Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87530/Gau-24105.inp" -scrdir="/home/scan-user-1/run/87530/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24106. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6465645.cx1b/rwf ---------------------------------------------------------- # opt=(calcall,qst2) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=202/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=202/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14872 -0.38189 1.42532 C -0.14872 0.68439 0.61389 H -0.14872 -1.4022 1.04976 H -0.14872 -0.2663 2.505 H -0.14872 1.67313 1.07187 C -0.14872 0.68439 -0.85753 C -0.14872 -0.38189 -1.66896 H -0.14872 1.67313 -1.3155 H -0.14872 -0.2663 -2.74864 H -0.14872 -1.4022 -1.2934 C 1.29062 -1.55591 -0.48999 C 1.28857 -1.53112 0.84072 H 1.29869 -2.48999 -1.04678 H 1.28433 -0.64321 -1.0812 H 1.2805 -0.59704 1.39751 H 1.29486 -2.44382 1.43193 Add virtual bond connecting atoms C12 and H3 Dist= 2.76D+00. Add virtual bond connecting atoms H14 and C7 Dist= 2.97D+00. Add virtual bond connecting atoms H15 and C1 Dist= 2.73D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82743 -0.31212 -2.02034 C -1.40504 1.06228 -2.04319 H -0.32531 -0.47336 -1.08933 H -0.13291 -0.36992 -2.83226 H -0.73734 1.89145 -1.93576 C -2.70135 1.28854 -2.26818 C -3.75255 0.29533 -1.92682 H -2.99354 2.21848 -2.70947 H -4.59997 0.50363 -2.546 H -4.01964 0.3809 -0.89423 C -3.35507 -1.08933 -2.14888 C -1.8372 -1.39745 -2.20925 H -3.70718 -1.63065 -1.29572 H -3.83036 -1.43899 -3.04149 H -1.63729 -1.85387 -3.15614 H -1.66303 -2.08634 -1.40925 Iteration 1 RMS(Cart)= 0.10294670 RMS(Int)= 0.55578860 Iteration 2 RMS(Cart)= 0.08217765 RMS(Int)= 0.53601509 Iteration 3 RMS(Cart)= 0.05461749 RMS(Int)= 0.53629189 Iteration 4 RMS(Cart)= 0.01863014 RMS(Int)= 0.54149350 Iteration 5 RMS(Cart)= 0.01361664 RMS(Int)= 0.54516203 Iteration 6 RMS(Cart)= 0.00927266 RMS(Int)= 0.54773115 Iteration 7 RMS(Cart)= 0.00376341 RMS(Int)= 0.54869249 Iteration 8 RMS(Cart)= 0.00168973 RMS(Int)= 0.54902949 Iteration 9 RMS(Cart)= 0.00083552 RMS(Int)= 0.54916690 Iteration 10 RMS(Cart)= 0.00042745 RMS(Int)= 0.54922863 Iteration 11 RMS(Cart)= 0.00022075 RMS(Int)= 0.54925812 Iteration 12 RMS(Cart)= 0.00011428 RMS(Int)= 0.54927271 Iteration 13 RMS(Cart)= 0.00005918 RMS(Int)= 0.54928007 Iteration 14 RMS(Cart)= 0.00003064 RMS(Int)= 0.54928381 Iteration 15 RMS(Cart)= 0.00001585 RMS(Int)= 0.54928573 Iteration 16 RMS(Cart)= 0.00000820 RMS(Int)= 0.54928672 Iteration 17 RMS(Cart)= 0.00000424 RMS(Int)= 0.54928722 Iteration 18 RMS(Cart)= 0.00000219 RMS(Int)= 0.54928749 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.54928762 Iteration 20 RMS(Cart)= 0.00000059 RMS(Int)= 0.54928769 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.54928773 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.54928775 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.54928776 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.54928776 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.54928776 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.54928776 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.54928777 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.54928777 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.54928777 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5321 2.6747 0.1428 0.1427 0.9992 2 2.0546 1.9683 -0.0163 -0.0863 5.3020 3 2.0520 2.0370 -0.0150 -0.0150 1.0000 4 3.6488 3.2897 -0.4124 -0.3591 0.8708 5 2.7318 3.3574 0.5986 0.6256 1.0451 6 2.0592 2.0406 -0.0186 -0.0186 1.0000 7 2.7806 2.6344 -0.1289 -0.1461 1.1337 8 2.7555 3.4062 0.6029 0.6508 1.0795 9 2.5321 2.6593 0.1380 0.1272 0.9219 10 2.0592 2.0406 -0.0186 -0.0186 1.0000 11 2.0520 2.0370 -0.0150 -0.0150 1.0000 12 2.0546 2.0383 -0.0163 -0.0163 1.0000 13 4.1574 3.4413 -0.7015 -0.7161 1.0209 14 2.9684 3.4397 0.4652 0.4713 1.0132 15 2.5151 2.7347 0.2070 0.2196 1.0608 16 2.0550 2.0385 -0.0165 -0.0165 1.0000 17 2.0550 2.0032 -0.0165 -0.0518 3.1406 18 2.0550 1.9614 -0.0165 -0.0936 5.6699 19 2.0550 2.0385 -0.0165 -0.0165 1.0000 20 2.1384 2.1459 -0.1135 0.0075 -0.0660 21 2.1146 1.9891 -0.1250 -0.1255 1.0043 22 1.8653 1.9281 0.0616 0.0628 1.0192 23 1.6778 1.9081 0.2224 0.2303 1.0355 24 2.0301 2.0154 -0.0522 -0.0148 0.2828 25 0.8458 1.3296 0.5241 0.4838 0.9230 26 1.4240 1.8247 0.3624 0.4007 1.1057 27 1.9438 1.9330 -0.0324 -0.0108 0.3343 28 1.6058 1.4193 -0.1191 -0.1865 1.5665 29 2.0573 2.0294 0.0020 -0.0279 30 2.2213 2.2303 -0.0430 0.0090 -0.2098 31 2.0046 2.0222 0.0400 0.0177 0.4415 32 1.7037 1.2163 -0.4807 -0.4874 1.0140 33 2.2213 2.2269 -0.0430 0.0056 -0.1310 34 2.0046 2.0146 0.0346 0.0101 0.2910 35 2.0573 2.0416 0.0085 -0.0157 36 2.1146 1.9789 -0.1210 -0.1357 1.1215 37 2.1384 2.1996 -0.1078 0.0612 -0.5679 38 1.6711 1.8126 0.1595 0.1415 0.8875 39 1.4764 1.7506 0.2887 0.2742 0.9497 40 2.0301 1.9884 -0.0535 -0.0418 0.7811 41 2.2014 2.1496 -0.1563 -0.0518 0.3317 42 1.9712 1.6822 -0.2901 -0.2889 0.9960 43 0.8149 1.2125 0.5256 0.3975 0.7563 44 1.2814 1.7246 0.4536 0.4432 0.9772 45 2.1233 2.1140 -0.0363 -0.0093 0.2566 46 1.7608 1.7964 0.0414 0.0356 0.8600 47 0.7332 1.2746 0.5797 0.5414 0.9338 48 2.1270 1.9797 -0.1503 -0.1473 0.9798 49 2.1270 2.1090 -0.1059 -0.0180 0.1695 50 2.0293 2.0616 -0.0485 0.0324 -0.6671 51 1.8912 2.0094 0.1088 0.1182 1.0863 52 0.8342 1.3044 0.5182 0.4702 0.9073 53 1.9169 1.8980 -0.0399 -0.0189 0.4721 54 1.7178 1.9861 0.2469 0.2683 1.0867 55 1.4135 1.7985 0.3557 0.3850 1.0824 56 1.5728 1.3874 -0.1186 -0.1854 1.5632 57 2.1270 2.1370 -0.1246 0.0100 -0.0806 58 2.1270 1.9768 -0.1475 -0.1501 1.0180 59 2.0293 2.0216 -0.0469 -0.0077 0.1635 60 1.9266 1.2762 -0.5960 -0.6504 1.0912 61 1.7163 1.2384 -0.4797 -0.4779 0.9962 62 3.1416 2.1005 -1.0507 -1.0411 0.9909 63 0.0000 -1.0964 -1.0850 -1.0964 1.0105 64 0.0000 -0.4845 -0.5227 -0.4845 0.9268 65 3.1416 2.6019 -0.5571 -0.5397 0.9689 66 -2.2503 -2.6738 -0.4340 -0.4235 0.9759 67 0.8913 0.4125 -0.4683 -0.4787 1.0223 68 -1.6770 -2.0361 -0.4390 -0.3591 0.8180 69 1.4646 1.0502 -0.4733 -0.4143 0.8754 70 1.4657 1.8440 0.3575 0.3783 1.0584 71 -1.6759 -1.8619 -0.1895 -0.1859 0.9813 72 -0.1388 -0.3402 -0.1802 -0.2014 1.1174 73 -0.7212 -0.4281 0.2628 0.2932 1.1155 74 1.3163 1.6504 0.3224 0.3341 1.0366 75 -3.0829 -2.6675 0.4111 0.4154 1.0105 76 1.3523 1.6733 0.2932 0.3210 1.0950 77 -2.8934 -2.5314 0.3527 0.3620 1.0263 78 -1.0094 -0.5661 0.4415 0.4433 1.0041 79 -3.0665 -2.6488 0.4032 0.4177 1.0360 80 -1.0290 -0.5703 0.4627 0.4587 0.9912 81 0.8550 1.3949 0.5515 0.5399 0.9791 82 -1.9432 -1.7150 0.2470 0.2283 0.9242 83 0.1870 0.6125 0.4948 0.4255 0.8599 84 2.2170 2.6056 0.4119 0.3885 0.9432 85 0.0000 0.1995 0.2421 0.1995 0.8240 86 3.1416 -2.9397 -2.8998 -6.0813 2.0971 87 3.1416 -2.9971 -2.9342 -6.1387 2.0921 88 0.0000 0.1469 0.2070 0.1469 0.7095 89 -1.9286 -1.7483 0.1928 0.1803 0.9354 90 0.1853 0.6035 0.4866 0.4181 0.8593 91 2.2204 2.5988 0.3979 0.3783 0.9509 92 3.1416 -3.0019 -2.9377 -6.1435 2.0913 93 0.0000 0.6737 0.7278 0.6737 0.9256 94 -0.7176 -0.6266 0.0375 0.0910 2.4235 95 -1.1590 -1.2279 -0.0262 -0.0690 2.6363 96 0.0000 0.1373 0.2042 0.1373 0.6721 97 3.1416 -2.4704 -2.4135 -5.6120 2.3253 98 2.4240 2.5126 0.0379 0.0885 2.3371 99 1.9826 1.9112 -0.0258 -0.0714 2.7660 100 0.6527 0.4947 -0.1439 -0.1580 1.0981 101 3.0718 2.7280 -0.3394 -0.3438 1.0130 102 -1.1627 -1.5337 -0.3278 -0.3710 1.1319 103 3.0235 2.7724 -0.2882 -0.2511 0.8712 104 -0.8406 -1.2775 -0.4837 -0.4369 0.9032 105 1.2081 0.7440 -0.4721 -0.4641 0.9830 106 -1.6227 -1.6639 -0.0710 -0.0413 0.5809 107 0.7964 0.5694 -0.2665 -0.2271 0.8520 108 2.8451 2.5909 -0.2549 -0.2543 0.9975 109 1.9802 1.7375 -0.2016 -0.2427 1.2037 110 -2.1803 -2.5345 -0.3534 -0.3543 1.0024 111 -0.2237 -0.5189 -0.3933 -0.2952 0.7506 112 0.0225 -0.0086 -0.0017 -0.0312 113 -0.8704 -1.5330 -0.6318 -0.6626 1.0487 114 2.2712 2.1909 -0.0922 -0.0803 0.8711 115 -2.2487 -2.1575 0.1152 0.0912 0.7914 116 -1.6654 -1.5014 0.1228 0.1640 1.3350 117 3.1416 2.6013 -0.5149 -0.5402 1.0492 118 0.0000 0.0420 0.0247 0.0420 1.7027 119 0.8929 1.5256 0.6491 0.6326 0.9746 120 1.4762 2.1817 0.6568 0.7054 1.0741 121 0.0000 0.0012 0.0190 0.0012 0.0638 122 -3.1416 -2.5581 0.5586 0.5835 1.0445 123 -1.8062 -2.0345 -0.2274 -0.2282 1.0036 124 1.3353 1.6730 0.3398 0.3377 0.9938 125 -0.1393 -0.3364 -0.1717 -0.1971 1.1478 126 1.5076 1.9264 0.3924 0.4187 1.0670 127 -1.6339 -1.8112 -0.1812 -0.1772 0.9783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4154 1.3399 1.491 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0416 1.0872 1.07 calculate D2E/DX2 analyti! ! R3 R(1,4) 1.0779 1.0858 1.07 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.7408 1.9309 1.4944 calculate D2E/DX2 analyti! ! R5 R(1,15) 1.7766 1.4456 2.0792 calculate D2E/DX2 analyti! ! R6 R(2,5) 1.0798 1.0897 1.07 calculate D2E/DX2 analyti! ! R7 R(2,6) 1.3941 1.4714 1.335 calculate D2E/DX2 analyti! ! R8 R(3,12) 1.8025 1.4581 2.0962 calculate D2E/DX2 analyti! ! R9 R(6,7) 1.4072 1.3399 1.4859 calculate D2E/DX2 analyti! ! R10 R(6,8) 1.0798 1.0897 1.07 calculate D2E/DX2 analyti! ! R11 R(7,9) 1.0779 1.0858 1.07 calculate D2E/DX2 analyti! ! R12 R(7,10) 1.0786 1.0872 1.07 calculate D2E/DX2 analyti! ! R13 R(7,11) 1.8211 2.2 1.4576 calculate D2E/DX2 analyti! ! R14 R(7,14) 1.8202 1.5708 2.0631 calculate D2E/DX2 analyti! ! R15 R(11,12) 1.4471 1.3309 1.55 calculate D2E/DX2 analyti! ! R16 R(11,13) 1.0787 1.0875 1.07 calculate D2E/DX2 analyti! ! R17 R(11,14) 1.06 1.0875 1.07 calculate D2E/DX2 analyti! ! R18 R(12,15) 1.0379 1.0875 1.07 calculate D2E/DX2 analyti! ! R19 R(12,16) 1.0787 1.0875 1.07 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 122.9506 122.5214 109.5137 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 113.967 121.1601 106.8352 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 110.4746 106.8753 113.9385 calculate D2E/DX2 analyti! ! A4 A(2,1,15) 109.3266 96.1302 121.6185 calculate D2E/DX2 analyti! ! A5 A(3,1,4) 115.4723 116.3185 110.3345 calculate D2E/DX2 analyti! ! A6 A(3,1,12) 76.1789 48.4607 108.5197 calculate D2E/DX2 analyti! ! A7 A(3,1,15) 104.5468 81.5865 123.1178 calculate D2E/DX2 analyti! ! A8 A(4,1,12) 110.7512 111.3708 107.6638 calculate D2E/DX2 analyti! ! A9 A(4,1,15) 81.318 92.004 78.3606 calculate D2E/DX2 analyti! ! A10 A(1,2,5) 116.2779 117.8764 118.1019 calculate D2E/DX2 analyti! ! A11 A(1,2,6) 127.7878 127.2708 122.3427 calculate D2E/DX2 analyti! ! A12 A(5,2,6) 115.8655 114.8529 119.4399 calculate D2E/DX2 analyti! ! A13 A(1,3,12) 69.6888 97.614 42.5321 calculate D2E/DX2 analyti! ! A14 A(2,6,7) 127.5938 127.2708 122.3386 calculate D2E/DX2 analyti! ! A15 A(2,6,8) 115.4293 114.8529 118.814 calculate D2E/DX2 analyti! ! A16 A(7,6,8) 116.9768 117.8764 118.8474 calculate D2E/DX2 analyti! ! A17 A(6,7,9) 113.3826 121.1601 107.29 calculate D2E/DX2 analyti! ! A18 A(6,7,10) 126.028 122.5214 110.1714 calculate D2E/DX2 analyti! ! A19 A(6,7,11) 103.8557 95.7469 114.0193 calculate D2E/DX2 analyti! ! A20 A(6,7,14) 100.3022 84.5941 117.6742 calculate D2E/DX2 analyti! ! A21 A(9,7,10) 113.9264 116.3185 110.1931 calculate D2E/DX2 analyti! ! A22 A(9,7,11) 123.1629 126.1328 108.2246 calculate D2E/DX2 analyti! ! A23 A(9,7,14) 96.3851 112.9398 79.6961 calculate D2E/DX2 analyti! ! A24 A(10,7,11) 69.4691 46.6929 106.9219 calculate D2E/DX2 analyti! ! A25 A(10,7,14) 98.8151 73.4189 125.3952 calculate D2E/DX2 analyti! ! A26 A(7,11,12) 121.1256 121.6586 117.5043 calculate D2E/DX2 analyti! ! A27 A(7,11,13) 102.924 100.8852 105.6268 calculate D2E/DX2 analyti! ! A28 A(7,11,14) 73.0309 42.0114 108.445 calculate D2E/DX2 analyti! ! A29 A(12,11,13) 113.427 121.8655 104.6398 calculate D2E/DX2 analyti! ! A30 A(12,11,14) 120.8365 121.8655 109.7268 calculate D2E/DX2 analyti! ! A31 A(13,11,14) 118.1227 116.269 110.7117 calculate D2E/DX2 analyti! ! A32 A(1,12,11) 115.1284 108.3575 120.8237 calculate D2E/DX2 analyti! ! A33 A(1,12,15) 74.7367 47.7959 107.1823 calculate D2E/DX2 analyti! ! A34 A(1,12,16) 108.7499 109.8305 105.2531 calculate D2E/DX2 analyti! ! A35 A(3,12,11) 113.7971 98.4247 126.7173 calculate D2E/DX2 analyti! ! A36 A(3,12,15) 103.0442 80.9867 121.7416 calculate D2E/DX2 analyti! ! A37 A(3,12,16) 79.492 90.113 76.5246 calculate D2E/DX2 analyti! ! A38 A(11,12,15) 122.4405 121.8655 107.5911 calculate D2E/DX2 analyti! ! A39 A(11,12,16) 113.2639 121.8655 104.9672 calculate D2E/DX2 analyti! ! A40 A(15,12,16) 115.8294 116.269 110.8916 calculate D2E/DX2 analyti! ! A41 A(7,14,11) 73.1193 110.3852 42.0834 calculate D2E/DX2 analyti! ! A42 A(1,15,12) 70.9579 98.3385 43.3678 calculate D2E/DX2 analyti! ! D1 D(3,1,2,5) 120.3477 180.0 59.598 calculate D2E/DX2 analyti! ! D2 D(3,1,2,6) -62.8174 0.0 -124.334 calculate D2E/DX2 analyti! ! D3 D(4,1,2,5) -27.7577 0.0 -59.9016 calculate D2E/DX2 analyti! ! D4 D(4,1,2,6) 149.0772 180.0 116.1663 calculate D2E/DX2 analyti! ! D5 D(12,1,2,5) -153.1992 -128.9345 -178.6644 calculate D2E/DX2 analyti! ! D6 D(12,1,2,6) 23.6357 51.0655 -2.5965 calculate D2E/DX2 analyti! ! D7 D(15,1,2,5) -116.6604 -96.0873 -146.3906 calculate D2E/DX2 analyti! ! D8 D(15,1,2,6) 60.1746 83.9127 29.6773 calculate D2E/DX2 analyti! ! D9 D(2,1,3,12) 105.6531 83.9772 124.939 calculate D2E/DX2 analyti! ! D10 D(4,1,3,12) -106.6764 -96.0228 -117.7368 calculate D2E/DX2 analyti! ! D11 D(15,1,3,12) -19.4922 -7.9553 -28.6043 calculate D2E/DX2 analyti! ! D12 D(2,1,12,11) -24.5259 -41.3235 -11.2068 calculate D2E/DX2 analyti! ! D13 D(2,1,12,15) 94.5633 75.4183 112.3576 calculate D2E/DX2 analyti! ! D14 D(2,1,12,16) -152.8362 -176.6369 -129.5296 calculate D2E/DX2 analyti! ! D15 D(3,1,12,11) 95.8751 77.481 111.0787 calculate D2E/DX2 analyti! ! D16 D(3,1,12,15) -145.0357 -165.7773 -125.3568 calculate D2E/DX2 analyti! ! D17 D(3,1,12,16) -32.4352 -57.8324 -7.244 calculate D2E/DX2 analyti! ! D18 D(4,1,12,11) -151.7658 -175.6978 -129.4963 calculate D2E/DX2 analyti! ! D19 D(4,1,12,15) -32.6766 -58.956 -5.9318 calculate D2E/DX2 analyti! ! D20 D(4,1,12,16) 79.9239 48.9888 112.1809 calculate D2E/DX2 analyti! ! D21 D(2,1,15,12) -98.2604 -111.3393 -83.0359 calculate D2E/DX2 analyti! ! D22 D(3,1,15,12) 35.0928 10.7137 67.4173 calculate D2E/DX2 analyti! ! D23 D(4,1,15,12) 149.2879 127.0272 174.2297 calculate D2E/DX2 analyti! ! D24 D(1,2,6,7) 11.4309 0.0 27.7436 calculate D2E/DX2 analyti! ! D25 D(1,2,6,8) -168.4306 180.0 -152.2954 calculate D2E/DX2 analyti! ! D26 D(5,2,6,7) -171.723 180.0 -156.2393 calculate D2E/DX2 analyti! ! D27 D(5,2,6,8) 8.4155 0.0 23.7217 calculate D2E/DX2 analyti! ! D28 D(1,3,12,11) -100.1704 -110.5035 -88.4094 calculate D2E/DX2 analyti! ! D29 D(1,3,12,15) 34.5757 10.6187 66.377 calculate D2E/DX2 analyti! ! D30 D(1,3,12,16) 148.8992 127.2218 172.8136 calculate D2E/DX2 analyti! ! D31 D(2,6,7,9) -171.9945 180.0 -156.6339 calculate D2E/DX2 analyti! ! D32 D(2,6,7,10) 38.5974 0.0 83.3995 calculate D2E/DX2 analyti! ! D33 D(2,6,7,11) -35.9009 -41.1134 -36.8118 calculate D2E/DX2 analyti! ! D34 D(2,6,7,14) -70.3557 -66.4036 -69.4018 calculate D2E/DX2 analyti! ! D35 D(8,6,7,9) 7.8651 0.0 23.4051 calculate D2E/DX2 analyti! ! D36 D(8,6,7,10) -141.543 180.0 -96.5614 calculate D2E/DX2 analyti! ! D37 D(8,6,7,11) 143.9587 138.8866 143.2272 calculate D2E/DX2 analyti! ! D38 D(8,6,7,14) 109.5039 113.5964 110.6372 calculate D2E/DX2 analyti! ! D39 D(6,7,11,12) 28.3425 37.3942 20.9086 calculate D2E/DX2 analyti! ! D40 D(6,7,11,13) 156.3003 175.9985 137.1094 calculate D2E/DX2 analyti! ! D41 D(6,7,11,14) -87.8758 -66.6197 -104.1778 calculate D2E/DX2 analyti! ! D42 D(9,7,11,12) 158.8446 173.2322 140.2029 calculate D2E/DX2 analyti! ! D43 D(9,7,11,13) -73.1976 -48.1635 -103.5963 calculate D2E/DX2 analyti! ! D44 D(9,7,11,14) 42.6263 69.2183 15.1165 calculate D2E/DX2 analyti! ! D45 D(10,7,11,12) -95.3355 -92.9719 -101.1094 calculate D2E/DX2 analyti! ! D46 D(10,7,11,13) 32.6223 45.6325 15.0914 calculate D2E/DX2 analyti! ! D47 D(10,7,11,14) 148.4461 163.0143 133.8042 calculate D2E/DX2 analyti! ! D48 D(6,7,14,11) 99.5527 113.4572 90.3552 calculate D2E/DX2 analyti! ! D49 D(9,7,14,11) -145.2186 -124.92 -165.4182 calculate D2E/DX2 analyti! ! D50 D(10,7,14,11) -29.7304 -12.8151 -57.8877 calculate D2E/DX2 analyti! ! D51 D(7,11,12,1) -0.4942 1.2912 1.101 calculate D2E/DX2 analyti! ! D52 D(7,11,12,15) -87.8339 -49.8706 -122.2699 calculate D2E/DX2 analyti! ! D53 D(7,11,12,16) 125.5287 130.1296 119.5665 calculate D2E/DX2 analyti! ! D54 D(13,11,12,1) -123.614 -128.8384 -115.6359 calculate D2E/DX2 analyti! ! D55 D(13,11,12,3) -86.0229 -95.4175 -81.3436 calculate D2E/DX2 analyti! ! D56 D(13,11,12,15) 149.0463 179.9999 120.9932 calculate D2E/DX2 analyti! ! D57 D(13,11,12,16) 2.4089 0.0 2.8296 calculate D2E/DX2 analyti! ! D58 D(14,11,12,1) 87.4092 51.1618 125.5485 calculate D2E/DX2 analyti! ! D59 D(14,11,12,3) 125.0003 84.5827 159.8408 calculate D2E/DX2 analyti! ! D60 D(14,11,12,15) 0.0695 0.0001 2.1776 calculate D2E/DX2 analyti! ! D61 D(14,11,12,16) -146.5679 -179.9998 -115.986 calculate D2E/DX2 analyti! ! D62 D(12,11,14,7) -116.5681 -103.4904 -129.5516 calculate D2E/DX2 analyti! ! D63 D(13,11,14,7) 95.8576 76.5097 115.4476 calculate D2E/DX2 analyti! ! D64 D(3,12,15,1) -19.2729 -7.9806 -27.6569 calculate D2E/DX2 analyti! ! D65 D(11,12,15,1) 110.3723 86.3818 131.3518 calculate D2E/DX2 analyti! ! D66 D(16,12,15,1) -103.7735 -93.6183 -114.3794 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 -0.016573 -0.385661 1.504284 2 6 0 -0.342266 0.653285 0.599923 3 1 0 -0.487560 -1.314580 1.493393 4 1 0 0.301393 -0.038446 2.473955 5 1 0 -0.690752 1.576678 1.038024 6 6 0 -0.210613 0.650213 -0.787933 7 6 0 0.063976 -0.449587 -1.621801 8 1 0 -0.333765 1.609838 -1.267497 9 1 0 0.252104 -0.173051 -2.646524 10 1 0 -0.324517 -1.448723 -1.502599 11 6 0 1.209873 -1.467268 -0.638188 12 6 0 1.174389 -1.447649 0.808369 13 1 0 1.077874 -2.452532 -1.057117 14 1 0 1.799564 -0.770213 -1.176755 15 1 0 1.714616 -0.761488 1.369308 16 1 0 1.062586 -2.427646 1.245150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415399 0.000000 3 H 1.041555 2.166077 0.000000 4 H 1.077925 2.098757 1.792335 0.000000 5 H 2.126662 1.079828 2.933943 2.377998 0.000000 6 C 2.522885 1.394091 3.023501 3.372879 2.103091 7 C 3.127776 2.513447 3.279762 4.123180 3.427832 8 H 3.430072 2.098171 4.024722 4.137478 2.333230 9 H 4.164925 3.402283 4.357649 5.122485 4.186457 10 H 3.204103 2.973105 3.003422 4.265398 3.967612 11 C 2.695223 2.904961 2.729144 3.542923 3.960766 12 C 1.740835 2.599542 1.802509 2.349926 3.560624 13 H 3.468507 3.795877 3.201658 4.347321 4.873621 14 H 3.261013 3.125759 3.557662 4.013437 4.076127 15 H 1.776649 2.612336 2.273959 1.933968 3.370840 16 H 2.324098 3.447036 1.924445 2.792427 4.376266 6 7 8 9 10 6 C 0.000000 7 C 1.407229 0.000000 8 H 1.079828 2.127196 0.000000 9 H 2.084761 1.077925 2.328873 0.000000 10 H 2.220192 1.078614 3.067597 1.807871 0.000000 11 C 2.554198 1.821056 3.499632 2.574050 1.761222 12 C 2.977824 2.852170 3.991488 3.796248 2.754505 13 H 3.370413 2.314875 4.305791 2.898991 1.781232 14 H 2.491908 1.820201 3.197494 2.216181 2.253502 15 H 3.217623 3.430543 4.095338 4.314175 3.588622 16 H 3.902266 3.623444 4.956255 4.570034 3.229933 11 12 13 14 15 11 C 0.000000 12 C 1.447126 0.000000 13 H 1.078736 2.121118 0.000000 14 H 1.060036 2.188717 1.834489 0.000000 15 H 2.186992 1.037938 3.025328 2.547495 0.000000 16 H 2.119194 1.078736 2.302452 3.025863 1.793500 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 1.420570 0.610617 0.243560 2 6 0 0.285308 1.411230 -0.027647 3 1 0 1.549958 0.096182 1.139915 4 1 0 2.325952 0.961884 -0.224218 5 1 0 0.474251 2.453844 -0.235697 6 6 0 -1.044996 1.004329 -0.118276 7 6 0 -1.589513 -0.239270 0.252204 8 1 0 -1.727305 1.736678 -0.523427 9 1 0 -2.619739 -0.359659 -0.041161 10 1 0 -1.309293 -0.822842 1.114949 11 6 0 -0.284413 -1.433196 -0.180809 12 6 0 1.110779 -1.048995 -0.180967 13 1 0 -0.498780 -2.269905 0.465438 14 1 0 -0.883923 -1.303112 -1.045299 15 1 0 1.574504 -0.636173 -1.012744 16 1 0 1.727966 -1.685189 0.433857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6856083 4.2598286 2.3979163 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4931893103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.465527652 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.33D+01 5.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+01 5.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D-02 4.22D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.81D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.17D-08 3.19D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 63.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18767 -10.18327 -10.18044 -10.17887 -10.16563 Alpha occ. eigenvalues -- -10.16209 -0.82528 -0.75077 -0.73712 -0.61830 Alpha occ. eigenvalues -- -0.60902 -0.49884 -0.49689 -0.48111 -0.44568 Alpha occ. eigenvalues -- -0.43012 -0.39628 -0.38458 -0.35037 -0.33795 Alpha occ. eigenvalues -- -0.31295 -0.21815 -0.19068 Alpha virt. eigenvalues -- 0.02170 0.05180 0.09408 0.11457 0.13239 Alpha virt. eigenvalues -- 0.14144 0.15614 0.17819 0.19062 0.20819 Alpha virt. eigenvalues -- 0.21435 0.24236 0.26239 0.27481 0.28584 Alpha virt. eigenvalues -- 0.38167 0.46004 0.47538 0.52458 0.53727 Alpha virt. eigenvalues -- 0.56310 0.57023 0.58947 0.59576 0.63543 Alpha virt. eigenvalues -- 0.64153 0.65854 0.70577 0.70977 0.77065 Alpha virt. eigenvalues -- 0.81049 0.84454 0.85701 0.88083 0.89029 Alpha virt. eigenvalues -- 0.90119 0.91010 0.91673 0.91911 0.93692 Alpha virt. eigenvalues -- 0.94668 0.96031 1.02432 1.03701 1.06046 Alpha virt. eigenvalues -- 1.10682 1.18138 1.29117 1.33536 1.37124 Alpha virt. eigenvalues -- 1.43577 1.50119 1.58121 1.61741 1.65596 Alpha virt. eigenvalues -- 1.72877 1.76103 1.84319 1.85719 1.89538 Alpha virt. eigenvalues -- 1.93465 1.95932 2.02943 2.05089 2.08237 Alpha virt. eigenvalues -- 2.14992 2.19340 2.22233 2.27182 2.28187 Alpha virt. eigenvalues -- 2.31167 2.37479 2.48948 2.55326 2.56206 Alpha virt. eigenvalues -- 2.59276 2.65026 2.66739 2.74279 2.90297 Alpha virt. eigenvalues -- 3.09513 4.09269 4.17947 4.24103 4.35254 Alpha virt. eigenvalues -- 4.43698 4.55727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212423 0.441463 0.364399 0.375281 -0.062482 -0.046192 2 C 0.441463 4.852848 -0.018945 -0.035534 0.363645 0.660263 3 H 0.364399 -0.018945 0.590034 -0.039761 0.003479 -0.004063 4 H 0.375281 -0.035534 -0.039761 0.582745 -0.006899 0.003601 5 H -0.062482 0.363645 0.003479 -0.006899 0.623982 -0.034661 6 C -0.046192 0.660263 -0.004063 0.003601 -0.034661 4.815598 7 C -0.028326 -0.048869 0.003368 0.000329 0.007182 0.452552 8 H 0.007112 -0.037143 -0.000176 -0.000141 -0.010793 0.362501 9 H 0.000214 0.005000 -0.000116 0.000009 -0.000189 -0.031628 10 H 0.003162 -0.009633 0.004191 -0.000169 -0.000043 -0.015653 11 C -0.035874 -0.019646 -0.012122 0.003897 0.000252 -0.049034 12 C 0.223281 -0.043980 -0.074070 -0.023492 0.003357 -0.020089 13 H 0.002064 0.000652 0.000990 -0.000129 0.000006 0.004339 14 H 0.004476 0.002943 0.000118 -0.000169 -0.000034 -0.010392 15 H -0.067808 -0.007214 0.003992 -0.007849 -0.000230 0.003168 16 H -0.025973 0.003487 -0.010272 0.001369 -0.000124 0.000469 7 8 9 10 11 12 1 C -0.028326 0.007112 0.000214 0.003162 -0.035874 0.223281 2 C -0.048869 -0.037143 0.005000 -0.009633 -0.019646 -0.043980 3 H 0.003368 -0.000176 -0.000116 0.004191 -0.012122 -0.074070 4 H 0.000329 -0.000141 0.000009 -0.000169 0.003897 -0.023492 5 H 0.007182 -0.010793 -0.000189 -0.000043 0.000252 0.003357 6 C 0.452552 0.362501 -0.031628 -0.015653 -0.049034 -0.020089 7 C 5.252714 -0.061745 0.366543 0.367712 0.178968 -0.025347 8 H -0.061745 0.625757 -0.006173 0.003090 0.003560 0.000425 9 H 0.366543 -0.006173 0.573965 -0.043279 -0.008609 0.001719 10 H 0.367712 0.003090 -0.043279 0.592267 -0.077141 -0.007013 11 C 0.178968 0.003560 -0.008609 -0.077141 5.243135 0.426415 12 C -0.025347 0.000425 0.001719 -0.007013 0.426415 5.157105 13 H -0.034096 -0.000174 0.000743 -0.009655 0.375089 -0.040214 14 H -0.065061 -0.000059 -0.004568 0.001899 0.376070 -0.022680 15 H 0.002933 -0.000039 -0.000046 -0.000006 -0.020574 0.379300 16 H 0.001160 0.000004 -0.000047 0.000504 -0.039612 0.384814 13 14 15 16 1 C 0.002064 0.004476 -0.067808 -0.025973 2 C 0.000652 0.002943 -0.007214 0.003487 3 H 0.000990 0.000118 0.003992 -0.010272 4 H -0.000129 -0.000169 -0.007849 0.001369 5 H 0.000006 -0.000034 -0.000230 -0.000124 6 C 0.004339 -0.010392 0.003168 0.000469 7 C -0.034096 -0.065061 0.002933 0.001160 8 H -0.000174 -0.000059 -0.000039 0.000004 9 H 0.000743 -0.004568 -0.000046 -0.000047 10 H -0.009655 0.001899 -0.000006 0.000504 11 C 0.375089 0.376070 -0.020574 -0.039612 12 C -0.040214 -0.022680 0.379300 0.384814 13 H 0.581011 -0.024947 0.003631 -0.007434 14 H -0.024947 0.539287 -0.009036 0.003812 15 H 0.003631 -0.009036 0.555944 -0.032516 16 H -0.007434 0.003812 -0.032516 0.571155 Mulliken charges: 1 1 C -0.367220 2 C -0.109338 3 H 0.188954 4 H 0.146913 5 H 0.113550 6 C -0.090778 7 C -0.370017 8 H 0.113994 9 H 0.146461 10 H 0.189767 11 C -0.344775 12 C -0.319529 13 H 0.148125 14 H 0.208340 15 H 0.196349 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031352 2 C 0.004212 6 C 0.023216 7 C -0.033790 11 C 0.011689 12 C 0.026025 APT charges: 1 1 C -0.003467 2 C -0.037058 3 H 0.023516 4 H -0.018508 5 H -0.000857 6 C 0.032936 7 C -0.093011 8 H -0.003104 9 H -0.003000 10 H 0.048017 11 C 0.015142 12 C -0.023654 13 H -0.012335 14 H 0.047303 15 H 0.032127 16 H -0.004047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001541 2 C -0.037915 6 C 0.029832 7 C -0.047993 11 C 0.050109 12 C 0.004426 Electronic spatial extent (au): = 567.9372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2921 Y= -0.8665 Z= 0.0101 Tot= 0.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4669 YY= -38.7096 ZZ= -39.6644 XY= 0.7605 XZ= 0.9193 YZ= -3.2522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4801 YY= -0.7626 ZZ= -1.7174 XY= 0.7605 XZ= 0.9193 YZ= -3.2522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3088 YYY= 2.3713 ZZZ= 0.1510 XYY= -0.4379 XXY= -0.4347 XXZ= -3.4550 XZZ= 1.1081 YZZ= -2.6378 YYZ= 2.3829 XYZ= -1.0994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.8574 YYYY= -333.4265 ZZZZ= -71.6728 XXXY= 0.7715 XXXZ= 3.1699 YYYX= 1.3907 YYYZ= -14.5601 ZZZX= 1.8044 ZZZY= -3.8631 XXYY= -116.0803 XXZZ= -75.5374 YYZZ= -71.8706 XXYZ= -6.2367 YYXZ= 1.8660 ZZXY= 0.8541 N-N= 2.344931893103D+02 E-N=-1.011157047812D+03 KE= 2.326744753994D+02 Exact polarizability: 78.728 1.325 72.887 1.517 -5.305 38.177 Approx polarizability: 128.943 3.962 117.413 3.328 -9.141 55.448 Calling FoFJK, ICntrl= 100127 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 -0.000337493 -0.024123209 -0.019529704 2 6 -0.007265839 0.018179255 -0.042487230 3 1 -0.054211304 -0.012630523 0.018828936 4 1 -0.000921031 -0.002842106 0.011183647 5 1 0.007359531 0.009038956 0.003245336 6 6 -0.032053375 0.011588265 0.041333425 7 6 -0.016674727 -0.027531217 0.028499155 8 1 -0.002529401 0.005217178 -0.003875299 9 1 0.018794824 -0.008721117 -0.007500280 10 1 -0.047746542 0.014131099 -0.015340199 11 6 0.022957779 0.016540957 -0.021521285 12 6 -0.012972890 0.024119714 -0.002554219 13 1 0.011775655 -0.005503950 -0.004501353 14 1 0.048589916 -0.014225883 0.003497106 15 1 0.064184252 0.000286314 0.004641224 16 1 0.001050646 -0.003523731 0.006080742 ------------------------------------------------------------------- Cartesian Forces: Max 0.064184252 RMS 0.022281102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033769827 RMS 0.009419295 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01432 -0.00798 -0.00335 -0.00174 0.00933 Eigenvalues --- 0.01070 0.01317 0.01391 0.01636 0.01975 Eigenvalues --- 0.02177 0.02295 0.02614 0.03096 0.03342 Eigenvalues --- 0.03674 0.04259 0.04485 0.04959 0.05160 Eigenvalues --- 0.05800 0.06354 0.07750 0.09510 0.10978 Eigenvalues --- 0.13090 0.13331 0.16008 0.31658 0.32908 Eigenvalues --- 0.33681 0.35873 0.36390 0.36951 0.37083 Eigenvalues --- 0.37170 0.37321 0.37465 0.37741 0.41010 Eigenvalues --- 0.41653 0.451881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A25 D45 D47 D46 1 0.35065 -0.24834 -0.20237 -0.19581 -0.19216 D36 A41 D32 A24 A28 1 -0.18522 0.18293 -0.17890 -0.17777 -0.15484 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03384 -0.03384 -0.04403 -0.00798 2 R2 -0.00517 0.00517 -0.01816 -0.01432 3 R3 -0.00378 0.00378 -0.00427 -0.00335 4 R4 -0.10141 0.10141 -0.00385 -0.00174 5 R5 0.15022 -0.15022 -0.00213 0.00933 6 R6 -0.00469 0.00469 -0.00826 0.01070 7 R7 -0.03605 0.03605 -0.00051 0.01317 8 R8 0.15397 -0.15397 0.00284 0.01391 9 R9 0.03310 -0.03310 0.00077 0.01636 10 R10 -0.00469 0.00469 -0.00595 0.01975 11 R11 -0.00378 0.00378 -0.00299 0.02177 12 R12 -0.00411 0.00411 -0.00008 0.02295 13 R13 -0.17975 0.17975 -0.00031 0.02614 14 R14 0.11954 -0.11954 -0.00203 0.03096 15 R15 0.05563 -0.05563 0.00597 0.03342 16 R16 -0.00417 0.00417 0.00549 0.03674 17 R17 -0.00165 0.00165 0.00027 0.04259 18 R18 -0.00519 0.00519 -0.00860 0.04485 19 R19 -0.00417 0.00417 -0.00934 0.04959 20 A1 -0.02712 0.02712 0.01398 0.05160 21 A2 -0.03076 0.03076 0.00180 0.05800 22 A3 0.01173 -0.01173 0.00285 0.06354 23 A4 0.05492 -0.05492 0.00710 0.07750 24 A5 -0.01109 0.01109 0.01737 0.09510 25 A6 0.12986 -0.12986 0.01370 0.10978 26 A7 0.08713 -0.08713 -0.00367 0.13090 27 A8 -0.00688 0.00688 -0.00453 0.13331 28 A9 -0.03246 0.03246 -0.00017 0.16008 29 A10 -0.00049 0.00049 -0.00351 0.31658 30 A11 -0.00938 0.00938 0.00251 0.32908 31 A12 0.00943 -0.00943 -0.01253 0.33681 32 A13 -0.11909 0.11909 0.00540 0.35873 33 A14 -0.00817 0.00817 -0.00554 0.36390 34 A15 0.00737 -0.00737 0.00141 0.36951 35 A16 0.00080 -0.00080 0.00193 0.37083 36 A17 -0.03049 0.03049 0.00328 0.37170 37 A18 -0.01698 0.01698 0.00148 0.37321 38 A19 0.03578 -0.03578 0.00590 0.37465 39 A20 0.07537 -0.07537 0.00057 0.37741 40 A21 -0.01551 0.01551 0.00395 0.41010 41 A22 -0.03470 0.03470 0.02271 0.41653 42 A23 -0.07508 0.07508 -0.00329 0.45188 43 A24 0.12534 -0.12534 0.000001000.00000 44 A25 0.10675 -0.10675 0.000001000.00000 45 A26 -0.00656 0.00656 0.000001000.00000 46 A27 0.00964 -0.00964 0.000001000.00000 47 A28 0.14049 -0.14049 0.000001000.00000 48 A29 -0.03877 0.03877 0.000001000.00000 49 A30 -0.02148 0.02148 0.000001000.00000 50 A31 -0.01098 0.01098 0.000001000.00000 51 A32 0.02606 -0.02606 0.000001000.00000 52 A33 0.12712 -0.12712 0.000001000.00000 53 A34 -0.00920 0.00920 0.000001000.00000 54 A35 0.06298 -0.06298 0.000001000.00000 55 A36 0.08342 -0.08342 0.000001000.00000 56 A37 -0.03162 0.03162 0.000001000.00000 57 A38 -0.03054 0.03054 0.000001000.00000 58 A39 -0.03694 0.03694 0.000001000.00000 59 A40 -0.00942 0.00942 0.000001000.00000 60 A41 -0.14538 0.14538 0.000001000.00000 61 A42 -0.11845 0.11845 0.000001000.00000 62 D1 -0.26646 0.26646 0.000001000.00000 63 D2 -0.27637 0.27637 0.000001000.00000 64 D3 -0.13099 0.13099 0.000001000.00000 65 D4 -0.14090 0.14090 0.000001000.00000 66 D5 -0.10746 0.10746 0.000001000.00000 67 D6 -0.11737 0.11737 0.000001000.00000 68 D7 -0.10729 0.10729 0.000001000.00000 69 D8 -0.11720 0.11720 0.000001000.00000 70 D9 0.09447 -0.09447 0.000001000.00000 71 D10 -0.04862 0.04862 0.000001000.00000 72 D11 -0.04756 0.04756 0.000001000.00000 73 D12 0.06551 -0.06551 0.000001000.00000 74 D13 0.07934 -0.07934 0.000001000.00000 75 D14 0.10300 -0.10300 0.000001000.00000 76 D15 0.07321 -0.07321 0.000001000.00000 77 D16 0.08703 -0.08703 0.000001000.00000 78 D17 0.11069 -0.11069 0.000001000.00000 79 D18 0.10211 -0.10211 0.000001000.00000 80 D19 0.11593 -0.11593 0.000001000.00000 81 D20 0.13959 -0.13959 0.000001000.00000 82 D21 0.05889 -0.05889 0.000001000.00000 83 D22 0.12578 -0.12578 0.000001000.00000 84 D23 0.10288 -0.10288 0.000001000.00000 85 D24 0.06384 -0.06384 0.000001000.00000 86 D25 0.06384 -0.06384 0.000001000.00000 87 D26 0.05370 -0.05370 0.000001000.00000 88 D27 0.05369 -0.05369 0.000001000.00000 89 D28 0.04470 -0.04470 0.000001000.00000 90 D29 0.12301 -0.12301 0.000001000.00000 91 D30 0.09966 -0.09966 0.000001000.00000 92 D31 0.05010 -0.05010 0.000001000.00000 93 D32 0.18880 -0.18880 0.000001000.00000 94 D33 0.01003 -0.01003 0.000001000.00000 95 D34 -0.00654 0.00654 0.000001000.00000 96 D35 0.05011 -0.05011 0.000001000.00000 97 D36 0.18881 -0.18881 0.000001000.00000 98 D37 0.01004 -0.01004 0.000001000.00000 99 D38 -0.00652 0.00652 0.000001000.00000 100 D39 -0.03634 0.03634 0.000001000.00000 101 D40 -0.08630 0.08630 0.000001000.00000 102 D41 -0.08497 0.08497 0.000001000.00000 103 D42 -0.07396 0.07396 0.000001000.00000 104 D43 -0.12392 0.12392 0.000001000.00000 105 D44 -0.12259 0.12259 0.000001000.00000 106 D45 -0.01384 0.01384 0.000001000.00000 107 D46 -0.06380 0.06380 0.000001000.00000 108 D47 -0.06247 0.06247 0.000001000.00000 109 D48 -0.04769 0.04769 0.000001000.00000 110 D49 -0.08259 0.08259 0.000001000.00000 111 D50 -0.09436 0.09436 0.000001000.00000 112 D51 -0.00103 0.00103 0.000001000.00000 113 D52 -0.16427 0.16427 0.000001000.00000 114 D53 -0.02421 0.02421 0.000001000.00000 115 D54 0.02957 -0.02957 0.000001000.00000 116 D55 0.03293 -0.03293 0.000001000.00000 117 D56 -0.13367 0.13367 0.000001000.00000 118 D57 0.00639 -0.00639 0.000001000.00000 119 D58 0.16563 -0.16563 0.000001000.00000 120 D59 0.16899 -0.16899 0.000001000.00000 121 D60 0.00239 -0.00239 0.000001000.00000 122 D61 0.14245 -0.14245 0.000001000.00000 123 D62 -0.06561 0.06561 0.000001000.00000 124 D63 0.08505 -0.08505 0.000001000.00000 125 D64 -0.04472 0.04472 0.000001000.00000 126 D65 0.10590 -0.10590 0.000001000.00000 127 D66 -0.04605 0.04605 0.000001000.00000 RFO step: Lambda0=4.022122930D-02 Lambda=-3.30958678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.07734749 RMS(Int)= 0.00579924 Iteration 2 RMS(Cart)= 0.00604850 RMS(Int)= 0.00243361 Iteration 3 RMS(Cart)= 0.00002721 RMS(Int)= 0.00243343 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00243343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67472 0.02531 0.00000 0.01417 0.01298 2.68769 R2 1.96825 0.01620 0.00000 0.02247 0.02634 1.99459 R3 2.03698 0.00887 0.00000 0.00943 0.00943 2.04641 R4 3.28970 0.00738 0.00000 -0.03756 -0.04419 3.24551 R5 3.35738 0.02696 0.00000 0.02036 0.02022 3.37760 R6 2.04058 0.00667 0.00000 0.00906 0.00906 2.04964 R7 2.63445 -0.03377 0.00000 -0.02376 -0.02380 2.61065 R8 3.40625 0.02700 0.00000 0.01910 0.01967 3.42591 R9 2.65928 0.02221 0.00000 0.01409 0.01521 2.67448 R10 2.04058 0.00665 0.00000 0.01030 0.01030 2.05088 R11 2.03698 0.00818 0.00000 0.00841 0.00841 2.04539 R12 2.03829 0.00241 0.00000 0.01522 0.01522 2.05351 R13 3.44130 0.01385 0.00000 0.08694 0.08563 3.52693 R14 3.43968 0.03296 0.00000 -0.00113 -0.00008 3.43960 R15 2.73467 0.01253 0.00000 0.00523 0.00526 2.73993 R16 2.03852 0.00533 0.00000 0.00811 0.00811 2.04662 R17 2.00318 -0.00475 0.00000 -0.00211 0.00045 2.00363 R18 1.96142 0.01649 0.00000 0.02201 0.02629 1.98771 R19 2.03852 0.00556 0.00000 0.00979 0.00979 2.04831 A1 2.14589 -0.00113 0.00000 -0.02489 -0.02351 2.12238 A2 1.98910 -0.00011 0.00000 0.02876 0.03090 2.02000 A3 1.92815 0.00238 0.00000 0.00013 -0.00337 1.92477 A4 1.90811 0.00040 0.00000 -0.09689 -0.09983 1.80828 A5 2.01537 -0.00337 0.00000 -0.01601 -0.01788 1.99749 A6 1.32957 0.00827 0.00000 0.02297 0.02523 1.35480 A7 1.82469 0.00968 0.00000 0.09033 0.08621 1.91090 A8 1.93297 -0.00249 0.00000 -0.01184 -0.01361 1.91937 A9 1.41927 -0.00335 0.00000 0.03967 0.04575 1.46502 A10 2.02943 0.00090 0.00000 0.01602 0.01949 2.04892 A11 2.23032 -0.00201 0.00000 -0.03039 -0.03752 2.19280 A12 2.02223 0.00095 0.00000 0.01461 0.01817 2.04041 A13 1.21630 -0.00986 0.00000 -0.03074 -0.03440 1.18190 A14 2.22693 0.00051 0.00000 -0.02083 -0.02481 2.20212 A15 2.01462 0.00059 0.00000 0.01609 0.01797 2.03259 A16 2.04163 -0.00111 0.00000 0.00470 0.00668 2.04831 A17 1.97890 0.00482 0.00000 0.04263 0.04346 2.02236 A18 2.19960 -0.00610 0.00000 -0.02479 -0.02529 2.17431 A19 1.81262 0.00549 0.00000 -0.00693 -0.00839 1.80423 A20 1.75060 0.00674 0.00000 -0.06818 -0.06762 1.68298 A21 1.98839 -0.00664 0.00000 -0.00802 -0.00826 1.98013 A22 2.14960 -0.01667 0.00000 -0.04119 -0.04088 2.10872 A23 1.68224 -0.01211 0.00000 0.01180 0.01489 1.69713 A24 1.21246 0.02325 0.00000 0.01015 0.01124 1.22370 A25 1.72465 0.01866 0.00000 0.04128 0.03775 1.76240 A26 2.11404 -0.01212 0.00000 -0.05085 -0.05371 2.06033 A27 1.79636 0.00321 0.00000 -0.01073 -0.00974 1.78663 A28 1.27463 0.01191 0.00000 -0.03794 -0.03706 1.23757 A29 1.97967 0.00259 0.00000 0.05016 0.05032 2.02999 A30 2.10900 -0.00004 0.00000 -0.00174 -0.00431 2.10469 A31 2.06163 -0.00443 0.00000 0.00023 -0.00146 2.06017 A32 2.00937 0.00186 0.00000 -0.00385 -0.00654 2.00282 A33 1.30440 0.00835 0.00000 0.02384 0.02566 1.33006 A34 1.89804 -0.00229 0.00000 -0.00421 -0.00571 1.89233 A35 1.98613 0.00060 0.00000 -0.09487 -0.09689 1.88925 A36 1.79846 0.00958 0.00000 0.09000 0.08531 1.88377 A37 1.38740 -0.00332 0.00000 0.04573 0.05169 1.43909 A38 2.13699 -0.00295 0.00000 -0.03389 -0.03266 2.10433 A39 1.97683 0.00012 0.00000 0.02747 0.02951 2.00634 A40 2.02160 -0.00188 0.00000 -0.00880 -0.01100 2.01060 A41 1.27617 -0.00633 0.00000 0.04619 0.04492 1.32109 A42 1.23845 -0.01016 0.00000 -0.03180 -0.03528 1.20317 D1 2.10046 -0.00467 0.00000 0.17984 0.18197 2.28243 D2 -1.09637 -0.00818 0.00000 0.18584 0.18614 -0.91023 D3 -0.48446 0.00518 0.00000 0.20656 0.20604 -0.27842 D4 2.60189 0.00167 0.00000 0.21256 0.21021 2.81210 D5 -2.67383 0.00667 0.00000 0.20004 0.20296 -2.47087 D6 0.41252 0.00317 0.00000 0.20604 0.20714 0.61966 D7 -2.03611 0.00888 0.00000 0.19366 0.19080 -1.84531 D8 1.05024 0.00537 0.00000 0.19966 0.19497 1.24522 D9 1.84399 0.00792 0.00000 0.01588 0.01233 1.85633 D10 -1.86185 -0.00111 0.00000 0.00162 0.00271 -1.85914 D11 -0.34020 -0.00121 0.00000 0.08470 0.08971 -0.25049 D12 -0.42806 -0.00210 0.00000 -0.14377 -0.14573 -0.57379 D13 1.65044 -0.00225 0.00000 -0.17187 -0.17152 1.47892 D14 -2.66749 -0.00178 0.00000 -0.17455 -0.17585 -2.84334 D15 1.67334 -0.00108 0.00000 -0.16377 -0.16322 1.51011 D16 -2.53135 -0.00123 0.00000 -0.19187 -0.18902 -2.72037 D17 -0.56610 -0.00076 0.00000 -0.19455 -0.19334 -0.75944 D18 -2.64881 -0.00188 0.00000 -0.17260 -0.17329 -2.82211 D19 -0.57031 -0.00202 0.00000 -0.20069 -0.19909 -0.76940 D20 1.39494 -0.00156 0.00000 -0.20338 -0.20341 1.19153 D21 -1.71497 -0.00392 0.00000 -0.13993 -0.13597 -1.85094 D22 0.61249 0.00196 0.00000 -0.17235 -0.17503 0.43746 D23 2.60557 -0.00274 0.00000 -0.18494 -0.18153 2.42404 D24 0.19951 0.00059 0.00000 -0.09780 -0.09566 0.10385 D25 -2.93967 0.00397 0.00000 -0.08091 -0.07786 -3.01753 D26 -2.99713 -0.00291 0.00000 -0.09177 -0.09146 -3.08859 D27 0.14688 0.00047 0.00000 -0.07489 -0.07366 0.07322 D28 -1.74830 -0.00278 0.00000 -0.12921 -0.12553 -1.87383 D29 0.60346 0.00189 0.00000 -0.17025 -0.17292 0.43054 D30 2.59878 -0.00156 0.00000 -0.18043 -0.17660 2.42219 D31 -3.00187 0.00654 0.00000 -0.03544 -0.03365 -3.03552 D32 0.67365 0.02489 0.00000 -0.05656 -0.05513 0.61852 D33 -0.62659 -0.00733 0.00000 -0.06302 -0.06187 -0.68846 D34 -1.22794 -0.00252 0.00000 -0.04312 -0.03996 -1.26790 D35 0.13727 0.00312 0.00000 -0.05254 -0.05158 0.08569 D36 -2.47039 0.02147 0.00000 -0.07366 -0.07306 -2.54345 D37 2.51255 -0.01075 0.00000 -0.08012 -0.07979 2.43276 D38 1.91120 -0.00594 0.00000 -0.06022 -0.05789 1.85332 D39 0.49467 0.00437 0.00000 0.09652 0.09728 0.59195 D40 2.72796 0.00177 0.00000 0.11759 0.11757 2.84552 D41 -1.53372 -0.00234 0.00000 0.11621 0.11508 -1.41864 D42 2.77236 0.00269 0.00000 0.11606 0.11676 2.88912 D43 -1.27754 0.00009 0.00000 0.13713 0.13704 -1.14050 D44 0.74397 -0.00402 0.00000 0.13575 0.13455 0.87852 D45 -1.66392 0.01136 0.00000 0.12056 0.12134 -1.54258 D46 0.56937 0.00877 0.00000 0.14164 0.14162 0.71099 D47 2.59087 0.00466 0.00000 0.14025 0.13913 2.73001 D48 1.73752 0.00026 0.00000 0.08909 0.08805 1.82557 D49 -2.53454 0.00359 0.00000 0.12205 0.12231 -2.41223 D50 -0.51889 -0.00229 0.00000 0.12460 0.12562 -0.39328 D51 -0.00863 -0.00181 0.00000 0.00441 0.00462 -0.00401 D52 -1.53299 -0.01222 0.00000 -0.00845 -0.00923 -1.54222 D53 2.19089 -0.00331 0.00000 0.01964 0.01740 2.20829 D54 -2.15747 0.00188 0.00000 0.01630 0.01919 -2.13828 D55 -1.50138 0.00397 0.00000 0.00589 0.00371 -1.49768 D56 2.60135 -0.00852 0.00000 0.00344 0.00534 2.60669 D57 0.04204 0.00038 0.00000 0.03153 0.03197 0.07401 D58 1.52558 0.00670 0.00000 -0.07525 -0.07462 1.45095 D59 2.18167 0.00879 0.00000 -0.08567 -0.09011 2.09156 D60 0.00121 -0.00370 0.00000 -0.08811 -0.08848 -0.08726 D61 -2.55809 0.00521 0.00000 -0.06002 -0.06185 -2.61994 D62 -2.03450 0.00799 0.00000 0.07872 0.08102 -1.95347 D63 1.67303 0.01087 0.00000 -0.03172 -0.02976 1.64327 D64 -0.33638 -0.00098 0.00000 0.08464 0.08948 -0.24689 D65 1.92636 0.00719 0.00000 0.01105 0.00814 1.93450 D66 -1.81119 -0.00133 0.00000 -0.00699 -0.00622 -1.81741 Item Value Threshold Converged? Maximum Force 0.033770 0.000450 NO RMS Force 0.009419 0.000300 NO Maximum Displacement 0.365143 0.001800 NO RMS Displacement 0.079491 0.001200 NO Predicted change in Energy=-1.546811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058655 -0.426655 1.453863 2 6 0 -0.284562 0.686221 0.597525 3 1 0 -0.554746 -1.346753 1.307656 4 1 0 0.147888 -0.188516 2.489881 5 1 0 -0.497526 1.641098 1.065777 6 6 0 -0.200719 0.670960 -0.781339 7 6 0 0.006727 -0.469726 -1.593007 8 1 0 -0.285232 1.630363 -1.281574 9 1 0 0.146921 -0.278749 -2.649136 10 1 0 -0.392460 -1.458033 -1.381474 11 6 0 1.255431 -1.465458 -0.627298 12 6 0 1.189881 -1.421432 0.820457 13 1 0 1.172709 -2.444923 -1.081997 14 1 0 1.760689 -0.706070 -1.167879 15 1 0 1.708021 -0.679861 1.357106 16 1 0 1.135962 -2.389299 1.305433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422266 0.000000 3 H 1.055492 2.170315 0.000000 4 H 1.082914 2.129128 1.798016 0.000000 5 H 2.149144 1.084621 2.998171 2.406682 0.000000 6 C 2.494207 1.381495 2.925816 3.400162 2.107391 7 C 3.047876 2.493892 3.081928 4.094995 3.432052 8 H 3.430055 2.102955 3.954741 4.209488 2.356955 9 H 4.110808 3.414404 4.158025 5.139809 4.231040 10 H 3.035507 2.919915 2.696320 4.109871 3.950277 11 C 2.671548 2.915732 2.652335 3.545989 3.948424 12 C 1.717448 2.581836 1.812916 2.322242 3.505226 13 H 3.467024 3.840377 3.146509 4.347406 4.908990 14 H 3.203376 3.039437 3.449636 4.030905 3.949424 15 H 1.787350 2.532494 2.359514 1.989626 3.214990 16 H 2.302415 3.460902 1.986303 2.687499 4.355435 6 7 8 9 10 6 C 0.000000 7 C 1.415275 0.000000 8 H 1.085280 2.143037 0.000000 9 H 2.124021 1.082374 2.387822 0.000000 10 H 2.220256 1.086668 3.091872 1.813452 0.000000 11 C 2.590054 1.866370 3.519351 2.593241 1.812286 12 C 2.979534 2.851387 3.988477 3.798890 2.711760 13 H 3.418395 2.349904 4.332826 2.863647 1.874405 14 H 2.427498 1.820158 3.107675 2.231809 2.290660 15 H 3.168746 3.411997 4.033959 4.318321 3.537993 16 H 3.937831 3.655255 4.986992 4.590342 3.228436 11 12 13 14 15 11 C 0.000000 12 C 1.449907 0.000000 13 H 1.083026 2.160361 0.000000 14 H 1.060275 2.188846 1.837582 0.000000 15 H 2.181710 1.051850 3.057978 2.525670 0.000000 16 H 2.145508 1.083917 2.388361 3.056275 1.803358 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 1.291984 0.747502 0.315826 2 6 0 0.109777 1.431400 -0.081051 3 1 0 1.345240 0.218358 1.227546 4 1 0 2.224748 1.202469 0.006541 5 1 0 0.215206 2.458214 -0.414130 6 6 0 -1.157560 0.884039 -0.133800 7 6 0 -1.527797 -0.409341 0.305629 8 1 0 -1.934061 1.503584 -0.570884 9 1 0 -2.546473 -0.706886 0.092794 10 1 0 -1.101654 -0.912770 1.169231 11 6 0 -0.089812 -1.473896 -0.225651 12 6 0 1.236436 -0.888373 -0.204227 13 1 0 -0.229846 -2.367189 0.370474 14 1 0 -0.733469 -1.321745 -1.054349 15 1 0 1.606507 -0.371287 -1.042116 16 1 0 1.975630 -1.450734 0.354539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6600966 4.2833508 2.4373025 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5778621674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998134 -0.002614 0.001723 -0.060988 Ang= -7.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.480749214 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.01D+01 5.