 0.01874 0.00000 0.37230 36 A20 0.01899 0.01962 0.00001 0.37230 37 A21 0.02279 0.00627 0.00002 0.37230 38 A22 -0.01143 0.01056 -0.00012 0.37230 39 A23 -0.01265 -0.01703 0.00007 0.37231 40 A24 0.00508 0.00804 -0.00022 0.37232 41 A25 0.10743 0.09831 0.00019 0.37731 42 A26 0.00338 0.01733 -0.01410 0.43302 43 A27 0.03427 0.01157 0.000001000.00000 44 A28 -0.01364 -0.02709 0.000001000.00000 45 A29 -0.02935 -0.02307 0.000001000.00000 46 A30 -0.01217 0.00169 0.000001000.00000 47 D1 0.05764 0.06848 0.000001000.00000 48 D2 0.13666 0.06766 0.000001000.00000 49 D3 0.16109 0.13301 0.000001000.00000 50 D4 0.24011 0.13220 0.000001000.00000 51 D5 -0.00761 -0.00559 0.000001000.00000 52 D6 0.07141 -0.00641 0.000001000.00000 53 D7 0.00009 -0.00301 0.000001000.00000 54 D8 -0.00163 0.00797 0.000001000.00000 55 D9 0.00485 0.00082 0.000001000.00000 56 D10 -0.00502 -0.00411 0.000001000.00000 57 D11 -0.00673 0.00687 0.000001000.00000 58 D12 -0.00025 -0.00029 0.000001000.00000 59 D13 0.00143 -0.01164 0.000001000.00000 60 D14 -0.00028 -0.00066 0.000001000.00000 61 D15 0.00620 -0.00782 0.000001000.00000 62 D16 0.05661 0.04372 0.000001000.00000 63 D17 0.16012 0.09779 0.000001000.00000 64 D18 -0.00761 -0.03525 0.000001000.00000 65 D19 -0.01894 0.04807 0.000001000.00000 66 D20 0.08457 0.10214 0.000001000.00000 67 D21 -0.08317 -0.03090 0.000001000.00000 68 D22 0.00004 -0.00090 0.000001000.00000 69 D23 -0.01042 -0.00504 0.000001000.00000 70 D24 0.00958 -0.00018 0.000001000.00000 71 D25 -0.00264 -0.00024 0.000001000.00000 72 D26 -0.01310 -0.00439 0.000001000.00000 73 D27 0.00691 0.00047 0.000001000.00000 74 D28 0.00344 0.00422 0.000001000.00000 75 D29 -0.00702 0.00008 0.000001000.00000 76 D30 0.01298 0.00494 0.000001000.00000 77 D31 -0.05682 -0.04819 0.000001000.00000 78 D32 0.01872 -0.05559 0.000001000.00000 79 D33 -0.00302 0.03451 0.000001000.00000 80 D34 0.07251 0.02711 0.000001000.00000 81 D35 -0.14971 -0.09597 0.000001000.00000 82 D36 -0.07418 -0.10337 0.000001000.00000 83 D37 -0.05836 -0.06032 0.000001000.00000 84 D38 0.00735 0.01376 0.000001000.00000 85 D39 -0.16141 -0.13192 0.000001000.00000 86 D40 -0.13717 -0.05676 0.000001000.00000 87 D41 -0.07146 0.01732 0.000001000.00000 88 D42 -0.24022 -0.12836 0.000001000.00000 RFO step: Lambda0=2.545263797D-04 Lambda=-1.35604207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.05684789 RMS(Int)= 0.00243897 Iteration 2 RMS(Cart)= 0.00361243 RMS(Int)= 0.00043358 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00043355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59191 -0.00620 0.00000 -0.00325 -0.00330 2.58861 R2 4.44050 0.00092 0.00000 -0.21488 -0.21499 4.22551 R3 2.02670 -0.00003 0.00000 -0.00041 -0.00041 2.02628 R4 2.02936 -0.00003 0.00000 -0.00019 -0.00019 2.02917 R5 2.61955 -0.00481 0.00000 -0.01569 -0.01568 2.60388 R6 2.03236 -0.00033 0.00000 0.00162 0.00162 2.03398 R7 4.33120 -0.00608 0.00000 -0.13109 -0.13098 4.20022 R8 2.02574 0.00018 0.00000 0.00054 0.00054 2.02628 R9 2.02873 0.00011 0.00000 0.00059 0.00059 2.02932 R10 2.61899 -0.00470 0.00000 -0.01459 -0.01456 2.60443 R11 2.02887 0.00008 0.00000 0.00053 0.00053 2.02940 R12 2.02563 0.00020 0.00000 0.00065 0.00065 2.02628 R13 2.58967 -0.00529 0.00000 0.00001 0.00002 2.58970 R14 2.03221 -0.00026 0.00000 0.00172 0.00172 2.03394 R15 2.02973 -0.00004 0.00000 -0.00045 -0.00045 2.02928 R16 2.02696 0.00002 0.00000 -0.00049 -0.00049 2.02648 A1 1.67832 0.00305 0.00000 0.06535 0.06490 1.74322 A2 2.11533 -0.00052 0.00000 -0.00629 -0.00734 2.10799 A3 2.09378 -0.00013 0.00000 -0.00581 -0.00514 2.08864 A4 1.72861 0.00104 0.00000 0.00706 0.00710 1.73571 A5 1.61634 -0.00470 0.00000 -0.04271 -0.04244 1.57390 A6 2.01821 0.00078 0.00000 0.00031 0.00010 2.01831 A7 2.12988 0.00173 0.00000 -0.01092 -0.01129 2.11859 A8 2.06408 -0.00160 0.00000 -0.00440 -0.00474 2.05934 A9 2.05143 -0.00086 0.00000 0.00264 0.00221 2.05363 A10 1.69867 0.00428 0.00000 0.04911 0.04880 1.74747 A11 2.10618 -0.00092 0.00000 -0.00322 -0.00439 2.10179 A12 2.08455 0.00003 0.00000 0.00113 0.00180 2.08636 A13 1.68964 0.00236 0.00000 0.02188 0.02170 1.71135 A14 1.65929 -0.00475 0.00000 -0.04854 -0.04837 1.61092 A15 2.02783 0.00009 0.00000 -0.00738 -0.00722 2.02061 A16 1.69338 0.00436 0.00000 0.05076 0.05047 1.74385 A17 1.66364 -0.00496 0.00000 -0.04853 -0.04835 1.61529 A18 1.69215 0.00234 0.00000 0.02125 0.02102 1.71317 A19 2.08280 0.00021 0.00000 0.00157 0.00219 2.08499 A20 2.10467 -0.00089 0.00000 -0.00333 -0.00446 2.10021 A21 2.03060 -0.00006 0.00000 -0.00809 -0.00795 2.02266 A22 2.13232 0.00169 0.00000 -0.01130 -0.01194 2.12039 A23 2.05218 -0.00089 0.00000 0.00219 0.00170 2.05389 A24 2.06411 -0.00160 0.00000 -0.00485 -0.00522 2.05888 A25 1.67403 0.00295 0.00000 0.06657 0.06621 1.74024 A26 1.63780 -0.00551 0.00000 -0.05760 -0.05737 1.58042 A27 1.72824 0.00114 0.00000 0.00724 0.00720 1.73544 A28 2.09516 -0.00015 0.00000 -0.00560 -0.00456 2.09060 A29 2.11351 -0.00046 0.00000 -0.00562 -0.00662 2.10689 A30 2.01285 0.00105 0.00000 0.00372 0.00347 2.01632 D1 1.35042 -0.00743 0.00000 -0.09904 -0.09912 1.25130 D2 -1.49196 -0.00446 0.00000 -0.05061 -0.05075 -1.54271 D3 -3.10911 -0.00432 0.00000 -0.04957 -0.04971 3.12437 D4 0.33169 -0.00135 0.00000 -0.00113 -0.00134 0.33036 D5 -0.33572 -0.00373 0.00000 -0.08690 -0.08680 -0.42251 D6 3.10508 -0.00076 0.00000 -0.03847 -0.03842 3.06666 D7 -0.00022 -0.00006 0.00000 -0.00029 -0.00046 -0.00068 D8 -2.10785 0.00056 0.00000 0.00534 0.00630 -2.10155 D9 2.14360 0.00047 0.00000 0.01255 0.01336 2.15696 D10 -2.14713 -0.00056 0.00000 -0.01238 -0.01338 -2.16051 D11 2.02843 0.00006 0.00000 -0.00675 -0.00662 2.02181 D12 -0.00330 -0.00003 0.00000 0.00046 0.00043 -0.00287 D13 2.10321 -0.00054 0.00000 -0.00505 -0.00603 2.09718 D14 -0.00442 0.00008 0.00000 0.00057 0.00073 -0.00369 D15 -2.03615 -0.00001 0.00000 0.00778 0.00778 -2.02837 D16 -1.36124 0.00679 0.00000 0.10817 0.10815 -1.25309 D17 3.13419 0.00149 0.00000 0.05172 0.05184 -3.09715 D18 0.38534 0.00379 0.00000 0.08086 0.08092 0.46626 D19 1.48321 0.00371 0.00000 0.05895 0.05880 1.54201 D20 -0.30455 -0.00159 0.00000 0.00249 0.00250 -0.30205 D21 -3.05340 0.00071 0.00000 0.03163 0.03158 -3.02182 D22 0.00030 -0.00008 0.00000 -0.00067 -0.00059 -0.00030 D23 2.10307 -0.00005 0.00000 0.00050 -0.00021 2.10286 D24 -2.13092 -0.00064 0.00000 -0.01319 -0.01416 -2.14508 D25 2.13368 0.00047 0.00000 0.01189 0.01294 2.14662 D26 -2.04673 0.00049 0.00000 0.01307 0.01333 -2.03340 D27 0.00246 -0.00010 0.00000 -0.00063 -0.00063 0.00183 D28 -2.10435 0.00009 0.00000 -0.00083 -0.00005 -2.10441 D29 -0.00158 0.00011 0.00000 0.00034 0.00033 -0.00125 D30 2.04761 -0.00048 0.00000 -0.01335 -0.01362 2.03399 D31 1.36921 -0.00711 0.00000 -0.11214 -0.11205 1.25716 D32 -1.48786 -0.00364 0.00000 -0.05537 -0.05518 -1.54304 D33 -0.37890 -0.00395 0.00000 -0.08587 -0.08591 -0.46481 D34 3.04721 -0.00048 0.00000 -0.02909 -0.02904 3.01817 D35 -3.12698 -0.00180 0.00000 -0.05562 -0.05570 3.10050 D36 0.29914 0.00167 0.00000 0.00115 0.00116 0.30030 D37 -1.35855 0.00782 0.00000 0.10373 0.10379 -1.25476 D38 0.35036 0.00311 0.00000 0.07514 0.07506 0.42541 D39 3.10470 0.00466 0.00000 0.05334 0.05341 -3.12508 D40 1.49667 0.00444 0.00000 0.04767 0.04783 1.54450 D41 -3.07761 -0.00027 0.00000 0.01908 0.01910 -3.05851 D42 -0.32327 0.00128 0.00000 -0.00272 -0.00255 -0.32581 Item Value Threshold Converged? Maximum Force 0.007819 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.145807 0.001800 NO RMS Displacement 0.057502 0.001200 NO Predicted change in Energy=-7.082391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677979 1.315309 -2.318349 2 6 0 1.362704 0.526615 -1.432032 3 6 0 0.732184 -0.476233 -0.728199 4 6 0 -0.468124 0.739525 0.693564 5 6 0 -0.095818 2.005613 0.296245 6 6 0 -0.528827 2.540212 -0.888965 7 1 0 1.175038 2.103222 -2.849265 8 1 0 2.299651 0.892815 -1.049250 9 1 0 0.775885 2.437913 0.756359 10 1 0 -1.438250 2.183061 -1.334546 11 1 0 -0.219296 3.520869 -1.193053 12 1 0 -0.224108 0.947647 -2.770106 13 1 0 1.273945 -1.057731 -0.008409 14 1 0 -0.144739 -0.940543 -1.138837 15 1 0 -1.394061 0.325947 0.340180 16 1 0 -0.088364 0.324893 1.606583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369833 0.000000 3 C 2.396067 1.377912 0.000000 4 C 3.273637 2.813436 2.222660 0.000000 5 C 2.812718 2.702159 2.809739 1.378207 0.000000 6 C 2.236046 2.815560 3.273367 2.398032 1.370408 7 H 1.072262 2.128252 3.368773 4.136580 3.393941 8 H 2.102125 1.076334 2.105782 3.274366 2.964278 9 H 3.274698 2.964198 3.270790 2.106187 1.076314 10 H 2.489836 3.255557 3.485726 2.671736 2.119692 11 H 2.633608 3.394907 4.135001 3.370032 2.128205 12 H 1.073788 2.117942 2.666704 3.478487 3.246269 13 H 3.364865 2.131838 1.072261 2.599557 3.369442 14 H 2.675254 2.123888 1.073872 2.506971 3.277452 15 H 3.512828 3.283406 2.511144 1.073912 2.123357 16 H 4.119866 3.373348 2.601213 1.072259 2.131164 6 7 8 9 10 6 C 0.000000 7 H 2.633797 0.000000 8 H 3.277177 2.443336 0.000000 9 H 2.102339 3.643057 2.823015 0.000000 10 H 1.073848 3.021592 3.964597 3.056014 0.000000 11 H 1.072365 2.587843 3.643136 2.442004 1.815379 12 H 2.483507 1.816378 3.055112 3.956871 2.249715 13 H 4.119534 4.251102 2.437223 3.612819 4.429150 14 H 3.510785 3.732544 3.056840 3.981618 3.386499 15 H 2.676266 4.464475 3.986899 3.056513 2.501106 16 H 3.365918 4.961172 3.616435 2.436116 3.731651 11 12 13 14 15 11 H 0.000000 12 H 3.018045 0.000000 13 H 4.959509 3.727288 0.000000 14 H 4.462365 2.496517 1.817764 0.000000 15 H 3.733417 3.380707 3.025613 2.313503 0.000000 16 H 4.250808 4.422856 2.525022 3.023548 1.818962 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 -1.118275 -1.196665 -0.189663 2 6 0 -1.352653 -0.002292 0.438814 3 6 0 -1.110409 1.199389 -0.190409 4 6 0 1.112251 1.199468 -0.190030 5 6 0 1.349506 -0.003035 0.440168 6 6 0 1.117770 -1.198558 -0.188355 7 1 0 -1.295391 -2.126153 0.314746 8 1 0 -1.413659 -0.000336 1.513416 9 1 0 1.409355 -0.001054 1.514816 10 1 0 1.128693 -1.248169 -1.261001 11 1 0 1.292448 -2.127022 0.318999 12 1 0 -1.121015 -1.242305 -1.262477 13 1 0 -1.260742 2.124781 0.329968 14 1 0 -1.153303 1.254004 -1.262034 15 1 0 1.160199 1.252739 -1.261548 16 1 0 1.264279 2.123673 0.331960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419154 3.6856961 2.3754117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4622448059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599415437 A.U. after 13 cycles Convg = 0.2784D-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 -0.002182712 0.006561485 0.001409236 2 6 0.000650630 -0.006848004 -0.005008458 3 6 -0.003906964 0.005627529 0.010210368 4 6 0.008974083 -0.006311523 -0.005093068 5 6 -0.007985826 0.001508295 0.004274866 6 6 0.004323497 0.000439118 -0.005171677 7 1 0.000012717 0.000762572 0.000187661 8 1 0.001492502 -0.002227567 -0.003004581 9 1 -0.002585745 0.001922010 0.001873715 10 1 -0.001040107 0.001306076 0.001605033 11 1 0.000634201 0.000162183 -0.000418138 12 1 0.001625366 -0.001218475 -0.001784700 13 1 0.000598823 -0.001286685 -0.000824702 14 1 0.000900818 -0.000902077 -0.000509255 15 1 -0.000366923 0.000279136 0.001166008 16 1 -0.001144360 0.000225930 0.001087692 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210368 RMS 0.003542461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004016878 RMS 0.001627294 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 --- -0.18872 0.00512 0.01363 0.01458 0.01662 Eigenvalues --- 0.02968 0.03641 0.04857 0.05042 0.05779 Eigenvalues --- 0.06003 0.06277 0.06440 0.06536 0.06678 Eigenvalues --- 0.07909 0.08041 0.08084 0.08135 0.08570 Eigenvalues --- 0.09303 0.09548 0.14887 0.14975 0.15076 Eigenvalues --- 0.15897 0.18668 0.30688 0.34718 0.35327 Eigenvalues --- 0.36840 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37234 Eigenvalues --- 0.37791 0.437751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.63805 -0.51151 -0.20829 -0.20437 0.18102 R13 D3 D39 D4 D42 1 0.17546 0.13191 -0.13091 0.13056 -0.12680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05355 0.18102 -0.00319 -0.18872 2 R2 -0.56144 -0.51151 0.00014 0.00512 3 R3 -0.00001 -0.00040 -0.00334 0.01363 4 R4 -0.00002 -0.00199 -0.00939 0.01458 5 R5 -0.05319 -0.20829 0.00062 0.01662 6 R6 -0.00003 -0.00761 0.00155 0.02968 7 R7 0.56373 0.63805 0.00003 0.03641 8 R8 -0.00001 -0.00109 0.00015 0.04857 9 R9 -0.00002 0.00000 -0.00054 0.05042 10 R10 -0.05269 -0.20437 -0.00019 0.05779 11 R11 -0.00002 0.00021 0.00009 0.06003 12 R12 -0.00001 -0.00055 -0.00050 0.06277 13 R13 0.05358 0.17546 -0.00123 0.06440 14 R14 -0.00003 -0.00638 0.00090 0.06536 15 R15 -0.00002 -0.00169 0.00009 0.06678 16 R16 -0.00001 -0.00013 0.00010 0.07909 17 A1 0.10717 0.08915 0.00012 0.08041 18 A2 -0.03477 -0.02661 -0.00033 0.08084 19 A3 -0.01251 -0.02304 0.00016 0.08135 20 A4 0.03503 0.01107 0.00014 0.08570 21 A5 0.00458 0.02152 -0.00067 0.09303 22 A6 -0.01123 0.00132 0.00033 0.09548 23 A7 -0.01221 0.01026 -0.00179 0.14887 24 A8 0.00397 0.00686 0.00033 0.14975 25 A9 -0.01452 -0.01574 -0.00033 0.15076 26 A10 -0.10515 -0.10765 0.00302 0.15897 27 A11 0.03276 0.02504 0.00011 0.18668 28 A12 0.01510 0.01657 0.00902 0.30688 29 A13 -0.03736 0.00616 0.00224 0.34718 30 A14 -0.00357 -0.01429 -0.00021 0.35327 31 A15 0.01279 0.00672 0.00039 0.36840 32 A16 -0.10598 -0.10629 0.00005 0.37230 33 A17 0.00749 -0.01859 0.00000 0.37230 34 A18 -0.02613 0.01124 0.00000 0.37230 35 A19 0.00632 0.01820 -0.00002 0.37230 36 A20 0.02332 0.02220 0.00001 0.37230 37 A21 0.02294 0.00729 0.00001 0.37230 38 A22 -0.01203 0.01095 0.00001 0.37231 39 A23 -0.01430 -0.01715 0.00003 0.37232 40 A24 0.00398 0.00847 0.00070 0.37234 41 A25 0.10725 0.09447 -0.00358 0.37791 42 A26 0.00465 0.01963 0.00216 0.43775 43 A27 0.03485 0.01402 0.000001000.00000 44 A28 -0.01321 -0.02700 0.000001000.00000 45 A29 -0.03436 -0.02552 0.000001000.00000 46 A30 -0.01142 0.00108 0.000001000.00000 47 D1 0.05945 0.06773 0.000001000.00000 48 D2 0.13620 0.06638 0.000001000.00000 49 D3 0.16210 0.13191 0.000001000.00000 50 D4 0.23885 0.13056 0.000001000.00000 51 D5 -0.00632 -0.00482 0.000001000.00000 52 D6 0.07044 -0.00617 0.000001000.00000 53 D7 -0.00007 -0.00354 0.000001000.00000 54 D8 0.00051 0.00949 0.000001000.00000 55 D9 0.00805 0.00339 0.000001000.00000 56 D10 -0.00826 -0.00701 0.000001000.00000 57 D11 -0.00767 0.00602 0.000001000.00000 58 D12 -0.00013 -0.00009 0.000001000.00000 59 D13 -0.00066 -0.01332 0.000001000.00000 60 D14 -0.00007 -0.00029 0.000001000.00000 61 D15 0.00747 -0.00639 0.000001000.00000 62 D16 0.05362 0.04027 0.000001000.00000 63 D17 0.15680 0.09509 0.000001000.00000 64 D18 -0.00965 -0.03674 0.000001000.00000 65 D19 -0.01937 0.04591 0.000001000.00000 66 D20 0.08381 0.10073 0.000001000.00000 67 D21 -0.08264 -0.03110 0.000001000.00000 68 D22 0.00006 -0.00061 0.000001000.00000 69 D23 -0.00812 -0.00261 0.000001000.00000 70 D24 0.01341 0.00277 0.000001000.00000 71 D25 -0.00670 -0.00296 0.000001000.00000 72 D26 -0.01488 -0.00497 0.000001000.00000 73 D27 0.00665 0.00042 0.000001000.00000 74 D28 0.00136 0.00203 0.000001000.00000 75 D29 -0.00682 0.00003 0.000001000.00000 76 D30 0.01471 0.00542 0.000001000.00000 77 D31 -0.05364 -0.04453 0.000001000.00000 78 D32 0.01933 -0.05343 0.000001000.00000 79 D33 -0.00074 0.03615 0.000001000.00000 80 D34 0.07222 0.02726 0.000001000.00000 81 D35 -0.14674 -0.09306 0.000001000.00000 82 D36 -0.07378 -0.10195 0.000001000.00000 83 D37 -0.06000 -0.05935 0.000001000.00000 84 D38 0.00613 0.01356 0.000001000.00000 85 D39 -0.16236 -0.13091 0.000001000.00000 86 D40 -0.13661 -0.05523 0.000001000.00000 87 D41 -0.07048 0.01767 0.000001000.00000 88 D42 -0.23897 -0.12680 0.000001000.00000 RFO step: Lambda0=5.376511925D-05 Lambda=-5.50859032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.05018421 RMS(Int)= 0.00269832 Iteration 2 RMS(Cart)= 0.00387664 RMS(Int)= 0.00067825 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00067823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58861 0.00402 0.00000 0.03025 0.03015 2.61876 R2 4.22551 0.00135 0.00000 -0.21765 -0.21789 4.00762 R3 2.02628 0.00047 0.00000 0.00208 0.00208 2.02836 R4 2.02917 -0.00020 0.00000 -0.00098 -0.00098 2.02819 R5 2.60388 0.00255 0.00000 0.01004 0.01007 2.61394 R6 2.03398 -0.00053 0.00000 0.00097 0.00097 2.03494 R7 4.20022 -0.00248 0.00000 -0.14186 -0.14162 4.05860 R8 2.02628 0.00045 0.00000 0.00237 0.00237 2.02865 R9 2.02932 -0.00015 0.00000 -0.00034 -0.00034 2.02899 R10 2.60443 0.00222 0.00000 0.00857 0.00865 2.61309 R11 2.02940 -0.00017 0.00000 -0.00048 -0.00048 2.02892 R12 2.02628 0.00043 0.00000 0.00233 0.00233 2.02861 R13 2.58970 0.00330 0.00000 0.02660 0.02660 2.61629 R14 2.03394 -0.00052 0.00000 0.00084 0.00084 2.03478 R15 2.02928 -0.00022 0.00000 -0.00123 -0.00123 2.02805 R16 2.02648 0.00045 0.00000 0.00180 0.00180 2.02828 A1 1.74322 0.00081 0.00000 0.06062 0.05910 1.80232 A2 2.10799 -0.00008 0.00000 -0.00706 -0.00904 2.09895 A3 2.08864 -0.00043 0.00000 -0.01326 -0.01445 2.07419 A4 1.73571 0.00127 0.00000 0.02131 0.02191 1.75762 A5 1.57390 -0.00075 0.00000 0.00287 0.00353 1.57742 A6 2.01831 -0.00004 0.00000 -0.01403 -0.01498 2.00332 A7 2.11859 0.00270 0.00000 0.00236 0.00161 2.12020 A8 2.05934 -0.00152 0.00000 -0.00807 -0.00797 2.05137 A9 2.05363 -0.00146 0.00000 -0.00505 -0.00507 2.04856 A10 1.74747 0.00162 0.00000 0.04641 0.04518 1.79265 A11 2.10179 -0.00040 0.00000 -0.00209 -0.00387 2.09792 A12 2.08636 -0.00025 0.00000 -0.00638 -0.00623 2.08013 A13 1.71135 0.00195 0.00000 0.03563 0.03566 1.74701 A14 1.61092 -0.00160 0.00000 -0.02807 -0.02750 1.58342 A15 2.02061 -0.00018 0.00000 -0.01475 -0.01480 2.00582 A16 1.74385 0.00196 0.00000 0.05038 0.04920 1.79305 A17 1.61529 -0.00185 0.00000 -0.03050 -0.02992 1.58537 A18 1.71317 0.00174 0.00000 0.03388 0.03378 1.74695 A19 2.08499 -0.00016 0.00000 -0.00583 -0.00568 2.07931 A20 2.10021 -0.00037 0.00000 -0.00172 -0.00353 2.09669 A21 2.02266 -0.00028 0.00000 -0.01576 -0.01578 2.00688 A22 2.12039 0.00269 0.00000 0.00051 -0.00033 2.12005 A23 2.05389 -0.00149 0.00000 -0.00500 -0.00511 2.04877 A24 2.05888 -0.00151 0.00000 -0.00830 -0.00828 2.05061 A25 1.74024 0.00112 0.00000 0.06385 0.06244 1.80268 A26 1.58042 -0.00114 0.00000 -0.00877 -0.00809 1.57233 A27 1.73544 0.00123 0.00000 0.02184 0.02231 1.75775 A28 2.09060 -0.00049 0.00000 -0.01355 -0.01431 2.07629 A29 2.10689 -0.00014 0.00000 -0.00692 -0.00893 2.09796 A30 2.01632 0.00012 0.00000 -0.01119 -0.01190 2.00442 D1 1.25130 -0.00382 0.00000 -0.10256 -0.10320 1.14810 D2 -1.54271 -0.00261 0.00000 -0.06649 -0.06687 -1.60959 D3 3.12437 -0.00175 0.00000 -0.03803 -0.03883 3.08554 D4 0.33036 -0.00054 0.00000 -0.00196 -0.00250 0.32785 D5 -0.42251 -0.00331 0.00000 -0.13863 -0.13822 -0.56074 D6 3.06666 -0.00211 0.00000 -0.10256 -0.10190 2.96476 D7 -0.00068 -0.00002 0.00000 0.00129 0.00111 0.00043 D8 -2.10155 0.00058 0.00000 0.00980 0.00998 -2.09157 D9 2.15696 0.00057 0.00000 0.02085 0.02169 2.17865 D10 -2.16051 -0.00060 0.00000 -0.01722 -0.01817 -2.17868 D11 2.02181 0.00001 0.00000 -0.00872 -0.00930 2.01251 D12 -0.00287 -0.00001 0.00000 0.00233 0.00241 -0.00046 D13 2.09718 -0.00053 0.00000 -0.00530 -0.00559 2.09159 D14 -0.00369 0.00008 0.00000 0.00321 0.00329 -0.00041 D15 -2.02837 0.00007 0.00000 0.01426 0.01500 -2.01337 D16 -1.25309 0.00346 0.00000 0.10972 0.10995 -1.14314 D17 -3.09715 0.00017 0.00000 0.03666 0.03712 -3.06003 D18 0.46626 0.00247 0.00000 0.10276 0.10266 0.56892 D19 1.54201 0.00224 0.00000 0.07318 0.07312 1.61513 D20 -0.30205 -0.00105 0.00000 0.00013 0.00029 -0.30175 D21 -3.02182 0.00125 0.00000 0.06622 0.06583 -2.95599 D22 -0.00030 -0.00001 0.00000 0.00003 0.00012 -0.00017 D23 2.10286 -0.00030 0.00000 -0.00515 -0.00574 2.09712 D24 -2.14508 -0.00071 0.00000 -0.02264 -0.02384 -2.16893 D25 2.14662 0.00061 0.00000 0.02190 0.02317 2.16980 D26 -2.03340 0.00033 0.00000 0.01672 0.01731 -2.01610 D27 0.00183 -0.00008 0.00000 -0.00077 -0.00079 0.00104 D28 -2.10441 0.00037 0.00000 0.00601 0.00668 -2.09772 D29 -0.00125 0.00009 0.00000 0.00083 0.00082 -0.00043 D30 2.03399 -0.00032 0.00000 -0.01666 -0.01728 2.01671 D31 1.25716 -0.00351 0.00000 -0.11279 -0.11294 1.14423 D32 -1.54304 -0.00216 0.00000 -0.06893 -0.06884 -1.61188 D33 -0.46481 -0.00246 0.00000 -0.10545 -0.10532 -0.57013 D34 3.01817 -0.00111 0.00000 -0.06159 -0.06122 2.95695 D35 3.10050 -0.00025 0.00000 -0.03936 -0.03973 3.06077 D36 0.30030 0.00110 0.00000 0.00450 0.00437 0.30467 D37 -1.25476 0.00400 0.00000 0.10505 0.10564 -1.14912 D38 0.42541 0.00321 0.00000 0.12951 0.12914 0.55456 D39 -3.12508 0.00179 0.00000 0.03787 0.03857 -3.08650 D40 1.54450 0.00266 0.00000 0.06170 0.06209 1.60660 D41 -3.05851 0.00187 0.00000 0.08616 0.08559 -2.97291 D42 -0.32581 0.00045 0.00000 -0.00548 -0.00497 -0.33079 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.161184 0.001800 NO RMS Displacement 0.050501 0.001200 NO Predicted change in Energy=-3.404408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651615 1.357824 -2.285284 2 6 0 1.359120 0.503093 -1.455057 3 6 0 0.719226 -0.458943 -0.694549 4 6 0 -0.439050 0.717755 0.678937 5 6 0 -0.127708 2.013077 0.308389 6 6 0 -0.492037 2.518548 -0.927958 7 1 0 1.162193 2.130727 -2.827535 8 1 0 2.337761 0.817655 -1.134263 9 1 0 0.690590 2.491302 0.819370 10 1 0 -1.396312 2.167388 -1.387010 11 1 0 -0.196214 3.509684 -1.214584 12 1 0 -0.247988 1.001518 -2.749686 13 1 0 1.278022 -1.060070 -0.002577 14 1 0 -0.173505 -0.918524 -1.074855 15 1 0 -1.347508 0.274533 0.317007 16 1 0 -0.082408 0.323566 1.611574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385786 0.000000 3 C 2.415709 1.383238 0.000000 4 C 3.222707 2.798825 2.147716 0.000000 5 C 2.786366 2.756892 2.798940 1.382786 0.000000 6 C 2.120744 2.786875 3.222901 2.414078 1.384481 7 H 1.073362 2.138146 3.384116 4.105583 3.392890 8 H 2.111805 1.076846 2.107773 3.317884 3.096582 9 H 3.305323 3.094014 3.316129 2.107433 1.076760 10 H 2.378296 3.219769 3.442763 2.699245 2.123098 11 H 2.548669 3.393594 4.105906 3.382197 2.136345 12 H 1.073270 2.123037 2.700377 3.445646 3.223281 13 H 3.383688 2.135358 1.073514 2.563876 3.393672 14 H 2.706976 2.124732 1.073693 2.413237 3.241875 15 H 3.455709 3.243190 2.415082 1.073656 2.123799 16 H 4.098046 3.393296 2.563815 1.073495 2.134196 6 7 8 9 10 6 C 0.000000 7 H 2.548583 0.000000 8 H 3.308075 2.444031 0.000000 9 H 2.110095 3.694907 3.054660 0.000000 10 H 1.073198 2.936393 3.978563 3.054208 0.000000 11 H 1.073321 2.519604 3.697905 2.441411 1.808791 12 H 2.383198 1.808254 3.054422 3.979766 2.129503 13 H 4.098286 4.263214 2.435080 3.692278 4.414204 14 H 3.454925 3.762168 3.053573 3.995205 3.333999 15 H 2.705064 4.430824 3.997796 3.052913 2.547343 16 H 3.381562 4.951823 3.693368 2.433966 3.757330 11 12 13 14 15 11 H 0.000000 12 H 2.941107 0.000000 13 H 4.952271 3.758385 0.000000 14 H 4.430470 2.548954 1.810179 0.000000 15 H 3.759980 3.337972 2.962550 2.176912 0.000000 16 H 4.260454 4.416744 2.524025 2.961080 1.810743 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 -1.059988 -1.208065 -0.179937 2 6 0 -1.378561 -0.000268 0.420180 3 6 0 -1.073854 1.207604 -0.181109 4 6 0 1.073863 1.206996 -0.181113 5 6 0 1.378330 -0.000440 0.420133 6 6 0 1.060756 -1.207046 -0.179899 7 1 0 -1.258921 -2.133029 0.326988 8 1 0 -1.528852 0.001448 1.486485 9 1 0 1.525808 0.000650 1.486744 10 1 0 1.062453 -1.271055 -1.251185 11 1 0 1.260682 -2.131527 0.327427 12 1 0 -1.067051 -1.271647 -1.251299 13 1 0 -1.261778 2.130177 0.334619 14 1 0 -1.087388 1.277226 -1.252457 15 1 0 1.089525 1.276144 -1.252425 16 1 0 1.262247 2.128919 0.335571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189285 3.7981948 2.3965747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1396166691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602343113 A.U. after 13 cycles Convg = 0.3016D-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 -0.000490528 0.000371951 0.004252786 2 6 -0.002444670 -0.003944026 -0.000304181 3 6 0.002475183 0.004051992 -0.002612267 4 6 0.001617248 0.004717964 -0.001187775 5 6 -0.003212303 -0.003016176 0.001553645 6 6 0.002878792 -0.002812652 -0.001173279 7 1 0.001061768 -0.000543377 -0.000099521 8 1 0.000099362 -0.000781700 -0.001295254 9 1 -0.001394773 0.000749028 0.000588049 10 1 -0.002455740 0.002000525 0.002304292 11 1 -0.000018688 0.000481084 0.000904477 12 1 0.001486722 -0.001969785 -0.002375696 13 1 0.000775782 -0.000115037 -0.000763589 14 1 0.000714160 -0.000679098 -0.001034999 15 1 -0.000764467 0.000721801 0.000789995 16 1 -0.000327848 0.000767505 0.000453317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717964 