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 6.15D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.32D-02 4.65D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D-08 3.18D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.89D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.005721061 -0.028183650 -0.015088273 2 6 -0.008262251 0.016568818 -0.026956748 3 1 -0.052165563 -0.003339667 0.012142107 4 1 -0.002037057 -0.002823880 0.005579321 5 1 0.005349563 0.003202975 0.001803192 6 6 -0.023795803 0.011461719 0.024586572 7 6 -0.017442192 -0.030443637 0.028769413 8 1 -0.000152406 0.001739655 -0.002196191 9 1 0.014776743 -0.006808711 -0.003384533 10 1 -0.041642828 0.016065783 -0.011948944 11 6 0.014129701 0.016239096 -0.023287398 12 6 -0.002140626 0.026820752 0.005769563 13 1 0.010043599 -0.002123010 -0.001493996 14 1 0.049401147 -0.011537090 0.003709735 15 1 0.058476950 -0.005616212 -0.000748786 16 1 0.001182084 -0.001222940 0.002744965 ------------------------------------------------------------------- Cartesian Forces: Max 0.058476950 RMS 0.019784873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030973051 RMS 0.008110541 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01343 -0.00685 -0.00192 -0.00072 0.00973 Eigenvalues --- 0.01089 0.01311 0.01403 0.01738 0.02020 Eigenvalues --- 0.02145 0.02292 0.02627 0.03030 0.03297 Eigenvalues --- 0.03689 0.04269 0.04409 0.04854 0.05351 Eigenvalues --- 0.05793 0.06246 0.07713 0.08929 0.10229 Eigenvalues --- 0.12863 0.13031 0.16089 0.29881 0.31943 Eigenvalues --- 0.33229 0.34420 0.34841 0.35969 0.36143 Eigenvalues --- 0.36302 0.36445 0.36592 0.36895 0.39065 Eigenvalues --- 0.40193 0.472091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A25 A41 D45 D47 1 0.37054 -0.23960 0.19234 -0.18746 -0.18503 D46 A24 D36 D32 A28 1 -0.18180 -0.17385 -0.16215 -0.16198 -0.15861 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03878 -0.03878 -0.04848 -0.00685 2 R2 -0.00599 0.00599 -0.01456 -0.01343 3 R3 -0.00312 0.00312 0.00391 -0.00192 4 R4 -0.11109 0.11109 -0.00490 -0.00072 5 R5 0.16574 -0.16574 -0.00512 0.00973 6 R6 -0.00414 0.00414 -0.00536 0.01089 7 R7 -0.04088 0.04088 0.00118 0.01311 8 R8 0.16971 -0.16971 -0.00148 0.01403 9 R9 0.03722 -0.03722 0.00013 0.01738 10 R10 -0.00401 0.00401 -0.00665 0.02020 11 R11 -0.00322 0.00322 -0.00256 0.02145 12 R12 -0.00289 0.00289 -0.00093 0.02292 13 R13 -0.18628 0.18628 0.00120 0.02627 14 R14 0.12906 -0.12906 -0.00103 0.03030 15 R15 0.05975 -0.05975 0.00712 0.03297 16 R16 -0.00367 0.00367 -0.00232 0.03689 17 R17 -0.00465 0.00465 -0.00622 0.04269 18 R18 -0.00742 0.00742 0.00471 0.04409 19 R19 -0.00350 0.00350 -0.00834 0.04854 20 A1 -0.03187 0.03187 0.01361 0.05351 21 A2 -0.03303 0.03303 0.00307 0.05793 22 A3 0.01562 -0.01562 0.00183 0.06246 23 A4 0.05398 -0.05398 0.00463 0.07713 24 A5 -0.01412 0.01412 0.01965 0.08929 25 A6 0.14269 -0.14269 -0.00376 0.10229 26 A7 0.10797 -0.10797 -0.00223 0.12863 27 A8 -0.00750 0.00750 -0.00274 0.13031 28 A9 -0.03698 0.03698 -0.00045 0.16089 29 A10 -0.00218 0.00218 -0.00060 0.29881 30 A11 -0.00708 0.00708 0.00392 0.31943 31 A12 0.00881 -0.00881 -0.00665 0.33229 32 A13 -0.12802 0.12802 -0.00277 0.34420 33 A14 -0.00569 0.00569 -0.00538 0.34841 34 A15 0.00693 -0.00693 -0.00039 0.35969 35 A16 -0.00127 0.00127 0.00082 0.36143 36 A17 -0.03133 0.03133 0.00112 0.36302 37 A18 -0.01862 0.01862 0.00100 0.36445 38 A19 0.03923 -0.03923 0.00258 0.36592 39 A20 0.07358 -0.07358 0.00019 0.36895 40 A21 -0.01305 0.01305 0.00133 0.39065 41 A22 -0.03489 0.03489 0.01295 0.40193 42 A23 -0.07923 0.07923 -0.00651 0.47209 43 A24 0.13025 -0.13025 0.000001000.00000 44 A25 0.12186 -0.12186 0.000001000.00000 45 A26 -0.01208 0.01208 0.000001000.00000 46 A27 0.00836 -0.00836 0.000001000.00000 47 A28 0.14717 -0.14717 0.000001000.00000 48 A29 -0.03663 0.03663 0.000001000.00000 49 A30 -0.01237 0.01237 0.000001000.00000 50 A31 -0.00814 0.00814 0.000001000.00000 51 A32 0.03139 -0.03139 0.000001000.00000 52 A33 0.13993 -0.13993 0.000001000.00000 53 A34 -0.00934 0.00934 0.000001000.00000 54 A35 0.06397 -0.06397 0.000001000.00000 55 A36 0.10409 -0.10409 0.000001000.00000 56 A37 -0.03548 0.03548 0.000001000.00000 57 A38 -0.03648 0.03648 0.000001000.00000 58 A39 -0.04030 0.04030 0.000001000.00000 59 A40 -0.01243 0.01243 0.000001000.00000 60 A41 -0.15449 0.15449 0.000001000.00000 61 A42 -0.12709 0.12709 0.000001000.00000 62 D1 -0.26706 0.26706 0.000001000.00000 63 D2 -0.27755 0.27755 0.000001000.00000 64 D3 -0.11733 0.11733 0.000001000.00000 65 D4 -0.12783 0.12783 0.000001000.00000 66 D5 -0.09405 0.09405 0.000001000.00000 67 D6 -0.10455 0.10455 0.000001000.00000 68 D7 -0.09336 0.09336 0.000001000.00000 69 D8 -0.10386 0.10386 0.000001000.00000 70 D9 0.10220 -0.10220 0.000001000.00000 71 D10 -0.05144 0.05144 0.000001000.00000 72 D11 -0.04900 0.04900 0.000001000.00000 73 D12 0.05522 -0.05522 0.000001000.00000 74 D13 0.06876 -0.06876 0.000001000.00000 75 D14 0.09303 -0.09303 0.000001000.00000 76 D15 0.06342 -0.06342 0.000001000.00000 77 D16 0.07695 -0.07695 0.000001000.00000 78 D17 0.10123 -0.10123 0.000001000.00000 79 D18 0.09236 -0.09236 0.000001000.00000 80 D19 0.10589 -0.10589 0.000001000.00000 81 D20 0.13017 -0.13017 0.000001000.00000 82 D21 0.04737 -0.04737 0.000001000.00000 83 D22 0.11284 -0.11284 0.000001000.00000 84 D23 0.08961 -0.08961 0.000001000.00000 85 D24 0.05208 -0.05208 0.000001000.00000 86 D25 0.05354 -0.05354 0.000001000.00000 87 D26 0.04134 -0.04134 0.000001000.00000 88 D27 0.04280 -0.04280 0.000001000.00000 89 D28 0.03348 -0.03348 0.000001000.00000 90 D29 0.11013 -0.11013 0.000001000.00000 91 D30 0.08656 -0.08656 0.000001000.00000 92 D31 0.04351 -0.04351 0.000001000.00000 93 D32 0.18876 -0.18876 0.000001000.00000 94 D33 0.00600 -0.00600 0.000001000.00000 95 D34 -0.01471 0.01471 0.000001000.00000 96 D35 0.04213 -0.04213 0.000001000.00000 97 D36 0.18738 -0.18738 0.000001000.00000 98 D37 0.00461 -0.00461 0.000001000.00000 99 D38 -0.01610 0.01610 0.000001000.00000 100 D39 -0.02980 0.02980 0.000001000.00000 101 D40 -0.08031 0.08031 0.000001000.00000 102 D41 -0.07997 0.07997 0.000001000.00000 103 D42 -0.06493 0.06493 0.000001000.00000 104 D43 -0.11545 0.11545 0.000001000.00000 105 D44 -0.11510 0.11510 0.000001000.00000 106 D45 -0.00594 0.00594 0.000001000.00000 107 D46 -0.05645 0.05645 0.000001000.00000 108 D47 -0.05611 0.05611 0.000001000.00000 109 D48 -0.04310 0.04310 0.000001000.00000 110 D49 -0.07569 0.07569 0.000001000.00000 111 D50 -0.08268 0.08268 0.000001000.00000 112 D51 -0.00119 0.00119 0.000001000.00000 113 D52 -0.17704 0.17704 0.000001000.00000 114 D53 -0.02278 0.02278 0.000001000.00000 115 D54 0.03227 -0.03227 0.000001000.00000 116 D55 0.03504 -0.03504 0.000001000.00000 117 D56 -0.14358 0.14358 0.000001000.00000 118 D57 0.01068 -0.01068 0.000001000.00000 119 D58 0.17088 -0.17088 0.000001000.00000 120 D59 0.17365 -0.17365 0.000001000.00000 121 D60 -0.00497 0.00497 0.000001000.00000 122 D61 0.14929 -0.14929 0.000001000.00000 123 D62 -0.06083 0.06083 0.000001000.00000 124 D63 0.08721 -0.08721 0.000001000.00000 125 D64 -0.04643 0.04643 0.000001000.00000 126 D65 0.11322 -0.11322 0.000001000.00000 127 D66 -0.05052 0.05052 0.000001000.00000 RFO step: Lambda0=4.517719741D-02 Lambda=-2.80895890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.08306614 RMS(Int)= 0.00860232 Iteration 2 RMS(Cart)= 0.00823898 RMS(Int)= 0.00267082 Iteration 3 RMS(Cart)= 0.00006571 RMS(Int)= 0.00266996 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00266996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68769 0.01776 0.00000 0.00437 0.00294 2.69063 R2 1.99459 0.00786 0.00000 0.01816 0.02167 2.01626 R3 2.04641 0.00433 0.00000 0.00573 0.00573 2.05214 R4 3.24551 0.00701 0.00000 -0.00721 -0.01375 3.23176 R5 3.37760 0.02729 0.00000 0.00494 0.00510 3.38270 R6 2.04964 0.00255 0.00000 0.00535 0.00535 2.05498 R7 2.61065 -0.02315 0.00000 -0.00686 -0.00748 2.60316 R8 3.42591 0.02704 0.00000 -0.00402 -0.00330 3.42262 R9 2.67448 0.01374 0.00000 0.00614 0.00686 2.68135 R10 2.05088 0.00256 0.00000 0.00602 0.00602 2.05690 R11 2.04539 0.00401 0.00000 0.00523 0.00523 2.05062 R12 2.05351 -0.00164 0.00000 0.01091 0.01091 2.06441 R13 3.52693 0.01016 0.00000 0.07941 0.07814 3.60507 R14 3.43960 0.03097 0.00000 -0.01370 -0.01231 3.42729 R15 2.73993 0.00868 0.00000 -0.00249 -0.00193 2.73800 R16 2.04662 0.00178 0.00000 0.00510 0.00510 2.05172 R17 2.00363 -0.00521 0.00000 0.00000 0.00266 2.00629 R18 1.98771 0.00749 0.00000 0.01820 0.02196 2.00967 R19 2.04831 0.00226 0.00000 0.00694 0.00694 2.05525 A1 2.12238 -0.00196 0.00000 -0.02390 -0.02312 2.09926 A2 2.02000 -0.00021 0.00000 0.03739 0.04053 2.06053 A3 1.92477 0.00173 0.00000 -0.01583 -0.02109 1.90368 A4 1.80828 0.00060 0.00000 -0.11416 -0.11765 1.69062 A5 1.99749 -0.00274 0.00000 -0.00504 -0.00706 1.99043 A6 1.35480 0.00991 0.00000 -0.00269 -0.00017 1.35463 A7 1.91090 0.00877 0.00000 0.05277 0.04526 1.95615 A8 1.91937 -0.00288 0.00000 -0.00760 -0.00873 1.91064 A9 1.46502 -0.00133 0.00000 0.06862 0.07492 1.53994 A10 2.04892 0.00050 0.00000 0.02231 0.02588 2.07481 A11 2.19280 -0.00247 0.00000 -0.04171 -0.04905 2.14375 A12 2.04041 0.00186 0.00000 0.01954 0.02319 2.06360 A13 1.18190 -0.00868 0.00000 -0.00400 -0.00801 1.17389 A14 2.20212 -0.00097 0.00000 -0.03263 -0.03755 2.16457 A15 2.03259 0.00157 0.00000 0.02036 0.02264 2.05523 A16 2.04831 -0.00065 0.00000 0.01201 0.01449 2.06280 A17 2.02236 0.00263 0.00000 0.03924 0.04004 2.06240 A18 2.17431 -0.00483 0.00000 -0.02164 -0.02231 2.15201 A19 1.80423 0.00536 0.00000 -0.01141 -0.01287 1.79136 A20 1.68298 0.00651 0.00000 -0.06939 -0.06876 1.61422 A21 1.98013 -0.00507 0.00000 -0.00782 -0.00798 1.97214 A22 2.10872 -0.01391 0.00000 -0.03434 -0.03361 2.07511 A23 1.69713 -0.01046 0.00000 0.02222 0.02520 1.72233 A24 1.22370 0.02176 0.00000 0.01091 0.01156 1.23526 A25 1.76240 0.01756 0.00000 0.03282 0.02907 1.79146 A26 2.06033 -0.01047 0.00000 -0.04318 -0.04656 2.01377 A27 1.78663 0.00268 0.00000 -0.01072 -0.00984 1.77678 A28 1.23757 0.01225 0.00000 -0.04120 -0.04007 1.19750 A29 2.02999 0.00119 0.00000 0.04436 0.04471 2.07470 A30 2.10469 -0.00007 0.00000 -0.00728 -0.00984 2.09485 A31 2.06017 -0.00294 0.00000 0.00102 -0.00051 2.05966 A32 2.00282 0.00119 0.00000 -0.02367 -0.02768 1.97515 A33 1.33006 0.01016 0.00000 0.00233 0.00448 1.33454 A34 1.89233 -0.00255 0.00000 -0.00521 -0.00621 1.88612 A35 1.88925 0.00010 0.00000 -0.12490 -0.12716 1.76209 A36 1.88377 0.00904 0.00000 0.05752 0.04984 1.93361 A37 1.43909 -0.00134 0.00000 0.06859 0.07509 1.51418 A38 2.10433 -0.00271 0.00000 -0.01588 -0.01530 2.08902 A39 2.00634 -0.00057 0.00000 0.03047 0.03330 2.03963 A40 2.01060 -0.00175 0.00000 -0.00315 -0.00529 2.00531 A41 1.32109 -0.00739 0.00000 0.04798 0.04653 1.36762 A42 1.20317 -0.00889 0.00000 -0.00808 -0.01190 1.19126 D1 2.28243 -0.00597 0.00000 0.23222 0.23404 2.51647 D2 -0.91023 -0.00862 0.00000 0.23623 0.23540 -0.67483 D3 -0.27842 0.00389 0.00000 0.21711 0.21595 -0.06247 D4 2.81210 0.00125 0.00000 0.22112 0.21731 3.02942 D5 -2.47087 0.00652 0.00000 0.21118 0.21399 -2.25688 D6 0.61966 0.00387 0.00000 0.21519 0.21535 0.83500 D7 -1.84531 0.00517 0.00000 0.18511 0.18307 -1.66223 D8 1.24522 0.00252 0.00000 0.18912 0.18444 1.42965 D9 1.85633 0.00785 0.00000 -0.01901 -0.02334 1.83298 D10 -1.85914 -0.00113 0.00000 0.00901 0.00899 -1.85015 D11 -0.25049 0.00041 0.00000 0.11143 0.11616 -0.13433 D12 -0.57379 -0.00307 0.00000 -0.16585 -0.16733 -0.74112 D13 1.47892 -0.00211 0.00000 -0.18158 -0.18117 1.29774 D14 -2.84334 -0.00101 0.00000 -0.18365 -0.18483 -3.02817 D15 1.51011 -0.00226 0.00000 -0.19147 -0.19082 1.31929 D16 -2.72037 -0.00130 0.00000 -0.20719 -0.20466 -2.92504 D17 -0.75944 -0.00020 0.00000 -0.20927 -0.20833 -0.96777 D18 -2.82211 -0.00191 0.00000 -0.19697 -0.19758 -3.01969 D19 -0.76940 -0.00095 0.00000 -0.21270 -0.21142 -0.98083 D20 1.19153 0.00015 0.00000 -0.21477 -0.21508 0.97644 D21 -1.85094 -0.00240 0.00000 -0.13386 -0.13101 -1.98194 D22 0.43746 0.00111 0.00000 -0.20782 -0.20900 0.22846 D23 2.42404 -0.00190 0.00000 -0.18772 -0.18322 2.24082 D24 0.10385 0.00058 0.00000 -0.08574 -0.08307 0.02078 D25 -3.01753 0.00350 0.00000 -0.06959 -0.06569 -3.08322 D26 -3.08859 -0.00209 0.00000 -0.08166 -0.08163 3.11297 D27 0.07322 0.00083 0.00000 -0.06551 -0.06425 0.00897 D28 -1.87383 -0.00209 0.00000 -0.13399 -0.13171 -2.00555 D29 0.43054 0.00116 0.00000 -0.20358 -0.20519 0.22535 D30 2.42219 -0.00109 0.00000 -0.18666 -0.18211 2.24007 D31 -3.03552 0.00465 0.00000 -0.04555 -0.04337 -3.07890 D32 0.61852 0.02220 0.00000 -0.06686 -0.06498 0.55354 D33 -0.68846 -0.00745 0.00000 -0.07142 -0.06944 -0.75790 D34 -1.26790 -0.00326 0.00000 -0.04798 -0.04429 -1.31219 D35 0.08569 0.00173 0.00000 -0.06175 -0.06074 0.02495 D36 -2.54345 0.01928 0.00000 -0.08306 -0.08235 -2.62580 D37 2.43276 -0.01037 0.00000 -0.08762 -0.08681 2.34595 D38 1.85332 -0.00618 0.00000 -0.06419 -0.06166 1.79166 D39 0.59195 0.00502 0.00000 0.09539 0.09581 0.68776 D40 2.84552 0.00143 0.00000 0.11465 0.11419 2.95971 D41 -1.41864 -0.00150 0.00000 0.11555 0.11424 -1.30440 D42 2.88912 0.00242 0.00000 0.11128 0.11216 3.00129 D43 -1.14050 -0.00117 0.00000 0.13054 0.13055 -1.00995 D44 0.87852 -0.00410 0.00000 0.13144 0.13060 1.00912 D45 -1.54258 0.01050 0.00000 0.11469 0.11537 -1.42721 D46 0.71099 0.00692 0.00000 0.13395 0.13375 0.84474 D47 2.73001 0.00399 0.00000 0.13485 0.13380 2.86381 D48 1.82557 0.00120 0.00000 0.08764 0.08676 1.91233 D49 -2.41223 0.00319 0.00000 0.11824 0.11808 -2.29416 D50 -0.39328 -0.00089 0.00000 0.12389 0.12469 -0.26858 D51 -0.00401 -0.00094 0.00000 0.02206 0.02210 0.01810 D52 -1.54222 -0.01306 0.00000 0.03983 0.03860 -1.50362 D53 2.20829 -0.00403 0.00000 0.02078 0.01772 2.22601 D54 -2.13828 0.00368 0.00000 0.03570 0.03861 -2.09967 D55 -1.49768 0.00227 0.00000 0.00356 0.00164 -1.49603 D56 2.60669 -0.00844 0.00000 0.05347 0.05511 2.66180 D57 0.07401 0.00058 0.00000 0.03442 0.03423 0.10824 D58 1.45095 0.00878 0.00000 -0.05596 -0.05528 1.39568 D59 2.09156 0.00738 0.00000 -0.08811 -0.09225 1.99931 D60 -0.08726 -0.00334 0.00000 -0.03820 -0.03878 -0.12604 D61 -2.61994 0.00569 0.00000 -0.05724 -0.05966 -2.67960 D62 -1.95347 0.00614 0.00000 0.07004 0.07240 -1.88107 D63 1.64327 0.01029 0.00000 -0.03387 -0.03200 1.61128 D64 -0.24689 0.00044 0.00000 0.10942 0.11426 -0.13263 D65 1.93450 0.00696 0.00000 -0.02566 -0.02893 1.90557 D66 -1.81741 -0.00170 0.00000 0.00440 0.00431 -1.81309 Item Value Threshold Converged? Maximum Force 0.030973 0.000450 NO RMS Force 0.008111 0.000300 NO Maximum Displacement 0.429848 0.001800 NO RMS Displacement 0.087973 0.001200 NO Predicted change in Energy=-4.259394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106346 -0.465298 1.392804 2 6 0 -0.218487 0.712493 0.600658 3 1 0 -0.576449 -1.370657 1.080191 4 1 0 -0.038197 -0.351428 2.470609 5 1 0 -0.291401 1.675984 1.099573 6 6 0 -0.181695 0.692715 -0.776243 7 6 0 -0.054301 -0.489754 -1.550088 8 1 0 -0.219026 1.647197 -1.298090 9 1 0 0.024263 -0.390636 -2.627835 10 1 0 -0.456265 -1.456622 -1.238610 11 6 0 1.295452 -1.458656 -0.612648 12 6 0 1.217595 -1.391593 0.832589 13 1 0 1.247685 -2.429821 -1.095718 14 1 0 1.709820 -0.649130 -1.160493 15 1 0 1.679201 -0.584038 1.348094 16 1 0 1.218480 -2.337586 1.369202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423819 0.000000 3 H 1.066957 2.167395 0.000000 4 H 1.085944 2.158969 1.806046 0.000000 5 H 2.169174 1.087450 3.060008 2.460539 0.000000 6 C 2.459967 1.377535 2.803513 3.413631 2.120740 7 C 2.943454 2.469426 2.822586 4.023107 3.430356 8 H 3.422899 2.116345 3.858939 4.269694 2.398927 9 H 4.023453 3.420378 3.882106 5.098977 4.273655 10 H 2.833639 2.853858 2.323504 3.892883 3.912480 11 C 2.640765 2.911703 2.525363 3.537096 3.908423 12 C 1.710171 2.557988 1.811171 2.311292 3.429049 13 H 3.447534 3.860245 3.030490 4.323413 4.903643 14 H 3.138723 2.945172 3.281507 4.040927 3.810372 15 H 1.790050 2.416790 2.403851 2.064850 3.008776 16 H 2.293727 3.458109 2.059187 2.595604 4.296648 6 7 8 9 10 6 C 0.000000 7 C 1.418908 0.000000 8 H 1.088463 2.158054 0.000000 9 H 2.155101 1.085143 2.445440 0.000000 10 H 2.215586 1.092441 3.113440 1.815813 0.000000 11 C 2.614790 1.907720 3.522754 2.611046 1.860200 12 C 2.981727 2.847486 3.979688 3.794797 2.663814 13 H 3.448974 2.380226 4.337542 2.828854 1.967481 14 H 2.350750 1.813644 3.002082 2.249669 2.313022 15 H 3.099329 3.378369 3.947653 4.310943 3.465928 16 H 3.968142 3.681943 5.005933 4.603593 3.222042 11 12 13 14 15 11 C 0.000000 12 C 1.448885 0.000000 13 H 1.085725 2.190248 0.000000 14 H 1.061682 2.183097 1.840821 0.000000 15 H 2.180993 1.063471 3.092787 2.509618 0.000000 16 H 2.169372 1.087592 2.466818 3.080853 1.813185 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 1.094663 0.913862 0.397162 2 6 0 -0.125572 1.419893 -0.134082 3 1 0 1.088738 0.307577 1.275103 4 1 0 1.990849 1.516134 0.281427 5 1 0 -0.132427 2.410767 -0.582044 6 6 0 -1.290995 0.685847 -0.157888 7 6 0 -1.411164 -0.629939 0.359381 8 1 0 -2.162012 1.132883 -0.633537 9 1 0 -2.359308 -1.143527 0.237788 10 1 0 -0.835326 -0.993523 1.213573 11 6 0 0.180852 -1.472491 -0.269099 12 6 0 1.373437 -0.650375 -0.235398 13 1 0 0.171781 -2.405966 0.285283 14 1 0 -0.526922 -1.350015 -1.050907 15 1 0 1.593741 -0.008015 -1.053818 16 1 0 2.243560 -1.067096 0.266683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6868944 4.2869266 2.5004794 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1871973500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996387 -0.003431 0.002549 -0.084819 Ang= -9.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.484568869 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.01D+01 6.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 5.36D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D-02 4.60D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-08 3.42D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.39D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 63.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.009196477 -0.031473577 -0.011629485 2 6 -0.011430283 0.015108761 -0.019724798 3 1 -0.051213236 0.003075797 0.007710237 4 1 -0.001453294 -0.001395821 0.001550599 5 1 0.002468709 -0.000263778 0.000911456 6 6 -0.018443478 0.011330678 0.016287847 7 6 -0.017867804 -0.030342833 0.027529262 8 1 0.001638962 -0.000495103 -0.001115726 9 1 0.012037987 -0.004607656 -0.000880451 10 1 -0.036390264 0.016629222 -0.009283621 11 6 0.009751982 0.015086974 -0.024708358 12 6 0.005310433 0.028259934 0.013367202 13 1 0.008493202 -0.000357028 0.000882119 14 1 0.049916433 -0.010203298 0.002984892 15 1 0.055657645 -0.010304092 -0.003607016 16 1 0.000719483 -0.000048182 -0.000274159 ------------------------------------------------------------------- Cartesian Forces: Max 0.055657645 RMS 0.018867554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030374609 RMS 0.007575694 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00880 -0.00742 -0.00052 0.00004 0.00969 Eigenvalues --- 0.01101 0.01315 0.01392 0.01757 0.02068 Eigenvalues --- 0.02155 0.02304 0.02637 0.02884 0.03180 Eigenvalues --- 0.03792 0.04119 0.04465 0.04735 0.05216 Eigenvalues --- 0.05583 0.06228 0.07755 0.08000 0.10145 Eigenvalues --- 0.12473 0.12657 0.16143 0.28270 0.31378 Eigenvalues --- 0.32155 0.33730 0.34096 0.35431 0.35614 Eigenvalues --- 0.35706 0.36012 0.36180 0.36412 0.37916 Eigenvalues --- 0.39256 0.480761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 A25 A41 D46 D60 1 0.37450 -0.23310 0.19718 -0.19038 -0.19035 D47 D45 A24 A28 D32 1 -0.18882 -0.18123 -0.17163 -0.15965 -0.15479 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04887 -0.04887 -0.05874 -0.00742 2 R2 -0.00293 0.00293 -0.00666 -0.00880 3 R3 -0.00182 0.00182 -0.00114 -0.00052 4 R4 -0.13618 0.13618 -0.00546 0.00004 5 R5 0.19929 -0.19929 0.00577 0.00969 6 R6 -0.00312 0.00312 0.00065 0.01101 7 R7 -0.05119 0.05119 0.00110 0.01315 8 R8 0.20341 -0.20341 0.00021 0.01392 9 R9 0.04588 -0.04588 0.00013 0.01757 10 R10 -0.00274 0.00274 0.00214 0.02068 11 R11 -0.00212 0.00212 -0.00729 0.02155 12 R12 -0.00008 0.00008 -0.00151 0.02304 13 R13 -0.19960 0.19960 0.00263 0.02637 14 R14 0.15083 -0.15083 -0.00148 0.02884 15 R15 0.06976 -0.06976 0.00605 0.03180 16 R16 -0.00269 0.00269 -0.00229 0.03792 17 R17 -0.00755 0.00755 -0.00636 0.04119 18 R18 -0.00522 0.00522 0.00366 0.04465 19 R19 -0.00200 0.00200 -0.00749 0.04735 20 A1 -0.03653 0.03653 0.01221 0.05216 21 A2 -0.03115 0.03115 0.00507 0.05583 22 A3 0.01701 -0.01701 0.00144 0.06228 23 A4 0.03828 -0.03828 0.00309 0.07755 24 A5 -0.02063 0.02063 0.01648 0.08000 25 A6 0.16989 -0.16989 0.00234 0.10145 26 A7 0.14835 -0.14835 -0.00155 0.12473 27 A8 -0.01079 0.01079 -0.00144 0.12657 28 A9 -0.03192 0.03192 -0.00063 0.16143 29 A10 0.00091 -0.00091 -0.00045 0.28270 30 A11 -0.01507 0.01507 0.00252 0.31378 31 A12 0.01363 -0.01363 -0.00007 0.32155 32 A13 -0.15331 0.15331 -0.00169 0.33730 33 A14 -0.01168 0.01168 -0.00777 0.34096 34 A15 0.01189 -0.01189 -0.00098 0.35431 35 A16 -0.00042 0.00042 -0.00025 0.35614 36 A17 -0.02780 0.02780 0.00112 0.35706 37 A18 -0.02541 0.02541 0.00019 0.36012 38 A19 0.04381 -0.04381 0.00059 0.36180 39 A20 0.06639 -0.06639 -0.00035 0.36412 40 A21 -0.01383 0.01383 0.00082 0.37916 41 A22 -0.04507 0.04507 0.00744 0.39256 42 A23 -0.08642 0.08642 -0.00562 0.48076 43 A24 0.15153 -0.15153 0.000001000.00000 44 A25 0.15505 -0.15505 0.000001000.00000 45 A26 -0.02659 0.02659 0.000001000.00000 46 A27 0.00605 -0.00605 0.000001000.00000 47 A28 0.16269 -0.16269 0.000001000.00000 48 A29 -0.03068 0.03068 0.000001000.00000 49 A30 -0.00658 0.00658 0.000001000.00000 50 A31 -0.00610 0.00610 0.000001000.00000 51 A32 0.03232 -0.03232 0.000001000.00000 52 A33 0.16735 -0.16735 0.000001000.00000 53 A34 -0.01166 0.01166 0.000001000.00000 54 A35 0.04784 -0.04784 0.000001000.00000 55 A36 0.14442 -0.14442 0.000001000.00000 56 A37 -0.02985 0.02985 0.000001000.00000 57 A38 -0.04061 0.04061 0.000001000.00000 58 A39 -0.04067 0.04067 0.000001000.00000 59 A40 -0.01795 0.01795 0.000001000.00000 60 A41 -0.17306 0.17306 0.000001000.00000 61 A42 -0.15233 0.15233 0.000001000.00000 62 D1 -0.25385 0.25385 0.000001000.00000 63 D2 -0.26608 0.26608 0.000001000.00000 64 D3 -0.07677 0.07677 0.000001000.00000 65 D4 -0.08900 0.08900 0.000001000.00000 66 D5 -0.05192 0.05192 0.000001000.00000 67 D6 -0.06415 0.06415 0.000001000.00000 68 D7 -0.05665 0.05665 0.000001000.00000 69 D8 -0.06888 0.06888 0.000001000.00000 70 D9 0.11501 -0.11501 0.000001000.00000 71 D10 -0.05835 0.05835 0.000001000.00000 72 D11 -0.03058 0.03058 0.000001000.00000 73 D12 0.02044 -0.02044 0.000001000.00000 74 D13 0.03436 -0.03436 0.000001000.00000 75 D14 0.05937 -0.05937 0.000001000.00000 76 D15 0.02729 -0.02729 0.000001000.00000 77 D16 0.04122 -0.04122 0.000001000.00000 78 D17 0.06623 -0.06623 0.000001000.00000 79 D18 0.05627 -0.05627 0.000001000.00000 80 D19 0.07019 -0.07019 0.000001000.00000 81 D20 0.09520 -0.09520 0.000001000.00000 82 D21 0.01916 -0.01916 0.000001000.00000 83 D22 0.06623 -0.06623 0.000001000.00000 84 D23 0.05326 -0.05326 0.000001000.00000 85 D24 0.03156 -0.03156 0.000001000.00000 86 D25 0.03813 -0.03813 0.000001000.00000 87 D26 0.01907 -0.01907 0.000001000.00000 88 D27 0.02564 -0.02564 0.000001000.00000 89 D28 0.00527 -0.00527 0.000001000.00000 90 D29 0.06475 -0.06475 0.000001000.00000 91 D30 0.05070 -0.05070 0.000001000.00000 92 D31 0.03439 -0.03439 0.000001000.00000 93 D32 0.19772 -0.19772 0.000001000.00000 94 D33 -0.00948 0.00948 0.000001000.00000 95 D34 -0.03187 0.03187 0.000001000.00000 96 D35 0.02804 -0.02804 0.000001000.00000 97 D36 0.19137 -0.19137 0.000001000.00000 98 D37 -0.01583 0.01583 0.000001000.00000 99 D38 -0.03822 0.03822 0.000001000.00000 100 D39 -0.00915 0.00915 0.000001000.00000 101 D40 -0.06200 0.06200 0.000001000.00000 102 D41 -0.06350 0.06350 0.000001000.00000 103 D42 -0.04280 0.04280 0.000001000.00000 104 D43 -0.09566 0.09566 0.000001000.00000 105 D44 -0.09716 0.09716 0.000001000.00000 106 D45 0.02197 -0.02197 0.000001000.00000 107 D46 -0.03088 0.03088 0.000001000.00000 108 D47 -0.03238 0.03238 0.000001000.00000 109 D48 -0.02923 0.02923 0.000001000.00000 110 D49 -0.05602 0.05602 0.000001000.00000 111 D50 -0.05537 0.05537 0.000001000.00000 112 D51 0.00290 -0.00290 0.000001000.00000 113 D52 -0.20257 0.20257 0.000001000.00000 114 D53 -0.02020 0.02020 0.000001000.00000 115 D54 0.04633 -0.04633 0.000001000.00000 116 D55 0.04130 -0.04130 0.000001000.00000 117 D56 -0.15915 0.15915 0.000001000.00000 118 D57 0.02323 -0.02323 0.000001000.00000 119 D58 0.18461 -0.18461 0.000001000.00000 120 D59 0.17958 -0.17958 0.000001000.00000 121 D60 -0.02087 0.02087 0.000001000.00000 122 D61 0.16151 -0.16151 0.000001000.00000 123 D62 -0.04851 0.04851 0.000001000.00000 124 D63 0.09350 -0.09350 0.000001000.00000 125 D64 -0.02916 0.02916 0.000001000.00000 126 D65 0.12656 -0.12656 0.000001000.00000 127 D66 -0.05950 0.05950 0.000001000.00000 RFO step: Lambda0=5.514323537D-02 Lambda=-1.79745889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06931508 RMS(Int)= 0.00486242 Iteration 2 RMS(Cart)= 0.00432745 RMS(Int)= 0.00153453 Iteration 3 RMS(Cart)= 0.00001903 RMS(Int)= 0.00153440 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69063 0.01378 0.00000 -0.01649 -0.01799 2.67264 R2 2.01626 0.00102 0.00000 0.00589 0.00655 2.02281 R3 2.05214 0.00130 0.00000 0.00104 0.00104 2.05317 R4 3.23176 0.00830 0.00000 0.09497 0.09438 3.32614 R5 3.38270 0.02836 0.00000 -0.05677 -0.05608 3.32662 R6 2.05498 0.00002 0.00000 0.00189 0.00189 2.05687 R7 2.60316 -0.01787 0.00000 0.01229 0.01211 2.61527 R8 3.42262 0.02785 0.00000 -0.06194 -0.06246 3.36016 R9 2.68135 0.00884 0.00000 -0.00867 -0.00746 2.67389 R10 2.05690 0.00004 0.00000 0.00140 0.00140 2.05830 R11 2.05062 0.00132 0.00000 0.00169 0.00169 2.05231 R12 2.06441 -0.00397 0.00000 0.00518 0.00518 2.06959 R13 3.60507 0.00875 0.00000 0.06278 0.06136 3.66643 R14 3.42729 0.03037 0.00000 0.01698 0.01623 3.44352 R15 2.73800 0.00687 0.00000 -0.02123 -0.02089 2.71711 R16 2.05172 -0.00045 0.00000 0.00159 0.00159 2.05332 R17 2.00629 -0.00605 0.00000 -0.00033 0.00286 2.00915 R18 2.00967 -0.00014 0.00000 0.00645 0.00730 2.01697 R19 2.05525 -0.00009 0.00000 0.00178 0.00178 2.05703 A1 2.09926 -0.00234 0.00000 -0.00818 -0.01235 2.08691 A2 2.06053 -0.00045 0.00000 0.03940 0.04075 2.10127 A3 1.90368 0.00147 0.00000 -0.01614 -0.01875 1.88493 A4 1.69062 0.00204 0.00000 -0.03448 -0.03608 1.65454 A5 1.99043 -0.00220 0.00000 0.01138 0.01072 2.00115 A6 1.35463 0.01112 0.00000 -0.07630 -0.07511 1.27952 A7 1.95615 0.00724 0.00000 -0.06520 -0.06701 1.88914 A8 1.91064 -0.00294 0.00000 -0.00028 -0.00020 1.91043 A9 1.53994 -0.00018 0.00000 0.03378 0.03553 1.57547 A10 2.07481 0.00007 0.00000 0.01332 0.01542 2.09023 A11 2.14375 -0.00240 0.00000 -0.02668 -0.03101 2.11274 A12 2.06360 0.00222 0.00000 0.01343 0.01560 2.07920 A13 1.17389 -0.00746 0.00000 0.07331 0.07357 1.24746 A14 2.16457 -0.00199 0.00000 -0.02951 -0.03144 2.13313 A15 2.05523 0.00224 0.00000 0.01441 0.01506 2.07029 A16 2.06280 -0.00034 0.00000 0.01427 0.01517 2.07796 A17 2.06240 0.00109 0.00000 0.02749 0.02875 2.09116 A18 2.15201 -0.00408 0.00000 -0.01602 -0.01615 2.13585 A19 1.79136 0.00559 0.00000 -0.01665 -0.02010 1.77126 A20 1.61422 0.00711 0.00000 -0.09475 -0.09544 1.51878 A21 1.97214 -0.00371 0.00000 -0.00592 -0.00669 1.96546 A22 2.07511 -0.01186 0.00000 -0.00978 -0.00915 2.06596 A23 1.72233 -0.00923 0.00000 0.06884 0.07195 1.79428 A24 1.23526 0.02001 0.00000 0.00509 0.00740 1.24266 A25 1.79146 0.01583 0.00000 0.02259 0.01796 1.80943 A26 2.01377 -0.00953 0.00000 -0.02161 -0.02467 1.98910 A27 1.77678 0.00244 0.00000 -0.00903 -0.00705 1.76974 A28 1.19750 0.01234 0.00000 -0.01811 -0.01819 1.17931 A29 2.07470 0.00019 0.00000 0.02659 0.02660 2.10129 A30 2.09485 0.00007 0.00000 -0.01517 -0.01529 2.07956 A31 2.05966 -0.00175 0.00000 0.00349 0.00288 2.06254 A32 1.97515 0.00037 0.00000 -0.03255 -0.03418 1.94097 A33 1.33454 0.01159 0.00000 -0.07322 -0.07155 1.26300 A34 1.88612 -0.00258 0.00000 -0.00331 -0.00353 1.88259 A35 1.76209 0.00048 0.00000 -0.05605 -0.05717 1.70491 A36 1.93361 0.00806 0.00000 -0.06102 -0.06235 1.87126 A37 1.51418 -0.00026 0.00000 0.03054 0.03229 1.54647 A38 2.08902 -0.00231 0.00000 0.01001 0.00497 2.09399 A39 2.03963 -0.00095 0.00000 0.03964 0.04038 2.08002 A40 2.00531 -0.00161 0.00000 0.00674 0.00559 2.01090 A41 1.36762 -0.00777 0.00000 0.02605 0.02505 1.39266 A42 1.19126 -0.00759 0.00000 0.07155 0.07128 1.26254 D1 2.51647 -0.00739 0.00000 0.22619 0.22673 2.74320 D2 -0.67483 -0.01002 0.00000 0.22837 0.22759 -0.44724 D3 -0.06247 0.00292 0.00000 0.13994 0.13987 0.07740 D4 3.02942 0.00029 0.00000 0.14212 0.14073 -3.11304 D5 -2.25688 0.00604 0.00000 0.12306 0.12414 -2.13274 D6 0.83500 0.00341 0.00000 0.12525 0.12500 0.96001 D7 -1.66223 0.00210 0.00000 0.11454 0.11414 -1.54809 D8 1.42965 -0.00054 0.00000 0.11673 0.11500 1.54465 D9 1.83298 0.00794 0.00000 -0.05978 -0.06003 1.77295 D10 -1.85015 -0.00145 0.00000 0.03206 0.03176 -1.81838 D11 -0.13433 0.00098 0.00000 0.04453 0.04409 -0.09024 D12 -0.74112 -0.00309 0.00000 -0.02504 -0.02512 -0.76623 D13 1.29774 -0.00148 0.00000 -0.03860 -0.03867 1.25907 D14 -3.02817 0.00009 0.00000 -0.04965 -0.04911 -3.07729 D15 1.31929 -0.00261 0.00000 -0.05363 -0.05432 1.26497 D16 -2.92504 -0.00100 0.00000 -0.06719 -0.06788 -2.99291 D17 -0.96777 0.00057 0.00000 -0.07825 -0.07831 -1.04608 D18 -3.01969 -0.00140 0.00000 -0.06389 -0.06375 -3.08344 D19 -0.98083 0.00021 0.00000 -0.07745 -0.07731 -1.05813 D20 0.97644 0.00178 0.00000 -0.08850 -0.08775 0.88870 D21 -1.98194 -0.00155 0.00000 -0.02151 -0.02018 -2.00213 D22 0.22846 0.00019 0.00000 -0.08106 -0.07850 0.14996 D23 2.24082 -0.00114 0.00000 -0.06425 -0.06356 2.17726 D24 0.02078 0.00090 0.00000 -0.06765 -0.06636 -0.04559 D25 -3.08322 0.00365 0.00000 -0.04136 -0.03893 -3.12215 D26 3.11297 -0.00177 0.00000 -0.06547 -0.06550 3.04746 D27 0.00897 0.00098 0.00000 -0.03918 -0.03807 -0.02910 D28 -2.00555 -0.00159 0.00000 -0.02305 -0.02297 -2.02852 D29 0.22535 0.00030 0.00000 -0.07936 -0.07701 0.14834 D30 2.24007 -0.00058 0.00000 -0.06729 -0.06689 2.17319 D31 -3.07890 0.00314 0.00000 -0.05419 -0.05193 -3.13083 D32 0.55354 0.01999 0.00000 -0.06646 -0.06501 0.48852 D33 -0.75790 -0.00721 0.00000 -0.06131 -0.06077 -0.81867 D34 -1.31219 -0.00331 0.00000 -0.02382 -0.01992 -1.33211 D35 0.02495 0.00043 0.00000 -0.08059 -0.07949 -0.05454 D36 -2.62580 0.01728 0.00000 -0.09286 -0.09258 -2.71838 D37 2.34595 -0.00992 0.00000 -0.08771 -0.08833 2.25762 D38 1.79166 -0.00602 0.00000 -0.05022 -0.04749 1.74417 D39 0.68776 0.00480 0.00000 0.14343 0.14499 0.83275 D40 2.95971 0.00057 0.00000 0.15612 0.15732 3.11703 D41 -1.30440 -0.00159 0.00000 0.16210 0.16226 -1.14214 D42 3.00129 0.00206 0.00000 0.15811 0.15871 -3.12319 D43 -1.00995 -0.00218 0.00000 0.17080 0.17103 -0.83891 D44 1.00912 -0.00434 0.00000 0.17678 0.17598 1.18510 D45 -1.42721 0.00962 0.00000 0.15562 0.15627 -1.27094 D46 0.84474 0.00539 0.00000 0.16832 0.16860 1.01334 D47 2.86381 0.00323 0.00000 0.17430 0.17355 3.03736 D48 1.91233 0.00144 0.00000 0.12552 0.12637 2.03870 D49 -2.29416 0.00272 0.00000 0.14399 0.14260 -2.15156 D50 -0.26858 0.00022 0.00000 0.16635 0.16704 -0.10154 D51 0.01810 -0.00024 0.00000 -0.09191 -0.09028 -0.07218 D52 -1.50362 -0.01365 0.00000 0.01122 0.01254 -1.49108 D53 2.22601 -0.00447 0.00000 -0.09155 -0.09195 2.13406 D54 -2.09967 0.00496 0.00000 -0.08234 -0.08025 -2.17992 D55 -1.49603 0.00098 0.00000 -0.09639 -0.09568 -1.59171 D56 2.66180 -0.00845 0.00000 0.02080 0.02258 2.68437 D57 0.10824 0.00073 0.00000 -0.08197 -0.08192 0.02632 D58 1.39568 0.01003 0.00000 -0.13022 -0.12933 1.26634 D59 1.99931 0.00605 0.00000 -0.14427 -0.14476 1.85455 D60 -0.12604 -0.00338 0.00000 -0.02708 -0.02651 -0.15255 D61 -2.67960 0.00580 0.00000 -0.12985 -0.13101 -2.81060 D62 -1.88107 0.00529 0.00000 0.03072 0.03381 -1.84726 D63 1.61128 0.00993 0.00000 -0.02141 -0.01904 1.59224 D64 -0.13263 0.00089 0.00000 0.04327 0.04308 -0.08955 D65 1.90557 0.00658 0.00000 -0.07616 -0.07705 1.82851 D66 -1.81309 -0.00221 0.00000 0.03522 0.03472 -1.77838 Item Value Threshold Converged? Maximum Force 0.030375 0.000450 NO RMS Force 0.007576 0.000300 NO Maximum Displacement 0.311695 0.001800 NO RMS Displacement 0.071381 0.001200 NO Predicted change in Energy= 1.199479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142812 -0.457530 1.357744 2 6 0 -0.164433 0.734567 0.597029 3 1 0 -0.537415 -1.359518 0.937607 4 1 0 -0.161060 -0.417280 2.443337 5 1 0 -0.126459 1.698248 1.101606 6 6 0 -0.175476 0.698460 -0.786400 7 6 0 -0.111355 -0.515849 -1.509905 8 1 0 -0.173514 1.640632 -1.332911 9 1 0 -0.112553 -0.498113 -2.595795 10 1 0 -0.487088 -1.461000 -1.103780 11 6 0 1.341493 -1.428850 -0.604367 12 6 0 1.236556 -1.414803 0.829562 13 1 0 1.372399 -2.371361 -1.144132 14 1 0 1.665782 -0.550762 -1.108530 15 1 0 1.612832 -0.583814 1.383703 16 1 0 1.213433 -2.359859 1.369226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414302 0.000000 3 H 1.070425 2.154136 0.000000 4 H 1.086492 2.176147 1.815675 0.000000 5 H 2.171002 1.088448 3.089613 2.505373 0.000000 6 C 2.436131 1.383944 2.708961 3.417057 2.136947 7 C 2.868415 2.450618 2.623666 3.954783 3.423806 8 H 3.412162 2.132065 3.780023 4.300605 2.435653 9 H 3.953863 3.422911 3.661620 5.040014 4.300578 10 H 2.680406 2.795956 2.044527 3.711830 3.869706 11 C 2.645091 2.896816 2.431623 3.545340 3.852787 12 C 1.760116 2.576167 1.778119 2.356407 3.409238 13 H 3.495426 3.878181 3.000810 4.363470 4.883813 14 H 3.059773 2.812594 3.113654 3.996364 3.626964 15 H 1.760372 2.348544 2.329009 2.072981 2.883144 16 H 2.336320 3.474231 2.062147 2.610854 4.281958 6 7 8 9 10 6 C 0.000000 7 C 1.414962 0.000000 8 H 1.089205 2.164625 0.000000 9 H 2.170175 1.086035 2.484517 0.000000 10 H 2.204790 1.095182 3.125852 1.814811 0.000000 11 C 2.619118 1.940190 3.499678 2.635585 1.895826 12 C 3.011818 2.845714 4.000034 3.793875 2.590539 13 H 3.456543 2.403797 4.303670 2.796688 2.070768 14 H 2.248233 1.822234 2.869767 2.318880 2.337393 15 H 3.090569 3.369037 3.939440 4.338284 3.371452 16 H 3.991128 3.666720 5.022858 4.576651 3.132966 11 12 13 14 15 11 C 0.000000 12 C 1.437832 0.000000 13 H 1.086568 2.197481 0.000000 14 H 1.063194 2.164948 1.844431 0.000000 15 H 2.177185 1.067333 3.105332 2.493014 0.000000 16 H 2.185920 1.088532 2.518407 3.101085 1.820457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885656 1.074355 0.440143 2 6 0 -0.348836 1.372507 -0.182261 3 1 0 0.914038 0.372910 1.248213 4 1 0 1.688894 1.805950 0.446546 5 1 0 -0.470128 2.311180 -0.719756 6 6 0 -1.392602 0.463833 -0.169397 7 6 0 -1.267923 -0.820139 0.411972 8 1 0 -2.319740 0.727040 -0.676844 9 1 0 -2.109508 -1.506273 0.391303 10 1 0 -0.576879 -1.026059 1.236277 11 6 0 0.425151 -1.415327 -0.325312 12 6 0 1.479116 -0.442204 -0.227585 13 1 0 0.532046 -2.390349 0.142166 14 1 0 -0.322639 -1.295669 -1.071553 15 1 0 1.585350 0.306359 -0.980955 16 1 0 2.395199 -0.703233 0.299253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076574 4.2523232 2.5392746 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4934965424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996663 -0.001068 0.002258 -0.081588 Ang= -9.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.472356290 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D+01 5.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+01 4.53D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.20D-02 4.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.35D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.31D-08 3.81D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 63.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.013936138 -0.025880027 -0.008625041 2 6 -0.014499948 0.014608075 -0.019048596 3 1 -0.051266996 0.005228613 0.006305933 4 1 0.000648466 -0.000401412 -0.000042890 5 1 0.000189887 -0.001312425 0.000562534 6 6 -0.016373334 0.010345214 0.014041412 7 6 -0.020350833 -0.026580541 0.023098279 8 1 0.002449682 -0.001381824 -0.000754600 9 1 0.010928410 -0.002666273 -0.000374812 10 1 -0.032582471 0.015293993 -0.008138828 11 6 0.012022887 0.012382672 -0.022318683 12 6 0.012491513 0.021745153 0.013670608 13 1 0.007125575 0.000475868 0.002170055 14 1 0.048886980 -0.008956689 0.003003484 15 1 0.054796456 -0.013062026 -0.001838758 16 1 -0.000530135 0.000161627 -0.001710097 ------------------------------------------------------------------- Cartesian Forces: Max 0.054796456 RMS 0.017954165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031126180 RMS 0.007431422 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01258 -0.00596 0.00000 0.00243 0.00965 Eigenvalues --- 0.01109 0.01326 0.01387 0.01615 0.02000 Eigenvalues --- 0.02210 0.02271 0.02505 0.02741 0.03215 Eigenvalues --- 0.03825 0.04053 0.04292 0.04496 0.04791 Eigenvalues --- 0.05317 0.06070 0.07018 0.07774 0.10463 Eigenvalues --- 0.12214 0.12368 0.16205 0.28250 0.31495 Eigenvalues --- 0.31886 0.33367 0.34195 0.35381 0.35519 Eigenvalues --- 0.35641 0.36059 0.36151 0.36332 0.38359 Eigenvalues --- 0.39703 0.476391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D52 D2 R8 R5 D1 1 0.23682 0.23071 -0.22789 -0.22385 0.21558 R13 D32 A41 A25 D36 1 0.21332 -0.20529 0.19638 -0.19213 -0.18796 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05535 -0.05535 -0.06254 -0.01258 2 R2 -0.00422 0.00422 0.00111 -0.00596 3 R3 -0.00112 0.00112 0.00034 0.00000 4 R4 -0.13723 0.13723 -0.00133 0.00243 5 R5 0.22385 -0.22385 0.00453 0.00965 6 R6 -0.00245 0.00245 -0.00117 0.01109 7 R7 -0.05806 0.05806 0.00047 0.01326 8 R8 0.22789 -0.22789 -0.00217 0.01387 9 R9 0.05254 -0.05254 -0.00040 0.01615 10 R10 -0.00205 0.00205 0.00039 0.02000 11 R11 -0.00136 0.00136 0.00543 0.02210 12 R12 0.00264 -0.00264 0.00822 0.02271 13 R13 -0.21332 0.21332 -0.00230 0.02505 14 R14 0.18354 -0.18354 0.00227 0.02741 15 R15 0.07573 -0.07573 0.00518 0.03215 16 R16 -0.00209 0.00209 -0.00778 0.03825 17 R17 -0.00832 0.00832 -0.00988 0.04053 18 R18 -0.00656 0.00656 0.00805 0.04292 19 R19 -0.00105 0.00105 -0.00483 0.04496 20 A1 -0.03542 0.03542 -0.00279 0.04791 21 A2 -0.02119 0.02119 -0.00153 0.05317 22 A3 0.01507 -0.01507 0.00037 0.06070 23 A4 0.02474 -0.02474 0.01343 0.07018 24 A5 -0.01959 0.01959 0.00029 0.07774 25 A6 0.17797 -0.17797 0.00412 0.10463 26 A7 0.16589 -0.16589 -0.00102 0.12214 27 A8 -0.01305 0.01305 -0.00062 0.12368 28 A9 -0.02479 0.02479 -0.00094 0.16205 29 A10 0.00646 -0.00646 -0.00083 0.28250 30 A11 -0.02876 0.02876 0.00148 0.31495 31 A12 0.02164 -0.02164 -0.00231 0.31886 32 A13 -0.16629 0.16629 -0.00222 0.33367 33 A14 -0.02560 0.02560 -0.00882 0.34195 34 A15 0.02015 -0.02015 -0.00171 0.35381 35 A16 0.00445 -0.00445 -0.00059 0.35519 36 A17 -0.02156 0.02156 0.00170 0.35641 37 A18 -0.03240 0.03240 -0.00029 0.36059 38 A19 0.04437 -0.04437 0.00041 0.36151 39 A20 0.04324 -0.04324 -0.00036 0.36332 40 A21 -0.01908 0.01908 -0.00040 0.38359 41 A22 -0.05530 0.05530 0.00623 0.39703 42 A23 -0.07783 0.07783 -0.00431 0.47639 43 A24 0.17947 -0.17947 0.000001000.00000 44 A25 0.19213 -0.19213 0.000001000.00000 45 A26 -0.04396 0.04396 0.000001000.00000 46 A27 0.00379 -0.00379 0.000001000.00000 47 A28 0.18442 -0.18442 0.000001000.00000 48 A29 -0.02366 0.02366 0.000001000.00000 49 A30 -0.00790 0.00790 0.000001000.00000 50 A31 -0.00567 0.00567 0.000001000.00000 51 A32 0.02516 -0.02516 0.000001000.00000 52 A33 0.17579 -0.17579 0.000001000.00000 53 A34 -0.01393 0.01393 0.000001000.00000 54 A35 0.02781 -0.02781 0.000001000.00000 55 A36 0.16245 -0.16245 0.000001000.00000 56 A37 -0.02300 0.02300 0.000001000.00000 57 A38 -0.03241 0.03241 0.000001000.00000 58 A39 -0.03158 0.03158 0.000001000.00000 59 A40 -0.01636 0.01636 0.000001000.00000 60 A41 -0.19638 0.19638 0.000001000.00000 61 A42 -0.16541 0.16541 0.000001000.00000 62 D1 -0.21558 0.21558 0.000001000.00000 63 D2 -0.23071 0.23071 0.000001000.00000 64 D3 -0.02904 0.02904 0.000001000.00000 65 D4 -0.04417 0.04417 0.000001000.00000 66 D5 -0.00719 0.00719 0.000001000.00000 67 D6 -0.02232 0.02232 0.000001000.00000 68 D7 -0.01233 0.01233 0.000001000.00000 69 D8 -0.02746 0.02746 0.000001000.00000 70 D9 0.11643 -0.11643 0.000001000.00000 71 D10 -0.05999 0.05999 0.000001000.00000 72 D11 -0.01126 0.01126 0.000001000.00000 73 D12 0.00560 -0.00560 0.000001000.00000 74 D13 0.01492 -0.01492 0.000001000.00000 75 D14 0.03921 -0.03921 0.000001000.00000 76 D15 0.00332 -0.00332 0.000001000.00000 77 D16 0.01264 -0.01264 0.000001000.00000 78 D17 0.03693 -0.03693 0.000001000.00000 79 D18 0.03162 -0.03162 0.000001000.00000 80 D19 0.04094 -0.04094 0.000001000.00000 81 D20 0.06523 -0.06523 0.000001000.00000 82 D21 0.00431 -0.00431 0.000001000.00000 83 D22 0.02907 -0.02907 0.000001000.00000 84 D23 0.02674 -0.02674 0.000001000.00000 85 D24 0.00703 -0.00703 0.000001000.00000 86 D25 0.02484 -0.02484 0.000001000.00000 87 D26 -0.00841 0.00841 0.000001000.00000 88 D27 0.00940 -0.00940 0.000001000.00000 89 D28 -0.01008 0.01008 0.000001000.00000 90 D29 0.02848 -0.02848 0.000001000.00000 91 D30 0.02374 -0.02374 0.000001000.00000 92 D31 0.01935 -0.01935 0.000001000.00000 93 D32 0.20529 -0.20529 0.000001000.00000 94 D33 -0.03276 0.03276 0.000001000.00000 95 D34 -0.04737 0.04737 0.000001000.00000 96 D35 0.00202 -0.00202 0.000001000.00000 97 D36 0.18796 -0.18796 0.000001000.00000 98 D37 -0.05009 0.05009 0.000001000.00000 99 D38 -0.06470 0.06470 0.000001000.00000 100 D39 0.03837 -0.03837 0.000001000.00000 101 D40 -0.01752 0.01752 0.000001000.00000 102 D41 -0.02074 0.02074 0.000001000.00000 103 D42 0.00636 -0.00636 0.000001000.00000 104 D43 -0.04952 0.04952 0.000001000.00000 105 D44 -0.05275 0.05275 0.000001000.00000 106 D45 0.07854 -0.07854 0.000001000.00000 107 D46 0.02265 -0.02265 0.000001000.00000 108 D47 0.01943 -0.01943 0.000001000.00000 109 D48 0.00354 -0.00354 0.000001000.00000 110 D49 -0.01408 0.01408 0.000001000.00000 111 D50 0.00793 -0.00793 0.000001000.00000 112 D51 -0.02363 0.02363 0.000001000.00000 113 D52 -0.23682 0.23682 0.000001000.00000 114 D53 -0.04744 0.04744 0.000001000.00000 115 D54 0.03303 -0.03303 0.000001000.00000 116 D55 0.02520 -0.02520 0.000001000.00000 117 D56 -0.18016 0.18016 0.000001000.00000 118 D57 0.00922 -0.00922 0.000001000.00000 119 D58 0.17273 -0.17273 0.000001000.00000 120 D59 0.16489 -0.16489 0.000001000.00000 121 D60 -0.04047 0.04047 0.000001000.00000 122 D61 0.14891 -0.14891 0.000001000.00000 123 D62 -0.03573 0.03573 0.000001000.00000 124 D63 0.10400 -0.10400 0.000001000.00000 125 D64 -0.01061 0.01061 0.000001000.00000 126 D65 0.12525 -0.12525 0.000001000.00000 127 D66 -0.06081 0.06081 0.000001000.00000 RFO step: Lambda0=5.656029665D-02 Lambda=-1.26272633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02261283 RMS(Int)= 0.00099071 Iteration 2 RMS(Cart)= 0.00093649 RMS(Int)= 0.00056146 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00056146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67264 0.01306 0.00000 -0.01684 -0.01656 2.65608 R2 2.02281 -0.00220 0.00000 0.00217 0.00217 2.02498 R3 2.05317 -0.00007 0.00000 0.00086 0.00086 2.05403 R4 3.32614 0.01182 0.00000 0.06301 0.06300 3.38914 R5 3.32662 0.03036 0.00000 0.01756 0.01755 3.34417 R6 2.05687 -0.00089 0.00000 0.00042 0.00042 2.05729 R7 2.61527 -0.01585 0.00000 0.02052 0.02069 2.63596 R8 3.36016 0.02932 0.00000 0.02497 0.02502 3.38517 R9 2.67389 0.00680 0.00000 -0.02851 -0.02860 2.64529 R10 2.05830 -0.00081 0.00000 0.00070 0.00070 2.05899 R11 2.05231 0.00032 0.00000 0.00074 0.00074 2.05305 R12 2.06959 -0.00504 0.00000 -0.00844 -0.00844 2.06115 R13 3.66643 0.01187 0.00000 0.20468 0.20390 3.87033 R14 3.44352 0.03113 0.00000 0.01004 0.01013 3.45365 R15 2.71711 0.00599 0.00000 -0.03641 -0.03659 2.68052 R16 2.05332 -0.00129 0.00000 -0.00059 -0.00059 2.05272 R17 2.00915 -0.00703 0.00000 0.00545 0.00648 2.01563 R18 2.01697 -0.00343 0.00000 0.00356 0.00361 2.02057 R19 2.05703 -0.00098 0.00000 0.00037 0.00037 2.05739 A1 2.08691 -0.00188 0.00000 0.00483 0.00479 2.09170 A2 2.10127 -0.00029 0.00000 0.00180 0.00178 2.10306 A3 1.88493 0.00201 0.00000 0.00389 0.00386 1.88879 A4 1.65454 0.00366 0.00000 0.00076 0.00080 1.65534 A5 2.00115 -0.00189 0.00000 0.00092 0.00083 2.00198 A6 1.27952 0.01062 0.00000 -0.01418 -0.01416 1.26537 A7 1.88914 0.00554 0.00000 -0.01989 -0.01994 1.86919 A8 1.91043 -0.00320 0.00000 -0.00701 -0.00699 1.90344 A9 1.57547 -0.00031 0.00000 0.00244 0.00245 1.57792 A10 2.09023 -0.00020 0.00000 -0.00302 -0.00306 2.08717 A11 2.11274 -0.00201 0.00000 0.00923 0.00927 2.12201 A12 2.07920 0.00208 0.00000 -0.00667 -0.00671 2.07248 A13 1.24746 -0.00594 0.00000 0.02167 0.02165 1.26911 A14 2.13313 -0.00205 0.00000 0.01240 0.01207 2.14520 A15 2.07029 0.00227 0.00000 -0.00733 -0.00716 2.06313 A16 2.07796 -0.00037 0.00000 -0.00526 -0.00509 2.07287 A17 2.09116 0.00018 0.00000 0.01371 0.01318 2.10434 A18 2.13585 -0.00323 0.00000 0.01707 0.01342 2.14927 A19 1.77126 0.00586 0.00000 -0.02375 -0.02358 1.74768 A20 1.51878 0.00842 0.00000 -0.00931 -0.00894 1.50985 A21 1.96546 -0.00314 0.00000 0.01283 0.01159 1.97704 A22 2.06596 -0.01053 0.00000 0.00453 0.00436 2.07032 A23 1.79428 -0.00843 0.00000 0.01472 0.01531 1.80958 A24 1.24266 0.01834 0.00000 -0.07787 -0.07665 1.16601 A25 1.80943 0.01342 0.00000 -0.10095 -0.10131 1.70811 A26 1.98910 -0.00913 0.00000 -0.00574 -0.00580 1.98330 A27 1.76974 0.00261 0.00000 -0.01359 -0.01324 1.75649 A28 1.17931 0.01132 0.00000 -0.08258 -0.08200 1.09731 A29 2.10129 0.00002 0.00000 0.01609 0.01537 2.11667 A30 2.07956 0.00014 0.00000 0.01279 0.01073 2.09029 A31 2.06254 -0.00128 0.00000 0.00009 -0.00255 2.05999 A32 1.94097 0.00003 0.00000 -0.00304 -0.00321 1.93776 A33 1.26300 0.01132 0.00000 -0.01818 -0.01815 1.24485 A34 1.88259 -0.00276 0.00000 -0.00498 -0.00487 1.87772 A35 1.70491 0.00119 0.00000 -0.00292 -0.00305 1.70186 A36 1.87126 0.00668 0.00000 -0.02479 -0.02479 1.84647 A37 1.54647 -0.00036 0.00000 0.00505 0.00512 1.55159 A38 2.09399 -0.00162 0.00000 0.00289 0.00266 2.09665 A39 2.08002 -0.00060 0.00000 0.00759 0.00763 2.08764 A40 2.01090 -0.00132 0.00000 0.00066 0.00055 2.01145 A41 1.39266 -0.00628 0.00000 0.10454 0.10546 1.49812 A42 1.26254 -0.00620 0.00000 0.02476 0.02478 1.28732 D1 2.74320 -0.00794 0.00000 0.04820 0.04824 2.79144 D2 -0.44724 -0.01096 0.00000 0.03699 0.03701 -0.41023 D3 0.07740 0.00225 0.00000 0.02999 0.02999 0.10739 D4 -3.11304 -0.00078 0.00000 0.01878 0.01876 -3.09428 D5 -2.13274 0.00512 0.00000 0.03473 0.03475 -2.09799 D6 0.96001 0.00210 0.00000 0.02352 0.02352 0.98353 D7 -1.54809 0.00048 0.00000 0.02649 0.02646 -1.52164 D8 1.54465 -0.00255 0.00000 0.01528 0.01523 1.55988 D9 1.77295 0.00819 0.00000 -0.00372 -0.00379 1.76916 D10 -1.81838 -0.00101 0.00000 0.01364 0.01362 -1.80476 D11 -0.09024 0.00072 0.00000 0.00660 0.00655 -0.08370 D12 -0.76623 -0.00166 0.00000 -0.00859 -0.00860 -0.77483 D13 1.25907 -0.00030 0.00000 -0.00999 -0.01004 1.24903 D14 -3.07729 0.00138 0.00000 -0.01222 -0.01223 -3.08952 D15 1.26497 -0.00175 0.00000 -0.00715 -0.00719 1.25778 D16 -2.99291 -0.00038 0.00000 -0.00855 -0.00863 -3.00154 D17 -1.04608 0.00130 0.00000 -0.01079 -0.01083 -1.05691 D18 -3.08344 -0.00039 0.00000 -0.00860 -0.00856 -3.09200 D19 -1.05813 0.00098 0.00000 -0.01000 -0.01000 -1.06813 D20 0.88870 0.00266 0.00000 -0.01224 -0.01220 0.87650 D21 -2.00213 -0.00096 0.00000 -0.00960 -0.00962 -2.01175 D22 0.14996 0.00037 0.00000 -0.01026 -0.01022 0.13974 D23 2.17726 -0.00083 0.00000 -0.01170 -0.01171 2.16555 D24 -0.04559 0.00137 0.00000 0.00423 0.00426 -0.04133 D25 -3.12215 0.00426 0.00000 0.00770 0.00771 -3.11444 D26 3.04746 -0.00170 0.00000 -0.00681 -0.00679 3.04068 D27 -0.02910 0.00120 0.00000 -0.00335 -0.00333 -0.03243 D28 -2.02852 -0.00082 0.00000 -0.00299 -0.00296 -2.03148 D29 0.14834 0.00047 0.00000 -0.01054 -0.01046 0.13787 D30 2.17319 -0.00021 0.00000 -0.01124 -0.01124 2.16195 D31 -3.13083 0.00250 0.00000 0.01308 0.01316 -3.11766 D32 0.48852 0.01864 0.00000 -0.09834 -0.09882 0.38970 D33 -0.81867 -0.00649 0.00000 0.00754 0.00700 -0.81167 D34 -1.33211 -0.00237 0.00000 0.02582 0.02676 -1.30536 D35 -0.05454 -0.00031 0.00000 0.00954 0.00962 -0.04492 D36 -2.71838 0.01583 0.00000 -0.10188 -0.10236 -2.82074 D37 2.25762 -0.00931 0.00000 0.00399 0.00346 2.26107 D38 1.74417 -0.00518 0.00000 0.02227 0.02322 1.76739 D39 0.83275 0.00382 0.00000 -0.01253 -0.01192 0.82083 D40 3.11703 -0.00011 0.00000 -0.00613 -0.00615 3.11088 D41 -1.14214 -0.00218 0.00000 -0.00305 -0.00268 -1.14482 D42 -3.12319 0.00123 0.00000 -0.01217 -0.01225 -3.13544 D43 -0.83891 -0.00270 0.00000 -0.00578 -0.00648 -0.84539 D44 1.18510 -0.00477 0.00000 -0.00269 -0.00300 1.18210 D45 -1.27094 0.00821 0.00000 -0.03438 -0.03487 -1.30581 D46 1.01334 0.00428 0.00000 -0.02798 -0.02910 0.98424 D47 3.03736 0.00221 0.00000 -0.02490 -0.02563 3.01173 D48 2.03870 0.00126 0.00000 -0.01326 -0.01252 2.02618 D49 -2.15156 0.00280 0.00000 -0.00029 0.00002 -2.15154 D50 -0.10154 0.00119 0.00000 -0.01905 -0.01891 -0.12046 D51 -0.07218 0.00046 0.00000 0.01194 0.01171 -0.06047 D52 -1.49108 -0.01258 0.00000 0.03435 0.03425 -1.45683 D53 2.13406 -0.00406 0.00000 0.00851 0.00829 2.14234 D54 -2.17992 0.00532 0.00000 0.02310 0.02317 -2.15674 D55 -1.59171 0.00064 0.00000 0.01425 0.01432 -1.57739 D56 2.68437 -0.00772 0.00000 0.04552 0.04571 2.73009 D57 0.02632 0.00079 0.00000 0.01967 0.01975 0.04607 D58 1.26634 0.00971 0.00000 -0.08488 -0.08505 1.18129 D59 1.85455 0.00503 0.00000 -0.09373 -0.09390 1.76064 D60 -0.15255 -0.00333 0.00000 -0.06246 -0.06251 -0.21506 D61 -2.81060 0.00518 0.00000 -0.08831 -0.08848 -2.89908 D62 -1.84726 0.00554 0.00000 0.04842 0.04859 -1.79867 D63 1.59224 0.00961 0.00000 -0.05990 -0.05919 1.53305 D64 -0.08955 0.00064 0.00000 0.00677 0.00669 -0.08286 D65 1.82851 0.00613 0.00000 -0.01338 -0.01358 1.81493 D66 -1.77838 -0.00187 0.00000 0.01330 0.01316 -1.76522 Item Value Threshold Converged? Maximum Force 0.031126 0.000450 NO RMS Force 0.007431 0.000300 NO Maximum Displacement 0.081807 0.001800 NO RMS Displacement 0.023029 0.001200 NO Predicted change in Energy= 7.097947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151355 -0.452544 1.355015 2 6 0 -0.167023 0.730284 0.595934 3 1 0 -0.526811 -1.362684 0.931999 4 1 0 -0.177673 -0.411511 2.440866 5 1 0 -0.104235 1.693241 1.099891 6 6 0 -0.190188 0.703182 -0.798502 7 6 0 -0.150891 -0.485418 -1.536882 8 1 0 -0.175434 1.652871 -1.332396 9 1 0 -0.148511 -0.461331 -2.623037 10 1 0 -0.448659 -1.451691 -1.127844 11 6 0 1.372834 -1.457757 -0.573816 12 6 0 1.260887 -1.430699 0.839971 13 1 0 1.388925 -2.396345 -1.120387 14 1 0 1.622492 -0.565592 -1.102396 15 1 0 1.613049 -0.584192 1.390141 16 1 0 1.232924 -2.366647 1.395436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405537 0.000000 3 H 1.071571 2.150094 0.000000 4 H 1.086945 2.169697 1.817501 0.000000 5 H 2.161412 1.088669 3.089569 2.496715 0.000000 6 C 2.444351 1.394892 2.715833 3.425815 2.142779 7 C 2.892084 2.455015 2.646938 3.978525 3.420717 8 H 3.414020 2.137684 3.787416 4.301068 2.433664 9 H 3.978063 3.432501 3.686981 5.064233 4.301667 10 H 2.692820 2.794950 2.063246 3.727077 3.869371 11 C 2.655936 2.920103 2.425936 3.547818 3.861582 12 C 1.793456 2.601601 1.791356 2.381400 3.419081 13 H 3.504061 3.891342 2.991786 4.367645 4.887113 14 H 3.032850 2.786751 3.064901 3.977315 3.596384 15 H 1.769657 2.351015 2.322702 2.083393 2.867056 16 H 2.362552 3.491424 2.078312 2.627787 4.284627 6 7 8 9 10 6 C 0.000000 7 C 1.399829 0.000000 8 H 1.089573 2.148184 0.000000 9 H 2.164892 1.086425 2.477161 0.000000 10 H 2.195166 1.090716 3.123267 1.818379 0.000000 11 C 2.676412 2.048092 3.556485 2.739830 1.903897 12 C 3.056740 2.921661 4.036161 3.862448 2.606777 13 H 3.493462 2.489205 4.346069 2.892395 2.066190 14 H 2.233371 1.827592 2.864788 2.336594 2.252884 15 H 3.114346 3.418875 3.951624 4.384494 3.368003 16 H 4.032675 3.748661 5.057773 4.656901 3.167304 11 12 13 14 15 11 C 0.000000 12 C 1.418470 0.000000 13 H 1.086253 2.189034 0.000000 14 H 1.066623 2.156839 1.845680 0.000000 15 H 2.162855 1.069242 3.104332 2.492624 0.000000 16 H 2.173387 1.088726 2.520831 3.103986 1.822545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785302 1.146037 0.450230 2 6 0 -0.452444 1.338497 -0.187325 3 1 0 0.869183 0.436527 1.248869 4 1 0 1.525197 1.942033 0.470146 5 1 0 -0.630955 2.253526 -0.749513 6 6 0 -1.439682 0.353099 -0.178692 7 6 0 -1.256887 -0.901486 0.414707 8 1 0 -2.368971 0.550402 -0.712231 9 1 0 -2.044317 -1.649190 0.379889 10 1 0 -0.516897 -1.090784 1.193323 11 6 0 0.589393 -1.385807 -0.327830 12 6 0 1.537949 -0.336449 -0.222258 13 1 0 0.753950 -2.345339 0.154006 14 1 0 -0.211247 -1.307394 -1.028195 15 1 0 1.572809 0.432227 -0.964687 16 1 0 2.469461 -0.505350 0.315404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111219 4.1012939 2.4873657 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1687227123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999206 0.001080 0.005451 -0.039446 Ang= 4.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.465259618 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 5.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 5.50D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.80D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.62D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-08 4.17D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.04D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.20D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 65.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.020761452 -0.017125686 -0.006653205 2 6 -0.015290928 0.013807015 -0.016631870 3 1 -0.046588138 0.005480551 0.006653089 4 1 0.001482063 -0.000361325 -0.000290320 5 1 0.000433336 -0.001409889 0.000438394 6 6 -0.015422159 0.008626926 0.012711362 7 6 -0.025283683 -0.014510133 0.013248772 8 1 0.002585877 -0.001411606 -0.000551893 9 1 0.010148467 -0.001955607 -0.000148593 10 1 -0.027920478 0.011790152 -0.005571527 11 6 0.022426779 0.004783990 -0.013660722 12 6 0.019472320 0.014126149 0.008799288 13 1 0.004924437 0.000341147 0.001971537 14 1 0.042170285 -0.009227897 0.002335705 15 1 0.049200424 -0.013109169 -0.001020749 16 1 -0.001577151 0.000155381 -0.001629268 ------------------------------------------------------------------- Cartesian Forces: Max 0.049200424 RMS 0.015908819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031318792 RMS 0.006966459 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03823 -0.00453 0.00055 0.00633 0.00995 Eigenvalues --- 0.01079 0.01295 0.01457 0.01571 0.01870 Eigenvalues --- 0.02129 0.02224 0.02344 0.02672 0.03216 Eigenvalues --- 0.03843 0.04145 0.04301 0.04551 0.04637 Eigenvalues --- 0.05189 0.05725 0.06757 0.07460 0.10101 Eigenvalues --- 0.12215 0.12410 0.16075 0.28442 0.32063 Eigenvalues --- 0.32171 0.34145 0.34575 0.35342 0.35474 Eigenvalues --- 0.35665 0.36028 0.36276 0.36367 0.40115 Eigenvalues --- 0.40876 0.471101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 A25 A41 D52 1 0.41703 0.33770 -0.21381 0.20948 0.19104 D59 D32 A36 A7 A42 1 -0.18726 -0.18467 -0.17938 -0.17934 0.17885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05467 -0.07316 -0.01957 -0.03823 2 R2 -0.00406 0.00419 -0.00092 -0.00453 3 R3 -0.00059 -0.00025 0.00138 0.00055 4 R4 -0.12935 0.33770 -0.00357 0.00633 5 R5 0.25432 -0.00797 0.00657 0.00995 6 R6 -0.00221 0.00029 -0.00504 0.01079 7 R7 -0.05889 0.07525 0.00339 0.01295 8 R8 0.26085 -0.00413 -0.00654 0.01457 9 R9 0.04898 -0.07577 -0.00010 0.01571 10 R10 -0.00164 0.00059 -0.00071 0.01870 11 R11 -0.00092 0.00188 0.00439 0.02129 12 R12 0.00080 -0.01196 -0.01751 0.02224 13 R13 -0.16197 0.41703 0.00386 0.02344 14 R14 0.20766 0.03775 -0.00557 0.02672 15 R15 0.07229 -0.11337 0.00758 0.03216 16 R16 -0.00218 0.00060 -0.00431 0.03843 17 R17 -0.01119 0.01972 -0.00832 0.04145 18 R18 -0.00659 0.00587 0.01773 0.04301 19 R19 -0.00062 0.00081 0.02187 0.04551 20 A1 -0.03761 0.04070 0.03639 0.04637 21 A2 -0.01971 0.01331 -0.00560 0.05189 22 A3 0.01647 0.00846 -0.00029 0.05725 23 A4 0.02109 0.03268 0.04341 0.06757 24 A5 -0.02018 0.01100 0.00067 0.07460 25 A6 0.19048 -0.14622 0.01944 0.10101 26 A7 0.17849 -0.17934 -0.00292 0.12215 27 A8 -0.01722 -0.01849 -0.00030 0.12410 28 A9 -0.02324 -0.00517 -0.00177 0.16075 29 A10 0.00784 -0.01102 -0.00133 0.28442 30 A11 -0.03249 0.03282 0.00215 0.32063 31 A12 0.02351 -0.02167 -0.00397 0.32171 32 A13 -0.17727 0.17596 -0.01813 0.34145 33 A14 -0.02638 0.03462 -0.00956 0.34575 34 A15 0.02101 -0.02536 -0.00376 0.35342 35 A16 0.00404 -0.00852 -0.00256 0.35474 36 A17 -0.01597 0.00615 0.00649 0.35665 37 A18 -0.01782 0.02038 -0.00022 0.36028 38 A19 0.03978 -0.01975 0.00190 0.36276 39 A20 0.03746 0.00863 0.00082 0.36367 40 A21 -0.01553 0.02326 0.00715 0.40115 41 A22 -0.05893 0.03494 0.01069 0.40876 42 A23 -0.07980 0.06163 -0.00520 0.47110 43 A24 0.16665 -0.16131 0.000001000.00000 44 A25 0.18161 -0.21381 0.000001000.00000 45 A26 -0.05266 0.01142 0.000001000.00000 46 A27 -0.00089 -0.01042 0.000001000.00000 47 A28 0.17255 -0.15920 0.000001000.00000 48 A29 -0.01800 0.02064 0.000001000.00000 49 A30 -0.00239 0.00953 0.000001000.00000 50 A31 0.00158 -0.00221 0.000001000.00000 51 A32 0.02561 -0.02189 0.000001000.00000 52 A33 0.18672 -0.14770 0.000001000.00000 53 A34 -0.01756 -0.00692 0.000001000.00000 54 A35 0.02378 0.01357 0.000001000.00000 55 A36 0.17288 -0.17938 0.000001000.00000 56 A37 -0.02056 0.00459 0.000001000.00000 57 A38 -0.03290 0.03034 0.000001000.00000 58 A39 -0.02972 0.03519 0.000001000.00000 59 A40 -0.01655 0.00635 0.000001000.00000 60 A41 -0.18637 0.20948 0.000001000.00000 61 A42 -0.17541 0.17885 0.000001000.00000 62 D1 -0.20755 0.15048 0.000001000.00000 63 D2 -0.22908 0.15227 0.000001000.00000 64 D3 -0.00890 -0.01468 0.000001000.00000 65 D4 -0.03042 -0.01288 0.000001000.00000 66 D5 0.01636 -0.00761 0.000001000.00000 67 D6 -0.00517 -0.00582 0.000001000.00000 68 D7 0.00801 -0.02968 0.000001000.00000 69 D8 -0.01351 -0.02789 0.000001000.00000 70 D9 0.12645 -0.07479 0.000001000.00000 71 D10 -0.06079 0.08126 0.000001000.00000 72 D11 -0.00418 -0.01236 0.000001000.00000 73 D12 -0.00372 0.02543 0.000001000.00000 74 D13 0.00474 0.02373 0.000001000.00000 75 D14 0.02995 0.00151 0.000001000.00000 76 D15 -0.00690 0.03654 0.000001000.00000 77 D16 0.00157 0.03484 0.000001000.00000 78 D17 0.02677 0.01262 0.000001000.00000 79 D18 0.02249 0.01567 0.000001000.00000 80 D19 0.03096 0.01397 0.000001000.00000 81 D20 0.05616 -0.00825 0.000001000.00000 82 D21 -0.00435 0.01673 0.000001000.00000 83 D22 0.01773 0.02052 0.000001000.00000 84 D23 0.01661 0.00196 0.000001000.00000 85 D24 0.00387 0.00765 0.000001000.00000 86 D25 0.02663 -0.00462 0.000001000.00000 87 D26 -0.01798 0.00977 0.000001000.00000 88 D27 0.00477 -0.00251 0.000001000.00000 89 D28 -0.01802 0.04439 0.000001000.00000 90 D29 0.01708 0.02033 0.000001000.00000 91 D30 0.01363 0.00748 0.000001000.00000 92 D31 0.02257 -0.01268 0.000001000.00000 93 D32 0.19150 -0.18467 0.000001000.00000 94 D33 -0.03399 0.02195 0.000001000.00000 95 D34 -0.04944 0.06470 0.000001000.00000 96 D35 0.00032 -0.00095 0.000001000.00000 97 D36 0.16924 -0.17294 0.000001000.00000 98 D37 -0.05625 0.03368 0.000001000.00000 99 D38 -0.07170 0.07643 0.000001000.00000 100 D39 0.04360 -0.04313 0.000001000.00000 101 D40 -0.01312 -0.01763 0.000001000.00000 102 D41 -0.01823 -0.00838 0.000001000.00000 103 D42 0.01346 -0.02628 0.000001000.00000 104 D43 -0.04326 -0.00078 0.000001000.00000 105 D44 -0.04837 0.00847 0.000001000.00000 106 D45 0.08794 -0.08208 0.000001000.00000 107 D46 0.03123 -0.05658 0.000001000.00000 108 D47 0.02612 -0.04733 0.000001000.00000 109 D48 0.00230 -0.01390 0.000001000.00000 110 D49 -0.01078 -0.00091 0.000001000.00000 111 D50 0.01252 -0.03193 0.000001000.00000 112 D51 -0.02319 0.01237 0.000001000.00000 113 D52 -0.24956 0.19104 0.000001000.00000 114 D53 -0.05004 0.01212 0.000001000.00000 115 D54 0.04389 -0.00114 0.000001000.00000 116 D55 0.03204 -0.02025 0.000001000.00000 117 D56 -0.18248 0.17753 0.000001000.00000 118 D57 0.01704 -0.00139 0.000001000.00000 119 D58 0.15626 -0.16816 0.000001000.00000 120 D59 0.14442 -0.18726 0.000001000.00000 121 D60 -0.07010 0.01051 0.000001000.00000 122 D61 0.12942 -0.16841 0.000001000.00000 123 D62 -0.01763 0.06440 0.000001000.00000 124 D63 0.09330 -0.09975 0.000001000.00000 125 D64 -0.00340 -0.01276 0.000001000.00000 126 D65 0.13273 -0.10779 0.000001000.00000 127 D66 -0.06157 0.07060 0.000001000.00000 RFO step: Lambda0=8.240999837D-03 Lambda=-5.11937352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02231034 RMS(Int)= 0.00037857 Iteration 2 RMS(Cart)= 0.00031305 RMS(Int)= 0.00021450 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65608 0.01187 0.00000 -0.00240 -0.00230 2.65378 R2 2.02498 -0.00253 0.00000 0.00015 0.00015 2.02512 R3 2.05403 -0.00034 0.00000 0.00030 0.00030 2.05433 R4 3.38914 0.01584 0.00000 0.05048 0.05058 3.43972 R5 3.34417 0.03019 0.00000 0.11132 0.11139 3.45556 R6 2.05729 -0.00102 0.00000 -0.00064 -0.00064 2.05665 R7 2.63596 -0.01400 0.00000 0.00574 0.00574 2.64170 R8 3.38517 0.02926 0.00000 0.12245 0.12244 3.50761 R9 2.64529 0.00547 0.00000 -0.01567 -0.01576 2.62953 R10 2.05899 -0.00092 0.00000 -0.00017 -0.00017 2.05883 R11 2.05305 0.00013 0.00000 0.00054 0.00054 2.05359 R12 2.06115 -0.00490 0.00000 -0.00748 -0.00748 2.05368 R13 3.87033 0.01681 0.00000 0.18752 0.18717 4.05751 R14 3.45365 0.03132 0.00000 0.08817 0.08853 3.54218 R15 2.68052 0.00468 0.00000 -0.01802 -0.01801 2.66251 R16 2.05272 -0.00121 0.00000 -0.00115 -0.00115 2.05157 R17 2.01563 -0.00679 0.00000 0.00386 0.00372 2.01935 R18 2.02057 -0.00395 0.00000 0.00070 0.00062 2.02120 R19 2.05739 -0.00092 0.00000 -0.00006 -0.00006 2.05733 A1 2.09170 -0.00112 0.00000 -0.00629 -0.00710 2.08461 A2 2.10306 -0.00046 0.00000 -0.00509 -0.00521 2.09784 A3 1.88879 0.00244 0.00000 0.01350 0.01363 1.90242 A4 1.65534 0.00432 0.00000 0.01454 0.01469 1.67002 A5 2.00198 -0.00170 0.00000 -0.00551 -0.00544 1.99654 A6 1.26537 0.00879 0.00000 0.04187 0.04187 1.30724 A7 1.86919 0.00337 0.00000 0.02784 0.02789 1.89709 A8 1.90344 -0.00330 0.00000 -0.01405 -0.01403 1.88941 A9 1.57792 -0.00035 0.00000 -0.00461 -0.00468 1.57324 A10 2.08717 -0.00021 0.00000 -0.00229 -0.00228 2.08489 A11 2.12201 -0.00184 0.00000 0.00192 0.00182 2.12383 A12 2.07248 0.00190 0.00000 -0.00025 -0.00022 2.07226 A13 1.26911 -0.00385 0.00000 -0.02596 -0.02602 1.24308 A14 2.14520 -0.00175 0.00000 0.00569 0.00541 2.15061 A15 2.06313 0.00194 0.00000 -0.00182 -0.00169 2.06144 A16 2.07287 -0.00034 0.00000 -0.00401 -0.00386 2.06901 A17 2.10434 -0.00001 0.00000 0.00591 0.00576 2.11010 A18 2.14927 -0.00122 0.00000 0.00322 0.00270 2.15198 A19 1.74768 0.00583 0.00000 -0.00764 -0.00758 1.74010 A20 1.50985 0.00852 0.00000 0.00891 0.00864 1.51849 A21 1.97704 -0.00269 0.00000 0.00576 0.00538 1.98242 A22 2.07032 -0.00957 0.00000 -0.00837 -0.00830 2.06202 A23 1.80958 -0.00765 0.00000 0.00037 0.00037 1.80995 A24 1.16601 0.01482 0.00000 -0.02660 -0.02671 1.13930 A25 1.70811 0.01007 0.00000 -0.05300 -0.05285 1.65526 A26 1.98330 -0.00869 0.00000 -0.02487 -0.02464 1.95866 A27 1.75649 0.00254 0.00000 -0.00772 -0.00760 1.74890 A28 1.09731 0.00868 0.00000 -0.03599 -0.03612 1.06119 A29 2.11667 0.00010 0.00000 0.00896 0.00823 2.12490 A30 2.09029 0.00001 0.00000 0.00467 0.00341 2.09370 A31 2.05999 -0.00040 0.00000 -0.00027 -0.00104 2.05895 A32 1.93776 -0.00004 0.00000 0.00454 0.00462 1.94238 A33 1.24485 0.00944 0.00000 0.03595 0.03595 1.28080 A34 1.87772 -0.00264 0.00000 -0.00775 -0.00769 1.87003 A35 1.70186 0.00154 0.00000 0.00795 0.00811 1.70997 A36 1.84647 0.00450 0.00000 0.02055 0.02059 1.86706 A37 1.55159 -0.00021 0.00000 0.00368 0.00358 1.55517 A38 2.09665 -0.00106 0.00000 -0.00835 -0.00875 2.08790 A39 2.08764 -0.00036 0.00000 0.00023 0.00011 2.08775 A40 2.01145 -0.00118 0.00000 -0.00594 -0.00599 2.00547 A41 1.49812 -0.00382 0.00000 0.06155 0.06139 1.55951 A42 1.28732 -0.00400 0.00000 -0.02143 -0.02150 1.26581 D1 2.79144 -0.00654 0.00000 -0.02524 -0.02513 2.76632 D2 -0.41023 -0.00963 0.00000 -0.03747 -0.03740 -0.44762 D3 0.10739 0.00206 0.00000 0.01832 0.01827 0.12567 D4 -3.09428 -0.00103 0.00000 0.00609 0.00600 -3.08827 D5 -2.09799 0.00481 0.00000 0.02961 0.02957 -2.06842 D6 0.98353 0.00172 0.00000 0.01738 0.01729 1.00082 D7 -1.52164 -0.00004 0.00000 0.01565 0.01570 -1.50594 D8 1.55988 -0.00313 0.00000 0.00342 0.00343 1.56331 D9 1.76916 0.00767 0.00000 0.03896 0.03879 1.80795 D10 -1.80476 -0.00016 0.00000 -0.00208 -0.00212 -1.80688 D11 -0.08370 0.00050 0.00000 0.00471 0.00454 -0.07916 D12 -0.77483 -0.00143 0.00000 -0.00526 -0.00557 -0.78040 D13 1.24903 -0.00009 0.00000 -0.00575 -0.00592 1.24311 D14 -3.08952 0.00123 0.00000 -0.00282 -0.00307 -3.09259 D15 1.25778 -0.00123 0.00000 -0.00571 -0.00566 1.25213 D16 -3.00154 0.00011 0.00000 -0.00619 -0.00601 -3.00755 D17 -1.05691 0.00143 0.00000 -0.00326 -0.00316 -1.06007 D18 -3.09200 -0.00018 0.00000 0.00172 0.00154 -3.09046 D19 -1.06813 0.00116 0.00000 0.00123 0.00119 -1.06695 D20 0.87650 0.00248 0.00000 0.00416 0.00404 0.88053 D21 -2.01175 -0.00099 0.00000 -0.01087 -0.01092 -2.02267 D22 0.13974 0.00064 0.00000 -0.00312 -0.00310 0.13664 D23 2.16555 -0.00074 0.00000 -0.00613 -0.00604 2.15951 D24 -0.04133 0.00146 0.00000 0.00660 0.00668 -0.03465 D25 -3.11444 0.00418 0.00000 0.00912 0.00923 -3.10520 D26 3.04068 -0.00168 0.00000 -0.00560 -0.00557 3.03510 D27 -0.03243 0.00105 0.00000 -0.00308 -0.00302 -0.03545 D28 -2.03148 -0.00036 0.00000 -0.00512 -0.00507 -2.03655 D29 0.13787 0.00072 0.00000 -0.00360 -0.00357 0.13430 D30 2.16195 -0.00005 0.00000 -0.00630 -0.00617 2.15578 D31 -3.11766 0.00226 0.00000 0.01379 0.01391 -3.10375 D32 0.38970 0.01595 0.00000 -0.03745 -0.03749 0.35221 D33 -0.81167 -0.00552 0.00000 -0.00063 -0.00045 -0.81212 D34 -1.30536 -0.00160 0.00000 0.02000 0.02003 -1.28532 D35 -0.04492 -0.00040 0.00000 0.01134 0.01143 -0.03349 D36 -2.82074 0.01330 0.00000 -0.03990 -0.03997 -2.86071 D37 2.26107 -0.00818 0.00000 -0.00307 -0.00293 2.25814 D38 1.76739 -0.00425 0.00000 0.01755 0.01756 1.78494 D39 0.82083 0.00282 0.00000 -0.00415 -0.00409 0.81675 D40 3.11088 -0.00065 0.00000 -0.01434 -0.01433 3.09655 D41 -1.14482 -0.00269 0.00000 -0.00942 -0.00951 -1.15433 D42 -3.13544 0.00090 0.00000 -0.00943 -0.00930 3.13845 D43 -0.84539 -0.00258 0.00000 -0.01962 -0.01954 -0.86494 D44 1.18210 -0.00462 0.00000 -0.01470 -0.01473 1.16737 D45 -1.30581 0.00727 0.00000 -0.01214 -0.01212 -1.31793 D46 0.98424 0.00380 0.00000 -0.02233 -0.02236 0.96187 D47 3.01173 0.00176 0.00000 -0.01741 -0.01755 2.99418 D48 2.02618 0.00070 0.00000 -0.01041 -0.01055 2.01563 D49 -2.15154 0.00223 0.00000 -0.00208 -0.00241 -2.15396 D50 -0.12046 0.00070 0.00000 -0.01387 -0.01384 -0.13430 D51 -0.06047 0.00070 0.00000 0.00563 0.00565 -0.05483 D52 -1.45683 -0.01021 0.00000 -0.03717 -0.03698 -1.49381 D53 2.14234 -0.00350 0.00000 -0.00098 -0.00090 2.14144 D54 -2.15674 0.00524 0.00000 0.03291 0.03291 -2.12383 D55 -1.57739 0.00045 0.00000 0.01741 0.01750 -1.55989 D56 2.73009 -0.00568 0.00000 -0.00988 -0.00972 2.72037 D57 0.04607 0.00103 0.00000 0.02631 0.02636 0.07244 D58 1.18129 0.00701 0.00000 -0.04700 -0.04729 1.13400 D59 1.76064 0.00223 0.00000 -0.06250 -0.06271 1.69794 D60 -0.21506 -0.00390 0.00000 -0.08979 -0.08993 -0.30499 D61 -2.89908 0.00281 0.00000 -0.05361 -0.05384 -2.95292 D62 -1.79867 0.00652 0.00000 0.04896 0.04896 -1.74971 D63 1.53305 0.00819 0.00000 -0.02939 -0.02927 1.50378 D64 -0.08286 0.00042 0.00000 0.00507 0.00489 -0.07797 D65 1.81493 0.00502 0.00000 0.02550 0.02530 1.84024 D66 -1.76522 -0.00121 0.00000 -0.00759 -0.00757 -1.77279 Item Value Threshold Converged? Maximum Force 0.031319 0.000450 NO RMS Force 0.006966 0.000300 NO Maximum Displacement 0.095376 0.001800 NO RMS Displacement 0.022363 0.001200 NO Predicted change in Energy=-1.309351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158248 -0.450943 1.346460 2 6 0 -0.180830 0.733195 0.591861 3 1 0 -0.567409 -1.349258 0.929267 4 1 0 -0.184136 -0.407882 2.432403 5 1 0 -0.105458 1.692881 1.099591 6 6 0 -0.212139 0.712902 -0.805571 7 6 0 -0.182995 -0.461207 -1.551800 8 1 0 -0.193556 1.665825 -1.333368 9 1 0 -0.173792 -0.431962 -2.638080 10 1 0 -0.449004 -1.433314 -1.145240 11 6 0 1.417938 -1.485310 -0.552584 12 6 0 1.284650 -1.442998 0.849398 13 1 0 1.416331 -2.423716 -1.098495 14 1 0 1.630543 -0.589924 -1.095699 15 1 0 1.663520 -0.602377 1.391428 16 1 0 1.244914 -2.372742 1.414422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404320 0.000000 3 H 1.071649 2.144737 0.000000 4 H 1.087105 2.165563 1.814526 0.000000 5 H 2.158637 1.088332 3.081723 2.489133 0.000000 6 C 2.447177 1.397930 2.718158 3.426575 2.145083 7 C 2.898384 2.453953 2.663100 3.984561 3.417014 8 H 3.415177 2.139268 3.788140 4.298997 2.434704 9 H 3.984615 3.433680 3.704366 5.070550 4.299978 10 H 2.694098 2.789839 2.079583 3.731113 3.863986 11 C 2.675939 2.964386 2.481128 3.554946 3.892469 12 C 1.820220 2.636243 1.856149 2.394724 3.439293 13 H 3.514106 3.921010 3.033398 4.369476 4.908543 14 H 3.030384 2.807059 3.083516 3.971612 3.611675 15 H 1.828604 2.413439 2.397596 2.129622 2.912501 16 H 2.380503 3.515139 2.137150 2.634226 4.295569 6 7 8 9 10 6 C 0.000000 7 C 1.391488 0.000000 8 H 1.089485 2.138244 0.000000 9 H 2.161081 1.086712 2.470500 0.000000 10 H 2.185801 1.086758 3.115334 1.818521 0.000000 11 C 2.748325 2.147139 3.624388 2.827090 1.959443 12 C 3.102774 2.980545 4.076069 3.913023 2.642770 13 H 3.546279 2.571920 4.401278 2.977566 2.112476 14 H 2.275303 1.874438 2.910709 2.378974 2.244611 15 H 3.174092 3.477375 4.002247 4.431894 3.404100 16 H 4.070942 3.806753 5.092109 4.711913 3.209946 11 12 13 14 15 11 C 0.000000 12 C 1.408940 0.000000 13 H 1.085646 2.184819 0.000000 14 H 1.068593 2.151924 1.846263 0.000000 15 H 2.149201 1.069571 3.094849 2.487376 0.000000 16 H 2.164853 1.088694 2.519272 3.102879 1.819327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655210 1.216808 0.454936 2 6 0 -0.586496 1.290433 -0.196875 3 1 0 0.776600 0.547310 1.282866 4 1 0 1.313498 2.081669 0.476646 5 1 0 -0.833897 2.176390 -0.778545 6 6 0 -1.483921 0.218614 -0.190358 7 6 0 -1.208635 -1.002494 0.417388 8 1 0 -2.416185 0.326271 -0.743775 9 1 0 -1.920061 -1.822576 0.369638 10 1 0 -0.449786 -1.129308 1.184923 11 6 0 0.776262 -1.338823 -0.329120 12 6 0 1.591028 -0.195493 -0.210533 13 1 0 1.017851 -2.267586 0.178482 14 1 0 -0.045011 -1.340282 -1.012786 15 1 0 1.572975 0.548631 -0.978605 16 1 0 2.523330 -0.254790 0.348532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6981751 3.9493757 2.4343860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4971026429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998800 0.002998 0.006179 -0.048490 Ang= 5.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.478379075 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 7.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 5.85D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.81D-02 5.44D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-04 1.27D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.87D-08 3.94D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.72D-11 8.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 66.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.019701716 -0.012282992 -0.007026579 2 6 -0.013304668 0.009925669 -0.011225722 3 1 -0.039010957 0.004438264 0.005595680 4 1 0.001732450 -0.000170061 -0.000209392 5 1 0.000906900 -0.001065400 0.000324759 6 6 -0.012634150 0.006382040 0.009347810 7 6 -0.023050606 -0.009663297 0.007315409 8 1 0.002665999 -0.001019726 -0.000411323 9 1 0.008617100 -0.001083239 -0.000043419 10 1 -0.022912660 0.008587989 -0.003371392 11 6 0.020360077 0.002433280 -0.008220892 12 6 0.018238315 0.012062814 0.006513545 13 1 0.002768317 0.000138915 0.001285702 14 1 0.035864099 -0.007596552 0.001235906 15 1 0.041516245 -0.011109159 0.000200867 16 1 -0.002054744 0.000021456 -0.001310960 ------------------------------------------------------------------- Cartesian Forces: Max 0.041516245 RMS 0.013263497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027108738 RMS 0.005797745 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03581 -0.00245 0.00095 0.00662 0.01009 Eigenvalues --- 0.01097 0.01328 0.01462 0.01657 0.01781 Eigenvalues --- 0.02047 0.02153 0.02314 0.02714 0.03145 Eigenvalues --- 0.03835 0.04061 0.04082 0.04380 0.04431 Eigenvalues --- 0.05112 0.05528 0.06084 0.07193 0.09694 Eigenvalues --- 0.12221 0.12467 0.15858 0.28749 0.32519 Eigenvalues --- 0.32563 0.34307 0.35366 0.35441 0.35571 Eigenvalues --- 0.35726 0.36013 0.36334 0.36538 0.40409 Eigenvalues --- 0.41901 0.476881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D52 A25 A41 1 0.39401 0.37856 0.20044 -0.19633 0.19317 A7 A42 A36 A13 D56 1 -0.19235 0.18984 -0.18898 0.18826 0.18452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05215 -0.08105 -0.01307 -0.03581 2 R2 -0.00271 0.00233 0.00170 -0.00245 3 R3 -0.00056 -0.00069 0.00229 0.00095 4 R4 -0.11092 0.37856 -0.00321 0.00662 5 R5 0.28389 0.01168 0.00552 0.01009 6 R6 -0.00244 0.00059 0.00510 0.01097 7 R7 -0.05574 0.07846 0.00409 0.01328 8 R8 0.29303 0.01189 0.00756 0.01462 9 R9 0.04324 -0.07162 -0.00022 0.01657 10 R10 -0.00174 0.00055 -0.00302 0.01781 11 R11 -0.00080 0.00177 0.01039 0.02047 12 R12 -0.00172 -0.00796 -0.01194 0.02153 13 R13 -0.09852 0.39401 -0.00648 0.02314 14 R14 0.23146 0.05048 -0.00527 0.02714 15 R15 0.06515 -0.11058 0.00372 0.03145 16 R16 -0.00257 0.00200 -0.00184 0.03835 17 R17 -0.01257 0.01990 0.01755 0.04061 18 R18 -0.00557 0.00423 -0.02315 0.04082 19 R19 -0.00072 0.00097 0.02835 0.04380 20 A1 -0.04532 0.04585 0.01084 0.04431 21 A2 -0.02225 0.01782 0.00096 0.05112 22 A3 0.02144 0.00201 -0.00194 0.05528 23 A4 0.02799 0.02735 0.03485 0.06084 24 A5 -0.02217 0.01621 -0.00011 0.07193 25 A6 0.20132 -0.15811 0.01541 0.09694 26 A7 0.18267 -0.19235 -0.00273 0.12221 27 A8 -0.02179 -0.01920 -0.00019 0.12467 28 A9 -0.02460 -0.00449 -0.00112 0.15858 29 A10 0.00705 -0.00978 -0.00071 0.28749 30 A11 -0.03157 0.03324 0.00158 0.32519 31 A12 0.02295 -0.02321 -0.00085 0.32563 32 A13 -0.18080 0.18826 -0.01499 0.34307 33 A14 -0.02355 0.03267 -0.00119 0.35366 34 A15 0.01970 -0.02586 -0.00535 0.35441 35 A16 0.00249 -0.00592 0.00096 0.35571 36 A17 -0.01398 0.00158 0.00613 0.35726 37 A18 -0.01126 0.01426 0.00096 0.36013 38 A19 0.03724 -0.01514 -0.00111 0.36334 39 A20 0.03950 0.01039 0.00184 0.36538 40 A21 -0.01194 0.02020 0.00669 0.40409 41 A22 -0.06011 0.03806 0.00412 0.41901 42 A23 -0.08005 0.06467 -0.00271 0.47688 43 A24 0.15247 -0.14557 0.000001000.00000 44 A25 0.16254 -0.19633 0.000001000.00000 45 A26 -0.05861 0.01518 0.000001000.00000 46 A27 -0.00409 -0.00754 0.000001000.00000 47 A28 0.15702 -0.14436 0.000001000.00000 48 A29 -0.01582 0.01569 0.000001000.00000 49 A30 0.00252 0.00224 0.000001000.00000 50 A31 0.00499 -0.00368 0.000001000.00000 51 A32 0.02750 -0.02613 0.000001000.00000 52 A33 0.19576 -0.15722 0.000001000.00000 53 A34 -0.02015 -0.00654 0.000001000.00000 54 A35 0.02917 0.00813 0.000001000.00000 55 A36 0.17459 -0.18898 0.000001000.00000 56 A37 -0.01952 0.00662 0.000001000.00000 57 A38 -0.03931 0.03671 0.000001000.00000 58 A39 -0.03028 0.03759 0.000001000.00000 59 A40 -0.01942 0.00933 0.000001000.00000 60 A41 -0.16630 0.19317 0.000001000.00000 61 A42 -0.17783 0.18984 0.000001000.00000 62 D1 -0.21335 0.16206 0.000001000.00000 63 D2 -0.23801 0.16507 0.000001000.00000 64 D3 -0.00609 -0.02147 0.000001000.00000 65 D4 -0.03075 -0.01846 0.000001000.00000 66 D5 0.02317 -0.01094 0.000001000.00000 67 D6 -0.00149 -0.00793 0.000001000.00000 68 D7 0.00909 -0.03476 0.000001000.00000 69 D8 -0.01557 -0.03175 0.000001000.00000 70 D9 0.13496 -0.08564 0.000001000.00000 71 D10 -0.06036 0.08755 0.000001000.00000 72 D11 -0.00477 -0.00962 0.000001000.00000 73 D12 -0.00593 0.02447 0.000001000.00000 74 D13 0.00402 0.02262 0.000001000.00000 75 D14 0.02918 0.00026 0.000001000.00000 76 D15 -0.00660 0.03348 0.000001000.00000 77 D16 0.00334 0.03163 0.000001000.00000 78 D17 0.02850 0.00927 0.000001000.00000 79 D18 0.02347 0.01445 0.000001000.00000 80 D19 0.03341 0.01260 0.000001000.00000 81 D20 0.05857 -0.00976 0.000001000.00000 82 D21 -0.00665 0.02003 0.000001000.00000 83 D22 0.01938 0.01744 0.000001000.00000 84 D23 0.01691 0.00094 0.000001000.00000 85 D24 0.00715 0.00327 0.000001000.00000 86 D25 0.02987 -0.01135 0.000001000.00000 87 D26 -0.01795 0.00678 0.000001000.00000 88 D27 0.00477 -0.00785 0.000001000.00000 89 D28 -0.01753 0.04450 0.000001000.00000 90 D29 0.01844 0.01756 0.000001000.00000 91 D30 0.01427 0.00495 0.000001000.00000 92 D31 0.02752 -0.02343 0.000001000.00000 93 D32 0.17684 -0.16958 0.000001000.00000 94 D33 -0.03116 0.01624 0.000001000.00000 95 D34 -0.04360 0.05863 0.000001000.00000 96 D35 0.00536 -0.00950 0.000001000.00000 97 D36 0.15468 -0.15565 0.000001000.00000 98 D37 -0.05332 0.03017 0.000001000.00000 99 D38 -0.06576 0.07256 0.000001000.00000 100 D39 0.03786 -0.04028 0.000001000.00000 101 D40 -0.01887 -0.01729 0.000001000.00000 102 D41 -0.02303 -0.00639 0.000001000.00000 103 D42 0.00811 -0.02374 0.000001000.00000 104 D43 -0.04862 -0.00074 0.000001000.00000 105 D44 -0.05278 0.01015 0.000001000.00000 106 D45 0.08012 -0.07558 0.000001000.00000 107 D46 0.02339 -0.05259 0.000001000.00000 108 D47 0.01923 -0.04169 0.000001000.00000 109 D48 -0.00368 -0.01021 0.000001000.00000 110 D49 -0.01499 -0.00039 0.000001000.00000 111 D50 0.00615 -0.02663 0.000001000.00000 112 D51 -0.01865 0.01083 0.000001000.00000 113 D52 -0.25415 0.20044 0.000001000.00000 114 D53 -0.04793 0.00913 0.000001000.00000 115 D54 0.05417 -0.00509 0.000001000.00000 116 D55 0.03605 -0.02579 0.000001000.00000 117 D56 -0.18134 0.18452 0.000001000.00000 118 D57 0.02489 -0.00679 0.000001000.00000 119 D58 0.13926 -0.15109 0.000001000.00000 120 D59 0.12114 -0.17179 0.000001000.00000 121 D60 -0.09624 0.03852 0.000001000.00000 122 D61 0.10999 -0.15279 0.000001000.00000 123 D62 -0.00204 0.05212 0.000001000.00000 124 D63 0.08125 -0.08969 0.000001000.00000 125 D64 -0.00371 -0.01031 0.000001000.00000 126 D65 0.13728 -0.11572 0.000001000.00000 127 D66 -0.06227 0.07420 0.000001000.00000 RFO step: Lambda0=4.264328904D-03 Lambda=-4.31144523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02283704 RMS(Int)= 0.00049225 Iteration 2 RMS(Cart)= 0.00042338 RMS(Int)= 0.00027447 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00027447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 0.00817 0.00000 -0.01768 -0.01776 2.63602 R2 2.02512 -0.00153 0.00000 0.00076 0.00074 2.02587 R3 2.05433 -0.00025 0.00000 -0.00055 -0.00055 2.05378 R4 3.43972 0.01388 0.00000 0.16885 0.16864 3.60835 R5 3.45556 0.02584 0.00000 0.09580 0.09606 3.55162 R6 2.05665 -0.00073 0.00000 -0.00008 -0.00008 2.05658 R7 2.64170 -0.01009 0.00000 0.00703 0.00700 2.64871 R8 3.50761 0.02497 0.00000 0.07972 0.07971 3.58732 R9 2.62953 0.00407 0.00000 -0.00765 -0.00760 2.62193 R10 2.05883 -0.00065 0.00000 -0.00033 -0.00033 2.05849 R11 2.05359 0.00008 0.00000 0.00058 0.00058 2.05417 R12 2.05368 -0.00334 0.00000 -0.00361 -0.00361 2.05007 R13 4.05751 0.01515 0.00000 0.04182 0.04179 4.09929 R14 3.54218 0.02711 0.00000 0.13454 0.13463 3.67680 R15 2.66251 0.00398 0.00000 -0.02001 -0.01999 2.64252 R16 2.05157 -0.00077 0.00000 -0.00006 -0.00006 2.05151 R17 2.01935 -0.00497 0.00000 -0.00164 -0.00145 2.01790 R18 2.02120 -0.00262 0.00000 0.00053 0.00026 2.02146 R19 2.05733 -0.00063 0.00000 -0.00114 -0.00114 2.05619 A1 2.08461 -0.00114 0.00000 0.01164 0.01112 2.09572 A2 2.09784 -0.00038 0.00000 0.01123 0.01088 2.10873 A3 1.90242 0.00195 0.00000 -0.00877 -0.00853 1.89388 A4 1.67002 0.00347 0.00000 0.00976 0.00948 1.67950 A5 1.99654 -0.00132 0.00000 0.00319 0.00239 1.99892 A6 1.30724 0.00727 0.00000 -0.03166 -0.03179 1.27545 A7 1.89709 0.00292 0.00000 -0.05606 -0.05576 1.84133 A8 1.88941 -0.00288 0.00000 -0.01501 -0.01492 1.87449 A9 1.57324 -0.00058 0.00000 -0.00835 -0.00840 1.56484 A10 2.08489 -0.00028 0.00000 -0.00229 -0.00219 2.08269 A11 2.12383 -0.00133 0.00000 0.00192 0.00167 2.12550 A12 2.07226 0.00144 0.00000 -0.00048 -0.00040 2.07186 A13 1.24308 -0.00330 0.00000 0.05241 0.05229 1.29537 A14 2.15061 -0.00150 0.00000 -0.00221 -0.00234 2.14827 A15 2.06144 0.00146 0.00000 0.00000 0.00001 2.06145 A16 2.06901 -0.00011 0.00000 0.00126 0.00127 2.07028 A17 2.11010 0.00011 0.00000 -0.00010 -0.00021 2.10989 A18 2.15198 -0.00080 0.00000 -0.00890 -0.01034 2.14164 A19 1.74010 0.00437 0.00000 0.01643 0.01674 1.75684 A20 1.51849 0.00650 0.00000 0.02057 0.02086 1.53934 A21 1.98242 -0.00192 0.00000 -0.00277 -0.00217 1.98025 A22 2.06202 -0.00765 0.00000 -0.02957 -0.02979 2.03223 A23 1.80995 -0.00642 0.00000 -0.02825 -0.02823 1.78172 A24 1.13930 0.01184 0.00000 0.05097 0.05145 1.19075 A25 1.65526 0.00836 0.00000 0.04522 0.04529 1.70055 A26 1.95866 -0.00690 0.00000 -0.00499 -0.00532 1.95334 A27 1.74890 0.00161 0.00000 -0.00449 -0.00424 1.74466 A28 1.06119 0.00694 0.00000 0.04868 0.04875 1.10995 A29 2.12490 0.00002 0.00000 -0.00109 -0.00123 2.12367 A30 2.09370 0.00010 0.00000 0.00395 0.00377 2.09748 A31 2.05895 -0.00021 0.00000 -0.00708 -0.00754 2.05141 A32 1.94238 0.00003 0.00000 -0.01055 -0.01031 1.93207 A33 1.28080 0.00785 0.00000 -0.02293 -0.02305 1.25776 A34 1.87003 -0.00240 0.00000 -0.02175 -0.02171 1.84831 A35 1.70997 0.00130 0.00000 0.00598 0.00588 1.71585 A36 1.86706 0.00388 0.00000 -0.04487 -0.04480 1.82226 A37 1.55517 -0.00051 0.00000 -0.01787 -0.01780 1.53737 A38 2.08790 -0.00097 0.00000 0.01244 0.01206 2.09995 A39 2.08775 -0.00031 0.00000 0.01121 0.01070 2.09845 A40 2.00547 -0.00097 0.00000 0.00299 0.00212 2.00759 A41 1.55951 -0.00337 0.00000 -0.04203 -0.04175 1.51776 A42 1.26581 -0.00350 0.00000 0.04614 0.04580 1.31161 D1 2.76632 -0.00509 0.00000 0.04249 0.04268 2.80900 D2 -0.44762 -0.00783 0.00000 0.02876 0.02891 -0.41872 D3 0.12567 0.00165 0.00000 -0.01677 -0.01693 0.10874 D4 -3.08827 -0.00109 0.00000 -0.03051 -0.03070 -3.11898 D5 -2.06842 0.00420 0.00000 0.00370 0.00352 -2.06490 D6 1.00082 0.00147 0.00000 -0.01003 -0.01025 0.99057 D7 -1.50594 0.00033 0.00000 -0.01431 -0.01428 -1.52022 D8 1.56331 -0.00240 0.00000 -0.02805 -0.02806 1.53525 D9 1.80795 0.00616 0.00000 -0.02810 -0.02833 1.77961 D10 -1.80688 0.00005 0.00000 0.02992 0.02988 -1.77700 D11 -0.07916 0.00032 0.00000 -0.00729 -0.00699 -0.08615 D12 -0.78040 -0.00137 0.00000 0.00560 0.00569 -0.77472 D13 1.24311 -0.00016 0.00000 0.01397 0.01403 1.25714 D14 -3.09259 0.00096 0.00000 0.01658 0.01649 -3.07610 D15 1.25213 -0.00102 0.00000 0.01122 0.01133 1.26346 D16 -3.00755 0.00019 0.00000 0.01958 0.01968 -2.98787 D17 -1.06007 0.00131 0.00000 0.02220 0.02214 -1.03793 D18 -3.09046 -0.00015 0.00000 0.00915 0.00918 -3.08128 D19 -1.06695 0.00106 0.00000 0.01751 0.01753 -1.04942 D20 0.88053 0.00218 0.00000 0.02013 0.01998 0.90052 D21 -2.02267 -0.00078 0.00000 0.01800 0.01802 -2.00465 D22 0.13664 0.00060 0.00000 0.01618 0.01597 0.15261 D23 2.15951 -0.00054 0.00000 0.00708 0.00750 2.16701 D24 -0.03465 0.00132 0.00000 0.00339 0.00337 -0.03128 D25 -3.10520 0.00362 0.00000 0.01925 0.01924 -3.08596 D26 3.03510 -0.00146 0.00000 -0.01033 -0.01039 3.02471 D27 -0.03545 0.00084 0.00000 0.00553 0.00548 -0.02998 D28 -2.03655 -0.00033 0.00000 0.01721 0.01720 -2.01935 D29 0.13430 0.00067 0.00000 0.01684 0.01668 0.15098 D30 2.15578 -0.00002 0.00000 0.00822 0.00875 2.16453 D31 -3.10375 0.00197 0.00000 0.00129 0.00130 -3.10245 D32 0.35221 0.01266 0.00000 0.04832 0.04820 0.40041 D33 -0.81212 -0.00443 0.00000 -0.02427 -0.02436 -0.83648 D34 -1.28532 -0.00160 0.00000 -0.01933 -0.01911 -1.30443 D35 -0.03349 -0.00028 0.00000 -0.01469 -0.01469 -0.04818 D36 -2.86071 0.01041 0.00000 0.03235 0.03220 -2.82851 D37 2.25814 -0.00668 0.00000 -0.04024 -0.04036 2.21779 D38 1.78494 -0.00385 0.00000 -0.03531 -0.03511 1.74983 D39 0.81675 0.00216 0.00000 0.01000 0.01034 0.82709 D40 3.09655 -0.00075 0.00000 0.00262 0.00285 3.09940 D41 -1.15433 -0.00238 0.00000 -0.00685 -0.00654 -1.16087 D42 3.13845 0.00060 0.00000 0.00283 0.00308 3.14153 D43 -0.86494 -0.00232 0.00000 -0.00455 -0.00440 -0.86934 D44 1.16737 -0.00395 0.00000 -0.01402 -0.01379 1.15357 D45 -1.31793 0.00601 0.00000 0.03154 0.03101 -1.28692 D46 0.96187 0.00310 0.00000 0.02416 0.02352 0.98540 D47 2.99418 0.00146 0.00000 0.01469 0.01413 3.00831 D48 2.01563 0.00007 0.00000 0.00179 0.00212 2.01775 D49 -2.15396 0.00127 0.00000 0.00447 0.00443 -2.14952 D50 -0.13430 0.00050 0.00000 0.00967 0.00952 -0.12477 D51 -0.05483 0.00059 0.00000 -0.00436 -0.00448 -0.05930 D52 -1.49381 -0.00849 0.00000 0.02456 0.02480 -1.46901 D53 2.14144 -0.00314 0.00000 -0.03639 -0.03654 2.10490 D54 -2.12383 0.00467 0.00000 0.00753 0.00740 -2.11644 D55 -1.55989 0.00084 0.00000 -0.00914 -0.00919 -1.56908 D56 2.72037 -0.00441 0.00000 0.03645 0.03668 2.75704 D57 0.07244 0.00094 0.00000 -0.02450 -0.02467 0.04776 D58 1.13400 0.00560 0.00000 0.05129 0.05119 1.18519 D59 1.69794 0.00176 0.00000 0.03462 0.03461 1.73254 D60 -0.30499 -0.00348 0.00000 0.08020 0.08047 -0.22451 D61 -2.95292 0.00187 0.00000 0.01925 0.01913 -2.93379 D62 -1.74971 0.00527 0.00000 -0.01555 -0.01571 -1.76542 D63 1.50378 0.00614 0.00000 0.02620 0.02594 1.52972 D64 -0.07797 0.00026 0.00000 -0.00786 -0.00755 -0.08552 D65 1.84024 0.00417 0.00000 -0.02578 -0.02594 1.81430 D66 -1.77279 -0.00076 0.00000 0.03450 0.03453 -1.73826 Item Value Threshold Converged? Maximum Force 0.027109 0.000450 NO RMS Force 0.005798 0.000300 NO Maximum Displacement 0.126890 0.001800 NO RMS Displacement 0.022950 0.001200 NO Predicted change in Energy=-1.234386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192820 -0.426591 1.354291 2 6 0 -0.209832 0.744322 0.596343 3 1 0 -0.568923 -1.340713 0.939317 4 1 0 -0.201081 -0.387059 2.440355 5 1 0 -0.128596 1.706061 1.099176 6 6 0 -0.226564 0.716481 -0.804916 7 6 0 -0.191181 -0.459973 -1.539603 8 1 0 -0.185942 1.665743 -1.337688 9 1 0 -0.169241 -0.438866 -2.626196 10 1 0 -0.505820 -1.415026 -1.132450 11 6 0 1.444299 -1.495450 -0.560497 12 6 0 1.322316 -1.464766 0.832194 13 1 0 1.432847 -2.429689 -1.113328 14 1 0 1.697691 -0.607524 -1.096812 15 1 0 1.676222 -0.621298 1.386803 16 1 0 1.256955 -2.392484 1.397003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394924 0.000000 3 H 1.072043 2.143350 0.000000 4 H 1.086814 2.163442 1.816006 0.000000 5 H 2.148816 1.088293 3.082576 2.487000 0.000000 6 C 2.443344 1.401636 2.718751 3.427862 2.148123 7 C 2.894087 2.452130 2.657712 3.980638 3.414495 8 H 3.409495 2.142443 3.790805 4.299748 2.437872 9 H 3.980576 3.433124 3.699454 5.066916 4.298926 10 H 2.694227 2.781928 2.074060 3.730217 3.855339 11 C 2.736610 3.015130 2.515243 3.597349 3.934232 12 C 1.909458 2.698736 1.898328 2.463407 3.497223 13 H 3.569921 3.961782 3.066969 4.412564 4.943451 14 H 3.100754 2.886677 3.133835 4.020633 3.675644 15 H 1.879437 2.459054 2.399682 2.165435 2.959172 16 H 2.443032 3.554163 2.156276 2.690015 4.336648 6 7 8 9 10 6 C 0.000000 7 C 1.387466 0.000000 8 H 1.089308 2.135290 0.000000 9 H 2.157586 1.087020 2.467775 0.000000 10 H 2.174531 1.084849 3.104123 1.815888 0.000000 11 C 2.782834 2.169252 3.640721 2.826127 2.033854 12 C 3.136399 2.987591 4.096744 3.903547 2.684098 13 H 3.570315 2.588234 4.409464 2.969652 2.188227 14 H 2.353922 1.945680 2.962066 2.419276 2.347081 15 H 3.195916 3.475208 4.015104 4.420766 3.426068 16 H 4.088391 3.802018 5.101929 4.694335 3.234336 11 12 13 14 15 11 C 0.000000 12 C 1.398360 0.000000 13 H 1.085613 2.174477 0.000000 14 H 1.067827 2.144023 1.841386 0.000000 15 H 2.147069 1.069709 3.095184 2.483745 0.000000 16 H 2.161382 1.088090 2.516760 3.098296 1.820161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461461 1.323476 0.455954 2 6 0 -0.761751 1.218117 -0.206214 3 1 0 0.685827 0.671668 1.276979 4 1 0 1.014605 2.258993 0.458332 5 1 0 -1.114703 2.052015 -0.809886 6 6 0 -1.504681 0.029590 -0.199848 7 6 0 -1.071910 -1.130825 0.425619 8 1 0 -2.425983 -0.002949 -0.780138 9 1 0 -1.660502 -2.043439 0.377597 10 1 0 -0.347135 -1.126320 1.232823 11 6 0 0.962062 -1.253092 -0.318465 12 6 0 1.631132 -0.029781 -0.212323 13 1 0 1.303008 -2.137201 0.211312 14 1 0 0.184346 -1.378756 -1.039311 15 1 0 1.519835 0.714333 -0.972707 16 1 0 2.542822 0.046740 0.376665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160316 3.8766344 2.3935170 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0087235874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997940 0.006191 0.003616 -0.063758 Ang= 7.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490793038 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+02 7.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D+01 6.07D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.98D-02 5.78D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.57D-08 4.11D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.89D-11 7.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.50D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 66.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.019298373 -0.007403955 -0.004205930 2 6 -0.011561604 0.007043600 -0.007312155 3 1 -0.032291065 0.003239622 0.004425838 4 1 0.001948258 0.000173194 -0.000127784 5 1 0.001140796 -0.000753231 0.000189514 6 6 -0.010260218 0.004874779 0.005547138 7 6 -0.021829656 -0.007783518 0.005853914 8 1 0.002902883 -0.000778953 -0.000281053 9 1 0.007272917 -0.000480757 0.000080548 10 1 -0.017668285 0.006758636 -0.002704578 11 6 0.016772633 0.002400687 -0.005493024 12 6 0.018739987 0.007432457 0.003033488 13 1 0.001252778 0.000005642 0.000973039 14 1 0.030780518 -0.005940822 0.000640326 15 1 0.034646584 -0.008700197 0.000547149 16 1 -0.002548154 -0.000087182 -0.001166431 ------------------------------------------------------------------- Cartesian Forces: Max 0.034646584 RMS 0.011107070 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022960224 RMS 0.004801230 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03621 -0.00200 0.00092 0.00665 0.01087 Eigenvalues --- 0.01173 0.01363 0.01475 0.01574 0.01726 Eigenvalues --- 0.01983 0.02053 0.02239 0.02617 0.03044 Eigenvalues --- 0.03546 0.03828 0.04073 0.04282 0.04500 Eigenvalues --- 0.04784 0.05275 0.05635 0.06903 0.09258 Eigenvalues --- 0.12232 0.12501 0.15804 0.29440 0.32980 Eigenvalues --- 0.33130 0.34643 0.35442 0.35578 0.35843 Eigenvalues --- 0.35887 0.36142 0.36370 0.36593 0.41892 Eigenvalues --- 0.42909 0.484001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D52 A7 A13 1 0.39806 0.39340 0.20200 -0.19410 0.19094 A25 A42 A41 A36 D56 1 -0.19071 0.18933 0.18927 -0.18863 0.18359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04533 -0.07924 -0.00750 -0.03621 2 R2 -0.00589 0.00529 0.00180 -0.00200 3 R3 -0.00080 0.00013 0.00214 0.00092 4 R4 -0.05430 0.39340 -0.00268 0.00665 5 R5 0.30639 0.03222 0.00548 0.01087 6 R6 -0.00248 0.00078 -0.00521 0.01173 7 R7 -0.05280 0.08144 0.00345 0.01363 8 R8 0.31094 0.02589 0.00902 0.01475 9 R9 0.03958 -0.07081 -0.00287 0.01574 10 R10 -0.00189 0.00060 -0.00382 0.01726 11 R11 -0.00068 0.00136 -0.01462 0.01983 12 R12 -0.00287 -0.00781 -0.00063 0.02053 13 R13 -0.08654 0.39806 -0.00957 0.02239 14 R14 0.26613 0.05543 0.00026 0.02617 15 R15 0.05837 -0.10640 0.00323 0.03044 16 R16 -0.00259 0.00233 0.02876 0.03546 17 R17 -0.01099 0.01734 -0.00432 0.03828 18 R18 -0.00789 0.00713 -0.00987 0.04073 19 R19 -0.00114 0.00186 -0.01226 0.04282 20 A1 -0.03523 0.04013 0.01265 0.04500 21 A2 -0.01803 0.01359 0.00234 0.04784 22 A3 0.01878 0.00086 -0.00349 0.05275 23 A4 0.03004 0.02502 0.02802 0.05635 24 A5 -0.01612 0.01413 -0.00167 0.06903 25 A6 0.18375 -0.15726 0.01091 0.09258 26 A7 0.16211 -0.19410 -0.00224 0.12232 27 A8 -0.02518 -0.01248 -0.00045 0.12501 28 A9 -0.02832 0.00445 -0.00074 0.15804 29 A10 0.00569 -0.00779 -0.00076 0.29440 30 A11 -0.02945 0.03267 -0.00151 0.32980 31 A12 0.02165 -0.02444 0.00118 0.33130 32 A13 -0.16213 0.19094 -0.01032 0.34643 33 A14 -0.02328 0.03201 -0.00237 0.35442 34 A15 0.01887 -0.02522 -0.00370 0.35578 35 A16 0.00243 -0.00565 0.00064 0.35843 36 A17 -0.01502 0.00391 0.00438 0.35887 37 A18 -0.02197 0.01769 0.00121 0.36142 38 A19 0.04254 -0.01243 -0.00139 0.36370 39 A20 0.04695 0.01214 0.00124 0.36593 40 A21 -0.00963 0.01994 0.00474 0.41892 41 A22 -0.06895 0.03184 0.00224 0.42909 42 A23 -0.08660 0.05584 -0.00082 0.48400 43 A24 0.16844 -0.14489 0.000001000.00000 44 A25 0.17283 -0.19071 0.000001000.00000 45 A26 -0.05885 0.01520 0.000001000.00000 46 A27 -0.00422 -0.00615 0.000001000.00000 47 A28 0.16976 -0.14498 0.000001000.00000 48 A29 -0.01789 0.01695 0.000001000.00000 49 A30 0.00491 0.00463 0.000001000.00000 50 A31 -0.00036 -0.00225 0.000001000.00000 51 A32 0.02428 -0.02633 0.000001000.00000 52 A33 0.18120 -0.15371 0.000001000.00000 53 A34 -0.02621 -0.00117 0.000001000.00000 54 A35 0.02986 0.00705 0.000001000.00000 55 A36 0.15827 -0.18863 0.000001000.00000 56 A37 -0.02698 0.01393 0.000001000.00000 57 A38 -0.02925 0.02933 0.000001000.00000 58 A39 -0.02599 0.03247 0.000001000.00000 59 A40 -0.01294 0.00829 0.000001000.00000 60 A41 -0.17341 0.18927 0.000001000.00000 61 A42 -0.16090 0.18933 0.000001000.00000 62 D1 -0.19964 0.16205 0.000001000.00000 63 D2 -0.22743 0.16682 0.000001000.00000 64 D3 -0.01382 -0.01926 0.000001000.00000 65 D4 -0.04162 -0.01449 0.000001000.00000 66 D5 0.01879 -0.01343 0.000001000.00000 67 D6 -0.00900 -0.00867 0.000001000.00000 68 D7 0.00386 -0.04155 0.000001000.00000 69 D8 -0.02393 -0.03679 0.000001000.00000 70 D9 0.12556 -0.08951 0.000001000.00000 71 D10 -0.04925 0.08033 0.000001000.00000 72 D11 -0.00724 -0.00554 0.000001000.00000 73 D12 -0.00034 0.02276 0.000001000.00000 74 D13 0.01108 0.01896 0.000001000.00000 75 D14 0.03565 0.00076 0.000001000.00000 76 D15 -0.00051 0.03066 0.000001000.00000 77 D16 0.01091 0.02686 0.000001000.00000 78 D17 0.03548 0.00866 0.000001000.00000 79 D18 0.02762 0.01392 0.000001000.00000 80 D19 0.03905 0.01012 0.000001000.00000 81 D20 0.06361 -0.00808 0.000001000.00000 82 D21 0.00126 0.01855 0.000001000.00000 83 D22 0.02635 0.01102 0.000001000.00000 84 D23 0.02117 0.00284 0.000001000.00000 85 D24 0.00893 0.00430 0.000001000.00000 86 D25 0.03577 -0.01077 0.000001000.00000 87 D26 -0.01944 0.00981 0.000001000.00000 88 D27 0.00740 -0.00526 0.000001000.00000 89 D28 -0.01034 0.04303 0.000001000.00000 90 D29 0.02582 0.01143 0.000001000.00000 91 D30 0.01860 0.00776 0.000001000.00000 92 D31 0.02816 -0.01987 0.000001000.00000 93 D32 0.18834 -0.16485 0.000001000.00000 94 D33 -0.03854 0.01542 0.000001000.00000 95 D34 -0.04629 0.05324 0.000001000.00000 96 D35 0.00196 -0.00564 0.000001000.00000 97 D36 0.16214 -0.15062 0.000001000.00000 98 D37 -0.06474 0.02965 0.000001000.00000 99 D38 -0.07249 0.06747 0.000001000.00000 100 D39 0.04060 -0.04141 0.000001000.00000 101 D40 -0.01760 -0.01623 0.000001000.00000 102 D41 -0.02382 -0.00922 0.000001000.00000 103 D42 0.00763 -0.02408 0.000001000.00000 104 D43 -0.05057 0.00110 0.000001000.00000 105 D44 -0.05679 0.00811 0.000001000.00000 106 D45 0.08287 -0.06794 0.000001000.00000 107 D46 0.02468 -0.04276 0.000001000.00000 108 D47 0.01845 -0.03576 0.000001000.00000 109 D48 -0.00181 -0.01245 0.000001000.00000 110 D49 -0.01443 -0.00043 0.000001000.00000 111 D50 0.00600 -0.02307 0.000001000.00000 112 D51 -0.02044 0.01298 0.000001000.00000 113 D52 -0.24121 0.20200 0.000001000.00000 114 D53 -0.05686 0.01365 0.000001000.00000 115 D54 0.05308 -0.00543 0.000001000.00000 116 D55 0.03512 -0.03084 0.000001000.00000 117 D56 -0.16768 0.18359 0.000001000.00000 118 D57 0.01666 -0.00476 0.000001000.00000 119 D58 0.15272 -0.14963 0.000001000.00000 120 D59 0.13475 -0.17505 0.000001000.00000 121 D60 -0.06805 0.03938 0.000001000.00000 122 D61 0.11630 -0.14896 0.000001000.00000 123 D62 -0.01021 0.05498 0.000001000.00000 124 D63 0.08700 -0.08508 0.000001000.00000 125 D64 -0.00664 -0.00621 0.000001000.00000 126 D65 0.12862 -0.11668 0.000001000.00000 127 D66 -0.04945 0.06776 0.000001000.00000 RFO step: Lambda0=1.493669727D-03 Lambda=-3.63782583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.02372425 RMS(Int)= 0.00053768 Iteration 2 RMS(Cart)= 0.00043980 RMS(Int)= 0.00030121 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00030121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63602 0.00585 0.00000 -0.01380 -0.01387 2.62215 R2 2.02587 -0.00111 0.00000 0.00156 0.00150 2.02737 R3 2.05378 -0.00014 0.00000 -0.00030 -0.00030 2.05348 R4 3.60835 0.01287 0.00000 0.16138 0.16124 3.76960 R5 3.55162 0.02233 0.00000 0.10680 0.10703 3.65865 R6 2.05658 -0.00049 0.00000 0.00007 0.00007 2.05664 R7 2.64871 -0.00659 0.00000 0.00588 0.00588 2.65459 R8 3.58732 0.02136 0.00000 0.08454 0.08453 3.67185 R9 2.62193 0.00285 0.00000 -0.00410 -0.00403 2.61790 R10 2.05849 -0.00043 0.00000 -0.00023 -0.00023 2.05827 R11 2.05417 0.00006 0.00000 0.00047 0.00047 2.05464 R12 2.05007 -0.00184 0.00000 -0.00122 -0.00122 2.04884 R13 4.09929 0.01301 0.00000 0.01570 0.01560 4.11490 R14 3.67680 0.02296 0.00000 0.13354 0.13356 3.81036 R15 2.64252 0.00268 0.00000 -0.01406 -0.01406 2.62845 R16 2.05151 -0.00051 0.00000 0.00019 0.00019 2.05171 R17 2.01790 -0.00326 0.00000 -0.00001 0.00039 2.01829 R18 2.02146 -0.00165 0.00000 0.00187 0.00156 2.02302 R19 2.05619 -0.00037 0.00000 -0.00081 -0.00081 2.05538 A1 2.09572 -0.00072 0.00000 0.00738 0.00688 2.10260 A2 2.10873 -0.00028 0.00000 0.00895 0.00869 2.11741 A3 1.89388 0.00141 0.00000 -0.01151 -0.01131 1.88258 A4 1.67950 0.00258 0.00000 0.00654 0.00619 1.68569 A5 1.99892 -0.00083 0.00000 0.00349 0.00301 2.00194 A6 1.27545 0.00556 0.00000 -0.02651 -0.02669 1.24876 A7 1.84133 0.00226 0.00000 -0.04959 -0.04926 1.79207 A8 1.87449 -0.00231 0.00000 -0.00949 -0.00940 1.86509 A9 1.56484 -0.00063 0.00000 -0.00435 -0.00436 1.56048 A10 2.08269 -0.00006 0.00000 -0.00081 -0.00074 2.08196 A11 2.12550 -0.00116 0.00000 0.00047 0.00027 2.12577 A12 2.07186 0.00105 0.00000 -0.00060 -0.00053 2.07133 A13 1.29537 -0.00247 0.00000 0.04632 0.04621 1.34158 A14 2.14827 -0.00126 0.00000 -0.00373 -0.00380 2.14447 A15 2.06145 0.00118 0.00000 0.00087 0.00084 2.06229 A16 2.07028 -0.00007 0.00000 0.00154 0.00150 2.07178 A17 2.10989 0.00006 0.00000 -0.00124 -0.00139 2.10850 A18 2.14164 -0.00124 0.00000 -0.01025 -0.01195 2.12969 A19 1.75684 0.00344 0.00000 0.01703 0.01726 1.77410 A20 1.53934 0.00505 0.00000 0.01750 0.01787 1.55722 A21 1.98025 -0.00113 0.00000 -0.00253 -0.00173 1.97852 A22 2.03223 -0.00631 0.00000 -0.03513 -0.03543 1.99680 A23 1.78172 -0.00541 0.00000 -0.03475 -0.03462 1.74710 A24 1.19075 0.00958 0.00000 0.05967 0.06036 1.25111 A25 1.70055 0.00685 0.00000 0.05677 0.05669 1.75724 A26 1.95334 -0.00535 0.00000 -0.00419 -0.00459 1.94875 A27 1.74466 0.00094 0.00000 -0.00580 -0.00550 1.73916 A28 1.10995 0.00586 0.00000 0.05948 0.05962 1.16957 A29 2.12367 -0.00011 0.00000 -0.00257 -0.00278 2.12088 A30 2.09748 0.00041 0.00000 0.00281 0.00240 2.09988 A31 2.05141 -0.00041 0.00000 -0.00748 -0.00809 2.04332 A32 1.93207 0.00008 0.00000 -0.01010 -0.00991 1.92216 A33 1.25776 0.00611 0.00000 -0.01502 -0.01519 1.24256 A34 1.84831 -0.00221 0.00000 -0.02162 -0.02160 1.82671 A35 1.71585 0.00099 0.00000 0.00549 0.00534 1.72118 A36 1.82226 0.00302 0.00000 -0.03607 -0.03597 1.78629 A37 1.53737 -0.00074 0.00000 -0.01892 -0.01885 1.51852 A38 2.09995 -0.00051 0.00000 0.00869 0.00845 2.10841 A39 2.09845 -0.00027 0.00000 0.00839 0.00795 2.10641 A40 2.00759 -0.00061 0.00000 0.00308 0.00245 2.01003 A41 1.51776 -0.00306 0.00000 -0.05565 -0.05510 1.46266 A42 1.31161 -0.00281 0.00000 0.03693 0.03656 1.34817 D1 2.80900 -0.00372 0.00000 0.03648 0.03662 2.84562 D2 -0.41872 -0.00614 0.00000 0.02368 0.02380 -0.39492 D3 0.10874 0.00125 0.00000 -0.01633 -0.01644 0.09231 D4 -3.11898 -0.00117 0.00000 -0.02912 -0.02925 3.13496 D5 -2.06490 0.00341 0.00000 0.00085 0.00065 -2.06425 D6 0.99057 0.00100 0.00000 -0.01195 -0.01217 0.97840 D7 -1.52022 0.00047 0.00000 -0.01645 -0.01636 -1.53658 D8 1.53525 -0.00195 0.00000 -0.02925 -0.02918 1.50607 D9 1.77961 0.00472 0.00000 -0.02885 -0.02896 1.75066 D10 -1.77700 0.00017 0.00000 0.02205 0.02207 -1.75493 D11 -0.08615 0.00028 0.00000 -0.00624 -0.00602 -0.09217 D12 -0.77472 -0.00106 0.00000 0.00736 0.00749 -0.76723 D13 1.25714 -0.00003 0.00000 0.01460 0.01468 1.27182 D14 -3.07610 0.00092 0.00000 0.02030 0.02020 -3.05590 D15 1.26346 -0.00084 0.00000 0.01135 0.01149 1.27495 D16 -2.98787 0.00019 0.00000 0.01859 0.01868 -2.96919 D17 -1.03793 0.00114 0.00000 0.02429 0.02420 -1.01373 D18 -3.08128 -0.00003 0.00000 0.01123 0.01127 -3.07001 D19 -1.04942 0.00100 0.00000 0.01847 0.01846 -1.03096 D20 0.90052 0.00195 0.00000 0.02417 0.02398 0.92450 D21 -2.00465 -0.00043 0.00000 0.02008 0.02006 -1.98459 D22 0.15261 0.00054 0.00000 0.01510 0.01497 0.16758 D23 2.16701 -0.00023 0.00000 0.01122 0.01150 2.17850 D24 -0.03128 0.00107 0.00000 0.00361 0.00358 -0.02769 D25 -3.08596 0.00310 0.00000 0.02157 0.02154 -3.06442 D26 3.02471 -0.00138 0.00000 -0.00912 -0.00917 3.01554 D27 -0.02998 0.00064 0.00000 0.00884 0.00879 -0.02118 D28 -2.01935 -0.00031 0.00000 0.01708 0.01712 -2.00223 D29 0.15098 0.00060 0.00000 0.01610 0.01603 0.16701 D30 2.16453 0.00003 0.00000 0.01116 0.01165 2.17617 D31 -3.10245 0.00174 0.00000 0.00499 0.00500 -3.09745 D32 0.40041 0.00981 0.00000 0.05306 0.05288 0.45328 D33 -0.83648 -0.00372 0.00000 -0.02857 -0.02883 -0.86531 D34 -1.30443 -0.00152 0.00000 -0.02518 -0.02481 -1.32924 D35 -0.04818 -0.00024 0.00000 -0.01309 -0.01309 -0.06127 D36 -2.82851 0.00783 0.00000 0.03498 0.03479 -2.79372 D37 2.21779 -0.00570 0.00000 -0.04666 -0.04691 2.17088 D38 1.74983 -0.00350 0.00000 -0.04327 -0.04290 1.70694 D39 0.82709 0.00197 0.00000 0.01636 0.01682 0.84391 D40 3.09940 -0.00058 0.00000 0.00692 0.00721 3.10662 D41 -1.16087 -0.00174 0.00000 -0.00146 -0.00110 -1.16197 D42 3.14153 0.00046 0.00000 0.00411 0.00444 -3.13721 D43 -0.86934 -0.00209 0.00000 -0.00533 -0.00517 -0.87450 D44 1.15357 -0.00325 0.00000 -0.01371 -0.01348 1.14010 D45 -1.28692 0.00471 0.00000 0.03468 0.03407 -1.25285 D46 0.98540 0.00217 0.00000 0.02525 0.02446 1.00986 D47 3.00831 0.00101 0.00000 0.01686 0.01615 3.02446 D48 2.01775 0.00010 0.00000 0.00651 0.00688 2.02463 D49 -2.14952 0.00082 0.00000 0.00605 0.00612 -2.14341 D50 -0.12477 0.00035 0.00000 0.01186 0.01163 -0.11314 D51 -0.05930 0.00037 0.00000 -0.00818 -0.00833 -0.06763 D52 -1.46901 -0.00682 0.00000 0.01261 0.01278 -1.45623 D53 2.10490 -0.00296 0.00000 -0.04175 -0.04188 2.06302 D54 -2.11644 0.00400 0.00000 0.00582 0.00568 -2.11076 D55 -1.56908 0.00099 0.00000 -0.01030 -0.01030 -1.57938 D56 2.75704 -0.00319 0.00000 0.02662 0.02679 2.78383 D57 0.04776 0.00067 0.00000 -0.02775 -0.02788 0.01989 D58 1.18519 0.00482 0.00000 0.06059 0.06052 1.24572 D59 1.73254 0.00181 0.00000 0.04447 0.04455 1.77709 D60 -0.22451 -0.00237 0.00000 0.08138 0.08163 -0.14288 D61 -2.93379 0.00149 0.00000 0.02702 0.02697 -2.90682 D62 -1.76542 0.00379 0.00000 -0.02321 -0.02340 -1.78881 D63 1.52972 0.00455 0.00000 0.02894 0.02865 1.55837 D64 -0.08552 0.00024 0.00000 -0.00684 -0.00659 -0.09211 D65 1.81430 0.00338 0.00000 -0.02133 -0.02141 1.79289 D66 -1.73826 -0.00021 0.00000 0.03152 0.03161 -1.70666 Item Value Threshold Converged? Maximum Force 0.022960 0.000450 NO RMS Force 0.004801 0.000300 NO Maximum Displacement 0.133155 0.001800 NO RMS Displacement 0.023815 0.001200 NO Predicted change in Energy=-1.157128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227438 -0.403831 1.364254 2 6 0 -0.238292 0.755473 0.601837 3 1 0 -0.575400 -1.330436 0.950362 4 1 0 -0.220686 -0.365652 2.450215 5 1 0 -0.152591 1.720097 1.098438 6 6 0 -0.239162 0.717899 -0.802406 7 6 0 -0.197152 -0.464580 -1.522915 8 1 0 -0.173893 1.661822 -1.341924 9 1 0 -0.158051 -0.453554 -2.609422 10 1 0 -0.565199 -1.399459 -1.115439 11 6 0 1.466797 -1.499290 -0.573076 12 6 0 1.356757 -1.483668 0.813393 13 1 0 1.446754 -2.428917 -1.133585 14 1 0 1.768153 -0.620446 -1.099872 15 1 0 1.694018 -0.640727 1.380626 16 1 0 1.265716 -2.411563 1.373507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387582 0.000000 3 H 1.072838 2.141525 0.000000 4 H 1.086653 2.161882 1.818293 0.000000 5 H 2.141806 1.088328 3.083253 2.486421 0.000000 6 C 2.439843 1.404746 2.716787 3.428407 2.150606 7 C 2.887966 2.450468 2.647617 3.974431 3.412667 8 H 3.404877 2.145652 3.790697 4.300367 2.441151 9 H 3.974593 3.432255 3.689873 5.060788 4.298025 10 H 2.693368 2.774822 2.066978 3.728449 3.847483 11 C 2.797089 3.061324 2.553418 3.643216 3.972509 12 C 1.994785 2.757298 1.943057 2.533273 3.552956 13 H 3.625340 3.998926 3.104610 4.458816 4.975355 14 H 3.178241 2.968971 3.193710 4.077195 3.741653 15 H 1.936073 2.507929 2.410618 2.210380 3.010496 16 H 2.502116 3.589935 2.176603 2.748535 4.376972 6 7 8 9 10 6 C 0.000000 7 C 1.385336 0.000000 8 H 1.089187 2.134217 0.000000 9 H 2.155038 1.087266 2.466094 0.000000 10 H 2.165062 1.084202 3.094488 1.814522 0.000000 11 C 2.806923 2.177509 3.643572 2.807205 2.105500 12 C 3.163016 2.985215 4.108818 3.882196 2.724224 13 H 3.585310 2.590873 4.405002 2.942032 2.260103 14 H 2.430837 2.016355 3.006473 2.452929 2.460007 15 H 3.216937 3.469596 4.025307 4.402917 3.451097 16 H 4.097902 3.784176 5.102794 4.660970 3.251378 11 12 13 14 15 11 C 0.000000 12 C 1.390917 0.000000 13 H 1.085716 2.166176 0.000000 14 H 1.068033 2.138921 1.837118 0.000000 15 H 2.146092 1.070536 3.095160 2.481688 0.000000 16 H 2.159135 1.087660 2.513680 3.094858 1.821909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239542 1.403887 0.455516 2 6 0 -0.939173 1.112714 -0.216221 3 1 0 0.566221 0.789741 1.272269 4 1 0 0.667083 2.402764 0.439099 5 1 0 -1.398761 1.876511 -0.840602 6 6 0 -1.496551 -0.176696 -0.208238 7 6 0 -0.901587 -1.248998 0.436233 8 1 0 -2.383090 -0.357240 -0.814687 9 1 0 -1.341314 -2.242145 0.386752 10 1 0 -0.237501 -1.114550 1.282640 11 6 0 1.141174 -1.131239 -0.308620 12 6 0 1.648446 0.160396 -0.213727 13 1 0 1.583199 -1.956440 0.241322 14 1 0 0.433342 -1.377871 -1.069437 15 1 0 1.441667 0.887629 -0.971632 16 1 0 2.518047 0.371216 0.404622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521564 3.8082616 2.3600515 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7146719395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997605 0.005832 0.003661 -0.068824 Ang= 7.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502364022 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+02 7.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 6.