RMS 0.001913392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005546920 RMS 0.001242725 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18890 0.00511 0.01277 0.01444 0.01656 Eigenvalues --- 0.03006 0.03781 0.04777 0.04938 0.06044 Eigenvalues --- 0.06153 0.06200 0.06334 0.06390 0.06840 Eigenvalues --- 0.07762 0.08103 0.08190 0.08285 0.08619 Eigenvalues --- 0.09735 0.09993 0.14775 0.14879 0.15754 Eigenvalues --- 0.16104 0.19151 0.30280 0.34718 0.35304 Eigenvalues --- 0.36892 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37233 0.37234 Eigenvalues --- 0.37770 0.439821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.63371 -0.52707 -0.20706 -0.20325 0.18068 R13 D4 D3 D39 D42 1 0.17508 0.12715 0.12642 -0.12543 -0.12405 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.18068 0.00281 -0.18890 2 R2 -0.56273 -0.52707 0.00009 0.00511 3 R3 -0.00002 -0.00030 -0.00048 0.01277 4 R4 -0.00001 -0.00197 0.00269 0.01444 5 R5 -0.05264 -0.20706 0.00018 0.01656 6 R6 -0.00003 -0.00756 -0.00015 0.03006 7 R7 0.56608 0.63371 0.00003 0.03781 8 R8 -0.00002 -0.00100 -0.00124 0.04777 9 R9 -0.00002 0.00000 -0.00001 0.04938 10 R10 -0.05234 -0.20325 0.00039 0.06044 11 R11 -0.00002 0.00020 0.00026 0.06153 12 R12 -0.00002 -0.00046 -0.00016 0.06200 13 R13 0.05304 0.17508 -0.00005 0.06334 14 R14 -0.00003 -0.00633 0.00018 0.06390 15 R15 -0.00001 -0.00170 0.00450 0.06840 16 R16 -0.00002 -0.00005 0.00008 0.07762 17 A1 0.10755 0.08959 0.00244 0.08103 18 A2 -0.04210 -0.03183 0.00077 0.08190 19 A3 -0.01758 -0.02798 -0.00008 0.08285 20 A4 0.03645 0.01507 0.00007 0.08619 21 A5 0.00478 0.02267 0.00057 0.09735 22 A6 -0.01403 -0.00285 0.00221 0.09993 23 A7 -0.01273 0.00943 0.00090 0.14775 24 A8 0.00398 0.00749 0.00001 0.14879 25 A9 -0.01632 -0.01596 -0.00065 0.15754 26 A10 -0.10418 -0.10237 0.00348 0.16104 27 A11 0.03931 0.02854 0.00000 0.19151 28 A12 0.01655 0.01747 0.00013 0.30280 29 A13 -0.03896 0.00573 0.00207 0.34718 30 A14 -0.00341 -0.01514 -0.00199 0.35304 31 A15 0.01428 0.00772 0.00098 0.36892 32 A16 -0.10506 -0.10109 0.00012 0.37230 33 A17 0.00817 -0.01925 0.00000 0.37230 34 A18 -0.02725 0.01107 0.00001 0.37230 35 A19 0.00730 0.01900 0.00000 0.37230 36 A20 0.02931 0.02551 0.00002 0.37230 37 A21 0.02402 0.00830 0.00008 0.37230 38 A22 -0.01237 0.00997 0.00006 0.37231 39 A23 -0.01649 -0.01732 0.00066 0.37233 40 A24 0.00368 0.00914 -0.00005 0.37234 41 A25 0.10753 0.09491 0.00037 0.37770 42 A26 0.00485 0.02067 -0.00796 0.43982 43 A27 0.03630 0.01812 0.000001000.00000 44 A28 -0.01724 -0.03155 0.000001000.00000 45 A29 -0.04187 -0.03106 0.000001000.00000 46 A30 -0.01379 -0.00276 0.000001000.00000 47 D1 0.05771 0.05862 0.000001000.00000 48 D2 0.13423 0.05935 0.000001000.00000 49 D3 0.16023 0.12642 0.000001000.00000 50 D4 0.23676 0.12715 0.000001000.00000 51 D5 -0.00574 -0.01217 0.000001000.00000 52 D6 0.07078 -0.01143 0.000001000.00000 53 D7 -0.00016 -0.00388 0.000001000.00000 54 D8 0.00162 0.01014 0.000001000.00000 55 D9 0.01139 0.00697 0.000001000.00000 56 D10 -0.01152 -0.01052 0.000001000.00000 57 D11 -0.00975 0.00351 0.000001000.00000 58 D12 0.00002 0.00034 0.000001000.00000 59 D13 -0.00173 -0.01388 0.000001000.00000 60 D14 0.00005 0.00015 0.000001000.00000 61 D15 0.00982 -0.00303 0.000001000.00000 62 D16 0.05059 0.04260 0.000001000.00000 63 D17 0.15421 0.09432 0.000001000.00000 64 D18 -0.01048 -0.03102 0.000001000.00000 65 D19 -0.02156 0.04677 0.000001000.00000 66 D20 0.08206 0.09849 0.000001000.00000 67 D21 -0.08263 -0.02684 0.000001000.00000 68 D22 0.00004 -0.00038 0.000001000.00000 69 D23 -0.00577 -0.00087 0.000001000.00000 70 D24 0.01766 0.00478 0.000001000.00000 71 D25 -0.01102 -0.00486 0.000001000.00000 72 D26 -0.01682 -0.00535 0.000001000.00000 73 D27 0.00660 0.00031 0.000001000.00000 74 D28 -0.00099 0.00051 0.000001000.00000 75 D29 -0.00680 0.00002 0.000001000.00000 76 D30 0.01662 0.00568 0.000001000.00000 77 D31 -0.05041 -0.04701 0.000001000.00000 78 D32 0.02169 -0.05396 0.000001000.00000 79 D33 0.00025 0.03018 0.000001000.00000 80 D34 0.07235 0.02323 0.000001000.00000 81 D35 -0.14441 -0.09241 0.000001000.00000 82 D36 -0.07231 -0.09937 0.000001000.00000 83 D37 -0.05809 -0.04976 0.000001000.00000 84 D38 0.00571 0.02087 0.000001000.00000 85 D39 -0.16036 -0.12543 0.000001000.00000 86 D40 -0.13452 -0.04838 0.000001000.00000 87 D41 -0.07071 0.02226 0.000001000.00000 88 D42 -0.23679 -0.12405 0.000001000.00000 RFO step: Lambda0=4.191924973D-05 Lambda=-1.19657984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01670623 RMS(Int)= 0.00037544 Iteration 2 RMS(Cart)= 0.00032327 RMS(Int)= 0.00021136 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61876 -0.00270 0.00000 -0.00944 -0.00945 2.60930 R2 4.00762 0.00260 0.00000 -0.01557 -0.01559 3.99204 R3 2.02836 0.00016 0.00000 0.00073 0.00073 2.02909 R4 2.02819 0.00044 0.00000 0.00156 0.00156 2.02974 R5 2.61394 -0.00555 0.00000 -0.00878 -0.00878 2.60516 R6 2.03494 -0.00052 0.00000 0.00021 0.00021 2.03515 R7 4.05860 0.00406 0.00000 -0.02987 -0.02986 4.02874 R8 2.02865 -0.00002 0.00000 0.00017 0.00017 2.02881 R9 2.02899 0.00006 0.00000 0.00032 0.00032 2.02931 R10 2.61309 -0.00511 0.00000 -0.00722 -0.00721 2.60587 R11 2.02892 0.00008 0.00000 0.00035 0.00035 2.02927 R12 2.02861 0.00000 0.00000 0.00023 0.00023 2.02884 R13 2.61629 -0.00159 0.00000 -0.00557 -0.00557 2.61072 R14 2.03478 -0.00045 0.00000 0.00028 0.00028 2.03506 R15 2.02805 0.00043 0.00000 0.00150 0.00150 2.02955 R16 2.02828 0.00020 0.00000 0.00078 0.00078 2.02906 A1 1.80232 0.00050 0.00000 0.01078 0.01081 1.81313 A2 2.09895 -0.00080 0.00000 -0.01520 -0.01556 2.08339 A3 2.07419 -0.00062 0.00000 -0.00665 -0.00747 2.06672 A4 1.75762 0.00064 0.00000 0.00894 0.00907 1.76669 A5 1.57742 0.00160 0.00000 0.04107 0.04107 1.61849 A6 2.00332 0.00014 0.00000 -0.00666 -0.00744 1.99589 A7 2.12020 -0.00038 0.00000 -0.00918 -0.00918 2.11102 A8 2.05137 0.00004 0.00000 0.00273 0.00274 2.05410 A9 2.04856 0.00027 0.00000 0.00596 0.00597 2.05453 A10 1.79265 0.00046 0.00000 0.01322 0.01327 1.80592 A11 2.09792 -0.00061 0.00000 -0.00957 -0.00986 2.08806 A12 2.08013 -0.00031 0.00000 -0.00535 -0.00566 2.07447 A13 1.74701 0.00063 0.00000 0.01272 0.01279 1.75980 A14 1.58342 0.00049 0.00000 0.01447 0.01449 1.59790 A15 2.00582 0.00020 0.00000 -0.00387 -0.00419 2.00163 A16 1.79305 0.00014 0.00000 0.01278 0.01283 1.80589 A17 1.58537 0.00048 0.00000 0.01319 0.01321 1.59858 A18 1.74695 0.00075 0.00000 0.01268 0.01272 1.75967 A19 2.07931 -0.00022 0.00000 -0.00533 -0.00561 2.07370 A20 2.09669 -0.00049 0.00000 -0.00787 -0.00814 2.08855 A21 2.00688 0.00009 0.00000 -0.00496 -0.00525 2.00163 A22 2.12005 -0.00038 0.00000 -0.01007 -0.01008 2.10997 A23 2.04877 0.00018 0.00000 0.00628 0.00628 2.05506 A24 2.05061 0.00012 0.00000 0.00304 0.00304 2.05365 A25 1.80268 0.00013 0.00000 0.00960 0.00965 1.81232 A26 1.57233 0.00202 0.00000 0.04328 0.04329 1.61563 A27 1.75775 0.00071 0.00000 0.00821 0.00832 1.76606 A28 2.07629 -0.00074 0.00000 -0.00791 -0.00873 2.06756 A29 2.09796 -0.00063 0.00000 -0.01326 -0.01362 2.08434 A30 2.00442 0.00004 0.00000 -0.00725 -0.00804 1.99637 D1 1.14810 -0.00042 0.00000 -0.02074 -0.02075 1.12735 D2 -1.60959 -0.00026 0.00000 -0.02076 -0.02077 -1.63036 D3 3.08554 0.00036 0.00000 -0.00908 -0.00926 3.07628 D4 0.32785 0.00051 0.00000 -0.00910 -0.00928 0.31858 D5 -0.56074 -0.00242 0.00000 -0.07364 -0.07344 -0.63418 D6 2.96476 -0.00226 0.00000 -0.07366 -0.07346 2.89130 D7 0.00043 -0.00003 0.00000 0.00266 0.00266 0.00309 D8 -2.09157 0.00016 0.00000 -0.00229 -0.00248 -2.09405 D9 2.17865 -0.00037 0.00000 -0.00472 -0.00496 2.17369 D10 -2.17868 0.00038 0.00000 0.01139 0.01163 -2.16705 D11 2.01251 0.00058 0.00000 0.00644 0.00648 2.01899 D12 -0.00046 0.00005 0.00000 0.00401 0.00401 0.00355 D13 2.09159 -0.00016 0.00000 0.00861 0.00881 2.10041 D14 -0.00041 0.00004 0.00000 0.00367 0.00367 0.00327 D15 -2.01337 -0.00050 0.00000 0.00124 0.00119 -2.01218 D16 -1.14314 0.00040 0.00000 0.01702 0.01703 -1.12611 D17 -3.06003 -0.00044 0.00000 -0.00372 -0.00361 -3.06364 D18 0.56892 0.00116 0.00000 0.04042 0.04035 0.60927 D19 1.61513 0.00019 0.00000 0.01637 0.01637 1.63150 D20 -0.30175 -0.00064 0.00000 -0.00437 -0.00428 -0.30603 D21 -2.95599 0.00096 0.00000 0.03977 0.03969 -2.91631 D22 -0.00017 -0.00001 0.00000 0.00177 0.00178 0.00161 D23 2.09712 -0.00008 0.00000 0.00170 0.00172 2.09884 D24 -2.16893 0.00018 0.00000 0.00062 0.00061 -2.16832 D25 2.16980 -0.00025 0.00000 0.00125 0.00127 2.17107 D26 -2.01610 -0.00032 0.00000 0.00118 0.00121 -2.01489 D27 0.00104 -0.00006 0.00000 0.00010 0.00010 0.00114 D28 -2.09772 0.00012 0.00000 0.00150 0.00149 -2.09623 D29 -0.00043 0.00004 0.00000 0.00143 0.00143 0.00100 D30 2.01671 0.00030 0.00000 0.00035 0.00032 2.01703 D31 1.14423 -0.00048 0.00000 -0.01920 -0.01920 1.12502 D32 -1.61188 -0.00028 0.00000 -0.01783 -0.01783 -1.62970 D33 -0.57013 -0.00107 0.00000 -0.04081 -0.04074 -0.61088 D34 2.95695 -0.00087 0.00000 -0.03944 -0.03937 2.91758 D35 3.06077 0.00032 0.00000 0.00192 0.00183 3.06260 D36 0.30467 0.00052 0.00000 0.00329 0.00321 0.30787 D37 -1.14912 0.00044 0.00000 0.01833 0.01835 -1.13077 D38 0.55456 0.00268 0.00000 0.07280 0.07260 0.62716 D39 -3.08650 -0.00025 0.00000 0.00752 0.00769 -3.07881 D40 1.60660 0.00025 0.00000 0.01763 0.01766 1.62426 D41 -2.97291 0.00249 0.00000 0.07211 0.07191 -2.90100 D42 -0.33079 -0.00044 0.00000 0.00683 0.00700 -0.32379 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.053269 0.001800 NO RMS Displacement 0.016747 0.001200 NO Predicted change in Energy=-5.952037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649796 1.354270 -2.277597 2 6 0 1.360632 0.496800 -1.461493 3 6 0 0.715397 -0.448858 -0.693430 4 6 0 -0.432521 0.719033 0.671629 5 6 0 -0.134684 2.016905 0.313330 6 6 0 -0.491461 2.510033 -0.926899 7 1 0 1.172355 2.120534 -2.818624 8 1 0 2.349064 0.798592 -1.158582 9 1 0 0.668476 2.509311 0.835057 10 1 0 -1.419861 2.186027 -1.358821 11 1 0 -0.197110 3.504864 -1.203611 12 1 0 -0.224800 0.978631 -2.775244 13 1 0 1.281471 -1.056228 -0.012782 14 1 0 -0.169361 -0.916799 -1.082554 15 1 0 -1.348890 0.282619 0.320993 16 1 0 -0.082708 0.333400 1.610547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380785 0.000000 3 C 2.401074 1.378593 0.000000 4 C 3.205132 2.795532 2.131917 0.000000 5 C 2.787005 2.774290 2.795745 1.378969 0.000000 6 C 2.112496 2.787318 3.204067 2.401343 1.381533 7 H 1.073750 2.124562 3.365566 4.089218 3.395324 8 H 2.109143 1.076955 2.107455 3.330649 3.133659 9 H 3.320102 3.131041 3.330050 2.108079 1.076907 10 H 2.412353 3.255022 3.456109 2.692516 2.115744 11 H 2.548676 3.397280 4.089605 3.366423 2.125802 12 H 1.074093 2.114638 2.693630 3.462871 3.259667 13 H 3.367328 2.125306 1.073602 2.560809 3.399410 14 H 2.693863 2.117247 1.073863 2.412957 3.249048 15 H 3.449036 3.250329 2.413585 1.073841 2.117098 16 H 4.086123 3.398141 2.560705 1.073615 2.125949 6 7 8 9 10 6 C 0.000000 7 H 2.549238 0.000000 8 H 3.324348 2.426502 0.000000 9 H 2.109489 3.708696 3.118578 0.000000 10 H 1.073994 2.975718 4.021178 3.046106 0.000000 11 H 1.073733 2.529836 3.716038 2.428278 1.805143 12 H 2.415094 1.804956 3.044797 4.021840 2.211839 13 H 4.086210 4.239867 2.427544 3.715866 4.429586 14 H 3.445454 3.746937 3.048083 4.014652 3.356726 15 H 2.693287 4.426263 4.016246 3.048308 2.539641 16 H 3.368003 4.938278 3.714566 2.429043 3.746646 11 12 13 14 15 11 H 0.000000 12 H 2.975341 0.000000 13 H 4.940429 3.747092 0.000000 14 H 4.423408 2.541836 1.807972 0.000000 15 H 3.746182 3.366704 2.970306 2.190853 0.000000 16 H 4.241552 4.435277 2.535202 2.970404 1.807967 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 -1.058288 -1.198961 -0.178286 2 6 0 -1.387037 0.002701 0.417113 3 6 0 -1.063552 1.202106 -0.180636 4 6 0 1.068362 1.199003 -0.178602 5 6 0 1.387248 -0.002636 0.417999 6 6 0 1.054203 -1.202298 -0.180773 7 1 0 -1.268135 -2.117037 0.337505 8 1 0 -1.560987 0.003582 1.479927 9 1 0 1.557580 -0.004838 1.481347 10 1 0 1.100965 -1.270262 -1.251594 11 1 0 1.261686 -2.122956 0.331322 12 1 0 -1.110872 -1.270262 -1.248719 13 1 0 -1.264411 2.122827 0.333708 14 1 0 -1.091536 1.271499 -1.251889 15 1 0 1.099315 1.269378 -1.249687 16 1 0 1.270785 2.118583 0.337194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5644867 3.7891239 2.4032092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4928601730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602707632 A.U. after 12 cycles Convg = 0.3255D-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 -0.001236761 0.003811210 -0.003009522 2 6 0.000980716 -0.002327481 0.002736216 3 6 0.003060121 -0.002782558 -0.001054127 4 6 -0.000970328 0.001768262 0.003763882 5 6 0.000620464 -0.002367883 0.002014578 6 6 0.000067258 0.002407748 -0.003664337 7 1 0.000081953 0.000400397 -0.000317709 8 1 -0.000532784 -0.000169344 -0.000004466 9 1 -0.000465449 -0.000285165 -0.000109173 10 1 -0.000184808 -0.000465798 -0.000678454 11 1 0.000096003 0.000403701 -0.000247279 12 1 -0.001030267 0.000439053 0.000304572 13 1 0.000045784 -0.000385729 0.000220697 14 1 -0.000508379 0.000177044 0.000156255 15 1 0.000012620 -0.000390093 -0.000443754 16 1 -0.000036144 -0.000233365 0.000332621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811210 RMS 0.001506392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005481680 RMS 0.000998943 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 --- -0.18653 0.00504 0.01186 0.01266 0.01651 Eigenvalues --- 0.03023 0.03894 0.04656 0.05060 0.06051 Eigenvalues --- 0.06133 0.06253 0.06418 0.06462 0.07129 Eigenvalues --- 0.07765 0.08110 0.08222 0.08253 0.08559 Eigenvalues --- 0.09876 0.10196 0.14765 0.14852 0.15930 Eigenvalues --- 0.16267 0.19167 0.30663 0.34745 0.35311 Eigenvalues --- 0.36883 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37234 0.37247 Eigenvalues --- 0.37863 0.447541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61801 -0.54295 -0.20866 -0.20434 0.17672 R13 D4 D39 D3 D42 1 0.17234 0.12127 -0.12056 0.12049 -0.11968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 0.17672 0.00380 -0.18653 2 R2 -0.56568 -0.54295 0.00000 0.00504 3 R3 0.00001 -0.00030 0.00021 0.01186 4 R4 0.00001 -0.00186 -0.00002 0.01266 5 R5 -0.05311 -0.20866 -0.00006 0.01651 6 R6 0.00002 -0.00699 -0.00004 0.03023 7 R7 0.56312 0.61801 -0.00003 0.03894 8 R8 0.00001 -0.00106 -0.00046 0.04656 9 R9 0.00001 -0.00005 -0.00003 0.05060 10 R10 -0.05281 -0.20434 -0.00018 0.06051 11 R11 0.00001 0.00016 0.00001 0.06133 12 R12 0.00001 -0.00051 -0.00011 0.06253 13 R13 0.05243 0.17234 -0.00005 0.06418 14 R14 0.00002 -0.00576 0.00057 0.06462 15 R15 0.00001 -0.00162 0.00089 0.07129 16 R16 0.00001 -0.00004 0.00010 0.07765 17 A1 0.10971 0.09526 0.00039 0.08110 18 A2 -0.04466 -0.04116 0.00076 0.08222 19 A3 -0.02217 -0.03505 -0.00026 0.08253 20 A4 0.03724 0.01984 -0.00005 0.08559 21 A5 0.00376 0.04099 -0.00037 0.09876 22 A6 -0.01722 -0.00960 -0.00063 0.10196 23 A7 -0.01310 0.00440 -0.00012 0.14765 24 A8 0.00377 0.00927 -0.00008 0.14852 25 A9 -0.01679 -0.01297 0.00030 0.15930 26 A10 -0.10290 -0.09656 -0.00080 0.16267 27 A11 0.04214 0.02631 0.00003 0.19167 28 A12 0.01938 0.01722 0.00529 0.30663 29 A13 -0.03995 0.01039 0.00262 0.34745 30 A14 -0.00553 -0.00931 -0.00017 0.35311 31 A15 0.01570 0.00672 0.00030 0.36883 32 A16 -0.10360 -0.09499 -0.00004 0.37230 33 A17 0.00631 -0.01405 0.00000 0.37230 34 A18 -0.02769 0.01588 0.00000 0.37230 35 A19 0.00965 0.01856 -0.00002 0.37230 36 A20 0.03151 0.02368 -0.00002 0.37230 37 A21 0.02502 0.00686 -0.00005 0.37230 38 A22 -0.01251 0.00454 0.00008 0.37231 39 A23 -0.01708 -0.01408 -0.00013 0.37234 40 A24 0.00329 0.01091 0.00122 0.37247 41 A25 0.10960 0.10038 -0.00250 0.37863 42 A26 0.00392 0.03965 0.00521 0.44754 43 A27 0.03700 0.02256 0.000001000.00000 44 A28 -0.02187 -0.03933 0.000001000.00000 45 A29 -0.04440 -0.03978 0.000001000.00000 46 A30 -0.01702 -0.00986 0.000001000.00000 47 D1 0.05485 0.04885 0.000001000.00000 48 D2 0.13400 0.04963 0.000001000.00000 49 D3 0.15666 0.12049 0.000001000.00000 50 D4 0.23580 0.12127 0.000001000.00000 51 D5 -0.00742 -0.04454 0.000001000.00000 52 D6 0.07173 -0.04376 0.000001000.00000 53 D7 -0.00003 -0.00245 0.000001000.00000 54 D8 0.00030 0.00687 0.000001000.00000 55 D9 0.01155 0.00424 0.000001000.00000 56 D10 -0.01162 -0.00443 0.000001000.00000 57 D11 -0.01129 0.00489 0.000001000.00000 58 D12 -0.00004 0.00225 0.000001000.00000 59 D13 -0.00029 -0.00742 0.000001000.00000 60 D14 0.00004 0.00190 0.000001000.00000 61 D15 0.01129 -0.00073 0.000001000.00000 62 D16 0.05406 0.05125 0.000001000.00000 63 D17 0.15595 0.09356 0.000001000.00000 64 D18 -0.00761 -0.01185 0.000001000.00000 65 D19 -0.02074 0.05520 0.000001000.00000 66 D20 0.08114 0.09750 0.000001000.00000 67 D21 -0.08241 -0.00791 0.000001000.00000 68 D22 -0.00009 0.00042 0.000001000.00000 69 D23 -0.00593 -0.00062 0.000001000.00000 70 D24 0.01777 0.00519 0.000001000.00000 71 D25 -0.01111 -0.00437 0.000001000.00000 72 D26 -0.01695 -0.00542 0.000001000.00000 73 D27 0.00675 0.00040 0.000001000.00000 74 D28 -0.00111 0.00169 0.000001000.00000 75 D29 -0.00694 0.00065 0.000001000.00000 76 D30 0.01675 0.00646 0.000001000.00000 77 D31 -0.05395 -0.05690 0.000001000.00000 78 D32 0.02083 -0.06313 0.000001000.00000 79 D33 -0.00278 0.01037 0.000001000.00000 80 D34 0.07201 0.00414 0.000001000.00000 81 D35 -0.14619 -0.09257 0.000001000.00000 82 D36 -0.07141 -0.09880 0.000001000.00000 83 D37 -0.05519 -0.04113 0.000001000.00000 84 D38 0.00733 0.05226 0.000001000.00000 85 D39 -0.15686 -0.12056 0.000001000.00000 86 D40 -0.13427 -0.04026 0.000001000.00000 87 D41 -0.07175 0.05314 0.000001000.00000 88 D42 -0.23594 -0.11968 0.000001000.00000 RFO step: Lambda0=7.734745019D-05 Lambda=-2.37367018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578259 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60930 0.00548 0.00000 0.00740 0.00740 2.61670 R2 3.99204 -0.00120 0.00000 0.01389 0.01389 4.00593 R3 2.02909 0.00049 0.00000 0.00106 0.00106 2.03015 R4 2.02974 0.00054 0.00000 0.00132 0.00132 2.03106 R5 2.60516 0.00106 0.00000 0.00738 0.00737 2.61254 R6 2.03515 -0.00054 0.00000 -0.00088 -0.00088 2.03427 R7 4.02874 0.00274 0.00000 -0.00485 -0.00486 4.02388 R8 2.02881 0.00038 0.00000 0.00085 0.00085 2.02966 R9 2.02931 0.00029 0.00000 0.00068 0.00068 2.02999 R10 2.60587 0.00077 0.00000 0.00658 0.00658 2.61245 R11 2.02927 0.00029 0.00000 0.00069 0.00069 2.02996 R12 2.02884 0.00036 0.00000 0.00079 0.00079 2.02963 R13 2.61072 0.00471 0.00000 0.00529 0.00529 2.61601 R14 2.03506 -0.00053 0.00000 -0.00090 -0.00090 2.03416 R15 2.02955 0.00057 0.00000 0.00139 0.00139 2.03094 R16 2.02906 0.00046 0.00000 0.00101 0.00101 2.03007 A1 1.81313 -0.00038 0.00000 -0.00487 -0.00485 1.80828 A2 2.08339 0.00013 0.00000 0.00274 0.00270 2.08608 A3 2.06672 0.00035 0.00000 0.00516 0.00509 2.07182 A4 1.76669 0.00025 0.00000 -0.00353 -0.00353 1.76316 A5 1.61849 -0.00065 0.00000 -0.00923 -0.00920 1.60929 A6 1.99589 -0.00006 0.00000 0.00165 0.00159 1.99747 A7 2.11102 0.00236 0.00000 0.00832 0.00832 2.11933 A8 2.05410 -0.00109 0.00000 -0.00402 -0.00402 2.05008 A9 2.05453 -0.00118 0.00000 -0.00382 -0.00382 2.05071 A10 1.80592 -0.00073 0.00000 -0.00120 -0.00119 1.80473 A11 2.08806 0.00024 0.00000 0.00216 0.00216 2.09022 A12 2.07447 0.00009 0.00000 -0.00113 -0.00113 2.07334 A13 1.75980 0.00056 0.00000 0.00263 0.00263 1.76243 A14 1.59790 -0.00032 0.00000 -0.00273 -0.00274 1.59516 A15 2.00163 -0.00008 0.00000 -0.00052 -0.00052 2.00111 A16 1.80589 -0.00060 0.00000 -0.00093 -0.00093 1.80496 A17 1.59858 -0.00035 0.00000 -0.00277 -0.00278 1.59580 A18 1.75967 0.00048 0.00000 0.00263 0.00264 1.76231 A19 2.07370 0.00008 0.00000 -0.00085 -0.00085 2.07285 A20 2.08855 0.00022 0.00000 0.00167 0.00167 2.09022 A21 2.00163 -0.00006 0.00000 -0.00041 -0.00041 2.00122 A22 2.10997 0.00247 0.00000 0.00875 0.00876 2.11873 A23 2.05506 -0.00127 0.00000 -0.00375 -0.00375 2.05131 A24 2.05365 -0.00107 0.00000 -0.00374 -0.00375 2.04990 A25 1.81232 -0.00019 0.00000 -0.00457 -0.00456 1.80776 A26 1.61563 -0.00047 0.00000 -0.00640 -0.00638 1.60924 A27 1.76606 0.00017 0.00000 -0.00361 -0.00362 1.76245 A28 2.06756 0.00019 0.00000 0.00400 0.00396 2.07153 A29 2.08434 0.00010 0.00000 0.00243 0.00239 2.08673 A30 1.99637 -0.00003 0.00000 0.00144 0.00140 1.99778 D1 1.12735 -0.00027 0.00000 0.00020 0.00021 1.12756 D2 -1.63036 -0.00025 0.00000 -0.00025 -0.00024 -1.63060 D3 3.07628 -0.00017 0.00000 -0.00629 -0.00630 3.06998 D4 0.31858 -0.00015 0.00000 -0.00674 -0.00675 0.31182 D5 -0.63418 0.00060 0.00000 0.01228 0.01230 -0.62188 D6 2.89130 0.00062 0.00000 0.01182 0.01185 2.90315 D7 0.00309 -0.00004 0.00000 -0.00012 -0.00012 0.00297 D8 -2.09405 -0.00005 0.00000 -0.00143 -0.00145 -2.09550 D9 2.17369 0.00007 0.00000 -0.00086 -0.00087 2.17282 D10 -2.16705 -0.00013 0.00000 0.00037 0.00038 -2.16667 D11 2.01899 -0.00014 0.00000 -0.00094 -0.00094 2.01805 D12 0.00355 -0.00002 0.00000 -0.00037 -0.00037 0.00318 D13 2.10041 0.00005 0.00000 0.00143 0.00145 2.10185 D14 0.00327 0.00004 0.00000 0.00012 0.00012 0.00339 D15 -2.01218 0.00016 0.00000 0.00069 0.00069 -2.01149 D16 -1.12611 0.00050 0.00000 -0.00200 -0.00199 -1.12810 D17 -3.06364 0.00020 0.00000 -0.00546 -0.00546 -3.06910 D18 0.60927 -0.00029 0.00000 -0.00634 -0.00634 0.60293 D19 1.63150 0.00050 0.00000 -0.00159 -0.00158 1.62993 D20 -0.30603 0.00020 0.00000 -0.00505 -0.00504 -0.31107 D21 -2.91631 -0.00029 0.00000 -0.00593 -0.00592 -2.92223 D22 0.00161 0.00002 0.00000 0.00013 0.00013 0.00174 D23 2.09884 -0.00010 0.00000 -0.00172 -0.00172 2.09711 D24 -2.16832 -0.00019 0.00000 -0.00245 -0.00245 -2.17077 D25 2.17107 0.00022 0.00000 0.00315 0.00315 2.17422 D26 -2.01489 0.00010 0.00000 0.00129 0.00129 -2.01359 D27 0.00114 0.00002 0.00000 0.00056 0.00056 0.00170 D28 -2.09623 0.00014 0.00000 0.00231 0.00231 -2.09392 D29 0.00100 0.00002 0.00000 0.00046 0.00046 0.00146 D30 2.01703 -0.00006 0.00000 -0.00027 -0.00027 2.01675 D31 1.12502 -0.00038 0.00000 0.00242 0.00241 1.12743 D32 -1.62970 -0.00049 0.00000 -0.00029 -0.00031 -1.63001 D33 -0.61088 0.00036 0.00000 0.00655 0.00655 -0.60433 D34 2.91758 0.00026 0.00000 0.00384 0.00383 2.92141 D35 3.06260 -0.00010 0.00000 0.00584 0.00584 3.06844 D36 0.30787 -0.00021 0.00000 0.00312 0.00312 0.31099 D37 -1.13077 0.00024 0.00000 -0.00041 -0.00042 -1.13120 D38 0.62716 -0.00037 0.00000 -0.00935 -0.00937 0.61778 D39 -3.07881 0.00011 0.00000 0.00613 0.00613 -3.07268 D40 1.62426 0.00030 0.00000 0.00229 0.00228 1.62654 D41 -2.90100 -0.00031 0.00000 -0.00665 -0.00666 -2.90767 D42 -0.32379 0.00017 0.00000 0.00884 0.00884 -0.31494 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.019897 0.001800 NO RMS Displacement 0.005786 0.001200 NO Predicted change in Energy=-8.017761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651151 1.356081 -2.284311 2 6 0 1.358366 0.496309 -1.460886 3 6 0 0.715876 -0.452941 -0.687954 4 6 0 -0.430777 0.714025 0.674947 5 6 0 -0.135427 2.014591 0.310993 6 6 0 -0.494003 2.515644 -0.928662 7 1 0 1.174814 2.125341 -2.821115 8 1 0 2.345226 0.800089 -1.156484 9 1 0 0.667916 2.506754 0.831681 10 1 0 -1.419469 2.191154 -1.368276 11 1 0 -0.194291 3.509405 -1.205532 12 1 0 -0.229590 0.989160 -2.779125 13 1 0 1.283982 -1.061025 -0.008931 14 1 0 -0.170653 -0.920848 -1.074069 15 1 0 -1.345704 0.274066 0.323858 16 1 0 -0.081618 0.331329 1.615786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384699 0.000000 3 C 2.413526 1.382496 0.000000 4 C 3.215589 2.794676 2.129347 0.000000 5 C 2.790689 2.770587 2.794875 1.382449 0.000000 6 C 2.119847 2.791460 3.214693 2.412756 1.384332 7 H 1.074310 2.130178 3.377653 4.097827 3.396925 8 H 2.109742 1.076492 2.108172 3.326821 3.127642 9 H 3.321707 3.126415 3.327369 2.108451 1.076430 10 H 2.413284 3.255372 3.466090 2.708170 2.121293 11 H 2.552517 3.399221 4.098351 3.377318 2.130207 12 H 1.074791 2.121853 2.710453 3.470848 3.257177 13 H 3.379383 2.130492 1.074050 2.561033 3.402424 14 H 2.706373 2.120345 1.074223 2.408221 3.245988 15 H 3.458430 3.247568 2.408820 1.074206 2.119991 16 H 4.098515 3.400983 2.560917 1.074032 2.130434 6 7 8 9 10 6 C 0.000000 7 H 2.553168 0.000000 8 H 3.325095 2.428406 0.000000 9 H 2.109252 3.707471 3.111089 0.000000 10 H 1.074729 2.974118 4.019061 3.049031 0.000000 11 H 1.074265 2.529860 3.713752 2.428775 1.807023 12 H 2.413355 1.806936 3.049326 4.018274 2.202521 13 H 4.098744 4.251262 2.430404 3.716882 4.442200 14 H 3.454732 3.760547 3.049272 4.010428 3.366104 15 H 2.705342 4.435210 4.011368 3.049171 2.558122 16 H 3.378684 4.948049 3.714134 2.430863 3.762103 11 12 13 14 15 11 