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-02 6.06D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-04 1.47D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.27D-08 3.39D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.39D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 66.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.018219328 -0.004061664 -0.002091010 2 6 -0.009727099 0.004870399 -0.005103391 3 1 -0.026474682 0.002157046 0.003684431 4 1 0.001930735 0.000433505 -0.000082099 5 1 0.001228057 -0.000536935 0.000099402 6 6 -0.008017854 0.003549721 0.003103010 7 6 -0.020462602 -0.006651003 0.004985750 8 1 0.003035801 -0.000586259 -0.000068714 9 1 0.006065654 -0.000053929 0.000191699 10 1 -0.013163474 0.005531291 -0.002481115 11 6 0.013457433 0.002518485 -0.004098351 12 6 0.017981587 0.004446462 0.001355121 13 1 0.000216753 -0.000142069 0.000772910 14 1 0.026251463 -0.004532483 0.000256497 15 1 0.028720275 -0.006839875 0.000555380 16 1 -0.002822719 -0.000102692 -0.001079519 ------------------------------------------------------------------- Cartesian Forces: Max 0.028720275 RMS 0.009346904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019216221 RMS 0.003948761 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03413 -0.00094 0.00136 0.00679 0.01121 Eigenvalues --- 0.01226 0.01395 0.01466 0.01514 0.01702 Eigenvalues --- 0.01855 0.02049 0.02174 0.02448 0.02999 Eigenvalues --- 0.03250 0.03793 0.04079 0.04317 0.04451 Eigenvalues --- 0.04573 0.05116 0.05303 0.06751 0.09026 Eigenvalues --- 0.12237 0.12476 0.15718 0.29976 0.33243 Eigenvalues --- 0.33440 0.34855 0.35481 0.35632 0.35908 Eigenvalues --- 0.35981 0.36230 0.36391 0.36628 0.43184 Eigenvalues --- 0.43547 0.491201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D52 A25 A41 1 0.41795 0.39073 0.19844 -0.19158 0.19093 A7 A13 A36 A42 D59 1 -0.18768 0.18636 -0.18378 0.18356 -0.18193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03951 -0.07415 -0.00395 -0.03413 2 R2 -0.00821 0.00688 -0.00054 -0.00094 3 R3 -0.00102 0.00059 0.00174 0.00136 4 R4 -0.00739 0.39073 -0.00288 0.00679 5 R5 0.31982 0.04269 -0.00421 0.01121 6 R6 -0.00251 0.00081 -0.00678 0.01226 7 R7 -0.04894 0.08154 0.00272 0.01395 8 R8 0.31827 0.03541 0.00921 0.01466 9 R9 0.03676 -0.07105 0.00672 0.01514 10 R10 -0.00205 0.00063 -0.00428 0.01702 11 R11 -0.00070 0.00081 -0.01112 0.01855 12 R12 -0.00320 -0.00804 -0.00007 0.02049 13 R13 -0.08487 0.41795 0.01169 0.02174 14 R14 0.28785 0.06598 0.00618 0.02448 15 R15 0.05281 -0.10068 0.01045 0.02999 16 R16 -0.00254 0.00229 0.02064 0.03250 17 R17 -0.00844 0.01434 -0.00190 0.03793 18 R18 -0.00914 0.00880 -0.01055 0.04079 19 R19 -0.00150 0.00228 -0.00443 0.04317 20 A1 -0.02639 0.03364 0.00354 0.04451 21 A2 -0.01544 0.00955 0.01126 0.04573 22 A3 0.01572 0.00078 -0.00855 0.05116 23 A4 0.03179 0.02209 0.01987 0.05303 24 A5 -0.01129 0.01274 -0.00204 0.06751 25 A6 0.16534 -0.15145 0.00770 0.09026 26 A7 0.14152 -0.18768 -0.00168 0.12237 27 A8 -0.02571 -0.00724 -0.00034 0.12476 28 A9 -0.03056 0.01059 -0.00036 0.15718 29 A10 0.00438 -0.00641 -0.00071 0.29976 30 A11 -0.02638 0.03219 -0.00100 0.33243 31 A12 0.01946 -0.02504 0.00173 0.33440 32 A13 -0.14347 0.18636 -0.00684 0.34855 33 A14 -0.02208 0.03222 -0.00187 0.35481 34 A15 0.01745 -0.02505 -0.00345 0.35632 35 A16 0.00196 -0.00555 0.00046 0.35908 36 A17 -0.01679 0.00860 0.00295 0.35981 37 A18 -0.03288 0.02103 0.00098 0.36230 38 A19 0.04667 -0.01436 0.00149 0.36391 39 A20 0.05295 0.01102 0.00073 0.36628 40 A21 -0.00638 0.02096 0.00330 0.43184 41 A22 -0.07661 0.02682 0.00122 0.43547 42 A23 -0.09248 0.04824 0.00026 0.49120 43 A24 0.18207 -0.14913 0.000001000.00000 44 A25 0.18090 -0.19158 0.000001000.00000 45 A26 -0.05678 0.01144 0.000001000.00000 46 A27 -0.00421 -0.00525 0.000001000.00000 47 A28 0.18084 -0.14974 0.000001000.00000 48 A29 -0.02063 0.01841 0.000001000.00000 49 A30 0.00584 0.00995 0.000001000.00000 50 A31 -0.00588 -0.00087 0.000001000.00000 51 A32 0.02156 -0.02330 0.000001000.00000 52 A33 0.16631 -0.14808 0.000001000.00000 53 A34 -0.03073 0.00189 0.000001000.00000 54 A35 0.03118 0.00728 0.000001000.00000 55 A36 0.14231 -0.18378 0.000001000.00000 56 A37 -0.03405 0.01844 0.000001000.00000 57 A38 -0.02104 0.02371 0.000001000.00000 58 A39 -0.02324 0.02689 0.000001000.00000 59 A40 -0.00741 0.00690 0.000001000.00000 60 A41 -0.17916 0.19093 0.000001000.00000 61 A42 -0.14462 0.18356 0.000001000.00000 62 D1 -0.18817 0.15757 0.000001000.00000 63 D2 -0.21726 0.16485 0.000001000.00000 64 D3 -0.02403 -0.01544 0.000001000.00000 65 D4 -0.05312 -0.00817 0.000001000.00000 66 D5 0.00966 -0.01351 0.000001000.00000 67 D6 -0.01944 -0.00623 0.000001000.00000 68 D7 -0.00522 -0.04300 0.000001000.00000 69 D8 -0.03431 -0.03572 0.000001000.00000 70 D9 0.11357 -0.08826 0.000001000.00000 71 D10 -0.04091 0.07286 0.000001000.00000 72 D11 -0.01025 -0.00231 0.000001000.00000 73 D12 0.00715 0.01999 0.000001000.00000 74 D13 0.01980 0.01492 0.000001000.00000 75 D14 0.04395 0.00039 0.000001000.00000 76 D15 0.00726 0.02684 0.000001000.00000 77 D16 0.01991 0.02177 0.000001000.00000 78 D17 0.04406 0.00724 0.000001000.00000 79 D18 0.03380 0.01251 0.000001000.00000 80 D19 0.04646 0.00744 0.000001000.00000 81 D20 0.07061 -0.00709 0.000001000.00000 82 D21 0.01071 0.01570 0.000001000.00000 83 D22 0.03406 0.00545 0.000001000.00000 84 D23 0.02836 0.00341 0.000001000.00000 85 D24 0.01167 0.00836 0.000001000.00000 86 D25 0.04143 -0.00938 0.000001000.00000 87 D26 -0.01807 0.01659 0.000001000.00000 88 D27 0.01169 -0.00115 0.000001000.00000 89 D28 -0.00210 0.03872 0.000001000.00000 90 D29 0.03407 0.00579 0.000001000.00000 91 D30 0.02546 0.00862 0.000001000.00000 92 D31 0.02979 -0.01610 0.000001000.00000 93 D32 0.19619 -0.16971 0.000001000.00000 94 D33 -0.04472 0.01378 0.000001000.00000 95 D34 -0.04804 0.04788 0.000001000.00000 96 D35 0.00075 0.00063 0.000001000.00000 97 D36 0.16715 -0.15298 0.000001000.00000 98 D37 -0.07376 0.03051 0.000001000.00000 99 D38 -0.07708 0.06461 0.000001000.00000 100 D39 0.04219 -0.04146 0.000001000.00000 101 D40 -0.01672 -0.01637 0.000001000.00000 102 D41 -0.02391 -0.01325 0.000001000.00000 103 D42 0.00515 -0.02339 0.000001000.00000 104 D43 -0.05376 0.00170 0.000001000.00000 105 D44 -0.06096 0.00482 0.000001000.00000 106 D45 0.08072 -0.06052 0.000001000.00000 107 D46 0.02182 -0.03543 0.000001000.00000 108 D47 0.01462 -0.03231 0.000001000.00000 109 D48 -0.00004 -0.01753 0.000001000.00000 110 D49 -0.01508 -0.00211 0.000001000.00000 111 D50 0.00340 -0.02148 0.000001000.00000 112 D51 -0.02229 0.01538 0.000001000.00000 113 D52 -0.22686 0.19844 0.000001000.00000 114 D53 -0.06438 0.01802 0.000001000.00000 115 D54 0.04988 -0.00146 0.000001000.00000 116 D55 0.03306 -0.02938 0.000001000.00000 117 D56 -0.15469 0.18160 0.000001000.00000 118 D57 0.00779 0.00117 0.000001000.00000 119 D58 0.16538 -0.15401 0.000001000.00000 120 D59 0.14855 -0.18193 0.000001000.00000 121 D60 -0.03920 0.02905 0.000001000.00000 122 D61 0.12328 -0.15138 0.000001000.00000 123 D62 -0.02151 0.06493 0.000001000.00000 124 D63 0.09086 -0.08328 0.000001000.00000 125 D64 -0.01015 -0.00259 0.000001000.00000 126 D65 0.11889 -0.11179 0.000001000.00000 127 D66 -0.03817 0.06310 0.000001000.00000 RFO step: Lambda0=4.518039697D-04 Lambda=-3.00094076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02468286 RMS(Int)= 0.00053555 Iteration 2 RMS(Cart)= 0.00041817 RMS(Int)= 0.00031137 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62215 0.00416 0.00000 -0.01044 -0.01054 2.61161 R2 2.02737 -0.00071 0.00000 0.00209 0.00205 2.02942 R3 2.05348 -0.00005 0.00000 -0.00020 -0.00020 2.05328 R4 3.76960 0.01143 0.00000 0.15519 0.15501 3.92460 R5 3.65865 0.01902 0.00000 0.10903 0.10924 3.76788 R6 2.05664 -0.00034 0.00000 0.00016 0.00016 2.05680 R7 2.65459 -0.00438 0.00000 0.00472 0.00476 2.65935 R8 3.67185 0.01802 0.00000 0.08572 0.08569 3.75754 R9 2.61790 0.00188 0.00000 -0.00213 -0.00199 2.61592 R10 2.05827 -0.00029 0.00000 -0.00019 -0.00019 2.05808 R11 2.05464 0.00003 0.00000 0.00038 0.00038 2.05502 R12 2.04884 -0.00123 0.00000 0.00003 0.00003 2.04887 R13 4.11490 0.01094 0.00000 -0.00049 -0.00064 4.11426 R14 3.81036 0.01922 0.00000 0.13487 0.13484 3.94520 R15 2.62845 0.00219 0.00000 -0.00951 -0.00954 2.61891 R16 2.05171 -0.00028 0.00000 0.00036 0.00036 2.05206 R17 2.01829 -0.00192 0.00000 0.00178 0.00235 2.02064 R18 2.02302 -0.00097 0.00000 0.00269 0.00248 2.02550 R19 2.05538 -0.00024 0.00000 -0.00061 -0.00061 2.05477 A1 2.10260 -0.00046 0.00000 0.00486 0.00439 2.10699 A2 2.11741 -0.00015 0.00000 0.00702 0.00684 2.12426 A3 1.88258 0.00086 0.00000 -0.01338 -0.01323 1.86934 A4 1.68569 0.00176 0.00000 0.00729 0.00685 1.69253 A5 2.00194 -0.00053 0.00000 0.00374 0.00339 2.00533 A6 1.24876 0.00428 0.00000 -0.02378 -0.02394 1.22481 A7 1.79207 0.00179 0.00000 -0.04568 -0.04540 1.74667 A8 1.86509 -0.00180 0.00000 -0.00501 -0.00497 1.86012 A9 1.56048 -0.00058 0.00000 -0.00445 -0.00432 1.55615 A10 2.08196 -0.00004 0.00000 -0.00066 -0.00058 2.08138 A11 2.12577 -0.00084 0.00000 0.00077 0.00058 2.12635 A12 2.07133 0.00070 0.00000 -0.00090 -0.00084 2.07049 A13 1.34158 -0.00192 0.00000 0.04238 0.04223 1.38381 A14 2.14447 -0.00090 0.00000 -0.00455 -0.00454 2.13993 A15 2.06229 0.00078 0.00000 0.00077 0.00067 2.06296 A16 2.07178 -0.00003 0.00000 0.00197 0.00187 2.07365 A17 2.10850 0.00004 0.00000 -0.00201 -0.00223 2.10627 A18 2.12969 -0.00141 0.00000 -0.01089 -0.01242 2.11727 A19 1.77410 0.00254 0.00000 0.01420 0.01424 1.78834 A20 1.55722 0.00375 0.00000 0.00871 0.00911 1.56632 A21 1.97852 -0.00059 0.00000 -0.00205 -0.00125 1.97726 A22 1.99680 -0.00511 0.00000 -0.03667 -0.03694 1.95987 A23 1.74710 -0.00444 0.00000 -0.03257 -0.03235 1.71475 A24 1.25111 0.00770 0.00000 0.06383 0.06459 1.31569 A25 1.75724 0.00555 0.00000 0.06178 0.06150 1.81873 A26 1.94875 -0.00412 0.00000 -0.00288 -0.00335 1.94540 A27 1.73916 0.00046 0.00000 -0.00817 -0.00785 1.73131 A28 1.16957 0.00492 0.00000 0.06733 0.06755 1.23712 A29 2.12088 -0.00012 0.00000 -0.00349 -0.00377 2.11711 A30 2.09988 0.00046 0.00000 -0.00017 -0.00081 2.09907 A31 2.04332 -0.00047 0.00000 -0.00730 -0.00796 2.03536 A32 1.92216 0.00007 0.00000 -0.01090 -0.01081 1.91135 A33 1.24256 0.00481 0.00000 -0.01206 -0.01218 1.23038 A34 1.82671 -0.00201 0.00000 -0.02053 -0.02057 1.80614 A35 1.72118 0.00078 0.00000 0.00791 0.00761 1.72879 A36 1.78629 0.00245 0.00000 -0.03261 -0.03252 1.75377 A37 1.51852 -0.00091 0.00000 -0.02209 -0.02192 1.49660 A38 2.10841 -0.00036 0.00000 0.00619 0.00600 2.11441 A39 2.10641 -0.00017 0.00000 0.00702 0.00665 2.11305 A40 2.01003 -0.00034 0.00000 0.00333 0.00274 2.01277 A41 1.46266 -0.00274 0.00000 -0.06401 -0.06333 1.39933 A42 1.34817 -0.00233 0.00000 0.03207 0.03167 1.37984 D1 2.84562 -0.00265 0.00000 0.03129 0.03142 2.87704 D2 -0.39492 -0.00473 0.00000 0.02183 0.02190 -0.37302 D3 0.09231 0.00091 0.00000 -0.01704 -0.01712 0.07519 D4 3.13496 -0.00117 0.00000 -0.02650 -0.02664 3.10832 D5 -2.06425 0.00275 0.00000 -0.00289 -0.00303 -2.06728 D6 0.97840 0.00068 0.00000 -0.01235 -0.01255 0.96585 D7 -1.53658 0.00052 0.00000 -0.01734 -0.01731 -1.55390 D8 1.50607 -0.00155 0.00000 -0.02680 -0.02684 1.47923 D9 1.75066 0.00342 0.00000 -0.02973 -0.02982 1.72084 D10 -1.75493 0.00017 0.00000 0.01626 0.01631 -1.73862 D11 -0.09217 0.00024 0.00000 -0.00984 -0.00953 -0.10169 D12 -0.76723 -0.00071 0.00000 0.01657 0.01668 -0.75055 D13 1.27182 0.00003 0.00000 0.02254 0.02264 1.29446 D14 -3.05590 0.00089 0.00000 0.02972 0.02960 -3.02630 D15 1.27495 -0.00057 0.00000 0.02003 0.02020 1.29514 D16 -2.96919 0.00018 0.00000 0.02599 0.02615 -2.94304 D17 -1.01373 0.00104 0.00000 0.03317 0.03312 -0.98061 D18 -3.07001 0.00014 0.00000 0.02058 0.02061 -3.04940 D19 -1.03096 0.00089 0.00000 0.02654 0.02656 -1.00440 D20 0.92450 0.00175 0.00000 0.03372 0.03353 0.95803 D21 -1.98459 -0.00015 0.00000 0.02755 0.02762 -1.95696 D22 0.16758 0.00048 0.00000 0.02217 0.02202 0.18961 D23 2.17850 -0.00003 0.00000 0.02062 0.02089 2.19939 D24 -0.02769 0.00086 0.00000 0.00153 0.00153 -0.02616 D25 -3.06442 0.00259 0.00000 0.02180 0.02184 -3.04258 D26 3.01554 -0.00124 0.00000 -0.00787 -0.00792 3.00762 D27 -0.02118 0.00049 0.00000 0.01241 0.01238 -0.00880 D28 -2.00223 -0.00018 0.00000 0.02455 0.02472 -1.97751 D29 0.16701 0.00054 0.00000 0.02327 0.02322 0.19024 D30 2.17617 0.00010 0.00000 0.02043 0.02099 2.19716 D31 -3.09745 0.00150 0.00000 0.00678 0.00684 -3.09061 D32 0.45328 0.00738 0.00000 0.05124 0.05110 0.50438 D33 -0.86531 -0.00315 0.00000 -0.03197 -0.03227 -0.89757 D34 -1.32924 -0.00142 0.00000 -0.02624 -0.02567 -1.35492 D35 -0.06127 -0.00019 0.00000 -0.01367 -0.01365 -0.07492 D36 -2.79372 0.00568 0.00000 0.03079 0.03061 -2.76311 D37 2.17088 -0.00484 0.00000 -0.05242 -0.05276 2.11811 D38 1.70694 -0.00312 0.00000 -0.04669 -0.04616 1.66077 D39 0.84391 0.00168 0.00000 0.02926 0.02984 0.87375 D40 3.10662 -0.00043 0.00000 0.01809 0.01843 3.12504 D41 -1.16197 -0.00118 0.00000 0.01243 0.01274 -1.14923 D42 -3.13721 0.00026 0.00000 0.01285 0.01328 -3.12393 D43 -0.87450 -0.00185 0.00000 0.00169 0.00186 -0.87264 D44 1.14010 -0.00261 0.00000 -0.00397 -0.00382 1.13627 D45 -1.25285 0.00348 0.00000 0.04153 0.04098 -1.21187 D46 1.00986 0.00136 0.00000 0.03036 0.02957 1.03942 D47 3.02446 0.00061 0.00000 0.02470 0.02388 3.04834 D48 2.02463 0.00012 0.00000 0.01729 0.01752 2.04216 D49 -2.14341 0.00051 0.00000 0.01398 0.01411 -2.12930 D50 -0.11314 0.00018 0.00000 0.02013 0.02006 -0.09308 D51 -0.06763 0.00024 0.00000 -0.02030 -0.02038 -0.08801 D52 -1.45623 -0.00545 0.00000 -0.00166 -0.00150 -1.45773 D53 2.06302 -0.00267 0.00000 -0.05382 -0.05396 2.00906 D54 -2.11076 0.00336 0.00000 -0.00367 -0.00370 -2.11446 D55 -1.57938 0.00108 0.00000 -0.01715 -0.01715 -1.59654 D56 2.78383 -0.00233 0.00000 0.01498 0.01518 2.79901 D57 0.01989 0.00045 0.00000 -0.03719 -0.03728 -0.01739 D58 1.24572 0.00414 0.00000 0.05811 0.05810 1.30382 D59 1.77709 0.00186 0.00000 0.04462 0.04464 1.82174 D60 -0.14288 -0.00155 0.00000 0.07675 0.07698 -0.06590 D61 -2.90682 0.00122 0.00000 0.02458 0.02452 -2.88230 D62 -1.78881 0.00259 0.00000 -0.03060 -0.03062 -1.81944 D63 1.55837 0.00330 0.00000 0.02809 0.02792 1.58629 D64 -0.09211 0.00021 0.00000 -0.01034 -0.00999 -0.10210 D65 1.79289 0.00274 0.00000 -0.02067 -0.02077 1.77212 D66 -1.70666 0.00014 0.00000 0.02949 0.02960 -1.67705 Item Value Threshold Converged? Maximum Force 0.019216 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.133271 0.001800 NO RMS Displacement 0.024727 0.001200 NO Predicted change in Energy=-9.910930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260490 -0.381065 1.376326 2 6 0 -0.263588 0.766374 0.606061 3 1 0 -0.585264 -1.318593 0.965383 4 1 0 -0.239650 -0.340153 2.461905 5 1 0 -0.173429 1.734964 1.094263 6 6 0 -0.250769 0.716295 -0.800256 7 6 0 -0.203808 -0.474885 -1.503907 8 1 0 -0.159129 1.653282 -1.347771 9 1 0 -0.147524 -0.475973 -2.589916 10 1 0 -0.623236 -1.387464 -1.095491 11 6 0 1.487542 -1.495177 -0.588256 12 6 0 1.387104 -1.503296 0.793942 13 1 0 1.464653 -2.417468 -1.161010 14 1 0 1.838677 -0.623278 -1.098006 15 1 0 1.712926 -0.665976 1.378399 16 1 0 1.266315 -2.434419 1.342327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 H 1.073923 2.140018 0.000000 4 H 1.086550 2.160818 1.821092 0.000000 5 H 2.136520 1.088410 3.083899 2.486150 0.000000 6 C 2.437581 1.407267 2.714800 3.428980 2.152411 7 C 2.882318 2.448727 2.637185 3.968262 3.410989 8 H 3.401403 2.148249 3.790028 4.300453 2.443441 9 H 3.968985 3.430914 3.679915 5.054487 4.296754 10 H 2.693381 2.768329 2.062374 3.728146 3.840171 11 C 2.855949 3.099591 2.596440 3.690631 4.002937 12 C 2.076810 2.812737 1.988403 2.604099 3.607185 13 H 3.682544 4.030659 3.151386 4.510587 5.001226 14 H 3.253842 3.042120 3.258301 4.131896 3.796830 15 H 1.993878 2.560222 2.424494 2.256700 3.066526 16 H 2.559014 3.623226 2.194425 2.811999 4.417936 6 7 8 9 10 6 C 0.000000 7 C 1.384283 0.000000 8 H 1.089089 2.134355 0.000000 9 H 2.152916 1.087467 2.465114 0.000000 10 H 2.156780 1.084215 3.086288 1.813952 0.000000 11 C 2.820864 2.177172 3.633343 2.778284 2.173539 12 C 3.186013 2.978043 4.116036 3.854993 2.761312 13 H 3.590722 2.583596 4.386633 2.900050 2.329052 14 H 2.499778 2.087707 3.039134 2.488471 2.577790 15 H 3.242423 3.466709 4.039251 4.386901 3.478265 16 H 4.101122 3.755274 5.096844 4.614866 3.257219 11 12 13 14 15 11 C 0.000000 12 C 1.385866 0.000000 13 H 1.085906 2.159528 0.000000 14 H 1.069275 2.134905 1.833844 0.000000 15 H 2.146184 1.071846 3.094828 2.479963 0.000000 16 H 2.158302 1.087339 2.511239 3.092419 1.824323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010522 1.449524 0.452892 2 6 0 -1.097814 0.982860 -0.228101 3 1 0 0.429135 0.890028 1.268391 4 1 0 0.304872 2.494813 0.416570 5 1 0 -1.651364 1.663066 -0.872723 6 6 0 -1.458747 -0.377270 -0.214847 7 6 0 -0.718135 -1.339169 0.450347 8 1 0 -2.286707 -0.696183 -0.846426 9 1 0 -0.999443 -2.388460 0.400946 10 1 0 -0.135533 -1.092555 1.330847 11 6 0 1.293970 -0.987220 -0.303074 12 6 0 1.642947 0.350850 -0.211370 13 1 0 1.825641 -1.748772 0.259560 14 1 0 0.674569 -1.328931 -1.104900 15 1 0 1.352301 1.052672 -0.967561 16 1 0 2.450073 0.676876 0.440214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5066593 3.7398946 2.3322403 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5810563865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997701 0.005283 0.003892 -0.067446 Ang= 7.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512321613 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D+02 5.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D+01 6.56D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D-02 6.30D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-04 1.64D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.96D-08 3.64D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.89D-11 8.99D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.016254393 -0.002529462 -0.000701238 2 6 -0.008087471 0.003404558 -0.003580633 3 1 -0.021609812 0.001600152 0.003067226 4 1 0.001751985 0.000637581 -0.000089668 5 1 0.001217144 -0.000378580 0.000026365 6 6 -0.006204468 0.002783230 0.001421797 7 6 -0.018777847 -0.005852132 0.003972489 8 1 0.003045761 -0.000455880 0.000082110 9 1 0.004982943 0.000262028 0.000249525 10 1 -0.009353276 0.004183171 -0.002112902 11 6 0.010695996 0.002950435 -0.003070736 12 6 0.016306615 0.002801309 0.000435037 13 1 -0.000556363 -0.000185902 0.000620901 14 1 0.021917558 -0.003559327 0.000139353 15 1 0.023801697 -0.005571053 0.000567125 16 1 -0.002876068 -0.000090126 -0.001026751 ------------------------------------------------------------------- Cartesian Forces: Max 0.023801697 RMS 0.007835902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015967821 RMS 0.003209982 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03116 0.00000 0.00175 0.00708 0.01129 Eigenvalues --- 0.01257 0.01392 0.01468 0.01541 0.01684 Eigenvalues --- 0.01743 0.02001 0.02182 0.02254 0.02971 Eigenvalues --- 0.03147 0.03748 0.04093 0.04155 0.04369 Eigenvalues --- 0.04697 0.04940 0.05147 0.06662 0.08961 Eigenvalues --- 0.12243 0.12475 0.15680 0.30354 0.33322 Eigenvalues --- 0.33552 0.34917 0.35495 0.35665 0.35869 Eigenvalues --- 0.36056 0.36267 0.36338 0.36597 0.43988 Eigenvalues --- 0.44228 0.497371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 A41 D52 D59 1 0.44250 0.38380 0.19291 0.19200 -0.18937 A25 A13 D56 A7 A36 1 -0.18919 0.18058 0.18049 -0.18035 -0.17751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03525 -0.06852 -0.00170 -0.03116 2 R2 -0.00982 0.00777 0.00068 0.00000 3 R3 -0.00124 0.00084 0.00061 0.00175 4 R4 0.02690 0.38380 -0.00313 0.00708 5 R5 0.32456 0.05035 -0.00232 0.01129 6 R6 -0.00255 0.00082 -0.00810 0.01257 7 R7 -0.04501 0.08047 -0.00190 0.01392 8 R8 0.31765 0.04227 0.01032 0.01468 9 R9 0.03483 -0.07095 -0.00718 0.01541 10 R10 -0.00223 0.00074 -0.00238 0.01684 11 R11 -0.00080 0.00027 -0.00745 0.01743 12 R12 -0.00315 -0.00796 -0.00362 0.02001 13 R13 -0.08927 0.44250 0.01338 0.02182 14 R14 0.29904 0.08084 0.00646 0.02254 15 R15 0.04871 -0.09580 0.01438 0.02971 16 R16 -0.00249 0.00197 0.00791 0.03147 17 R17 -0.00524 0.01058 -0.00086 0.03748 18 R18 -0.00977 0.00913 -0.01002 0.04093 19 R19 -0.00180 0.00260 -0.00184 0.04155 20 A1 -0.01901 0.02735 -0.00016 0.04369 21 A2 -0.01419 0.00631 0.00789 0.04697 22 A3 0.01292 0.00163 -0.01109 0.04940 23 A4 0.03381 0.02003 -0.01120 0.05147 24 A5 -0.00754 0.01194 -0.00195 0.06662 25 A6 0.14860 -0.14530 0.00556 0.08961 26 A7 0.12355 -0.18035 -0.00118 0.12243 27 A8 -0.02443 -0.00323 -0.00031 0.12475 28 A9 -0.03233 0.01547 -0.00026 0.15680 29 A10 0.00296 -0.00541 -0.00065 0.30354 30 A11 -0.02259 0.03140 -0.00106 0.33322 31 A12 0.01692 -0.02500 0.00093 0.33552 32 A13 -0.12747 0.18058 -0.00466 0.34917 33 A14 -0.02015 0.03273 -0.00096 0.35495 34 A15 0.01554 -0.02508 -0.00295 0.35665 35 A16 0.00122 -0.00552 0.00062 0.35869 36 A17 -0.01897 0.01294 0.00169 0.36056 37 A18 -0.04221 0.02574 0.00059 0.36267 38 A19 0.04846 -0.01786 0.00094 0.36338 39 A20 0.05588 0.00769 0.00086 0.36597 40 A21 -0.00306 0.02128 -0.00025 0.43988 41 A22 -0.08179 0.02159 0.00255 0.44228 42 A23 -0.09539 0.04050 0.00090 0.49737 43 A24 0.19218 -0.15012 0.000001000.00000 44 A25 0.18552 -0.18919 0.000001000.00000 45 A26 -0.05349 0.00721 0.000001000.00000 46 A27 -0.00446 -0.00751 0.000001000.00000 47 A28 0.18988 -0.15480 0.000001000.00000 48 A29 -0.02364 0.02122 0.000001000.00000 49 A30 0.00441 0.01649 0.000001000.00000 50 A31 -0.01080 0.00077 0.000001000.00000 51 A32 0.01923 -0.01966 0.000001000.00000 52 A33 0.15247 -0.14193 0.000001000.00000 53 A34 -0.03355 0.00435 0.000001000.00000 54 A35 0.03331 0.00819 0.000001000.00000 55 A36 0.12797 -0.17751 0.000001000.00000 56 A37 -0.04051 0.02197 0.000001000.00000 57 A38 -0.01444 0.01813 0.000001000.00000 58 A39 -0.02151 0.02202 0.000001000.00000 59 A40 -0.00283 0.00593 0.000001000.00000 60 A41 -0.18293 0.19291 0.000001000.00000 61 A42 -0.13075 0.17669 0.000001000.00000 62 D1 -0.18054 0.15281 0.000001000.00000 63 D2 -0.20897 0.16194 0.000001000.00000 64 D3 -0.03514 -0.01064 0.000001000.00000 65 D4 -0.06358 -0.00150 0.000001000.00000 66 D5 -0.00211 -0.01245 0.000001000.00000 67 D6 -0.03055 -0.00332 0.000001000.00000 68 D7 -0.01571 -0.04253 0.000001000.00000 69 D8 -0.04415 -0.03339 0.000001000.00000 70 D9 0.10187 -0.08498 0.000001000.00000 71 D10 -0.03521 0.06663 0.000001000.00000 72 D11 -0.01414 0.00047 0.000001000.00000 73 D12 0.01742 0.01861 0.000001000.00000 74 D13 0.03064 0.01176 0.000001000.00000 75 D14 0.05441 0.00079 0.000001000.00000 76 D15 0.01767 0.02426 0.000001000.00000 77 D16 0.03089 0.01741 0.000001000.00000 78 D17 0.05466 0.00644 0.000001000.00000 79 D18 0.04294 0.01184 0.000001000.00000 80 D19 0.05616 0.00500 0.000001000.00000 81 D20 0.07993 -0.00598 0.000001000.00000 82 D21 0.02177 0.01300 0.000001000.00000 83 D22 0.04396 0.00041 0.000001000.00000 84 D23 0.03847 0.00336 0.000001000.00000 85 D24 0.01441 0.01356 0.000001000.00000 86 D25 0.04608 -0.00578 0.000001000.00000 87 D26 -0.01467 0.02379 0.000001000.00000 88 D27 0.01699 0.00445 0.000001000.00000 89 D28 0.00810 0.03513 0.000001000.00000 90 D29 0.04452 0.00066 0.000001000.00000 91 D30 0.03532 0.00966 0.000001000.00000 92 D31 0.03172 -0.01053 0.000001000.00000 93 D32 0.19976 -0.17199 0.000001000.00000 94 D33 -0.04935 0.01189 0.000001000.00000 95 D34 -0.04777 0.04255 0.000001000.00000 96 D35 0.00084 0.00761 0.000001000.00000 97 D36 0.16888 -0.15384 0.000001000.00000 98 D37 -0.08023 0.03004 0.000001000.00000 99 D38 -0.07865 0.06069 0.000001000.00000 100 D39 0.04480 -0.03985 0.000001000.00000 101 D40 -0.01449 -0.01544 0.000001000.00000 102 D41 -0.02144 -0.01486 0.000001000.00000 103 D42 0.00346 -0.02266 0.000001000.00000 104 D43 -0.05583 0.00174 0.000001000.00000 105 D44 -0.06278 0.00233 0.000001000.00000 106 D45 0.07666 -0.05374 0.000001000.00000 107 D46 0.01737 -0.02933 0.000001000.00000 108 D47 0.01042 -0.02875 0.000001000.00000 109 D48 0.00264 -0.02075 0.000001000.00000 110 D49 -0.01509 -0.00304 0.000001000.00000 111 D50 0.00134 -0.02057 0.000001000.00000 112 D51 -0.02632 0.01636 0.000001000.00000 113 D52 -0.21518 0.19200 0.000001000.00000 114 D53 -0.07204 0.02141 0.000001000.00000 115 D54 0.04376 0.00485 0.000001000.00000 116 D55 0.02923 -0.02457 0.000001000.00000 117 D56 -0.14509 0.18049 0.000001000.00000 118 D57 -0.00195 0.00991 0.000001000.00000 119 D58 0.17387 -0.15995 0.000001000.00000 120 D59 0.15934 -0.18937 0.000001000.00000 121 D60 -0.01498 0.01569 0.000001000.00000 122 D61 0.12816 -0.15490 0.000001000.00000 123 D62 -0.03375 0.07456 0.000001000.00000 124 D63 0.09260 -0.08579 0.000001000.00000 125 D64 -0.01449 0.00063 0.000001000.00000 126 D65 0.10939 -0.10504 0.000001000.00000 127 D66 -0.02916 0.05900 0.000001000.00000 RFO step: Lambda0=9.288135447D-05 Lambda=-2.41899845D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02049127 RMS(Int)= 0.00022577 Iteration 2 RMS(Cart)= 0.00019716 RMS(Int)= 0.00012252 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 0.00313 0.00000 -0.00417 -0.00426 2.60735 R2 2.02942 -0.00057 0.00000 0.00195 0.00177 2.03119 R3 2.05328 -0.00003 0.00000 0.00009 0.00009 2.05337 R4 3.92460 0.00968 0.00000 0.09745 0.09756 4.02216 R5 3.76788 0.01597 0.00000 0.15439 0.15443 3.92232 R6 2.05680 -0.00022 0.00000 0.00009 0.00009 2.05688 R7 2.65935 -0.00274 0.00000 0.00474 0.00462 2.66397 R8 3.75754 0.01497 0.00000 0.14009 0.14014 3.89768 R9 2.61592 0.00136 0.00000 -0.00508 -0.00512 2.61079 R10 2.05808 -0.00018 0.00000 0.00004 0.00004 2.05812 R11 2.05502 0.00001 0.00000 0.00003 0.00003 2.05504 R12 2.04887 -0.00069 0.00000 -0.00067 -0.00067 2.04820 R13 4.11426 0.00894 0.00000 0.08063 0.08064 4.19490 R14 3.94520 0.01577 0.00000 0.14453 0.14459 4.08979 R15 2.61891 0.00176 0.00000 -0.00699 -0.00687 2.61204 R16 2.05206 -0.00015 0.00000 0.00021 0.00021 2.05227 R17 2.02064 -0.00113 0.00000 0.00441 0.00435 2.02499 R18 2.02550 -0.00057 0.00000 0.00310 0.00296 2.02846 R19 2.05477 -0.00012 0.00000 -0.00025 -0.00025 2.05452 A1 2.10699 -0.00036 0.00000 -0.00232 -0.00232 2.10468 A2 2.12426 -0.00006 0.00000 -0.00034 -0.00047 2.12379 A3 1.86934 0.00044 0.00000 -0.00740 -0.00733 1.86201 A4 1.69253 0.00113 0.00000 -0.00076 -0.00080 1.69173 A5 2.00533 -0.00029 0.00000 0.00049 0.00060 2.00593 A6 1.22481 0.00338 0.00000 0.02798 0.02780 1.25262 A7 1.74667 0.00153 0.00000 0.01194 0.01204 1.75871 A8 1.86012 -0.00138 0.00000 -0.00983 -0.00984 1.85028 A9 1.55615 -0.00049 0.00000 -0.00424 -0.00433 1.55183 A10 2.08138 -0.00001 0.00000 -0.00029 -0.00028 2.08110 A11 2.12635 -0.00058 0.00000 0.00029 0.00014 2.12648 A12 2.07049 0.00043 0.00000 -0.00170 -0.00170 2.06879 A13 1.38381 -0.00158 0.00000 -0.01250 -0.01264 1.37118 A14 2.13993 -0.00068 0.00000 -0.00089 -0.00098 2.13895 A15 2.06296 0.00053 0.00000 -0.00079 -0.00079 2.06217 A16 2.07365 0.00000 0.00000 0.00015 0.00015 2.07380 A17 2.10627 -0.00001 0.00000 0.00103 0.00079 2.10706 A18 2.11727 -0.00128 0.00000 -0.00442 -0.00454 2.11273 A19 1.78834 0.00177 0.00000 -0.00044 -0.00043 1.78791 A20 1.56632 0.00269 0.00000 0.00693 0.00684 1.57316 A21 1.97726 -0.00021 0.00000 0.00376 0.00413 1.98139 A22 1.95987 -0.00404 0.00000 -0.02759 -0.02769 1.93217 A23 1.71475 -0.00355 0.00000 -0.02708 -0.02709 1.68766 A24 1.31569 0.00597 0.00000 0.03055 0.03057 1.34626 A25 1.81873 0.00425 0.00000 0.01843 0.01852 1.83726 A26 1.94540 -0.00306 0.00000 -0.01354 -0.01359 1.93181 A27 1.73131 0.00004 0.00000 -0.01568 -0.01570 1.71561 A28 1.23712 0.00409 0.00000 0.03678 0.03671 1.27383 A29 2.11711 -0.00015 0.00000 0.00051 0.00016 2.11728 A30 2.09907 0.00048 0.00000 0.00269 0.00288 2.10194 A31 2.03536 -0.00047 0.00000 -0.00412 -0.00397 2.03139 A32 1.91135 0.00004 0.00000 -0.00140 -0.00124 1.91011 A33 1.23038 0.00389 0.00000 0.03509 0.03491 1.26529 A34 1.80614 -0.00181 0.00000 -0.02290 -0.02298 1.78316 A35 1.72879 0.00055 0.00000 0.00389 0.00390 1.73269 A36 1.75377 0.00209 0.00000 0.01940 0.01954 1.77330 A37 1.49660 -0.00096 0.00000 -0.01730 -0.01745 1.47915 A38 2.11441 -0.00024 0.00000 -0.00232 -0.00244 2.11196 A39 2.11305 -0.00013 0.00000 0.00028 0.00006 2.11311 A40 2.01277 -0.00017 0.00000 -0.00002 0.00029 2.01306 A41 1.39933 -0.00235 0.00000 -0.02477 -0.02478 1.37455 A42 1.37984 -0.00204 0.00000 -0.01921 -0.01932 1.36052 D1 2.87704 -0.00191 0.00000 -0.00362 -0.00358 2.87346 D2 -0.37302 -0.00364 0.00000 -0.02216 -0.02215 -0.39516 D3 0.07519 0.00068 0.00000 0.00397 0.00395 0.07914 D4 3.10832 -0.00105 0.00000 -0.01456 -0.01462 3.09370 D5 -2.06728 0.00224 0.00000 0.02491 0.02475 -2.04253 D6 0.96585 0.00051 0.00000 0.00637 0.00618 0.97203 D7 -1.55390 0.00057 0.00000 0.00953 0.00966 -1.54424 D8 1.47923 -0.00117 0.00000 -0.00901 -0.00891 1.47032 D9 1.72084 0.00248 0.00000 0.00709 0.00706 1.72790 D10 -1.73862 0.00010 0.00000 -0.00012 -0.00014 -1.73876 D11 -0.10169 0.00022 0.00000 0.00092 0.00088 -0.10081 D12 -0.75055 -0.00047 0.00000 -0.00601 -0.00596 -0.75651 D13 1.29446 0.00010 0.00000 -0.00062 -0.00049 1.29396 D14 -3.02630 0.00088 0.00000 0.00984 0.00969 -3.01662 D15 1.29514 -0.00043 0.00000 -0.00218 -0.00219 1.29295 D16 -2.94304 0.00014 0.00000 0.00320 0.00328 -2.93976 D17 -0.98061 0.00092 0.00000 0.01366 0.01346 -0.96715 D18 -3.04940 0.00024 0.00000 0.00605 0.00596 -3.04345 D19 -1.00440 0.00081 0.00000 0.01144 0.01142 -0.99297 D20 0.95803 0.00158 0.00000 0.02190 0.02160 0.97963 D21 -1.95696 0.00007 0.00000 0.00494 0.00493 -1.95204 D22 0.18961 0.00042 0.00000 0.00540 0.00544 0.19505 D23 2.19939 0.00013 0.00000 0.00589 0.00602 2.20542 D24 -0.02616 0.00067 0.00000 0.00703 0.00702 -0.01914 D25 -3.04258 0.00215 0.00000 0.02142 0.02144 -3.02114 D26 3.00762 -0.00108 0.00000 -0.01131 -0.01134 2.99629 D27 -0.00880 0.00040 0.00000 0.00307 0.00308 -0.00572 D28 -1.97751 -0.00011 0.00000 0.00116 0.00104 -1.97648 D29 0.19024 0.00048 0.00000 0.00615 0.00620 0.19643 D30 2.19716 0.00015 0.00000 0.00328 0.00339 2.20055 D31 -3.09061 0.00131 0.00000 0.01393 0.01402 -3.07659 D32 0.50438 0.00529 0.00000 0.01201 0.01202 0.51640 D33 -0.89757 -0.00261 0.00000 -0.02315 -0.02310 -0.92067 D34 -1.35492 -0.00122 0.00000 -0.01341 -0.01340 -1.36831 D35 -0.07492 -0.00014 0.00000 -0.00061 -0.00055 -0.07547 D36 -2.76311 0.00384 0.00000 -0.00253 -0.00256 -2.76567 D37 2.11811 -0.00406 0.00000 -0.03768 -0.03767 2.08045 D38 1.66077 -0.00267 0.00000 -0.02795 -0.02797 1.63281 D39 0.87375 0.00149 0.00000 0.01111 0.01104 0.88479 D40 3.12504 -0.00028 0.00000 -0.00540 -0.00526 3.11978 D41 -1.14923 -0.00073 0.00000 -0.00434 -0.00429 -1.15352 D42 -3.12393 0.00015 0.00000 -0.00580 -0.00563 -3.12956 D43 -0.87264 -0.00162 0.00000 -0.02231 -0.02193 -0.89457 D44 1.13627 -0.00207 0.00000 -0.02125 -0.02096 1.11531 D45 -1.21187 0.00249 0.00000 0.01237 0.01215 -1.19972 D46 1.03942 0.00072 0.00000 -0.00414 -0.00415 1.03527 D47 3.04834 0.00028 0.00000 -0.00308 -0.00318 3.04515 D48 2.04216 0.00015 0.00000 -0.00395 -0.00395 2.03821 D49 -2.12930 0.00029 0.00000 -0.00397 -0.00421 -2.13351 D50 -0.09308 0.00003 0.00000 -0.00425 -0.00438 -0.09746 D51 -0.08801 0.00015 0.00000 0.00125 0.00123 -0.08678 D52 -1.45773 -0.00445 0.00000 -0.03928 -0.03917 -1.49689 D53 2.00906 -0.00243 0.00000 -0.03170 -0.03162 1.97744 D54 -2.11446 0.00287 0.00000 0.03433 0.03421 -2.08025 D55 -1.59654 0.00111 0.00000 0.01939 0.01956 -1.57698 D56 2.79901 -0.00173 0.00000 -0.00619 -0.00619 2.79282 D57 -0.01739 0.00029 0.00000 0.00139 0.00136 -0.01603 D58 1.30382 0.00358 0.00000 0.03891 0.03877 1.34258 D59 1.82174 0.00182 0.00000 0.02396 0.02412 1.84586 D60 -0.06590 -0.00102 0.00000 -0.00162 -0.00163 -0.06753 D61 -2.88230 0.00100 0.00000 0.00596 0.00592 -2.87638 D62 -1.81944 0.00160 0.00000 -0.00241 -0.00264 -1.82208 D63 1.58629 0.00224 0.00000 0.00130 0.00113 1.58742 D64 -0.10210 0.00020 0.00000 0.00069 0.00063 -0.10147 D65 1.77212 0.00223 0.00000 0.01799 0.01807 1.79019 D66 -1.67705 0.00032 0.00000 0.01090 0.01093 -1.66612 Item Value Threshold Converged? Maximum Force 0.015968 0.000450 NO RMS Force 0.003210 0.000300 NO Maximum Displacement 0.108059 0.001800 NO RMS Displacement 0.020511 0.001200 NO Predicted change in Energy=-9.787793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286198 -0.374818 1.378498 2 6 0 -0.286025 0.769876 0.608181 3 1 0 -0.628788 -1.308458 0.970736 4 1 0 -0.256747 -0.332343 2.463864 5 1 0 -0.180683 1.737937 1.094492 6 6 0 -0.266819 0.718305 -0.800457 7 6 0 -0.224730 -0.472181 -1.500253 8 1 0 -0.152376 1.653142 -1.347400 9 1 0 -0.150171 -0.476612 -2.585165 10 1 0 -0.663310 -1.375835 -1.093049 11 6 0 1.518865 -1.500835 -0.589513 12 6 0 1.415981 -1.508468 0.788865 13 1 0 1.475199 -2.421530 -1.163834 14 1 0 1.895859 -0.637906 -1.100892 15 1 0 1.766856 -0.679883 1.374145 16 1 0 1.273417 -2.437221 1.335777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379751 0.000000 3 H 1.074859 2.137383 0.000000 4 H 1.086596 2.158542 1.822264 0.000000 5 H 2.134368 1.088456 3.081661 2.483350 0.000000 6 C 2.437855 1.409712 2.715863 3.429250 2.153578 7 C 2.881052 2.447847 2.639774 3.966711 3.408703 8 H 3.400155 2.149958 3.791015 4.298695 2.443528 9 H 3.967303 3.430692 3.683134 5.052214 4.294768 10 H 2.693101 2.764164 2.065172 3.729048 3.835862 11 C 2.898143 3.138189 2.661541 3.720388 4.026659 12 C 2.128437 2.849619 2.062562 2.643277 3.630688 13 H 3.708774 4.053027 3.197199 4.530401 5.014295 14 H 3.313302 3.108602 3.333936 4.175473 3.844004 15 H 2.075600 2.627323 2.509373 2.324487 3.117205 16 H 2.586065 3.639606 2.241817 2.836282 4.427705 6 7 8 9 10 6 C 0.000000 7 C 1.381572 0.000000 8 H 1.089112 2.132040 0.000000 9 H 2.150957 1.087481 2.463314 0.000000 10 H 2.151334 1.083863 3.082280 1.816130 0.000000 11 C 2.856177 2.219843 3.648974 2.795952 2.243003 12 C 3.211896 3.000980 4.125427 3.860264 2.807604 13 H 3.609049 2.608237 4.391543 2.905980 2.381536 14 H 2.570359 2.164221 3.083007 2.532849 2.663447 15 H 3.289325 3.503101 4.066112 4.403686 3.532294 16 H 4.110130 3.761502 5.095429 4.609163 3.282780 11 12 13 14 15 11 C 0.000000 12 C 1.382233 0.000000 13 H 1.086016 2.156437 0.000000 14 H 1.071579 2.135262 1.833639 0.000000 15 H 2.142758 1.073415 3.091882 2.478753 0.000000 16 H 2.154949 1.087208 2.507792 3.092302 1.825703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095370 1.456963 0.457344 2 6 0 -1.160084 0.924193 -0.239975 3 1 0 0.326611 0.932999 1.295624 4 1 0 0.144984 2.515619 0.410767 5 1 0 -1.730281 1.564499 -0.910512 6 6 0 -1.440841 -0.457221 -0.227305 7 6 0 -0.662209 -1.367775 0.460711 8 1 0 -2.223477 -0.828627 -0.887383 9 1 0 -0.870366 -2.433507 0.401557 10 1 0 -0.128055 -1.080506 1.358995 11 6 0 1.376235 -0.922975 -0.297313 12 6 0 1.646113 0.429685 -0.207623 13 1 0 1.925583 -1.648593 0.295247 14 1 0 0.812578 -1.310468 -1.122189 15 1 0 1.351920 1.105186 -0.988243 16 1 0 2.407433 0.806181 0.471099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4757864 3.6435673 2.2998897 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2714678310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 0.002710 0.005931 -0.027578 Ang= 3.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522154976 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D+02 5.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.00D-02 6.51D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.87D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.013792290 -0.001522599 -0.000529864 2 6 -0.006395248 0.002051938 -0.001764951 3 1 -0.016604023 0.000797356 0.002549086 4 1 0.001445408 0.000765614 -0.000083019 5 1 0.001185020 -0.000254429 -0.000031747 6 6 -0.004344202 0.001729198 0.000423195 7 6 -0.016246698 -0.004109065 0.002270277 8 1 0.002849572 -0.000353500 0.000192050 9 1 0.003845591 0.000499573 0.000268609 10 1 -0.005972871 0.002698944 -0.001414123 11 6 0.007761979 0.002471721 -0.001520075 12 6 0.014150855 0.002508579 -0.000535666 13 1 -0.001211081 -0.000100428 0.000417162 14 1 0.017471006 -0.002800438 0.000037805 15 1 0.018574840 -0.004367957 0.000604480 16 1 -0.002717857 -0.000014510 -0.000883219 ------------------------------------------------------------------- Cartesian Forces: Max 0.018574840 RMS 0.006237118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012620295 RMS 0.002460220 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02767 0.00047 0.00257 0.00705 0.01112 Eigenvalues --- 0.01272 0.01344 0.01419 0.01539 0.01640 Eigenvalues --- 0.01681 0.01952 0.02052 0.02179 0.02922 Eigenvalues --- 0.03079 0.03737 0.03882 0.03977 0.04299 Eigenvalues --- 0.04681 0.04754 0.05016 0.06533 0.08649 Eigenvalues --- 0.12225 0.12461 0.15555 0.30515 0.33334 Eigenvalues --- 0.33558 0.34885 0.35483 0.35673 0.35922 Eigenvalues --- 0.36072 0.36269 0.36370 0.36673 0.44579 Eigenvalues --- 0.44735 0.501641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D52 A41 D59 1 0.44994 0.39464 0.19024 0.18712 -0.18649 D56 A25 A13 A7 A36 1 0.18227 -0.17965 0.17902 -0.17800 -0.17584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03303 -0.06600 0.00015 -0.02767 2 R2 -0.00935 0.00614 0.00076 0.00047 3 R3 -0.00142 0.00059 0.00031 0.00257 4 R4 0.03580 0.39464 -0.00309 0.00705 5 R5 0.33031 0.06272 -0.00230 0.01112 6 R6 -0.00265 0.00080 -0.00940 0.01272 7 R7 -0.04166 0.07811 0.00896 0.01344 8 R8 0.32173 0.05448 -0.00498 0.01419 9 R9 0.03220 -0.06797 -0.00447 0.01539 10 R10 -0.00238 0.00075 -0.00222 0.01640 11 R11 -0.00105 -0.00003 -0.00470 0.01681 12 R12 -0.00328 -0.00622 -0.00816 0.01952 13 R13 -0.07670 0.44994 0.00966 0.02052 14 R14 0.30307 0.09669 0.00479 0.02179 15 R15 0.04626 -0.09044 0.00994 0.02922 16 R16 -0.00252 0.00201 -0.00306 0.03079 17 R17 -0.00383 0.00837 0.00149 0.03737 18 R18 -0.00856 0.00743 0.00432 0.03882 19 R19 -0.00202 0.00236 0.00796 0.03977 20 A1 -0.01827 0.02783 0.00047 0.04299 21 A2 -0.01624 0.00666 -0.00836 0.04681 22 A3 0.01245 -0.00065 -0.00351 0.04754 23 A4 0.03554 0.01587 0.00494 0.05016 24 A5 -0.00631 0.01257 -0.00138 0.06533 25 A6 0.14691 -0.14549 0.00353 0.08649 26 A7 0.12002 -0.17800 -0.00074 0.12225 27 A8 -0.02443 -0.00182 -0.00025 0.12461 28 A9 -0.03353 0.01638 -0.00007 0.15555 29 A10 0.00155 -0.00533 -0.00035 0.30515 30 A11 -0.01887 0.03160 0.00059 0.33334 31 A12 0.01407 -0.02483 0.00029 0.33558 32 A13 -0.12483 0.17902 -0.00279 0.34885 33 A14 -0.01713 0.03217 -0.00052 0.35483 34 A15 0.01331 -0.02468 -0.00180 0.35673 35 A16 0.00015 -0.00484 0.00031 0.35922 36 A17 -0.02007 0.01439 0.00089 0.36072 37 A18 -0.04185 0.02495 0.00030 0.36269 38 A19 0.04625 -0.01921 0.00066 0.36370 39 A20 0.05723 0.00467 0.00037 0.36673 40 A21 0.00109 0.02012 -0.00004 0.44579 41 A22 -0.08203 0.01742 0.00148 0.44735 42 A23 -0.09634 0.03502 0.00070 0.50164 43 A24 0.18754 -0.14339 0.000001000.00000 44 A25 0.17730 -0.17965 0.000001000.00000 45 A26 -0.05101 0.00508 0.000001000.00000 46 A27 -0.00715 -0.00747 0.000001000.00000 47 A28 0.18699 -0.15168 0.000001000.00000 48 A29 -0.02551 0.02017 0.000001000.00000 49 A30 0.00588 0.01789 0.000001000.00000 50 A31 -0.01035 0.00111 0.000001000.00000 51 A32 0.02027 -0.01878 0.000001000.00000 52 A33 0.15171 -0.14222 0.000001000.00000 53 A34 -0.03589 0.00282 0.000001000.00000 54 A35 0.03645 0.00749 0.000001000.00000 55 A36 0.12566 -0.17584 0.000001000.00000 56 A37 -0.04403 0.01967 0.000001000.00000 57 A38 -0.01541 0.02011 0.000001000.00000 58 A39 -0.02286 0.02143 0.000001000.00000 59 A40 -0.00084 0.00618 0.000001000.00000 60 A41 -0.17689 0.18712 0.000001000.00000 61 A42 -0.12869 0.17464 0.000001000.00000 62 D1 -0.18383 0.15287 0.000001000.00000 63 D2 -0.21292 0.16438 0.000001000.00000 64 D3 -0.04202 -0.01171 0.000001000.00000 65 D4 -0.07112 -0.00020 0.000001000.00000 66 D5 -0.00765 -0.01347 0.000001000.00000 67 D6 -0.03675 -0.00196 0.000001000.00000 68 D7 -0.02197 -0.04206 0.000001000.00000 69 D8 -0.05107 -0.03055 0.000001000.00000 70 D9 0.09942 -0.08693 0.000001000.00000 71 D10 -0.03501 0.06574 0.000001000.00000 72 D11 -0.01668 0.00174 0.000001000.00000 73 D12 0.01960 0.01798 0.000001000.00000 74 D13 0.03503 0.00956 0.000001000.00000 75 D14 0.05837 0.00110 0.000001000.00000 76 D15 0.02194 0.02352 0.000001000.00000 77 D16 0.03737 0.01510 0.000001000.00000 78 D17 0.06071 0.00665 0.000001000.00000 79 D18 0.04732 0.01141 0.000001000.00000 80 D19 0.06275 0.00299 0.000001000.00000 81 D20 0.08608 -0.00547 0.000001000.00000 82 D21 0.02629 0.01207 0.000001000.00000 83 D22 0.05015 -0.00157 0.000001000.00000 84 D23 0.04519 0.00236 0.000001000.00000 85 D24 0.01914 0.01547 0.000001000.00000 86 D25 0.04979 -0.00617 0.000001000.00000 87 D26 -0.01061 0.02824 0.000001000.00000 88 D27 0.02003 0.00659 0.000001000.00000 89 D28 0.01177 0.03390 0.000001000.00000 90 D29 0.05100 -0.00142 0.000001000.00000 91 D30 0.04127 0.00960 0.000001000.00000 92 D31 0.03501 -0.00937 0.000001000.00000 93 D32 0.19320 -0.16929 0.000001000.00000 94 D33 -0.04811 0.00689 0.000001000.00000 95 D34 -0.04470 0.03550 0.000001000.00000 96 D35 0.00517 0.01092 0.000001000.00000 97 D36 0.16335 -0.14899 0.000001000.00000 98 D37 -0.07796 0.02718 0.000001000.00000 99 D38 -0.07454 0.05579 0.000001000.00000 100 D39 0.03832 -0.03644 0.000001000.00000 101 D40 -0.02035 -0.01480 0.000001000.00000 102 D41 -0.02599 -0.01426 0.000001000.00000 103 D42 -0.00459 -0.02125 0.000001000.00000 104 D43 -0.06325 0.00039 0.000001000.00000 105 D44 -0.06890 0.00093 0.000001000.00000 106 D45 0.06460 -0.04702 0.000001000.00000 107 D46 0.00593 -0.02538 0.000001000.00000 108 D47 0.00029 -0.02485 0.000001000.00000 109 D48 -0.00289 -0.02095 0.000001000.00000 110 D49 -0.02228 -0.00320 0.000001000.00000 111 D50 -0.00863 -0.01712 0.000001000.00000 112 D51 -0.02257 0.01512 0.000001000.00000 113 D52 -0.21109 0.19024 0.000001000.00000 114 D53 -0.07076 0.01811 0.000001000.00000 115 D54 0.04735 0.00714 0.000001000.00000 116 D55 0.03274 -0.02090 0.000001000.00000 117 D56 -0.14116 0.18227 0.000001000.00000 118 D57 -0.00083 0.01014 0.000001000.00000 119 D58 0.17555 -0.15844 0.000001000.00000 120 D59 0.16093 -0.18649 0.000001000.00000 121 D60 -0.01297 0.01669 0.000001000.00000 122 D61 0.12737 -0.15545 0.000001000.00000 123 D62 -0.03800 0.07708 0.000001000.00000 124 D63 0.08666 -0.08347 0.000001000.00000 125 D64 -0.01728 0.00215 0.000001000.00000 126 D65 0.10962 -0.10357 0.000001000.00000 127 D66 -0.02693 0.06183 0.000001000.00000 RFO step: Lambda0=8.202681330D-07 Lambda=-1.83407469D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02018102 RMS(Int)= 0.00025603 Iteration 2 RMS(Cart)= 0.00022131 RMS(Int)= 0.00011766 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60735 0.00179 0.00000 -0.00230 -0.00236 2.60499 R2 2.03119 -0.00021 0.00000 0.00253 0.00243 2.03362 R3 2.05337 -0.00002 0.00000 0.00009 0.00009 2.05346 R4 4.02216 0.00768 0.00000 0.08227 0.08232 4.10449 R5 3.92232 0.01262 0.00000 0.15770 0.15770 4.08001 R6 2.05688 -0.00013 0.00000 0.00014 0.00014 2.05703 R7 2.66397 -0.00144 0.00000 0.00296 0.00285 2.66682 R8 3.89768 0.01174 0.00000 0.13991 0.13996 4.03764 R9 2.61079 0.00072 0.00000 -0.00307 -0.00312 2.60767 R10 2.05812 -0.00010 0.00000 0.00005 0.00005 2.05817 R11 2.05504 0.00000 0.00000 -0.00009 -0.00009 2.05495 R12 2.04820 -0.00036 0.00000 -0.00020 -0.00020 2.04801 R13 4.19490 0.00681 0.00000 0.06159 0.06159 4.25648 R14 4.08979 0.01228 0.00000 0.14527 0.14528 4.23507 R15 2.61204 0.00099 0.00000 -0.00384 -0.00372 2.60832 R16 2.05227 -0.00009 0.00000 0.00015 0.00015 2.05242 R17 2.02499 -0.00054 0.00000 0.00443 0.00449 2.02948 R18 2.02846 -0.00022 0.00000 0.00331 0.00329 2.03175 R19 2.05452 -0.00008 0.00000 -0.00031 -0.00031 2.05422 A1 2.10468 -0.00026 0.00000 -0.00222 -0.00218 2.10250 A2 2.12379 -0.00008 0.00000 -0.00167 -0.00182 2.12196 A3 1.86201 0.00009 0.00000 -0.01062 -0.01061 1.85140 A4 1.69173 0.00060 0.00000 -0.00470 -0.00472 1.68701 A5 2.00593 -0.00015 0.00000 0.00045 0.00050 2.00643 A6 1.25262 0.00257 0.00000 0.03412 0.03404 1.28665 A7 1.75871 0.00121 0.00000 0.01964 0.01965 1.77836 A8 1.85028 -0.00096 0.00000 -0.00818 -0.00825 1.84203 A9 1.55183 -0.00036 0.00000 -0.00410 -0.00414 1.54768 A10 2.08110 0.00003 0.00000 -0.00026 -0.00028 2.08082 A11 2.12648 -0.00040 0.00000 -0.00008 -0.00021 2.12628 A12 2.06879 0.00022 0.00000 -0.00175 -0.00177 2.06702 A13 1.37118 -0.00127 0.00000 -0.02078 -0.02085 1.35032 A14 2.13895 -0.00040 0.00000 -0.00116 -0.00125 2.13770 A15 2.06217 0.00029 0.00000 -0.00072 -0.00073 2.06144 A16 2.07380 -0.00003 0.00000 0.00007 0.00007 2.07387 A17 2.10706 0.00000 0.00000 0.00030 0.00004 2.10709 A18 2.11273 -0.00089 0.00000 -0.00314 -0.00322 2.10951 A19 1.78791 0.00101 0.00000 -0.00299 -0.00304 1.78488 A20 1.57316 0.00166 0.00000 0.00362 0.00360 1.57676 A21 1.98139 0.00002 0.00000 0.00420 0.00454 1.98593 A22 1.93217 -0.00296 0.00000 -0.02657 -0.02672 1.90545 A23 1.68766 -0.00265 0.00000 -0.02706 -0.02701 1.66065 A24 1.34626 0.00414 0.00000 0.03015 0.03025 1.37651 A25 1.83726 0.00292 0.00000 0.01950 0.01947 1.85673 A26 1.93181 -0.00207 0.00000 -0.01157 -0.01166 1.92015 A27 1.71561 -0.00033 0.00000 -0.01961 -0.01967 1.69594 A28 1.27383 0.00321 0.00000 0.04539 0.04540 1.31923 A29 2.11728 -0.00012 0.00000 -0.00017 -0.00052 2.11675 A30 2.10194 0.00035 0.00000 0.00114 0.00120 2.10315 A31 2.03139 -0.00035 0.00000 -0.00369 -0.00346 2.02793 A32 1.91011 0.00006 0.00000 -0.00064 -0.00053 1.90958 A33 1.26529 0.00302 0.00000 0.04307 0.04298 1.30828 A34 1.78316 -0.00159 0.00000 -0.02679 -0.02693 1.75623 A35 1.73269 0.00043 0.00000 0.00338 0.00341 1.73610 A36 1.77330 0.00172 0.00000 0.02936 0.02942 1.80272 A37 1.47915 -0.00101 0.00000 -0.02271 -0.02280 1.45636 A38 2.11196 -0.00022 0.00000 -0.00287 -0.00314 2.10883 A39 2.11311 -0.00009 0.00000 -0.00066 -0.00092 2.11219 A40 2.01306 -0.00007 0.00000 0.00004 0.00047 2.01354 A41 1.37455 -0.00199 0.00000 -0.03494 -0.03483 1.33972 A42 1.36052 -0.00167 0.00000 -0.02890 -0.02891 1.33162 D1 2.87346 -0.00123 0.00000 -0.00711 -0.00707 2.86639 D2 -0.39516 -0.00264 0.00000 -0.02660 -0.02659 -0.42176 D3 0.07914 0.00048 0.00000 0.00467 0.00466 0.08379 D4 3.09370 -0.00093 0.00000 -0.01482 -0.01487 3.07883 D5 -2.04253 0.00179 0.00000 0.02686 0.02677 -2.01576 D6 0.97203 0.00038 0.00000 0.00737 0.00725 0.97928 D7 -1.54424 0.00054 0.00000 0.01273 0.01277 -1.53147 D8 1.47032 -0.00086 0.00000 -0.00676 -0.00675 1.46357 D9 1.72790 0.00157 0.00000 0.00657 0.00656 1.73446 D10 -1.73876 -0.00001 0.00000 -0.00481 -0.00483 -1.74359 D11 -0.10081 0.00013 0.00000 0.00007 0.00006 -0.10076 D12 -0.75651 -0.00042 0.00000 -0.00851 -0.00850 -0.76501 D13 1.29396 0.00005 0.00000 -0.00141 -0.00125 1.29272 D14 -3.01662 0.00067 0.00000 0.00968 0.00949 -3.00713 D15 1.29295 -0.00029 0.00000 -0.00289 -0.00296 1.28999 D16 -2.93976 0.00018 0.00000 0.00420 0.00429 -2.93547 D17 -0.96715 0.00080 0.00000 0.01529 0.01503 -0.95212 D18 -3.04345 0.00025 0.00000 0.00564 0.00553 -3.03791 D19 -0.99297 0.00071 0.00000 0.01274 0.01279 -0.98019 D20 0.97963 0.00133 0.00000 0.02383 0.02352 1.00316 D21 -1.95204 0.00015 0.00000 0.00551 0.00554 -1.94650 D22 0.19505 0.00038 0.00000 0.00701 0.00710 0.20215 D23 2.20542 0.00024 0.00000 0.00799 0.00813 2.21355 D24 -0.01914 0.00054 0.00000 0.00678 0.00678 -0.01236 D25 -3.02114 0.00170 0.00000 0.02194 0.02196 -2.99919 D26 2.99629 -0.00088 0.00000 -0.01247 -0.01249 2.98380 D27 -0.00572 0.00029 0.00000 0.00268 0.00269 -0.00303 D28 -1.97648 -0.00007 0.00000 -0.00011 -0.00023 -1.97671 D29 0.19643 0.00043 0.00000 0.00799 0.00809 0.20452 D30 2.20055 0.00016 0.00000 0.00367 0.00375 2.20431 D31 -3.07659 0.00108 0.00000 0.01376 0.01384 -3.06275 D32 0.51640 0.00332 0.00000 0.00916 0.00918 0.52558 D33 -0.92067 -0.00201 0.00000 -0.02412 -0.02415 -0.94482 D34 -1.36831 -0.00101 0.00000 -0.01560 -0.01550 -1.38381 D35 -0.07547 -0.00007 0.00000 -0.00155 -0.00151 -0.07698 D36 -2.76567 0.00217 0.00000 -0.00615 -0.00617 -2.77183 D37 2.08045 -0.00316 0.00000 -0.03943 -0.03949 2.04095 D38 1.63281 -0.00217 0.00000 -0.03091 -0.03084 1.60197 D39 0.88479 0.00109 0.00000 0.01137 0.01131 0.89610 D40 3.11978 -0.00025 0.00000 -0.00603 -0.00588 3.11390 D41 -1.15352 -0.00046 0.00000 -0.00381 -0.00382 -1.15734 D42 -3.12956 -0.00001 0.00000 -0.00636 -0.00620 -3.13576 D43 -0.89457 -0.00135 0.00000 -0.02376 -0.02339 -0.91796 D44 1.11531 -0.00157 0.00000 -0.02154 -0.02132 1.09399 D45 -1.19972 0.00163 0.00000 0.01046 0.01029 -1.18943 D46 1.03527 0.00029 0.00000 -0.00695 -0.00690 1.02837 D47 3.04515 0.00007 0.00000 -0.00472 -0.00484 3.04032 D48 2.03821 0.00003 0.00000 -0.00467 -0.00471 2.03350 D49 -2.13351 0.00006 0.00000 -0.00584 -0.00604 -2.13955 D50 -0.09746 -0.00010 0.00000 -0.00597 -0.00612 -0.10358 D51 -0.08678 0.00012 0.00000 0.00223 0.00221 -0.08458 D52 -1.49689 -0.00347 0.00000 -0.04815 -0.04811 -1.54500 D53 1.97744 -0.00208 0.00000 -0.03564 -0.03562 1.94181 D54 -2.08025 0.00238 0.00000 0.03865 0.03859 -2.04167 D55 -1.57698 0.00113 0.00000 0.02561 0.02568 -1.55130 D56 2.79282 -0.00120 0.00000 -0.01173 -0.01173 2.78109 D57 -0.01603 0.00018 0.00000 0.00078 0.00075 -0.01528 D58 1.34258 0.00295 0.00000 0.05068 0.05062 1.39321 D59 1.84586 0.00170 0.00000 0.03764 0.03772 1.88358 D60 -0.06753 -0.00063 0.00000 0.00030 0.00031 -0.06722 D61 -2.87638 0.00075 0.00000 0.01281 0.01279 -2.86359 D62 -1.82208 0.00079 0.00000 -0.01023 -0.01047 -1.83254 D63 1.58742 0.00130 0.00000 0.00073 0.00057 1.58799 D64 -0.10147 0.00011 0.00000 -0.00032 -0.00038 -0.10185 D65 1.79019 0.00176 0.00000 0.02327 0.02337 1.81356 D66 -1.66612 0.00045 0.00000 0.01135 0.01135 -1.65477 Item Value Threshold Converged? Maximum Force 0.012620 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.112545 0.001800 NO RMS Displacement 0.020210 0.001200 NO Predicted change in Energy=-7.694130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311371 -0.372110 1.380775 2 6 0 -0.306526 0.770956 0.610296 3 1 0 -0.676453 -1.300537 0.977253 4 1 0 -0.273313 -0.327163 2.465823 5 1 0 -0.184259 1.737965 1.094906 6 6 0 -0.280563 0.717943 -0.799688 7 6 0 -0.244067 -0.472891 -1.495939 8 1 0 -0.141734 1.649978 -1.345821 9 1 0 -0.151143 -0.480447 -2.579368 10 1 0 -0.699921 -1.368440 -1.090083 11 6 0 1.545216 -1.500621 -0.592778 12 6 0 1.441287 -1.507494 0.783549 13 1 0 1.478420 -2.419481 -1.167965 14 1 0 1.955416 -0.650002 -1.104212 15 1 0 1.823969 -0.690980 1.369057 16 1 0 1.275372 -2.433511 1.328188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378500 0.000000 3 H 1.076147 2.136021 0.000000 4 H 1.086645 2.156375 1.823683 0.000000 5 H 2.133142 1.088533 3.080356 2.480342 0.000000 6 C 2.437946 1.411219 2.718181 3.428682 2.153882 7 C 2.879266 2.446892 2.643602 3.964549 3.406456 8 H 3.398814 2.150866 3.793169 4.295931 2.442683 9 H 3.964863 3.429884 3.687553 5.048997 4.292172 10 H 2.692357 2.760990 2.068584 3.729708 3.832733 11 C 2.935194 3.168028 2.727791 3.746878 4.040768 12 C 2.172001 2.876840 2.136627 2.676393 3.643124 13 H 3.727084 4.065358 3.239981 4.544313 5.016916 14 H 3.375012 3.174120 3.417956 4.220972 3.888022 15 H 2.159049 2.692952 2.603302 2.394546 3.163529 16 H 2.601901 3.645049 2.283945 2.851199 4.425625 6 7 8 9 10 6 C 0.000000 7 C 1.379921 0.000000 8 H 1.089139 2.130629 0.000000 9 H 2.149453 1.087433 2.461796 0.000000 10 H 2.147833 1.083758 3.080231 1.818697 0.000000 11 C 2.880678 2.252435 3.652280 2.804448 2.303351 12 C 3.228619 3.017762 4.124294 3.860035 2.848615 13 H 3.615671 2.619875 4.383723 2.899549 2.419901 14 H 2.638865 2.241103 3.121910 2.577290 2.750848 15 H 3.334303 3.540133 4.088354 4.419893 3.588363 16 H 4.108582 3.758779 5.082656 4.595476 3.299120 11 12 13 14 15 11 C 0.000000 12 C 1.380263 0.000000 13 H 1.086096 2.154416 0.000000 14 H 1.073956 2.136179 1.833751 0.000000 15 H 2.140565 1.075157 3.089272 2.477098 0.000000 16 H 2.152490 1.087045 2.504438 3.091914 1.827305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179814 1.459281 0.462467 2 6 0 -1.204762 0.876875 -0.252057 3 1 0 0.232645 0.966076 1.325438 4 1 0 0.019473 2.525950 0.405019 5 1 0 -1.779198 1.484744 -0.948780 6 6 0 -1.421882 -0.517488 -0.239837 7 6 0 -0.619723 -1.386165 0.471586 8 1 0 -2.159420 -0.928076 -0.928080 9 1 0 -0.767553 -2.461330 0.403189 10 1 0 -0.130774 -1.069450 1.385453 11 6 0 1.436425 -0.872129 -0.290964 12 6 0 1.645486 0.489491 -0.204896 13 1 0 1.990108 -1.568204 0.332350 14 1 0 0.933668 -1.293756 -1.141168 15 1 0 1.365080 1.142065 -1.012040 16 1 0 2.361591 0.902793 0.500825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455154 3.5700730 2.2769568 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2101078742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.002449 0.005707 -0.021010 Ang= 2.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529869267 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+02 6.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D+01 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-02 6.67D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.69D-08 4.00D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 67.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.011236601 -0.001021349 -0.000370988 2 6 -0.004872955 0.001128507 -0.000723164 3 1 -0.012440016 0.000199252 0.002102199 4 1 0.001115307 0.000779105 -0.000075424 5 1 0.001092619 -0.000176361 -0.000060064 6 6 -0.003009332 0.001086144 -0.000174799 7 6 -0.013322069 -0.002916144 0.001196507 8 1 0.002519992 -0.000303899 0.000247916 9 1 0.002831505 0.000595572 0.000249492 10 1 -0.003518529 0.001617801 -0.000937025 11 6 0.005282112 0.002256510 -0.000633511 12 6 0.011706188 0.002473381 -0.000993163 13 1 -0.001522268 -0.000014911 0.000280986 14 1 0.013648777 -0.002376772 0.000010236 15 1 0.014156482 -0.003391533 0.000603962 16 1 -0.002431211 0.000064696 -0.000723160 ------------------------------------------------------------------- Cartesian Forces: Max 0.014156482 RMS 0.004861314 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009692754 RMS 0.001845539 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02516 0.00061 0.00329 0.00710 0.01092 Eigenvalues --- 0.01233 0.01281 0.01409 0.01549 0.01598 Eigenvalues --- 0.01651 0.01836 0.01990 0.02165 0.02913 Eigenvalues --- 0.03024 0.03647 0.03747 0.03846 0.04254 Eigenvalues --- 0.04621 0.04745 0.04962 0.06441 0.08479 Eigenvalues --- 0.12206 0.12427 0.15459 0.30523 0.33176 Eigenvalues --- 0.33521 0.34833 0.35463 0.35669 0.35951 Eigenvalues --- 0.36086 0.36265 0.36366 0.36729 0.44919 Eigenvalues --- 0.45027 0.504241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D52 D56 D59 1 0.46022 0.40507 0.18491 0.18330 -0.18192 A41 A13 A7 A36 A42 1 0.18017 0.17554 -0.17377 -0.17120 0.16970 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03184 -0.06441 0.00122 -0.02516 2 R2 -0.00857 0.00452 0.00064 0.00061 3 R3 -0.00162 0.00030 0.00027 0.00329 4 R4 0.03557 0.40507 -0.00324 0.00710 5 R5 0.32915 0.08056 -0.00237 0.01092 6 R6 -0.00277 0.00076 0.01184 0.01233 7 R7 -0.03923 0.07597 -0.00286 0.01281 8 R8 0.31933 0.06985 -0.00130 0.01409 9 R9 0.03050 -0.06603 -0.00370 0.01549 10 R10 -0.00255 0.00074 0.00407 0.01598 11 R11 -0.00134 -0.00029 -0.00349 0.01651 12 R12 -0.00331 -0.00502 0.00836 0.01836 13 R13 -0.07373 0.46022 0.00166 0.01990 14 R14 0.30002 0.11803 0.00472 0.02165 15 R15 0.04520 -0.08731 0.00638 0.02913 16 R16 -0.00259 0.00193 0.00078 0.03024 17 R17 -0.00231 0.00622 0.00249 0.03647 18 R18 -0.00713 0.00565 0.00296 0.03747 19 R19 -0.00225 0.00205 0.00557 0.03846 20 A1 -0.01755 0.02769 0.00063 0.04254 21 A2 -0.01875 0.00772 0.00441 0.04621 22 A3 0.01181 -0.00329 0.00125 0.04745 23 A4 0.03691 0.01144 -0.00280 0.04962 24 A5 -0.00556 0.01359 -0.00089 0.06441 25 A6 0.14618 -0.14399 0.00216 0.08479 26 A7 0.11786 -0.17377 -0.00045 0.12206 27 A8 -0.02389 -0.00132 -0.00016 0.12427 28 A9 -0.03446 0.01631 -0.00004 0.15459 29 A10 0.00002 -0.00538 -0.00014 0.30523 30 A11 -0.01506 0.03169 0.00018 0.33176 31 A12 0.01131 -0.02432 0.00011 0.33521 32 A13 -0.12374 0.17554 -0.00156 0.34833 33 A14 -0.01410 0.03164 -0.00030 0.35463 34 A15 0.01121 -0.02427 -0.00103 0.35669 35 A16 -0.00096 -0.00414 0.00017 0.35951 36 A17 -0.02146 0.01602 0.00041 0.36086 37 A18 -0.04062 0.02367 0.00013 0.36265 38 A19 0.04379 -0.02192 0.00038 0.36366 39 A20 0.05812 0.00024 0.00014 0.36729 40 A21 0.00461 0.01942 0.00032 0.44919 41 A22 -0.08111 0.01300 0.00076 0.45027 42 A23 -0.09617 0.02943 0.00051 0.50424 43 A24 0.18243 -0.13591 0.000001000.00000 44 A25 0.16904 -0.16941 0.000001000.00000 45 A26 -0.04768 0.00312 0.000001000.00000 46 A27 -0.00979 -0.01013 0.000001000.00000 47 A28 0.18519 -0.14733 0.000001000.00000 48 A29 -0.02769 0.01969 0.000001000.00000 49 A30 0.00580 0.02038 0.000001000.00000 50 A31 -0.00949 0.00119 0.000001000.00000 51 A32 0.02160 -0.01816 0.000001000.00000 52 A33 0.15181 -0.13979 0.000001000.00000 53 A34 -0.03790 -0.00089 0.000001000.00000 54 A35 0.03952 0.00622 0.000001000.00000 55 A36 0.12472 -0.17120 0.000001000.00000 56 A37 -0.04749 0.01512 0.000001000.00000 57 A38 -0.01725 0.02277 0.000001000.00000 58 A39 -0.02458 0.02116 0.000001000.00000 59 A40 0.00123 0.00617 0.000001000.00000 60 A41 -0.17242 0.18017 0.000001000.00000 61 A42 -0.12801 0.16970 0.000001000.00000 62 D1 -0.18925 0.15272 0.000001000.00000 63 D2 -0.21822 0.16661 0.000001000.00000 64 D3 -0.04943 -0.01243 0.000001000.00000 65 D4 -0.07840 0.00145 0.000001000.00000 66 D5 -0.01426 -0.01309 0.000001000.00000 67 D6 -0.04324 0.00080 0.000001000.00000 68 D7 -0.02887 -0.03994 0.000001000.00000 69 D8 -0.05785 -0.02605 0.000001000.00000 70 D9 0.09748 -0.08828 0.000001000.00000 71 D10 -0.03596 0.06510 0.000001000.00000 72 D11 -0.01946 0.00312 0.000001000.00000 73 D12 0.02163 0.01698 0.000001000.00000 74 D13 0.03962 0.00756 0.000001000.00000 75 D14 0.06214 0.00197 0.000001000.00000 76 D15 0.02615 0.02203 0.000001000.00000 77 D16 0.04414 0.01261 0.000001000.00000 78 D17 0.06666 0.00702 0.000001000.00000 79 D18 0.05169 0.01049 0.000001000.00000 80 D19 0.06968 0.00106 0.000001000.00000 81 D20 0.09220 -0.00453 0.000001000.00000 82 D21 0.03097 0.01126 0.000001000.00000 83 D22 0.05710 -0.00376 0.000001000.00000 84 D23 0.05245 0.00096 0.000001000.00000 85 D24 0.02371 0.01726 0.000001000.00000 86 D25 0.05274 -0.00654 0.000001000.00000 87 D26 -0.00593 0.03252 0.000001000.00000 88 D27 0.02309 0.00873 0.000001000.00000 89 D28 0.01518 0.03209 0.000001000.00000 90 D29 0.05835 -0.00367 0.000001000.00000 91 D30 0.04749 0.00894 0.000001000.00000 92 D31 0.03755 -0.00728 0.000001000.00000 93 D32 0.18720 -0.16717 0.000001000.00000 94 D33 -0.04620 0.00155 0.000001000.00000 95 D34 -0.04126 0.02829 0.000001000.00000 96 D35 0.00935 0.01500 0.000001000.00000 97 D36 0.15900 -0.14489 0.000001000.00000 98 D37 -0.07440 0.02383 0.000001000.00000 99 D38 -0.06946 0.05057 0.000001000.00000 100 D39 0.03137 -0.03233 0.000001000.00000 101 D40 -0.02648 -0.01395 0.000001000.00000 102 D41 -0.03078 -0.01305 0.000001000.00000 103 D42 -0.01256 -0.01951 0.000001000.00000 104 D43 -0.07041 -0.00112 0.000001000.00000 105 D44 -0.07472 -0.00023 0.000001000.00000 106 D45 0.05241 -0.04012 0.000001000.00000 107 D46 -0.00544 -0.02173 0.000001000.00000 108 D47 -0.00975 -0.02084 0.000001000.00000 109 D48 -0.00869 -0.02104 0.000001000.00000 110 D49 -0.02981 -0.00311 0.000001000.00000 111 D50 -0.01887 -0.01336 0.000001000.00000 112 D51 -0.01896 0.01357 0.000001000.00000 113 D52 -0.20823 0.18491 0.000001000.00000 114 D53 -0.06898 0.01160 0.000001000.00000 115 D54 0.05016 0.01196 0.000001000.00000 116 D55 0.03603 -0.01459 0.000001000.00000 117 D56 -0.13911 0.18330 0.000001000.00000 118 D57 0.00014 0.00999 0.000001000.00000 119 D58 0.17877 -0.15537 0.000001000.00000 120 D59 0.16463 -0.18192 0.000001000.00000 121 D60 -0.01050 0.01597 0.000001000.00000 122 D61 0.12875 -0.15734 0.000001000.00000 123 D62 -0.04399 0.07827 0.000001000.00000 124 D63 0.08146 -0.08369 0.000001000.00000 125 D64 -0.02043 0.00381 0.000001000.00000 126 D65 0.11076 -0.10086 0.000001000.00000 127 D66 -0.02567 0.06578 0.000001000.00000 RFO step: Lambda0=5.882342403D-05 Lambda=-1.33851350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.02022657 RMS(Int)= 0.00031014 Iteration 2 RMS(Cart)= 0.00025994 RMS(Int)= 0.00013891 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60499 0.00095 0.00000 -0.00058 -0.00063 2.60436 R2 2.03362 0.00002 0.00000 0.00295 0.00292 2.03655 R3 2.05346 -0.00001 0.00000 0.00011 0.00011 2.05357 R4 4.10449 0.00582 0.00000 0.06694 0.06697 4.17145 R5 4.08001 0.00969 0.00000 0.15950 0.15943 4.23944 R6 2.05703 -0.00006 0.00000 0.00020 0.00020 2.05722 R7 2.66682 -0.00061 0.00000 0.00121 0.00110 2.66792 R8 4.03764 0.00893 0.00000 0.13730 0.13736 4.17500 R9 2.60767 0.00035 0.00000 -0.00130 -0.00137 2.60630 R10 2.05817 -0.00006 0.00000 0.00001 0.00001 2.05818 R11 2.05495 -0.00001 0.00000 -0.00013 -0.00013 2.05482 R12 2.04801 -0.00020 0.00000 -0.00001 -0.00001 2.04799 R13 4.25648 0.00494 0.00000 0.04193 0.04193 4.29842 R14 4.23507 0.00928 0.00000 0.14374 0.14368 4.37875 R15 2.60832 0.00052 0.00000 -0.00119 -0.00108 2.60724 R16 2.05242 -0.00005 0.00000 0.00007 0.00007 2.05249 R17 2.02948 -0.00025 0.00000 0.00430 0.00448 2.03396 R18 2.03175 -0.00002 0.00000 0.00355 0.00364 2.03539 R19 2.05422 -0.00005 0.00000 -0.00032 -0.00032 2.05390 A1 2.10250 -0.00018 0.00000 -0.00166 -0.00158 2.10092 A2 2.12196 -0.00007 0.00000 -0.00294 -0.00312 2.11884 A3 1.85140 -0.00016 0.00000 -0.01358 -0.01362 1.83778 A4 1.68701 0.00022 0.00000 -0.00782 -0.00781 1.67920 A5 2.00643 -0.00007 0.00000 -0.00003 -0.00004 2.00639 A6 1.28665 0.00193 0.00000 0.03933 0.03934 1.32600 A7 1.77836 0.00095 0.00000 0.02579 0.02569 1.80405 A8 1.84203 -0.00065 0.00000 -0.00670 -0.00684 1.83519 A9 1.54768 -0.00025 0.00000 -0.00397 -0.00395 1.54373 A10 2.08082 0.00000 0.00000 -0.00065 -0.00068 2.08014 A11 2.12628 -0.00023 0.00000 -0.00001 -0.00011 2.12617 A12 2.06702 0.00008 0.00000 -0.00185 -0.00189 2.06513 A13 1.35032 -0.00102 0.00000 -0.02770 -0.02771 1.32262 A14 2.13770 -0.00024 0.00000 -0.00148 -0.00159 2.13611 A15 2.06144 0.00015 0.00000 -0.00055 -0.00056 2.06088 A16 2.07387 -0.00003 0.00000 -0.00013 -0.00014 2.07373 A17 2.10709 -0.00001 0.00000 -0.00048 -0.00072 2.10637 A18 2.10951 -0.00055 0.00000 -0.00183 -0.00189 2.10762 A19 1.78488 0.00050 0.00000 -0.00474 -0.00484 1.78004 A20 1.57676 0.00097 0.00000 0.00201 0.00204 1.57880 A21 1.98593 0.00013 0.00000 0.00405 0.00434 1.99026 A22 1.90545 -0.00209 0.00000 -0.02457 -0.02478 1.88067 A23 1.66065 -0.00189 0.00000 -0.02599 -0.02590 1.63476 A24 1.37651 0.00274 0.00000 0.02894 0.02912 1.40564 A25 1.85673 0.00187 0.00000 0.01912 0.01897 1.87569 A26 1.92015 -0.00135 0.00000 -0.00920 -0.00934 1.91081 A27 1.69594 -0.00053 0.00000 -0.02363 -0.02373 1.67221 A28 1.31923 0.00251 0.00000 0.05346 0.05355 1.37278 A29 2.11675 -0.00009 0.00000 -0.00092 -0.00128 2.11547 A30 2.10315 0.00023 0.00000 -0.00044 -0.00058 2.10257 A31 2.02793 -0.00025 0.00000 -0.00332 -0.00299 2.02493 A32 1.90958 0.00007 0.00000 -0.00023 -0.00017 1.90941 A33 1.30828 0.00233 0.00000 0.05064 0.05064 1.35892 A34 1.75623 -0.00137 0.00000 -0.03087 -0.03105 1.72518 A35 1.73610 0.00034 0.00000 0.00283 0.00284 1.73894 A36 1.80272 0.00141 0.00000 0.03838 0.03838 1.84110 A37 1.45636 -0.00099 0.00000 -0.02808 -0.02810 1.42825 A38 2.10883 -0.00019 0.00000 -0.00314 -0.00357 2.10526 A39 2.11219 -0.00007 0.00000 -0.00165 -0.00194 2.11025 A40 2.01354 -0.00001 0.00000 -0.00005 0.00052 2.01405 A41 1.33972 -0.00164 0.00000 -0.04399 -0.04376 1.29596 A42 1.33162 -0.00136 0.00000 -0.03762 -0.03753 1.29409 D1 2.86639 -0.00075 0.00000 -0.00993 -0.00989 2.85650 D2 -0.42176 -0.00185 0.00000 -0.03024 -0.03024 -0.45199 D3 0.08379 0.00033 0.00000 0.00544 0.00545 0.08924 D4 3.07883 -0.00077 0.00000 -0.01487 -0.01490 3.06393 D5 -2.01576 0.00140 0.00000 0.02858 0.02856 -1.98720 D6 0.97928 0.00030 0.00000 0.00826 0.00821 0.98749 D7 -1.53147 0.00049 0.00000 0.01541 0.01536 -1.51610 D8 1.46357 -0.00061 0.00000 -0.00490 -0.00498 1.45858 D9 1.73446 0.00090 0.00000 0.00590 0.00593 1.74039 D10 -1.74359 -0.00010 0.00000 -0.00905 -0.00905 -1.75264 D11 -0.10076 0.00006 0.00000 -0.00112 -0.00110 -0.10186 D12 -0.76501 -0.00036 0.00000 -0.01097 -0.01101 -0.77602 D13 1.29272 0.00003 0.00000 -0.00130 -0.00111 1.29161 D14 -3.00713 0.00050 0.00000 0.00958 0.00935 -2.99778 D15 1.28999 -0.00019 0.00000 -0.00353 -0.00366 1.28633 D16 -2.93547 0.00020 0.00000 0.00613 0.00624 -2.92923 D17 -0.95212 0.00068 0.00000 0.01702 0.01669 -0.93543 D18 -3.03791 0.00022 0.00000 0.00494 0.00483 -3.03308 D19 -0.98019 0.00061 0.00000 0.01461 0.01473 -0.96546 D20 1.00316 0.00108 0.00000 0.02550 0.02519 1.02834 D21 -1.94650 0.00020 0.00000 0.00666 0.00673 -1.93977 D22 0.20215 0.00035 0.00000 0.00948 0.00961 0.21176 D23 2.21355 0.00030 0.00000 0.01047 0.01064 2.22419 D24 -0.01236 0.00039 0.00000 0.00565 0.00565 -0.00671 D25 -2.99919 0.00130 0.00000 0.02202 0.02204 -2.97715 D26 2.98380 -0.00071 0.00000 -0.01441 -0.01444 2.96936 D27 -0.00303 0.00020 0.00000 0.00195 0.00196 -0.00108 D28 -1.97671 -0.00005 0.00000 -0.00109 -0.00122 -1.97793 D29 0.20452 0.00040 0.00000 0.01079 0.01097 0.21549 D30 2.20431 0.00015 0.00000 0.00422 0.00425 2.20856 D31 -3.06275 0.00083 0.00000 0.01292 0.01298 -3.04978 D32 0.52558 0.00192 0.00000 0.00734 0.00736 0.53294 D33 -0.94482 -0.00151 0.00000 -0.02366 -0.02377 -0.96859 D34 -1.38381 -0.00079 0.00000 -0.01620 -0.01601 -1.39982 D35 -0.07698 -0.00007 0.00000 -0.00359 -0.00357 -0.08055 D36 -2.77183 0.00103 0.00000 -0.00918 -0.00918 -2.78102 D37 2.04095 -0.00240 0.00000 -0.04017 -0.04031 2.00064 D38 1.60197 -0.00168 0.00000 -0.03271 -0.03256 1.56941 D39 0.89610 0.00077 0.00000 0.01024 0.01021 0.90631 D40 3.11390 -0.00021 0.00000 -0.00783 -0.00766 3.10624 D41 -1.15734 -0.00031 0.00000 -0.00499 -0.00507 -1.16241 D42 -3.13576 -0.00010 0.00000 -0.00708 -0.00692 3.14051 D43 -0.91796 -0.00108 0.00000 -0.02515 -0.02479 -0.94275 D44 1.09399 -0.00117 0.00000 -0.02232 -0.02219 1.07179 D45 -1.18943 0.00100 0.00000 0.00763 0.00754 -1.18190 D46 1.02837 0.00003 0.00000 -0.01045 -0.01033 1.01803 D47 3.04032 -0.00007 0.00000 -0.00761 -0.00774 3.03258 D48 2.03350 -0.00006 0.00000 -0.00648 -0.00659 2.02691 D49 -2.13955 -0.00008 0.00000 -0.00833 -0.00853 -2.14807 D50 -0.10358 -0.00018 0.00000 -0.00896 -0.00916 -0.11275 D51 -0.08458 0.00011 0.00000 0.00387 0.00385 -0.08072 D52 -1.54500 -0.00267 0.00000 -0.05585 -0.05587 -1.60087 D53 1.94181 -0.00174 0.00000 -0.03925 -0.03929 1.90253 D54 -2.04167 0.00196 0.00000 0.04338 0.04338 -1.99829 D55 -1.55130 0.00109 0.00000 0.03184 0.03183 -1.51947 D56 2.78109 -0.00082 0.00000 -0.01634 -0.01635 2.76475 D57 -0.01528 0.00011 0.00000 0.00026 0.00024 -0.01504 D58 1.39321 0.00245 0.00000 0.06284 0.06287 1.45607 D59 1.88358 0.00157 0.00000 0.05130 0.05131 1.93489 D60 -0.06722 -0.00033 0.00000 0.00312 0.00314 -0.06408 D61 -2.86359 0.00060 0.00000 0.01972 0.01973 -2.84386 D62 -1.83254 0.00024 0.00000 -0.01825 -0.01851 -1.85105 D63 1.58799 0.00068 0.00000 -0.00009 -0.00024 1.58775 D64 -0.10185 0.00003 0.00000 -0.00177 -0.00184 -0.10369 D65 1.81356 0.00138 0.00000 0.02790 0.02805 1.84161 D66 -1.65477 0.00049 0.00000 0.01193 0.01192 -1.64285 Item Value Threshold Converged? Maximum Force 0.009693 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.115989 0.001800 NO RMS Displacement 0.020266 0.001200 NO Predicted change in Energy=-5.818753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335686 -0.372862 1.383128 2 6 0 -0.325151 0.769493 0.612243 3 1 0 -0.726880 -1.294979 0.985521 4 1 0 -0.289019 -0.324443 2.467749 5 1 0 -0.184469 1.734755 1.095572 6 6 0 -0.292290 0.715478 -0.798141 7 6 0 -0.260935 -0.476457 -1.491311 8 1 0 -0.128253 1.644127 -1.343058 9 1 0 -0.150373 -0.486600 -2.572989 10 1 0 -0.731883 -1.365045 -1.087412 11 6 0 1.566209 -1.494775 -0.597730 12 6 0 1.463068 -1.500334 0.778092 13 1 0 1.473390 -2.411519 -1.172747 14 1 0 2.016794 -0.660992 -1.107885 15 1 0 1.883701 -0.699705 1.363047 16 1 0 1.272105 -2.422973 1.319913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378168 0.000000 3 H 1.077694 2.136063 0.000000 4 H 1.086704 2.154275 1.825010 0.000000 5 H 2.132511 1.088636 3.079872 2.476711 0.000000 6 C 2.438094 1.411801 2.722546 3.427460 2.153299 7 C 2.877276 2.445701 2.649864 3.962077 3.404007 8 H 3.397552 2.151036 3.797233 4.292244 2.440960 9 H 3.962088 3.428414 3.694433 5.045251 4.288814 10 H 2.691647 2.758715 2.074123 3.730703 3.830645 11 C 2.966427 3.188759 2.793718 3.769444 4.044998 12 C 2.207437 2.894365 2.209314 2.703233 3.644307 13 H 3.736492 4.066913 3.278105 4.551394 5.008529 14 H 3.438361 3.238801 3.508851 4.267926 3.929425 15 H 2.243414 2.757041 2.704073 2.466151 3.205537 16 H 2.606136 3.639212 2.319510 2.856302 4.411195 6 7 8 9 10 6 C 0.000000 7 C 1.379194 0.000000 8 H 1.089143 2.129897 0.000000 9 H 2.148306 1.087362 2.460329 0.000000 10 H 2.146042 1.083751 3.079747 1.821198 0.000000 11 C 2.894720 2.274625 3.644095 2.804412 2.353263 12 C 3.236606 3.028317 4.113298 3.854944 2.883786 13 H 3.610549 2.617983 4.363776 2.881423 2.442462 14 H 2.706008 2.317136 3.157548 2.621747 2.837488 15 H 3.377634 3.577242 4.106642 4.435679 3.645368 16 H 4.096750 3.747282 5.059024 4.574677 3.306115 11 12 13 14 15 11 C 0.000000 12 C 1.379693 0.000000 13 H 1.086131 2.153170 0.000000 14 H 1.076327 2.137292 1.834078 0.000000 15 H 2.139528 1.077084 3.086894 2.474816 0.000000 16 H 2.150675 1.086876 2.500800 3.090848 1.829088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250475 1.458811 0.468096 2 6 0 -1.238051 0.836119 -0.264226 3 1 0 0.143896 0.994120 1.356892 4 1 0 -0.084915 2.530605 0.399019 5 1 0 -1.808688 1.416516 -0.987166 6 6 0 -1.401511 -0.566136 -0.252323 7 6 0 -0.583689 -1.399070 0.482227 8 1 0 -2.093808 -1.007659 -0.967875 9 1 0 -0.679390 -2.479496 0.405565 10 1 0 -0.136879 -1.060233 1.409625 11 6 0 1.481030 -0.829537 -0.283597 12 6 0 1.640335 0.538574 -0.203306 13 1 0 2.030035 -1.499460 0.371749 14 1 0 1.046273 -1.277854 -1.160226 15 1 0 1.386978 1.170350 -1.038040 16 1 0 2.310671 0.980549 0.529228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4158741 3.5183044 2.2629846 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3903902141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.002275 0.005532 -0.017226 Ang= 2.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535706974 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+02 6.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-02 6.80D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.55D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-08 4.09D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-11 8.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 68.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008620772 -0.000823767 -0.000333685 2 6 -0.003533878 0.000556263 -0.000113841 3 1 -0.008851649 -0.000151630 0.001732654 4 1 0.000795365 0.000711146 -0.000063046 5 1 0.000941930 -0.000130206 -0.000064905 6 6 -0.002101621 0.000661593 -0.000469224 7 6 -0.010158674 -0.001990106 0.000471580 8 1 0.002060116 -0.000255197 0.000262092 9 1 0.001952260 0.000591733 0.000205219 10 1 -0.001878491 0.000828182 -0.000655934 11 6 0.003272488 0.002082686 -0.000058103 12 6 0.009129733 0.002458268 -0.001091885 13 1 -0.001553059 0.000053047 0.000200693 14 1 0.010226353 -0.002076325 -0.000026349 15 1 0.010336482 -0.002633482 0.000565750 16 1 -0.002016584 0.000117795 -0.000561014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336482 RMS 0.003630038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007111274 RMS 0.001330895 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02345 0.00075 0.00378 0.00717 0.01067 Eigenvalues --- 0.01153 0.01268 0.01386 0.01527 0.01577 Eigenvalues --- 0.01640 0.01768 0.01985 0.02165 0.02932 Eigenvalues --- 0.02995 0.03488 0.03691 0.03834 0.04217 Eigenvalues --- 0.04608 0.04753 0.04959 0.06379 0.08464 Eigenvalues --- 0.12210 0.12413 0.15423 0.30366 0.32888 Eigenvalues --- 0.33413 0.34781 0.35448 0.35660 0.35973 Eigenvalues --- 0.36107 0.36251 0.36354 0.36757 0.45039 Eigenvalues --- 0.45208 0.505321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D56 D52 D59 1 0.47049 0.41524 0.18422 0.17599 -0.17550 A41 A13 D2 A7 D32 1 0.17144 0.17019 0.16815 -0.16767 -0.16540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03149 -0.06367 0.00172 -0.02345 2 R2 -0.00764 0.00282 0.00053 0.00075 3 R3 -0.00184 0.00000 -0.00024 0.00378 4 R4 0.02865 0.41524 -0.00347 0.00717 5 R5 0.32215 0.10342 0.00210 0.01067 6 R6 -0.00291 0.00071 0.00857 0.01153 7 R7 -0.03760 0.07454 -0.00514 0.01268 8 R8 0.31161 0.08887 0.00060 0.01386 9 R9 0.02949 -0.06517 0.00551 0.01527 10 R10 -0.00275 0.00074 -0.00018 0.01577 11 R11 -0.00164 -0.00049 -0.00196 0.01640 12 R12 -0.00333 -0.00421 0.00403 0.01768 13 R13 -0.07794 0.47049 0.00009 0.01985 14 R14 0.29093 0.14361 0.00358 0.02165 15 R15 0.04515 -0.08592 0.00367 0.02932 16 R16 -0.00271 0.00174 0.00093 0.02995 17 R17 -0.00068 0.00382 0.00145 0.03488 18 R18 -0.00551 0.00383 0.00374 0.03691 19 R19 -0.00249 0.00176 -0.00105 0.03834 20 A1 -0.01687 0.02714 0.00051 0.04217 21 A2 -0.02154 0.00921 -0.00174 0.04608 22 A3 0.01126 -0.00689 0.00081 0.04753 23 A4 0.03831 0.00614 -0.00177 0.04959 24 A5 -0.00530 0.01505 -0.00053 0.06379 25 A6 0.14601 -0.14063 0.00120 0.08464 26 A7 0.11635 -0.16767 -0.00025 0.12210 27 A8 -0.02312 -0.00140 -0.00009 0.12413 28 A9 -0.03514 0.01562 -0.00005 0.15423 29 A10 -0.00165 -0.00514 -0.00002 0.30366 30 A11 -0.01115 0.03122 -0.00003 0.32888 31 A12 0.00869 -0.02355 0.00000 0.33413 32 A13 -0.12349 0.17019 -0.00076 0.34781 33 A14 -0.01116 0.03126 -0.00012 0.35448 34 A15 0.00931 -0.02372 -0.00051 0.35660 35 A16 -0.00209 -0.00370 0.00008 0.35973 36 A17 -0.02300 0.01730 0.00015 0.36107 37 A18 -0.03896 0.02288 0.00005 0.36251 38 A19 0.04155 -0.02515 0.00018 0.36354 39 A20 0.05917 -0.00490 0.00004 0.36757 40 A21 0.00733 0.01866 0.00031 0.45039 41 A22 -0.07932 0.00810 0.00031 0.45208 42 A23 -0.09502 0.02352 0.00039 0.50532 43 A24 0.17725 -0.12767 0.000001000.00000 44 A25 0.16084 -0.15850 0.000001000.00000 45 A26 -0.04384 0.00027 0.000001000.00000 46 A27 -0.01217 -0.01552 0.000001000.00000 47 A28 0.18416 -0.14114 0.000001000.00000 48 A29 -0.03006 0.02003 0.000001000.00000 49 A30 0.00418 0.02347 0.000001000.00000 50 A31 -0.00827 0.00149 0.000001000.00000 51 A32 0.02307 -0.01670 0.000001000.00000 52 A33 0.15238 -0.13498 0.000001000.00000 53 A34 -0.03949 -0.00754 0.000001000.00000 54 A35 0.04253 0.00552 0.000001000.00000 55 A36 0.12440 -0.16414 0.000001000.00000 56 A37 -0.05056 0.00780 0.000001000.00000 57 A38 -0.01995 0.02594 0.000001000.00000 58 A39 -0.02650 0.02108 0.000001000.00000 59 A40 0.00339 0.00604 0.000001000.00000 60 A41 -0.16890 0.17144 0.000001000.00000 61 A42 -0.12797 0.16238 0.000001000.00000 62 D1 -0.19631 0.15263 0.000001000.00000 63 D2 -0.22446 0.16815 0.000001000.00000 64 D3 -0.05715 -0.01291 0.000001000.00000 65 D4 -0.08530 0.00261 0.000001000.00000 66 D5 -0.02171 -0.01118 0.000001000.00000 67 D6 -0.04985 0.00434 0.000001000.00000 68 D7 -0.03647 -0.03629 0.000001000.00000 69 D8 -0.06462 -0.02077 0.000001000.00000 70 D9 0.09632 -0.08981 0.000001000.00000 71 D10 -0.03748 0.06418 0.000001000.00000 72 D11 -0.02235 0.00461 0.000001000.00000 73 D12 0.02364 0.01537 0.000001000.00000 74 D13 0.04450 0.00548 0.000001000.00000 75 D14 0.06577 0.00295 0.000001000.00000 76 D15 0.03023 0.01987 0.000001000.00000 77 D16 0.05109 0.00998 0.000001000.00000 78 D17 0.07236 0.00745 0.000001000.00000 79 D18 0.05600 0.00921 0.000001000.00000 80 D19 0.07686 -0.00068 0.000001000.00000 81 D20 0.09814 -0.00320 0.000001000.00000 82 D21 0.03581 0.01066 0.000001000.00000 83 D22 0.06472 -0.00617 0.000001000.00000 84 D23 0.06006 -0.00056 0.000001000.00000 85 D24 0.02797 0.01854 0.000001000.00000 86 D25 0.05497 -0.00696 0.000001000.00000 87 D26 -0.00087 0.03557 0.000001000.00000 88 D27 0.02612 0.01007 0.000001000.00000 89 D28 0.01839 0.02928 0.000001000.00000 90 D29 0.06658 -0.00618 0.000001000.00000 91 D30 0.05391 0.00734 0.000001000.00000 92 D31 0.03935 -0.00489 0.000001000.00000 93 D32 0.18237 -0.16540 0.000001000.00000 94 D33 -0.04361 -0.00452 0.000001000.00000 95 D34 -0.03727 0.02052 0.000001000.00000 96 D35 0.01323 0.01895 0.000001000.00000 97 D36 0.15624 -0.14156 0.000001000.00000 98 D37 -0.06974 0.01932 0.000001000.00000 99 D38 -0.06339 0.04436 0.000001000.00000 100 D39 0.02411 -0.02778 0.000001000.00000 101 D40 -0.03283 -0.01302 0.000001000.00000 102 D41 -0.03597 -0.01125 0.000001000.00000 103 D42 -0.02028 -0.01770 0.000001000.00000 104 D43 -0.07722 -0.00294 0.000001000.00000 105 D44 -0.08036 -0.00116 0.000001000.00000 106 D45 0.04049 -0.03392 0.000001000.00000 107 D46 -0.01645 -0.01917 0.000001000.00000 108 D47 -0.01959 -0.01739 0.000001000.00000 109 D48 -0.01470 -0.02073 0.000001000.00000 110 D49 -0.03760 -0.00264 0.000001000.00000 111 D50 -0.02934 -0.00993 0.000001000.00000 112 D51 -0.01552 0.01197 0.000001000.00000 113 D52 -0.20613 0.17599 0.000001000.00000 114 D53 -0.06666 0.00206 0.000001000.00000 115 D54 0.05217 0.02021 0.000001000.00000 116 D55 0.03875 -0.00486 0.000001000.00000 117 D56 -0.13843 0.18422 0.000001000.00000 118 D57 0.00104 0.01029 0.000001000.00000 119 D58 0.18293 -0.15043 0.000001000.00000 120 D59 0.16950 -0.17550 0.000001000.00000 121 D60 -0.00768 0.01358 0.000001000.00000 122 D61 0.13179 -0.16035 0.000001000.00000 123 D62 -0.05104 0.07887 0.000001000.00000 124 D63 0.07714 -0.08624 0.000001000.00000 125 D64 -0.02388 0.00564 0.000001000.00000 126 D65 0.11253 -0.09582 0.000001000.00000 127 D66 -0.02525 0.07171 0.000001000.00000 RFO step: Lambda0=1.251025887D-04 Lambda=-9.10356558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.02058485 RMS(Int)= 0.00038651 Iteration 2 RMS(Cart)= 0.00031174 RMS(Int)= 0.00018186 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60436 0.00045 0.00000 0.00101 0.00098 2.60534 R2 2.03655 0.00008 0.00000 0.00317 0.00320 2.03975 R3 2.05357 0.00000 0.00000 0.00020 0.00020 2.05377 R4 4.17145 0.00415 0.00000 0.05185 0.05190 4.22335 R5 4.23944 0.00711 0.00000 0.16047 0.16031 4.39974 R6 2.05722 -0.00003 0.00000 0.00023 0.00023 2.05746 R7 2.66792 -0.00007 0.00000 -0.00041 -0.00053 2.66739 R8 4.17500 0.00644 0.00000 0.13251 0.13259 4.30758 R9 2.60630 0.00015 0.00000 0.00029 0.00019 2.60649 R10 2.05818 -0.00004 0.00000 -0.00002 -0.00002 2.05816 R11 2.05482 -0.00001 0.00000 -0.00013 -0.00013 2.05469 R12 2.04799 -0.00011 0.00000 0.00009 0.00009 2.04809 R13 4.29842 0.00341 0.00000 0.02291 0.02296 4.32138 R14 4.37875 0.00670 0.00000 0.13995 0.13979 4.51854 R15 2.60724 0.00022 0.00000 0.00101 0.00113 2.60837 R16 2.05249 -0.00002 0.00000 -0.00001 -0.00001 2.05248 R17 2.03396 -0.00010 0.00000 0.00430 0.00460 2.03856 R18 2.03539 0.00003 0.00000 0.00364 0.00386 2.03925 R19 2.05390 -0.00003 0.00000 -0.00032 -0.00032 2.05358 A1 2.10092 -0.00009 0.00000 -0.00025 -0.00014 2.10078 A2 2.11884 -0.00006 0.00000 -0.00469 -0.00489 2.11396 A3 1.83778 -0.00028 0.00000 -0.01540 -0.01549 1.82229 A4 1.67920 0.00001 0.00000 -0.00932 -0.00930 1.66990 A5 2.00639 -0.00005 0.00000 -0.00114 -0.00122 2.00517 A6 1.32600 0.00140 0.00000 0.04359 0.04367 1.36967 A7 1.80405 0.00071 0.00000 0.03020 0.03000 1.83404 A8 1.83519 -0.00041 0.00000 -0.00530 -0.00550 1.82970 A9 1.54373 -0.00015 0.00000 -0.00368 -0.00360 1.54014 A10 2.08014 -0.00004 0.00000 -0.00146 -0.00152 2.07862 A11 2.12617 -0.00008 0.00000 0.00050 0.00043 2.12660 A12 2.06513 0.00000 0.00000 -0.00204 -0.00210 2.06303 A13 1.32262 -0.00078 0.00000 -0.03322 -0.03317 1.28944 A14 2.13611 -0.00014 0.00000 -0.00167 -0.00180 2.13430 A15 2.06088 0.00006 0.00000 -0.00060 -0.00061 2.06027 A16 2.07373 -0.00002 0.00000 -0.00037 -0.00037 2.07336 A17 2.10637 0.00000 0.00000 -0.00127 -0.00144 2.10493 A18 2.10762 -0.00030 0.00000 -0.00088 -0.00094 2.10668 A19 1.78004 0.00016 0.00000 -0.00514 -0.00525 1.77479 A20 1.57880 0.00051 0.00000 0.00308 0.00317 1.58197 A21 1.99026 0.00014 0.00000 0.00351 0.00372 1.99399 A22 1.88067 -0.00137 0.00000 -0.02156 -0.02181 1.85886 A23 1.63476 -0.00125 0.00000 -0.02428 -0.02413 1.61063 A24 1.40564 0.00172 0.00000 0.02677 0.02703 1.43267 A25 1.87569 0.00110 0.00000 0.01709 0.01682 1.89251 A26 1.91081 -0.00078 0.00000 -0.00623 -0.00640 1.90441 A27 1.67221 -0.00061 0.00000 -0.02722 -0.02734 1.64487 A28 1.37278 0.00188 0.00000 0.06047 0.06064 1.43342 A29 2.11547 -0.00006 0.00000 -0.00195 -0.00231 2.11316 A30 2.10257 0.00012 0.00000 -0.00189 -0.00231 2.10026 A31 2.02493 -0.00017 0.00000 -0.00317 -0.00274 2.02219 A32 1.90941 0.00005 0.00000 -0.00030 -0.00030 1.90911 A33 1.35892 0.00176 0.00000 0.05807 0.05815 1.41707 A34 1.72518 -0.00113 0.00000 -0.03488 -0.03510 1.69008 A35 1.73894 0.00024 0.00000 0.00223 0.00222 1.74116 A36 1.84110 0.00112 0.00000 0.04669 0.04662 1.88772 A37 1.42825 -0.00088 0.00000 -0.03326 -0.03321 1.39505 A38 2.10526 -0.00015 0.00000 -0.00331 -0.00393 2.10132 A39 2.11025 -0.00005 0.00000 -0.00262 -0.00297 2.10728 A40 2.01405 0.00001 0.00000 -0.00031 0.00041 2.01446 A41 1.29596 -0.00127 0.00000 -0.05141 -0.05109 1.24487 A42 1.29409 -0.00108 0.00000 -0.04554 -0.04534 1.24875 D1 2.85650 -0.00042 0.00000 -0.01293 -0.01288 2.84362 D2 -0.45199 -0.00125 0.00000 -0.03423 -0.03421 -0.48620 D3 0.08924 0.00023 0.00000 0.00650 0.00653 0.09577 D4 3.06393 -0.00060 0.00000 -0.01480 -0.01480 3.04913 D5 -1.98720 0.00106 0.00000 0.02973 0.02979 -1.95741 D6 0.98749 0.00023 0.00000 0.00843 0.00846 0.99595 D7 -1.51610 0.00041 0.00000 0.01717 0.01703 -1.49907 D8 1.45858 -0.00042 0.00000 -0.00413 -0.00429 1.45429 D9 1.74039 0.00046 0.00000 0.00609 0.00621 1.74660 D10 -1.75264 -0.00015 0.00000 -0.01290 -0.01283 -1.76547 D11 -0.10186 0.00001 0.00000 -0.00272 -0.00266 -0.10452 D12 -0.77602 -0.00030 0.00000 -0.01325 -0.01334 -0.78936 D13 1.29161 0.00003 0.00000 -0.00027 -0.00005 1.29156 D14 -2.99778 0.00036 0.00000 0.00949 0.00919 -2.98858 D15 1.28633 -0.00012 0.00000 -0.00371 -0.00391 1.28243 D16 -2.92923 0.00022 0.00000 0.00928 0.00938 -2.91985 D17 -0.93543 0.00055 0.00000 0.01903 0.01863 -0.91680 D18 -3.03308 0.00017 0.00000 0.00420 0.00409 -3.02899 D19 -0.96546 0.00050 0.00000 0.01719 0.01738 -0.94808 D20 1.02834 0.00084 0.00000 0.02694 0.02662 1.05496 D21 -1.93977 0.00023 0.00000 0.00807 0.00818 -1.93159 D22 0.21176 0.00033 0.00000 0.01313 0.01332 0.22508 D23 2.22419 0.00030 0.00000 0.01353 0.01374 2.23794 D24 -0.00671 0.00027 0.00000 0.00393 0.00394 -0.00278 D25 -2.97715 0.00096 0.00000 0.02193 0.02196 -2.95518 D26 2.96936 -0.00055 0.00000 -0.01715 -0.01716 2.95220 D27 -0.00108 0.00013 0.00000 0.00086 0.00087 -0.00020 D28 -1.97793 -0.00002 0.00000 -0.00140 -0.00154 -1.97947 D29 0.21549 0.00037 0.00000 0.01498 0.01529 0.23077 D30 2.20856 0.00014 0.00000 0.00517 0.00515 2.21371 D31 -3.04978 0.00061 0.00000 0.01180 0.01183 -3.03794 D32 0.53294 0.00102 0.00000 0.00734 0.00736 0.54031 D33 -0.96859 -0.00104 0.00000 -0.02101 -0.02121 -0.98980 D34 -1.39982 -0.00054 0.00000 -0.01471 -0.01443 -1.41424 D35 -0.08055 -0.00008 0.00000 -0.00636 -0.00635 -0.08690 D36 -2.78102 0.00034 0.00000 -0.01082 -0.01082 -2.79183 D37 2.00064 -0.00173 0.00000 -0.03917 -0.03940 1.96124 D38 1.56941 -0.00122 0.00000 -0.03286 -0.03261 1.53680 D39 0.90631 0.00048 0.00000 0.00678 0.00683 0.91314 D40 3.10624 -0.00020 0.00000 -0.01174 -0.01153 3.09471 D41 -1.16241 -0.00023 0.00000 -0.00919 -0.00931 -1.17172 D42 3.14051 -0.00014 0.00000 -0.00886 -0.00868 3.13183 D43 -0.94275 -0.00082 0.00000 -0.02738 -0.02703 -0.96978 D44 1.07179 -0.00085 0.00000 -0.02483 -0.02482 1.04697 D45 -1.18190 0.00054 0.00000 0.00331 0.00333 -1.17857 D46 1.01803 -0.00013 0.00000 -0.01521 -0.01503 1.00301 D47 3.03258 -0.00017 0.00000 -0.01266 -0.01281 3.01976 D48 2.02691 -0.00014 0.00000 -0.01038 -0.01056 2.01635 D49 -2.14807 -0.00016 0.00000 -0.01257 -0.01281 -2.16088 D50 -0.11275 -0.00024 0.00000 -0.01421 -0.01448 -0.12723 D51 -0.08072 0.00012 0.00000 0.00660 0.00658 -0.07414 D52 -1.60087 -0.00198 0.00000 -0.06219 -0.06227 -1.66315 D53 1.90253 -0.00138 0.00000 -0.04182 -0.04189 1.86064 D54 -1.99829 0.00155 0.00000 0.04829 0.04834 -1.94995 D55 -1.51947 0.00096 0.00000 0.03791 0.03780 -1.48166 D56 2.76475 -0.00055 0.00000 -0.02050 -0.02052 2.74423 D57 -0.01504 0.00006 0.00000 -0.00013 -0.00013 -0.01517 D58 1.45607 0.00198 0.00000 0.07538 0.07547 1.53155 D59 1.93489 0.00139 0.00000 0.06500 0.06494 1.99983 D60 -0.06408 -0.00012 0.00000 0.00659 0.00662 -0.05746 D61 -2.84386 0.00049 0.00000 0.02697 0.02700 -2.81686 D62 -1.85105 -0.00014 0.00000 -0.02637 -0.02666 -1.87771 D63 1.58775 0.00026 0.00000 -0.00081 -0.00095 1.58680 D64 -0.10369 -0.00002 0.00000 -0.00382 -0.00391 -0.10760 D65 1.84161 0.00104 0.00000 0.03205 0.03230 1.87390 D66 -1.64285 0.00046 0.00000 0.01233 0.01233 -1.63052 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.118471 0.001800 NO RMS Displacement 0.020631 0.001200 NO Predicted change in Energy=-4.150087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358492 -0.376884 1.385439 2 6 0 -0.342593 0.765569 0.613861 3 1 0 -0.778374 -1.292098 0.996646 4 1 0 -0.303196 -0.323360 2.469520 5 1 0 -0.182844 1.728291 1.096605 6 6 0 -0.302823 0.711546 -0.796066 7 6 0 -0.274251 -0.481798 -1.487127 8 1 0 -0.114025 1.636730 -1.338833 9 1 0 -0.147157 -0.493247 -2.566907 10 1 0 -0.758114 -1.364987 -1.086529 11 6 0 1.581600 -1.484298 -0.603870 12 6 0 1.481659 -1.487419 0.772794 13 1 0 1.459360 -2.398819 -1.176917 14 1 0 2.079486 -0.673457 -1.112175 15 1 0 1.946038 -0.707010 1.355740 16 1 0 1.264055 -2.405590 1.311813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378689 0.000000 3 H 1.079388 2.137855 0.000000 4 H 1.086810 2.151927 1.825817 0.000000 5 H 2.132144 1.088759 3.080163 2.471569 0.000000 6 C 2.438594 1.411521 2.730303 3.425651 2.151829 7 C 2.875715 2.444329 2.660799 3.959924 3.401253 8 H 3.396477 2.150390 3.804452 4.287340 2.438130 9 H 3.959701 3.426382 3.706144 5.041707 4.284603 10 H 2.691964 2.757400 2.084548 3.733287 3.829541 11 C 2.991266 3.201138 2.857983 3.787607 4.040496 12 C 2.234900 2.903293 2.279475 2.723899 3.635412 13 H 3.736104 4.057989 3.310085 4.550895 4.989868 14 H 3.502823 3.304007 3.605164 4.316050 3.970547 15 H 2.328244 2.820763 2.809572 2.539045 3.244994 16 H 2.598793 3.622803 2.347490 2.851709 4.385066 6 7 8 9 10 6 C 0.000000 7 C 1.379294 0.000000 8 H 1.089130 2.129747 0.000000 9 H 2.147472 1.087294 2.458875 0.000000 10 H 2.145612 1.083801 3.080391 1.823380 0.000000 11 C 2.899952 2.286773 3.627138 2.797194 2.391957 12 C 3.237460 3.033437 4.094567 3.846429 2.913530 13 H 3.595095 2.603192 4.334445 2.853799 2.448300 14 H 2.773726 2.391109 3.193717 2.665832 2.920762 15 H 3.420518 3.614180 4.122826 4.451327 3.702709 16 H 4.076125 3.728461 5.026467 4.548960 3.305158 11 12 13 14 15 11 C 0.000000 12 C 1.380291 0.000000 13 H 1.086128 2.152329 0.000000 14 H 1.078762 2.138467 1.834563 0.000000 15 H 2.139407 1.079125 3.084384 2.471748 0.000000 16 H 2.149292 1.086706 2.496391 3.088840 1.830902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310987 1.456544 0.473776 2 6 0 -1.263422 0.799537 -0.275885 3 1 0 0.059492 1.020280 1.388925 4 1 0 -0.175039 2.531698 0.391819 5 1 0 -1.824788 1.356360 -1.024359 6 6 0 -1.380203 -0.607098 -0.264396 7 6 0 -0.550737 -1.409105 0.491397 8 1 0 -2.027755 -1.073236 -1.005745 9 1 0 -0.600639 -2.491989 0.407246 10 1 0 -0.143035 -1.053986 1.430701 11 6 0 1.513803 -0.792412 -0.274563 12 6 0 1.630722 0.581056 -0.203032 13 1 0 2.051165 -1.437451 0.414525 14 1 0 1.155742 -1.262488 -1.177086 15 1 0 1.415830 1.193005 -1.065501 16 1 0 2.253974 1.046680 0.555704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874314 3.4854179 2.2564000 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7835303432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.002124 0.005384 -0.014828 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539871978 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+02 6.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 6.71D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D-02 6.88D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D-05 1.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.69D-08 4.07D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-11 8.65D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 68.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006032296 -0.000645437 -0.000358399 2 6 -0.002374267 0.000240909 0.000170106 3 1 -0.005773262 -0.000326575 0.001355751 4 1 0.000503426 0.000590214 -0.000042993 5 1 0.000726243 -0.000098621 -0.000051969 6 6 -0.001457069 0.000347860 -0.000500443 7 6 -0.006903630 -0.001222362 0.000072445 8 1 0.001485782 -0.000184911 0.000234918 9 1 0.001208984 0.000528531 0.000147898 10 1 -0.000835197 0.000300156 -0.000467017 11 6 0.001772188 0.001822349 0.000318134 12 6 0.006534864 0.002221142 -0.001015385 13 1 -0.001342713 0.000089087 0.000158509 14 1 0.007029016 -0.001806396 -0.000109178 15 1 0.006947847 -0.002005751 0.000469953 16 1 -0.001489916 0.000149803 -0.000382329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007029016 RMS 0.002501877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004823129 RMS 0.000890636 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02242 0.00087 0.00419 0.00713 0.01044 Eigenvalues --- 0.01100 0.01247 0.01341 0.01469 0.01605 Eigenvalues --- 0.01645 0.01769 0.01993 0.02176 0.02945 Eigenvalues --- 0.03005 0.03389 0.03618 0.03896 0.04186 Eigenvalues --- 0.04615 0.04749 0.04973 0.06335 0.08513 Eigenvalues --- 0.12222 0.12402 0.15415 0.30064 0.32462 Eigenvalues --- 0.33217 0.34737 0.35432 0.35645 0.35995 Eigenvalues --- 0.36119 0.36225 0.36340 0.36766 0.44966 Eigenvalues --- 0.45217 0.504871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D56 R14 D2 1 0.47975 0.42366 0.18467 0.17236 0.16834 D59 D52 D61 D32 A13 1 -0.16662 0.16380 -0.16377 -0.16345 0.16229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03176 -0.06397 0.00176 -0.02242 2 R2 -0.00664 0.00099 0.00044 0.00087 3 R3 -0.00205 -0.00025 -0.00029 0.00419 4 R4 0.01710 0.42366 -0.00325 0.00713 5 R5 0.31000 0.13035 0.00160 0.01044 6 R6 -0.00307 0.00066 0.00584 0.01100 7 R7 -0.03658 0.07373 0.00455 0.01247 8 R8 0.29932 0.11186 0.00083 0.01341 9 R9 0.02897 -0.06533 0.00287 0.01469 10 R10 -0.00298 0.00074 -0.00052 0.01605 11 R11 -0.00193 -0.00062 0.00102 0.01645 12 R12 -0.00335 -0.00362 0.00167 0.01769 13 R13 -0.08707 0.47975 -0.00010 0.01993 14 R14 0.27647 0.17236 0.00233 0.02176 15 R15 0.04581 -0.08602 0.00145 0.02945 16 R16 -0.00287 0.00145 0.00135 0.03005 17 R17 0.00111 0.00150 0.00090 0.03389 18 R18 -0.00371 0.00194 0.00198 0.03618 19 R19 -0.00272 0.00141 -0.00016 0.03896 20 A1 -0.01637 0.02728 0.00029 0.04186 21 A2 -0.02453 0.01082 -0.00061 0.04615 22 A3 0.01113 -0.01181 0.00036 0.04749 23 A4 0.04011 -0.00037 -0.00096 0.04973 24 A5 -0.00552 0.01609 -0.00030 0.06335 25 A6 0.14596 -0.13457 0.00061 0.08513 26 A7 0.11483 -0.15902 -0.00013 0.12222 27 A8 -0.02230 -0.00200 -0.00002 0.12402 28 A9 -0.03552 0.01426 -0.00005 0.15415 29 A10 -0.00347 -0.00517 -0.00008 0.30064 30 A11 -0.00715 0.03120 -0.00010 0.32462 31 A12 0.00624 -0.02296 -0.00009 0.33217 32 A13 -0.12345 0.16229 -0.00030 0.34737 33 A14 -0.00831 0.03130 -0.00002 0.35432 34 A15 0.00756 -0.02344 -0.00020 0.35645 35 A16 -0.00322 -0.00347 0.00002 0.35995 36 A17 -0.02456 0.01836 0.00003 0.36119 37 A18 -0.03727 0.02278 0.00002 0.36225 38 A19 0.03992 -0.02972 0.00006 0.36340 39 A20 0.06082 -0.01137 -0.00001 0.36766 40 A21 0.00918 0.01785 0.00021 0.44966 41 A22 -0.07683 0.00355 0.00009 0.45217 42 A23 -0.09298 0.01803 0.00023 0.50487 43 A24 0.17209 -0.11900 0.000001000.00000 44 A25 0.15265 -0.14731 0.000001000.00000 45 A26 -0.03967 -0.00212 0.000001000.00000 46 A27 -0.01394 -0.02410 0.000001000.00000 47 A28 0.18331 -0.13323 0.000001000.00000 48 A29 -0.03257 0.02139 0.000001000.00000 49 A30 0.00101 0.02680 0.000001000.00000 50 A31 -0.00681 0.00203 0.000001000.00000 51 A32 0.02458 -0.01504 0.000001000.00000 52 A33 0.15301 -0.12762 0.000001000.00000 53 A34 -0.04048 -0.01698 0.000001000.00000 54 A35 0.04546 0.00552 0.000001000.00000 55 A36 0.12403 -0.15474 0.000001000.00000 56 A37 -0.05292 -0.00237 0.000001000.00000 57 A38 -0.02356 0.02860 0.000001000.00000 58 A39 -0.02848 0.02188 0.000001000.00000 59 A40 0.00560 0.00614 0.000001000.00000 60 A41 -0.16567 0.16112 0.000001000.00000 61 A42 -0.12798 0.15258 0.000001000.00000 62 D1 -0.20472 0.15178 0.000001000.00000 63 D2 -0.23139 0.16834 0.000001000.00000 64 D3 -0.06511 -0.01341 0.000001000.00000 65 D4 -0.09178 0.00316 0.000001000.00000 66 D5 -0.02998 -0.00770 0.000001000.00000 67 D6 -0.05665 0.00887 0.000001000.00000 68 D7 -0.04494 -0.03115 0.000001000.00000 69 D8 -0.07161 -0.01459 0.000001000.00000 70 D9 0.09621 -0.09176 0.000001000.00000 71 D10 -0.03907 0.06231 0.000001000.00000 72 D11 -0.02521 0.00573 0.000001000.00000 73 D12 0.02577 0.01365 0.000001000.00000 74 D13 0.04969 0.00330 0.000001000.00000 75 D14 0.06930 0.00376 0.000001000.00000 76 D15 0.03425 0.01862 0.000001000.00000 77 D16 0.05816 0.00827 0.000001000.00000 78 D17 0.07777 0.00873 0.000001000.00000 79 D18 0.06032 0.00850 0.000001000.00000 80 D19 0.08423 -0.00185 0.000001000.00000 81 D20 0.10384 -0.00139 0.000001000.00000 82 D21 0.04075 0.01045 0.000001000.00000 83 D22 0.07297 -0.00770 0.000001000.00000 84 D23 0.06791 -0.00181 0.000001000.00000 85 D24 0.03196 0.01871 0.000001000.00000 86 D25 0.05658 -0.00764 0.000001000.00000 87 D26 0.00453 0.03691 0.000001000.00000 88 D27 0.02915 0.01056 0.000001000.00000 89 D28 0.02155 0.02716 0.000001000.00000 90 D29 0.07575 -0.00795 0.000001000.00000 91 D30 0.06056 0.00566 0.000001000.00000 92 D31 0.04057 -0.00156 0.000001000.00000 93 D32 0.17898 -0.16345 0.000001000.00000 94 D33 -0.04020 -0.01010 0.000001000.00000 95 D34 -0.03251 0.01344 0.000001000.00000 96 D35 0.01689 0.02294 0.000001000.00000 97 D36 0.15530 -0.13896 0.000001000.00000 98 D37 -0.06388 0.01440 0.000001000.00000 99 D38 -0.05619 0.03794 0.000001000.00000 100 D39 0.01650 -0.02348 0.000001000.00000 101 D40 -0.03948 -0.01189 0.000001000.00000 102 D41 -0.04175 -0.00916 0.000001000.00000 103 D42 -0.02781 -0.01635 0.000001000.00000 104 D43 -0.08379 -0.00477 0.000001000.00000 105 D44 -0.08607 -0.00204 0.000001000.00000 106 D45 0.02893 -0.02910 0.000001000.00000 107 D46 -0.02705 -0.01752 0.000001000.00000 108 D47 -0.02932 -0.01478 0.000001000.00000 109 D48 -0.02100 -0.02070 0.000001000.00000 110 D49 -0.04578 -0.00225 0.000001000.00000 111 D50 -0.04020 -0.00705 0.000001000.00000 112 D51 -0.01219 0.01023 0.000001000.00000 113 D52 -0.20409 0.16380 0.000001000.00000 114 D53 -0.06348 -0.01041 0.000001000.00000 115 D54 0.05323 0.03110 0.000001000.00000 116 D55 0.04058 0.00761 0.000001000.00000 117 D56 -0.13867 0.18467 0.000001000.00000 118 D57 0.00194 0.01046 0.000001000.00000 119 D58 0.18727 -0.14313 0.000001000.00000 120 D59 0.17462 -0.16662 0.000001000.00000 121 D60 -0.00463 0.01044 0.000001000.00000 122 D61 0.13598 -0.16377 0.000001000.00000 123 D62 -0.05854 0.07732 0.000001000.00000 124 D63 0.07376 -0.09153 0.000001000.00000 125 D64 -0.02762 0.00724 0.000001000.00000 126 D65 0.11463 -0.08909 0.000001000.00000 127 D66 -0.02561 0.07928 0.000001000.00000 RFO step: Lambda0=1.375413751D-04 Lambda=-5.37910270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.02128526 RMS(Int)= 0.00049551 Iteration 2 RMS(Cart)= 0.00038953 RMS(Int)= 0.00024302 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60534 0.00016 0.00000 0.00240 0.00238 2.60772 R2 2.03975 0.00008 0.00000 0.00346 0.00351 2.04326 R3 2.05377 0.00001 0.00000 0.00033 0.00033 2.05410 R4 4.22335 0.00272 0.00000 0.03879 0.03892 4.26227 R5 4.39974 0.00482 0.00000 0.16225 0.16194 4.56168 R6 2.05746 -0.00001 0.00000 0.00026 0.00026 2.05772 R7 2.66739 0.00017 0.00000 -0.00204 -0.00219 2.66520 R8 4.30758 0.00426 0.00000 0.12533 0.12544 4.43303 R9 2.60649 0.00005 0.00000 0.00178 0.00163 2.60812 R10 2.05816 -0.00002 0.00000 -0.00004 -0.00004 2.05811 R11 2.05469 -0.00001 0.00000 -0.00008 -0.00008 2.05460 R12 2.04809 -0.00005 0.00000 0.00014 0.00014 2.04823 R13 4.32138 0.00215 0.00000 0.00346 0.00358 4.32496 R14 4.51854 0.00442 0.00000 0.13310 0.13278 4.65132 R15 2.60837 0.00001 0.00000 0.00288 0.00303 2.61140 R16 2.05248 -0.00001 0.00000 -0.00002 -0.00002 2.05246 R17 2.03856 -0.00004 0.00000 0.00429 0.00473 2.04330 R18 2.03925 -0.00001 0.00000 0.00366 0.00401 2.04327 R19 2.05358 -0.00002 0.00000 -0.00033 -0.00033 2.05325 A1 2.10078 -0.00002 0.00000 0.00144 0.00154 2.10231 A2 2.11396 -0.00007 0.00000 -0.00674 -0.00694 2.10702 A3 1.82229 -0.00026 0.00000 -0.01586 -0.01597 1.80633 A4 1.66990 -0.00005 0.00000 -0.00909 -0.00906 1.66084 A5 2.00517 -0.00004 0.00000 -0.00232 -0.00245 2.00272 A6 1.36967 0.00093 0.00000 0.04593 0.04606 1.41573 A7 1.83404 0.00045 0.00000 0.03186 0.03155 1.86559 A8 1.82970 -0.00024 0.00000 -0.00392 -0.00418 1.82552 A9 1.54014 -0.00008 0.00000 -0.00285 -0.00270 1.53744 A10 2.07862 -0.00006 0.00000 -0.00246 -0.00255 2.07607 A11 2.12660 0.00000 0.00000 0.00111 0.00106 2.12766 A12 2.06303 -0.00003 0.00000 -0.00214 -0.00222 2.06082 A13 1.28944 -0.00054 0.00000 -0.03649 -0.03639 1.25306 A14 2.13430 -0.00009 0.00000 -0.00203 -0.00221 2.13210 A15 2.06027 0.00000 0.00000 -0.00068 -0.00069 2.05958 A16 2.07336 0.00000 0.00000 -0.00048 -0.00047 2.07288 A17 2.10493 -0.00001 0.00000 -0.00230 -0.00235 2.10258 A18 2.10668 -0.00014 0.00000 -0.00055 -0.00065 2.10602 A19 1.77479 0.00002 0.00000 -0.00261 -0.00270 1.77209 A20 1.58197 0.00028 0.00000 0.00891 0.00904 1.59101 A21 1.99399 0.00011 0.00000 0.00274 0.00288 1.99687 A22 1.85886 -0.00081 0.00000 -0.01791 -0.01823 1.84063 A23 1.61063 -0.00074 0.00000 -0.02297 -0.02273 1.58789 A24 1.43267 0.00095 0.00000 0.02331 0.02365 1.45632 A25 1.89251 0.00053 0.00000 0.01306 0.01266 1.90517 A26 1.90441 -0.00038 0.00000 -0.00322 -0.00343 1.90098 A27 1.64487 -0.00055 0.00000 -0.02932 -0.02944 1.61542 A28 1.43342 0.00130 0.00000 0.06660 0.06685 1.50027 A29 2.11316 -0.00004 0.00000 -0.00386 -0.00421 2.10896 A30 2.10026 0.00005 0.00000 -0.00260 -0.00337 2.09690 A31 2.02219 -0.00011 0.00000 -0.00364 -0.00316 2.01903 A32 1.90911 0.00002 0.00000 -0.00065 -0.00073 1.90839 A33 1.41707 0.00125 0.00000 0.06545 0.06560 1.48267 A34 1.69008 -0.00085 0.00000 -0.03899 -0.03924 1.65083 A35 1.74116 0.00014 0.00000 0.00102 0.00097 1.74213 A36 1.88772 0.00083 0.00000 0.05454 0.05440 1.94212 A37 1.39505 -0.00070 0.00000 -0.03795 -0.03784 1.35720 A38 2.10132 -0.00010 0.00000 -0.00282 -0.00366 2.09766 A39 2.10728 -0.00003 0.00000 -0.00397 -0.00440 2.10288 A40 2.01446 0.00001 0.00000 -0.00104 -0.00014 2.01432 A41 1.24487 -0.00089 0.00000 -0.05754 -0.05714 1.18773 A42 1.24875 -0.00078 0.00000 -0.05260 -0.05232 1.19643 D1 2.84362 -0.00021 0.00000 -0.01590 -0.01584 2.82777 D2 -0.48620 -0.00079 0.00000 -0.03794 -0.03790 -0.52410 D3 0.09577 0.00016 0.00000 0.00732 0.00738 0.10315 D4 3.04913 -0.00042 0.00000 -0.01472 -0.01468 3.03446 D5 -1.95741 0.00073 0.00000 0.02950 0.02963 -1.92778 D6 0.99595 0.00016 0.00000 0.00746 0.00758 1.00353 D7 -1.49907 0.00029 0.00000 0.01695 0.01672 -1.48235 D8 1.45429 -0.00029 0.00000 -0.00509 -0.00533 1.44896 D9 1.74660 0.00022 0.00000 0.00707 0.00730 1.75390 D10 -1.76547 -0.00014 0.00000 -0.01580 -0.01565 -1.78112 D11 -0.10452 -0.00002 0.00000 -0.00417 -0.00404 -0.10856 D12 -0.78936 -0.00024 0.00000 -0.01633 -0.01647 -0.80583 D13 1.29156 0.00004 0.00000 0.00138 0.00160 1.29315 D14 -2.98858 0.00023 0.00000 0.00878 0.00842 -2.98017 D15 1.28243 -0.00006 0.00000 -0.00505 -0.00531 1.27712 D16 -2.91985 0.00022 0.00000 0.01266 0.01276 -2.90709 D17 -0.91680 0.00041 0.00000 0.02006 0.01958 -0.89723 D18 -3.02899 0.00011 0.00000 0.00220 0.00210 -3.02689 D19 -0.94808 0.00040 0.00000 0.01992 0.02017 -0.92791 D20 1.05496 0.00058 0.00000 0.02732 0.02699 1.08195 D21 -1.93159 0.00020 0.00000 0.00945 0.00958 -1.92201 D22 0.22508 0.00030 0.00000 0.01697 0.01720 0.24229 D23 2.23794 0.00028 0.00000 0.01673 0.01698 2.25492 D24 -0.00278 0.00016 0.00000 0.00152 0.00155 -0.00122 D25 -2.95518 0.00065 0.00000 0.02116 0.02120 -2.93399 D26 2.95220 -0.00041 0.00000 -0.02036 -0.02035 2.93185 D27 -0.00020 0.00007 0.00000 -0.00073 -0.00071 -0.00092 D28 -1.97947 0.00000 0.00000 -0.00253 -0.00269 -1.98216 D29 0.23077 0.00034 0.00000 0.01978 0.02024 0.25101 D30 2.21371 0.00011 0.00000 0.00529 0.00521 2.21893 D31 -3.03794 0.00039 0.00000 0.00991 0.00993 -3.02801 D32 0.54031 0.00048 0.00000 0.00954 0.00957 0.54988 D33 -0.98980 -0.00063 0.00000 -0.01628 -0.01659 -1.00639 D34 -1.41424 -0.00030 0.00000 -0.01161 -0.01123 -1.42547 D35 -0.08690 -0.00010 0.00000 -0.00989 -0.00988 -0.09677 D36 -2.79183 -0.00001 0.00000 -0.01025 -0.01024 -2.80208 D37 1.96124 -0.00112 0.00000 -0.03607 -0.03640 1.92485 D38 1.53680 -0.00079 0.00000 -0.03141 -0.03104 1.50576 D39 0.91314 0.00024 0.00000 0.00012 0.00029 0.91342 D40 3.09471 -0.00019 0.00000 -0.01916 -0.01891 3.07580 D41 -1.17172 -0.00021 0.00000 -0.01831 -0.01845 -1.19017 D42 3.13183 -0.00015 0.00000 -0.01256 -0.01235 3.11948 D43 -0.96978 -0.00058 0.00000 -0.03184 -0.03155 -1.00133 D44 1.04697 -0.00060 0.00000 -0.03099 -0.03109 1.01589 D45 -1.17857 0.00024 0.00000 -0.00312 -0.00300 -1.18157 D46 1.00301 -0.00020 0.00000 -0.02240 -0.02220 0.98081 D47 3.01976 -0.00022 0.00000 -0.02155 -0.02174 2.99802 D48 2.01635 -0.00019 0.00000 -0.01751 -0.01774 1.99862 D49 -2.16088 -0.00021 0.00000 -0.02017 -0.02050 -2.18138 D50 -0.12723 -0.00027 0.00000 -0.02349 -0.02382 -0.15105 D51 -0.07414 0.00012 0.00000 0.01159 0.01157 -0.06257 D52 -1.66315 -0.00136 0.00000 -0.06651 -0.06665 -1.72980 D53 1.86064 -0.00100 0.00000 -0.04240 -0.04248 1.81816 D54 -1.94995 0.00114 0.00000 0.05399 0.05407 -1.89588 D55 -1.48166 0.00076 0.00000 0.04420 0.04402 -1.43764 D56 2.74423 -0.00034 0.00000 -0.02411 -0.02415 2.72008 D57 -0.01517 0.00002 0.00000 0.00000 0.00001 -0.01516 D58 1.53155 0.00150 0.00000 0.08966 0.08980 1.62135 D59 1.99983 0.00112 0.00000 0.07987 0.07975 2.07958 D60 -0.05746 0.00001 0.00000 0.01156 0.01158 -0.04589 D61 -2.81686 0.00038 0.00000 0.03568 0.03575 -2.78112 D62 -1.87771 -0.00030 0.00000 -0.03413 -0.03451 -1.91222 D63 1.58680 0.00003 0.00000 -0.00019 -0.00035 1.58645 D64 -0.10760 -0.00005 0.00000 -0.00605 -0.00620 -0.11380 D65 1.87390 0.00072 0.00000 0.03625 0.03667 1.91057 D66 -1.63052 0.00037 0.00000 0.01277 0.01282 -1.61770 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.123407 0.001800 NO RMS Displacement 0.021329 0.001200 NO Predicted change in Energy=-2.647229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379557 -0.383650 1.387488 2 6 0 -0.360269 0.759858 0.615300 3 1 0 -0.828672 -1.292050 1.010398 4 1 0 -0.315921 -0.323254 2.470926 5 1 0 -0.182673 1.719309 1.098632 6 6 0 -0.313169 0.707403 -0.793300 7 6 0 -0.282150 -0.487475 -1.483331 8 1 0 -0.102076 1.629751 -1.332622 9 1 0 -0.140036 -0.498128 -2.561200 10 1 0 -0.776770 -1.367158 -1.087992 11 6 0 1.591345 -1.471040 -0.611191 12 6 0 1.497851 -1.469128 0.767534 13 1 0 1.435327 -2.383994 -1.178482 14 1 0 2.143481 -0.692347 -1.119050 15 1 0 2.011342 -0.713793 1.346236 16 1 0 1.252276 -2.381137 1.304647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379949 0.000000 3 H 1.081246 2.141456 0.000000 4 H 1.086985 2.149057 1.826095 0.000000 5 H 2.131816 1.088897 3.081134 2.464348 0.000000 6 C 2.439394 1.410363 2.741694 3.423074 2.149509 7 C 2.874346 2.442579 2.676697 3.957810 3.397988 8 H 3.395553 2.148902 3.815050 4.280997 2.434237 9 H 3.957601 3.423621 3.723015 5.038235 4.279394 10 H 2.693151 2.756605 2.100374 3.737381 3.828910 11 C 3.010247 3.207800 2.918573 3.801910 4.031000 12 C 2.255496 2.905885 2.345858 2.739405 3.619382 13 H 3.725504 4.040498 3.333051 4.542213 4.963897 14 H 3.569838 3.374261 3.705116 4.367244 4.018108 15 H 2.413937 2.886252 2.917679 2.614116 3.285574 16 H 2.580638 3.597409 2.367073 2.838015 4.349158 6 7 8 9 10 6 C 0.000000 7 C 1.380159 0.000000 8 H 1.089107 2.130208 0.000000 9 H 2.146800 1.087249 2.457380 0.000000 10 H 2.146060 1.083875 3.081642 1.825099 0.000000 11 C 2.899302 2.288670 3.605973 2.783302 2.417871 12 C 3.233154 3.032893 4.071054 3.834838 2.937223 13 H 3.572442 2.576712 4.300874 2.819604 2.436292 14 H 2.846146 2.461374 3.237327 2.707761 2.997366 15 H 3.464212 3.649352 4.139447 4.465758 3.758447 16 H 4.048590 3.703139 4.987653 4.519847 3.296953 11 12 13 14 15 11 C 0.000000 12 C 1.381893 0.000000 13 H 1.086115 2.151248 0.000000 14 H 1.081266 2.139959 1.834852 0.000000 15 H 2.140407 1.081250 3.081488 2.468918 0.000000 16 H 2.147948 1.086534 2.489869 3.085541 1.832470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367702 1.451990 0.478983 2 6 0 -1.286031 0.762406 -0.286134 3 1 0 -0.023037 1.045725 1.419858 4 1 0 -0.262127 2.529541 0.382674 5 1 0 -1.836767 1.297606 -1.058110 6 6 0 -1.357328 -0.646113 -0.275499 7 6 0 -0.514380 -1.418551 0.497559 8 1 0 -1.961017 -1.133390 -1.039878 9 1 0 -0.521158 -2.501973 0.406670 10 1 0 -0.143529 -1.051010 1.447384 11 6 0 1.539887 -0.755365 -0.262822 12 6 0 1.615386 0.623252 -0.204991 13 1 0 2.061685 -1.372403 0.462875 14 1 0 1.270954 -1.246089 -1.188026 15 1 0 1.447561 1.214725 -1.094427 16 1 0 2.188449 1.111551 0.578411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3626566 3.4671034 2.2550343 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3560468634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.002064 0.005177 -0.014601 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542532258 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D+02 5.