H 0.000000 12 H 2.971376 0.000000 13 H 4.950352 3.764058 0.000000 14 H 4.432266 2.561019 1.808350 0.000000 15 H 3.759283 3.374252 2.967905 2.182375 0.000000 16 H 4.251199 4.446333 2.538350 2.968365 1.808388 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 -1.060528 -1.206450 -0.177989 2 6 0 -1.385507 0.001675 0.415486 3 6 0 -1.063793 1.207073 -0.180175 4 6 0 1.065553 1.205974 -0.177963 5 6 0 1.385079 -0.000684 0.416214 6 6 0 1.059318 -1.206773 -0.180111 7 1 0 -1.265533 -2.123855 0.342090 8 1 0 -1.556716 0.002516 1.478275 9 1 0 1.554368 -0.002447 1.479247 10 1 0 1.099545 -1.280061 -1.251583 11 1 0 1.264320 -2.125978 0.336689 12 1 0 -1.102972 -1.283357 -1.249185 13 1 0 -1.268419 2.127398 0.334326 14 1 0 -1.088814 1.277622 -1.251786 15 1 0 1.093560 1.278054 -1.249382 16 1 0 1.269927 2.125218 0.338533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5304727 3.7920494 2.3938739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1154901113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602757820 A.U. after 11 cycles Convg = 0.5290D-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 0.000231630 0.000004040 0.000450877 2 6 -0.001368523 -0.001568278 0.000361531 3 6 0.002246870 0.000374815 -0.002605628 4 6 -0.000603843 0.003269630 0.000917434 5 6 -0.001194543 -0.001747167 0.000345098 6 6 0.000427699 -0.000107129 -0.000038230 7 1 0.000179525 -0.000302183 0.000019214 8 1 -0.000098707 -0.000124093 -0.000076340 9 1 -0.000183109 -0.000039327 0.000098881 10 1 0.000233275 -0.000191977 0.000006297 11 1 -0.000056029 -0.000020586 0.000322164 12 1 -0.000027422 0.000088992 0.000406441 13 1 0.000162550 0.000155499 -0.000131730 14 1 0.000060338 -0.000062659 -0.000116979 15 1 -0.000066560 0.000027510 0.000044594 16 1 0.000056850 0.000242913 -0.000003625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269630 RMS 0.000843114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002519368 RMS 0.000490981 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13684 -0.00140 0.00510 0.01280 0.01644 Eigenvalues --- 0.02981 0.03850 0.04289 0.05041 0.05624 Eigenvalues --- 0.06100 0.06155 0.06250 0.06432 0.06890 Eigenvalues --- 0.07757 0.07995 0.08128 0.08257 0.08571 Eigenvalues --- 0.09835 0.10101 0.14806 0.14885 0.15901 Eigenvalues --- 0.17074 0.19205 0.28828 0.34299 0.35335 Eigenvalues --- 0.36888 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37290 Eigenvalues --- 0.37808 0.516391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.59016 -0.58590 -0.21496 -0.19971 0.15624 R10 D39 A10 D3 D4 1 0.15522 0.11286 0.11116 -0.10994 -0.10800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05224 -0.21496 -0.00201 -0.13684 2 R2 -0.56756 0.59016 0.00095 -0.00140 3 R3 0.00003 -0.00491 -0.00003 0.00510 4 R4 0.00003 -0.00516 -0.00010 0.01280 5 R5 -0.05328 0.15624 -0.00007 0.01644 6 R6 0.00005 0.00652 -0.00015 0.02981 7 R7 0.56213 -0.58590 0.00004 0.03850 8 R8 0.00003 -0.00234 -0.00023 0.04289 9 R9 0.00003 -0.00030 -0.00003 0.05041 10 R10 -0.05297 0.15522 0.00065 0.05624 11 R11 0.00003 -0.00023 0.00022 0.06100 12 R12 0.00003 -0.00250 0.00002 0.06155 13 R13 0.05214 -0.19971 0.00013 0.06250 14 R14 0.00005 0.00612 -0.00020 0.06432 15 R15 0.00003 -0.00428 -0.00010 0.06890 16 R16 0.00003 -0.00468 0.00001 0.07757 17 A1 0.11021 -0.08558 -0.00021 0.07995 18 A2 -0.04360 0.03403 -0.00012 0.08128 19 A3 -0.02075 0.02446 0.00004 0.08257 20 A4 0.03727 -0.00531 0.00000 0.08571 21 A5 0.00237 -0.04582 -0.00004 0.09835 22 A6 -0.01655 0.01423 -0.00006 0.10101 23 A7 -0.01309 -0.02539 0.00016 0.14806 24 A8 0.00385 -0.00116 -0.00002 0.14885 25 A9 -0.01715 0.02401 -0.00003 0.15901 26 A10 -0.10198 0.11116 0.00113 0.17074 27 A11 0.04234 -0.04477 -0.00002 0.19205 28 A12 0.01926 -0.01336 0.00093 0.28828 29 A13 -0.04035 -0.01083 0.00077 0.34299 30 A14 -0.00605 0.01703 -0.00032 0.35335 31 A15 0.01547 -0.00240 0.00021 0.36888 32 A16 -0.10269 0.10662 0.00005 0.37226 33 A17 0.00587 0.02097 0.00000 0.37230 34 A18 -0.02805 -0.01554 0.00000 0.37230 35 A19 0.00949 -0.01432 0.00000 0.37230 36 A20 0.03166 -0.04021 0.00000 0.37230 37 A21 0.02486 -0.00341 0.00000 0.37230 38 A22 -0.01254 -0.02664 0.00000 0.37230 39 A23 -0.01733 0.02214 0.00000 0.37234 40 A24 0.00346 -0.00237 -0.00015 0.37290 41 A25 0.11014 -0.09253 -0.00003 0.37808 42 A26 0.00260 -0.05360 -0.00356 0.51639 43 A27 0.03705 -0.00870 0.000001000.00000 44 A28 -0.02075 0.03316 0.000001000.00000 45 A29 -0.04341 0.03390 0.000001000.00000 46 A30 -0.01652 0.01519 0.000001000.00000 47 D1 0.05268 -0.05959 0.000001000.00000 48 D2 0.13317 -0.05765 0.000001000.00000 49 D3 0.15553 -0.10994 0.000001000.00000 50 D4 0.23602 -0.10800 0.000001000.00000 51 D5 -0.00914 0.03792 0.000001000.00000 52 D6 0.07136 0.03986 0.000001000.00000 53 D7 0.00000 0.00110 0.000001000.00000 54 D8 0.00050 -0.00023 0.000001000.00000 55 D9 0.01187 -0.00217 0.000001000.00000 56 D10 -0.01191 0.00010 0.000001000.00000 57 D11 -0.01142 -0.00124 0.000001000.00000 58 D12 -0.00005 -0.00318 0.000001000.00000 59 D13 -0.00049 -0.00309 0.000001000.00000 60 D14 0.00000 -0.00443 0.000001000.00000 61 D15 0.01137 -0.00637 0.000001000.00000 62 D16 0.05498 -0.04100 0.000001000.00000 63 D17 0.15706 -0.08458 0.000001000.00000 64 D18 -0.00655 0.04098 0.000001000.00000 65 D19 -0.02114 -0.04822 0.000001000.00000 66 D20 0.08095 -0.09180 0.000001000.00000 67 D21 -0.08266 0.03376 0.000001000.00000 68 D22 -0.00007 -0.00243 0.000001000.00000 69 D23 -0.00563 0.00654 0.000001000.00000 70 D24 0.01784 0.00594 0.000001000.00000 71 D25 -0.01111 -0.01201 0.000001000.00000 72 D26 -0.01667 -0.00304 0.000001000.00000 73 D27 0.00680 -0.00365 0.000001000.00000 74 D28 -0.00143 -0.01191 0.000001000.00000 75 D29 -0.00699 -0.00294 0.000001000.00000 76 D30 0.01648 -0.00355 0.000001000.00000 77 D31 -0.05489 0.04678 0.000001000.00000 78 D32 0.02122 0.06687 0.000001000.00000 79 D33 -0.00392 -0.03683 0.000001000.00000 80 D34 0.07220 -0.01674 0.000001000.00000 81 D35 -0.14724 0.08346 0.000001000.00000 82 D36 -0.07112 0.10355 0.000001000.00000 83 D37 -0.05302 0.05330 0.000001000.00000 84 D38 0.00898 -0.05460 0.000001000.00000 85 D39 -0.15572 0.11286 0.000001000.00000 86 D40 -0.13344 0.03838 0.000001000.00000 87 D41 -0.07145 -0.06951 0.000001000.00000 88 D42 -0.23614 0.09795 0.000001000.00000 RFO step: Lambda0=2.941225244D-05 Lambda=-1.89076927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04012238 RMS(Int)= 0.00187493 Iteration 2 RMS(Cart)= 0.00196206 RMS(Int)= 0.00112292 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00112292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61670 -0.00080 0.00000 -0.02333 -0.02351 2.59319 R2 4.00593 0.00010 0.00000 0.15276 0.15283 4.15876 R3 2.03015 -0.00014 0.00000 -0.00442 -0.00442 2.02573 R4 2.03106 -0.00020 0.00000 -0.00487 -0.00487 2.02620 R5 2.61254 -0.00246 0.00000 -0.03412 -0.03423 2.57831 R6 2.03427 -0.00015 0.00000 -0.00025 -0.00025 2.03403 R7 4.02388 0.00252 0.00000 0.19193 0.19186 4.21574 R8 2.02966 -0.00009 0.00000 -0.00331 -0.00331 2.02635 R9 2.02999 0.00002 0.00000 -0.00069 -0.00069 2.02930 R10 2.61245 -0.00238 0.00000 -0.03133 -0.03125 2.58120 R11 2.02996 0.00003 0.00000 -0.00051 -0.00051 2.02944 R12 2.02963 -0.00007 0.00000 -0.00310 -0.00310 2.02653 R13 2.61601 -0.00053 0.00000 -0.01967 -0.01946 2.59655 R14 2.03416 -0.00011 0.00000 0.00014 0.00014 2.03429 R15 2.03094 -0.00015 0.00000 -0.00420 -0.00420 2.02674 R16 2.03007 -0.00012 0.00000 -0.00407 -0.00407 2.02600 A1 1.80828 0.00032 0.00000 -0.03344 -0.03411 1.77417 A2 2.08608 -0.00022 0.00000 0.01779 0.01459 2.10067 A3 2.07182 0.00001 0.00000 0.02848 0.02374 2.09556 A4 1.76316 0.00018 0.00000 -0.04198 -0.04121 1.72195 A5 1.60929 -0.00040 0.00000 -0.08000 -0.07894 1.53035 A6 1.99747 0.00016 0.00000 0.03570 0.03065 2.02812 A7 2.11933 0.00009 0.00000 -0.00218 -0.00311 2.11622 A8 2.05008 -0.00009 0.00000 0.00319 0.00348 2.05356 A9 2.05071 -0.00004 0.00000 -0.00197 -0.00146 2.04925 A10 1.80473 0.00002 0.00000 -0.03960 -0.04035 1.76438 A11 2.09022 -0.00017 0.00000 0.02243 0.02206 2.11228 A12 2.07334 0.00001 0.00000 -0.00536 -0.00615 2.06719 A13 1.76243 0.00028 0.00000 -0.00514 -0.00420 1.75823 A14 1.59516 -0.00013 0.00000 -0.00892 -0.00925 1.58591 A15 2.00111 0.00008 0.00000 0.01034 0.01000 2.01110 A16 1.80496 -0.00006 0.00000 -0.04002 -0.04052 1.76444 A17 1.59580 -0.00017 0.00000 -0.01010 -0.01026 1.58554 A18 1.76231 0.00034 0.00000 0.00011 0.00067 1.76298 A19 2.07285 0.00005 0.00000 0.00047 -0.00022 2.07263 A20 2.09022 -0.00017 0.00000 0.01468 0.01428 2.10450 A21 2.00122 0.00007 0.00000 0.01084 0.01056 2.01178 A22 2.11873 0.00008 0.00000 0.00691 0.00672 2.12544 A23 2.05131 -0.00009 0.00000 0.00253 0.00206 2.05337 A24 2.04990 -0.00003 0.00000 0.00729 0.00676 2.05667 A25 1.80776 0.00027 0.00000 -0.03270 -0.03300 1.77477 A26 1.60924 -0.00034 0.00000 -0.06206 -0.06129 1.54796 A27 1.76245 0.00019 0.00000 -0.04093 -0.04050 1.72195 A28 2.07153 -0.00001 0.00000 0.02665 0.02339 2.09492 A29 2.08673 -0.00019 0.00000 0.01351 0.01053 2.09726 A30 1.99778 0.00014 0.00000 0.03161 0.02784 2.02562 D1 1.12756 -0.00024 0.00000 0.08460 0.08437 1.21193 D2 -1.63060 -0.00013 0.00000 0.08781 0.08781 -1.54279 D3 3.06998 0.00010 0.00000 0.01738 0.01637 3.08635 D4 0.31182 0.00021 0.00000 0.02058 0.01981 0.33163 D5 -0.62188 0.00004 0.00000 0.19014 0.19127 -0.43061 D6 2.90315 0.00015 0.00000 0.19335 0.19471 3.09785 D7 0.00297 -0.00002 0.00000 -0.00874 -0.00874 -0.00577 D8 -2.09550 0.00005 0.00000 -0.01181 -0.01214 -2.10764 D9 2.17282 -0.00004 0.00000 -0.02430 -0.02478 2.14803 D10 -2.16667 0.00002 0.00000 0.00290 0.00363 -2.16304 D11 2.01805 0.00008 0.00000 -0.00016 0.00023 2.01828 D12 0.00318 0.00000 0.00000 -0.01265 -0.01242 -0.00924 D13 2.10185 -0.00007 0.00000 -0.00939 -0.00904 2.09281 D14 0.00339 -0.00001 0.00000 -0.01246 -0.01244 -0.00905 D15 -2.01149 -0.00010 0.00000 -0.02495 -0.02508 -2.03657 D16 -1.12810 0.00040 0.00000 -0.08032 -0.07986 -1.20796 D17 -3.06910 0.00012 0.00000 -0.05667 -0.05603 -3.12513 D18 0.60293 0.00026 0.00000 -0.11625 -0.11608 0.48685 D19 1.62993 0.00028 0.00000 -0.08244 -0.08225 1.54767 D20 -0.31107 0.00000 0.00000 -0.05879 -0.05843 -0.36950 D21 -2.92223 0.00014 0.00000 -0.11837 -0.11847 -3.04070 D22 0.00174 -0.00001 0.00000 0.00656 0.00641 0.00815 D23 2.09711 -0.00002 0.00000 -0.00255 -0.00247 2.09465 D24 -2.17077 0.00005 0.00000 0.00629 0.00612 -2.16465 D25 2.17422 -0.00008 0.00000 0.01333 0.01339 2.18760 D26 -2.01359 -0.00008 0.00000 0.00421 0.00451 -2.00909 D27 0.00170 -0.00001 0.00000 0.01306 0.01310 0.01480 D28 -2.09392 0.00002 0.00000 0.02130 0.02109 -2.07283 D29 0.00146 0.00001 0.00000 0.01219 0.01221 0.01367 D30 2.01675 0.00008 0.00000 0.02103 0.02080 2.03756 D31 1.12743 -0.00044 0.00000 0.06563 0.06530 1.19273 D32 -1.63001 -0.00032 0.00000 0.01540 0.01526 -1.61475 D33 -0.60433 -0.00022 0.00000 0.10127 0.10120 -0.50313 D34 2.92141 -0.00011 0.00000 0.05104 0.05117 2.97258 D35 3.06844 -0.00013 0.00000 0.04453 0.04409 3.11253 D36 0.31099 -0.00002 0.00000 -0.00570 -0.00594 0.30505 D37 -1.13120 0.00027 0.00000 -0.06827 -0.06807 -1.19927 D38 0.61778 0.00003 0.00000 -0.15259 -0.15349 0.46429 D39 -3.07268 -0.00006 0.00000 -0.00079 -0.00004 -3.07272 D40 1.62654 0.00015 0.00000 -0.01908 -0.01893 1.60761 D41 -2.90767 -0.00010 0.00000 -0.10341 -0.10435 -3.01202 D42 -0.31494 -0.00019 0.00000 0.04840 0.04910 -0.26585 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.136837 0.001800 NO RMS Displacement 0.039904 0.001200 NO Predicted change in Energy=-6.862248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667260 1.314854 -2.307833 2 6 0 1.368652 0.502777 -1.452453 3 6 0 0.744705 -0.473977 -0.732607 4 6 0 -0.452586 0.747123 0.699946 5 6 0 -0.118392 2.012743 0.309774 6 6 0 -0.516029 2.525299 -0.901484 7 1 0 1.162815 2.110350 -2.828152 8 1 0 2.313780 0.862747 -1.084073 9 1 0 0.708320 2.487682 0.809612 10 1 0 -1.406556 2.158369 -1.373279 11 1 0 -0.186687 3.498107 -1.209057 12 1 0 -0.259191 0.978105 -2.729659 13 1 0 1.293870 -1.096669 -0.054004 14 1 0 -0.150463 -0.911620 -1.133000 15 1 0 -1.364104 0.316247 0.330059 16 1 0 -0.109597 0.356998 1.638127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372259 0.000000 3 C 2.384796 1.364382 0.000000 4 C 3.259310 2.830094 2.230874 0.000000 5 C 2.820667 2.756218 2.831125 1.365911 0.000000 6 C 2.200720 2.818897 3.257856 2.393848 1.374036 7 H 1.071970 2.125842 3.353337 4.112831 3.390811 8 H 2.100719 1.076360 2.091018 3.293763 3.029977 9 H 3.331016 3.081042 3.339339 2.095059 1.076502 10 H 2.426030 3.232496 3.459427 2.683269 2.124439 11 H 2.589039 3.383832 4.107548 3.359003 2.125516 12 H 1.072217 2.122985 2.665440 3.442811 3.213792 13 H 3.359736 2.125907 1.072300 2.649173 3.434422 14 H 2.646902 2.100066 1.073858 2.490461 3.261061 15 H 3.475936 3.268042 2.490138 1.073934 2.104830 16 H 4.134198 3.429017 2.653437 1.072392 2.122755 6 7 8 9 10 6 C 0.000000 7 H 2.588967 0.000000 8 H 3.287132 2.433730 0.000000 9 H 2.104351 3.685413 2.967146 0.000000 10 H 1.072505 2.953071 3.950086 3.057149 0.000000 11 H 1.072112 2.523588 3.634980 2.428378 1.819326 12 H 2.408734 1.820379 3.056378 3.967536 2.132894 13 H 4.136738 4.242409 2.437329 3.733131 4.430356 14 H 3.464050 3.705474 3.036983 4.008303 3.325708 15 H 2.667553 4.424751 3.978098 3.039743 2.509298 16 H 3.363976 4.963962 3.679526 2.428011 3.741070 11 12 13 14 15 11 H 0.000000 12 H 2.944129 0.000000 13 H 4.963684 3.725026 0.000000 14 H 4.410531 2.476329 1.812338 0.000000 15 H 3.725510 3.319754 3.034577 2.262990 0.000000 16 H 4.240161 4.414262 2.635559 3.047984 1.812868 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 -1.103933 -1.192348 -0.183103 2 6 0 -1.377525 0.003024 0.432793 3 6 0 -1.117233 1.192412 -0.182952 4 6 0 1.113637 1.196269 -0.183411 5 6 0 1.378676 0.001484 0.423183 6 6 0 1.096779 -1.197519 -0.185833 7 1 0 -1.266884 -2.117596 0.333116 8 1 0 -1.450963 0.006551 1.506639 9 1 0 1.516139 0.002937 1.490872 10 1 0 1.070803 -1.262917 -1.256026 11 1 0 1.256698 -2.118842 0.338584 12 1 0 -1.062038 -1.248167 -1.253046 13 1 0 -1.318552 2.124422 0.307614 14 1 0 -1.133747 1.227122 -1.256122 15 1 0 1.129166 1.245703 -1.256095 16 1 0 1.316974 2.120852 0.320398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856934 3.6664320 2.3681239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7371667472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599908453 A.U. after 12 cycles Convg = 0.4238D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005088248 0.012608834 0.004031728 2 6 0.004633898 0.004216790 -0.001240553 3 6 -0.007826078 -0.007754803 0.008394526 4 6 -0.001233178 -0.011436760 0.000928201 5 6 0.000368918 0.007454356 0.001849097 6 6 0.008017411 -0.001052909 -0.008781673 7 1 -0.000089644 -0.000389822 -0.002006715 8 1 0.002657007 -0.002562025 -0.004586754 9 1 -0.001430681 0.001487819 0.000418317 10 1 -0.002763102 0.002778088 0.002897592 11 1 -0.002179700 0.001542697 0.000361332 12 1 0.003622293 -0.003876785 -0.005168823 13 1 0.000012342 0.001000413 0.001791359 14 1 0.000128990 -0.001819178 0.000648031 15 1 0.000095374 -0.001323358 0.000543192 16 1 0.001074398 -0.000873358 -0.000078857 ------------------------------------------------------------------- Cartesian Forces: Max 0.012608834 RMS 0.004353350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014354621 RMS 0.002680011 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13356 0.00499 0.00985 0.01651 0.01726 Eigenvalues --- 0.03001 0.03662 0.04218 0.04842 0.05923 Eigenvalues --- 0.05992 0.06056 0.06534 0.06595 0.06811 Eigenvalues --- 0.07826 0.08102 0.08242 0.08456 0.08655 Eigenvalues --- 0.09605 0.09764 0.14772 0.15133 0.15331 Eigenvalues --- 0.16509 0.18870 0.29139 0.34781 0.35565 Eigenvalues --- 0.36877 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37286 Eigenvalues --- 0.37932 0.527651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57432 -0.56997 0.21188 0.19677 -0.15415 R10 D39 D42 D20 D3 1 -0.15404 -0.13984 -0.13384 0.13065 0.12871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.21188 -0.00101 -0.13356 2 R2 -0.56200 -0.56997 -0.00005 0.00499 3 R3 -0.00001 0.00476 -0.00141 0.00985 4 R4 -0.00001 0.00536 -0.00545 0.01651 5 R5 -0.05292 -0.15415 0.00545 0.01726 6 R6 -0.00002 -0.00666 0.00064 0.03001 7 R7 0.56382 0.57432 -0.00029 0.03662 8 R8 -0.00001 0.00213 -0.00197 0.04218 9 R9 -0.00001 0.00005 0.00030 0.04842 10 R10 -0.05292 -0.15404 -0.00089 0.05923 11 R11 -0.00001 -0.00004 0.00219 0.05992 12 R12 -0.00001 0.00227 -0.00081 0.06056 13 R13 0.05360 0.19677 -0.00128 0.06534 14 R14 -0.00002 -0.00628 0.00325 0.06595 15 R15 -0.00001 0.00438 0.00264 0.06811 16 R16 -0.00001 0.00455 -0.00064 0.07826 17 A1 0.10771 0.08029 -0.00085 0.08102 18 A2 -0.03445 -0.02495 -0.00013 0.08242 19 A3 -0.01027 -0.01947 0.00411 0.08456 20 A4 0.03519 0.01150 0.00135 0.08655 21 A5 0.00374 0.06443 -0.00255 0.09605 22 A6 -0.00955 -0.01266 0.00301 0.09764 23 A7 -0.01272 0.02729 -0.00038 0.14772 24 A8 0.00309 0.00284 -0.00065 0.15133 25 A9 -0.01588 -0.02146 0.00115 0.15331 26 A10 -0.10494 -0.11538 0.00255 0.16509 27 A11 0.03847 0.03605 0.00012 0.18870 28 A12 0.01544 0.01922 0.00542 0.29139 29 A13 -0.03652 -0.00339 -0.00602 0.34781 30 A14 -0.00533 -0.01047 0.00477 0.35565 31 A15 0.01400 0.00455 -0.00091 0.36877 32 A16 -0.10612 -0.11351 0.00021 0.37229 33 A17 0.00696 -0.01210 -0.00002 0.37230 34 A18 -0.02568 -0.00057 0.00001 0.37230 35 A19 0.00582 0.01686 0.00001 0.37230 36 A20 0.02945 0.03582 0.00000 0.37230 37 A21 0.02366 0.00614 0.00003 0.37230 38 A22 -0.01227 0.02369 0.00019 0.37231 39 A23 -0.01438 -0.02310 0.00070 0.37235 40 A24 0.00473 0.00252 -0.00054 0.37286 41 A25 0.10855 0.08612 -0.00426 0.37932 42 A26 0.00333 0.06565 0.01969 0.52765 43 A27 0.03546 0.01543 0.000001000.00000 44 A28 -0.01212 -0.02811 0.000001000.00000 45 A29 -0.03494 -0.02356 0.000001000.00000 46 A30 -0.01036 -0.01285 0.000001000.00000 47 D1 0.05902 0.07011 0.000001000.00000 48 D2 0.13605 0.05001 0.000001000.00000 49 D3 0.16146 0.12871 0.000001000.00000 50 D4 0.23849 0.10861 0.000001000.00000 51 D5 -0.00696 -0.04900 0.000001000.00000 52 D6 0.07008 -0.06909 0.000001000.00000 53 D7 0.00023 0.00291 0.000001000.00000 54 D8 0.00159 0.00869 0.000001000.00000 55 D9 0.00981 0.01054 0.000001000.00000 56 D10 -0.00964 -0.00009 0.000001000.00000 57 D11 -0.00828 0.00569 0.000001000.00000 58 D12 -0.00006 0.00754 0.000001000.00000 59 D13 -0.00158 0.00273 0.000001000.00000 60 D14 -0.00022 0.00851 0.000001000.00000 61 D15 0.00800 0.01036 0.000001000.00000 62 D16 0.05284 0.03466 0.000001000.00000 63 D17 0.15636 0.10548 0.000001000.00000 64 D18 -0.00914 -0.03826 0.000001000.00000 65 D19 -0.01999 0.05983 0.000001000.00000 66 D20 0.08353 0.13065 0.000001000.00000 67 D21 -0.08196 -0.01309 0.000001000.00000 68 D22 0.00039 -0.00249 0.000001000.00000 69 D23 -0.00560 -0.00255 0.000001000.00000 70 D24 0.01735 0.00097 0.000001000.00000 71 D25 -0.01008 -0.00714 0.000001000.00000 72 D26 -0.01607 -0.00719 0.000001000.00000 73 D27 0.00688 -0.00367 0.000001000.00000 74 D28 -0.00089 -0.00513 0.000001000.00000 75 D29 -0.00688 -0.00519 0.000001000.00000 76 D30 0.01607 -0.00167 0.000001000.00000 77 D31 -0.05262 -0.02916 0.000001000.00000 78 D32 0.02078 -0.03981 0.000001000.00000 79 D33 -0.00103 0.04609 0.000001000.00000 80 D34 0.07237 0.03544 0.000001000.00000 81 D35 -0.14620 -0.09416 0.000001000.00000 82 D36 -0.07280 -0.10481 0.000001000.00000 83 D37 -0.05892 -0.07235 0.000001000.00000 84 D38 0.00696 0.04970 0.000001000.00000 85 D39 -0.16147 -0.13984 0.000001000.00000 86 D40 -0.13595 -0.06635 0.000001000.00000 87 D41 -0.07008 0.05571 0.000001000.00000 88 D42 -0.23851 -0.13384 0.000001000.00000 RFO step: Lambda0=7.632389588D-06 Lambda=-4.81019652D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03020372 RMS(Int)= 0.00103237 Iteration 2 RMS(Cart)= 0.00104494 RMS(Int)= 0.00063849 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00063849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59319 0.00739 0.00000 0.01753 0.01748 2.61068 R2 4.15876 0.00029 0.00000 -0.09662 -0.09652 4.06223 R3 2.02573 0.00064 0.00000 0.00319 0.00319 2.02893 R4 2.02620 0.00012 0.00000 0.00300 0.00300 2.02919 R5 2.57831 0.01435 0.00000 0.03164 0.03162 2.60992 R6 2.03403 -0.00009 0.00000 0.00037 0.00037 2.03439 R7 4.21574 -0.00332 0.00000 -0.13534 -0.13544 4.08030 R8 2.02635 0.00056 0.00000 0.00251 0.00251 2.02886 R9 2.02930 0.00039 0.00000 0.00093 0.00093 2.03023 R10 2.58120 0.01278 0.00000 0.02865 0.02864 2.60984 R11 2.02944 0.00026 0.00000 0.00072 0.00072 2.03017 R12 2.02653 0.00059 0.00000 0.00243 0.00243 2.02895 R13 2.59655 0.00561 0.00000 0.01442 0.01450 2.61106 R14 2.03429 -0.00025 0.00000 0.00002 0.00002 2.03432 R15 2.02674 0.00007 0.00000 0.00264 0.00264 2.02938 R16 2.02600 0.00063 0.00000 0.00299 0.00299 2.02899 A1 1.77417 -0.00080 0.00000 0.02350 0.02317 1.79735 A2 2.10067 0.00058 0.00000 -0.00574 -0.00755 2.09312 A3 2.09556 -0.00154 0.00000 -0.01794 -0.02055 2.07501 A4 1.72195 0.00174 0.00000 0.03164 0.03180 1.75375 A5 1.53035 0.00371 0.00000 0.06154 0.06205 1.59240 A6 2.02812 -0.00073 0.00000 -0.01895 -0.02199 2.00613 A7 2.11622 0.00330 0.00000 0.00318 0.00281 2.11903 A8 2.05356 -0.00225 0.00000 -0.00477 -0.00469 2.04887 A9 2.04925 -0.00068 0.00000 0.00239 0.00263 2.05188 A10 1.76438 -0.00070 0.00000 0.02938 0.02897 1.79335 A11 2.11228 -0.00025 0.00000 -0.01589 -0.01609 2.09619 A12 2.06719 0.00112 0.00000 0.00659 0.00624 2.07342 A13 1.75823 -0.00008 0.00000 0.00353 0.00405 1.76228 A14 1.58591 -0.00015 0.00000 0.00452 0.00429 1.59020 A15 2.01110 -0.00042 0.00000 -0.00765 -0.00781 2.00330 A16 1.76444 0.00027 0.00000 0.03106 0.03066 1.79510 A17 1.58554 -0.00087 0.00000 0.00329 0.00314 1.58869 A18 1.76298 -0.00037 0.00000 0.00036 0.00076 1.76374 A19 2.07263 0.00109 0.00000 0.00440 0.00408 2.07671 A20 2.10450 -0.00031 0.00000 -0.01230 -0.01247 2.09203 A21 2.01178 -0.00033 0.00000 -0.00815 -0.00829 2.00349 A22 2.12544 0.00321 0.00000 -0.00009 -0.00028 2.12516 A23 2.05337 -0.00084 0.00000 -0.00095 -0.00104 2.05233 A24 2.05667 -0.00234 0.00000 -0.00738 -0.00752 2.04915 A25 1.77477 -0.00003 0.00000 0.02351 0.02327 1.79804 A26 1.54796 0.00223 0.00000 0.04580 0.04616 1.59412 A27 1.72195 0.00172 0.00000 0.03083 0.03095 1.75290 A28 2.09492 -0.00123 0.00000 -0.01544 -0.01722 2.07771 A29 2.09726 0.00031 0.00000 -0.00577 -0.00736 2.08990 A30 2.02562 -0.00059 0.00000 -0.01739 -0.01955 2.00607 D1 1.21193 -0.00083 0.00000 -0.05840 -0.05851 1.15342 D2 -1.54279 -0.00172 0.00000 -0.06118 -0.06118 -1.60398 D3 3.08635 0.00099 0.00000 -0.00596 -0.00656 3.07978 D4 0.33163 0.00010 0.00000 -0.00874 -0.00924 0.32239 D5 -0.43061 -0.00436 0.00000 -0.14066 -0.13987 -0.57049 D6 3.09785 -0.00524 0.00000 -0.14344 -0.14255 2.95531 D7 -0.00577 0.00005 0.00000 0.00348 0.00342 -0.00235 D8 -2.10764 0.00081 0.00000 0.00671 0.00648 -2.10116 D9 2.14803 0.00097 0.00000 0.01554 0.01521 2.16324 D10 -2.16304 -0.00092 0.00000 -0.00893 -0.00850 -2.17154 D11 2.01828 -0.00017 0.00000 -0.00570 -0.00544 2.01284 D12 -0.00924 0.00000 0.00000 0.00313 0.00329 -0.00595 D13 2.09281 -0.00079 0.00000 0.00008 0.00025 2.09307 D14 -0.00905 -0.00003 0.00000 0.00331 0.00331 -0.00574 D15 -2.03657 0.00013 0.00000 0.01214 0.01204 -2.02453 D16 -1.20796 0.00073 0.00000 0.05356 0.05382 -1.15414 D17 -3.12513 0.00144 0.00000 0.03506 0.03541 -3.08972 D18 0.48685 0.00046 0.00000 0.07733 0.07744 0.56429 D19 1.54767 0.00128 0.00000 0.05481 0.05494 1.60262 D20 -0.36950 0.00198 0.00000 0.03632 0.03654 -0.33296 D21 -3.04070 0.00100 0.00000 0.07859 0.07857 -2.96213 D22 0.00815 0.00001 0.00000 -0.00042 -0.00045 0.00770 D23 2.09465 0.00096 0.00000 0.00884 0.00886 2.10351 D24 -2.16465 0.00039 0.00000 0.00126 0.00115 -2.16349 D25 2.18760 -0.00055 0.00000 -0.00552 -0.00542 2.18218 D26 -2.00909 0.00040 0.00000 0.00375 0.00389 -2.00520 D27 0.01480 -0.00017 0.00000 -0.00383 -0.00381 0.01099 D28 -2.07283 -0.00102 0.00000 -0.01197 -0.01201 -2.08484 D29 0.01367 -0.00007 0.00000 -0.00271 -0.00270 0.01096 D30 2.03756 -0.00064 0.00000 -0.01029 -0.01041 2.02715 D31 1.19273 -0.00084 0.00000 -0.05118 -0.05139 1.14134 D32 -1.61475 -0.00045 0.00000 -0.02121 -0.02128 -1.63602 D33 -0.50313 -0.00027 0.00000 -0.07415 -0.07424 -0.57736 D34 2.97258 0.00011 0.00000 -0.04417 -0.04412 2.92846 D35 3.11253 -0.00124 0.00000 -0.03420 -0.03449 3.07804 D36 0.30505 -0.00086 0.00000 -0.00422 -0.00438 0.30068 D37 -1.19927 0.00098 0.00000 0.05360 0.05367 -1.14560 D38 0.46429 0.00328 0.00000 0.11790 0.11733 0.58162 D39 -3.07272 -0.00122 0.00000 0.00235 0.00281 -3.06991 D40 1.60761 0.00088 0.00000 0.02474 0.02479 1.63239 D41 -3.01202 0.00318 0.00000 0.08905 0.08844 -2.92357 D42 -0.26585 -0.00132 0.00000 -0.02650 -0.02607 -0.29192 Item Value Threshold Converged? Maximum Force 0.014355 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.099634 0.001800 NO RMS Displacement 0.030355 0.001200 NO Predicted change in Energy=-2.761923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658265 1.343942 -2.294576 2 6 0 1.362840 0.497878 -1.460117 3 6 0 0.722589 -0.461982 -0.701027 4 6 0 -0.436640 0.721011 0.684206 5 6 0 -0.133131 2.015693 0.311347 6 6 0 -0.500330 2.522936 -0.920317 7 1 0 1.173200 2.118674 -2.830655 8 1 0 2.337868 0.819990 -1.136797 9 1 0 0.670828 2.508594 0.830560 10 1 0 -1.417545 2.190047 -1.368830 11 1 0 -0.190707 3.511358 -1.203112 12 1 0 -0.233077 0.979864 -2.769978 13 1 0 1.285159 -1.076538 -0.023894 14 1 0 -0.168848 -0.919030 -1.089200 15 1 0 -1.348647 0.277388 0.329807 16 1 0 -0.086027 0.339308 1.624500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381511 0.000000 3 C 2.409336 1.381112 0.000000 4 C 3.234193 2.808209 2.159202 0.000000 5 C 2.805065 2.771241 2.809987 1.381065 0.000000 6 C 2.149641 2.804219 3.233164 2.413603 1.381711 7 H 1.073661 2.131037 3.376115 4.110875 3.404304 8 H 2.106193 1.076555 2.107718 3.320203 3.103654 9 H 3.335123 3.125549 3.342568 2.107928 1.076515 10 H 2.425260 3.256119 3.472663 2.708356 2.122054 11 H 2.570941 3.400091 4.107752 3.377645 2.129299 12 H 1.073802 2.120142 2.696808 3.469846 3.252306 13 H 3.377531 2.132500 1.073626 2.587891 3.418453 14 H 2.694084 2.119263 1.074351 2.430312 3.251985 15 H 3.471689 3.256472 2.428849 1.074317 2.121208 16 H 4.113687 3.411631 2.589209 1.073676 2.129990 6 7 8 9 10 6 C 0.000000 7 H 2.571677 0.000000 8 H 3.316965 2.431499 0.000000 9 H 2.106510 3.716034 3.082353 0.000000 10 H 1.073901 2.975565 4.004251 3.049605 0.000000 11 H 1.073693 2.539431 3.693448 2.425614 1.810651 12 H 2.423580 1.810576 3.050017 4.014715 2.197890 13 H 4.116765 4.254388 2.437943 3.736398 4.447925 14 H 3.462013 3.749854 3.051243 4.017355 3.362112 15 H 2.706462 4.442811 4.004465 3.050789 2.558979 16 H 3.378753 4.959860 3.705548 2.430839 3.762738 11 12 13 14 15 11 H 0.000000 12 H 2.977469 0.000000 13 H 4.961605 3.751641 0.000000 14 H 4.431906 2.536718 1.809370 0.000000 15 H 3.761546 3.368477 2.982475 2.199301 0.000000 16 H 4.250677 4.443352 2.569431 2.992398 1.809495 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 -1.077019 -1.203779 -0.179469 2 6 0 -1.384682 0.001054 0.422439 3 6 0 -1.079861 1.205554 -0.180666 4 6 0 1.079339 1.206639 -0.178559 5 6 0 1.386549 -0.001645 0.415591 6 6 0 1.072617 -1.206951 -0.182580 7 1 0 -1.272974 -2.125276 0.335500 8 1 0 -1.525289 -0.000145 1.489771 9 1 0 1.557039 -0.005497 1.478513 10 1 0 1.096003 -1.279074 -1.253801 11 1 0 1.266456 -2.126116 0.337401 12 1 0 -1.101865 -1.269676 -1.250959 13 1 0 -1.285145 2.129086 0.326899 14 1 0 -1.099695 1.267041 -1.253072 15 1 0 1.099567 1.279900 -1.250185 16 1 0 1.284252 2.124523 0.339400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313448 3.7437467 2.3775541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6736977079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602663669 A.U. after 12 cycles Convg = 0.7269D-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 -0.000739185 0.001645271 0.001881182 2 6 -0.001496502 -0.000829954 0.000634328 3 6 0.000206687 0.001192508 -0.000229001 4 6 0.000592196 0.000853055 -0.000792476 5 6 -0.001549879 -0.000483041 0.000641670 6 6 0.002076619 -0.001175014 -0.000961764 7 1 0.000152889 -0.000184204 -0.000107487 8 1 0.000527951 -0.001288355 -0.001125466 9 1 -0.000244872 -0.000180571 0.000158201 10 1 -0.000323670 0.000237693 0.000192170 11 1 -0.000564333 0.000293513 0.000349985 12 1 0.000424470 -0.000450696 -0.000900809 13 1 0.000170342 0.000570564 0.000418116 14 1 0.000502729 -0.000418299 -0.000271791 15 1 0.000026999 0.000176283 0.000135756 16 1 0.000237559 0.000041247 -0.000022612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076619 RMS 0.000783466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001452605 RMS 0.000349694 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12394 0.00512 0.01250 0.01547 0.01906 Eigenvalues --- 0.02926 0.03806 0.04175 0.04996 0.05882 Eigenvalues --- 0.06168 0.06174 0.06305 0.06516 0.06915 Eigenvalues --- 0.07791 0.08023 0.08245 0.08428 0.08590 Eigenvalues --- 0.09821 0.10200 0.14776 0.15003 0.15747 Eigenvalues --- 0.16261 0.19123 0.28600 0.34752 0.35501 Eigenvalues --- 0.36889 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37240 0.37280 Eigenvalues --- 0.37906 0.528751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60252 -0.55051 0.20842 0.19518 -0.14687 R10 D41 D3 D36 A10 1 -0.14664 0.12249 0.12131 -0.11972 -0.11761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05217 0.20842 0.00084 -0.12394 2 R2 -0.56686 -0.55051 -0.00002 0.00512 3 R3 0.00002 0.00490 -0.00080 0.01250 4 R4 0.00003 0.00478 -0.00182 0.01547 5 R5 -0.05318 -0.14687 0.00019 0.01906 6 R6 0.00004 -0.00513 0.00003 0.02926 7 R7 0.56219 0.60252 0.00003 0.03806 8 R8 0.00002 0.00210 -0.00047 0.04175 9 R9 0.00003 0.00120 0.00001 0.04996 10 R10 -0.05324 -0.14664 0.00003 0.05882 11 R11 0.00003 0.00103 -0.00007 0.06168 12 R12 0.00002 0.00230 -0.00001 0.06174 13 R13 0.05245 0.19518 -0.00013 0.06305 14 R14 0.00004 -0.00500 0.00037 0.06516 15 R15 0.00003 0.00423 0.00018 0.06915 16 R16 0.00002 0.00472 0.00028 0.07791 17 A1 0.10979 0.07749 -0.00019 0.08023 18 A2 -0.04122 -0.03804 -0.00001 0.08245 19 A3 -0.01822 -0.02658 -0.00019 0.08428 20 A4 0.03650 0.00592 -0.00019 0.08590 21 A5 0.00250 0.08558 -0.00013 0.09821 22 A6 -0.01498 -0.01755 -0.00023 0.10200 23 A7 -0.01303 0.02196 0.00039 0.14776 24 A8 0.00358 0.00129 0.00023 0.15003 25 A9 -0.01698 -0.01610 -0.00028 0.15747 26 A10 -0.10208 -0.11761 0.00025 0.16261 27 A11 0.04119 0.04055 -0.00001 0.19123 28 A12 0.01820 0.01450 0.00122 0.28600 29 A13 -0.03953 0.01088 0.00073 0.34752 30 A14 -0.00629 -0.00408 -0.00026 0.35501 31 A15 0.01487 0.00076 0.00001 0.36889 32 A16 -0.10317 -0.11246 -0.00001 0.37229 33 A17 0.00620 -0.00906 -0.00001 0.37230 34 A18 -0.02783 0.01518 0.00000 0.37230 35 A19 0.00822 0.01690 -0.00001 0.37230 36 A20 0.03123 0.03527 0.00000 0.37230 37 A21 0.02434 0.00165 0.00004 0.37231 38 A22 -0.01238 0.02808 0.00006 0.37231 39 A23 -0.01656 -0.01653 -0.00022 0.37240 40 A24 0.00409 0.00147 0.00025 0.37280 41 A25 0.11018 0.08436 -0.00026 0.37906 42 A26 0.00205 0.09463 -0.00166 0.52875 43 A27 0.03676 0.00762 0.000001000.00000 44 A28 -0.01835 -0.03250 0.000001000.00000 45 A29 -0.04133 -0.03998 0.000001000.00000 46 A30 -0.01500 -0.01864 0.000001000.00000 47 D1 0.05339 0.07721 0.000001000.00000 48 D2 0.13367 0.06017 0.000001000.00000 49 D3 0.15660 0.12131 0.000001000.00000 50 D4 0.23687 0.10427 0.000001000.00000 51 D5 -0.00897 -0.06182 0.000001000.00000 52 D6 0.07130 -0.07886 0.000001000.00000 53 D7 0.00014 -0.00102 0.000001000.00000 54 D8 0.00079 -0.00753 0.000001000.00000 55 D9 0.01150 -0.00973 0.000001000.00000 56 D10 -0.01137 0.00868 0.000001000.00000 57 D11 -0.01071 0.00217 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.00070 0.00751 0.000001000.00000 60 D14 -0.00005 0.00101 0.000001000.00000 61 D15 0.01066 -0.00119 0.000001000.00000 62 D16 0.05525 0.02024 0.000001000.00000 63 D17 0.15755 0.07103 0.000001000.00000 64 D18 -0.00671 -0.04941 0.000001000.00000 65 D19 -0.02083 0.04098 0.000001000.00000 66 D20 0.08147 0.09177 0.000001000.00000 67 D21 -0.08279 -0.02866 0.000001000.00000 68 D22 0.00022 0.00949 0.000001000.00000 69 D23 -0.00533 0.00735 0.000001000.00000 70 D24 0.01788 0.00872 0.000001000.00000 71 D25 -0.01070 0.01240 0.000001000.00000 72 D26 -0.01624 0.01026 0.000001000.00000 73 D27 0.00697 0.01163 0.000001000.00000 74 D28 -0.00137 0.01350 0.000001000.00000 75 D29 -0.00691 0.01136 0.000001000.00000 76 D30 0.01629 0.01273 0.000001000.00000 77 D31 -0.05494 -0.03573 0.000001000.00000 78 D32 0.02128 -0.07598 0.000001000.00000 79 D33 -0.00358 0.03652 0.000001000.00000 80 D34 0.07265 -0.00372 0.000001000.00000 81 D35 -0.14750 -0.07947 0.000001000.00000 82 D36 -0.07127 -0.11972 0.000001000.00000 83 D37 -0.05330 -0.06659 0.000001000.00000 84 D38 0.00919 0.08590 0.000001000.00000 85 D39 -0.15645 -0.11634 0.000001000.00000 86 D40 -0.13348 -0.03000 0.000001000.00000 87 D41 -0.07099 0.12249 0.000001000.00000 88 D42 -0.23663 -0.07974 0.000001000.00000 RFO step: Lambda0=5.744590293D-06 Lambda=-2.88681485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01021519 RMS(Int)= 0.00011616 Iteration 2 RMS(Cart)= 0.00014182 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00003 0.00000 0.00052 0.00051 2.61119 R2 4.06223 -0.00036 0.00000 -0.03537 -0.03537 4.02686 R3 2.02893 -0.00001 0.00000 0.00065 0.00065 2.02958 R4 2.02919 0.00020 0.00000 0.00160 0.00160 2.03079 R5 2.60992 -0.00145 0.00000 -0.00214 -0.00215 2.60777 R6 2.03439 -0.00025 0.00000 -0.00047 -0.00047 2.03393 R7 4.08030 -0.00010 0.00000 -0.05083 -0.05083 4.02947 R8 2.02886 0.00003 0.00000 0.00057 0.00057 2.02943 R9 2.03023 -0.00014 0.00000 -0.00043 -0.00043 2.02980 R10 2.60984 -0.00135 0.00000 -0.00169 -0.00168 2.60816 R11 2.03017 -0.00014 0.00000 -0.00039 -0.00039 2.02978 R12 2.02895 0.00004 0.00000 0.00055 0.00055 2.02950 R13 2.61106 -0.00019 0.00000 -0.00014 -0.00013 2.61093 R14 2.03432 -0.00019 0.00000 -0.00032 -0.00032 2.03400 R15 2.02938 0.00012 0.00000 0.00126 0.00126 2.03064 R16 2.02899 0.00002 0.00000 0.00063 0.00063 2.02962 A1 1.79735 0.00003 0.00000 0.00876 0.00870 1.80605 A2 2.09312 -0.00013 0.00000 -0.00530 -0.00540 2.08772 A3 2.07501 -0.00014 0.00000 -0.00208 -0.00221 2.07280 A4 1.75375 0.00043 0.00000 0.00801 0.00807 1.76182 A5 1.59240 0.00030 0.00000 0.00890 0.00892 1.60132 A6 2.00613 -0.00009 0.00000 -0.00519 -0.00532 2.00081 A7 2.11903 0.00040 0.00000 0.00043 0.00035 2.11938 A8 2.04887 0.00002 0.00000 0.00251 0.00255 2.05142 A9 2.05188 -0.00036 0.00000 -0.00125 -0.00122 2.05065 A10 1.79335 0.00013 0.00000 0.01226 0.01221 1.80556 A11 2.09619 -0.00015 0.00000 -0.00594 -0.00600 2.09019 A12 2.07342 -0.00002 0.00000 -0.00259 -0.00269 2.07074 A13 1.76228 0.00000 0.00000 0.00332 0.00338 1.76565 A14 1.59020 0.00002 0.00000 0.00445 0.00447 1.59468 A15 2.00330 0.00010 0.00000 -0.00138 -0.00144 2.00185 A16 1.79510 0.00019 0.00000 0.01143 0.01142 1.80651 A17 1.58869 -0.00016 0.00000 0.00352 0.00353 1.59222 A18 1.76374 0.00007 0.00000 0.00347 0.00350 1.76724 A19 2.07671 0.00006 0.00000 -0.00319 -0.00325 2.07346 A20 2.09203 -0.00018 0.00000 -0.00429 -0.00437 2.08766 A21 2.00349 0.00009 0.00000 -0.00175 -0.00180 2.00169 A22 2.12516 0.00029 0.00000 -0.00389 -0.00389 2.12127 A23 2.05233 -0.00037 0.00000 -0.00205 -0.00209 2.05024 A24 2.04915 0.00001 0.00000 0.00137 0.00132 2.05047 A25 1.79804 0.00016 0.00000 0.00848 0.00845 1.80649 A26 1.59412 -0.00002 0.00000 0.00595 0.00597 1.60009 A27 1.75290 0.00055 0.00000 0.00963 0.00965 1.76255 A28 2.07771 -0.00007 0.00000 -0.00297 -0.00305 2.07466 A29 2.08990 -0.00020 0.00000 -0.00381 -0.00393 2.08597 A30 2.00607 -0.00008 0.00000 -0.00516 -0.00527 2.00080 D1 1.15342 -0.00044 0.00000 -0.02371 -0.02372 1.12970 D2 -1.60398 -0.00052 0.00000 -0.02837 -0.02837 -1.63235 D3 3.07978 0.00006 0.00000 -0.01007 -0.01012 3.06966 D4 0.32239 -0.00003 0.00000 -0.01473 -0.01477 0.30762 D5 -0.57049 -0.00076 0.00000 -0.03881 -0.03877 -0.60926 D6 2.95531 -0.00085 0.00000 -0.04347 -0.04343 2.91188 D7 -0.00235 0.00003 0.00000 0.00232 0.00233 -0.00002 D8 -2.10116 0.00008 0.00000 0.00236 0.00236 -2.09879 D9 2.16324 0.00010 0.00000 0.00525 0.00527 2.16851 D10 -2.17154 -0.00001 0.00000 0.00154 0.00153 -2.17001 D11 2.01284 0.00004 0.00000 0.00158 0.00157 2.01441 D12 -0.00595 0.00006 0.00000 0.00447 0.00448 -0.00147 D13 2.09307 -0.00003 0.00000 0.00403 0.00403 2.09710 D14 -0.00574 0.00002 0.00000 0.00406 0.00407 -0.00167 D15 -2.02453 0.00004 0.00000 0.00696 0.00698 -2.01755 D16 -1.15414 0.00044 0.00000 0.02298 0.02300 -1.13114 D17 -3.08972 0.00042 0.00000 0.01294 0.01299 -3.07673 D18 0.56429 0.00054 0.00000 0.03467 0.03465 0.59895 D19 1.60262 0.00060 0.00000 0.02845 0.02845 1.63106 D20 -0.33296 0.00058 0.00000 0.01840 0.01843 -0.31453 D21 -2.96213 0.00070 0.00000 0.04013 0.04010 -2.92204 D22 0.00770 -0.00006 0.00000 -0.00420 -0.00422 0.00349 D23 2.10351 -0.00002 0.00000 -0.00479 -0.00479 2.09872 D24 -2.16349 0.00004 0.00000 -0.00541 -0.00543 -2.16892 D25 2.18218 -0.00018 0.00000 -0.00457 -0.00456 2.17763 D26 -2.00520 -0.00014 0.00000 -0.00516 -0.00513 -2.01033 D27 0.01099 -0.00008 0.00000 -0.00577 -0.00577 0.00522 D28 -2.08484 -0.00007 0.00000 -0.00460 -0.00462 -2.08946 D29 0.01096 -0.00003 0.00000 -0.00519 -0.00520 0.00577 D30 2.02715 0.00003 0.00000 -0.00581 -0.00583 2.02131 D31 1.14134 -0.00041 0.00000 -0.01571 -0.01572 1.12562 D32 -1.63602 -0.00021 0.00000 -0.00186 -0.00188 -1.63790 D33 -0.57736 -0.00035 0.00000 -0.02568 -0.02565 -0.60302 D34 2.92846 -0.00014 0.00000 -0.01183 -0.01181 2.91665 D35 3.07804 -0.00029 0.00000 -0.00537 -0.00539 3.07264 D36 0.30068 -0.00008 0.00000 0.00848 0.00845 0.30912 D37 -1.14560 0.00048 0.00000 0.01829 0.01830 -1.12730 D38 0.58162 0.00053 0.00000 0.02948 0.02946 0.61108 D39 -3.06991 -0.00023 0.00000 0.00221 0.00226 -3.06765 D40 1.63239 0.00020 0.00000 0.00379 0.00378 1.63617 D41 -2.92357 0.00024 0.00000 0.01498 0.01494 -2.90863 D42 -0.29192 -0.00051 0.00000 -0.01229 -0.01226 -0.30418 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.043067 0.001800 NO RMS Displacement 0.010220 0.001200 NO Predicted change in Energy=-1.440269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653813 1.350660 -2.286865 2 6 0 1.358965 0.494833 -1.462463 3 6 0 0.717318 -0.452049 -0.690431 4 6 0 -0.430319 0.716198 0.675160 5 6 0 -0.138546 2.015431 0.312178 6 6 0 -0.495764 2.517972 -0.924263 7 1 0 1.175929 2.120049 -2.824385 8 1 0 2.346380 0.797200 -1.159113 9 1 0 0.659696 2.510451 0.837807 10 1 0 -1.416454 2.190378 -1.371155 11 1 0 -0.192975 3.511018 -1.199425 12 1 0 -0.232294 0.986456 -2.773732 13 1 0 1.285810 -1.063110 -0.014606 14 1 0 -0.169841 -0.917310 -1.078021 15 1 0 -1.343197 0.273106 0.322972 16 1 0 -0.082724 0.337853 1.618259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381780 0.000000 3 C 2.408816 1.379974 0.000000 4 C 3.217371 2.796421 2.132302 0.000000 5 C 2.797281 2.775629 2.797533 1.380179 0.000000 6 C 2.130922 2.796922 3.216718 2.410151 1.381644 7 H 1.074007 2.128300 3.373391 4.098493 3.402473 8 H 2.107825 1.076307 2.105737 3.328840 3.134270 9 H 3.332975 3.137346 3.333953 2.105690 1.076346 10 H 2.414468 3.253638 3.463927 2.707965 2.120676 11 H 2.562561 3.402217 4.098001 3.373636 2.127131 12 H 1.074649 2.119722 2.703923 3.465128 3.254293 13 H 3.374740 2.128104 1.073926 2.566479 3.407785 14 H 2.698778 2.116410 1.074125 2.410361 3.245706 15 H 3.458385 3.246325 2.408020 1.074111 2.118254 16 H 4.101007 3.404990 2.567891 1.073966 2.126789 6 7 8 9 10 6 C 0.000000 7 H 2.561906 0.000000 8 H 3.330765 2.427554 0.000000 9 H 2.107139 3.718947 3.125352 0.000000 10 H 1.074570 2.972755 4.018063 3.048337 0.000000 11 H 1.074028 2.539525 3.716821 2.424561 1.808448 12 H 2.415676 1.808505 3.048339 4.020127 2.195196 13 H 4.101906 4.247285 2.428056 3.726791 4.441581 14 H 3.454132 3.753190 3.045897 4.013487 3.361205 15 H 2.704286 4.434304 4.010515 3.046695 2.559564 16 H 3.374603 4.949497 3.718244 2.424970 3.761288 11 12 13 14 15 11 H 0.000000 12 H 2.975467 0.000000 13 H 4.951086 3.757411 0.000000 14 H 4.430053 2.550228 1.808599 0.000000 15 H 3.758295 3.366385 2.968352 2.180972 0.000000 16 H 4.245053 4.442144 2.549868 2.975391 1.808523 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 -1.066024 -1.204564 -0.177553 2 6 0 -1.387236 0.001256 0.415859 3 6 0 -1.066242 1.204251 -0.179200 4 6 0 1.066060 1.204937 -0.177829 5 6 0 1.388391 0.000177 0.413399 6 6 0 1.064897 -1.205213 -0.179328 7 1 0 -1.269784 -2.122497 0.341457 8 1 0 -1.559425 0.002758 1.478302 9 1 0 1.565924 -0.000141 1.475003 10 1 0 1.095453 -1.281227 -1.250770 11 1 0 1.269741 -2.122395 0.340627 12 1 0 -1.099741 -1.278767 -1.249107 13 1 0 -1.274807 2.124777 0.333101 14 1 0 -1.091224 1.271446 -1.250930 15 1 0 1.089736 1.278330 -1.249168 16 1 0 1.275053 2.122655 0.339393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438544 3.7763032 2.3901742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1274634374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602779629 A.U. after 11 cycles Convg = 0.7918D-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 -0.000103821 0.000681103 -0.000474286 2 6 0.000439442 0.000286757 -0.000141155 3 6 0.000245704 -0.001457799 -0.000250108 4 6 -0.000854429 -0.000191534 0.001191876 5 6 0.000122227 0.000330236 0.000188197 6 6 0.000032626 0.000632061 -0.000726676 7 1 0.000054527 -0.000134181 -0.000137460 8 1 0.000106737 -0.000027015 -0.000210955 9 1 -0.000018607 0.000074376 -0.000010756 10 1 0.000197937 -0.000041556 0.000102172 11 1 -0.000230246 0.000088727 0.000012552 12 1 0.000144475 0.000140413 0.000147916 13 1 -0.000000381 0.000128069 0.000131149 14 1 0.000001056 -0.000361882 0.000045611 15 1 -0.000199048 0.000014022 0.000192927 16 1 0.000061802 -0.000161797 -0.000061004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457799 RMS 0.000383870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001295460 RMS 0.000286226 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10976 0.00511 0.00732 0.01430 0.01811 Eigenvalues --- 0.02856 0.03849 0.04563 0.05032 0.05671 Eigenvalues --- 0.06170 0.06199 0.06292 0.06532 0.06992 Eigenvalues --- 0.07755 0.08026 0.08257 0.08415 0.08601 Eigenvalues --- 0.09943 0.10247 0.14699 0.14920 0.15860 Eigenvalues --- 0.16120 0.19204 0.27700 0.34941 0.35572 Eigenvalues --- 0.36890 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37242 0.37314 Eigenvalues --- 0.37889 0.537201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57816 -0.57529 0.20418 0.19010 -0.15363 R10 D41 D36 A10 D3 1 -0.15293 0.15189 -0.11868 -0.11391 0.10922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05191 0.20418 0.00060 -0.10976 2 R2 -0.56882 -0.57529 -0.00001 0.00511 3 R3 0.00004 0.00584 -0.00027 0.00732 4 R4 0.00005 0.00685 -0.00001 0.01430 5 R5 -0.05347 -0.15363 0.00021 0.01811 6 R6 0.00007 -0.00476 -0.00028 0.02856 7 R7 0.56077 0.57816 -0.00004 0.03849 8 R8 0.00004 0.00254 -0.00019 0.04563 9 R9 0.00004 0.00166 0.00001 0.05032 10 R10 -0.05335 -0.15293 -0.00026 0.05671 11 R11 0.00004 0.00226 0.00000 0.06170 12 R12 0.00004 0.00234 0.00014 0.06199 13 R13 0.05203 0.19010 0.00020 0.06292 14 R14 0.00007 -0.00489 -0.00044 0.06532 15 R15 0.00005 0.00709 0.00001 0.06992 16 R16 0.00004 0.00519 -0.00007 0.07755 17 A1 0.11100 0.08130 -0.00016 0.08026 18 A2 -0.04300 -0.03951 0.00001 0.08257 19 A3 -0.01973 -0.02752 0.00010 0.08415 20 A4 0.03682 -0.00174 -0.00007 0.08601 21 A5 0.00166 0.08475 0.00019 0.09943 22 A6 -0.01618 -0.01725 0.00023 0.10247 23 A7 -0.01302 0.01726 0.00004 0.14699 24 A8 0.00374 0.00384 -0.00004 0.14920 25 A9 -0.01724 -0.01205 -0.00014 0.15860 26 A10 -0.10139 -0.11391 0.00074 0.16120 27 A11 0.04271 0.04453 -0.00002 0.19204 28 A12 0.01959 0.00820 0.00090 0.27700 29 A13 -0.04037 0.02403 -0.00079 0.34941 30 A14 -0.00701 -0.01258 0.00059 0.35572 31 A15 0.01549 0.00053 0.00003 0.36890 32 A16 -0.10224 -0.10585 0.00000 0.37230 33 A17 0.00540 -0.02275 -0.00002 0.37230 34 A18 -0.02824 0.02931 0.00000 0.37230 35 A19 0.00940 0.01813 0.00000 0.37230 36 A20 0.03223 0.03250 0.00000 0.37230 37 A21 0.02480 0.00130 0.00001 0.37231 38 A22 -0.01256 0.02777 0.00002 0.37231 39 A23 -0.01739 -0.01345 0.00015 0.37242 40 A24 0.00359 0.00168 -0.00040 0.37314 41 A25 0.11115 0.08914 -0.00052 0.37889 42 A26 0.00151 0.09764 0.00183 0.53720 43 A27 0.03686 -0.00066 0.000001000.00000 44 A28 -0.01965 -0.02987 0.000001000.00000 45 A29 -0.04310 -0.04664 0.000001000.00000 46 A30 -0.01614 -0.01875 0.000001000.00000 47 D1 0.05125 0.07314 0.000001000.00000 48 D2 0.13302 0.04920 0.000001000.00000 49 D3 0.15455 0.10922 0.000001000.00000 50 D4 0.23632 0.08528 0.000001000.00000 51 D5 -0.01039 -0.06697 0.000001000.00000 52 D6 0.07137 -0.09091 0.000001000.00000 53 D7 0.00001 -0.00601 0.000001000.00000 54 D8 0.00072 -0.01918 0.000001000.00000 55 D9 0.01233 -0.02222 0.000001000.00000 56 D10 -0.01230 0.00594 0.000001000.00000 57 D11 -0.01158 -0.00723 0.000001000.00000 58 D12 0.00003 -0.01026 0.000001000.00000 59 D13 -0.00071 0.00447 0.000001000.00000 60 D14 0.00000 -0.00870 0.000001000.00000 61 D15 0.01161 -0.01174 0.000001000.00000 62 D16 0.05657 0.02355 0.000001000.00000 63 D17 0.15824 0.05278 0.000001000.00000 64 D18 -0.00527 -0.05607 0.000001000.00000 65 D19 -0.02081 0.05078 0.000001000.00000 66 D20 0.08086 0.08001 0.000001000.00000 67 D21 -0.08265 -0.02884 0.000001000.00000 68 D22 0.00003 0.01365 0.000001000.00000 69 D23 -0.00534 0.00860 0.000001000.00000 70 D24 0.01801 0.00817 0.000001000.00000 71 D25 -0.01101 0.02703 0.000001000.00000 72 D26 -0.01638 0.02198 0.000001000.00000 73 D27 0.00697 0.02155 0.000001000.00000 74 D28 -0.00159 0.02757 0.000001000.00000 75 D29 -0.00697 0.02253 0.000001000.00000 76 D30 0.01639 0.02209 0.000001000.00000 77 D31 -0.05634 -0.04880 0.000001000.00000 78 D32 0.02103 -0.09620 0.000001000.00000 79 D33 -0.00504 0.03521 0.000001000.00000 80 D34 0.07232 -0.01219 0.000001000.00000 81 D35 -0.14818 -0.07128 0.000001000.00000 82 D36 -0.07082 -0.11868 0.000001000.00000 83 D37 -0.05140 -0.05204 0.000001000.00000 84 D38 0.01045 0.10760 0.000001000.00000 85 D39 -0.15453 -0.09140 0.000001000.00000 86 D40 -0.13310 -0.00776 0.000001000.00000 87 D41 -0.07126 0.15189 0.000001000.00000 88 D42 -0.23623 -0.04712 0.000001000.00000 RFO step: Lambda0=3.240278084D-06 Lambda=-3.92742392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00470561 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 0.00073 0.00000 -0.00016 -0.00016 2.61103 R2 4.02686 0.00027 0.00000 0.01683 0.01683 4.04369 R3 2.02958 0.00000 0.00000 -0.00017 -0.00017 2.02941 R4 2.03079 -0.00023 0.00000 -0.00072 -0.00072 2.03008 R5 2.60777 0.00130 0.00000 0.00448 0.00448 2.61226 R6 2.03393 0.00003 0.00000 0.00032 0.00032 2.03425 R7 4.02947 0.00119 0.00000 0.00919 0.00919 4.03866 R8 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.02980 0.00014 0.00000 0.00049 0.00049 2.03029 R10 2.60816 0.00114 0.00000 0.00406 0.00406 2.61222 R11 2.02978 0.00010 0.00000 0.00031 0.00031 2.03009 R12 2.02950 0.00002 0.00000 0.00012 0.00012 2.02963 R13 2.61093 0.00084 0.00000 0.00040 0.00040 2.61132 R14 2.03400 0.00002 0.00000 0.00033 0.00033 2.03433 R15 2.03064 -0.00020 0.00000 -0.00065 -0.00065 2.02999 R16 2.02962 0.00001 0.00000 -0.00004 -0.00004 2.02958 A1 1.80605 0.00004 0.00000 -0.00222 -0.00222 1.80383 A2 2.08772 -0.00004 0.00000 0.00123 0.00122 2.08895 A3 2.07280 0.00001 0.00000 0.00110 0.00109 2.07388 A4 1.76182 0.00014 0.00000 -0.00068 -0.00069 1.76113 A5 1.60132 -0.00011 0.00000 -0.00422 -0.00422 1.59711 A6 2.00081 -0.00001 0.00000 0.00132 0.00131 2.00212 A7 2.11938 0.00045 0.00000 0.00215 0.00214 2.12152 A8 2.05142 -0.00038 0.00000 -0.00039 -0.00040 2.05102 A9 2.05065 -0.00005 0.00000 0.00095 0.00094 2.05159 A10 1.80556 -0.00018 0.00000 -0.00102 -0.00101 1.80454 A11 2.09019 -0.00001 0.00000 -0.00067 -0.00067 2.08951 A12 2.07074 0.00013 0.00000 0.00060 0.00059 2.07133 A13 1.76565 0.00006 0.00000 0.00079 0.00079 1.76644 A14 1.59468 0.00006 0.00000 0.00403 0.00402 1.59870 A15 2.00185 -0.00009 0.00000 -0.00178 -0.00178 2.00008 A16 1.80651 -0.00024 0.00000 -0.00058 -0.00058 1.80593 A17 1.59222 0.00016 0.00000 0.00354 0.00353 1.59576 A18 1.76724 0.00004 0.00000 0.00149 0.00149 1.76873 A19 2.07346 0.00005 0.00000 0.00125 0.00125 2.07471 A20 2.08766 0.00007 0.00000 -0.00156 -0.00156 2.08610 A21 2.00169 -0.00009 0.00000 -0.00186 -0.00186 1.99983 A22 2.12127 0.00051 0.00000 0.00477 0.00476 2.12604 A23 2.05024 -0.00012 0.00000 -0.00046 -0.00048 2.04976 A24 2.05047 -0.00037 0.00000 -0.00102 -0.00104 2.04942 A25 1.80649 -0.00002 0.00000 -0.00162 -0.00162 1.80487 A26 1.60009 -0.00001 0.00000 -0.00389 -0.00389 1.59620 A27 1.76255 0.00009 0.00000 -0.00033 -0.00033 1.76222 A28 2.07466 -0.00007 0.00000 0.00213 0.00212 2.07678 A29 2.08597 0.00005 0.00000 0.00009 0.00009 2.08606 A30 2.00080 -0.00002 0.00000 0.00080 0.00079 2.00159 D1 1.12970 -0.00004 0.00000 0.00297 0.00297 1.13267 D2 -1.63235 -0.00010 0.00000 -0.00520 -0.00520 -1.63754 D3 3.06966 0.00014 0.00000 0.00114 0.00114 3.07080 D4 0.30762 0.00009 0.00000 -0.00703 -0.00703 0.30059 D5 -0.60926 0.00006 0.00000 0.00894 0.00894 -0.60032 D6 2.91188 0.00000 0.00000 