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 6.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-02 6.91D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.83D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.82D-08 3.66D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-11 7.74D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 68.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003567193 -0.000338879 -0.000239363 2 6 -0.001335766 0.000082524 0.000241601 3 1 -0.003078423 -0.000340649 0.000839871 4 1 0.000254642 0.000396559 -0.000024380 5 1 0.000444348 -0.000063925 -0.000030120 6 6 -0.000935549 0.000140655 -0.000384017 7 6 -0.003749007 -0.000564816 -0.000071912 8 1 0.000851516 -0.000102247 0.000159195 9 1 0.000601334 0.000408114 0.000083707 10 1 -0.000216101 -0.000002544 -0.000312830 11 6 0.000787448 0.001382568 0.000454643 12 6 0.003943790 0.001599592 -0.000842129 13 1 -0.000913087 0.000084240 0.000131460 14 1 0.003945802 -0.001475328 -0.000159415 15 1 0.003833196 -0.001344651 0.000332580 16 1 -0.000866951 0.000138788 -0.000178889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945802 RMS 0.001442914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002740602 RMS 0.000500433 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02201 0.00103 0.00449 0.00697 0.01025 Eigenvalues --- 0.01077 0.01207 0.01308 0.01445 0.01648 Eigenvalues --- 0.01662 0.01800 0.02002 0.02199 0.02941 Eigenvalues --- 0.03036 0.03355 0.03580 0.03991 0.04170 Eigenvalues --- 0.04622 0.04754 0.05000 0.06313 0.08591 Eigenvalues --- 0.12227 0.12375 0.15404 0.29633 0.31903 Eigenvalues --- 0.32938 0.34724 0.35408 0.35628 0.36009 Eigenvalues --- 0.36107 0.36184 0.36318 0.36762 0.44743 Eigenvalues --- 0.45086 0.503301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 D56 D61 1 0.48695 0.42865 0.20233 0.18422 -0.16750 D2 D32 R5 D59 A13 1 0.16644 -0.16090 0.15952 -0.15541 0.15233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03246 -0.06486 0.00140 -0.02201 2 R2 -0.00569 -0.00077 0.00033 0.00103 3 R3 -0.00227 -0.00044 -0.00032 0.00449 4 R4 0.00265 0.42865 0.00233 0.00697 5 R5 0.29308 0.15952 0.00112 0.01025 6 R6 -0.00326 0.00062 0.00324 0.01077 7 R7 -0.03606 0.07345 0.00266 0.01207 8 R8 0.28296 0.13621 0.00033 0.01308 9 R9 0.02876 -0.06632 -0.00109 0.01445 10 R10 -0.00322 0.00076 -0.00009 0.01648 11 R11 -0.00222 -0.00073 0.00053 0.01662 12 R12 -0.00341 -0.00321 0.00063 0.01800 13 R13 -0.09946 0.48695 -0.00003 0.02002 14 R14 0.25686 0.20233 0.00116 0.02199 15 R15 0.04698 -0.08751 0.00048 0.02941 16 R16 -0.00304 0.00102 0.00064 0.03036 17 R17 0.00316 -0.00079 0.00053 0.03355 18 R18 -0.00169 -0.00007 0.00081 0.03580 19 R19 -0.00295 0.00096 -0.00002 0.03991 20 A1 -0.01626 0.02823 0.00013 0.04170 21 A2 -0.02760 0.01220 -0.00017 0.04622 22 A3 0.01172 -0.01719 0.00017 0.04754 23 A4 0.04253 -0.00719 -0.00040 0.05000 24 A5 -0.00602 0.01666 -0.00014 0.06313 25 A6 0.14549 -0.12632 0.00031 0.08591 26 A7 0.11271 -0.14835 -0.00004 0.12227 27 A8 -0.02153 -0.00303 0.00002 0.12375 28 A9 -0.03555 0.01232 -0.00004 0.15404 29 A10 -0.00535 -0.00550 -0.00015 0.29633 30 A11 -0.00315 0.03156 -0.00017 0.31903 31 A12 0.00401 -0.02260 -0.00013 0.32938 32 A13 -0.12304 0.15233 -0.00008 0.34724 33 A14 -0.00558 0.03158 0.00000 0.35408 34 A15 0.00598 -0.02341 -0.00004 0.35628 35 A16 -0.00426 -0.00334 0.00000 0.36009 36 A17 -0.02603 0.01952 0.00000 0.36107 37 A18 -0.03604 0.02310 0.00001 0.36184 38 A19 0.03933 -0.03483 0.00000 0.36318 39 A20 0.06341 -0.01807 -0.00003 0.36762 40 A21 0.01021 0.01723 0.00013 0.44743 41 A22 -0.07381 -0.00077 0.00000 0.45086 42 A23 -0.09015 0.01286 0.00009 0.50330 43 A24 0.16698 -0.11062 0.000001000.00000 44 A25 0.14436 -0.13661 0.000001000.00000 45 A26 -0.03538 -0.00398 0.000001000.00000 46 A27 -0.01466 -0.03514 0.000001000.00000 47 A28 0.18208 -0.12404 0.000001000.00000 48 A29 -0.03521 0.02379 0.000001000.00000 49 A30 -0.00363 0.03020 0.000001000.00000 50 A31 -0.00535 0.00313 0.000001000.00000 51 A32 0.02606 -0.01309 0.000001000.00000 52 A33 0.15319 -0.11783 0.000001000.00000 53 A34 -0.04064 -0.02910 0.000001000.00000 54 A35 0.04826 0.00611 0.000001000.00000 55 A36 0.12309 -0.14310 0.000001000.00000 56 A37 -0.05433 -0.01513 0.000001000.00000 57 A38 -0.02815 0.03073 0.000001000.00000 58 A39 -0.03044 0.02341 0.000001000.00000 59 A40 0.00785 0.00662 0.000001000.00000 60 A41 -0.16219 0.14971 0.000001000.00000 61 A42 -0.12749 0.14047 0.000001000.00000 62 D1 -0.21419 0.15002 0.000001000.00000 63 D2 -0.23869 0.16644 0.000001000.00000 64 D3 -0.07344 -0.01339 0.000001000.00000 65 D4 -0.09794 0.00303 0.000001000.00000 66 D5 -0.03927 -0.00288 0.000001000.00000 67 D6 -0.06377 0.01354 0.000001000.00000 68 D7 -0.05453 -0.02470 0.000001000.00000 69 D8 -0.07903 -0.00828 0.000001000.00000 70 D9 0.09720 -0.09325 0.000001000.00000 71 D10 -0.04035 0.05969 0.000001000.00000 72 D11 -0.02785 0.00647 0.000001000.00000 73 D12 0.02811 0.01170 0.000001000.00000 74 D13 0.05518 0.00127 0.000001000.00000 75 D14 0.07272 0.00412 0.000001000.00000 76 D15 0.03813 0.01785 0.000001000.00000 77 D16 0.06519 0.00742 0.000001000.00000 78 D17 0.08273 0.01027 0.000001000.00000 79 D18 0.06457 0.00798 0.000001000.00000 80 D19 0.09164 -0.00245 0.000001000.00000 81 D20 0.10918 0.00040 0.000001000.00000 82 D21 0.04572 0.01048 0.000001000.00000 83 D22 0.08152 -0.00833 0.000001000.00000 84 D23 0.07584 -0.00271 0.000001000.00000 85 D24 0.03579 0.01800 0.000001000.00000 86 D25 0.05759 -0.00802 0.000001000.00000 87 D26 0.01042 0.03619 0.000001000.00000 88 D27 0.03223 0.01016 0.000001000.00000 89 D28 0.02460 0.02534 0.000001000.00000 90 D29 0.08573 -0.00899 0.000001000.00000 91 D30 0.06732 0.00340 0.000001000.00000 92 D31 0.04136 0.00273 0.000001000.00000 93 D32 0.17706 -0.16090 0.000001000.00000 94 D33 -0.03595 -0.01446 0.000001000.00000 95 D34 -0.02694 0.00777 0.000001000.00000 96 D35 0.02056 0.02669 0.000001000.00000 97 D36 0.15627 -0.13695 0.000001000.00000 98 D37 -0.05675 0.00949 0.000001000.00000 99 D38 -0.04773 0.03172 0.000001000.00000 100 D39 0.00853 -0.02029 0.000001000.00000 101 D40 -0.04656 -0.01095 0.000001000.00000 102 D41 -0.04823 -0.00776 0.000001000.00000 103 D42 -0.03532 -0.01572 0.000001000.00000 104 D43 -0.09040 -0.00637 0.000001000.00000 105 D44 -0.09207 -0.00318 0.000001000.00000 106 D45 0.01764 -0.02566 0.000001000.00000 107 D46 -0.03745 -0.01632 0.000001000.00000 108 D47 -0.03911 -0.01313 0.000001000.00000 109 D48 -0.02753 -0.02159 0.000001000.00000 110 D49 -0.05459 -0.00220 0.000001000.00000 111 D50 -0.05174 -0.00467 0.000001000.00000 112 D51 -0.00877 0.00879 0.000001000.00000 113 D52 -0.20135 0.14889 0.000001000.00000 114 D53 -0.05900 -0.02520 0.000001000.00000 115 D54 0.05317 0.04411 0.000001000.00000 116 D55 0.04134 0.02221 0.000001000.00000 117 D56 -0.13940 0.18422 0.000001000.00000 118 D57 0.00294 0.01012 0.000001000.00000 119 D58 0.19113 -0.13351 0.000001000.00000 120 D59 0.17930 -0.15541 0.000001000.00000 121 D60 -0.00144 0.00660 0.000001000.00000 122 D61 0.14090 -0.16750 0.000001000.00000 123 D62 -0.06598 0.07399 0.000001000.00000 124 D63 0.07141 -0.09877 0.000001000.00000 125 D64 -0.03165 0.00863 0.000001000.00000 126 D65 0.11687 -0.08079 0.000001000.00000 127 D66 -0.02664 0.08827 0.000001000.00000 RFO step: Lambda0=8.926787312D-05 Lambda=-2.25639836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.02299771 RMS(Int)= 0.00067381 Iteration 2 RMS(Cart)= 0.00053830 RMS(Int)= 0.00032380 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00032380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60772 0.00002 0.00000 0.00362 0.00360 2.61133 R2 2.04326 0.00008 0.00000 0.00372 0.00373 2.04699 R3 2.05410 0.00001 0.00000 0.00042 0.00042 2.05453 R4 4.26227 0.00154 0.00000 0.02911 0.02940 4.29167 R5 4.56168 0.00274 0.00000 0.16668 0.16614 4.72782 R6 2.05772 0.00000 0.00000 0.00029 0.00029 2.05800 R7 2.66520 0.00022 0.00000 -0.00361 -0.00381 2.66139 R8 4.43303 0.00233 0.00000 0.11463 0.11484 4.54787 R9 2.60812 0.00001 0.00000 0.00336 0.00317 2.61129 R10 2.05811 0.00000 0.00000 -0.00006 -0.00006 2.05806 R11 2.05460 -0.00001 0.00000 0.00001 0.00001 2.05462 R12 2.04823 -0.00002 0.00000 0.00018 0.00018 2.04841 R13 4.32496 0.00114 0.00000 -0.01735 -0.01713 4.30783 R14 4.65132 0.00241 0.00000 0.12069 0.12016 4.77148 R15 2.61140 -0.00011 0.00000 0.00468 0.00487 2.61627 R16 2.05246 -0.00001 0.00000 0.00006 0.00006 2.05252 R17 2.04330 -0.00011 0.00000 0.00394 0.00461 2.04791 R18 2.04327 -0.00007 0.00000 0.00371 0.00423 2.04749 R19 2.05325 -0.00001 0.00000 -0.00029 -0.00029 2.05296 A1 2.10231 0.00002 0.00000 0.00275 0.00281 2.10513 A2 2.10702 -0.00007 0.00000 -0.00853 -0.00871 2.09830 A3 1.80633 -0.00015 0.00000 -0.01507 -0.01518 1.79115 A4 1.66084 -0.00001 0.00000 -0.00829 -0.00821 1.65263 A5 2.00272 -0.00002 0.00000 -0.00306 -0.00322 1.99950 A6 1.41573 0.00048 0.00000 0.04511 0.04525 1.46098 A7 1.86559 0.00018 0.00000 0.02977 0.02935 1.89494 A8 1.82552 -0.00012 0.00000 -0.00241 -0.00271 1.82281 A9 1.53744 -0.00002 0.00000 -0.00019 0.00002 1.53745 A10 2.07607 -0.00005 0.00000 -0.00339 -0.00347 2.07261 A11 2.12766 0.00001 0.00000 0.00173 0.00166 2.12932 A12 2.06082 -0.00002 0.00000 -0.00222 -0.00228 2.05854 A13 1.25306 -0.00027 0.00000 -0.03642 -0.03629 1.21677 A14 2.13210 -0.00007 0.00000 -0.00223 -0.00247 2.12963 A15 2.05958 -0.00001 0.00000 -0.00081 -0.00081 2.05877 A16 2.07288 0.00003 0.00000 -0.00078 -0.00074 2.07214 A17 2.10258 -0.00002 0.00000 -0.00409 -0.00400 2.09858 A18 2.10602 -0.00005 0.00000 -0.00047 -0.00067 2.10536 A19 1.77209 0.00003 0.00000 0.00427 0.00424 1.77633 A20 1.59101 0.00021 0.00000 0.02251 0.02264 1.61365 A21 1.99687 0.00007 0.00000 0.00153 0.00159 1.99845 A22 1.84063 -0.00039 0.00000 -0.01386 -0.01430 1.82633 A23 1.58789 -0.00035 0.00000 -0.02403 -0.02362 1.56428 A24 1.45632 0.00039 0.00000 0.01844 0.01889 1.47521 A25 1.90517 0.00013 0.00000 0.00664 0.00603 1.91121 A26 1.90098 -0.00015 0.00000 0.00025 -0.00009 1.90089 A27 1.61542 -0.00037 0.00000 -0.02803 -0.02808 1.58734 A28 1.50027 0.00075 0.00000 0.07114 0.07142 1.57169 A29 2.10896 -0.00003 0.00000 -0.00757 -0.00789 2.10107 A30 2.09690 0.00003 0.00000 -0.00206 -0.00324 2.09366 A31 2.01903 -0.00007 0.00000 -0.00525 -0.00484 2.01419 A32 1.90839 -0.00001 0.00000 -0.00144 -0.00167 1.90671 A33 1.48267 0.00073 0.00000 0.07323 0.07342 1.55609 A34 1.65083 -0.00053 0.00000 -0.04355 -0.04378 1.60705 A35 1.74213 0.00006 0.00000 -0.00261 -0.00274 1.73939 A36 1.94212 0.00050 0.00000 0.06287 0.06271 2.00483 A37 1.35720 -0.00045 0.00000 -0.04132 -0.04118 1.31602 A38 2.09766 -0.00003 0.00000 -0.00123 -0.00237 2.09529 A39 2.10288 -0.00002 0.00000 -0.00588 -0.00642 2.09646 A40 2.01432 -0.00002 0.00000 -0.00257 -0.00142 2.01290 A41 1.18773 -0.00050 0.00000 -0.06188 -0.06143 1.12630 A42 1.19643 -0.00044 0.00000 -0.05915 -0.05877 1.13765 D1 2.82777 -0.00008 0.00000 -0.01824 -0.01815 2.80963 D2 -0.52410 -0.00041 0.00000 -0.04014 -0.04006 -0.56416 D3 0.10315 0.00010 0.00000 0.00716 0.00725 0.11039 D4 3.03446 -0.00023 0.00000 -0.01475 -0.01467 3.01979 D5 -1.92778 0.00041 0.00000 0.02686 0.02706 -1.90072 D6 1.00353 0.00008 0.00000 0.00495 0.00515 1.00868 D7 -1.48235 0.00014 0.00000 0.01316 0.01288 -1.46947 D8 1.44896 -0.00019 0.00000 -0.00874 -0.00903 1.43993 D9 1.75390 0.00010 0.00000 0.00803 0.00834 1.76224 D10 -1.78112 -0.00008 0.00000 -0.01728 -0.01706 -1.79818 D11 -0.10856 -0.00003 0.00000 -0.00386 -0.00367 -0.11223 D12 -0.80583 -0.00017 0.00000 -0.02343 -0.02361 -0.82943 D13 1.29315 0.00006 0.00000 0.00110 0.00133 1.29448 D14 -2.98017 0.00011 0.00000 0.00458 0.00414 -2.97603 D15 1.27712 -0.00005 0.00000 -0.01147 -0.01175 1.26536 D16 -2.90709 0.00018 0.00000 0.01306 0.01318 -2.89391 D17 -0.89723 0.00023 0.00000 0.01654 0.01599 -0.88123 D18 -3.02689 0.00005 0.00000 -0.00475 -0.00484 -3.03173 D19 -0.92791 0.00027 0.00000 0.01978 0.02010 -0.90781 D20 1.08195 0.00032 0.00000 0.02326 0.02291 1.10486 D21 -1.92201 0.00014 0.00000 0.00868 0.00883 -1.91318 D22 0.24229 0.00022 0.00000 0.01749 0.01770 0.25999 D23 2.25492 0.00021 0.00000 0.01739 0.01767 2.27258 D24 -0.00122 0.00006 0.00000 -0.00118 -0.00110 -0.00232 D25 -2.93399 0.00035 0.00000 0.02006 0.02014 -2.91385 D26 2.93185 -0.00027 0.00000 -0.02304 -0.02298 2.90886 D27 -0.00092 0.00002 0.00000 -0.00180 -0.00174 -0.00266 D28 -1.98216 0.00000 0.00000 -0.00783 -0.00797 -1.99013 D29 0.25101 0.00026 0.00000 0.02195 0.02257 0.27359 D30 2.21893 0.00006 0.00000 0.00098 0.00079 2.21972 D31 -3.02801 0.00019 0.00000 0.00779 0.00783 -3.02018 D32 0.54988 0.00018 0.00000 0.01551 0.01556 0.56543 D33 -1.00639 -0.00029 0.00000 -0.00866 -0.00911 -1.01550 D34 -1.42547 -0.00010 0.00000 -0.00700 -0.00646 -1.43193 D35 -0.09677 -0.00011 0.00000 -0.01361 -0.01357 -0.11035 D36 -2.80208 -0.00012 0.00000 -0.00589 -0.00585 -2.80793 D37 1.92485 -0.00059 0.00000 -0.03006 -0.03052 1.89433 D38 1.50576 -0.00039 0.00000 -0.02840 -0.02787 1.47789 D39 0.91342 0.00007 0.00000 -0.01385 -0.01352 0.89990 D40 3.07580 -0.00017 0.00000 -0.03448 -0.03422 3.04158 D41 -1.19017 -0.00020 0.00000 -0.03703 -0.03716 -1.22733 D42 3.11948 -0.00011 0.00000 -0.02272 -0.02245 3.09703 D43 -1.00133 -0.00035 0.00000 -0.04335 -0.04315 -1.04448 D44 1.01589 -0.00039 0.00000 -0.04590 -0.04609 0.96980 D45 -1.18157 0.00006 0.00000 -0.01643 -0.01618 -1.19775 D46 0.98081 -0.00018 0.00000 -0.03706 -0.03688 0.94393 D47 2.99802 -0.00022 0.00000 -0.03961 -0.03982 2.95820 D48 1.99862 -0.00018 0.00000 -0.03158 -0.03185 1.96677 D49 -2.18138 -0.00020 0.00000 -0.03577 -0.03623 -2.21761 D50 -0.15105 -0.00024 0.00000 -0.04237 -0.04274 -0.19379 D51 -0.06257 0.00011 0.00000 0.02294 0.02292 -0.03965 D52 -1.72980 -0.00076 0.00000 -0.06553 -0.06570 -1.79550 D53 1.81816 -0.00058 0.00000 -0.03745 -0.03750 1.78066 D54 -1.89588 0.00070 0.00000 0.06236 0.06244 -1.83343 D55 -1.43764 0.00050 0.00000 0.05205 0.05183 -1.38582 D56 2.72008 -0.00017 0.00000 -0.02610 -0.02618 2.69390 D57 -0.01516 0.00001 0.00000 0.00198 0.00203 -0.01313 D58 1.62135 0.00095 0.00000 0.10955 0.10970 1.73105 D59 2.07958 0.00074 0.00000 0.09923 0.09908 2.17866 D60 -0.04589 0.00007 0.00000 0.02108 0.02108 -0.02481 D61 -2.78112 0.00026 0.00000 0.04916 0.04928 -2.73183 D62 -1.91222 -0.00027 0.00000 -0.04207 -0.04258 -1.95480 D63 1.58645 -0.00005 0.00000 0.00331 0.00308 1.58953 D64 -0.11380 -0.00006 0.00000 -0.00710 -0.00739 -0.12119 D65 1.91057 0.00042 0.00000 0.04108 0.04178 1.95235 D66 -1.61770 0.00024 0.00000 0.01360 0.01375 -1.60395 Item Value Threshold Converged? Maximum Force 0.002741 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.131316 0.001800 NO RMS Displacement 0.023030 0.001200 NO Predicted change in Energy=-1.243750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399087 -0.392908 1.389279 2 6 0 -0.380559 0.753146 0.617439 3 1 0 -0.874106 -1.295700 1.025011 4 1 0 -0.328401 -0.324718 2.472044 5 1 0 -0.189903 1.708949 1.103362 6 6 0 -0.324416 0.704946 -0.788962 7 6 0 -0.281829 -0.490971 -1.479933 8 1 0 -0.095575 1.626269 -1.322706 9 1 0 -0.125415 -0.496442 -2.555866 10 1 0 -0.785980 -1.369740 -1.094459 11 6 0 1.594547 -1.458588 -0.619975 12 6 0 1.513461 -1.444782 0.762052 13 1 0 1.398254 -2.372760 -1.172667 14 1 0 2.208026 -0.727524 -1.133402 15 1 0 2.080832 -0.718410 1.331626 16 1 0 1.240481 -2.347599 1.301151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 H 1.083222 2.146503 0.000000 4 H 1.087210 2.145709 1.826063 0.000000 5 H 2.131504 1.089049 3.082562 2.455254 0.000000 6 C 2.440408 1.408347 2.755947 3.419705 2.146393 7 C 2.873281 2.440604 2.696873 3.955746 3.394335 8 H 3.394710 2.146561 3.828288 4.273252 2.429308 9 H 3.955981 3.420005 3.744600 5.034934 4.272921 10 H 2.696821 2.757102 2.122592 3.744514 3.829367 11 C 3.024459 3.213099 2.970986 3.813656 4.023361 12 C 2.271056 2.905016 2.406627 2.751558 3.600550 13 H 3.703217 4.017455 3.339681 4.523244 4.935879 14 H 3.643202 3.458121 3.805405 4.426618 4.085287 15 H 2.501854 2.955331 3.026373 2.694429 3.331728 16 H 2.552796 3.565088 2.377861 2.815036 4.305891 6 7 8 9 10 6 C 0.000000 7 C 1.381837 0.000000 8 H 1.089076 2.131224 0.000000 9 H 2.145899 1.087256 2.455091 0.000000 10 H 2.147252 1.083971 3.082990 1.826118 0.000000 11 C 2.896870 2.279605 3.587016 2.762547 2.428978 12 C 3.225642 3.026437 4.045562 3.820188 2.956297 13 H 3.547830 2.541303 4.271565 2.784847 2.404796 14 H 2.929824 2.524959 3.298902 2.742580 3.062356 15 H 3.508283 3.679506 4.156891 4.475420 3.811657 16 H 4.016903 3.674089 4.945837 4.490995 3.286594 11 12 13 14 15 11 C 0.000000 12 C 1.384472 0.000000 13 H 1.086145 2.148849 0.000000 14 H 1.083705 2.142340 1.834141 0.000000 15 H 2.143148 1.083486 3.078031 2.468324 0.000000 16 H 2.146260 1.086381 2.478972 3.080233 1.833406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427788 1.443435 0.483731 2 6 0 -1.311693 0.719054 -0.293126 3 1 0 -0.105341 1.068673 1.447552 4 1 0 -0.358855 2.522730 0.372398 5 1 0 -1.856291 1.232599 -1.084146 6 6 0 -1.331568 -0.689129 -0.285002 7 6 0 -0.466707 -1.429547 0.498113 8 1 0 -1.892613 -1.196388 -1.068585 9 1 0 -0.428816 -2.511646 0.399361 10 1 0 -0.131895 -1.053726 1.458141 11 6 0 1.564950 -0.711573 -0.245849 12 6 0 1.591814 0.672226 -0.212070 13 1 0 2.070635 -1.289738 0.522083 14 1 0 1.404075 -1.226936 -1.185497 15 1 0 1.475145 1.239687 -1.127667 16 1 0 2.109901 1.187949 0.591572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445353 3.4579218 2.2557556 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0593847238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.002075 0.004778 -0.016875 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543777645 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D+02 7.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 6.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D-02 6.87D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.08D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D-08 4.54D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.18D-11 8.42D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 68.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001141104 0.000050945 0.000047938 2 6 -0.000358936 0.000014190 0.000210222 3 1 -0.000704484 -0.000177268 0.000188947 4 1 0.000041528 0.000114171 -0.000006999 5 1 0.000106766 -0.000017930 -0.000003878 6 6 -0.000342766 0.000011642 -0.000188659 7 6 -0.000932668 -0.000005563 -0.000115001 8 1 0.000223330 -0.000024494 0.000044080 9 1 0.000124460 0.000200261 0.000016213 10 1 0.000071924 -0.000104699 -0.000153189 11 6 0.000231656 0.000588674 0.000349928 12 6 0.001331779 0.000494012 -0.000484934 13 1 -0.000294091 0.000025914 0.000077984 14 1 0.000916623 -0.000732529 -0.000140624 15 1 0.000917408 -0.000530284 0.000112718 16 1 -0.000191426 0.000092960 0.000045255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331779 RMS 0.000425799 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000767197 RMS 0.000142425 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02225 0.00113 0.00455 0.00673 0.01007 Eigenvalues --- 0.01078 0.01181 0.01296 0.01433 0.01677 Eigenvalues --- 0.01704 0.01859 0.02010 0.02237 0.02912 Eigenvalues --- 0.03081 0.03372 0.03570 0.04060 0.04217 Eigenvalues --- 0.04629 0.04783 0.05029 0.06326 0.08700 Eigenvalues --- 0.12221 0.12332 0.15403 0.29075 0.31218 Eigenvalues --- 0.32581 0.34745 0.35375 0.35611 0.36003 Eigenvalues --- 0.36067 0.36128 0.36280 0.36740 0.44403 Eigenvalues --- 0.44806 0.500941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D56 1 0.49063 0.43021 0.23009 0.18976 0.18136 D61 D2 R8 D32 D1 1 -0.17209 0.16265 0.15875 -0.15729 0.14754 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03339 -0.06618 0.00064 -0.02225 2 R2 -0.00501 -0.00246 0.00021 0.00113 3 R3 -0.00251 -0.00055 -0.00019 0.00455 4 R4 -0.01339 0.43021 0.00082 0.00673 5 R5 0.27144 0.18976 0.00021 0.01007 6 R6 -0.00348 0.00059 0.00083 0.01078 7 R7 -0.03592 0.07347 0.00057 0.01181 8 R8 0.26286 0.15875 0.00019 0.01296 9 R9 0.02876 -0.06805 -0.00023 0.01433 10 R10 -0.00348 0.00079 0.00007 0.01677 11 R11 -0.00250 -0.00086 -0.00007 0.01704 12 R12 -0.00349 -0.00297 0.00014 0.01859 13 R13 -0.11394 0.49063 0.00002 0.02010 14 R14 0.23203 0.23009 0.00016 0.02237 15 R15 0.04857 -0.09009 0.00011 0.02912 16 R16 -0.00322 0.00041 0.00010 0.03081 17 R17 0.00565 -0.00336 0.00019 0.03372 18 R18 0.00059 -0.00225 0.00012 0.03570 19 R19 -0.00318 0.00042 -0.00010 0.04060 20 A1 -0.01666 0.02918 0.00006 0.04217 21 A2 -0.03058 0.01330 -0.00003 0.04629 22 A3 0.01321 -0.02179 0.00006 0.04783 23 A4 0.04564 -0.01293 -0.00006 0.05029 24 A5 -0.00655 0.01718 -0.00004 0.06326 25 A6 0.14404 -0.11727 0.00012 0.08700 26 A7 0.10966 -0.13716 0.00000 0.12221 27 A8 -0.02081 -0.00431 0.00001 0.12332 28 A9 -0.03519 0.01009 -0.00003 0.15403 29 A10 -0.00717 -0.00588 -0.00019 0.29075 30 A11 0.00072 0.03195 -0.00019 0.31218 31 A12 0.00211 -0.02244 -0.00013 0.32581 32 A13 -0.12185 0.14180 0.00002 0.34745 33 A14 -0.00297 0.03172 0.00000 0.35375 34 A15 0.00455 -0.02338 0.00002 0.35611 35 A16 -0.00515 -0.00334 -0.00001 0.36003 36 A17 -0.02735 0.02083 0.00000 0.36067 37 A18 -0.03583 0.02411 0.00000 0.36128 38 A19 0.04012 -0.03917 -0.00004 0.36280 39 A20 0.06706 -0.02385 -0.00003 0.36740 40 A21 0.01046 0.01686 0.00008 0.44403 41 A22 -0.07047 -0.00507 -0.00002 0.44806 42 A23 -0.08652 0.00795 0.00007 0.50094 43 A24 0.16191 -0.10320 0.000001000.00000 44 A25 0.13581 -0.12706 0.000001000.00000 45 A26 -0.03113 -0.00547 0.000001000.00000 46 A27 -0.01371 -0.04720 0.000001000.00000 47 A28 0.17984 -0.11445 0.000001000.00000 48 A29 -0.03802 0.02710 0.000001000.00000 49 A30 -0.00976 0.03371 0.000001000.00000 50 A31 -0.00432 0.00527 0.000001000.00000 51 A32 0.02743 -0.01111 0.000001000.00000 52 A33 0.15242 -0.10605 0.000001000.00000 53 A34 -0.03965 -0.04288 0.000001000.00000 54 A35 0.05077 0.00680 0.000001000.00000 55 A36 0.12126 -0.12972 0.000001000.00000 56 A37 -0.05463 -0.02916 0.000001000.00000 57 A38 -0.03379 0.03243 0.000001000.00000 58 A39 -0.03228 0.02522 0.000001000.00000 59 A40 0.01011 0.00765 0.000001000.00000 60 A41 -0.15797 0.13810 0.000001000.00000 61 A42 -0.12605 0.12661 0.000001000.00000 62 D1 -0.22442 0.14754 0.000001000.00000 63 D2 -0.24599 0.16265 0.000001000.00000 64 D3 -0.08234 -0.01245 0.000001000.00000 65 D4 -0.10391 0.00266 0.000001000.00000 66 D5 -0.04986 0.00241 0.000001000.00000 67 D6 -0.07143 0.01752 0.000001000.00000 68 D7 -0.06546 -0.01778 0.000001000.00000 69 D8 -0.08703 -0.00267 0.000001000.00000 70 D9 0.09906 -0.09343 0.000001000.00000 71 D10 -0.04107 0.05688 0.000001000.00000 72 D11 -0.02997 0.00694 0.000001000.00000 73 D12 0.03058 0.00971 0.000001000.00000 74 D13 0.06077 -0.00009 0.000001000.00000 75 D14 0.07590 0.00401 0.000001000.00000 76 D15 0.04163 0.01670 0.000001000.00000 77 D16 0.07181 0.00690 0.000001000.00000 78 D17 0.08695 0.01100 0.000001000.00000 79 D18 0.06854 0.00718 0.000001000.00000 80 D19 0.09872 -0.00263 0.000001000.00000 81 D20 0.11386 0.00148 0.000001000.00000 82 D21 0.05055 0.01065 0.000001000.00000 83 D22 0.08957 -0.00844 0.000001000.00000 84 D23 0.08347 -0.00334 0.000001000.00000 85 D24 0.03974 0.01632 0.000001000.00000 86 D25 0.05821 -0.00795 0.000001000.00000 87 D26 0.01716 0.03334 0.000001000.00000 88 D27 0.03563 0.00907 0.000001000.00000 89 D28 0.02735 0.02311 0.000001000.00000 90 D29 0.09609 -0.00966 0.000001000.00000 91 D30 0.07387 -0.00010 0.000001000.00000 92 D31 0.04203 0.00771 0.000001000.00000 93 D32 0.17664 -0.15729 0.000001000.00000 94 D33 -0.03085 -0.01722 0.000001000.00000 95 D34 -0.02052 0.00410 0.000001000.00000 96 D35 0.02466 0.02967 0.000001000.00000 97 D36 0.15927 -0.13533 0.000001000.00000 98 D37 -0.04822 0.00473 0.000001000.00000 99 D38 -0.03789 0.02605 0.000001000.00000 100 D39 0.00008 -0.01826 0.000001000.00000 101 D40 -0.05432 -0.00991 0.000001000.00000 102 D41 -0.05539 -0.00720 0.000001000.00000 103 D42 -0.04317 -0.01561 0.000001000.00000 104 D43 -0.09758 -0.00727 0.000001000.00000 105 D44 -0.09865 -0.00456 0.000001000.00000 106 D45 0.00625 -0.02334 0.000001000.00000 107 D46 -0.04816 -0.01500 0.000001000.00000 108 D47 -0.04923 -0.01229 0.000001000.00000 109 D48 -0.03426 -0.02325 0.000001000.00000 110 D49 -0.06443 -0.00245 0.000001000.00000 111 D50 -0.06458 -0.00223 0.000001000.00000 112 D51 -0.00491 0.00724 0.000001000.00000 113 D52 -0.19692 0.13148 0.000001000.00000 114 D53 -0.05253 -0.04174 0.000001000.00000 115 D54 0.05186 0.05712 0.000001000.00000 116 D55 0.04101 0.03666 0.000001000.00000 117 D56 -0.14015 0.18136 0.000001000.00000 118 D57 0.00425 0.00814 0.000001000.00000 119 D58 0.19395 -0.12311 0.000001000.00000 120 D59 0.18310 -0.14357 0.000001000.00000 121 D60 0.00194 0.00113 0.000001000.00000 122 D61 0.14633 -0.17209 0.000001000.00000 123 D62 -0.07292 0.06974 0.000001000.00000 124 D63 0.07021 -0.10657 0.000001000.00000 125 D64 -0.03603 0.00997 0.000001000.00000 126 D65 0.11905 -0.07153 0.000001000.00000 127 D66 -0.02825 0.09761 0.000001000.00000 RFO step: Lambda0=1.825045987D-05 Lambda=-2.41887155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491117 RMS(Int)= 0.00023344 Iteration 2 RMS(Cart)= 0.00022494 RMS(Int)= 0.00008482 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00000 0.00000 0.00208 0.00208 2.61341 R2 2.04699 0.00005 0.00000 0.00146 0.00145 2.04844 R3 2.05453 0.00000 0.00000 0.00018 0.00018 2.05471 R4 4.29167 0.00052 0.00000 0.00414 0.00418 4.29585 R5 4.72782 0.00077 0.00000 0.06894 0.06883 4.79665 R6 2.05800 0.00000 0.00000 0.00009 0.00009 2.05810 R7 2.66139 0.00020 0.00000 -0.00208 -0.00207 2.65932 R8 4.54787 0.00062 0.00000 0.03462 0.03470 4.58256 R9 2.61129 0.00001 0.00000 0.00220 0.00220 2.61349 R10 2.05806 0.00000 0.00000 0.00002 0.00002 2.05807 R11 2.05462 0.00000 0.00000 0.00009 0.00009 2.05471 R12 2.04841 0.00000 0.00000 0.00012 0.00012 2.04853 R13 4.30783 0.00037 0.00000 -0.01447 -0.01453 4.29330 R14 4.77148 0.00058 0.00000 0.02872 0.02865 4.80014 R15 2.61627 -0.00009 0.00000 0.00268 0.00268 2.61895 R16 2.05252 -0.00001 0.00000 0.00022 0.00022 2.05273 R17 2.04791 -0.00016 0.00000 0.00088 0.00106 2.04896 R18 2.04749 -0.00012 0.00000 0.00122 0.00134 2.04883 R19 2.05296 -0.00001 0.00000 -0.00016 -0.00016 2.05281 A1 2.10513 0.00002 0.00000 0.00100 0.00104 2.10616 A2 2.09830 -0.00003 0.00000 -0.00345 -0.00344 2.09487 A3 1.79115 -0.00002 0.00000 -0.00577 -0.00587 1.78528 A4 1.65263 0.00004 0.00000 -0.00862 -0.00857 1.64406 A5 1.99950 0.00000 0.00000 -0.00128 -0.00135 1.99815 A6 1.46098 0.00007 0.00000 0.01584 0.01589 1.47687 A7 1.89494 -0.00004 0.00000 0.01055 0.01042 1.90536 A8 1.82281 -0.00002 0.00000 0.00047 0.00045 1.82326 A9 1.53745 0.00002 0.00000 0.00699 0.00701 1.54446 A10 2.07261 -0.00002 0.00000 -0.00147 -0.00146 2.07115 A11 2.12932 0.00000 0.00000 0.00071 0.00064 2.12996 A12 2.05854 0.00000 0.00000 -0.00068 -0.00066 2.05788 A13 1.21677 -0.00002 0.00000 -0.01326 -0.01326 1.20350 A14 2.12963 -0.00003 0.00000 0.00005 -0.00003 2.12960 A15 2.05877 0.00000 0.00000 -0.00074 -0.00073 2.05803 A16 2.07214 0.00001 0.00000 -0.00089 -0.00085 2.07130 A17 2.09858 -0.00001 0.00000 -0.00343 -0.00336 2.09522 A18 2.10536 0.00000 0.00000 0.00045 0.00038 2.10574 A19 1.77633 0.00004 0.00000 0.00775 0.00766 1.78399 A20 1.61365 0.00012 0.00000 0.02427 0.02423 1.63788 A21 1.99845 0.00001 0.00000 -0.00024 -0.00028 1.99818 A22 1.82633 -0.00007 0.00000 -0.00301 -0.00310 1.82323 A23 1.56428 -0.00006 0.00000 -0.01570 -0.01549 1.54879 A24 1.47521 0.00003 0.00000 0.00300 0.00316 1.47838 A25 1.91121 -0.00008 0.00000 -0.00308 -0.00335 1.90786 A26 1.90089 0.00000 0.00000 0.00336 0.00313 1.90402 A27 1.58734 -0.00010 0.00000 -0.00429 -0.00420 1.58314 A28 1.57169 0.00017 0.00000 0.02240 0.02245 1.59414 A29 2.10107 -0.00002 0.00000 -0.00624 -0.00627 2.09480 A30 2.09366 0.00004 0.00000 0.00138 0.00122 2.09488 A31 2.01419 -0.00004 0.00000 -0.00389 -0.00395 2.01025 A32 1.90671 -0.00002 0.00000 -0.00177 -0.00201 1.90471 A33 1.55609 0.00019 0.00000 0.03482 0.03492 1.59101 A34 1.60705 -0.00016 0.00000 -0.02090 -0.02090 1.58615 A35 1.73939 -0.00001 0.00000 -0.01013 -0.01025 1.72914 A36 2.00483 0.00013 0.00000 0.03323 0.03326 2.03810 A37 1.31602 -0.00013 0.00000 -0.01398 -0.01391 1.30211 A38 2.09529 0.00003 0.00000 0.00030 0.00008 2.09537 A39 2.09646 0.00002 0.00000 -0.00238 -0.00250 2.09396 A40 2.01290 -0.00006 0.00000 -0.00280 -0.00256 2.01034 A41 1.12630 -0.00008 0.00000 -0.01973 -0.01973 1.10657 A42 1.13765 -0.00008 0.00000 -0.02834 -0.02830 1.10936 D1 2.80963 0.00001 0.00000 -0.00684 -0.00679 2.80283 D2 -0.56416 -0.00008 0.00000 -0.01419 -0.01419 -0.57835 D3 0.11039 0.00004 0.00000 0.00319 0.00320 0.11360 D4 3.01979 -0.00006 0.00000 -0.00416 -0.00419 3.01560 D5 -1.90072 0.00009 0.00000 0.00872 0.00877 -1.89194 D6 1.00868 0.00000 0.00000 0.00137 0.00137 1.01006 D7 -1.46947 -0.00001 0.00000 0.00041 0.00035 -1.46912 D8 1.43993 -0.00010 0.00000 -0.00694 -0.00705 1.43288 D9 1.76224 0.00002 0.00000 0.00251 0.00247 1.76470 D10 -1.79818 -0.00001 0.00000 -0.00755 -0.00756 -1.80574 D11 -0.11223 -0.00001 0.00000 0.00536 0.00532 -0.10691 D12 -0.82943 -0.00006 0.00000 -0.02756 -0.02760 -0.85703 D13 1.29448 0.00004 0.00000 -0.01363 -0.01354 1.28093 D14 -2.97603 -0.00001 0.00000 -0.01529 -0.01538 -2.99141 D15 1.26536 -0.00003 0.00000 -0.02346 -0.02348 1.24189 D16 -2.89391 0.00008 0.00000 -0.00952 -0.00943 -2.90333 D17 -0.88123 0.00003 0.00000 -0.01118 -0.01126 -0.89249 D18 -3.03173 -0.00001 0.00000 -0.02109 -0.02111 -3.05283 D19 -0.90781 0.00010 0.00000 -0.00715 -0.00706 -0.91487 D20 1.10486 0.00005 0.00000 -0.00882 -0.00889 1.09597 D21 -1.91318 0.00005 0.00000 -0.00920 -0.00915 -1.92234 D22 0.25999 0.00008 0.00000 -0.00861 -0.00859 0.25140 D23 2.27258 0.00008 0.00000 -0.00619 -0.00612 2.26646 D24 -0.00232 0.00001 0.00000 0.00113 0.00119 -0.00113 D25 -2.91385 0.00010 0.00000 0.00912 0.00922 -2.90463 D26 2.90886 -0.00008 0.00000 -0.00626 -0.00626 2.90261 D27 -0.00266 0.00001 0.00000 0.00172 0.00177 -0.00089 D28 -1.99013 -0.00001 0.00000 -0.01907 -0.01902 -2.00915 D29 0.27359 0.00010 0.00000 -0.00610 -0.00611 0.26748 D30 2.21972 -0.00002 0.00000 -0.01796 -0.01806 2.20165 D31 -3.02018 0.00003 0.00000 0.00352 0.00361 -3.01657 D32 0.56543 0.00002 0.00000 0.01199 0.01205 0.57748 D33 -1.01550 -0.00003 0.00000 0.00374 0.00366 -1.01184 D34 -1.43193 0.00003 0.00000 -0.00069 -0.00045 -1.43239 D35 -0.11035 -0.00006 0.00000 -0.00450 -0.00446 -0.11481 D36 -2.80793 -0.00007 0.00000 0.00397 0.00398 -2.80394 D37 1.89433 -0.00012 0.00000 -0.00428 -0.00440 1.88992 D38 1.47789 -0.00006 0.00000 -0.00872 -0.00852 1.46937 D39 0.89990 -0.00002 0.00000 -0.02953 -0.02946 0.87045 D40 3.04158 -0.00009 0.00000 -0.03728 -0.03726 3.00431 D41 -1.22733 -0.00013 0.00000 -0.04079 -0.04081 -1.26814 D42 3.09703 -0.00005 0.00000 -0.03107 -0.03101 3.06602 D43 -1.04448 -0.00012 0.00000 -0.03882 -0.03882 -1.08330 D44 0.96980 -0.00016 0.00000 -0.04233 -0.04236 0.92743 D45 -1.19775 -0.00003 0.00000 -0.03063 -0.03057 -1.22831 D46 0.94393 -0.00010 0.00000 -0.03838 -0.03837 0.90555 D47 2.95820 -0.00014 0.00000 -0.04188 -0.04192 2.91628 D48 1.96677 -0.00011 0.00000 -0.03352 -0.03355 1.93322 D49 -2.21761 -0.00012 0.00000 -0.03725 -0.03740 -2.25501 D50 -0.19379 -0.00014 0.00000 -0.04416 -0.04417 -0.23796 D51 -0.03965 0.00006 0.00000 0.03222 0.03225 -0.00740 D52 -1.79550 -0.00018 0.00000 -0.01010 -0.01010 -1.80560 D53 1.78066 -0.00014 0.00000 0.00340 0.00337 1.78403 D54 -1.83343 0.00020 0.00000 0.03835 0.03844 -1.79500 D55 -1.38582 0.00015 0.00000 0.03150 0.03146 -1.35436 D56 2.69390 -0.00004 0.00000 -0.00397 -0.00391 2.68998 D57 -0.01313 0.00000 0.00000 0.00953 0.00956 -0.00357 D58 1.73105 0.00029 0.00000 0.06295 0.06298 1.79403 D59 2.17866 0.00024 0.00000 0.05610 0.05600 2.23467 D60 -0.02481 0.00005 0.00000 0.02064 0.02063 -0.00418 D61 -2.73183 0.00009 0.00000 0.03413 0.03410 -2.69773 D62 -1.95480 -0.00012 0.00000 -0.01821 -0.01815 -1.97294 D63 1.58953 -0.00003 0.00000 0.00585 0.00588 1.59542 D64 -0.12119 -0.00003 0.00000 0.00334 0.00327 -0.11792 D65 1.95235 0.00010 0.00000 0.01948 0.01955 1.97190 D66 -1.60395 0.00009 0.00000 0.00665 0.00667 -1.59727 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.069773 0.001800 NO RMS Displacement 0.014917 0.001200 NO Predicted change in Energy=-1.175083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406323 -0.401014 1.388850 2 6 0 -0.391570 0.748887 0.620685 3 1 0 -0.884951 -1.303000 1.025026 4 1 0 -0.337436 -0.332812 2.471825 5 1 0 -0.202694 1.702647 1.111401 6 6 0 -0.328083 0.707171 -0.784514 7 6 0 -0.275332 -0.486488 -1.480992 8 1 0 -0.094062 1.630805 -1.312001 9 1 0 -0.109923 -0.482927 -2.555635 10 1 0 -0.785718 -1.367058 -1.107855 11 6 0 1.588793 -1.461575 -0.623177 12 6 0 1.522379 -1.427305 0.760695 13 1 0 1.368232 -2.382556 -1.155254 14 1 0 2.228159 -0.764446 -1.153132 15 1 0 2.112462 -0.706148 1.314959 16 1 0 1.246397 -2.321013 1.313111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382957 0.000000 3 H 1.083988 2.148757 0.000000 4 H 1.087305 2.144696 1.825998 0.000000 5 H 2.131628 1.089098 3.083319 2.451939 0.000000 6 C 2.440841 1.407251 2.761398 3.418391 2.145038 7 C 2.874101 2.440637 2.705264 3.956291 3.393831 8 H 3.394171 2.145126 3.833329 4.269937 2.426899 9 H 3.956453 3.418435 3.754240 5.034844 4.269952 10 H 2.703834 2.760512 2.136148 3.752963 3.832506 11 C 3.025480 3.217945 2.976765 3.816216 4.028708 12 C 2.273267 2.901485 2.424987 2.754051 3.591027 13 H 3.680763 4.007093 3.316006 4.501828 4.928937 14 H 3.678893 3.507076 3.837430 4.461939 4.138080 15 H 2.538276 2.978140 3.069981 2.734908 3.347189 16 H 2.534485 3.547771 2.379494 2.793580 4.281401 6 7 8 9 10 6 C 0.000000 7 C 1.382998 0.000000 8 H 1.089086 2.131746 0.000000 9 H 2.144947 1.087304 2.452496 0.000000 10 H 2.148582 1.084034 3.083382 1.826048 0.000000 11 C 2.898948 2.271917 3.587380 2.752777 2.425314 12 C 3.219917 3.023584 4.032491 3.815010 2.970256 13 H 3.544199 2.530313 4.274335 2.784708 2.381803 14 H 2.972526 2.540122 3.339937 2.740966 3.073865 15 H 3.515895 3.683361 4.151026 4.468816 3.834876 16 H 4.006110 3.672622 4.930001 4.492812 3.301606 11 12 13 14 15 11 C 0.000000 12 C 1.385888 0.000000 13 H 1.086259 2.146421 0.000000 14 H 1.084265 2.144817 1.832419 0.000000 15 H 2.145056 1.084193 3.076714 2.471488 0.000000 16 H 2.145945 1.086298 2.472136 3.077192 1.832447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448685 1.437619 0.488361 2 6 0 -1.323144 0.702368 -0.290932 3 1 0 -0.128661 1.070667 1.456845 4 1 0 -0.396223 2.517820 0.375907 5 1 0 -1.870665 1.210705 -1.083365 6 6 0 -1.322164 -0.704881 -0.289093 7 6 0 -0.445580 -1.436479 0.491323 8 1 0 -1.869629 -1.216192 -1.079633 9 1 0 -0.391829 -2.517017 0.382796 10 1 0 -0.124689 -1.065477 1.458026 11 6 0 1.576159 -0.692452 -0.230202 12 6 0 1.577567 0.693424 -0.224534 13 1 0 2.076027 -1.239719 0.563894 14 1 0 1.469181 -1.231110 -1.165100 15 1 0 1.475625 1.240350 -1.155100 16 1 0 2.075949 1.232386 0.576202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405652 3.4576727 2.2554988 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9819371517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000636 0.001334 -0.007078 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895527 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000032862 0.000022752 0.000045382 2 6 -0.000014590 0.000005842 0.000011391 3 1 -0.000004938 -0.000017525 -0.000023633 4 1 -0.000006546 -0.000000153 -0.000000203 5 1 -0.000007855 -0.000001091 0.000000178 6 6 -0.000023940 -0.000003598 -0.000003149 7 6 -0.000025815 0.000024495 -0.000015482 8 1 0.000004779 -0.000002324 -0.000001215 9 1 0.000001208 0.000024260 -0.000001221 10 1 0.000010666 -0.000010273 -0.000021774 11 6 0.000008013 0.000066137 0.000004787 12 6 0.000083629 0.000001119 -0.000032855 13 1 -0.000016556 -0.000004373 0.000012880 14 1 0.000013368 -0.000091931 -0.000002807 15 1 -0.000010077 -0.000026947 -0.000000161 16 1 0.000021516 0.000013610 0.000027882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091931 RMS 0.000025954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046871 RMS 0.000010222 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02272 0.00114 0.00444 0.00654 0.01004 Eigenvalues --- 0.01078 0.01182 0.01295 0.01430 0.01684 Eigenvalues --- 0.01723 0.01898 0.02016 0.02257 0.02895 Eigenvalues --- 0.03105 0.03378 0.03577 0.04063 0.04267 Eigenvalues --- 0.04637 0.04813 0.05033 0.06352 0.08706 Eigenvalues --- 0.12222 0.12317 0.15404 0.28839 0.30974 Eigenvalues --- 0.32459 0.34768 0.35362 0.35603 0.35985 Eigenvalues --- 0.36042 0.36092 0.36260 0.36719 0.44201 Eigenvalues --- 0.44605 0.499541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D61 1 0.49086 0.42984 0.23627 0.20279 -0.17690 D56 R8 D2 D32 D1 1 0.17658 0.16569 0.16019 -0.15658 0.14594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03375 -0.06701 0.00004 -0.02272 2 R2 -0.00506 -0.00318 0.00004 0.00114 3 R3 -0.00261 -0.00057 -0.00002 0.00444 4 R4 -0.01964 0.42984 0.00004 0.00654 5 R5 0.26223 0.20279 0.00000 0.01004 6 R6 -0.00358 0.00059 0.00001 0.01078 7 R7 -0.03609 0.07363 -0.00001 0.01182 8 R8 0.25422 0.16569 0.00000 0.01295 9 R9 0.02877 -0.06924 0.00000 0.01430 10 R10 -0.00358 0.00079 0.00000 0.01684 11 R11 -0.00261 -0.00091 0.00000 0.01723 12 R12 -0.00352 -0.00297 0.00001 0.01898 13 R13 -0.12009 0.49086 0.00001 0.02016 14 R14 0.22041 0.23627 -0.00002 0.02257 15 R15 0.04945 -0.09160 0.00001 0.02895 16 R16 -0.00328 0.00016 0.00000 0.03105 17 R17 0.00681 -0.00427 0.00002 0.03378 18 R18 0.00158 -0.00327 0.00000 0.03577 19 R19 -0.00328 0.00016 -0.00003 0.04063 20 A1 -0.01675 0.02965 0.00003 0.04267 21 A2 -0.03172 0.01332 0.00001 0.04637 22 A3 0.01401 -0.02274 0.00000 0.04813 23 A4 0.04690 -0.01428 0.00000 0.05033 24 A5 -0.00688 0.01738 0.00000 0.06352 25 A6 0.14312 -0.11407 0.00001 0.08706 26 A7 0.10845 -0.13326 0.00000 0.12222 27 A8 -0.02039 -0.00470 0.00000 0.12317 28 A9 -0.03485 0.00921 -0.00001 0.15404 29 A10 -0.00784 -0.00611 -0.00004 0.28839 30 A11 0.00208 0.03227 -0.00005 0.30974 31 A12 0.00157 -0.02257 -0.00001 0.32459 32 A13 -0.12103 0.13815 -0.00002 0.34768 33 A14 -0.00202 0.03162 0.00000 0.35362 34 A15 0.00402 -0.02330 -0.00001 0.35603 35 A16 -0.00538 -0.00340 0.00000 0.35985 36 A17 -0.02777 0.02168 0.00000 0.36042 37 A18 -0.03647 0.02495 0.00000 0.36092 38 A19 0.04122 -0.04033 0.00000 0.36260 39 A20 0.06914 -0.02547 0.00000 0.36719 40 A21 0.01030 0.01685 0.00000 0.44201 41 A22 -0.06918 -0.00640 0.00001 0.44605 42 A23 -0.08496 0.00666 0.00002 0.49954 43 A24 0.15975 -0.10172 0.000001000.00000 44 A25 0.13205 -0.12481 0.000001000.00000 45 A26 -0.02934 -0.00607 0.000001000.00000 46 A27 -0.01209 -0.05024 0.000001000.00000 47 A28 0.17792 -0.11230 0.000001000.00000 48 A29 -0.03925 0.02860 0.000001000.00000 49 A30 -0.01241 0.03537 0.000001000.00000 50 A31 -0.00450 0.00656 0.000001000.00000 51 A32 0.02770 -0.01038 0.000001000.00000 52 A33 0.15224 -0.10053 0.000001000.00000 53 A34 -0.03906 -0.04903 0.000001000.00000 54 A35 0.05119 0.00717 0.000001000.00000 55 A36 0.12124 -0.12383 0.000001000.00000 56 A37 -0.05476 -0.03539 0.000001000.00000 57 A38 -0.03646 0.03319 0.000001000.00000 58 A39 -0.03299 0.02589 0.000001000.00000 59 A40 0.01099 0.00821 0.000001000.00000 60 A41 -0.15586 0.13527 0.000001000.00000 61 A42 -0.12533 0.12029 0.000001000.00000 62 D1 -0.22834 0.14594 0.000001000.00000 63 D2 -0.24859 0.16019 0.000001000.00000 64 D3 -0.08574 -0.01198 0.000001000.00000 65 D4 -0.10598 0.00227 0.000001000.00000 66 D5 -0.05422 0.00397 0.000001000.00000 67 D6 -0.07447 0.01822 0.000001000.00000 68 D7 -0.06998 -0.01545 0.000001000.00000 69 D8 -0.09023 -0.00119 0.000001000.00000 70 D9 0.09981 -0.09268 0.000001000.00000 71 D10 -0.04131 0.05580 0.000001000.00000 72 D11 -0.03034 0.00655 0.000001000.00000 73 D12 0.03025 0.00827 0.000001000.00000 74 D13 0.06200 -0.00086 0.000001000.00000 75 D14 0.07587 0.00325 0.000001000.00000 76 D15 0.04158 0.01572 0.000001000.00000 77 D16 0.07334 0.00659 0.000001000.00000 78 D17 0.08721 0.01069 0.000001000.00000 79 D18 0.06866 0.00618 0.000001000.00000 80 D19 0.10041 -0.00295 0.000001000.00000 81 D20 0.11428 0.00116 0.000001000.00000 82 D21 0.05148 0.00995 0.000001000.00000 83 D22 0.09070 -0.00769 0.000001000.00000 84 D23 0.08515 -0.00388 0.000001000.00000 85 D24 0.04168 0.01538 0.000001000.00000 86 D25 0.05873 -0.00758 0.000001000.00000 87 D26 0.02034 0.03162 0.000001000.00000 88 D27 0.03739 0.00865 0.000001000.00000 89 D28 0.02722 0.02156 0.000001000.00000 90 D29 0.09867 -0.00913 0.000001000.00000 91 D30 0.07475 -0.00258 0.000001000.00000 92 D31 0.04261 0.00914 0.000001000.00000 93 D32 0.17721 -0.15658 0.000001000.00000 94 D33 -0.02831 -0.01771 0.000001000.00000 95 D34 -0.01777 0.00371 0.000001000.00000 96 D35 0.02668 0.02971 0.000001000.00000 97 D36 0.16128 -0.13601 0.000001000.00000 98 D37 -0.04424 0.00286 0.000001000.00000 99 D38 -0.03370 0.02428 0.000001000.00000 100 D39 -0.00445 -0.01885 0.000001000.00000 101 D40 -0.05886 -0.01023 0.000001000.00000 102 D41 -0.05936 -0.00801 0.000001000.00000 103 D42 -0.04755 -0.01642 0.000001000.00000 104 D43 -0.10196 -0.00780 0.000001000.00000 105 D44 -0.10247 -0.00559 0.000001000.00000 106 D45 0.00069 -0.02362 0.000001000.00000 107 D46 -0.05372 -0.01500 0.000001000.00000 108 D47 -0.05422 -0.01279 0.000001000.00000 109 D48 -0.03760 -0.02511 0.000001000.00000 110 D49 -0.07002 -0.00329 0.000001000.00000 111 D50 -0.07220 -0.00064 0.000001000.00000 112 D51 -0.00170 0.00655 0.000001000.00000 113 D52 -0.19356 0.12344 0.000001000.00000 114 D53 -0.04808 -0.04923 0.000001000.00000 115 D54 0.05193 0.05969 0.000001000.00000 116 D55 0.04152 0.03991 0.000001000.00000 117 D56 -0.13993 0.17658 0.000001000.00000 118 D57 0.00555 0.00391 0.000001000.00000 119 D58 0.19571 -0.12112 0.000001000.00000 120 D59 0.18530 -0.14090 0.000001000.00000 121 D60 0.00385 -0.00423 0.000001000.00000 122 D61 0.14933 -0.17690 0.000001000.00000 123 D62 -0.07534 0.06926 0.000001000.00000 124 D63 0.07025 -0.10818 0.000001000.00000 125 D64 -0.03775 0.00993 0.000001000.00000 126 D65 0.12009 -0.06748 0.000001000.00000 127 D66 -0.02886 0.10127 0.000001000.00000 RFO step: Lambda0=8.037041610D-08 Lambda=-2.13444924D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301731 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00001 0.00000 0.00018 0.00018 2.61359 R2 2.04844 0.00001 0.00000 0.00008 0.00008 2.04852 R3 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R4 4.29585 0.00003 0.00000 -0.00183 -0.00183 4.29402 R5 4.79665 0.00002 0.00000 0.00299 0.00299 4.79964 R6 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R7 2.65932 0.00002 0.00000 -0.00012 -0.00012 2.65920 R8 4.58256 0.00002 0.00000 -0.00024 -0.00024 4.58232 R9 2.61349 0.00000 0.00000 0.00010 0.00010 2.61358 R10 2.05807 0.00000 0.00000 0.00001 0.00001 2.05809 R11 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R12 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R13 4.29330 0.00003 0.00000 0.00078 0.00077 4.29407 R14 4.80014 0.00001 0.00000 -0.00046 -0.00046 4.79968 R15 2.61895 0.00001 0.00000 0.00016 0.00016 2.61911 R16 2.05273 0.00000 0.00000 0.00005 0.00005 2.05278 R17 2.04896 -0.00005 0.00000 -0.00014 -0.00014 2.04883 R18 2.04883 -0.00002 0.00000 0.00000 0.00000 2.04883 R19 2.05281 0.00000 0.00000 -0.00003 -0.00003 2.05278 A1 2.10616 0.00000 0.00000 -0.00024 -0.00024 2.10592 A2 2.09487 0.00000 0.00000 -0.00002 -0.00001 2.09485 A3 1.78528 0.00001 0.00000 -0.00027 -0.00028 1.78500 A4 1.64406 0.00001 0.00000 -0.00230 -0.00230 1.64176 A5 1.99815 0.00000 0.00000 0.00001 0.00000 1.99816 A6 1.47687 -0.00001 0.00000 0.00071 0.00072 1.47759 A7 1.90536 -0.00002 0.00000 0.00099 0.00098 1.90634 A8 1.82326 0.00000 0.00000 0.00018 0.00018 1.82344 A9 1.54446 0.00001 0.00000 0.00212 0.00212 1.54658 A10 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A11 2.12996 0.00000 0.00000 -0.00009 -0.00009 2.12986 A12 2.05788 0.00000 0.00000 0.00005 0.00005 2.05793 A13 1.20350 0.00001 0.00000 -0.00079 -0.00080 1.20271 A14 2.12960 0.00000 0.00000 0.00027 0.00027 2.12987 A15 2.05803 0.00000 0.00000 -0.00011 -0.00011 2.05793 A16 2.07130 0.00000 0.00000 -0.00015 -0.00015 2.07115 A17 2.09522 0.00000 0.00000 -0.00037 -0.00036 2.09485 A18 2.10574 0.00000 0.00000 0.00018 0.00018 2.10592 A19 1.78399 0.00001 0.00000 0.00101 0.00101 1.78500 A20 1.63788 0.00002 0.00000 0.00387 0.00387 1.64176 A21 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A22 1.82323 0.00000 0.00000 0.00021 0.00021 1.82344 A23 1.54879 0.00000 0.00000 -0.00221 -0.00221 1.54658 A24 1.47838 0.00000 0.00000 -0.00081 -0.00080 1.47757 A25 1.90786 -0.00002 0.00000 -0.00153 -0.00154 1.90632 A26 1.90402 0.00000 0.00000 0.00043 0.00042 1.90444 A27 1.58314 0.00000 0.00000 0.00130 0.00130 1.58444 A28 1.59414 0.00000 0.00000 -0.00060 -0.00060 1.59354 A29 2.09480 0.00000 0.00000 -0.00064 -0.00064 2.09416 A30 2.09488 0.00000 0.00000 0.00043 0.00043 2.09531 A31 2.01025 0.00000 0.00000 -0.00029 -0.00030 2.00995 A32 1.90471 -0.00001 0.00000 -0.00024 -0.00025 1.90446 A33 1.59101 0.00000 0.00000 0.00253 0.00254 1.59355 A34 1.58615 0.00000 0.00000 -0.00172 -0.00172 1.58443 A35 1.72914 -0.00001 0.00000 -0.00285 -0.00286 1.72628 A36 2.03810 0.00000 0.00000 0.00324 0.00324 2.04133 A37 1.30211 0.00000 0.00000 0.00046 0.00047 1.30258 A38 2.09537 0.00001 0.00000 -0.00006 -0.00006 2.09531 A39 2.09396 0.00001 0.00000 