0.00078 0.00078 2.91266 D7 -0.00002 -0.00002 0.00000 -0.00247 -0.00247 -0.00249 D8 -2.09879 0.00005 0.00000 -0.00326 -0.00327 -2.10206 D9 2.16851 0.00007 0.00000 -0.00315 -0.00315 2.16536 D10 -2.17001 -0.00006 0.00000 -0.00265 -0.00265 -2.17266 D11 2.01441 0.00002 0.00000 -0.00345 -0.00345 2.01096 D12 -0.00147 0.00003 0.00000 -0.00333 -0.00333 -0.00480 D13 2.09710 -0.00004 0.00000 -0.00295 -0.00295 2.09415 D14 -0.00167 0.00003 0.00000 -0.00375 -0.00375 -0.00542 D15 -2.01755 0.00005 0.00000 -0.00363 -0.00363 -2.02118 D16 -1.13114 0.00014 0.00000 -0.00340 -0.00341 -1.13455 D17 -3.07673 0.00019 0.00000 -0.00335 -0.00335 -3.08008 D18 0.59895 0.00014 0.00000 0.00097 0.00096 0.59991 D19 1.63106 0.00013 0.00000 0.00448 0.00448 1.63555 D20 -0.31453 0.00018 0.00000 0.00454 0.00454 -0.30999 D21 -2.92204 0.00013 0.00000 0.00885 0.00885 -2.91318 D22 0.00349 0.00001 0.00000 0.00195 0.00195 0.00543 D23 2.09872 0.00006 0.00000 0.00418 0.00418 2.10290 D24 -2.16892 0.00001 0.00000 0.00327 0.00327 -2.16565 D25 2.17763 -0.00005 0.00000 0.00113 0.00113 2.17876 D26 -2.01033 0.00000 0.00000 0.00336 0.00336 -2.00697 D27 0.00522 -0.00004 0.00000 0.00245 0.00245 0.00767 D28 -2.08946 -0.00012 0.00000 0.00033 0.00033 -2.08913 D29 0.00577 -0.00007 0.00000 0.00256 0.00256 0.00833 D30 2.02131 -0.00011 0.00000 0.00165 0.00165 2.02297 D31 1.12562 -0.00010 0.00000 -0.00101 -0.00102 1.12460 D32 -1.63790 -0.00007 0.00000 -0.01050 -0.01051 -1.64841 D33 -0.60302 -0.00016 0.00000 -0.00529 -0.00529 -0.60830 D34 2.91665 -0.00013 0.00000 -0.01477 -0.01478 2.90187 D35 3.07264 -0.00019 0.00000 -0.00032 -0.00032 3.07232 D36 0.30912 -0.00016 0.00000 -0.00981 -0.00981 0.29931 D37 -1.12730 -0.00003 0.00000 0.00172 0.00172 -1.12558 D38 0.61108 -0.00007 0.00000 -0.00317 -0.00317 0.60791 D39 -3.06765 -0.00015 0.00000 0.00322 0.00322 -3.06443 D40 1.63617 -0.00001 0.00000 0.01132 0.01132 1.64749 D41 -2.90863 -0.00005 0.00000 0.00644 0.00644 -2.90220 D42 -0.30418 -0.00013 0.00000 0.01282 0.01282 -0.29136 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.016686 0.001800 NO RMS Displacement 0.004705 0.001200 NO Predicted change in Energy=-1.806363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656330 1.349085 -2.291182 2 6 0 1.359670 0.494398 -1.464196 3 6 0 0.718026 -0.455354 -0.691446 4 6 0 -0.431617 0.715160 0.678113 5 6 0 -0.141224 2.016233 0.312448 6 6 0 -0.497214 2.522370 -0.923115 7 1 0 1.178340 2.118458 -2.828647 8 1 0 2.348910 0.794770 -1.164217 9 1 0 0.650977 2.515724 0.843318 10 1 0 -1.415575 2.195697 -1.374623 11 1 0 -0.191164 3.514850 -1.196622 12 1 0 -0.232296 0.987447 -2.774523 13 1 0 1.287925 -1.066301 -0.016692 14 1 0 -0.166951 -0.924295 -1.080309 15 1 0 -1.346360 0.270881 0.331802 16 1 0 -0.081979 0.340012 1.621809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381696 0.000000 3 C 2.412253 1.382346 0.000000 4 C 3.225245 2.801239 2.137165 0.000000 5 C 2.803581 2.779412 2.802652 1.382328 0.000000 6 C 2.139829 2.802403 3.224488 2.415418 1.381853 7 H 1.073917 2.128891 3.376985 4.105919 3.408544 8 H 2.107639 1.076478 2.108579 3.336443 3.142177 9 H 3.344572 3.148433 3.344742 2.107447 1.076520 10 H 2.418599 3.256444 3.470887 2.715491 2.121883 11 H 2.570378 3.405850 4.104187 3.377975 2.127354 12 H 1.074270 2.120003 2.706289 3.469087 3.255162 13 H 3.377322 2.129835 1.073934 2.571611 3.413621 14 H 2.704120 2.119111 1.074385 2.418659 3.253788 15 H 3.471792 3.255483 2.415811 1.074276 2.121081 16 H 4.107898 3.409636 2.573667 1.074032 2.127828 6 7 8 9 10 6 C 0.000000 7 H 2.569373 0.000000 8 H 3.338136 2.427491 0.000000 9 H 2.106815 3.730852 3.142428 0.000000 10 H 1.074227 2.974650 4.022215 3.048330 0.000000 11 H 1.074005 2.547343 3.721809 2.422562 1.808599 12 H 2.419480 1.808869 3.048415 4.025490 2.195389 13 H 4.109365 4.249916 2.430244 3.738478 4.448991 14 H 3.466019 3.758303 3.048242 4.025304 3.373431 15 H 2.713867 4.447031 4.020889 3.048003 2.573246 16 H 3.378127 4.955586 3.725314 2.424251 3.768375 11 12 13 14 15 11 H 0.000000 12 H 2.979803 0.000000 13 H 4.956499 3.759599 0.000000 14 H 4.440735 2.555267 1.807791 0.000000 15 H 3.767478 3.376960 2.974720 2.193971 0.000000 16 H 4.246771 4.446290 2.557154 2.984482 1.807638 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 -1.071676 -1.205250 -0.177949 2 6 0 -1.388673 0.001166 0.416320 3 6 0 -1.068179 1.207000 -0.178767 4 6 0 1.068985 1.207170 -0.177318 5 6 0 1.390733 -0.001413 0.411441 6 6 0 1.068150 -1.208247 -0.179330 7 1 0 -1.275801 -2.123374 0.340392 8 1 0 -1.564785 0.001332 1.478295 9 1 0 1.577633 -0.002640 1.471612 10 1 0 1.094638 -1.287201 -1.250324 11 1 0 1.271541 -2.124325 0.343087 12 1 0 -1.100733 -1.278320 -1.249338 13 1 0 -1.277375 2.126538 0.335063 14 1 0 -1.097436 1.276945 -1.250473 15 1 0 1.096516 1.286043 -1.248341 16 1 0 1.279761 2.122438 0.343645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5319071 3.7601494 2.3798248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7979553159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602789807 A.U. after 10 cycles Convg = 0.7979D-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 0.000655666 -0.000486346 0.000324433 2 6 -0.000385840 -0.000036578 -0.000518903 3 6 0.000002641 0.000269514 -0.000159066 4 6 -0.000122248 0.000154492 -0.000221835 5 6 -0.000482294 0.000435643 -0.000209921 6 6 0.000105231 0.000003789 0.001014255 7 1 0.000069262 -0.000093802 -0.000057131 8 1 -0.000167469 -0.000015033 0.000061635 9 1 0.000275278 -0.000311066 -0.000330628 10 1 0.000161968 -0.000303148 -0.000072463 11 1 -0.000239037 0.000067041 0.000062921 12 1 -0.000060040 0.000112709 0.000104493 13 1 0.000101373 0.000233602 0.000154906 14 1 -0.000056175 0.000036011 0.000130138 15 1 0.000046096 -0.000010048 -0.000219000 16 1 0.000095585 -0.000056781 -0.000063834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014255 RMS 0.000274136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000891598 RMS 0.000170570 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11804 0.00510 0.01270 0.01687 0.01823 Eigenvalues --- 0.02867 0.03837 0.04667 0.05034 0.05597 Eigenvalues --- 0.06178 0.06208 0.06328 0.06752 0.07122 Eigenvalues --- 0.07744 0.08038 0.08254 0.08416 0.08596 Eigenvalues --- 0.09949 0.10295 0.14714 0.14975 0.15832 Eigenvalues --- 0.16130 0.19208 0.27651 0.34966 0.35582 Eigenvalues --- 0.36911 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37242 0.37320 Eigenvalues --- 0.37866 0.545201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.60704 -0.54968 -0.20788 -0.19543 0.15256 R5 D41 A10 D3 A16 1 0.15228 -0.11425 0.11259 -0.10625 0.10618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05161 -0.20788 0.00072 -0.11804 2 R2 -0.57006 0.60704 -0.00001 0.00510 3 R3 0.00005 -0.00578 -0.00014 0.01270 4 R4 0.00006 -0.00775 -0.00022 0.01687 5 R5 -0.05356 0.15228 0.00013 0.01823 6 R6 0.00009 0.00291 0.00004 0.02867 7 R7 0.55995 -0.54968 0.00002 0.03837 8 R8 0.00005 -0.00175 0.00035 0.04667 9 R9 0.00006 -0.00071 0.00002 0.05034 10 R10 -0.05356 0.15256 -0.00001 0.05597 11 R11 0.00006 -0.00096 -0.00001 0.06178 12 R12 0.00006 -0.00157 -0.00004 0.06208 13 R13 0.05188 -0.19543 -0.00010 0.06328 14 R14 0.00009 0.00374 0.00026 0.06752 15 R15 0.00006 -0.00776 -0.00032 0.07122 16 R16 0.00006 -0.00502 -0.00007 0.07744 17 A1 0.11143 -0.08307 0.00014 0.08038 18 A2 -0.04254 0.03782 -0.00002 0.08254 19 A3 -0.01908 0.02964 -0.00010 0.08416 20 A4 0.03672 0.00384 0.00001 0.08596 21 A5 0.00093 -0.09200 0.00001 0.09949 22 A6 -0.01600 0.01919 -0.00021 0.10295 23 A7 -0.01287 -0.01115 0.00009 0.14714 24 A8 0.00388 -0.00249 -0.00002 0.14975 25 A9 -0.01724 0.01267 -0.00001 0.15832 26 A10 -0.10074 0.11259 0.00008 0.16130 27 A11 0.04275 -0.04658 0.00001 0.19208 28 A12 0.02010 -0.00951 -0.00005 0.27651 29 A13 -0.04073 -0.01770 -0.00013 0.34966 30 A14 -0.00742 0.02038 0.00017 0.35582 31 A15 0.01555 -0.00409 -0.00014 0.36911 32 A16 -0.10168 0.10618 0.00000 0.37230 33 A17 0.00526 0.02827 0.00002 0.37230 34 A18 -0.02865 -0.02094 0.00000 0.37230 35 A19 0.00973 -0.01523 0.00002 0.37230 36 A20 0.03241 -0.03863 -0.00002 0.37230 37 A21 0.02484 -0.00566 0.00002 0.37231 38 A22 -0.01242 -0.01411 0.00007 0.37231 39 A23 -0.01737 0.01167 0.00007 0.37242 40 A24 0.00388 -0.00288 0.00006 0.37320 41 A25 0.11172 -0.08887 -0.00027 0.37866 42 A26 0.00055 -0.10205 -0.00118 0.54520 43 A27 0.03691 0.00445 0.000001000.00000 44 A28 -0.01901 0.03453 0.000001000.00000 45 A29 -0.04282 0.04062 0.000001000.00000 46 A30 -0.01598 0.01944 0.000001000.00000 47 D1 0.04985 -0.07061 0.000001000.00000 48 D2 0.13259 -0.07048 0.000001000.00000 49 D3 0.15365 -0.10625 0.000001000.00000 50 D4 0.23639 -0.10612 0.000001000.00000 51 D5 -0.01142 0.07846 0.000001000.00000 52 D6 0.07132 0.07860 0.000001000.00000 53 D7 0.00004 -0.00068 0.000001000.00000 54 D8 0.00083 0.00804 0.000001000.00000 55 D9 0.01265 0.01071 0.000001000.00000 56 D10 -0.01257 -0.01109 0.000001000.00000 57 D11 -0.01178 -0.00236 0.000001000.00000 58 D12 0.00004 0.00031 0.000001000.00000 59 D13 -0.00083 -0.01043 0.000001000.00000 60 D14 -0.00003 -0.00171 0.000001000.00000 61 D15 0.01179 0.00096 0.000001000.00000 62 D16 0.05768 -0.02580 0.000001000.00000 63 D17 0.15919 -0.06095 0.000001000.00000 64 D18 -0.00427 0.06208 0.000001000.00000 65 D19 -0.02079 -0.02902 0.000001000.00000 66 D20 0.08071 -0.06417 0.000001000.00000 67 D21 -0.08275 0.05886 0.000001000.00000 68 D22 0.00014 -0.00746 0.000001000.00000 69 D23 -0.00529 0.00277 0.000001000.00000 70 D24 0.01793 0.00100 0.000001000.00000 71 D25 -0.01069 -0.02092 0.000001000.00000 72 D26 -0.01612 -0.01069 0.000001000.00000 73 D27 0.00710 -0.01246 0.000001000.00000 74 D28 -0.00155 -0.02260 0.000001000.00000 75 D29 -0.00698 -0.01237 0.000001000.00000 76 D30 0.01625 -0.01414 0.000001000.00000 77 D31 -0.05732 0.03781 0.000001000.00000 78 D32 0.02112 0.05445 0.000001000.00000 79 D33 -0.00602 -0.05423 0.000001000.00000 80 D34 0.07242 -0.03759 0.000001000.00000 81 D35 -0.14899 0.06784 0.000001000.00000 82 D36 -0.07055 0.08448 0.000001000.00000 83 D37 -0.04981 0.06286 0.000001000.00000 84 D38 0.01163 -0.10054 0.000001000.00000 85 D39 -0.15348 0.10019 0.000001000.00000 86 D40 -0.13249 0.04915 0.000001000.00000 87 D41 -0.07105 -0.11425 0.000001000.00000 88 D42 -0.23616 0.08647 0.000001000.00000 RFO step: Lambda0=4.388077132D-06 Lambda=-1.45594000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228110 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 -0.00077 0.00000 0.00033 0.00033 2.61136 R2 4.04369 0.00039 0.00000 -0.00584 -0.00584 4.03785 R3 2.02941 0.00000 0.00000 0.00006 0.00006 2.02947 R4 2.03008 -0.00004 0.00000 0.00004 0.00004 2.03012 R5 2.61226 -0.00040 0.00000 -0.00154 -0.00154 2.61072 R6 2.03425 -0.00014 0.00000 -0.00018 -0.00018 2.03407 R7 4.03866 -0.00035 0.00000 0.00069 0.00069 4.03935 R8 2.02944 0.00002 0.00000 -0.00001 -0.00001 2.02943 R9 2.03029 -0.00002 0.00000 -0.00011 -0.00011 2.03018 R10 2.61222 -0.00030 0.00000 -0.00142 -0.00142 2.61080 R11 2.03009 0.00004 0.00000 0.00001 0.00001 2.03009 R12 2.02963 -0.00001 0.00000 -0.00008 -0.00008 2.02954 R13 2.61132 -0.00089 0.00000 -0.00001 -0.00001 2.61132 R14 2.03433 -0.00010 0.00000 -0.00017 -0.00017 2.03415 R15 2.02999 -0.00002 0.00000 0.00007 0.00007 2.03007 R16 2.02958 -0.00002 0.00000 -0.00002 -0.00002 2.02956 A1 1.80383 0.00001 0.00000 0.00080 0.00080 1.80463 A2 2.08895 -0.00001 0.00000 -0.00013 -0.00013 2.08881 A3 2.07388 0.00000 0.00000 -0.00034 -0.00034 2.07354 A4 1.76113 0.00012 0.00000 0.00055 0.00055 1.76168 A5 1.59711 -0.00015 0.00000 0.00023 0.00023 1.59734 A6 2.00212 0.00001 0.00000 -0.00036 -0.00036 2.00177 A7 2.12152 -0.00007 0.00000 -0.00069 -0.00069 2.12083 A8 2.05102 0.00005 0.00000 -0.00009 -0.00009 2.05093 A9 2.05159 -0.00001 0.00000 -0.00041 -0.00041 2.05119 A10 1.80454 0.00013 0.00000 -0.00032 -0.00032 1.80422 A11 2.08951 -0.00006 0.00000 0.00028 0.00028 2.08980 A12 2.07133 0.00005 0.00000 0.00088 0.00088 2.07221 A13 1.76644 -0.00010 0.00000 -0.00166 -0.00166 1.76479 A14 1.59870 -0.00016 0.00000 -0.00203 -0.00203 1.59667 A15 2.00008 0.00007 0.00000 0.00090 0.00090 2.00097 A16 1.80593 0.00009 0.00000 -0.00083 -0.00083 1.80510 A17 1.59576 -0.00008 0.00000 -0.00089 -0.00089 1.59487 A18 1.76873 -0.00015 0.00000 -0.00231 -0.00231 1.76642 A19 2.07471 0.00002 0.00000 -0.00014 -0.00014 2.07457 A20 2.08610 -0.00002 0.00000 0.00123 0.00122 2.08732 A21 1.99983 0.00007 0.00000 0.00097 0.00097 2.00080 A22 2.12604 -0.00011 0.00000 -0.00227 -0.00228 2.12376 A23 2.04976 0.00003 0.00000 0.00056 0.00056 2.05032 A24 2.04942 0.00003 0.00000 0.00049 0.00049 2.04991 A25 1.80487 0.00000 0.00000 0.00032 0.00031 1.80518 A26 1.59620 -0.00016 0.00000 0.00053 0.00053 1.59674 A27 1.76222 0.00011 0.00000 0.00020 0.00020 1.76242 A28 2.07678 -0.00001 0.00000 -0.00134 -0.00134 2.07544 A29 2.08606 0.00000 0.00000 0.00082 0.00082 2.08688 A30 2.00159 0.00003 0.00000 -0.00007 -0.00007 2.00152 D1 1.13267 -0.00014 0.00000 -0.00026 -0.00026 1.13241 D2 -1.63754 -0.00004 0.00000 0.00338 0.00338 -1.63416 D3 3.07080 0.00001 0.00000 0.00092 0.00092 3.07172 D4 0.30059 0.00012 0.00000 0.00457 0.00457 0.30516 D5 -0.60032 0.00003 0.00000 -0.00090 -0.00090 -0.60122 D6 2.91266 0.00013 0.00000 0.00274 0.00274 2.91540 D7 -0.00249 0.00004 0.00000 0.00106 0.00106 -0.00143 D8 -2.10206 0.00010 0.00000 0.00225 0.00225 -2.09982 D9 2.16536 0.00009 0.00000 0.00217 0.00217 2.16753 D10 -2.17266 -0.00001 0.00000 0.00066 0.00066 -2.17200 D11 2.01096 0.00005 0.00000 0.00185 0.00185 2.01280 D12 -0.00480 0.00004 0.00000 0.00177 0.00177 -0.00303 D13 2.09415 0.00000 0.00000 0.00090 0.00090 2.09505 D14 -0.00542 0.00006 0.00000 0.00209 0.00209 -0.00333 D15 -2.02118 0.00005 0.00000 0.00202 0.00202 -2.01917 D16 -1.13455 0.00011 0.00000 0.00126 0.00126 -1.13329 D17 -3.08008 0.00018 0.00000 0.00342 0.00342 -3.07666 D18 0.59991 0.00001 0.00000 -0.00104 -0.00104 0.59886 D19 1.63555 0.00002 0.00000 -0.00232 -0.00232 1.63322 D20 -0.30999 0.00008 0.00000 -0.00017 -0.00016 -0.31015 D21 -2.91318 -0.00008 0.00000 -0.00463 -0.00463 -2.91781 D22 0.00543 -0.00005 0.00000 -0.00183 -0.00183 0.00360 D23 2.10290 -0.00003 0.00000 -0.00237 -0.00237 2.10052 D24 -2.16565 0.00001 0.00000 -0.00186 -0.00186 -2.16752 D25 2.17876 -0.00010 0.00000 -0.00235 -0.00235 2.17640 D26 -2.00697 -0.00008 0.00000 -0.00289 -0.00289 -2.00986 D27 0.00767 -0.00005 0.00000 -0.00238 -0.00238 0.00529 D28 -2.08913 -0.00008 0.00000 -0.00211 -0.00211 -2.09124 D29 0.00833 -0.00006 0.00000 -0.00265 -0.00265 0.00568 D30 2.02297 -0.00003 0.00000 -0.00214 -0.00214 2.02083 D31 1.12460 0.00002 0.00000 0.00239 0.00238 1.12699 D32 -1.64841 0.00016 0.00000 0.00599 0.00598 -1.64242 D33 -0.60830 0.00004 0.00000 0.00398 0.00398 -0.60432 D34 2.90187 0.00019 0.00000 0.00758 0.00758 2.90945 D35 3.07232 -0.00012 0.00000 -0.00049 -0.00049 3.07183 D36 0.29931 0.00002 0.00000 0.00311 0.00311 0.30242 D37 -1.12558 0.00006 0.00000 -0.00253 -0.00253 -1.12811 D38 0.60791 -0.00013 0.00000 -0.00215 -0.00215 0.60576 D39 -3.06443 -0.00008 0.00000 -0.00339 -0.00339 -3.06782 D40 1.64749 -0.00009 0.00000 -0.00612 -0.00612 1.64138 D41 -2.90220 -0.00028 0.00000 -0.00574 -0.00574 -2.90794 D42 -0.29136 -0.00023 0.00000 -0.00698 -0.00698 -0.29833 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.010012 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-5.086706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655502 1.349847 -2.289665 2 6 0 1.359699 0.494658 -1.463632 3 6 0 0.718328 -0.454783 -0.691727 4 6 0 -0.432375 0.716060 0.677229 5 6 0 -0.139514 2.016017 0.312415 6 6 0 -0.496533 2.520990 -0.923322 7 1 0 1.177241 2.119043 -2.827707 8 1 0 2.347703 0.796636 -1.161546 9 1 0 0.656275 2.512692 0.840366 10 1 0 -1.415271 2.192589 -1.372901 11 1 0 -0.192590 3.513753 -1.198109 12 1 0 -0.232964 0.987782 -2.773027 13 1 0 1.287545 -1.064358 -0.015165 14 1 0 -0.167537 -0.922923 -1.079371 15 1 0 -1.346613 0.272906 0.328143 16 1 0 -0.083098 0.338226 1.619937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381873 0.000000 3 C 2.411233 1.381533 0.000000 4 C 3.222984 2.800685 2.137530 0.000000 5 C 2.801188 2.777862 2.801616 1.381574 0.000000 6 C 2.136739 2.800635 3.222538 2.413225 1.381849 7 H 1.073948 2.128995 3.376033 4.104121 3.406586 8 H 2.107661 1.076382 2.107520 3.334130 3.137786 9 H 3.339057 3.142558 3.340220 2.107050 1.076428 10 H 2.416355 3.254484 3.467683 2.710952 2.121090 11 H 2.567731 3.405149 4.103105 3.376607 2.127842 12 H 1.074292 2.119968 2.705136 3.466679 3.253606 13 H 3.376569 2.129271 1.073930 2.570491 3.410648 14 H 2.703273 2.118877 1.074327 2.417033 3.251957 15 H 3.467158 3.253268 2.415294 1.074280 2.120323 16 H 4.105350 3.408010 2.571952 1.073989 2.127858 6 7 8 9 10 6 C 0.000000 7 H 2.567054 0.000000 8 H 3.334640 2.427928 0.000000 9 H 2.107043 3.725738 3.132639 0.000000 10 H 1.074266 2.973717 4.019120 3.048331 0.000000 11 H 1.073996 2.545043 3.719831 2.424474 1.808584 12 H 2.416940 1.808707 3.048483 4.021530 2.193117 13 H 4.106386 4.249307 2.429285 3.731718 4.444814 14 H 3.463109 3.757481 3.047961 4.020883 3.368889 15 H 2.709738 4.442686 4.017640 3.048044 2.565823 16 H 3.376915 4.953918 3.722308 2.425429 3.764363 11 12 13 14 15 11 H 0.000000 12 H 2.976999 0.000000 13 H 4.954721 3.758861 0.000000 14 H 4.438335 2.554123 1.808260 0.000000 15 H 3.763549 3.371723 2.974041 2.191192 0.000000 16 H 4.247039 4.443255 2.553323 2.980586 1.808167 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 -1.069201 -1.205382 -0.178170 2 6 0 -1.388324 0.000656 0.416141 3 6 0 -1.068829 1.205851 -0.178888 4 6 0 1.068701 1.206465 -0.177903 5 6 0 1.389536 -0.000466 0.412970 6 6 0 1.067537 -1.206760 -0.179212 7 1 0 -1.273297 -2.123853 0.339633 8 1 0 -1.561812 0.000927 1.478450 9 1 0 1.570823 -0.001292 1.474022 10 1 0 1.094829 -1.283175 -1.250409 11 1 0 1.271745 -2.123830 0.341124 12 1 0 -1.098282 -1.278193 -1.249597 13 1 0 -1.276359 2.125451 0.335498 14 1 0 -1.096152 1.275929 -1.250579 15 1 0 1.095029 1.282648 -1.249155 16 1 0 1.276956 2.123206 0.341390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356586 3.7644903 2.3831469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8971188543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602796460 A.U. after 10 cycles Convg = 0.4061D-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 0.000281719 0.000060686 0.000198238 2 6 -0.000327556 -0.000085951 -0.000234817 3 6 0.000219061 -0.000167194 -0.000248281 4 6 -0.000241749 0.000254233 0.000246467 5 6 -0.000382607 0.000107958 -0.000004148 6 6 0.000219919 0.000094686 0.000202200 7 1 0.000071623 -0.000107272 -0.000058483 8 1 -0.000016621 -0.000076120 -0.000079108 9 1 0.000111381 -0.000147167 -0.000144135 10 1 0.000050847 -0.000106494 0.000024767 11 1 -0.000194039 0.000062715 0.000075181 12 1 0.000040664 0.000017719 -0.000019926 13 1 0.000073585 0.000158405 0.000086793 14 1 0.000012240 -0.000045407 0.000071432 15 1 0.000026573 0.000018974 -0.000078294 16 1 0.000054959 -0.000039770 -0.000037889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382607 RMS 0.000149986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258666 RMS 0.000080155 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11159 0.00511 0.01118 0.01585 0.01809 Eigenvalues --- 0.02693 0.03742 0.03840 0.05028 0.05526 Eigenvalues --- 0.06179 0.06205 0.06307 0.06783 0.07120 Eigenvalues --- 0.07726 0.07997 0.08255 0.08404 0.08590 Eigenvalues --- 0.09942 0.10295 0.14581 0.14953 0.15705 Eigenvalues --- 0.15902 0.19201 0.26845 0.34717 0.35463 Eigenvalues --- 0.36900 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37242 0.37323 Eigenvalues --- 0.37668 0.548441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.60764 -0.54345 -0.20318 -0.18928 0.15749 R10 D41 D38 A10 D4 1 0.15698 -0.12031 -0.11185 0.10871 -0.10616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05183 -0.20318 0.00003 -0.11159 2 R2 -0.56913 0.60764 -0.00004 0.00511 3 R3 0.00005 -0.00596 0.00010 0.01118 4 R4 0.00005 -0.00808 -0.00011 0.01585 5 R5 -0.05349 0.15749 0.00002 0.01809 6 R6 0.00007 0.00493 0.00013 0.02693 7 R7 0.56066 -0.54345 0.00017 0.03742 8 R8 0.00005 -0.00226 0.00000 0.03840 9 R9 0.00005 -0.00035 0.00000 0.05028 10 R10 -0.05338 0.15698 0.00004 0.05526 11 R11 0.00005 -0.00116 0.00000 0.06179 12 R12 0.00005 -0.00186 -0.00002 0.06205 13 R13 0.05199 -0.18928 -0.00003 0.06307 14 R14 0.00007 0.00547 0.00004 0.06783 15 R15 0.00005 -0.00827 -0.00006 0.07120 16 R16 0.00005 -0.00501 -0.00002 0.07726 17 A1 0.11104 -0.08602 -0.00004 0.07997 18 A2 -0.04276 0.04146 -0.00001 0.08255 19 A3 -0.01922 0.03029 -0.00003 0.08404 20 A4 0.03678 -0.00082 -0.00001 0.08590 21 A5 0.00141 -0.09289 0.00002 0.09942 22 A6 -0.01596 0.01946 -0.00005 0.10295 23 A7 -0.01288 -0.01531 0.00016 0.14581 24 A8 0.00384 -0.00044 0.00001 0.14953 25 A9 -0.01721 0.01590 0.00019 0.15705 26 A10 -0.10122 0.10871 -0.00012 0.15902 27 A11 0.04252 -0.04607 0.00000 0.19201 28 A12 0.01974 -0.00600 0.00042 0.26845 29 A13 -0.04055 -0.02448 -0.00024 0.34717 30 A14 -0.00696 0.02868 0.00011 0.35463 31 A15 0.01546 -0.00614 -0.00001 0.36900 32 A16 -0.10209 0.10242 0.00001 0.37229 33 A17 0.00549 0.03819 0.00002 0.37230 34 A18 -0.02843 -0.02740 0.00000 0.37230 35 A19 0.00953 -0.01406 0.00000 0.37230 36 A20 0.03212 -0.03731 0.00000 0.37230 37 A21 0.02480 -0.00728 0.00000 0.37231 38 A22 -0.01248 -0.01742 0.00000 0.37231 39 A23 -0.01727 0.01424 0.00001 0.37242 40 A24 0.00379 -0.00067 -0.00003 0.37323 41 A25 0.11123 -0.09154 -0.00019 0.37668 42 A26 0.00123 -0.10390 -0.00035 0.54844 43 A27 0.03684 -0.00049 0.000001000.00000 44 A28 -0.01921 0.03553 0.000001000.00000 45 A29 -0.04288 0.04467 0.000001000.00000 46 A30 -0.01595 0.01928 0.000001000.00000 47 D1 0.05085 -0.06038 0.000001000.00000 48 D2 0.13284 -0.06437 0.000001000.00000 49 D3 0.15438 -0.10216 0.000001000.00000 50 D4 0.23636 -0.10616 0.000001000.00000 51 D5 -0.01067 0.09127 0.000001000.00000 52 D6 0.07131 0.08728 0.000001000.00000 53 D7 -0.00001 -0.00183 0.000001000.00000 54 D8 0.00084 0.00692 0.000001000.00000 55 D9 0.01245 0.01082 0.000001000.00000 56 D10 -0.01244 -0.01302 0.000001000.00000 57 D11 -0.01160 -0.00427 0.000001000.00000 58 D12 0.00002 -0.00037 0.000001000.00000 59 D13 -0.00086 -0.01182 0.000001000.00000 60 D14 -0.00002 -0.00307 0.000001000.00000 61 D15 0.01160 0.00083 0.000001000.00000 62 D16 0.05681 -0.03528 0.000001000.00000 63 D17 0.15852 -0.05948 0.000001000.00000 64 D18 -0.00507 0.06137 0.000001000.00000 65 D19 -0.02087 -0.03464 0.000001000.00000 66 D20 0.08084 -0.05883 0.000001000.00000 67 D21 -0.08275 0.06201 0.000001000.00000 68 D22 0.00009 -0.00722 0.000001000.00000 69 D23 -0.00538 0.00627 0.000001000.00000 70 D24 0.01791 0.00430 0.000001000.00000 71 D25 -0.01082 -0.02476 0.000001000.00000 72 D26 -0.01629 -0.01127 0.000001000.00000 73 D27 0.00700 -0.01324 0.000001000.00000 74 D28 -0.00151 -0.02746 0.000001000.00000 75 D29 -0.00698 -0.01397 0.000001000.00000 76 D30 0.01630 -0.01594 0.000001000.00000 77 D31 -0.05653 0.04602 0.000001000.00000 78 D32 0.02113 0.05752 0.000001000.00000 79 D33 -0.00526 -0.05587 0.000001000.00000 80 D34 0.07240 -0.04438 0.000001000.00000 81 D35 -0.14842 0.06609 0.000001000.00000 82 D36 -0.07076 0.07758 0.000001000.00000 83 D37 -0.05095 0.05479 0.000001000.00000 84 D38 0.01075 -0.11185 0.000001000.00000 85 D39 -0.15433 0.09830 0.000001000.00000 86 D40 -0.13286 0.04633 0.000001000.00000 87 D41 -0.07116 -0.12031 0.000001000.00000 88 D42 -0.23624 0.08983 0.000001000.00000 RFO step: Lambda0=9.138521426D-09 Lambda=-5.33842928D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155710 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00023 0.00000 -0.00035 -0.00035 2.61101 R2 4.03785 0.00026 0.00000 0.00123 0.00123 4.03908 R3 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R4 2.03012 -0.00003 0.00000 -0.00006 -0.00006 2.03006 R5 2.61072 -0.00010 0.00000 -0.00029 -0.00029 2.61043 R6 2.03407 -0.00006 0.00000 -0.00004 -0.00004 2.03403 R7 4.03935 0.00025 0.00000 0.00248 0.00248 4.04183 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03018 -0.00002 0.00000 -0.00010 -0.00010 2.03009 R10 2.61080 -0.00009 0.00000 -0.00037 -0.00037 2.61043 R11 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R12 2.02954 0.00000 0.00000 -0.00005 -0.00005 2.02949 R13 2.61132 -0.00021 0.00000 -0.00022 -0.00022 2.61109 R14 2.03415 -0.00006 0.00000 -0.00008 -0.00008 2.03408 R15 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03005 R16 2.02956 -0.00002 0.00000 -0.00007 -0.00007 2.02949 A1 1.80463 0.00001 0.00000 -0.00011 -0.00011 1.80452 A2 2.08881 -0.00004 0.00000 -0.00006 -0.00006 2.08875 A3 2.07354 -0.00002 0.00000 0.00008 0.00008 2.07362 A4 1.76168 0.00013 0.00000 0.00092 0.00092 1.76260 A5 1.59734 -0.00005 0.00000 -0.00097 -0.00097 1.59637 A6 2.00177 0.00000 0.00000 0.00005 0.00005 2.00182 A7 2.12083 0.00017 0.00000 0.00089 0.00089 2.12172 A8 2.05093 -0.00010 0.00000 -0.00045 -0.00045 2.05047 A9 2.05119 -0.00008 0.00000 -0.00054 -0.00054 2.05065 A10 1.80422 0.00001 0.00000 -0.00019 -0.00019 1.80403 A11 2.08980 -0.00004 0.00000 -0.00055 -0.00055 2.08925 A12 2.07221 0.00005 0.00000 0.00122 0.00122 2.07343 A13 1.76479 0.00000 0.00000 -0.00110 -0.00110 1.76369 A14 1.59667 -0.00007 0.00000 -0.00081 -0.00081 1.59586 A15 2.00097 0.00003 0.00000 0.00045 0.00045 2.00142 A16 1.80510 -0.00002 0.00000 -0.00083 -0.00083 1.80428 A17 1.59487 -0.00003 0.00000 0.00031 0.00031 1.59517 A18 1.76642 -0.00002 0.00000 -0.00181 -0.00181 1.76461 A19 2.07457 0.00002 0.00000 -0.00013 -0.00014 2.07444 A20 2.08732 -0.00001 0.00000 0.00080 0.00080 2.08812 A21 2.00080 0.00003 0.00000 0.00054 0.00054 2.00134 A22 2.12376 0.00015 0.00000 -0.00054 -0.00054 2.12322 A23 2.05032 -0.00008 0.00000 0.00005 0.00006 2.05037 A24 2.04991 -0.00009 0.00000 0.00029 0.00029 2.05021 A25 1.80518 -0.00001 0.00000 -0.00043 -0.00043 1.80476 A26 1.59674 -0.00004 0.00000 -0.00078 -0.00078 1.59595 A27 1.76242 0.00012 0.00000 0.00075 0.00075 1.76317 A28 2.07544 -0.00003 0.00000 -0.00079 -0.00079 2.07464 A29 2.08688 -0.00001 0.00000 0.00083 0.00083 2.08771 A30 2.00152 0.00000 0.00000 0.00015 0.00015 2.00168 D1 1.13241 -0.00011 0.00000 0.00012 0.00012 1.13252 D2 -1.63416 -0.00008 0.00000 0.00054 0.00054 -1.63362 D3 3.07172 0.00005 0.00000 0.00115 0.00115 3.07288 D4 0.30516 0.00008 0.00000 0.00158 0.00158 0.30674 D5 -0.60122 -0.00006 0.00000 0.00131 0.00131 -0.59991 D6 2.91540 -0.00003 0.00000 0.00173 0.00173 2.91714 D7 -0.00143 0.00002 0.00000 -0.00029 -0.00030 -0.00173 D8 -2.09982 0.00006 0.00000 0.00083 0.00083 -2.09898 D9 2.16753 0.00005 0.00000 0.00076 0.00076 2.16830 D10 -2.17200 -0.00001 0.00000 -0.00057 -0.00057 -2.17257 D11 2.01280 0.00004 0.00000 0.00056 0.00056 2.01336 D12 -0.00303 0.00003 0.00000 0.00049 0.00049 -0.00255 D13 2.09505 -0.00001 0.00000 -0.00051 -0.00051 2.09454 D14 -0.00333 0.00003 0.00000 0.00061 0.00061 -0.00272 D15 -2.01917 0.00002 0.00000 0.00054 0.00054 -2.01862 D16 -1.13329 0.00012 0.00000 0.00150 0.00150 -1.13179 D17 -3.07666 0.00013 0.00000 0.00327 0.00327 -3.07339 D18 0.59886 0.00005 0.00000 0.00083 0.00083 0.59969 D19 1.63322 0.00008 0.00000 0.00109 0.00110 1.63432 D20 -0.31015 0.00009 0.00000 0.00287 0.00287 -0.30729 D21 -2.91781 0.00001 0.00000 0.00042 0.00042 -2.91739 D22 0.00360 -0.00002 0.00000 -0.00287 -0.00287 0.00073 D23 2.10052 -0.00001 0.00000 -0.00306 -0.00306 2.09746 D24 -2.16752 0.00000 0.00000 -0.00265 -0.00266 -2.17017 D25 2.17640 -0.00007 0.00000 -0.00402 -0.00402 2.17239 D26 -2.00986 -0.00006 0.00000 -0.00421 -0.00421 -2.01407 D27 0.00529 -0.00004 0.00000 -0.00380 -0.00380 0.00149 D28 -2.09124 -0.00006 0.00000 -0.00388 -0.00388 -2.09512 D29 0.00568 -0.00004 0.00000 -0.00407 -0.00407 0.00162 D30 2.02083 -0.00003 0.00000 -0.00366 -0.00366 2.01717 D31 1.12699 -0.00006 0.00000 0.00282 0.00282 1.12981 D32 -1.64242 0.00003 0.00000 0.00335 0.00335 -1.63907 D33 -0.60432 -0.00002 0.00000 0.00300 0.00300 -0.60133 D34 2.90945 0.00007 0.00000 0.00352 0.00352 2.91298 D35 3.07183 -0.00011 0.00000 0.00037 0.00037 3.07220 D36 0.30242 -0.00002 0.00000 0.00089 0.00089 0.30332 D37 -1.12811 0.00006 0.00000 -0.00145 -0.00145 -1.12957 D38 0.60576 0.00000 0.00000 -0.00291 -0.00291 0.60285 D39 -3.06782 -0.00008 0.00000 -0.00248 -0.00248 -3.07030 D40 1.64138 -0.00003 0.00000 -0.00203 -0.00203 1.63935 D41 -2.90794 -0.00009 0.00000 -0.00348 -0.00348 -2.91142 D42 -0.29833 -0.00017 0.00000 -0.00305 -0.00305 -0.30138 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004678 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-2.665029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655318 1.349829 -2.289853 2 6 0 1.359430 0.494614 -1.464084 3 6 0 0.719195 -0.454968 -0.691679 4 6 0 -0.433905 0.716484 0.676791 5 6 0 -0.138884 2.015907 0.312556 6 6 0 -0.496257 2.521605 -0.922650 7 1 0 1.177286 2.118211 -2.828802 8 1 0 2.347338 0.796983 -1.162155 9 1 0 0.658605 2.510586 0.839732 10 1 0 -1.414832 2.192300 -1.371878 11 1 0 -0.193246 3.514596 -1.197491 12 1 0 -0.233989 0.988402 -2.772079 13 1 0 1.289320 -1.061883 -0.013502 14 1 0 -0.166385 -0.924797 -1.077784 15 1 0 -1.347973 0.274495 0.325862 16 1 0 -0.085223 0.336772 1.618933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381688 0.000000 3 C 2.411542 1.381382 0.000000 4 C 3.223121 2.801540 2.138844 0.000000 5 C 2.801240 2.777720 2.801787 1.381378 0.000000 6 C 2.137388 2.800968 3.223455 2.412583 1.381730 7 H 1.073931 2.128779 3.376151 4.104870 3.407477 8 H 2.107196 1.076360 2.107031 3.335194 3.137172 9 H 3.337914 3.140520 3.338173 2.106877 1.076388 10 H 2.416187 3.253794 3.467675 2.708743 2.120489 11 H 2.568955 3.406195 4.104368 3.376429 2.128207 12 H 1.074262 2.119826 2.705539 3.465344 3.252658 13 H 3.376402 2.128799 1.073924 2.570720 3.408646 14 H 2.705223 2.119449 1.074275 2.417417 3.252928 15 H 3.465760 3.253059 2.416753 1.074256 2.120045 16 H 4.105276 3.408362 2.571550 1.073961 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.568441 0.000000 8 H 3.334325 2.427423 0.000000 9 H 2.107088 3.725739 3.129825 0.000000 10 H 1.074256 2.974424 4.018062 3.048223 0.000000 11 H 1.073957 2.547435 3.720382 2.425688 1.808632 12 H 2.416585 1.808697 3.048237 4.019819 2.191878 13 H 4.105633 4.248702 2.427795 3.726707 4.443797 14 H 3.465626 3.759177 3.048023 4.019867 3.370668 15 H 2.708082 4.441636 4.017775 3.048036 2.562180 16 H 3.376698 4.954776 3.723385 2.426088 3.762418 11 12 13 14 15 11 H 0.000000 12 H 2.977020 0.000000 13 H 4.954189 3.759506 0.000000 14 H 4.441087 2.556469 1.808471 0.000000 15 H 3.761948 3.368660 2.975968 2.191956 0.000000 16 H 4.247643 4.441592 2.551558 2.978326 1.808438 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 -1.068480 -1.206063 -0.178831 2 6 0 -1.388624 -0.000473 0.415411 3 6 0 -1.070113 1.205479 -0.178261 4 6 0 1.068730 1.206579 -0.178776 5 6 0 1.389095 0.000597 0.413827 6 6 0 1.068908 -1.206004 -0.178434 7 1 0 -1.273272 -2.124726 0.338320 8 1 0 -1.562184 -0.000872 1.477686 9 1 0 1.567639 0.000743 1.475303 10 1 0 1.096129 -1.281323 -1.249701 11 1 0 1.274161 -2.123258 0.341085 12 1 0 -1.095747 -1.278472 -1.250303 13 1 0 -1.276328 2.123975 0.338607 14 1 0 -1.097335 1.277997 -1.249741 15 1 0 1.094620 1.280856 -1.250148 16 1 0 1.275229 2.124385 0.339282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360480 3.7633474 2.3828732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8943556298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800174 A.U. after 10 cycles Convg = 0.3626D-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 0.000073727 0.000157159 0.000099740 2 6 -0.000208990 -0.000137511 -0.000056802 3 6 0.000210256 -0.000130975 -0.000144262 4 6 -0.000115659 0.000209176 0.000221042 5 6 -0.000322883 0.000024305 0.000076666 6 6 0.000197855 0.000018136 -0.000009946 7 1 0.000047963 -0.000056984 -0.000028909 8 1 0.000029684 -0.000085246 -0.000095240 9 1 0.000040530 -0.000063029 -0.000066555 10 1 -0.000005064 -0.000004827 0.000037250 11 1 -0.000109076 0.000043862 0.000060251 12 1 0.000059006 -0.000016709 -0.000085703 13 1 0.000056046 0.000066370 0.000016041 14 1 0.000010703 -0.000029049 0.000027053 15 1 0.000010332 0.000002925 -0.000033860 16 1 0.000025571 0.000002396 -0.000016765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322883 RMS 0.000104053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285606 RMS 0.000059613 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10452 0.00710 0.01020 0.01674 0.01882 Eigenvalues --- 0.02201 0.03597 0.03836 0.05027 0.05455 Eigenvalues --- 0.06184 0.06209 0.06306 0.06852 0.07045 Eigenvalues --- 0.07700 0.07978 0.08254 0.08427 0.08579 Eigenvalues --- 0.09945 0.10292 0.13793 0.14947 0.15213 Eigenvalues --- 0.15846 0.19199 0.25089 0.34626 0.35435 Eigenvalues --- 0.36892 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37242 0.37321 Eigenvalues --- 0.37564 0.553151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.59286 -0.56068 -0.20251 -0.18620 0.16120 R10 D41 A10 D3 A16 1 0.16050 -0.11589 0.11285 -0.10874 0.10846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05192 -0.20251 -0.00013 -0.10452 2 R2 -0.56878 0.59286 -0.00009 0.00710 3 R3 0.00004 -0.00638 0.00005 0.01020 4 R4 0.00005 -0.00895 -0.00001 0.01674 5 R5 -0.05350 0.16120 -0.00005 0.01882 6 R6 0.00007 0.00527 0.00013 0.02201 7 R7 0.56095 -0.56068 0.00002 0.03597 8 R8 0.00004 -0.00244 0.00000 0.03836 9 R9 0.00005 -0.00047 -0.00001 0.05027 10 R10 -0.05327 0.16050 -0.00005 0.05455 11 R11 0.00005 -0.00171 0.00000 0.06184 12 R12 0.00004 -0.00180 -0.00001 0.06209 13 R13 0.05201 -0.18620 -0.00001 0.06306 14 R14 0.00007 0.00561 -0.00001 0.06852 15 R15 0.00005 -0.00918 0.00001 0.07045 16 R16 0.00004 -0.00525 -0.00001 0.07700 17 A1 0.11092 -0.08158 0.00002 0.07978 18 A2 -0.04291 0.04037 0.00001 0.08254 19 A3 -0.01911 0.02770 0.00001 0.08427 20 A4 0.03684 0.00132 -0.00001 0.08579 21 A5 0.00151 -0.08905 0.00000 0.09945 22 A6 -0.01590 0.01771 -0.00002 0.10292 23 A7 -0.01278 -0.01516 0.00029 0.13793 24 A8 0.00383 -0.00311 0.00000 0.14947 25 A9 -0.01723 0.01636 0.00012 0.15213 26 A10 -0.10144 0.11285 0.00001 0.15846 27 A11 0.04236 -0.04504 0.00000 0.19199 28 A12 0.01959 -0.00968 0.00037 0.25089 29 A13 -0.04056 -0.01888 -0.00008 0.34626 30 A14 -0.00667 0.02836 0.00006 0.35435 31 A15 0.01539 -0.00835 -0.00001 0.36892 32 A16 -0.10224 0.10846 0.00001 0.37228 33 A17 0.00559 0.03507 0.00000 0.37229 34 A18 -0.02836 -0.02050 0.00000 0.37230 35 A19 0.00946 -0.01379 0.00000 0.37230 36 A20 0.03190 -0.04002 -0.00001 0.37230 37 A21 0.02477 -0.00976 -0.00001 0.37230 38 A22 -0.01255 -0.01142 0.00000 0.37232 39 A23 -0.01717 0.01011 0.00000 0.37242 40 A24 0.00380 -0.00654 -0.00002 0.37321 41 A25 0.11100 -0.08655 -0.00008 0.37564 42 A26 0.00153 -0.10260 -0.00011 0.55315 43 A27 0.03676 0.00059 0.000001000.00000 44 A28 -0.01922 0.03676 0.000001000.00000 45 A29 -0.04286 0.04141 0.000001000.00000 46 A30 -0.01590 0.01745 0.000001000.00000 47 D1 0.05115 -0.07223 0.000001000.00000 48 D2 0.13286 -0.07014 0.000001000.00000 49 D3 0.15462 -0.10874 0.000001000.00000 50 D4 0.23633 -0.10665 0.000001000.00000 51 D5 -0.01044 0.07305 0.000001000.00000 52 D6 0.07127 0.07513 0.000001000.00000 53 D7 -0.00011 0.00400 0.000001000.00000 54 D8 0.00086 0.01001 0.000001000.00000 55 D9 0.01238 0.01541 0.000001000.00000 56 D10 -0.01250 -0.00857 0.000001000.00000 57 D11 -0.01153 -0.00257 0.000001000.00000 58 D12 -0.00001 0.00283 0.000001000.00000 59 D13 -0.00099 -0.00665 0.000001000.00000 60 D14 -0.00002 -0.00064 0.000001000.00000 61 D15 0.01150 0.00475 0.000001000.00000 62 D16 0.05646 -0.03416 0.000001000.00000 63 D17 0.15827 -0.06866 0.000001000.00000 64 D18 -0.00540 0.06352 0.000001000.00000 65 D19 -0.02094 -0.04024 0.000001000.00000 66 D20 0.08087 -0.07474 0.000001000.00000 67 D21 -0.08280 0.05744 0.000001000.00000 68 D22 0.00010 0.00855 0.000001000.00000 69 D23 -0.00543 0.02236 0.000001000.00000 70 D24 0.01785 0.01791 0.000001000.00000 71 D25 -0.01084 -0.00399 0.000001000.00000 72 D26 -0.01637 0.00983 0.000001000.00000 73 D27 0.00691 0.00537 0.000001000.00000 74 D28 -0.00148 -0.00836 0.000001000.00000 75 D29 -0.00701 0.00545 0.000001000.00000 76 D30 0.01627 0.00100 0.000001000.00000 77 D31 -0.05620 0.02340 0.000001000.00000 78 D32 0.02116 0.04825 0.000001000.00000 79 D33 -0.00497 -0.07844 0.000001000.00000 80 D34 0.07239 -0.05359 0.000001000.00000 81 D35 -0.14823 0.05507 0.000001000.00000 82 D36 -0.07087 0.07992 0.000001000.00000 83 D37 -0.05138 0.06710 0.000001000.00000 84 D38 0.01040 -0.09443 0.000001000.00000 85 D39 -0.15468 0.10742 0.000001000.00000 86 D40 -0.13300 0.04564 0.000001000.00000 87 D41 -0.07122 -0.11589 0.000001000.00000 88 D42 -0.23630 0.08596 0.000001000.00000 RFO step: Lambda0=1.534111571D-07 Lambda=-3.65411705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173340 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 0.00000 0.00000 -0.00027 -0.00027 2.61074 R2 4.03908 0.00016 0.00000 0.00339 0.00339 4.04246 R3 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R4 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R5 2.61043 -0.00006 0.00000 0.00016 0.00016 2.61059 R6 2.03403 -0.00002 0.00000 0.00003 0.00003 2.03406 R7 4.04183 0.00029 0.00000 0.00196 0.00196 4.04379 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02945 R9 2.03009 -0.00001 0.00000 -0.00003 -0.00003 2.03006 R10 2.61043 -0.00007 0.00000 0.00007 0.00007 2.61049 R11 2.03005 0.00000 0.00000 0.00003 0.00003 2.03008 R12 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 R13 2.61109 -0.00003 0.00000 -0.00032 -0.00032 2.61077 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80452 0.00000 0.00000 -0.00014 -0.00014 1.80438 A2 2.08875 -0.00003 0.00000 -0.00041 -0.00041 2.08834 A3 2.07362 -0.00001 0.00000 0.00054 0.00054 2.07415 A4 1.76260 0.00009 0.00000 0.00095 0.00095 1.76355 A5 1.59637 0.00001 0.00000 -0.00098 -0.00098 1.59539 A6 2.00182 -0.00001 0.00000 -0.00003 -0.00003 2.00178 A7 2.12172 0.00016 0.00000 0.00159 0.00159 2.12331 A8 2.05047 -0.00008 0.00000 -0.00044 -0.00044 2.05004 A9 2.05065 -0.00008 0.00000 -0.00064 -0.00064 2.05000 A10 1.80403 -0.00002 0.00000 0.00035 0.00035 1.80438 A11 2.08925 -0.00004 0.00000 -0.00112 -0.00112 2.08813 A12 2.07343 0.00003 0.00000 0.00099 0.00100 2.07443 A13 1.76369 0.00005 0.00000 0.00028 0.00028 1.76397 A14 1.59586 -0.00005 0.00000 -0.00049 -0.00049 1.59537 A15 2.00142 0.00001 0.00000 0.00010 0.00010 2.00152 A16 1.80428 -0.00001 0.00000 -0.00012 -0.00012 1.80416 A17 1.59517 -0.00004 0.00000 0.00043 0.00043 1.59560 A18 1.76461 0.00002 0.00000 -0.00071 -0.00071 1.76390 A19 2.07444 0.00002 0.00000 -0.00035 -0.00035 2.07409 A20 2.08812 -0.00002 0.00000 0.00034 0.00034 2.08846 A21 2.00134 0.00002 0.00000 0.00022 0.00022 2.00155 A22 2.12322 0.00015 0.00000 0.00015 0.00015 2.12337 A23 2.05037 -0.00008 0.00000 -0.00018 -0.00018 2.05019 A24 2.05021 -0.00009 0.00000 0.00000 0.00000 2.05020 A25 1.80476 0.00001 0.00000 -0.00012 -0.00012 1.80464 A26 1.59595 -0.00001 0.00000 -0.00098 -0.00098 1.59497 A27 1.76317 0.00009 0.00000 0.00102 0.00102 1.76419 A28 2.07464 -0.00001 0.00000 -0.00027 -0.00027 2.07438 A29 2.08771 -0.00003 0.00000 0.00023 0.00023 2.08794 A30 2.00168 0.00000 0.00000 0.00004 0.00004 2.00172 D1 1.13252 -0.00008 0.00000 -0.00094 -0.00094 1.13158 D2 -1.63362 -0.00007 0.00000 -0.00229 -0.00229 -1.63591 D3 3.07288 0.00002 0.00000 -0.00005 -0.00005 3.07283 D4 0.30674 0.00003 0.00000 -0.00140 -0.00140 0.30534 D5 -0.59991 -0.00009 0.00000 0.00013 0.00013 -0.59978 D6 2.91714 -0.00008 0.00000 -0.00122 -0.00122 2.91591 D7 -0.00173 0.00001 0.00000 -0.00050 -0.00050 -0.00223 D8 -2.09898 0.00003 0.00000 0.00008 0.00008 -2.09890 D9 2.16830 0.00002 0.00000 0.00014 0.00014 2.16843 D10 -2.17257 0.00001 0.00000 -0.00039 -0.00039 -2.17297 D11 2.01336 0.00002 0.00000 0.00019 0.00019 2.01355 D12 -0.00255 0.00001 0.00000 0.00024 0.00024 -0.00230 D13 2.09454 0.00000 0.00000 -0.00025 -0.00025 2.09429 D14 -0.00272 0.00002 0.00000 0.00033 0.00033 -0.00239 D15 -2.01862 0.00001 0.00000 0.00039 0.00039 -2.01823 D16 -1.13179 0.00009 0.00000 0.00239 0.00239 -1.12939 D17 -3.07339 0.00005 0.00000 0.00233 0.00233 -3.07107 D18 0.59969 0.00004 0.00000 0.00234 0.00234 0.60204 D19 1.63432 0.00008 0.00000 0.00379 0.00379 1.63811 D20 -0.30729 0.00004 0.00000 0.00372 0.00372 -0.30356 D21 -2.91739 0.00002 0.00000 0.00374 0.00374 -2.91365 D22 0.00073 -0.00001 0.00000 -0.00287 -0.00287 -0.00214 D23 2.09746 0.00000 0.00000 -0.00313 -0.00313 2.09433 D24 -2.17017 0.00001 0.00000 -0.00290 -0.00290 -2.17307 D25 2.17239 -0.00003 0.00000 -0.00385 -0.00385 2.16854 D26 -2.01407 -0.00003 0.00000 -0.00411 -0.00411 -2.01817 D27 0.00149 -0.00002 0.00000 -0.00387 -0.00387 -0.00239 D28 -2.09512 -0.00002 0.00000 -0.00382 -0.00382 -2.09894 D29 0.00162 -0.00002 0.00000 -0.00408 -0.00408 -0.00247 D30 2.01717 -0.00001 0.00000 -0.00385 -0.00385 2.01332 D31 1.12981 -0.00008 0.00000 0.00157 0.00157 1.13138 D32 -1.63907 -0.00001 0.00000 0.00166 0.00166 -1.63742 D33 -0.60133 -0.00003 0.00000 0.00125 0.00125 -0.60008 D34 2.91298 0.00004 0.00000 0.00133 0.00133 2.91431 D35 3.07220 -0.00007 0.00000 0.00077 0.00077 3.07297 D36 0.30332 0.00000 0.00000 0.00086 0.00086 0.30417 D37 -1.12957 0.00006 0.00000 0.00013 0.00013 -1.12944 D38 0.60285 0.00006 0.00000 -0.00120 -0.00120 0.60165 D39 -3.07030 -0.00004 0.00000 -0.00117 -0.00117 -3.07147 D40 1.63935 0.00000 0.00000 0.00001 0.00001 1.63936 D41 -2.91142 -0.00001 0.00000 -0.00132 -0.00132 -2.91274 D42 -0.30138 -0.00011 0.00000 -0.00129 -0.00129 -0.30268 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005897 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-1.750485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655342 1.349647 -2.290620 2 6 0 1.359014 0.494041 -1.465122 3 6 0 0.720170 -0.455280 -0.691097 4 6 0 -0.435274 0.716641 0.676614 5 6 0 -0.139371 2.016070 0.312986 6 6 0 -0.496286 2.522719 -0.921773 7 1 0 1.178152 2.117145 -2.829996 8 1 0 2.347933 0.795238 -1.165275 9 1 0 0.658525 2.509766 0.840430 10 1 0 -1.414578 2.193352 -1.371508 11 1 0 -0.193580 3.516006 -1.195776 12 1 0 -0.234834 0.989581 -2.772244 13 1 0 1.292250 -1.059788 -0.012396 14 1 0 -0.164872 -0.927520 -1.075444 15 1 0 -1.349185 0.275355 0.324345 16 1 0 -0.087607 0.336160 1.618794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412558 1.381465 0.000000 4 C 3.224068 2.802865 2.139879 0.000000 5 C 2.802580 2.779100 2.802600 1.381412 0.000000 6 C 2.139179 2.802303 3.225129 2.412567 1.381561 7 H 1.073923 2.128394 3.376686 4.106199 3.409461 8 H 2.106807 1.076377 2.106715 3.338409 3.140441 9 H 3.339065 3.141560 3.337794 2.106782 1.076370 10 H 2.416852 3.254110 3.469202 2.708231 2.120165 11 H 2.571471 3.408132 4.106184 3.376493 2.128171 12 H 1.074254 2.120019 2.707550 3.465442 3.252912 13 H 3.376586 2.128204 1.073937 2.571920 3.408271 14 H 2.708301 2.120121 1.074259 2.417868 3.254705 15 H 3.465583 3.253360 2.418094 1.074271 2.119874 16 H 4.106415 3.410010 2.571862 1.073937 2.128359 6 7 8 9 10 6 C 0.000000 7 H 2.570905 0.000000 8 H 3.336625 2.426340 0.000000 9 H 2.106921 3.727759 3.133138 0.000000 10 H 1.074246 2.975776 4.019172 3.048039 0.000000 11 H 1.073931 2.551300 3.723277 2.425847 1.808627 12 H 2.417253 1.808664 3.048082 4.020008 2.191557 13 H 4.106115 4.247916 2.425844 3.724330 4.444887 14 H 3.469524 3.761935 3.047975 4.020384 3.374798 15 H 2.707561 4.441789 4.019692 3.047923 2.561036 16 H 3.376764 4.956388 3.727418 2.426341 3.761903 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.954389 3.761470 0.000000 14 H 4.445247 2.561113 1.808527 0.000000 15 H 3.761384 3.367604 2.978788 2.192923 0.000000 16 H 4.247877 4.441829 2.552147 2.976872 1.808556 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 -1.068291 -1.207123 -0.179433 2 6 0 -1.389568 -0.001709 0.414218 3 6 0 -1.071327 1.205432 -0.177372 4 6 0 1.068550 1.207111 -0.179468 5 6 0 1.389530 0.001721 0.414086 6 6 0 1.070887 -1.205454 -0.177443 7 1 0 -1.273777 -2.125577 0.337800 8 1 0 -1.565901 -0.002803 1.476053 9 1 0 1.567233 0.002820 1.475685 10 1 0 1.097906 -1.280943 -1.248692 11 1 0 1.277517 -2.122285 0.342225 12 1 0 -1.093650 -1.280097 -1.250906 13 1 0 -1.277706 2.122335 0.342278 14 1 0 -1.098832 1.281010 -1.248617 15 1 0 1.094089 1.280089 -1.250953 16 1 0 1.274434 2.125588 0.337594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352316 3.7598100 2.3808819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8463127525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802122 A.U. after 10 cycles Convg = 0.3264D-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 0.000034832 0.000027378 0.000062591 2 6 -0.000094356 -0.000044823 -0.000006821 3 6 0.000077642 -0.000029132 -0.000047318 4 6 -0.000031674 0.000082898 0.000056752 5 6 -0.000137611 -0.000015616 0.000035516 6 6 0.000074078 -0.000013435 0.000001031 7 1 0.000013575 -0.000009097 -0.000008568 8 1 -0.000000974 -0.000013519 -0.000031937 9 1 0.000014762 -0.000020450 -0.000026993 10 1 -0.000007625 0.000014376 0.000017358 11 1 -0.000028477 0.000016844 0.000004767 12 1 0.000037764 -0.000017547 -0.000045830 13 1 0.000011913 -0.000001982 -0.000008498 14 1 -0.000013253 0.000030193 0.000016389 15 1 0.000022922 -0.000020466 -0.000010693 16 1 0.000026481 0.000014378 -0.000007747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137611 RMS 0.000039578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066553 RMS 0.000021720 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10057 0.00866 0.01003 0.01682 0.01927 Eigenvalues --- 0.02184 0.03452 0.03831 0.05026 0.05437 Eigenvalues --- 0.06187 0.06211 0.06307 0.06894 0.06996 Eigenvalues --- 0.07681 0.07971 0.08253 0.08441 0.08573 Eigenvalues --- 0.09965 0.10292 0.13295 0.14948 0.15167 Eigenvalues --- 0.15842 0.19204 0.24729 0.34612 0.35437 Eigenvalues --- 0.36891 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37243 0.37321 Eigenvalues --- 0.37558 0.556411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58748 -0.56290 -0.20011 -0.18269 0.16288 R10 D41 A10 D3 A16 1 0.16194 -0.12538 0.11169 -0.10841 0.10809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05194 -0.20011 -0.00004 -0.10057 2 R2 -0.56886 0.58748 0.00000 0.00866 3 R3 0.00004 -0.00651 0.00001 0.01003 4 R4 0.00005 -0.00922 0.00001 0.01682 5 R5 -0.05356 0.16288 -0.00001 0.01927 6 R6 0.00007 0.00596 0.00002 0.02184 7 R7 0.56094 -0.56290 -0.00001 0.03452 8 R8 0.00004 -0.00271 0.00000 0.03831 9 R9 0.00005 -0.00057 0.00000 0.05026 10 R10 -0.05322 0.16194 -0.00001 0.05437 11 R11 0.00005 -0.00215 0.00000 0.06187 12 R12 0.00004 -0.00198 -0.00002 0.06211 13 R13 0.05196 -0.18269 -0.00002 0.06307 14 R14 0.00007 0.00619 0.00003 0.06894 15 R15 0.00005 -0.00965 0.00000 0.06996 16 R16 0.00004 -0.00521 -0.00001 0.07681 17 A1 0.11101 -0.08199 0.00001 0.07971 18 A2 -0.04302 0.04268 0.00000 0.08253 19 A3 -0.01898 0.02702 -0.00001 0.08441 20 A4 0.03692 -0.00041 0.00001 0.08573 21 A5 0.00134 -0.09029 -0.00003 0.09965 22 A6 -0.01588 0.01765 -0.00001 0.10292 23 A7 -0.01266 -0.01645 0.00009 0.13295 24 A8 0.00387 -0.00292 0.00000 0.14948 25 A9 -0.01728 0.01703 0.00003 0.15167 26 A10 -0.10146 0.11169 -0.00001 0.15842 27 A11 0.04239 -0.04372 0.00001 0.19204 28 A12 0.01960 -0.00972 0.00014 0.24729 29 A13 -0.04070 -0.02071 -0.00003 0.34612 30 A14 -0.00655 0.02957 0.00001 0.35437 31 A15 0.01537 -0.00875 0.00002 0.36891 32 A16 -0.10219 0.10809 0.00000 0.37228 33 A17 0.00556 0.03570 0.00000 0.37229 34 A18 -0.02838 -0.02184 0.00000 0.37230 35 A19 0.00949 -0.01291 0.00000 0.37230 36 A20 0.03182 -0.03996 0.00000 0.37230 37 A21 0.02477 -0.01005 0.00000 0.37230 38 A22 -0.01262 -0.01092 -0.00001 0.37233 39 A23 -0.01715 0.00912 0.00000 0.37243 40 A24 0.00383 -0.00756 -0.00001 0.37321 41 A25 0.11099 -0.08670 -0.00003 0.37558 42 A26 0.00155 -0.10570 -0.00007 0.55641 43 A27 0.03673 -0.00129 0.000001000.00000 44 A28 -0.01919 0.03775 0.000001000.00000 45 A29 -0.04288 0.04309 0.000001000.00000 46 A30 -0.01590 0.01727 0.000001000.00000 47 D1 0.05095 -0.07058 0.000001000.00000 48 D2 0.13273 -0.06733 0.000001000.00000 49 D3 0.15449 -0.10841 0.000001000.00000 50 D4 0.23627 -0.10516 0.000001000.00000 51 D5 -0.01058 0.07669 0.000001000.00000 52 D6 0.07120 0.07994 0.000001000.00000 53 D7 -0.00021 0.00599 0.000001000.00000 54 D8 0.00087 0.01169 0.000001000.00000 55 D9 0.01242 0.01828 0.000001000.00000 56 D10 -0.01266 -0.00817 0.000001000.00000 57 D11 -0.01157 -0.00247 0.000001000.00000 58 D12 -0.00002 0.00412 0.000001000.00000 59 D13 -0.00111 -0.00565 0.000001000.00000 60 D14 -0.00003 0.00005 0.000001000.00000 61 D15 0.01152 0.00664 0.000001000.00000 62 D16 0.05646 -0.03868 0.000001000.00000 63 D17 0.15827 -0.07057 0.000001000.00000 64 D18 -0.00540 0.05991 0.000001000.00000 65 D19 -0.02100 -0.04600 0.000001000.00000 66 D20 0.08081 -0.07789 0.000001000.00000 67 D21 -0.08286 0.05259 0.000001000.00000 68 D22 0.00010 0.01340 0.000001000.00000 69 D23 -0.00543 0.02828 0.000001000.00000 70 D24 0.01782 0.02349 0.000001000.00000 71 D25 -0.01088 0.00108 0.000001000.00000 72 D26 -0.01641 0.01596 0.000001000.00000 73 D27 0.00684 0.01117 0.000001000.00000 74 D28 -0.00151 -0.00363 0.000001000.00000 75 D29 -0.00705 0.01125 0.000001000.00000 76 D30 0.01621 0.00646 