0.00020 0.00020 2.09416 A40 2.01034 -0.00001 0.00000 -0.00039 -0.00040 2.00995 A41 1.10657 0.00001 0.00000 0.00058 0.00058 1.10715 A42 1.10936 0.00001 0.00000 -0.00221 -0.00222 1.10714 D1 2.80283 0.00000 0.00000 0.00001 0.00001 2.80284 D2 -0.57835 0.00000 0.00000 -0.00020 -0.00020 -0.57855 D3 0.11360 0.00000 0.00000 0.00065 0.00065 0.11425 D4 3.01560 0.00000 0.00000 0.00044 0.00044 3.01604 D5 -1.89194 0.00000 0.00000 0.00063 0.00063 -1.89131 D6 1.01006 -0.00001 0.00000 0.00043 0.00042 1.01048 D7 -1.46912 -0.00001 0.00000 -0.00047 -0.00048 -1.46960 D8 1.43288 -0.00001 0.00000 -0.00068 -0.00069 1.43219 D9 1.76470 0.00000 0.00000 0.00009 0.00009 1.76479 D10 -1.80574 0.00000 0.00000 -0.00052 -0.00052 -1.80626 D11 -0.10691 0.00000 0.00000 0.00247 0.00247 -0.10444 D12 -0.85703 0.00000 0.00000 -0.00634 -0.00634 -0.86337 D13 1.28093 0.00001 0.00000 -0.00540 -0.00539 1.27554 D14 -2.99141 -0.00001 0.00000 -0.00577 -0.00578 -2.99719 D15 1.24189 -0.00001 0.00000 -0.00646 -0.00646 1.23543 D16 -2.90333 0.00000 0.00000 -0.00551 -0.00551 -2.90884 D17 -0.89249 -0.00001 0.00000 -0.00589 -0.00589 -0.89838 D18 -3.05283 0.00000 0.00000 -0.00627 -0.00628 -3.05911 D19 -0.91487 0.00000 0.00000 -0.00533 -0.00533 -0.92020 D20 1.09597 -0.00001 0.00000 -0.00571 -0.00571 1.09026 D21 -1.92234 0.00000 0.00000 -0.00469 -0.00468 -1.92702 D22 0.25140 0.00000 0.00000 -0.00572 -0.00572 0.24568 D23 2.26646 0.00000 0.00000 -0.00479 -0.00479 2.26167 D24 -0.00113 0.00001 0.00000 0.00114 0.00114 0.00001 D25 -2.90463 0.00001 0.00000 0.00110 0.00111 -2.90352 D26 2.90261 0.00000 0.00000 0.00093 0.00093 2.90354 D27 -0.00089 0.00001 0.00000 0.00089 0.00089 0.00000 D28 -2.00915 0.00000 0.00000 -0.00549 -0.00549 -2.01464 D29 0.26748 0.00000 0.00000 -0.00578 -0.00579 0.26169 D30 2.20165 -0.00001 0.00000 -0.00636 -0.00636 2.19530 D31 -3.01657 0.00000 0.00000 0.00053 0.00053 -3.01604 D32 0.57748 0.00000 0.00000 0.00104 0.00105 0.57853 D33 -1.01184 0.00000 0.00000 0.00135 0.00135 -1.01048 D34 -1.43239 0.00001 0.00000 0.00018 0.00019 -1.43220 D35 -0.11481 -0.00001 0.00000 0.00057 0.00057 -0.11424 D36 -2.80394 0.00000 0.00000 0.00109 0.00109 -2.80286 D37 1.88992 0.00000 0.00000 0.00140 0.00139 1.89132 D38 1.46937 0.00001 0.00000 0.00023 0.00023 1.46960 D39 0.87045 -0.00001 0.00000 -0.00709 -0.00709 0.86335 D40 3.00431 -0.00001 0.00000 -0.00715 -0.00714 2.99717 D41 -1.26814 -0.00002 0.00000 -0.00741 -0.00741 -1.27555 D42 3.06602 -0.00001 0.00000 -0.00693 -0.00693 3.05909 D43 -1.08330 -0.00001 0.00000 -0.00698 -0.00698 -1.09028 D44 0.92743 -0.00001 0.00000 -0.00725 -0.00725 0.92018 D45 -1.22831 -0.00001 0.00000 -0.00714 -0.00714 -1.23545 D46 0.90555 -0.00001 0.00000 -0.00719 -0.00719 0.89836 D47 2.91628 -0.00001 0.00000 -0.00746 -0.00746 2.90882 D48 1.93322 -0.00001 0.00000 -0.00621 -0.00622 1.92700 D49 -2.25501 -0.00001 0.00000 -0.00667 -0.00667 -2.26169 D50 -0.23796 -0.00001 0.00000 -0.00774 -0.00774 -0.24570 D51 -0.00740 0.00001 0.00000 0.00741 0.00741 0.00001 D52 -1.80560 0.00001 0.00000 0.00442 0.00442 -1.80118 D53 1.78403 0.00001 0.00000 0.00518 0.00518 1.78921 D54 -1.79500 0.00001 0.00000 0.00580 0.00581 -1.78919 D55 -1.35436 0.00001 0.00000 0.00463 0.00462 -1.34973 D56 2.68998 0.00000 0.00000 0.00282 0.00283 2.69281 D57 -0.00357 0.00000 0.00000 0.00358 0.00358 0.00001 D58 1.79403 0.00002 0.00000 0.00715 0.00715 1.80118 D59 2.23467 0.00002 0.00000 0.00597 0.00597 2.24063 D60 -0.00418 0.00002 0.00000 0.00417 0.00417 -0.00001 D61 -2.69773 0.00001 0.00000 0.00493 0.00493 -2.69281 D62 -1.97294 -0.00001 0.00000 -0.00024 -0.00023 -1.97318 D63 1.59542 0.00000 0.00000 0.00114 0.00114 1.59656 D64 -0.11792 0.00000 0.00000 0.00248 0.00248 -0.11544 D65 1.97190 0.00000 0.00000 0.00131 0.00130 1.97320 D66 -1.59727 0.00000 0.00000 0.00072 0.00072 -1.59655 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013333 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-1.027036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406555 -0.402746 1.388269 2 6 0 -0.392581 0.748167 0.621434 3 1 0 -0.884041 -1.304734 1.022827 4 1 0 -0.339033 -0.335713 2.471406 5 1 0 -0.205062 1.701543 1.113403 6 6 0 -0.327914 0.708073 -0.783697 7 6 0 -0.274481 -0.484638 -1.481845 8 1 0 -0.093538 1.632397 -1.309828 9 1 0 -0.107661 -0.479172 -2.556265 10 1 0 -0.785840 -1.365621 -1.111033 11 6 0 1.587357 -1.464084 -0.622943 12 6 0 1.523660 -1.424577 0.761000 13 1 0 1.363456 -2.386817 -1.150622 14 1 0 2.228149 -0.771502 -1.156973 15 1 0 2.114552 -0.701045 1.311292 16 1 0 1.249863 -2.316362 1.317569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383051 0.000000 3 H 1.084031 2.148732 0.000000 4 H 1.087307 2.144774 1.826038 0.000000 5 H 2.131708 1.089092 3.083329 2.452046 0.000000 6 C 2.440807 1.407190 2.761194 3.418377 2.145009 7 C 2.874318 2.440807 2.705088 3.956581 3.394042 8 H 3.394041 2.145010 3.833134 4.269831 2.426782 9 H 3.956580 3.418379 3.754226 5.035036 4.269832 10 H 2.705087 2.761194 2.136986 3.754226 3.833134 11 C 3.024418 3.219112 2.973509 3.815651 4.030987 12 C 2.272298 2.900392 2.424858 2.753314 3.589609 13 H 3.676336 4.006491 3.308477 4.497174 4.929578 14 H 3.681835 3.512884 3.836872 4.466035 4.146212 15 H 2.539860 2.976883 3.072329 2.738505 3.345474 16 H 2.531926 3.545922 2.379876 2.789068 4.278089 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089093 2.131706 0.000000 9 H 2.144775 1.087307 2.452046 0.000000 10 H 2.148732 1.084030 3.083329 1.826038 0.000000 11 C 2.900408 2.272326 3.589626 2.753338 2.424870 12 C 3.219101 3.024425 4.030974 3.815658 2.973512 13 H 3.545942 2.531961 4.278114 2.789109 2.379891 14 H 2.976900 2.539879 3.345493 2.738518 3.072331 15 H 3.512866 3.681836 4.146189 4.466033 3.836873 16 H 4.006482 3.676350 4.929568 4.497191 3.308489 11 12 13 14 15 11 C 0.000000 12 C 1.385972 0.000000 13 H 1.086284 2.146129 0.000000 14 H 1.084192 2.145095 1.832206 0.000000 15 H 2.145094 1.084192 3.076847 2.471882 0.000000 16 H 2.146128 1.086284 2.471807 3.076848 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446937 1.437159 0.489578 2 6 0 -1.322882 0.703608 -0.289813 3 1 0 -0.126414 1.068488 1.457292 4 1 0 -0.394061 2.517518 0.378824 5 1 0 -1.870726 1.213411 -1.081072 6 6 0 -1.322896 -0.703582 -0.289818 7 6 0 -0.446976 -1.437159 0.489576 8 1 0 -1.870748 -1.213370 -1.081081 9 1 0 -0.394119 -2.517518 0.378815 10 1 0 -0.126439 -1.068497 1.457287 11 6 0 1.576820 -0.692998 -0.227321 12 6 0 1.576817 0.692974 -0.227324 13 1 0 2.075679 -1.235913 0.570423 14 1 0 1.473736 -1.235957 -1.160081 15 1 0 1.473739 1.235925 -1.160089 16 1 0 2.075682 1.235894 0.570413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406280 3.4575617 2.2552156 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770525846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000005 0.000256 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000434 -0.000000087 -0.000000468 2 6 -0.000000451 -0.000000717 -0.000001346 3 1 0.000000715 -0.000000044 0.000000229 4 1 -0.000000115 -0.000000116 0.000000087 5 1 -0.000000976 -0.000000371 0.000000058 6 6 -0.000001215 -0.000000311 0.000001079 7 6 0.000001046 -0.000000587 -0.000000217 8 1 -0.000001197 -0.000000282 -0.000000012 9 1 -0.000000281 0.000000087 0.000000024 10 1 0.000000330 -0.000000461 0.000000106 11 6 0.000000304 0.000001273 -0.000001383 12 6 0.000000939 0.000000542 0.000001979 13 1 0.000000701 0.000000325 -0.000000103 14 1 -0.000000377 0.000000232 0.000000544 15 1 -0.000000146 0.000000392 -0.000000492 16 1 0.000001159 0.000000125 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001122 RMS 0.000000212 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02276 0.00114 0.00443 0.00653 0.01005 Eigenvalues --- 0.01077 0.01184 0.01295 0.01430 0.01684 Eigenvalues --- 0.01723 0.01900 0.02017 0.02256 0.02894 Eigenvalues --- 0.03104 0.03377 0.03577 0.04062 0.04270 Eigenvalues --- 0.04638 0.04815 0.05031 0.06354 0.08700 Eigenvalues --- 0.12223 0.12318 0.15405 0.28828 0.30980 Eigenvalues --- 0.32462 0.34772 0.35362 0.35603 0.35984 Eigenvalues --- 0.36040 0.36089 0.36260 0.36719 0.44192 Eigenvalues --- 0.44593 0.499441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D61 1 0.49068 0.42994 0.23574 0.20379 -0.17794 D56 R8 D2 D32 D1 1 0.17549 0.16586 0.15994 -0.15673 0.14572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03375 -0.06708 0.00000 -0.02276 2 R2 -0.00511 -0.00323 0.00000 0.00114 3 R3 -0.00261 -0.00057 0.00000 0.00443 4 R4 -0.01981 0.42994 0.00000 0.00653 5 R5 0.26205 0.20379 0.00000 0.01005 6 R6 -0.00358 0.00059 0.00000 0.01077 7 R7 -0.03614 0.07365 0.00000 0.01184 8 R8 0.25397 0.16586 0.00000 0.01295 9 R9 0.02875 -0.06927 0.00000 0.01430 10 R10 -0.00358 0.00079 0.00000 0.01684 11 R11 -0.00261 -0.00091 0.00000 0.01723 12 R12 -0.00353 -0.00296 0.00000 0.01900 13 R13 -0.12020 0.49068 0.00000 0.02017 14 R14 0.22001 0.23574 0.00000 0.02256 15 R15 0.04953 -0.09169 0.00000 0.02894 16 R16 -0.00328 0.00016 0.00000 0.03104 17 R17 0.00688 -0.00426 0.00000 0.03377 18 R18 0.00161 -0.00334 0.00000 0.03577 19 R19 -0.00328 0.00013 0.00000 0.04062 20 A1 -0.01674 0.02973 0.00000 0.04270 21 A2 -0.03178 0.01328 0.00000 0.04638 22 A3 0.01403 -0.02269 0.00000 0.04815 23 A4 0.04690 -0.01421 0.00000 0.05031 24 A5 -0.00694 0.01741 0.00000 0.06354 25 A6 0.14312 -0.11405 0.00000 0.08700 26 A7 0.10854 -0.13324 0.00000 0.12223 27 A8 -0.02034 -0.00473 0.00000 0.12318 28 A9 -0.03484 0.00913 0.00000 0.15405 29 A10 -0.00786 -0.00613 0.00000 0.28828 30 A11 0.00209 0.03233 0.00000 0.30980 31 A12 0.00158 -0.02261 0.00000 0.32462 32 A13 -0.12098 0.13812 0.00000 0.34772 33 A14 -0.00200 0.03159 0.00000 0.35362 34 A15 0.00399 -0.02329 0.00000 0.35603 35 A16 -0.00537 -0.00341 0.00000 0.35984 36 A17 -0.02776 0.02174 0.00000 0.36040 37 A18 -0.03655 0.02498 0.00000 0.36089 38 A19 0.04136 -0.04032 0.00000 0.36260 39 A20 0.06933 -0.02549 0.00000 0.36719 40 A21 0.01030 0.01684 0.00000 0.44192 41 A22 -0.06917 -0.00635 0.00000 0.44593 42 A23 -0.08493 0.00677 0.00000 0.49944 43 A24 0.15962 -0.10182 0.000001000.00000 44 A25 0.13177 -0.12487 0.000001000.00000 45 A26 -0.02924 -0.00615 0.000001000.00000 46 A27 -0.01186 -0.04986 0.000001000.00000 47 A28 0.17770 -0.11248 0.000001000.00000 48 A29 -0.03932 0.02863 0.000001000.00000 49 A30 -0.01245 0.03542 0.000001000.00000 50 A31 -0.00460 0.00664 0.000001000.00000 51 A32 0.02765 -0.01033 0.000001000.00000 52 A33 0.15238 -0.10016 0.000001000.00000 53 A34 -0.03912 -0.04958 0.000001000.00000 54 A35 0.05106 0.00724 0.000001000.00000 55 A36 0.12157 -0.12349 0.000001000.00000 56 A37 -0.05488 -0.03599 0.000001000.00000 57 A38 -0.03661 0.03328 0.000001000.00000 58 A39 -0.03303 0.02594 0.000001000.00000 59 A40 0.01104 0.00823 0.000001000.00000 60 A41 -0.15575 0.13543 0.000001000.00000 61 A42 -0.12535 0.11989 0.000001000.00000 62 D1 -0.22841 0.14572 0.000001000.00000 63 D2 -0.24863 0.15994 0.000001000.00000 64 D3 -0.08575 -0.01211 0.000001000.00000 65 D4 -0.10598 0.00211 0.000001000.00000 66 D5 -0.05430 0.00386 0.000001000.00000 67 D6 -0.07452 0.01808 0.000001000.00000 68 D7 -0.07008 -0.01549 0.000001000.00000 69 D8 -0.09031 -0.00127 0.000001000.00000 70 D9 0.09979 -0.09255 0.000001000.00000 71 D10 -0.04138 0.05582 0.000001000.00000 72 D11 -0.03027 0.00637 0.000001000.00000 73 D12 0.02976 0.00804 0.000001000.00000 74 D13 0.06170 -0.00099 0.000001000.00000 75 D14 0.07544 0.00310 0.000001000.00000 76 D15 0.04113 0.01555 0.000001000.00000 77 D16 0.07307 0.00652 0.000001000.00000 78 D17 0.08681 0.01061 0.000001000.00000 79 D18 0.06819 0.00599 0.000001000.00000 80 D19 0.10013 -0.00304 0.000001000.00000 81 D20 0.11387 0.00105 0.000001000.00000 82 D21 0.05119 0.00974 0.000001000.00000 83 D22 0.09014 -0.00743 0.000001000.00000 84 D23 0.08481 -0.00401 0.000001000.00000 85 D24 0.04187 0.01530 0.000001000.00000 86 D25 0.05887 -0.00753 0.000001000.00000 87 D26 0.02055 0.03150 0.000001000.00000 88 D27 0.03755 0.00868 0.000001000.00000 89 D28 0.02682 0.02131 0.000001000.00000 90 D29 0.09819 -0.00885 0.000001000.00000 91 D30 0.07423 -0.00295 0.000001000.00000 92 D31 0.04272 0.00898 0.000001000.00000 93 D32 0.17731 -0.15673 0.000001000.00000 94 D33 -0.02813 -0.01774 0.000001000.00000 95 D34 -0.01764 0.00377 0.000001000.00000 96 D35 0.02683 0.02942 0.000001000.00000 97 D36 0.16142 -0.13629 0.000001000.00000 98 D37 -0.04403 0.00270 0.000001000.00000 99 D38 -0.03353 0.02421 0.000001000.00000 100 D39 -0.00499 -0.01913 0.000001000.00000 101 D40 -0.05945 -0.01040 0.000001000.00000 102 D41 -0.05985 -0.00823 0.000001000.00000 103 D42 -0.04810 -0.01664 0.000001000.00000 104 D43 -0.10256 -0.00792 0.000001000.00000 105 D44 -0.10295 -0.00574 0.000001000.00000 106 D45 0.00015 -0.02386 0.000001000.00000 107 D46 -0.05431 -0.01513 0.000001000.00000 108 D47 -0.05470 -0.01296 0.000001000.00000 109 D48 -0.03798 -0.02543 0.000001000.00000 110 D49 -0.07069 -0.00350 0.000001000.00000 111 D50 -0.07313 -0.00040 0.000001000.00000 112 D51 -0.00106 0.00644 0.000001000.00000 113 D52 -0.19307 0.12281 0.000001000.00000 114 D53 -0.04750 -0.04998 0.000001000.00000 115 D54 0.05231 0.05912 0.000001000.00000 116 D55 0.04187 0.03943 0.000001000.00000 117 D56 -0.13970 0.17549 0.000001000.00000 118 D57 0.00587 0.00269 0.000001000.00000 119 D58 0.19618 -0.12152 0.000001000.00000 120 D59 0.18574 -0.14121 0.000001000.00000 121 D60 0.00417 -0.00515 0.000001000.00000 122 D61 0.14974 -0.17794 0.000001000.00000 123 D62 -0.07538 0.06951 0.000001000.00000 124 D63 0.07034 -0.10780 0.000001000.00000 125 D64 -0.03775 0.00971 0.000001000.00000 126 D65 0.12019 -0.06719 0.000001000.00000 127 D66 -0.02884 0.10164 0.000001000.00000 RFO step: Lambda0=1.081411002D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R4 4.29402 0.00000 0.00000 0.00003 0.00003 4.29405 R5 4.79964 0.00000 0.00000 0.00002 0.00002 4.79966 R6 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R8 4.58232 0.00000 0.00000 0.00000 0.00000 4.58232 R9 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R10 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R12 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R13 4.29407 0.00000 0.00000 -0.00002 -0.00002 4.29405 R14 4.79968 0.00000 0.00000 -0.00001 -0.00001 4.79966 R15 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R17 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R18 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A2 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A3 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A4 1.64176 0.00000 0.00000 0.00001 0.00001 1.64176 A5 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A6 1.47759 0.00000 0.00000 -0.00001 -0.00001 1.47758 A7 1.90634 0.00000 0.00000 -0.00002 -0.00002 1.90632 A8 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A9 1.54658 0.00000 0.00000 0.00000 0.00000 1.54659 A10 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A11 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A12 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A13 1.20271 0.00000 0.00000 0.00001 0.00001 1.20272 A14 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A16 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A17 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A18 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A19 1.78500 0.00000 0.00000 0.00001 0.00001 1.78500 A20 1.64176 0.00000 0.00000 0.00001 0.00001 1.64176 A21 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A22 1.82344 0.00000 0.00000 0.00001 0.00001 1.82344 A23 1.54658 0.00000 0.00000 0.00001 0.00001 1.54659 A24 1.47757 0.00000 0.00000 0.00000 0.00000 1.47758 A25 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A26 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A27 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A28 1.59354 0.00000 0.00000 0.00000 0.00000 1.59354 A29 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A30 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A31 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A32 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A33 1.59355 0.00000 0.00000 0.00000 0.00000 1.59354 A34 1.58443 0.00000 0.00000 0.00001 0.00001 1.58444 A35 1.72628 0.00000 0.00000 0.00000 0.00000 1.72628 A36 2.04133 0.00000 0.00000 -0.00001 -0.00001 2.04133 A37 1.30258 0.00000 0.00000 0.00000 0.00000 1.30258 A38 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A39 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A40 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A41 1.10715 0.00000 0.00000 0.00000 0.00000 1.10715 A42 1.10714 0.00000 0.00000 0.00001 0.00001 1.10715 D1 2.80284 0.00000 0.00000 0.00000 0.00000 2.80285 D2 -0.57855 0.00000 0.00000 0.00001 0.00001 -0.57854 D3 0.11425 0.00000 0.00000 -0.00001 -0.00001 0.11424 D4 3.01604 0.00000 0.00000 0.00000 0.00000 3.01604 D5 -1.89131 0.00000 0.00000 -0.00001 -0.00001 -1.89132 D6 1.01048 0.00000 0.00000 0.00000 0.00000 1.01048 D7 -1.46960 0.00000 0.00000 -0.00001 -0.00001 -1.46961 D8 1.43219 0.00000 0.00000 0.00000 0.00000 1.43219 D9 1.76479 0.00000 0.00000 -0.00001 -0.00001 1.76478 D10 -1.80626 0.00000 0.00000 0.00000 0.00000 -1.80626 D11 -0.10444 0.00000 0.00000 0.00000 0.00000 -0.10444 D12 -0.86337 0.00000 0.00000 0.00002 0.00002 -0.86336 D13 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D14 -2.99719 0.00000 0.00000 0.00001 0.00001 -2.99717 D15 1.23543 0.00000 0.00000 0.00002 0.00002 1.23545 D16 -2.90884 0.00000 0.00000 0.00001 0.00001 -2.90883 D17 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D18 -3.05911 0.00000 0.00000 0.00001 0.00001 -3.05910 D19 -0.92020 0.00000 0.00000 0.00001 0.00001 -0.92019 D20 1.09026 0.00000 0.00000 0.00001 0.00001 1.09027 D21 -1.92702 0.00000 0.00000 0.00001 0.00001 -1.92701 D22 0.24568 0.00000 0.00000 0.00001 0.00001 0.24569 D23 2.26167 0.00000 0.00000 0.00001 0.00001 2.26169 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -2.90352 0.00000 0.00000 -0.00001 -0.00001 -2.90353 D26 2.90354 0.00000 0.00000 -0.00001 -0.00001 2.90353 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.01464 0.00000 0.00000 0.00002 0.00002 -2.01462 D29 0.26169 0.00000 0.00000 0.00001 0.00001 0.26170 D30 2.19530 0.00000 0.00000 0.00002 0.00002 2.19531 D31 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D32 0.57853 0.00000 0.00000 0.00001 0.00001 0.57854 D33 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D34 -1.43220 0.00000 0.00000 0.00001 0.00001 -1.43219 D35 -0.11424 0.00000 0.00000 -0.00001 -0.00001 -0.11424 D36 -2.80286 0.00000 0.00000 0.00001 0.00001 -2.80285 D37 1.89132 0.00000 0.00000 0.00001 0.00001 1.89132 D38 1.46960 0.00000 0.00000 0.00000 0.00000 1.46961 D39 0.86335 0.00000 0.00000 0.00000 0.00000 0.86336 D40 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 D41 -1.27555 0.00000 0.00000 0.00000 0.00000 -1.27555 D42 3.05909 0.00000 0.00000 0.00001 0.00001 3.05910 D43 -1.09028 0.00000 0.00000 0.00001 0.00001 -1.09027 D44 0.92018 0.00000 0.00000 0.00001 0.00001 0.92019 D45 -1.23545 0.00000 0.00000 0.00001 0.00001 -1.23545 D46 0.89836 0.00000 0.00000 0.00001 0.00001 0.89837 D47 2.90882 0.00000 0.00000 0.00001 0.00001 2.90883 D48 1.92700 0.00000 0.00000 0.00001 0.00001 1.92701 D49 -2.26169 0.00000 0.00000 0.00000 0.00000 -2.26168 D50 -0.24570 0.00000 0.00000 0.00001 0.00001 -0.24569 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -1.80118 0.00000 0.00000 0.00000 0.00000 -1.80118 D53 1.78921 0.00000 0.00000 -0.00001 -0.00001 1.78920 D54 -1.78919 0.00000 0.00000 -0.00001 -0.00001 -1.78920 D55 -1.34973 0.00000 0.00000 -0.00001 -0.00001 -1.34975 D56 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 1.80118 0.00000 0.00000 0.00000 0.00000 1.80118 D59 2.24063 0.00000 0.00000 0.00000 0.00000 2.24063 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.69281 0.00000 0.00000 0.00000 0.00000 -2.69281 D62 -1.97318 0.00000 0.00000 -0.00001 -0.00001 -1.97319 D63 1.59656 0.00000 0.00000 0.00000 0.00000 1.59656 D64 -0.11544 0.00000 0.00000 0.00000 0.00000 -0.11545 D65 1.97320 0.00000 0.00000 -0.00001 -0.00001 1.97319 D66 -1.59655 0.00000 0.00000 -0.00001 -0.00001 -1.59656 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.935428D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 1.3399 1.491 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 1.0872 1.07 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 1.0858 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2723 1.9309 1.4944 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5399 1.4456 2.0792 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0891 1.0897 1.07 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4072 1.4714 1.335 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4249 1.4581 2.0962 -DE/DX = 0.0 ! ! R9 R(6,7) 1.383 1.3399 1.4859 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0891 1.0897 1.07 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0873 1.0858 1.07 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 1.0872 1.07 -DE/DX = 0.0 ! ! R13 R(7,11) 2.2723 2.2 1.4576 -DE/DX = 0.0 ! ! R14 R(7,14) 2.5399 1.5708 2.0631 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 1.3309 1.55 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0863 1.0875 1.07 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0842 1.0875 1.07 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0842 1.0875 1.07 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0863 1.0875 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6603 122.5214 109.5137 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0261 121.1601 106.8352 -DE/DX = 0.0 ! ! A3 A(2,1,12) 102.2732 106.8753 113.9385 -DE/DX = 0.0 ! ! A4 A(2,1,15) 94.0657 96.1302 121.6185 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.486 116.3185 110.3345 -DE/DX = 0.0 ! ! A6 A(3,1,12) 84.6596 48.4607 108.5197 -DE/DX = 0.0 ! ! A7 A(3,1,15) 109.225 81.5865 123.1178 -DE/DX = 0.0 ! ! A8 A(4,1,12) 104.4754 111.3708 107.6638 -DE/DX = 0.0 ! ! A9 A(4,1,15) 88.6127 92.004 78.3606 -DE/DX = 0.0 ! ! A10 A(1,2,5) 118.6683 117.8764 118.1019 -DE/DX = 0.0 ! ! A11 A(1,2,6) 122.0321 127.2708 122.3427 -DE/DX = 0.0 ! ! A12 A(5,2,6) 117.9105 114.8529 119.4399 -DE/DX = 0.0 ! ! A13 A(1,3,12) 68.9101 97.614 42.5321 -DE/DX = 0.0 ! ! A14 A(2,6,7) 122.0323 127.2708 122.3386 -DE/DX = 0.0 ! ! A15 A(2,6,8) 117.9106 114.8529 118.814 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.6681 117.8764 118.8474 -DE/DX = 0.0 ! ! A17 A(6,7,9) 120.0263 121.1601 107.29 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.6606 122.5214 110.1714 -DE/DX = 0.0 ! ! A19 A(6,7,11) 102.2728 95.7469 114.0193 -DE/DX = 0.0 ! ! A20 A(6,7,14) 94.0658 84.5941 117.6742 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.4861 116.3185 110.1931 -DE/DX = 0.0 ! ! A22 A(9,7,11) 104.4752 126.1328 108.2246 -DE/DX = 0.0 ! ! A23 A(9,7,14) 88.6125 112.9398 79.6961 -DE/DX = 0.0 ! ! A24 A(10,7,11) 84.6588 46.6929 106.9219 -DE/DX = 0.0 ! ! A25 A(10,7,14) 109.2239 73.4189 125.3952 -DE/DX = 0.0 ! ! A26 A(7,11,12) 109.1163 121.6586 117.5043 -DE/DX = 0.0 ! ! A27 A(7,11,13) 90.7817 100.8852 105.6268 -DE/DX = 0.0 ! ! A28 A(7,11,14) 91.303 42.0114 108.445 -DE/DX = 0.0 ! ! A29 A(12,11,13) 119.9864 121.8655 104.6398 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.0525 121.8655 109.7268 -DE/DX = 0.0 ! ! A31 A(13,11,14) 115.1618 116.269 110.7117 -DE/DX = 0.0 ! ! A32 A(1,12,11) 109.1174 108.3575 120.8237 -DE/DX = 0.0 ! ! A33 A(1,12,15) 91.3034 47.7959 107.1823 -DE/DX = 0.0 ! ! A34 A(1,12,16) 90.7811 109.8305 105.2531 -DE/DX = 0.0 ! ! A35 A(3,12,11) 98.9087 98.4247 126.7173 -DE/DX = 0.0 ! ! A36 A(3,12,15) 116.9597 80.9867 121.7416 -DE/DX = 0.0 ! ! A37 A(3,12,16) 74.6322 90.113 76.5246 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.0524 121.8655 107.5911 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9863 121.8655 104.9672 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.1616 116.269 110.8916 -DE/DX = 0.0 ! ! A41 A(7,14,11) 63.435 110.3852 42.0834 -DE/DX = 0.0 ! ! A42 A(1,15,12) 63.4344 98.3385 43.3678 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 160.5911 180.0 59.598 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -33.1486 0.0 -124.334 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 6.5459 0.0 -59.9016 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 172.8062 180.0 116.1663 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -108.3641 -128.9345 -178.6644 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 57.8963 51.0655 -2.5965 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -84.2017 -96.0873 -146.3906 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 82.0586 83.9127 29.6773 -DE/DX = 0.0 ! ! D9 D(2,1,3,12) 101.115 83.9772 124.939 -DE/DX = 0.0 ! ! D10 D(4,1,3,12) -103.4909 -96.0228 -117.7368 -DE/DX = 0.0 ! ! D11 D(15,1,3,12) -5.9839 -7.9553 -28.6043 -DE/DX = 0.0 ! ! D12 D(2,1,12,11) -49.4677 -41.3235 -11.2068 -DE/DX = 0.0 ! ! D13 D(2,1,12,15) 73.0831 75.4183 112.3576 -DE/DX = 0.0 ! ! D14 D(2,1,12,16) -171.7262 -176.6369 -129.5296 -DE/DX = 0.0 ! ! D15 D(3,1,12,11) 70.785 77.481 111.0787 -DE/DX = 0.0 ! ! D16 D(3,1,12,15) -166.6643 -165.7773 -125.3568 -DE/DX = 0.0 ! ! D17 D(3,1,12,16) -51.4735 -57.8324 -7.244 -DE/DX = 0.0 ! ! D18 D(4,1,12,11) -175.2741 -175.6978 -129.4963 -DE/DX = 0.0 ! ! D19 D(4,1,12,15) -52.7234 -58.956 -5.9318 -DE/DX = 0.0 ! ! D20 D(4,1,12,16) 62.4674 48.9888 112.1809 -DE/DX = 0.0 ! ! D21 D(2,1,15,12) -110.4101 -111.3393 -83.0359 -DE/DX = 0.0 ! ! D22 D(3,1,15,12) 14.0766 10.7137 67.4173 -DE/DX = 0.0 ! ! D23 D(4,1,15,12) 129.5844 127.0272 174.2297 -DE/DX = 0.0 ! ! D24 D(1,2,6,7) 0.0006 0.0 27.7436 -DE/DX = 0.0 ! ! D25 D(1,2,6,8) -166.3595 180.0 -152.2954 -DE/DX = 0.0 ! ! D26 D(5,2,6,7) 166.3603 180.0 -156.2393 -DE/DX = 0.0 ! ! D27 D(5,2,6,8) 0.0002 0.0 23.7217 -DE/DX = 0.0 ! ! D28 D(1,3,12,11) -115.4305 -110.5035 -88.4094 -DE/DX = 0.0 ! ! D29 D(1,3,12,15) 14.9937 10.6187 66.377 -DE/DX = 0.0 ! ! D30 D(1,3,12,16) 125.7813 127.2218 172.8136 -DE/DX = 0.0 ! ! D31 D(2,6,7,9) -172.8061 180.0 -156.6339 -DE/DX = 0.0 ! ! D32 D(2,6,7,10) 33.1473 0.0 83.3995 -DE/DX = 0.0 ! ! D33 D(2,6,7,11) -57.8965 -41.1134 -36.8118 -DE/DX = 0.0 ! ! D34 D(2,6,7,14) -82.0587 -66.4036 -69.4018 -DE/DX = 0.0 ! ! D35 D(8,6,7,9) -6.5453 0.0 23.4051 -DE/DX = 0.0 ! ! D36 D(8,6,7,10) -160.5918 180.0 -96.5614 -DE/DX = 0.0 ! ! D37 D(8,6,7,11) 108.3644 138.8866 143.2272 -DE/DX = 0.0 ! ! D38 D(8,6,7,14) 84.2021 113.5964 110.6372 -DE/DX = 0.0 ! ! D39 D(6,7,11,12) 49.4666 37.3942 20.9086 -DE/DX = 0.0 ! ! D40 D(6,7,11,13) 171.7252 175.9985 137.1094 -DE/DX = 0.0 ! ! D41 D(6,7,11,14) -73.0839 -66.6197 -104.1778 -DE/DX = 0.0 ! ! D42 D(9,7,11,12) 175.273 173.2322 140.2029 -DE/DX = 0.0 ! ! D43 D(9,7,11,13) -62.4684 -48.1635 -103.5963 -DE/DX = 0.0 ! ! D44 D(9,7,11,14) 52.7226 69.2183 15.1165 -DE/DX = 0.0 ! ! D45 D(10,7,11,12) -70.7862 -92.9719 -101.1094 -DE/DX = 0.0 ! ! D46 D(10,7,11,13) 51.4724 45.6325 15.0914 -DE/DX = 0.0 ! ! D47 D(10,7,11,14) 166.6634 163.0143 133.8042 -DE/DX = 0.0 ! ! D48 D(6,7,14,11) 110.4092 113.4572 90.3552 -DE/DX = 0.0 ! ! D49 D(9,7,14,11) -129.5851 -124.92 -165.4182 -DE/DX = 0.0 ! ! D50 D(10,7,14,11) -14.0775 -12.8151 -57.8877 -DE/DX = 0.0 ! ! D51 D(7,11,12,1) 0.0006 1.2912 1.101 -DE/DX = 0.0 ! ! D52 D(7,11,12,15) -103.1998 -49.8706 -122.2699 -DE/DX = 0.0 ! ! D53 D(7,11,12,16) 102.5141 130.1296 119.5665 -DE/DX = 0.0 ! ! D54 D(13,11,12,1) -102.5129 -128.8384 -115.6359 -DE/DX = 0.0 ! ! D55 D(13,11,12,3) -77.3341 -95.4175 -81.3436 -DE/DX = 0.0 ! ! D56 D(13,11,12,15) 154.2866 179.9999 120.9932 -DE/DX = 0.0 ! ! D57 D(13,11,12,16) 0.0005 0.0 2.8296 -DE/DX = 0.0 ! ! D58 D(14,11,12,1) 103.2 51.1618 125.5485 -DE/DX = 0.0 ! ! D59 D(14,11,12,3) 128.3787 84.5827 159.8408 -DE/DX = 0.0 ! ! D60 D(14,11,12,15) -0.0005 0.0001 2.1776 -DE/DX = 0.0 ! ! D61 D(14,11,12,16) -154.2866 -179.9998 -115.986 -DE/DX = 0.0 ! ! D62 D(12,11,14,7) -113.0546 -103.4904 -129.5516 -DE/DX = 0.0 ! ! D63 D(13,11,14,7) 91.4762 76.5097 115.4476 -DE/DX = 0.0 ! ! D64 D(3,12,15,1) -6.6143 -7.9806 -27.6569 -DE/DX = 0.0 ! ! D65 D(11,12,15,1) 113.0561 86.3818 131.3518 -DE/DX = 0.0 ! ! D66 D(16,12,15,1) -91.4757 -93.6183 -114.3794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406555 -0.402746 1.388269 2 6 0 -0.392581 0.748167 0.621434 3 1 0 -0.884041 -1.304734 1.022827 4 1 0 -0.339033 -0.335713 2.471406 5 1 0 -0.205062 1.701543 1.113403 6 6 0 -0.327914 0.708073 -0.783697 7 6 0 -0.274481 -0.484638 -1.481845 8 1 0 -0.093538 1.632397 -1.309828 9 1 0 -0.107661 -0.479172 -2.556265 10 1 0 -0.785840 -1.365621 -1.111033 11 6 0 1.587357 -1.464084 -0.622943 12 6 0 1.523660 -1.424577 0.761000 13 1 0 1.363456 -2.386817 -1.150622 14 1 0 2.228149 -0.771502 -1.156973 15 1 0 2.114552 -0.701045 1.311292 16 1 0 1.249863 -2.316362 1.317569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383051 0.000000 3 H 1.084031 2.148732 0.000000 4 H 1.087307 2.144774 1.826038 0.000000 5 H 2.131708 1.089092 3.083329 2.452046 0.000000 6 C 2.440807 1.407190 2.761194 3.418377 2.145009 7 C 2.874318 2.440807 2.705088 3.956581 3.394042 8 H 3.394041 2.145010 3.833134 4.269831 2.426782 9 H 3.956580 3.418379 3.754226 5.035036 4.269832 10 H 2.705087 2.761194 2.136986 3.754226 3.833134 11 C 3.024418 3.219112 2.973509 3.815651 4.030987 12 C 2.272298 2.900392 2.424858 2.753314 3.589609 13 H 3.676336 4.006491 3.308477 4.497174 4.929578 14 H 3.681835 3.512884 3.836872 4.466035 4.146212 15 H 2.539860 2.976883 3.072329 2.738505 3.345474 16 H 2.531926 3.545922 2.379876 2.789068 4.278089 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089093 2.131706 0.000000 9 H 2.144775 1.087307 2.452046 0.000000 10 H 2.148732 1.084030 3.083329 1.826038 0.000000 11 C 2.900408 2.272326 3.589626 2.753338 2.424870 12 C 3.219101 3.024425 4.030974 3.815658 2.973512 13 H 3.545942 2.531961 4.278114 2.789109 2.379891 14 H 2.976900 2.539879 3.345493 2.738518 3.072331 15 H 3.512866 3.681836 4.146189 4.466033 3.836873 16 H 4.006482 3.676350 4.929568 4.497191 3.308489 11 12 13 14 15 11 C 0.000000 12 C 1.385972 0.000000 13 H 1.086284 2.146129 0.000000 14 H 1.084192 2.145095 1.832206 0.000000 15 H 2.145094 1.084192 3.076847 2.471882 0.000000 16 H 2.146128 1.086284 2.471807 3.076848 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446937 1.437159 0.489578 2 6 0 -1.322882 0.703608 -0.289813 3 1 0 -0.126414 1.068488 1.457292 4 1 0 -0.394061 2.517518 0.378824 5 1 0 -1.870726 1.213411 -1.081072 6 6 0 -1.322896 -0.703582 -0.289818 7 6 0 -0.446976 -1.437159 0.489576 8 1 0 -1.870748 -1.213370 -1.081081 9 1 0 -0.394119 -2.517518 0.378815 10 1 0 -0.126439 -1.068497 1.457287 11 6 0 1.576820 -0.692998 -0.227321 12 6 0 1.576817 0.692974 -0.227324 13 1 0 2.075679 -1.235913 0.570423 14 1 0 1.473736 -1.235957 -1.160081 15 1 0 1.473739 1.235925 -1.160089 16 1 0 2.075682 1.235894 0.570413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406280 3.4575617 2.2552156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60926 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097605 0.564559 0.370663 0.362273 -0.059614 -0.043049 2 C 0.564559 4.789076 -0.029610 -0.026902 0.369503 0.546377 3 H 0.370663 -0.029610 0.564546 -0.043173 0.005451 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573356 -0.007312 0.005469 5 H -0.059614 0.369503 0.005451 -0.007312 0.617448 -0.045299 6 C -0.043049 0.546377 -0.013392 0.005469 -0.045299 4.789072 7 C -0.030617 -0.043049 0.005835 0.000390 0.006654 0.564560 8 H 0.006654 -0.045300 -0.000012 -0.000159 -0.008005 0.369503 9 H 0.000390 0.005469 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005134 -0.000092 -0.000012 -0.029610 11 C -0.014186 -0.022206 -0.006333 0.000938 -0.000100 -0.013593 12 C 0.090586 -0.013595 -0.013427 -0.004595 0.000601 -0.022206 13 H 0.000867 0.000523 0.000433 -0.000025 0.000006 0.000309 14 H 0.000600 0.000449 -0.000001 -0.000024 -0.000006 -0.002514 15 H -0.007003 -0.002514 0.000917 -0.000780 0.000399 0.000449 16 H -0.008624 0.000309 -0.002765 0.000387 -0.000044 0.000523 7 8 9 10 11 12 1 C -0.030617 0.006654 0.000390 0.005835 -0.014186 0.090586 2 C -0.043049 -0.045300 0.005469 -0.013392 -0.022206 -0.013595 3 H 0.005835 -0.000012 -0.000092 0.005134 -0.006333 -0.013427 4 H 0.000390 -0.000159 -0.000007 -0.000092 0.000938 -0.004595 5 H 0.006654 -0.008005 -0.000159 -0.000012 -0.000100 0.000601 6 C 0.564560 0.369503 -0.026902 -0.029610 -0.013593 -0.022206 7 C 5.097602 -0.059614 0.362274 0.370663 0.090583 -0.014185 8 H -0.059614 0.617449 -0.007312 0.005451 0.000601 -0.000100 9 H 0.362274 -0.007312 0.573356 -0.043174 -0.004594 0.000937 10 H 0.370663 0.005451 -0.043174 0.564546 -0.013426 -0.006333 11 C 0.090583 0.000601 -0.004594 -0.013426 5.022954 0.570331 12 C -0.014185 -0.000100 0.000937 -0.006333 0.570331 5.022952 13 H -0.008622 -0.000044 0.000387 -0.002765 0.376826 -0.038180 14 H -0.007002 0.000399 -0.000780 0.000917 0.382179 -0.034304 15 H 0.000600 -0.000006 -0.000024 -0.000001 -0.034304 0.382179 16 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376826 13 14 15 16 1 C 0.000867 0.000600 -0.007003 -0.008624 2 C 0.000523 0.000449 -0.002514 0.000309 3 H 0.000433 -0.000001 0.000917 -0.002765 4 H -0.000025 -0.000024 -0.000780 0.000387 5 H 0.000006 -0.000006 0.000399 -0.000044 6 C 0.000309 -0.002514 0.000449 0.000523 7 C -0.008622 -0.007002 0.000600 0.000867 8 H -0.000044 0.000399 -0.000006 0.000006 9 H 0.000387 -0.000780 -0.000024 -0.000025 10 H -0.002765 0.000917 -0.000001 0.000433 11 C 0.376826 0.382179 -0.034304 -0.038179 12 C -0.038180 -0.034304 0.382179 0.376826 13 H 0.570625 -0.042362 0.004827 -0.008119 14 H -0.042362 0.553316 -0.007938 0.004827 15 H 0.004827 -0.007938 0.553316 -0.042362 16 H -0.008119 0.004827 -0.042362 0.570626 Mulliken charges: 1 1 C -0.336940 2 C -0.079698 3 H 0.155826 4 H 0.140255 5 H 0.120489 6 C -0.079698 7 C -0.336939 8 H 0.120489 9 H 0.140255 10 H 0.155826 11 C -0.297491 12 C -0.297490 13 H 0.145314 14 H 0.152243 15 H 0.152243 16 H 0.145315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040791 6 C 0.040791 7 C -0.040858 11 C 0.000066 12 C 0.000068 APT charges: 1 1 C 0.067026 2 C -0.060601 3 H -0.004462 4 H 0.002061 5 H 0.005080 6 C -0.060596 7 C 0.067021 8 H 0.005080 9 H 0.002061 10 H -0.004460 11 C -0.008338 12 C -0.008334 13 H 0.004338 14 H -0.005106 15 H -0.005107 16 H 0.004338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064625 2 C -0.055521 6 C -0.055516 7 C 0.064622 11 C -0.009106 12 C -0.009104 Electronic spatial extent (au): = 615.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= 2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= 2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= 1.1164 XXY= 0.0000 XXZ= -1.8800 XZZ= 1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2496 YYYY= -313.5903 ZZZZ= -102.5874 XXXY= 0.0001 XXXZ= 16.8156 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 2.7283 ZZZY= 0.0000 XXYY= -122.2961 XXZZ= -82.8252 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= 4.1439 ZZXY= 0.0000 N-N= 2.239770525846D+02 E-N=-9.900784213645D+02 KE= 2.321594543491D+02 Exact polarizability: 76.083 0.000 80.747 6.787 0.000 50.528 Approx polarizability: 130.599 0.000 137.838 12.373 0.000 74.223 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -524.9867 -6.2652 -0.0007 -0.0006 0.0004 10.3556 Low frequencies --- 19.8541 135.8524 203.7858 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9395236 3.0774927 0.8394618 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 -- -524.9864 135.7972 203.7728 Red. masses -- 8.2382 2.1666 3.9498 Frc consts -- 1.3378 0.0235 0.0966 IR Inten -- 5.7948 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 2 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 3 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 4 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 5 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 7 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 9 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 12 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 13 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 14 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 15 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 16 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 4 5 6 A A A Frequencies -- 284.4890 377.1258 404.6942 Red. masses -- 2.7213 2.5726 2.8934 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 2 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 3 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 4 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 8 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 13 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 14 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 15 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 16 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 7 8 9 A A A Frequencies -- 490.5042 591.2456 624.0610 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 3 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 4 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 9 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.08 0.48 -0.21 0.02 0.02 0.00 11 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 16 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.8432 782.4929 815.2037 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2192 0.5104 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 3 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 0.31 -0.15 -0.19 4 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 9 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 10 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 13 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 14 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 15 1 0.02 0.00 -0.01 -0.02 0.01 0.03 -0.33 -0.05 0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.2956 910.3168 951.6098 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2464 13.8152 17.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 3 1 -0.07 0.03 0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 4 1 -0.08 0.01 0.03 -0.27 0.04 0.16 0.08 0.13 0.42 5 1 0.00 -0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 6 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 8 1 0.00 0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 9 1 -0.08 -0.01 0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 10 1 -0.07 -0.03 0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 11 6 0.01 -0.01 0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 6 0.01 0.01 0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 13 1 -0.12 -0.43 -0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 14 1 0.08 0.43 -0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 15 1 0.08 -0.43 -0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 -0.12 0.43 -0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5164 984.5836 992.4555 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8276 1.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.00 0.04 -0.04 0.01 0.02 2 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 0.01 3 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 0.19 -0.05 -0.08 4 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 0.14 -0.01 -0.05 5 1 -0.30 0.07 0.16 -0.25 0.04 0.19 0.12 0.01 -0.06 6 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 -0.01 7 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 8 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 -0.12 0.01 0.06 9 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.14 -0.01 0.05 10 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 -0.19 -0.05 0.08 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.00 0.04 12 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.00 -0.04 13 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 0.29 -0.05 -0.16 14 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 -0.53 0.00 0.11 15 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 0.53 0.00 -0.11 16 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 -0.29 -0.05 0.16 19 20 21 A A A Frequencies -- 1010.9713 1016.8300 1110.3279 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8810 5.3522 1.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 2 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 3 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 0.18 0.25 0.10 4 1 -0.09 0.06 0.19 -0.01 0.03 0.08 -0.15 0.05 0.01 5 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 0.16 0.55 0.04 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 8 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 0.16 -0.55 0.04 9 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 10 1 -0.45 0.02 0.13 -0.34 -0.11 0.18 0.18 -0.25 0.10 11 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 12 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 13 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 -0.08 -0.04 0.03 14 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 -0.05 -0.04 0.02 15 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 -0.05 0.04 0.02 16 1 -0.28 0.09 0.11 0.22 -0.03 -0.10 -0.08 0.04 0.03 22 23 24 A A A Frequencies -- 1114.6085 1255.4702 1260.5108 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1195 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 2 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 3 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 4 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 5 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 6 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 7 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 9 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 14 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 15 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.3631 1326.9294 1454.9664 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 6 -0.05 0.02 -0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 3 1 0.25 0.27 0.14 0.19 0.23 0.12 0.10 0.36 0.10 4 1 -0.05 0.01 0.04 -0.03 0.02 0.08 0.20 0.05 0.40 5 1 -0.23 -0.42 -0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 6 6 0.05 0.02 0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 7 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 8 1 0.23 -0.42 0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 9 1 0.05 0.01 -0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 11 6 -0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.08 0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 14 1 -0.02 -0.09 0.03 -0.08 0.21 -0.05 0.01 0.00 0.00 15 1 0.02 -0.09 -0.03 -0.08 -0.21 -0.05 -0.01 0.00 0.00 16 1 -0.08 0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4576 1514.3330 1567.9577 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8582 2.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 2 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 3 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 4 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 7 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 13 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 14 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 15 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.4724 1617.2794 3152.8190 Red. masses -- 2.4786 2.3652 1.0816 Frc consts -- 3.8017 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 2 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 3 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 4 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 5 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 6 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 9 1 -0.07 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 1 -0.06 0.36 -0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 14 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 16 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3162.2361 3163.1618 3170.4359 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9872 23.2268 26.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 3 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 4 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 5 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.09 0.07 -0.12 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 9 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 10 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 11 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 0.24 -0.27 0.41 -0.04 0.04 -0.06 -0.08 0.09 -0.13 14 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 15 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 16 1 -0.24 -0.27 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.4600 3177.5013 3239.1006 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3325 6.4426 6.8886 IR Inten -- 10.6481 7.5637 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 2 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 4 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 5 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 8 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 9 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 10 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 11 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 12 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 13 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 14 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 15 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 40 41 42 A A A Frequencies -- 3244.7076 3247.1820 3263.4489 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1864 15.9454 22.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 -0.19 0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 4 1 -0.03 -0.43 0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 5 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 -0.03 0.43 0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 13 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 14 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 15 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 16 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.77883 521.96934 800.25217 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45756 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.1 (Joules/Mol) 88.21107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.32 542.60 582.26 (Kelvin) 705.73 850.67 897.88 1002.60 1125.83 1172.89 1230.58 1309.74 1369.15 1397.79 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.78 2255.94 2321.42 2326.90 4536.20 4549.75 4551.08 4561.54 4567.33 4571.71 4660.34 4668.40 4671.96 4695.37 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872290D-51 -51.059339 -117.568473 Total V=0 0.397873D+14 13.599744 31.314568 Vib (Bot) 0.200055D-63 -63.698850 -146.672022 Vib (Bot) 1 0.149902D+01 0.175808 0.404813 Vib (Bot) 2 0.977095D+00 -0.010063 -0.023171 Vib (Bot) 3 0.674204D+00 -0.171209 -0.394222 Vib (Bot) 4 0.480392D+00 -0.318405 -0.733154 Vib (Bot) 5 0.438904D+00 -0.357631 -0.823475 Vib (Bot) 6 0.337883D+00 -0.471234 -1.085056 Vib (Bot) 7 0.254822D+00 -0.593762 -1.367189 Vib (V=0) 0.912501D+01 0.960233 2.211019 Vib (V=0) 1 0.208021D+01 0.318107 0.732469 Vib (V=0) 2 0.159760D+01 0.203467 0.468499 Vib (V=0) 3 0.133938D+01 0.126902 0.292204 Vib (V=0) 4 0.119338D+01 0.076779 0.176790 Vib (V=0) 5 0.116531D+01 0.066441 0.152987 Vib (V=0) 6 0.110346D+01 0.042757 0.098451 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173714 11.912916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000434 -0.000000087 -0.000000468 2 6 -0.000000451 -0.000000717 -0.000001346 3 1 0.000000715 -0.000000044 0.000000229 4 1 -0.000000115 -0.000000116 0.000000087 5 1 -0.000000976 -0.000000371 0.000000058 6 6 -0.000001215 -0.000000311 0.000001079 7 6 0.000001046 -0.000000587 -0.000000217 8 1 -0.000001197 -0.000000282 -0.000000012 9 1 -0.000000281 0.000000087 0.000000024 10 1 0.000000330 -0.000000461 0.000000106 11 6 0.000000304 0.000001273 -0.000001383 12 6 0.000000939 0.000000542 0.000001979 13 1 0.000000701 0.000000325 -0.000000103 14 1 -0.000000377 0.000000232 0.000000544 15 1 -0.000000146 0.000000392 -0.000000492 16 1 0.000001159 0.000000125 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000683 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\06-Feb-2014 \0\\# opt=(calcall,qst2) freq b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-0.4065554988,-0.4027456981,1.3882689684\C,-0.392 5810215,0.7481665367,0.6214344872\H,-0.8840405032,-1.3047343035,1.0228 267212\H,-0.3390332292,-0.3357130567,2.4714055607\H,-0.205062381,1.701 5426276,1.1134031765\C,-0.3279141761,0.7080725,-0.7836967408\C,-0.2744 806703,-0.4846383355,-1.4818448285\H,-0.0935381147,1.6323972361,-1.309 8281483\H,-0.1076612766,-0.4791718805,-2.5562651263\H,-0.7858403346,-1 .365621244,-1.1110328217\C,1.5873572647,-1.4640837884,-0.6229433085\C, 1.5236600266,-1.424576843,0.7610000545\H,1.3634555735,-2.3868171662,-1 .1506215586\H,2.2281489182,-0.7715015522,-1.1569733765\H,2.1145518741, -0.7010454397,1.3112916021\H,1.2498633089,-2.3163616626,1.3175688086\\ Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438966\RMSD=6.282e-09\RMSF =6.831e-07\ZeroPoint=0.1405733\Thermal=0.1469907\Dipole=0.10307,-0.115 6401,0.0080485\DipoleDeriv=0.0388861,-0.039493,-0.0636895,-0.0212198,0 .0744031,0.009142,0.034193,0.0104776,0.0877879,-0.2102068,0.0924929,0. 2087983,0.1267493,0.0281595,0.0804879,-0.0436711,0.104141,0.0002448,0. 0281435,-0.0417938,0.0099557,-0.0674517,-0.0360711,-0.030189,-0.027738 9,-0.0620983,-0.0054578,0.071305,-0.0012839,0.0533511,-0.0154142,0.055 3271,-0.0259675,0.0049308,0.0013545,-0.1204493,0.1084931,-0.0653636,-0 .0411991,-0.0133799,-0.1010343,-0.0708326,-0.0022651,-0.0709943,0.0077 816,-0.192718,0.0891614,-0.2322632,0.1354096,0.0181333,-0.0699055,0.01 79092,-0.0972649,-0.0072032,0.036442,-0.0348503,0.061017,-0.0223739,0. 0731757,-0.0102438,-0.0377439,-0.0129884,0.0914455,0.1034307,-0.069163 1,0.054241,-0.0196851,-0.0928234,0.0751833,0.0124121,0.0706761,0.00463 13,0.0749664,-0.0032093,-0.0351442,-0.0170106,0.0561036,0.0142618,0.01 407,-0.0117741,-0.1248859,0.0259309,-0.0477985,-0.0042564,-0.0682335,- 0.0310112,0.0254556,0.0347522,0.0594845,-0.008301,-0.0982183,0.1311461 ,-0.0134395,0.0823133,0.0396052,-0.0590766,-0.0719053,0.0656059,0.0335 995,-0.1043378,0.1368111,-0.0069506,0.0801503,0.0397843,0.0664107,0.05 45317,-0.053424,0.0395516,0.0522412,-0.023126,0.0358962,-0.0400138,-0. 