0.000001000.00000 77 D31 -0.05622 0.02114 0.000001000.00000 78 D32 0.02119 0.05076 0.000001000.00000 79 D33 -0.00502 -0.08148 0.000001000.00000 80 D34 0.07239 -0.05185 0.000001000.00000 81 D35 -0.14829 0.05092 0.000001000.00000 82 D36 -0.07088 0.08055 0.000001000.00000 83 D37 -0.05131 0.06574 0.000001000.00000 84 D38 0.01042 -0.09915 0.000001000.00000 85 D39 -0.15464 0.10775 0.000001000.00000 86 D40 -0.13298 0.03951 0.000001000.00000 87 D41 -0.07125 -0.12538 0.000001000.00000 88 D42 -0.23631 0.08152 0.000001000.00000 RFO step: Lambda0=1.387069907D-08 Lambda=-2.50902839D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027493 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00004 0.00000 -0.00016 -0.00016 2.61058 R2 4.04246 0.00005 0.00000 0.00064 0.00064 4.04310 R3 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R4 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R5 2.61059 -0.00004 0.00000 -0.00002 -0.00002 2.61057 R6 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R7 4.04379 0.00007 0.00000 0.00008 0.00008 4.04387 R8 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R9 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R10 2.61049 -0.00005 0.00000 -0.00002 -0.00002 2.61047 R11 2.03008 -0.00001 0.00000 -0.00001 -0.00001 2.03007 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61077 -0.00001 0.00000 -0.00005 -0.00005 2.61072 R14 2.03404 -0.00001 0.00000 -0.00001 -0.00001 2.03403 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.02944 0.00001 0.00000 0.00002 0.00002 2.02945 A1 1.80438 0.00000 0.00000 -0.00004 -0.00004 1.80435 A2 2.08834 -0.00001 0.00000 -0.00006 -0.00006 2.08828 A3 2.07415 -0.00001 0.00000 0.00003 0.00003 2.07419 A4 1.76355 0.00003 0.00000 0.00016 0.00016 1.76371 A5 1.59539 0.00002 0.00000 0.00004 0.00004 1.59542 A6 2.00178 -0.00001 0.00000 -0.00005 -0.00005 2.00174 A7 2.12331 0.00006 0.00000 0.00033 0.00033 2.12364 A8 2.05004 -0.00004 0.00000 -0.00012 -0.00012 2.04992 A9 2.05000 -0.00003 0.00000 -0.00005 -0.00005 2.04995 A10 1.80438 -0.00001 0.00000 0.00007 0.00007 1.80445 A11 2.08813 -0.00001 0.00000 -0.00019 -0.00019 2.08794 A12 2.07443 0.00001 0.00000 0.00014 0.00014 2.07457 A13 1.76397 0.00002 0.00000 0.00025 0.00025 1.76422 A14 1.59537 -0.00003 0.00000 -0.00031 -0.00031 1.59506 A15 2.00152 0.00001 0.00000 0.00005 0.00005 2.00157 A16 1.80416 0.00000 0.00000 0.00009 0.00009 1.80425 A17 1.59560 -0.00003 0.00000 -0.00019 -0.00019 1.59541 A18 1.76390 0.00001 0.00000 -0.00003 -0.00003 1.76388 A19 2.07409 0.00001 0.00000 0.00002 0.00002 2.07411 A20 2.08846 -0.00001 0.00000 -0.00003 -0.00002 2.08843 A21 2.00155 0.00001 0.00000 0.00007 0.00007 2.00162 A22 2.12337 0.00006 0.00000 0.00016 0.00016 2.12353 A23 2.05019 -0.00003 0.00000 -0.00008 -0.00008 2.05012 A24 2.05020 -0.00003 0.00000 -0.00011 -0.00011 2.05009 A25 1.80464 0.00000 0.00000 -0.00001 -0.00001 1.80463 A26 1.59497 0.00001 0.00000 -0.00006 -0.00006 1.59491 A27 1.76419 0.00002 0.00000 0.00010 0.00010 1.76429 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08794 0.00000 0.00000 0.00003 0.00003 2.08796 A30 2.00172 -0.00001 0.00000 -0.00005 -0.00005 2.00167 D1 1.13158 -0.00003 0.00000 -0.00033 -0.00033 1.13125 D2 -1.63591 -0.00003 0.00000 -0.00079 -0.00079 -1.63671 D3 3.07283 0.00000 0.00000 -0.00019 -0.00019 3.07264 D4 0.30534 0.00000 0.00000 -0.00065 -0.00065 0.30468 D5 -0.59978 -0.00005 0.00000 -0.00037 -0.00037 -0.60014 D6 2.91591 -0.00004 0.00000 -0.00083 -0.00083 2.91509 D7 -0.00223 0.00001 0.00000 0.00021 0.00021 -0.00202 D8 -2.09890 0.00001 0.00000 0.00022 0.00022 -2.09868 D9 2.16843 0.00001 0.00000 0.00028 0.00028 2.16871 D10 -2.17297 0.00000 0.00000 0.00023 0.00023 -2.17274 D11 2.01355 0.00000 0.00000 0.00024 0.00024 2.01379 D12 -0.00230 0.00001 0.00000 0.00030 0.00030 -0.00201 D13 2.09429 0.00000 0.00000 0.00025 0.00025 2.09454 D14 -0.00239 0.00000 0.00000 0.00026 0.00026 -0.00212 D15 -2.01823 0.00001 0.00000 0.00032 0.00032 -2.01792 D16 -1.12939 0.00002 0.00000 0.00016 0.00016 -1.12923 D17 -3.07107 0.00000 0.00000 -0.00010 -0.00010 -3.07117 D18 0.60204 -0.00001 0.00000 -0.00012 -0.00012 0.60191 D19 1.63811 0.00002 0.00000 0.00061 0.00061 1.63872 D20 -0.30356 0.00000 0.00000 0.00034 0.00034 -0.30322 D21 -2.91365 -0.00002 0.00000 0.00032 0.00032 -2.91332 D22 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D23 2.09433 0.00001 0.00000 -0.00001 -0.00001 2.09432 D24 -2.17307 0.00001 0.00000 0.00001 0.00001 -2.17305 D25 2.16854 0.00000 0.00000 -0.00007 -0.00007 2.16847 D26 -2.01817 0.00000 0.00000 -0.00009 -0.00009 -2.01826 D27 -0.00239 0.00001 0.00000 -0.00006 -0.00006 -0.00245 D28 -2.09894 0.00000 0.00000 -0.00006 -0.00006 -2.09900 D29 -0.00247 0.00001 0.00000 -0.00008 -0.00008 -0.00254 D30 2.01332 0.00001 0.00000 -0.00006 -0.00006 2.01326 D31 1.13138 -0.00003 0.00000 -0.00016 -0.00016 1.13122 D32 -1.63742 0.00000 0.00000 -0.00006 -0.00006 -1.63747 D33 -0.60008 0.00000 0.00000 0.00001 0.00001 -0.60007 D34 2.91431 0.00003 0.00000 0.00012 0.00012 2.91442 D35 3.07297 -0.00003 0.00000 -0.00015 -0.00015 3.07282 D36 0.30417 0.00000 0.00000 -0.00004 -0.00004 0.30413 D37 -1.12944 0.00002 0.00000 0.00010 0.00010 -1.12934 D38 0.60165 0.00003 0.00000 0.00002 0.00002 0.60168 D39 -3.07147 0.00000 0.00000 -0.00003 -0.00003 -3.07150 D40 1.63936 0.00000 0.00000 0.00000 0.00000 1.63935 D41 -2.91274 0.00000 0.00000 -0.00008 -0.00008 -2.91282 D42 -0.30268 -0.00003 0.00000 -0.00013 -0.00013 -0.30281 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.185167D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3552 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1392 3.466 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.54 1.3552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.54 3.466 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.54 1.3552 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3552 1.54 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3835 59.1189 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6531 120.0 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8402 120.0 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0439 100.0001 113.9764 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4089 109.8531 113.9764 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6938 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6567 120.0 120.0 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4584 113.5481 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4565 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3836 100.0 59.1189 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6408 109.4712 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.856 109.4712 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.068 113.9764 100.0001 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.408 113.9764 109.8531 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6787 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3707 100.0 59.1189 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4213 109.4712 109.8531 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0642 109.4712 100.0001 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8364 113.9764 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6599 113.9764 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6805 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6601 120.0 120.0 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4675 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.468 113.5481 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3984 59.1189 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3849 109.8531 113.9764 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0806 100.0001 113.9764 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8531 120.0 109.4712 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6299 120.0 109.4712 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6902 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8348 96.4102 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.731 -111.7766 -60.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0602 -179.9999 -120.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4944 -28.1867 60.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3647 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0695 151.8132 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1277 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2582 -113.7953 -116.6705 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.2421 119.0864 116.6705 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5017 -119.0864 -116.6705 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3678 127.1183 126.6591 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1319 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9938 113.7953 116.6705 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1367 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.6363 -127.1183 -126.6591 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7095 -120.0 -96.4102 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9591 120.0 179.9999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4942 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8566 90.0 83.5898 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.393 -30.0 -0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9397 -150.0 -180.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.1226 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9964 120.0 113.7953 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5075 -120.0 -119.0864 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2481 116.6705 119.0864 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.6329 -123.3295 -127.1183 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.1368 -3.3295 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2603 -116.6705 -113.7953 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.1413 3.3295 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3548 123.3295 127.1183 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8233 120.0 96.4102 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.817 -90.0 -83.5898 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3821 3.3295 0.0 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9776 153.3295 180.0 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0682 -123.3295 -179.9999 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4279 26.6705 0.0001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7119 -96.4102 -120.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4722 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9824 179.9999 120.0 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9283 111.7766 60.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8876 -151.8132 180.0 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3421 28.1867 -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655342 1.349647 -2.290620 2 6 0 1.359014 0.494041 -1.465122 3 6 0 0.720170 -0.455280 -0.691097 4 6 0 -0.435274 0.716641 0.676614 5 6 0 -0.139371 2.016070 0.312986 6 6 0 -0.496286 2.522719 -0.921773 7 1 0 1.178152 2.117145 -2.829996 8 1 0 2.347933 0.795238 -1.165275 9 1 0 0.658525 2.509766 0.840430 10 1 0 -1.414578 2.193352 -1.371508 11 1 0 -0.193580 3.516006 -1.195776 12 1 0 -0.234834 0.989581 -2.772244 13 1 0 1.292250 -1.059788 -0.012396 14 1 0 -0.164872 -0.927520 -1.075444 15 1 0 -1.349185 0.275355 0.324345 16 1 0 -0.087607 0.336160 1.618794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412558 1.381465 0.000000 4 C 3.224068 2.802865 2.139879 0.000000 5 C 2.802580 2.779100 2.802600 1.381412 0.000000 6 C 2.139179 2.802303 3.225129 2.412567 1.381561 7 H 1.073923 2.128394 3.376686 4.106199 3.409461 8 H 2.106807 1.076377 2.106715 3.338409 3.140441 9 H 3.339065 3.141560 3.337794 2.106782 1.076370 10 H 2.416852 3.254110 3.469202 2.708231 2.120165 11 H 2.571471 3.408132 4.106184 3.376493 2.128171 12 H 1.074254 2.120019 2.707550 3.465442 3.252912 13 H 3.376586 2.128204 1.073937 2.571920 3.408271 14 H 2.708301 2.120121 1.074259 2.417868 3.254705 15 H 3.465583 3.253360 2.418094 1.074271 2.119874 16 H 4.106415 3.410010 2.571862 1.073937 2.128359 6 7 8 9 10 6 C 0.000000 7 H 2.570905 0.000000 8 H 3.336625 2.426340 0.000000 9 H 2.106921 3.727759 3.133138 0.000000 10 H 1.074246 2.975776 4.019172 3.048039 0.000000 11 H 1.073931 2.551300 3.723277 2.425847 1.808627 12 H 2.417253 1.808664 3.048082 4.020008 2.191557 13 H 4.106115 4.247916 2.425844 3.724330 4.444887 14 H 3.469524 3.761935 3.047975 4.020384 3.374798 15 H 2.707561 4.441789 4.019692 3.047923 2.561036 16 H 3.376764 4.956388 3.727418 2.426341 3.761903 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.954389 3.761470 0.000000 14 H 4.445247 2.561113 1.808527 0.000000 15 H 3.761384 3.367604 2.978788 2.192923 0.000000 16 H 4.247877 4.441829 2.552147 2.976872 1.808556 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 -1.068291 -1.207123 -0.179433 2 6 0 -1.389568 -0.001709 0.414218 3 6 0 -1.071327 1.205432 -0.177372 4 6 0 1.068550 1.207111 -0.179468 5 6 0 1.389530 0.001721 0.414086 6 6 0 1.070887 -1.205454 -0.177443 7 1 0 -1.273777 -2.125577 0.337800 8 1 0 -1.565901 -0.002803 1.476053 9 1 0 1.567233 0.002820 1.475685 10 1 0 1.097906 -1.280943 -1.248692 11 1 0 1.277517 -2.122285 0.342225 12 1 0 -1.093650 -1.280097 -1.250906 13 1 0 -1.277706 2.122335 0.342278 14 1 0 -1.098832 1.281010 -1.248617 15 1 0 1.094089 1.280089 -1.250953 16 1 0 1.274434 2.125588 0.337594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352316 3.7598100 2.3808819 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94469 -0.87848 Alpha occ. eigenvalues -- -0.77587 -0.72506 -0.66475 -0.62738 -0.61201 Alpha occ. eigenvalues -- -0.56343 -0.54064 -0.52293 -0.50439 -0.48525 Alpha occ. eigenvalues -- -0.47664 -0.31355 -0.29207 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28736 0.30578 Alpha virt. eigenvalues -- 0.31841 0.34070 0.35699 0.37632 0.38687 Alpha virt. eigenvalues -- 0.38928 0.42538 0.43027 0.48101 0.53548 Alpha virt. eigenvalues -- 0.59316 0.63299 0.84110 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00493 1.01012 1.07034 Alpha virt. eigenvalues -- 1.08310 1.09469 1.12986 1.16187 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31739 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36832 1.37293 1.37362 1.40840 1.41341 Alpha virt. eigenvalues -- 1.43860 1.46670 1.47399 1.61237 1.78605 Alpha virt. eigenvalues -- 1.84849 1.86686 1.97390 2.11104 2.63475 Alpha virt. eigenvalues -- 2.69637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342440 0.439125 -0.105901 -0.020027 -0.033054 0.081238 2 C 0.439125 5.282096 0.439374 -0.033024 -0.086163 -0.033069 3 C -0.105901 0.439374 5.342296 0.080992 -0.033027 -0.020025 4 C -0.020027 -0.033024 0.080992 5.342204 0.439350 -0.105894 5 C -0.033054 -0.086163 -0.033027 0.439350 5.282176 0.439106 6 C 0.081238 -0.033069 -0.020025 -0.105894 0.439106 5.342557 7 H 0.392443 -0.044183 0.003248 0.000121 0.000417 -0.009546 8 H -0.043461 0.407753 -0.043458 0.000480 -0.000292 0.000472 9 H 0.000477 -0.000296 0.000471 -0.043435 0.407752 -0.043425 10 H -0.016327 -0.000075 0.000332 0.000910 -0.054280 0.395199 11 H -0.009513 0.000419 0.000121 0.003249 -0.044230 0.392454 12 H 0.395190 -0.054315 0.000914 0.000336 -0.000072 -0.016328 13 H 0.003250 -0.044224 0.392460 -0.009489 0.000416 0.000120 14 H 0.000899 -0.054286 0.395184 -0.016258 -0.000074 0.000330 15 H 0.000334 -0.000078 -0.016276 0.395216 -0.054350 0.000911 16 H 0.000120 0.000417 -0.009501 0.392452 -0.044192 0.003247 7 8 9 10 11 12 1 C 0.392443 -0.043461 0.000477 -0.016327 -0.009513 0.395190 2 C -0.044183 0.407753 -0.000296 -0.000075 0.000419 -0.054315 3 C 0.003248 -0.043458 0.000471 0.000332 0.000121 0.000914 4 C 0.000121 0.000480 -0.043435 0.000910 0.003249 0.000336 5 C 0.000417 -0.000292 0.407752 -0.054280 -0.044230 -0.000072 6 C -0.009546 0.000472 -0.043425 0.395199 0.392454 -0.016328 7 H 0.468268 -0.002362 -0.000007 0.000226 -0.000083 -0.023465 8 H -0.002362 0.469740 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469649 0.002370 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002370 0.477356 -0.023473 -0.001581 11 H -0.000083 -0.000007 -0.002367 -0.023473 0.468353 0.000230 12 H -0.023465 0.002374 -0.000006 -0.001581 0.000230 0.477454 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000899 0.000334 0.000120 2 C -0.044224 -0.054286 -0.000078 0.000417 3 C 0.392460 0.395184 -0.016276 -0.009501 4 C -0.009489 -0.016258 0.395216 0.392452 5 C 0.000416 -0.000074 -0.054350 -0.044192 6 C 0.000120 0.000330 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002364 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000070 -0.000004 13 H 0.468359 -0.023497 0.000228 -0.000081 14 H -0.023497 0.477400 -0.001574 0.000224 15 H 0.000228 -0.001574 0.477479 -0.023489 16 H -0.000081 0.000224 -0.023489 0.468307 Mulliken atomic charges: 1 1 C -0.427232 2 C -0.219472 3 C -0.427203 4 C -0.427182 5 C -0.219485 6 C -0.427347 7 H 0.215018 8 H 0.208737 9 H 0.208778 10 H 0.217707 11 H 0.214938 12 H 0.217625 13 H 0.214929 14 H 0.217641 15 H 0.217588 16 H 0.214960 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005410 2 C -0.010735 3 C 0.005368 4 C 0.005367 5 C -0.010708 6 C 0.005298 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0004 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8272 YY= -35.7158 ZZ= -36.1421 XY= -0.0068 XZ= 0.0025 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9322 YY= 3.1792 ZZ= 2.7530 XY= -0.0068 XZ= 0.0025 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0120 YYY= 0.0015 ZZZ= -1.4113 XYY= 0.0007 XXY= 0.0032 XXZ= 2.2426 XZZ= 0.0023 YZZ= -0.0007 YYZ= 1.4210 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0506 YYYY= -307.7187 ZZZZ= -89.1566 XXXY= -0.0483 XXXZ= 0.0199 YYYX= 0.0084 YYYZ= -0.0038 ZZZX= 0.0049 ZZZY= 0.0002 XXYY= -116.4533 XXZZ= -75.9807 YYZZ= -68.2348 XXYZ= -0.0044 YYXZ= 0.0010 ZZXY= -0.0184 N-N= 2.288463127525D+02 E-N=-9.960383261013D+02 KE= 2.312136543173D+02 1|1|UNPC-CHWS-275|FTS|RHF|3-21G|C6H10|CMA209|01-Feb-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.6553417 496,1.349646793,-2.2906198758|C,1.3590139833,0.4940411939,-1.465121524 2|C,0.7201703394,-0.4552797097,-0.6910969236|C,-0.4352744788,0.7166406 821,0.6766136703|C,-0.1393714773,2.0160699887,0.3129861827|C,-0.496286 34,2.5227190931,-0.9217726767|H,1.178151638,2.1171453712,-2.8299963174 |H,2.3479327079,0.7952380389,-1.1652749852|H,0.6585249809,2.5097662202 ,0.8404296508|H,-1.4145782168,2.1933521418,-1.371507518|H,-0.193579568 7,3.5160059746,-1.1957763077|H,-0.2348342394,0.9895806528,-2.772243842 |H,1.2922497381,-1.0597876676,-0.0123958691|H,-0.1648723254,-0.9275196 405,-1.0754435465|H,-1.3491845411,0.2753551848,0.3243446419|H,-0.08760 68997,0.3361595827,1.6187935606||Version=EM64W-G09RevC.01|State=1-A|HF =-231.6028021|RMSD=3.264e-009|RMSF=3.958e-005|Dipole=-0.0527169,-0.022 9564,-0.0240919|Quadrupole=0.16835,0.2857033,-0.4540533,1.9025639,2.23 21342,-2.4194837|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:53:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_guess3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6553417496,1.349646793,-2.2906198758 C,0,1.3590139833,0.4940411939,-1.4651215242 C,0,0.7201703394,-0.4552797097,-0.6910969236 C,0,-0.4352744788,0.7166406821,0.6766136703 C,0,-0.1393714773,2.0160699887,0.3129861827 C,0,-0.49628634,2.5227190931,-0.9217726767 H,0,1.178151638,2.1171453712,-2.8299963174 H,0,2.3479327079,0.7952380389,-1.1652749852 H,0,0.6585249809,2.5097662202,0.8404296508 H,0,-1.4145782168,2.1933521418,-1.371507518 H,0,-0.1935795687,3.5160059746,-1.1957763077 H,0,-0.2348342394,0.9895806528,-2.772243842 H,0,1.2922497381,-1.0597876676,-0.0123958691 H,0,-0.1648723254,-0.9275196405,-1.0754435465 H,0,-1.3491845411,0.2753551848,0.3243446419 H,0,-0.0876068997,0.3361595827,1.6187935606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1392 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3835 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6531 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8402 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0439 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4089 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6938 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6567 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4584 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4565 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3836 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6408 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.856 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.068 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.408 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6787 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3707 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4213 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0642 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8364 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6599 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6805 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6601 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4675 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.468 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3984 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3849 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0806 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8531 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6299 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6902 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8348 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.731 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0602 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4944 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3647 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0695 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1277 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2582 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2421 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5017 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3678 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1319 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9938 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1367 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6363 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7095 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9591 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4942 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8566 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.393 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9397 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1226 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9964 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5075 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2481 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.6329 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1368 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2603 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1413 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3548 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8233 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.817 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3821 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9776 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0682 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4279 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7119 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4722 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9824 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9283 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8876 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3421 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655342 1.349647 -2.290620 2 6 0 1.359014 0.494041 -1.465122 3 6 0 0.720170 -0.455280 -0.691097 4 6 0 -0.435274 0.716641 0.676614 5 6 0 -0.139371 2.016070 0.312986 6 6 0 -0.496286 2.522719 -0.921773 7 1 0 1.178152 2.117145 -2.829996 8 1 0 2.347933 0.795238 -1.165275 9 1 0 0.658525 2.509766 0.840430 10 1 0 -1.414578 2.193352 -1.371508 11 1 0 -0.193580 3.516006 -1.195776 12 1 0 -0.234834 0.989581 -2.772244 13 1 0 1.292250 -1.059788 -0.012396 14 1 0 -0.164872 -0.927520 -1.075444 15 1 0 -1.349185 0.275355 0.324345 16 1 0 -0.087607 0.336160 1.618794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412558 1.381465 0.000000 4 C 3.224068 2.802865 2.139879 0.000000 5 C 2.802580 2.779100 2.802600 1.381412 0.000000 6 C 2.139179 2.802303 3.225129 2.412567 1.381561 7 H 1.073923 2.128394 3.376686 4.106199 3.409461 8 H 2.106807 1.076377 2.106715 3.338409 3.140441 9 H 3.339065 3.141560 3.337794 2.106782 1.076370 10 H 2.416852 3.254110 3.469202 2.708231 2.120165 11 H 2.571471 3.408132 4.106184 3.376493 2.128171 12 H 1.074254 2.120019 2.707550 3.465442 3.252912 13 H 3.376586 2.128204 1.073937 2.571920 3.408271 14 H 2.708301 2.120121 1.074259 2.417868 3.254705 15 H 3.465583 3.253360 2.418094 1.074271 2.119874 16 H 4.106415 3.410010 2.571862 1.073937 2.128359 6 7 8 9 10 6 C 0.000000 7 H 2.570905 0.000000 8 H 3.336625 2.426340 0.000000 9 H 2.106921 3.727759 3.133138 0.000000 10 H 1.074246 2.975776 4.019172 3.048039 0.000000 11 H 1.073931 2.551300 3.723277 2.425847 1.808627 12 H 2.417253 1.808664 3.048082 4.020008 2.191557 13 H 4.106115 4.247916 2.425844 3.724330 4.444887 14 H 3.469524 3.761935 3.047975 4.020384 3.374798 15 H 2.707561 4.441789 4.019692 3.047923 2.561036 16 H 3.376764 4.956388 3.727418 2.426341 3.761903 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.954389 3.761470 0.000000 14 H 4.445247 2.561113 1.808527 0.000000 15 H 3.761384 3.367604 2.978788 2.192923 0.000000 16 H 4.247877 4.441829 2.552147 2.976872 1.808556 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 -1.068291 -1.207123 -0.179433 2 6 0 -1.389568 -0.001709 0.414218 3 6 0 -1.071327 1.205432 -0.177372 4 6 0 1.068550 1.207111 -0.179468 5 6 0 1.389530 0.001721 0.414086 6 6 0 1.070887 -1.205454 -0.177443 7 1 0 -1.273777 -2.125577 0.337800 8 1 0 -1.565901 -0.002803 1.476053 9 1 0 1.567233 0.002820 1.475685 10 1 0 1.097906 -1.280943 -1.248692 11 1 0 1.277517 -2.122285 0.342225 12 1 0 -1.093650 -1.280097 -1.250906 13 1 0 -1.277706 2.122335 0.342278 14 1 0 -1.098832 1.281010 -1.248617 15 1 0 1.094089 1.280089 -1.250953 16 1 0 1.274434 2.125588 0.337594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352316 3.7598100 2.3808819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8463127525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_guess3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802122 A.U. after 1 cycles Convg = 0.6935D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.07D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.44D-12 3.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.26D-13 8.44D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94469 -0.87848 Alpha occ. eigenvalues -- -0.77587 -0.72506 -0.66475 -0.62738 -0.61201 Alpha occ. eigenvalues -- -0.56343 -0.54064 -0.52293 -0.50439 -0.48525 Alpha occ. eigenvalues -- -0.47664 -0.31355 -0.29207 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28736 0.30578 Alpha virt. eigenvalues -- 0.31841 0.34070 0.35699 0.37632 0.38687 Alpha virt. eigenvalues -- 0.38928 0.42538 0.43027 0.48101 0.53548 Alpha virt. eigenvalues -- 0.59316 0.63299 0.84110 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00493 1.01012 1.07034 Alpha virt. eigenvalues -- 1.08310 1.09469 1.12986 1.16187 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31739 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36832 1.37293 1.37362 1.40840 1.41341 Alpha virt. eigenvalues -- 1.43860 1.46670 1.47399 1.61237 1.78605 Alpha virt. eigenvalues -- 1.84849 1.86686 1.97390 2.11104 2.63475 Alpha virt. eigenvalues -- 2.69637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342440 0.439125 -0.105901 -0.020027 -0.033054 0.081238 2 C 0.439125 5.282096 0.439374 -0.033024 -0.086163 -0.033069 3 C -0.105901 0.439374 5.342296 0.080992 -0.033027 -0.020025 4 C -0.020027 -0.033024 0.080992 5.342204 0.439350 -0.105894 5 C -0.033054 -0.086163 -0.033027 0.439350 5.282176 0.439106 6 C 0.081238 -0.033069 -0.020025 -0.105894 0.439106 5.342557 7 H 0.392443 -0.044183 0.003248 0.000121 0.000417 -0.009546 8 H -0.043461 0.407753 -0.043458 0.000480 -0.000292 0.000472 9 H 0.000477 -0.000296 0.000471 -0.043435 0.407752 -0.043425 10 H -0.016327 -0.000075 0.000332 0.000910 -0.054280 0.395199 11 H -0.009513 0.000419 0.000121 0.003249 -0.044230 0.392454 12 H 0.395190 -0.054315 0.000914 0.000336 -0.000072 -0.016328 13 H 0.003250 -0.044224 0.392460 -0.009489 0.000416 0.000120 14 H 0.000899 -0.054286 0.395184 -0.016258 -0.000074 0.000330 15 H 0.000334 -0.000078 -0.016276 0.395216 -0.054350 0.000911 16 H 0.000120 0.000417 -0.009501 0.392452 -0.044192 0.003247 7 8 9 10 11 12 1 C 0.392443 -0.043461 0.000477 -0.016327 -0.009513 0.395190 2 C -0.044183 0.407753 -0.000296 -0.000075 0.000419 -0.054315 3 C 0.003248 -0.043458 0.000471 0.000332 0.000121 0.000914 4 C 0.000121 0.000480 -0.043435 0.000910 0.003249 0.000336 5 C 0.000417 -0.000292 0.407752 -0.054280 -0.044230 -0.000072 6 C -0.009546 0.000472 -0.043425 0.395199 0.392454 -0.016328 7 H 0.468268 -0.002362 -0.000007 0.000226 -0.000083 -0.023465 8 H -0.002362 0.469740 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469649 0.002370 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002370 0.477356 -0.023473 -0.001581 11 H -0.000083 -0.000007 -0.002367 -0.023473 0.468353 0.000230 12 H -0.023465 0.002374 -0.000006 -0.001581 0.000230 0.477454 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000899 0.000334 0.000120 2 C -0.044224 -0.054286 -0.000078 0.000417 3 C 0.392460 0.395184 -0.016276 -0.009501 4 C -0.009489 -0.016258 0.395216 0.392452 5 C 0.000416 -0.000074 -0.054350 -0.044192 6 C 0.000120 0.000330 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002364 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000070 -0.000004 13 H 0.468359 -0.023497 0.000228 -0.000081 14 H -0.023497 0.477400 -0.001574 0.000224 15 H 0.000228 -0.001574 0.477479 -0.023489 16 H -0.000081 0.000224 -0.023489 0.468307 Mulliken atomic charges: 1 1 C -0.427232 2 C -0.219472 3 C -0.427203 4 C -0.427182 5 C -0.219485 6 C -0.427347 7 H 0.215018 8 H 0.208737 9 H 0.208778 10 H 0.217707 11 H 0.214938 12 H 0.217625 13 H 0.214929 14 H 0.217641 15 H 0.217588 16 H 0.214960 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005410 2 C -0.010734 3 C 0.005368 4 C 0.005367 5 C -0.010708 6 C 0.005297 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064620 2 C -0.169103 3 C 0.064264 4 C 0.064433 5 C -0.168877 6 C 0.064062 7 H 0.005007 8 H 0.022957 9 H 0.022957 10 H 0.003765 11 H 0.004885 12 H 0.003675 13 H 0.004932 14 H 0.003737 15 H 0.003664 16 H 0.005021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073302 2 C -0.146146 3 C 0.072933 4 C 0.073118 5 C -0.145920 6 C 0.072713 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0004 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8272 YY= -35.7158 ZZ= -36.1421 XY= -0.0068 XZ= 0.0025 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9322 YY= 3.1792 ZZ= 2.7530 XY= -0.0068 XZ= 0.0025 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0120 YYY= 0.0015 ZZZ= -1.4113 XYY= 0.0007 XXY= 0.0032 XXZ= 2.2426 XZZ= 0.0023 YZZ= -0.0007 YYZ= 1.4210 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0506 YYYY= -307.7187 ZZZZ= -89.1566 XXXY= -0.0483 XXXZ= 0.0199 YYYX= 0.0084 YYYZ= -0.0038 ZZZX= 0.0049 ZZZY= 0.0002 XXYY= -116.4533 XXZZ= -75.9807 YYZZ= -68.2348 XXYZ= -0.0044 YYXZ= 0.0010 ZZXY= -0.0184 N-N= 2.288463127525D+02 E-N=-9.960383260431D+02 KE= 2.312136542967D+02 Exact polarizability: 63.725 -0.018 74.226 0.004 -0.006 50.338 Approx polarizability: 59.544 -0.021 74.145 0.003 -0.009 47.602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2505 -3.5563 -2.9068 0.0004 0.0005 0.0006 Low frequencies --- 5.8078 155.3524 382.3394 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2505 155.3524 382.3394 Red. masses -- 8.4543 2.2247 5.3944 Frc consts -- 3.5168 0.0316 0.4646 IR Inten -- 1.6313 0.0000 0.0616 Raman Activ -- 27.0490 0.1930 41.9368 Depolar (P) -- 0.7500 0.7500 0.1865 Depolar (U) -- 0.8571 0.8571 0.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.3527 442.0263 459.4777 Red. masses -- 4.5465 2.1413 2.1538 Frc consts -- 0.4187 0.2465 0.2679 IR Inten -- 0.0001 12.2316 0.0048 Raman Activ -- 21.0675 18.1685 1.7799 Depolar (P) -- 0.7500 0.7500 0.1203 Depolar (U) -- 0.8571 0.8571 0.2147 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.03 -0.04 0.00 -0.09 0.03 -0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.18 10 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.19 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.19 -0.06 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.9381 494.3711 858.7034 Red. masses -- 1.7180 1.8142 1.4370 Frc consts -- 0.2141 0.2612 0.6243 IR Inten -- 2.7667 0.0406 0.1267 Raman Activ -- 0.6416 8.1893 5.1446 Depolar (P) -- 0.7484 0.2000 0.7298 Depolar (U) -- 0.8561 0.3333 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 0.05 0.08 -0.02 0.00 -0.04 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 0.03 0.02 4 6 0.02 0.09 0.03 -0.05 -0.08 -0.02 0.00 0.03 0.02 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.02 -0.09 0.03 -0.05 0.09 -0.02 0.00 -0.04 0.01 7 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.12 8 1 -0.12 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.09 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 -0.03 0.04 0.27 0.01 -0.03 -0.25 0.38 -0.03 -0.12 12 1 0.09 0.37 -0.05 0.12 0.32 -0.04 0.21 0.07 0.00 13 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 0.09 -0.37 -0.05 0.12 -0.32 -0.04 0.22 -0.08 0.01 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.22 -0.08 0.01 16 1 -0.03 -0.04 0.27 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.5396 872.2269 886.1572 Red. masses -- 1.2607 1.4578 1.0882 Frc consts -- 0.5565 0.6534 0.5035 IR Inten -- 15.9278 72.0068 7.3963 Raman Activ -- 1.1377 6.2317 0.6248 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.37 0.01 -0.04 -0.37 -0.07 -0.20 8 1 -0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 10 1 0.38 -0.12 -0.03 0.11 -0.02 -0.02 -0.18 0.18 0.01 11 1 0.27 0.06 0.05 -0.39 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 13 1 0.29 0.06 -0.04 -0.39 -0.01 -0.04 0.36 -0.07 0.20 14 1 0.37 -0.12 0.03 0.11 -0.02 0.02 -0.18 0.18 -0.01 15 1 -0.36 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.02 16 1 -0.30 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.3442 1085.2876 1105.7764 Red. masses -- 1.2298 1.0421 1.8285 Frc consts -- 0.6978 0.7232 1.3173 IR Inten -- 0.0001 0.0001 2.6532 Raman Activ -- 0.7800 3.8375 7.1747 Depolar (P) -- 0.7499 0.7500 0.0465 Depolar (U) -- 0.8571 0.8571 0.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3498 1131.1063 1160.7738 Red. masses -- 1.0765 1.9139 1.2595 Frc consts -- 0.7947 1.4427 0.9999 IR Inten -- 0.2057 26.3956 0.1520 Raman Activ -- 0.0001 0.1137 19.2625 Depolar (P) -- 0.4588 0.7500 0.3209 Depolar (U) -- 0.6290 0.8571 0.4859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.16 -0.05 0.31 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.18 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.16 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.31 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5962 1188.2619 1198.3144 Red. masses -- 1.2207 1.2186 1.2364 Frc consts -- 0.9721 1.0137 1.0460 IR Inten -- 31.5390 0.0001 0.0006 Raman Activ -- 2.9841 5.4034 6.9304 Depolar (P) -- 0.7500 0.1482 0.7500 Depolar (U) -- 0.8571 0.2582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.02 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.02 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.02 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.6297 1396.3659 1403.1200 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1118 1.6644 2.4275 IR Inten -- 20.4037 3.5299 2.1031 Raman Activ -- 3.2389 7.0509 2.6205 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.14 -0.05 -0.10 0.12 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 -0.01 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.06 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.07 0.42 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.06 15 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.07 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.12 -0.09 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6911 1423.3469 1582.8897 Red. masses -- 1.8754 1.3473 1.3356 Frc consts -- 2.2208 1.6082 1.9716 IR Inten -- 0.1055 0.0001 10.4054 Raman Activ -- 9.9415 8.8324 0.0171 Depolar (P) -- 0.0498 0.7498 0.7482 Depolar (U) -- 0.0948 0.8570 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.05 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.02 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.6824 1671.4207 1686.9755 Red. masses -- 1.1986 1.2690 1.4513 Frc consts -- 1.8071 2.0887 2.4335 IR Inten -- 0.0000 0.5773 1.5335 Raman Activ -- 9.3245 3.5438 21.1816 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.01 0.09 0.04 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 -0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.01 0.09 0.04 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.05 -0.14 -0.39 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.22 -0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.22 -0.02 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.11 -0.45 0.07 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.05 -0.14 -0.39 12 1 -0.05 -0.26 0.03 0.04 0.32 -0.06 -0.11 -0.45 0.07 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 0.00 0.09 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.05 -0.16 -0.02 15 1 0.05 0.26 0.03 0.04 0.32 0.06 -0.05 -0.16 -0.02 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 0.00 0.09 31 32 33 A A A Frequencies -- 1687.1861 1747.3790 3302.0099 Red. masses -- 1.2797 2.8516 1.0708 Frc consts -- 2.1463 5.1300 6.8786 IR Inten -- 7.0036 0.0000 0.3493 Raman Activ -- 12.7783 22.0993 20.5795 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.04 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.00 -0.08 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 -0.08 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.04 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 0.03 0.02 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.04 -0.11 -0.20 -0.01 0.00 -0.20 -0.04 -0.21 0.13 8 1 0.00 -0.09 -0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.09 -0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.02 -0.17 0.04 -0.02 0.30 -0.08 0.00 0.01 0.18 11 1 -0.04 -0.11 -0.20 -0.01 0.00 0.20 -0.05 0.21 -0.13 12 1 -0.02 -0.16 0.04 -0.01 -0.30 0.07 0.00 -0.01 -0.18 13 1 -0.01 0.17 -0.41 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 -0.10 0.43 0.08 0.02 -0.30 -0.08 0.00 0.01 -0.20 15 1 0.10 0.43 0.08 0.01 0.30 0.07 0.00 -0.01 0.20 16 1 0.01 0.17 -0.41 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7815 3307.3289 3308.9138 Red. masses -- 1.0590 1.0816 1.0756 Frc consts -- 6.8060 6.9703 6.9384 IR Inten -- 0.0009 27.4425 31.0901 Raman Activ -- 26.9303 77.5463 2.2405 Depolar (P) -- 0.7500 0.7017 0.7495 Depolar (U) -- 0.8571 0.8247 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 -0.01 -0.11 0.00 0.65 -0.07 0.00 0.40 9 1 0.00 0.00 0.01 0.11 0.00 0.64 -0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.16 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.35 16 1 0.05 0.26 0.15 -0.03 -0.16 -0.09 -0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4360 3324.5751 3379.7436 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8453 6.9316 7.5042 IR Inten -- 30.8888 1.1186 0.0006 Raman Activ -- 0.2763 361.7971 23.5262 Depolar (P) -- 0.6992 0.0786 0.7500 Depolar (U) -- 0.8230 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 0.07 -0.33 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8490 3396.7832 3403.6134 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5728 7.6028 IR Inten -- 1.5850 12.6158 40.0456 Raman Activ -- 36.0217 91.9570 97.9495 Depolar (P) -- 0.7500 0.7500 0.6027 Depolar (U) -- 0.8571 0.8571 0.7521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 0.33 -0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.34 11 1 0.07 -0.33 0.19 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 -0.03 -0.30 0.00 0.03 0.33 0.00 -0.03 -0.34 13 1 0.07 -0.32 -0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.17 14 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 0.32 0.18 -0.07 -0.32 -0.17 -0.06 -0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93805 480.00862 758.01373 X 1.00000 -0.00048 0.00002 Y 0.00048 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18044 0.11426 Rotational constants (GHZ): 4.53523 3.75981 2.38088 1 imaginary frequencies ignored. Zero-point vibrational energy 398751.3 (Joules/Mol) 95.30385 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.52 550.10 568.82 635.98 661.09 (Kelvin) 661.75 711.29 1235.48 1245.32 1254.94 1274.98 1411.93 1561.48 1590.96 1610.49 1627.41 1670.09 1672.71 1709.64 1724.11 1753.33 2009.06 2018.77 2039.74 2047.88 2277.42 2301.58 2404.80 2427.18 2427.48 2514.09 4750.85 4751.96 4758.50 4760.78 4773.04 4783.32 4862.69 4868.60 4887.21 4897.03 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.557 74.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.595 8.936 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256529D-56 -56.590864 -130.305280 Total V=0 0.185039D+14 13.267263 30.549003 Vib (Bot) 0.644349D-69 -69.190879 -159.317886 Vib (Bot) 1 0.130317D+01 0.115001 0.264800 Vib (Bot) 2 0.472118D+00 -0.325949 -0.750526 Vib (Bot) 3 0.452357D+00 -0.344519 -0.793284 Vib (Bot) 4 0.390456D+00 -0.408427 -0.940439 Vib (Bot) 5 0.370337D+00 -0.431403 -0.993342 Vib (Bot) 6 0.369825D+00 -0.432003 -0.994724 Vib (Bot) 7 0.334106D+00 -0.476116 -1.096297 Vib (V=0) 0.464782D+01 0.667249 1.536397 Vib (V=0) 1 0.189580D+01 0.277792 0.639640 Vib (V=0) 2 0.118767D+01 0.074697 0.171997 Vib (V=0) 3 0.117426D+01 0.069764 0.160638 Vib (V=0) 4 0.113439D+01 0.054764 0.126099 Vib (V=0) 5 0.112221D+01 0.050075 0.115303 Vib (V=0) 6 0.112191D+01 0.049958 0.115032 Vib (V=0) 7 0.110135D+01 0.041927 0.096541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136213D+06 5.134217 11.821972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034837 0.000027376 0.000062593 2 6 -0.000094355 -0.000044826 -0.000006813 3 6 0.000077644 -0.000029134 -0.000047317 4 6 -0.000031672 0.000082896 0.000056754 5 6 -0.000137613 -0.000015615 0.000035519 6 6 0.000074082 -0.000013436 0.000001034 7 1 0.000013576 -0.000009096 -0.000008571 8 1 -0.000000976 -0.000013519 -0.000031940 9 1 0.000014761 -0.000020449 -0.000026994 10 1 -0.000007628 0.000014375 0.000017356 11 1 -0.000028477 0.000016847 0.000004767 12 1 0.000037760 -0.000017547 -0.000045831 13 1 0.000011909 -0.000001979 -0.000008501 14 1 -0.000013252 0.000030194 0.000016389 15 1 0.000022921 -0.000020465 -0.000010693 16 1 0.000026480 0.000014379 -0.000007750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137613 RMS 0.000039579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066552 RMS 0.000021720 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00295 0.00918 0.01563 0.01655 Eigenvalues --- 0.01701 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05886 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06919 0.07540 Eigenvalues --- 0.08527 0.08742 0.10163 0.13076 0.13194 Eigenvalues --- 0.14240 0.16305 0.22113 0.38552 0.38612 Eigenvalues --- 0.38964 0.39086 0.39273 0.39608 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40262 0.48007 Eigenvalues --- 0.48487 0.57768 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.55514 -0.55511 0.15010 0.15010 -0.15001 R10 D41 D21 D34 D6 1 -0.14999 0.11765 -0.11748 0.11725 -0.11725 Angle between quadratic step and forces= 71.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145899 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00004 0.00000 -0.00019 -0.00019 2.61055 R2 4.04246 0.00005 0.00000 0.00152 0.00152 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61059 -0.00004 0.00000 -0.00004 -0.00004 2.61055 R6 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04379 0.00007 0.00000 0.00020 0.00020 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61049 -0.00005 0.00000 0.00006 0.00006 2.61055 R11 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61077 -0.00001 0.00000 -0.00022 -0.00022 2.61055 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A2 2.08834 -0.00001 0.00000 -0.00024 -0.00024 2.08810 A3 2.07415 -0.00001 0.00000 0.00023 0.00023 2.07439 A4 1.76355 0.00003 0.00000 0.00051 0.00051 1.76406 A5 1.59539 0.00002 0.00000 -0.00026 -0.00026 1.59513 A6 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A7 2.12331 0.00006 0.00000 0.00048 0.00048 2.12379 A8 2.05004 -0.00004 0.00000 -0.00014 -0.00014 2.04989 A9 2.05000 -0.00003 0.00000 -0.00011 -0.00011 2.04989 A10 1.80438 -0.00001 0.00000 0.00003 0.00003 1.80442 A11 2.08813 -0.00001 0.00000 -0.00003 -0.00003 2.08810 A12 2.07443 0.00001 0.00000 -0.00004 -0.00004 2.07439 A13 1.76397 0.00002 0.00000 0.00009 0.00009 1.76406 A14 1.59537 -0.00003 0.00000 -0.00025 -0.00025 1.59512 A15 2.00152 0.00001 0.00000 0.00013 0.00013 2.00165 A16 1.80416 0.00000 0.00000 0.00026 0.00026 1.80442 A17 1.59560 -0.00003 0.00000 -0.00048 -0.00048 1.59513 A18 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A19 2.07409 0.00001 0.00000 0.00030 0.00030 2.07439 A20 2.08846 -0.00001 0.00000 -0.00036 -0.00036 2.08810 A21 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12337 0.00006 0.00000 0.00042 0.00042 2.12379 A23 2.05019 -0.00003 0.00000 -0.00030 -0.00030 2.04989 A24 2.05020 -0.00003 0.00000 -0.00031 -0.00031 2.04989 A25 1.80464 0.00000 0.00000 -0.00022 -0.00022 1.80442 A26 1.59497 0.00001 0.00000 0.00016 0.00016 1.59512 A27 1.76419 0.00002 0.00000 -0.00013 -0.00013 1.76406 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A30 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 D1 1.13158 -0.00003 0.00000 -0.00143 -0.00143 1.13015 D2 -1.63591 -0.00003 0.00000 -0.00209 -0.00209 -1.63800 D3 3.07283 0.00000 0.00000 -0.00089 -0.00089 3.07194 D4 0.30534 0.00000 0.00000 -0.00155 -0.00155 0.30379 D5 -0.59978 -0.00005 0.00000 -0.00122 -0.00122 -0.60100 D6 2.91591 -0.00004 0.00000 -0.00188 -0.00188 2.91404 D7 -0.00223 0.00001 0.00000 0.00223 0.00223 0.00000 D8 -2.09890 0.00001 0.00000 0.00221 0.00221 -2.09669 D9 2.16843 0.00001 0.00000 0.00226 0.00226 2.17070 D10 -2.17297 0.00000 0.00000 0.00226 0.00226 -2.17070 D11 2.01355 0.00000 0.00000 0.00225 0.00225 2.01580 D12 -0.00230 0.00001 0.00000 0.00230 0.00230 0.00000 D13 2.09429 0.00000 0.00000 0.00240 0.00240 2.09669 D14 -0.00239 0.00000 0.00000 0.00238 0.00238 0.00000 D15 -2.01823 0.00001 0.00000 0.00244 0.00244 -2.01580 D16 -1.12939 0.00002 0.00000 -0.00075 -0.00075 -1.13015 D17 -3.07107 0.00000 0.00000 -0.00088 -0.00088 -3.07194 D18 0.60204 -0.00001 0.00000 -0.00104 -0.00104 0.60100 D19 1.63811 0.00002 0.00000 -0.00010 -0.00010 1.63801 D20 -0.30356 0.00000 0.00000 -0.00022 -0.00022 -0.30379 D21 -2.91365 -0.00002 0.00000 -0.00039 -0.00039 -2.91403 D22 -0.00214 0.00000 0.00000 0.00214 0.00214 0.00000 D23 2.09433 0.00001 0.00000 0.00235 0.00235 2.09669 D24 -2.17307 0.00001 0.00000 0.00236 0.00236 -2.17070 D25 2.16854 0.00000 0.00000 0.00216 0.00216 2.17070 D26 -2.01817 0.00000 0.00000 0.00237 0.00237 -2.01580 D27 -0.00239 0.00001 0.00000 0.00238 0.00238 0.00000 D28 -2.09894 0.00000 0.00000 0.00225 0.00225 -2.09669 D29 -0.00247 0.00001 0.00000 0.00246 0.00246 0.00000 D30 2.01332 0.00001 0.00000 0.00247 0.00247 2.01579 D31 1.13138 -0.00003 0.00000 -0.00123 -0.00123 1.13015 D32 -1.63742 0.00000 0.00000 -0.00059 -0.00059 -1.63800 D33 -0.60008 0.00000 0.00000 -0.00091 -0.00091 -0.60099 D34 2.91431 0.00003 0.00000 -0.00027 -0.00027 2.91404 D35 3.07297 -0.00003 0.00000 -0.00102 -0.00103 3.07194 D36 0.30417 0.00000 0.00000 -0.00038 -0.00038 0.30379 D37 -1.12944 0.00002 0.00000 -0.00071 -0.00071 -1.13015 D38 0.60165 0.00003 0.00000 -0.00066 -0.00066 0.60100 D39 -3.07147 0.00000 0.00000 -0.00047 -0.00047 -3.07194 D40 1.63936 0.00000 0.00000 -0.00135 -0.00135 1.63801 D41 -2.91274 0.00000 0.00000 -0.00130 -0.00130 -2.91404 D42 -0.30268 -0.00003 0.00000 -0.00111 -0.00111 -0.30379 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:53:20 2013.