0491193,-0.081987,0.0247907,-0.0661534,0.0098911,-0.0006397,-0.0451324 ,0.0475237,-0.0454413,-0.0158514,0.0326151,0.0608858,0.0034367,0.00117 33,0.009052,-0.0472856,-0.0442523,-0.0456761,-0.0180989,-0.0359931,-0. 0576525,-0.0068736,-0.0062755,0.0572296,-0.031112,-0.0295884,-0.048722 6,-0.0406821,0.0806388,-0.0174987,0.0663947,-0.0035339\Polar=55.538586 3,-12.187328,71.101642,-0.8123378,-0.2855404,80.7175096\PG=C01 [X(C6H1 0)]\NImag=1\\0.14927366,0.18463753,0.62153575,0.07249527,-0.06565056,0 .67627023,-0.05229576,-0.01930278,-0.00476668,0.14923577,-0.04100789,- 0.30526111,0.14881826,0.06465684,0.71194074,0.02727015,0.09530450,-0.1 9400686,0.01131138,-0.00572400,0.66927947,-0.08021240,-0.12932914,-0.0 4706062,0.00308478,0.00878633,-0.00871120,0.08921231,-0.11459412,-0.24 632263,-0.08171318,-0.01046647,-0.02302530,-0.00768404,0.11714303,0.26 949011,-0.04946777,-0.07891749,-0.09281468,0.00840269,0.01170238,0.014 28818,0.04990887,0.08932997,0.09232048,-0.03467679,-0.01004235,-0.0176 6031,0.00144787,-0.00065920,-0.00193269,0.00106195,0.00020206,-0.01339 578,0.03035677,-0.00783210,-0.05696472,-0.02360187,0.00067757,0.006257 29,0.02970107,-0.00036919,0.00031059,-0.02471711,0.00820200,0.05403290 ,-0.02346249,-0.01796552,-0.33822111,-0.00080582,-0.00478579,-0.012912 92,0.00010970,0.00058767,-0.00715380,0.02376765,0.01879014,0.35745067, 0.00512869,-0.00366224,0.00045840,-0.04374163,-0.04441978,-0.02887921, 0.00642419,-0.00261825,-0.00118706,-0.00481841,0.00140647,0.00079433,0 .03408142,-0.00765018,-0.02058616,-0.01308105,-0.04188557,-0.26667965, -0.10717985,0.00042066,-0.00261669,0.00292812,0.00073478,0.00110021,0. 00020821,0.04858739,0.28458071,0.00555205,0.01748551,0.01022531,-0.024 61225,-0.10662818,-0.11397128,-0.00066721,0.00361148,-0.00124931,0.000 42356,-0.00040047,0.00104770,0.02420805,0.11541602,0.12061355,0.003856 22,0.00465713,0.00193268,-0.06019549,-0.01387809,0.02551953,-0.0029235 2,0.00226159,0.00023701,0.00704868,-0.00133484,-0.00084313,0.00178280, -0.00027825,-0.00542585,0.15602165,-0.01147671,0.02937585,0.02156966,- 0.01796423,-0.12183597,0.02988271,0.00396764,-0.00119847,-0.00179172,0 .00139083,-0.00468038,0.00314067,0.00057945,0.00164740,-0.03054668,0.0 6187620,0.71278513,-0.02856633,0.06234475,-0.03866427,-0.00148800,-0.0 4216659,-0.31068056,0.00626504,-0.00455509,-0.00282059,0.00159072,0.00 154353,0.00031747,0.00506090,0.00117095,-0.01169675,-0.06223602,0.0089 4236,0.66165221,-0.01955573,0.02404426,-0.00143186,0.00106713,-0.00753 439,0.03254695,0.00452468,-0.00142212,0.00081532,-0.00082998,0.0004187 4,0.00032142,0.00684719,-0.00154460,0.00075376,-0.05153322,-0.02861655 ,-0.01277638,0.16789509,0.02332081,-0.03685349,0.00991987,0.01051095,0 .02437438,-0.06517220,-0.00532098,0.00251030,0.00340456,-0.00113764,-0 .00118021,0.00013604,-0.00214321,0.00188288,0.00208270,-0.01012708,-0. 31893090,-0.08956801,0.17194877,0.63011792,-0.00133780,-0.00587395,-0. 00426619,0.00107317,-0.02596981,-0.03087395,-0.00070924,-0.00003458,-0 .00076489,0.00123960,-0.00095424,0.00020574,-0.00018027,0.00003196,-0. 00558613,0.01811293,-0.14493097,-0.18110335,-0.12921061,0.08425372,0.6 4907188,0.00678580,-0.00187754,0.00142999,0.00162965,-0.00244093,-0.00 370240,-0.00075040,0.00032640,-0.00042466,0.00040288,-0.00016375,0.000 00956,-0.00332841,0.00104549,0.00001451,-0.04949995,-0.05250047,0.0381 6560,0.00569216,-0.00215572,-0.00071979,0.03954585,-0.00152384,0.00172 888,-0.00059097,0.00021391,0.00327384,-0.00202631,0.00018398,-0.000007 82,-0.00018991,-0.00004657,0.00004876,-0.00011522,0.00101244,0.0008991 7,0.00025890,-0.05027480,-0.25425466,0.11109923,-0.00921498,-0.0207669 8,0.01405868,0.05769960,0.27118122,0.00046890,-0.00268556,-0.00537066, 0.00673308,0.02960855,-0.01317004,0.00018559,0.00000658,0.00012286,-0. 00041932,0.00152631,-0.00080030,-0.00048300,-0.00015140,0.00111103,0.0 3376275,0.11032870,-0.12063793,-0.00549823,-0.01599960,0.00984251,-0.0 3533800,-0.11926139,0.12854866,-0.00068070,-0.00119487,-0.00125254,0.0 0706154,0.00158422,-0.00106548,-0.00035143,0.00052836,-0.00012221,0.00 046644,-0.00016559,-0.00002239,0.00035510,-0.00002796,0.00052421,0.001 08280,-0.00090139,0.00320080,-0.04104817,-0.00910447,0.04570653,-0.004 65217,0.00071071,-0.00099003,0.03750759,0.00030460,-0.00113134,0.00105 967,-0.00113352,-0.00493015,-0.00135854,0.00050860,0.00037870,-0.00012 621,-0.00017160,0.00049922,0.00007361,-0.00001822,-0.00003464,-0.00157 719,0.00352850,0.00478025,-0.03050899,-0.00709428,-0.05555457,0.006914 46,0.00130150,0.00111633,0.00051726,0.00688593,0.05291604,-0.00042156, -0.00017121,0.00000758,0.00152365,-0.00270521,0.00055452,-0.00018735,0 .00004165,0.00027082,0.00008229,-0.00012219,-0.00007794,0.00009842,0.0 0006928,-0.00066912,0.00190990,0.00371231,-0.01107075,0.05138793,0.001 08404,-0.33325986,-0.00139685,-0.00014950,0.00086529,-0.05378598,-0.00 086605,0.35141638,0.00447309,-0.00491515,0.00147532,-0.00231383,0.0034 3005,-0.00641279,0.00068662,-0.00014569,-0.00033111,-0.00037179,0.0005 0331,0.00009942,-0.00076359,0.00015226,-0.00027646,0.00314732,0.010176 76,0.00713487,-0.08981405,-0.13350648,0.05527086,0.00618604,0.00073978 ,0.00130277,-0.00022760,-0.00260044,0.00067686,0.09901312,-0.00144157, 0.00229067,-0.00027132,0.00182335,-0.00082787,0.00461224,-0.00004653,0 .00046010,-0.00086775,0.00053465,0.00038590,0.00000144,0.00034661,0.00 000439,0.00003168,-0.01171588,-0.02313671,0.00880025,-0.11897753,-0.23 732566,0.07947367,-0.00218899,-0.00298915,-0.00372755,0.00105844,0.001 65882,-0.00099718,0.12227029,0.25936627,-0.00025961,-0.00404972,-0.000 49355,-0.00029028,0.00200124,-0.00380093,0.00056671,0.00072916,-0.0018 0587,0.00003284,0.00016694,0.00028397,0.00032419,0.00021267,0.00012386 ,-0.00880505,-0.00869293,0.01433727,0.05684316,0.07533150,-0.09221222, 0.00199291,-0.00276960,-0.00063855,0.01406136,0.02411303,-0.00721242,- 0.05660610,-0.08811631,0.09264468,0.01443237,-0.02069688,0.00687797,0. 00349378,0.01348000,-0.02806191,-0.00415565,0.00134629,0.00161608,-0.0 0150830,0.00004545,-0.00006970,-0.00105459,0.00025460,-0.00035471,-0.0 0939132,0.02694912,0.03116630,0.02540359,-0.04204974,0.01404515,-0.001 80751,0.00014860,0.00019962,0.00115368,-0.00136456,0.00081419,-0.01718 756,0.00600195,-0.00617445,0.23626089,-0.00860701,0.00834533,-0.002453 34,0.00282278,-0.00851630,0.01457628,0.00164849,0.00016856,-0.00020248 ,0.00068293,0.00000789,0.00017539,0.00050842,0.00000544,0.00028094,0.0 0909761,-0.02018155,-0.01957765,-0.02508278,0.01346019,-0.00791828,0.0 0080627,-0.00038518,-0.00008552,0.00048121,0.00035811,0.00010444,0.002 18177,-0.00072181,0.00137963,0.22602073,0.52978558,0.04128902,-0.04739 319,-0.00018479,0.00440650,0.02380578,-0.04754432,-0.00841031,0.002216 88,0.00138391,-0.00084682,-0.00049206,-0.00027275,-0.00273158,0.000814 19,-0.00042663,-0.00457379,0.03476320,0.04428376,0.05030189,-0.0525437 0,-0.00432485,-0.00274078,0.00039710,0.00016200,-0.00660862,0.00112578 ,-0.00054409,-0.01027841,0.00259144,-0.00328860,-0.13894692,0.07364120 ,0.65294337,0.03084573,-0.04727896,-0.00809564,-0.00641208,0.02790546, -0.03744357,-0.01855234,0.00652224,0.00439887,0.00060777,-0.00129440,- 0.00063538,-0.00202061,0.00016558,-0.00041070,0.00095387,0.01740702,0. 03155087,0.01862252,-0.02523798,-0.00370198,-0.00132917,0.00034663,0.0 0025141,-0.00157973,0.00000129,-0.00005134,-0.00472169,0.00143039,-0.0 0226367,-0.07897098,-0.01659854,-0.02620771,0.21559062,-0.02837875,0.0 1665328,0.00409497,0.00720423,-0.02074620,0.02396669,0.00284653,-0.000 93198,-0.00124140,0.00086932,0.00028384,-0.00007413,0.00094247,-0.0003 9823,0.00020443,0.00411707,-0.01077749,-0.01628950,-0.01105244,0.01106 668,0.00078149,0.00068531,-0.00005575,-0.00023918,0.00074059,0.0000270 0,-0.00012476,0.00207946,0.00006678,0.00046650,-0.01628658,-0.09998230 ,0.01299842,0.23787104,0.52303647,-0.04537726,0.04707054,-0.01295778,- 0.00060224,-0.02860137,0.04186788,0.00871662,-0.00210809,-0.00171439,0 .00667345,-0.00128020,0.00007595,0.00248881,-0.00034419,0.00038812,-0. 00023540,-0.02441580,-0.04274381,-0.03886137,0.04451151,-0.00709466,0. 00261137,-0.00079970,-0.00009096,0.00068640,0.00047936,-0.00022037,0.0 0773541,-0.00199672,0.00205141,0.05485924,-0.03050153,-0.37913293,0.08 498732,-0.04419036,0.68036082,-0.00378036,0.00472164,-0.00020340,-0.00 123206,-0.00188614,0.00530355,0.00050256,-0.00021174,-0.00001433,-0.00 005392,-0.00000677,0.00006699,0.00032951,-0.00009958,0.00002359,-0.000 62256,-0.00295656,-0.00443290,-0.00762551,0.01263207,0.00085967,0.0004 9848,-0.00000396,-0.00010240,0.00040886,-0.00016553,-0.00017284,0.0004 8736,0.00108693,0.00046706,-0.04284812,-0.06399435,-0.01145777,0.00582 965,-0.00015415,-0.00684612,0.04884838,0.00094424,-0.00127646,0.000562 11,0.00063434,0.00036869,-0.00171451,-0.00007133,-0.00000966,-0.000086 30,-0.00004338,0.00002021,0.00000731,-0.00012999,0.00006230,0.00005930 ,0.00041110,0.00142200,0.00119513,0.00184989,-0.00521638,0.00012940,-0 .00002071,0.00012403,0.00009263,0.00009656,-0.00027068,0.00032021,-0.0 0005515,0.00067222,-0.00064559,-0.06670383,-0.25950077,-0.12459898,-0. 00126345,0.00346901,0.00478071,0.06553365,0.27021581,-0.00101677,0.000 73257,-0.00081333,-0.00049318,-0.00004273,0.00112817,0.00020597,-0.000 05627,-0.00001479,0.00020985,-0.00002768,0.00006705,0.00009516,-0.0000 1153,-0.00002936,0.00012110,-0.00062194,-0.00107439,-0.00203357,0.0028 1874,0.00092677,0.00012341,0.00000536,0.00003222,0.00009994,0.00008990 ,-0.00011353,0.00032072,0.00026178,0.00019330,-0.01929762,-0.11708978, -0.11582823,-0.00873071,-0.02840970,-0.01420907,0.02741437,0.12843774, 0.12484918,-0.00268516,0.00369594,-0.00013330,-0.00005318,-0.00175244, 0.00448945,0.00080050,-0.00025962,-0.00013257,0.00000500,0.00014434,0. 00005723,0.00017000,-0.00004153,0.00004482,0.00069539,-0.00371225,-0.0 0484855,-0.01305930,0.00384872,0.00017297,0.00011095,0.00015857,-0.000 06477,0.00049986,-0.00010765,-0.00033563,0.00011293,0.00027675,-0.0001 8603,-0.13400367,-0.12803618,0.09949457,0.00507278,-0.00224799,-0.0067 7985,-0.00193233,-0.00189655,0.00185391,0.14204370,0.00235753,-0.00276 630,-0.00056998,-0.00020159,0.00131100,-0.00260047,-0.00045949,0.00014 314,0.00003647,0.00009722,-0.00007522,-0.00006966,-0.00010995,0.000014 89,-0.00008461,0.00160051,0.00304607,0.00324879,0.00891509,-0.00348519 ,-0.00043020,-0.00026766,0.00000534,0.00007501,-0.00071408,0.00023518, -0.00026952,0.00022872,-0.00003868,-0.00011695,-0.12588606,-0.17123238 ,0.08200723,-0.00031526,0.00513388,0.00233019,-0.01436849,-0.01286922, 0.01362771,0.12878581,0.17857854,-0.00076788,0.00095338,-0.00067352,-0 .00006678,-0.00036347,0.00094694,-0.00000959,0.00002793,-0.00002859,0. 00022428,-0.00001139,0.00004800,0.00007553,-0.00007218,-0.00001263,0.0 0019537,-0.00136725,-0.00105101,-0.00427817,0.00049294,0.00074898,0.00 008016,0.00002066,0.00008693,0.00001428,0.00000489,-0.00000196,-0.0000 6905,0.00022896,-0.00014719,0.08918617,0.08432402,-0.11966983,0.018231 29,0.02277212,-0.01427940,-0.01044764,-0.00905479,0.00837377,-0.093110 33,-0.09688322,0.12904083,-0.01328551,0.00381355,-0.00168593,0.0002504 3,-0.00352637,0.00516994,0.00008871,0.00030767,0.00019084,0.00046408,- 0.00008560,0.00038481,0.00011188,0.00016307,0.00005765,0.00035365,-0.0 0203117,-0.00442846,-0.00273459,0.00375841,-0.00027032,0.00017902,-0.0 0004986,-0.00002413,0.00003169,0.00013884,-0.00006659,0.00077863,-0.00 024543,0.00022126,0.00595562,0.00034148,0.00863344,-0.11726341,-0.1253 6564,-0.09247370,0.00531016,-0.00170467,0.00214230,-0.00311112,0.00280 223,-0.00116640,0.12554306,0.00901935,-0.00344107,0.00150399,0.0018921 3,0.00292116,-0.00330250,0.00022152,-0.00004405,0.00013248,-0.00073359 ,0.00024735,0.00018956,-0.00026394,-0.00000012,-0.00009454,-0.00043544 ,0.00147240,0.00252938,0.00232410,-0.00276530,0.00090697,-0.00012077,0 .00002329,0.00007165,0.00007713,-0.00006962,0.00008365,-0.00045033,0.0 0013707,-0.00008734,-0.00103709,0.00363588,-0.00344389,-0.12285399,-0. 18120925,-0.09043501,-0.00252820,0.00241422,-0.00047984,0.00282301,-0. 00035078,0.00049872,0.12459065,0.19013037,0.00247205,0.00010830,0.0009 3044,-0.00018029,0.00081963,-0.00048092,0.00007770,-0.00020730,-0.0001 1768,0.00007071,-0.00002712,0.00002167,-0.00006293,-0.00000093,0.00009 145,0.00003800,0.00014756,0.00037864,0.00044323,-0.00048862,-0.0006249 4,-0.00005086,0.00006563,-0.00003007,-0.00023053,0.00003040,0.00001570 ,0.00010985,-0.00006017,-0.00000068,-0.01639379,-0.02391126,-0.0136644 5,-0.08229798,-0.09296672,-0.12643346,-0.00079900,0.00098353,-0.005172 52,0.00055658,-0.00011877,0.00175024,0.08606125,0.10554385,0.13399064, -0.00762317,0.01272985,-0.00237934,-0.00102692,-0.00273767,0.00459828, 0.00055947,0.00108035,-0.00049419,0.00039776,-0.00014563,0.00022780,0. 00049646,0.00000383,0.00014496,-0.00077631,-0.00218766,-0.00535846,-0. 00385180,0.00476359,-0.00035087,0.00033677,-0.00010021,0.00001575,-0.0 0002775,-0.00001345,-0.00007510,0.00051498,-0.00021342,0.00007569,0.00 422776,-0.00227283,0.00867728,-0.04667291,-0.07387047,0.02241734,-0.00 412009,0.00241929,-0.00101489,0.00533367,-0.00246453,0.00190876,-0.002 67229,-0.01252453,0.01018603,0.05490436,0.00192812,-0.00532647,0.00040 374,0.00051805,0.00137545,-0.00128108,-0.00013012,0.00069510,0.0006064 0,0.00012055,-0.00029364,-0.00029970,-0.00001767,0.00011810,-0.0000993 0,0.00049466,0.00046704,0.00179146,0.00103880,-0.00133364,-0.00043833, -0.00012801,0.00005868,-0.00007648,-0.00005477,0.00002134,-0.00000996, -0.00008916,-0.00000233,0.00007776,-0.00022200,0.00475331,-0.00588940, -0.07680706,-0.24563574,0.12550067,0.00240121,0.00037469,0.00076567,-0 .00167895,0.00234973,-0.00157132,-0.00290714,-0.01310156,0.01008198,0. 07553349,0.25547995,0.00113002,-0.00129235,0.00103318,-0.00014496,0.00 023131,-0.00062338,-0.00028068,-0.00019275,0.00009834,-0.00006004,-0.0 0009367,-0.00007942,-0.00007976,-0.00001027,0.00004020,0.00028996,-0.0 0011989,0.00057405,0.00067651,-0.00026348,-0.00068486,-0.00005417,-0.0 0000296,-0.00003298,-0.00021573,0.00002862,0.00003973,-0.00015215,0.00 003555,-0.00003449,0.01053439,0.02725794,-0.01389158,0.03041891,0.1182 5113,-0.12586734,0.00034117,-0.00046791,0.00168476,-0.00107848,-0.0001 8202,-0.00513157,-0.00274595,-0.01361713,0.00934594,-0.03857905,-0.129 56212,0.13352938\\0.00000043,0.00000009,0.00000047,0.00000045,0.000000 72,0.00000135,-0.00000071,0.00000004,-0.00000023,0.00000012,0.00000012 ,-0.00000009,0.00000098,0.00000037,-0.00000006,0.00000122,0.00000031,- 0.00000108,-0.00000105,0.00000059,0.00000022,0.00000120,0.00000028,0.0 0000001,0.00000028,-0.00000009,-0.00000002,-0.00000033,0.00000046,-0.0 0000011,-0.00000030,-0.00000127,0.00000138,-0.00000094,-0.00000054,-0. 00000198,-0.00000070,-0.00000032,0.00000010,0.00000038,-0.00000023,-0. 00000054,0.00000015,-0.00000039,0.00000049,-0.00000116,-0.00000012,0.0 0000009\\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 1 hours 30 minutes 46.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 14:17:08 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4065554988,-0.4027456981,1.3882689684 C,0,-0.3925810215,0.7481665367,0.6214344872 H,0,-0.8840405032,-1.3047343035,1.0228267212 H,0,-0.3390332292,-0.3357130567,2.4714055607 H,0,-0.205062381,1.7015426276,1.1134031765 C,0,-0.3279141761,0.7080725,-0.7836967408 C,0,-0.2744806703,-0.4846383355,-1.4818448285 H,0,-0.0935381147,1.6323972361,-1.3098281483 H,0,-0.1076612766,-0.4791718805,-2.5562651263 H,0,-0.7858403346,-1.365621244,-1.1110328217 C,0,1.5873572647,-1.4640837884,-0.6229433085 C,0,1.5236600266,-1.424576843,0.7610000545 H,0,1.3634555735,-2.3868171662,-1.1506215586 H,0,2.2281489182,-0.7715015522,-1.1569733765 H,0,2.1145518741,-0.7010454397,1.3112916021 H,0,1.2498633089,-2.3163616626,1.3175688086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.5399 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4072 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4249 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.2723 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.5399 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6603 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0261 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 102.2732 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 94.0657 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 114.486 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 84.6596 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 109.225 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 104.4754 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 88.6127 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 118.6683 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 122.0321 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 117.9105 calculate D2E/DX2 analytically ! ! A13 A(1,3,12) 68.9101 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 122.0323 calculate D2E/DX2 analytically ! ! A15 A(2,6,8) 117.9106 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 118.6681 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 120.0263 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.6606 calculate D2E/DX2 analytically ! ! A19 A(6,7,11) 102.2728 calculate D2E/DX2 analytically ! ! A20 A(6,7,14) 94.0658 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.4861 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 104.4752 calculate D2E/DX2 analytically ! ! A23 A(9,7,14) 88.6125 calculate D2E/DX2 analytically ! ! A24 A(10,7,11) 84.6588 calculate D2E/DX2 analytically ! ! A25 A(10,7,14) 109.2239 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 109.1163 calculate D2E/DX2 analytically ! ! A27 A(7,11,13) 90.7817 calculate D2E/DX2 analytically ! ! A28 A(7,11,14) 91.303 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 119.9864 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 120.0525 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 115.1618 calculate D2E/DX2 analytically ! ! A32 A(1,12,11) 109.1174 calculate D2E/DX2 analytically ! ! A33 A(1,12,15) 91.3034 calculate D2E/DX2 analytically ! ! A34 A(1,12,16) 90.7811 calculate D2E/DX2 analytically ! ! A35 A(3,12,11) 98.9087 calculate D2E/DX2 analytically ! ! A36 A(3,12,15) 116.9597 calculate D2E/DX2 analytically ! ! A37 A(3,12,16) 74.6322 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.0524 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 119.9863 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 115.1616 calculate D2E/DX2 analytically ! ! A41 A(7,14,11) 63.435 calculate D2E/DX2 analytically ! ! A42 A(1,15,12) 63.4344 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 160.5911 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -33.1486 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 6.5459 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 172.8062 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -108.3641 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 57.8963 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) -84.2017 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 82.0586 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,12) 101.115 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,12) -103.4909 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,12) -5.9839 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,11) -49.4677 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,15) 73.0831 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,16) -171.7262 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,11) 70.785 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,15) -166.6643 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,16) -51.4735 calculate D2E/DX2 analytically ! ! D18 D(4,1,12,11) -175.2741 calculate D2E/DX2 analytically ! ! D19 D(4,1,12,15) -52.7234 calculate D2E/DX2 analytically ! ! D20 D(4,1,12,16) 62.4674 calculate D2E/DX2 analytically ! ! D21 D(2,1,15,12) -110.4101 calculate D2E/DX2 analytically ! ! D22 D(3,1,15,12) 14.0766 calculate D2E/DX2 analytically ! ! D23 D(4,1,15,12) 129.5844 calculate D2E/DX2 analytically ! ! D24 D(1,2,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,8) -166.3595 calculate D2E/DX2 analytically ! ! D26 D(5,2,6,7) 166.3603 calculate D2E/DX2 analytically ! ! D27 D(5,2,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(1,3,12,11) -115.4305 calculate D2E/DX2 analytically ! ! D29 D(1,3,12,15) 14.9937 calculate D2E/DX2 analytically ! ! D30 D(1,3,12,16) 125.7813 calculate D2E/DX2 analytically ! ! D31 D(2,6,7,9) -172.8061 calculate D2E/DX2 analytically ! ! D32 D(2,6,7,10) 33.1473 calculate D2E/DX2 analytically ! ! D33 D(2,6,7,11) -57.8965 calculate D2E/DX2 analytically ! ! D34 D(2,6,7,14) -82.0587 calculate D2E/DX2 analytically ! ! D35 D(8,6,7,9) -6.5453 calculate D2E/DX2 analytically ! ! D36 D(8,6,7,10) -160.5918 calculate D2E/DX2 analytically ! ! D37 D(8,6,7,11) 108.3644 calculate D2E/DX2 analytically ! ! D38 D(8,6,7,14) 84.2021 calculate D2E/DX2 analytically ! ! D39 D(6,7,11,12) 49.4666 calculate D2E/DX2 analytically ! ! D40 D(6,7,11,13) 171.7252 calculate D2E/DX2 analytically ! ! D41 D(6,7,11,14) -73.0839 calculate D2E/DX2 analytically ! ! D42 D(9,7,11,12) 175.273 calculate D2E/DX2 analytically ! ! D43 D(9,7,11,13) -62.4684 calculate D2E/DX2 analytically ! ! D44 D(9,7,11,14) 52.7226 calculate D2E/DX2 analytically ! ! D45 D(10,7,11,12) -70.7862 calculate D2E/DX2 analytically ! ! D46 D(10,7,11,13) 51.4724 calculate D2E/DX2 analytically ! ! D47 D(10,7,11,14) 166.6634 calculate D2E/DX2 analytically ! ! D48 D(6,7,14,11) 110.4092 calculate D2E/DX2 analytically ! ! D49 D(9,7,14,11) -129.5851 calculate D2E/DX2 analytically ! ! D50 D(10,7,14,11) -14.0775 calculate D2E/DX2 analytically ! ! D51 D(7,11,12,1) 0.0006 calculate D2E/DX2 analytically ! ! D52 D(7,11,12,15) -103.1998 calculate D2E/DX2 analytically ! ! D53 D(7,11,12,16) 102.5141 calculate D2E/DX2 analytically ! ! D54 D(13,11,12,1) -102.5129 calculate D2E/DX2 analytically ! ! D55 D(13,11,12,3) -77.3341 calculate D2E/DX2 analytically ! ! D56 D(13,11,12,15) 154.2866 calculate D2E/DX2 analytically ! ! D57 D(13,11,12,16) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(14,11,12,1) 103.2 calculate D2E/DX2 analytically ! ! D59 D(14,11,12,3) 128.3787 calculate D2E/DX2 analytically ! ! D60 D(14,11,12,15) -0.0005 calculate D2E/DX2 analytically ! ! D61 D(14,11,12,16) -154.2866 calculate D2E/DX2 analytically ! ! D62 D(12,11,14,7) -113.0546 calculate D2E/DX2 analytically ! ! D63 D(13,11,14,7) 91.4762 calculate D2E/DX2 analytically ! ! D64 D(3,12,15,1) -6.6143 calculate D2E/DX2 analytically ! ! D65 D(11,12,15,1) 113.0561 calculate D2E/DX2 analytically ! ! D66 D(16,12,15,1) -91.4757 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 -0.406555 -0.402746 1.388269 2 6 0 -0.392581 0.748167 0.621434 3 1 0 -0.884041 -1.304734 1.022827 4 1 0 -0.339033 -0.335713 2.471406 5 1 0 -0.205062 1.701543 1.113403 6 6 0 -0.327914 0.708073 -0.783697 7 6 0 -0.274481 -0.484638 -1.481845 8 1 0 -0.093538 1.632397 -1.309828 9 1 0 -0.107661 -0.479172 -2.556265 10 1 0 -0.785840 -1.365621 -1.111033 11 6 0 1.587357 -1.464084 -0.622943 12 6 0 1.523660 -1.424577 0.761000 13 1 0 1.363456 -2.386817 -1.150622 14 1 0 2.228149 -0.771502 -1.156973 15 1 0 2.114552 -0.701045 1.311292 16 1 0 1.249863 -2.316362 1.317569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383051 0.000000 3 H 1.084031 2.148732 0.000000 4 H 1.087307 2.144774 1.826038 0.000000 5 H 2.131708 1.089092 3.083329 2.452046 0.000000 6 C 2.440807 1.407190 2.761194 3.418377 2.145009 7 C 2.874318 2.440807 2.705088 3.956581 3.394042 8 H 3.394041 2.145010 3.833134 4.269831 2.426782 9 H 3.956580 3.418379 3.754226 5.035036 4.269832 10 H 2.705087 2.761194 2.136986 3.754226 3.833134 11 C 3.024418 3.219112 2.973509 3.815651 4.030987 12 C 2.272298 2.900392 2.424858 2.753314 3.589609 13 H 3.676336 4.006491 3.308477 4.497174 4.929578 14 H 3.681835 3.512884 3.836872 4.466035 4.146212 15 H 2.539860 2.976883 3.072329 2.738505 3.345474 16 H 2.531926 3.545922 2.379876 2.789068 4.278089 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 H 1.089093 2.131706 0.000000 9 H 2.144775 1.087307 2.452046 0.000000 10 H 2.148732 1.084030 3.083329 1.826038 0.000000 11 C 2.900408 2.272326 3.589626 2.753338 2.424870 12 C 3.219101 3.024425 4.030974 3.815658 2.973512 13 H 3.545942 2.531961 4.278114 2.789109 2.379891 14 H 2.976900 2.539879 3.345493 2.738518 3.072331 15 H 3.512866 3.681836 4.146189 4.466033 3.836873 16 H 4.006482 3.676350 4.929568 4.497191 3.308489 11 12 13 14 15 11 C 0.000000 12 C 1.385972 0.000000 13 H 1.086284 2.146129 0.000000 14 H 1.084192 2.145095 1.832206 0.000000 15 H 2.145094 1.084192 3.076847 2.471882 0.000000 16 H 2.146128 1.086284 2.471807 3.076848 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446937 1.437159 0.489578 2 6 0 -1.322882 0.703608 -0.289813 3 1 0 -0.126414 1.068488 1.457292 4 1 0 -0.394061 2.517518 0.378824 5 1 0 -1.870726 1.213411 -1.081072 6 6 0 -1.322896 -0.703582 -0.289818 7 6 0 -0.446976 -1.437159 0.489576 8 1 0 -1.870748 -1.213370 -1.081081 9 1 0 -0.394119 -2.517518 0.378815 10 1 0 -0.126439 -1.068497 1.457287 11 6 0 1.576820 -0.692998 -0.227321 12 6 0 1.576817 0.692974 -0.227324 13 1 0 2.075679 -1.235913 0.570423 14 1 0 1.473736 -1.235957 -1.160081 15 1 0 1.473739 1.235925 -1.160089 16 1 0 2.075682 1.235894 0.570413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406280 3.4575617 2.2552156 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770525846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60926 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097604 0.564559 0.370663 0.362273 -0.059614 -0.043049 2 C 0.564559 4.789077 -0.029610 -0.026902 0.369503 0.546377 3 H 0.370663 -0.029610 0.564546 -0.043173 0.005451 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573356 -0.007312 0.005469 5 H -0.059614 0.369503 0.005451 -0.007312 0.617448 -0.045299 6 C -0.043049 0.546377 -0.013392 0.005469 -0.045299 4.789072 7 C -0.030617 -0.043049 0.005835 0.000390 0.006654 0.564560 8 H 0.006654 -0.045300 -0.000012 -0.000159 -0.008005 0.369503 9 H 0.000390 0.005469 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005134 -0.000092 -0.000012 -0.029610 11 C -0.014186 -0.022206 -0.006333 0.000938 -0.000100 -0.013593 12 C 0.090586 -0.013595 -0.013427 -0.004595 0.000601 -0.022206 13 H 0.000867 0.000523 0.000433 -0.000025 0.000006 0.000309 14 H 0.000600 0.000449 -0.000001 -0.000024 -0.000006 -0.002514 15 H -0.007003 -0.002514 0.000917 -0.000780 0.000399 0.000449 16 H -0.008624 0.000309 -0.002765 0.000387 -0.000044 0.000523 7 8 9 10 11 12 1 C -0.030617 0.006654 0.000390 0.005835 -0.014186 0.090586 2 C -0.043049 -0.045300 0.005469 -0.013392 -0.022206 -0.013595 3 H 0.005835 -0.000012 -0.000092 0.005134 -0.006333 -0.013427 4 H 0.000390 -0.000159 -0.000007 -0.000092 0.000938 -0.004595 5 H 0.006654 -0.008005 -0.000159 -0.000012 -0.000100 0.000601 6 C 0.564560 0.369503 -0.026902 -0.029610 -0.013593 -0.022206 7 C 5.097602 -0.059614 0.362274 0.370663 0.090583 -0.014185 8 H -0.059614 0.617449 -0.007312 0.005451 0.000601 -0.000100 9 H 0.362274 -0.007312 0.573356 -0.043174 -0.004594 0.000937 10 H 0.370663 0.005451 -0.043174 0.564546 -0.013426 -0.006333 11 C 0.090583 0.000601 -0.004594 -0.013426 5.022953 0.570331 12 C -0.014185 -0.000100 0.000937 -0.006333 0.570331 5.022953 13 H -0.008622 -0.000044 0.000387 -0.002765 0.376826 -0.038180 14 H -0.007002 0.000399 -0.000780 0.000917 0.382179 -0.034304 15 H 0.000600 -0.000006 -0.000024 -0.000001 -0.034304 0.382179 16 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376826 13 14 15 16 1 C 0.000867 0.000600 -0.007003 -0.008624 2 C 0.000523 0.000449 -0.002514 0.000309 3 H 0.000433 -0.000001 0.000917 -0.002765 4 H -0.000025 -0.000024 -0.000780 0.000387 5 H 0.000006 -0.000006 0.000399 -0.000044 6 C 0.000309 -0.002514 0.000449 0.000523 7 C -0.008622 -0.007002 0.000600 0.000867 8 H -0.000044 0.000399 -0.000006 0.000006 9 H 0.000387 -0.000780 -0.000024 -0.000025 10 H -0.002765 0.000917 -0.000001 0.000433 11 C 0.376826 0.382179 -0.034304 -0.038179 12 C -0.038180 -0.034304 0.382179 0.376826 13 H 0.570625 -0.042362 0.004827 -0.008119 14 H -0.042362 0.553316 -0.007938 0.004827 15 H 0.004827 -0.007938 0.553316 -0.042362 16 H -0.008119 0.004827 -0.042362 0.570626 Mulliken charges: 1 1 C -0.336939 2 C -0.079699 3 H 0.155826 4 H 0.140255 5 H 0.120489 6 C -0.079698 7 C -0.336939 8 H 0.120489 9 H 0.140255 10 H 0.155826 11 C -0.297490 12 C -0.297490 13 H 0.145314 14 H 0.152243 15 H 0.152243 16 H 0.145315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040790 6 C 0.040791 7 C -0.040858 11 C 0.000066 12 C 0.000068 APT charges: 1 1 C 0.067026 2 C -0.060601 3 H -0.004462 4 H 0.002061 5 H 0.005080 6 C -0.060596 7 C 0.067021 8 H 0.005080 9 H 0.002061 10 H -0.004460 11 C -0.008337 12 C -0.008334 13 H 0.004338 14 H -0.005106 15 H -0.005108 16 H 0.004338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064625 2 C -0.055521 6 C -0.055517 7 C 0.064622 11 C -0.009106 12 C -0.009104 Electronic spatial extent (au): = 615.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= 2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= 2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= 1.1164 XXY= 0.0000 XXZ= -1.8800 XZZ= 1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2496 YYYY= -313.5903 ZZZZ= -102.5874 XXXY= 0.0001 XXXZ= 16.8156 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 2.7283 ZZZY= 0.0000 XXYY= -122.2961 XXZZ= -82.8252 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= 4.1439 ZZXY= 0.0000 N-N= 2.239770525846D+02 E-N=-9.900784211971D+02 KE= 2.321594541150D+02 Exact polarizability: 76.083 0.000 80.747 6.787 0.000 50.528 Approx polarizability: 130.599 0.000 137.838 12.373 0.000 74.223 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 --- -524.9869 -6.2645 0.0007 0.0008 0.0009 10.3560 Low frequencies --- 19.8543 135.8522 203.7858 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9395241 3.0774948 0.8394626 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 -- -524.9866 135.7970 203.7728 Red. masses -- 8.2382 2.1665 3.9498 Frc consts -- 1.3378 0.0235 0.0966 IR Inten -- 5.7948 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 2 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 3 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 4 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 5 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 7 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 9 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 12 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 13 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 14 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 15 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 16 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 4 5 6 A A A Frequencies -- 284.4890 377.1259 404.6942 Red. masses -- 2.7213 2.5726 2.8934 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 2 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 3 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 4 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 8 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 13 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 14 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 15 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 16 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 7 8 9 A A A Frequencies -- 490.5043 591.2456 624.0610 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 3 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 4 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 9 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.08 0.48 -0.21 0.02 0.02 0.00 11 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 16 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.8433 782.4928 815.2038 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2192 0.5104 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 3 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 0.31 -0.15 -0.19 4 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 9 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 10 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 13 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 14 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 15 1 0.02 0.00 -0.01 -0.02 0.01 0.03 -0.33 -0.05 0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.2957 910.3169 951.6097 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2463 13.8152 17.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 3 1 -0.07 0.03 0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 4 1 -0.08 0.01 0.03 -0.27 0.04 0.16 0.08 0.13 0.42 5 1 0.00 -0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 6 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 8 1 0.00 0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 9 1 -0.08 -0.01 0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 10 1 -0.07 -0.03 0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 11 6 0.01 -0.01 0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 6 0.01 0.01 0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 13 1 -0.12 -0.43 -0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 14 1 0.08 0.43 -0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 15 1 0.08 -0.43 -0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 -0.12 0.43 -0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5164 984.5837 992.4556 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8277 1.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.00 0.04 -0.04 0.01 0.02 2 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 0.01 3 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 0.19 -0.05 -0.08 4 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 0.14 -0.01 -0.05 5 1 -0.30 0.07 0.16 -0.25 0.04 0.19 0.12 0.01 -0.06 6 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 -0.01 7 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 8 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 -0.12 0.01 0.06 9 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.14 -0.01 0.05 10 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 -0.19 -0.05 0.08 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.00 0.04 12 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.00 -0.04 13 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 0.29 -0.05 -0.16 14 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 -0.53 0.00 0.11 15 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 0.53 0.00 -0.11 16 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 -0.29 -0.05 0.16 19 20 21 A A A Frequencies -- 1010.9715 1016.8299 1110.3278 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8809 5.3521 1.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 2 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 3 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 0.18 0.25 0.10 4 1 -0.09 0.06 0.19 -0.01 0.03 0.08 -0.15 0.05 0.01 5 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 0.16 0.55 0.04 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 8 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 0.16 -0.55 0.04 9 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 10 1 -0.45 0.02 0.13 -0.34 -0.11 0.18 0.18 -0.25 0.10 11 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 12 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 13 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 -0.08 -0.04 0.03 14 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 -0.05 -0.04 0.02 15 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 -0.05 0.04 0.02 16 1 -0.28 0.09 0.11 0.22 -0.03 -0.10 -0.08 0.04 0.03 22 23 24 A A A Frequencies -- 1114.6085 1255.4704 1260.5108 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1195 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 2 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 3 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 4 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 5 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 6 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 7 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 9 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 14 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 15 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.3630 1326.9293 1454.9664 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 6 -0.05 0.02 -0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 3 1 0.25 0.27 0.14 0.19 0.23 0.12 0.10 0.36 0.10 4 1 -0.05 0.01 0.04 -0.03 0.02 0.08 0.20 0.05 0.40 5 1 -0.23 -0.42 -0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 6 6 0.05 0.02 0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 7 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 8 1 0.23 -0.42 0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 9 1 0.05 0.01 -0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 11 6 -0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.08 0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 14 1 -0.02 -0.09 0.03 -0.08 0.21 -0.05 0.01 0.00 0.00 15 1 0.02 -0.09 -0.03 -0.08 -0.21 -0.05 -0.01 0.00 0.00 16 1 -0.08 0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4578 1514.3331 1567.9579 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8582 2.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 2 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 3 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 4 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 7 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 13 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 14 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 15 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.4726 1617.2793 3152.8190 Red. masses -- 2.4786 2.3652 1.0816 Frc consts -- 3.8017 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 2 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 3 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 4 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 5 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 6 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 9 1 -0.07 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 1 -0.06 0.36 -0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 14 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 16 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3162.2361 3163.1618 3170.4359 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9872 23.2268 26.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 3 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 4 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 5 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.09 0.07 -0.12 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 9 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 10 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 11 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 0.24 -0.27 0.41 -0.04 0.04 -0.06 -0.08 0.09 -0.13 14 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 15 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 16 1 -0.24 -0.27 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.4600 3177.5013 3239.1006 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3325 6.4426 6.8886 IR Inten -- 10.6482 7.5634 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 2 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 4 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 5 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 8 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 9 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 10 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 11 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 12 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 13 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 14 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 15 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 40 41 42 A A A Frequencies -- 3244.7076 3247.1821 3263.4489 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1863 15.9454 22.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 -0.19 0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 4 1 -0.03 -0.43 0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 5 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 -0.03 0.43 0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 13 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 14 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 15 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 16 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.77883 521.96934 800.25217 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45756 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.1 (Joules/Mol) 88.21107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.32 542.60 582.26 (Kelvin) 705.73 850.67 897.88 1002.60 1125.83 1172.90 1230.58 1309.74 1369.15 1397.79 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.78 2255.94 2321.42 2326.90 4536.20 4549.75 4551.08 4561.54 4567.33 4571.71 4660.34 4668.40 4671.96 4695.37 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872289D-51 -51.059339 -117.568474 Total V=0 0.397873D+14 13.599744 31.314569 Vib (Bot) 0.200055D-63 -63.698850 -146.672023 Vib (Bot) 1 0.149902D+01 0.175809 0.404814 Vib (Bot) 2 0.977095D+00 -0.010063 -0.023171 Vib (Bot) 3 0.674204D+00 -0.171209 -0.394222 Vib (Bot) 4 0.480392D+00 -0.318405 -0.733154 Vib (Bot) 5 0.438904D+00 -0.357631 -0.823475 Vib (Bot) 6 0.337883D+00 -0.471234 -1.085056 Vib (Bot) 7 0.254822D+00 -0.593762 -1.367189 Vib (V=0) 0.912502D+01 0.960234 2.211020 Vib (V=0) 1 0.208021D+01 0.318108 0.732470 Vib (V=0) 2 0.159760D+01 0.203467 0.468499 Vib (V=0) 3 0.133938D+01 0.126902 0.292203 Vib (V=0) 4 0.119338D+01 0.076779 0.176790 Vib (V=0) 5 0.116531D+01 0.066441 0.152987 Vib (V=0) 6 0.110346D+01 0.042757 0.098451 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173714 11.912916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000434 -0.000000160 -0.000000452 2 6 -0.000000459 -0.000000738 -0.000001277 3 1 0.000000726 -0.000000011 0.000000235 4 1 -0.000000113 -0.000000107 0.000000070 5 1 -0.000000971 -0.000000333 0.000000061 6 6 -0.000001220 -0.000000296 0.000001028 7 6 0.000001062 -0.000000685 -0.000000232 8 1 -0.000001192 -0.000000252 -0.000000019 9 1 -0.000000281 0.000000097 0.000000029 10 1 0.000000335 -0.000000432 0.000000100 11 6 0.000000282 0.000001267 -0.000001391 12 6 0.000000896 0.000000519 0.000001967 13 1 0.000000709 0.000000347 -0.000000090 14 1 -0.000000376 0.000000232 0.000000548 15 1 -0.000000133 0.000000403 -0.000000483 16 1 0.000001172 0.000000149 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001053 RMS 0.000000208 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02276 0.00114 0.00443 0.00653 0.01006 Eigenvalues --- 0.01077 0.01184 0.01295 0.01430 0.01684 Eigenvalues --- 0.01723 0.01900 0.02017 0.02256 0.02894 Eigenvalues --- 0.03104 0.03377 0.03577 0.04062 0.04270 Eigenvalues --- 0.04638 0.04815 0.05031 0.06354 0.08700 Eigenvalues --- 0.12223 0.12318 0.15405 0.28828 0.30980 Eigenvalues --- 0.32462 0.34772 0.35362 0.35603 0.35984 Eigenvalues --- 0.36040 0.36089 0.36260 0.36719 0.44192 Eigenvalues --- 0.44593 0.49944 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D61 1 -0.49068 -0.42994 -0.23574 -0.20379 0.17794 D56 R8 D2 D32 D1 1 -0.17549 -0.16586 -0.15994 0.15673 -0.14572 Angle between quadratic step and forces= 69.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R4 4.29402 0.00000 0.00000 0.00003 0.00003 4.29405 R5 4.79964 0.00000 0.00000 0.00002 0.00002 4.79966 R6 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R8 4.58232 0.00000 0.00000 0.00000 0.00000 4.58232 R9 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R10 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R12 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R13 4.29407 0.00000 0.00000 -0.00002 -0.00002 4.29405 R14 4.79968 0.00000 0.00000 -0.00001 -0.00001 4.79966 R15 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R17 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R18 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R19 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A2 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A3 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A4 1.64176 0.00000 0.00000 0.00001 0.00001 1.64176 A5 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A6 1.47759 0.00000 0.00000 -0.00001 -0.00001 1.47758 A7 1.90634 0.00000 0.00000 -0.00002 -0.00002 1.90632 A8 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A9 1.54658 0.00000 0.00000 0.00000 0.00000 1.54659 A10 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A11 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A12 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A13 1.20271 0.00000 0.00000 0.00001 0.00001 1.20272 A14 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A16 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A17 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A18 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A19 1.78500 0.00000 0.00000 0.00001 0.00001 1.78500 A20 1.64176 0.00000 0.00000 0.00001 0.00001 1.64176 A21 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A22 1.82344 0.00000 0.00000 0.00001 0.00001 1.82344 A23 1.54658 0.00000 0.00000 0.00001 0.00001 1.54659 A24 1.47757 0.00000 0.00000 0.00000 0.00000 1.47758 A25 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A26 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A27 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A28 1.59354 0.00000 0.00000 0.00000 0.00000 1.59354 A29 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A30 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A31 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A32 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A33 1.59355 0.00000 0.00000 0.00000 0.00000 1.59354 A34 1.58443 0.00000 0.00000 0.00001 0.00001 1.58444 A35 1.72628 0.00000 0.00000 0.00000 0.00000 1.72628 A36 2.04133 0.00000 0.00000 -0.00001 -0.00001 2.04133 A37 1.30258 0.00000 0.00000 0.00000 0.00000 1.30258 A38 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A39 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A40 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A41 1.10715 0.00000 0.00000 0.00000 0.00000 1.10715 A42 1.10714 0.00000 0.00000 0.00001 0.00001 1.10715 D1 2.80284 0.00000 0.00000 0.00000 0.00000 2.80285 D2 -0.57855 0.00000 0.00000 0.00001 0.00001 -0.57854 D3 0.11425 0.00000 0.00000 -0.00001 -0.00001 0.11424 D4 3.01604 0.00000 0.00000 0.00000 0.00000 3.01604 D5 -1.89131 0.00000 0.00000 -0.00001 -0.00001 -1.89132 D6 1.01048 0.00000 0.00000 0.00000 0.00000 1.01048 D7 -1.46960 0.00000 0.00000 -0.00001 -0.00001 -1.46961 D8 1.43219 0.00000 0.00000 -0.00001 -0.00001 1.43219 D9 1.76479 0.00000 0.00000 -0.00001 -0.00001 1.76478 D10 -1.80626 0.00000 0.00000 0.00000 0.00000 -1.80626 D11 -0.10444 0.00000 0.00000 0.00000 0.00000 -0.10444 D12 -0.86337 0.00000 0.00000 0.00002 0.00002 -0.86336 D13 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D14 -2.99719 0.00000 0.00000 0.00002 0.00002 -2.99717 D15 1.23543 0.00000 0.00000 0.00002 0.00002 1.23545 D16 -2.90884 0.00000 0.00000 0.00001 0.00001 -2.90883 D17 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D18 -3.05911 0.00000 0.00000 0.00001 0.00001 -3.05910 D19 -0.92020 0.00000 0.00000 0.00001 0.00001 -0.92019 D20 1.09026 0.00000 0.00000 0.00001 0.00001 1.09027 D21 -1.92702 0.00000 0.00000 0.00001 0.00001 -1.92701 D22 0.24568 0.00000 0.00000 0.00001 0.00001 0.24569 D23 2.26167 0.00000 0.00000 0.00001 0.00001 2.26169 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -2.90352 0.00000 0.00000 -0.00001 -0.00001 -2.90353 D26 2.90354 0.00000 0.00000 -0.00001 -0.00001 2.90353 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.01464 0.00000 0.00000 0.00002 0.00002 -2.01462 D29 0.26169 0.00000 0.00000 0.00001 0.00001 0.26170 D30 2.19530 0.00000 0.00000 0.00002 0.00002 2.19531 D31 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D32 0.57853 0.00000 0.00000 0.00001 0.00001 0.57854 D33 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D34 -1.43220 0.00000 0.00000 0.00001 0.00001 -1.43219 D35 -0.11424 0.00000 0.00000 -0.00001 -0.00001 -0.11424 D36 -2.80286 0.00000 0.00000 0.00001 0.00001 -2.80285 D37 1.89132 0.00000 0.00000 0.00001 0.00001 1.89132 D38 1.46960 0.00000 0.00000 0.00000 0.00000 1.46961 D39 0.86335 0.00000 0.00000 0.00000 0.00000 0.86336 D40 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 D41 -1.27555 0.00000 0.00000 0.00000 0.00000 -1.27555 D42 3.05909 0.00000 0.00000 0.00001 0.00001 3.05910 D43 -1.09028 0.00000 0.00000 0.00001 0.00001 -1.09027 D44 0.92018 0.00000 0.00000 0.00001 0.00001 0.92019 D45 -1.23545 0.00000 0.00000 0.00001 0.00001 -1.23545 D46 0.89836 0.00000 0.00000 0.00001 0.00001 0.89837 D47 2.90882 0.00000 0.00000 0.00001 0.00001 2.90883 D48 1.92700 0.00000 0.00000 0.00001 0.00001 1.92701 D49 -2.26169 0.00000 0.00000 0.00000 0.00000 -2.26168 D50 -0.24570 0.00000 0.00000 0.00001 0.00001 -0.24569 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -1.80118 0.00000 0.00000 0.00000 0.00000 -1.80118 D53 1.78921 0.00000 0.00000 -0.00001 -0.00001 1.78920 D54 -1.78919 0.00000 0.00000 -0.00001 -0.00001 -1.78920 D55 -1.34973 0.00000 0.00000 -0.00001 -0.00001 -1.34975 D56 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 1.80118 0.00000 0.00000 0.00000 0.00000 1.80118 D59 2.24063 0.00000 0.00000 0.00000 0.00000 2.24063 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.69281 0.00000 0.00000 0.00000 0.00000 -2.69281 D62 -1.97318 0.00000 0.00000 -0.00001 -0.00001 -1.97319 D63 1.59656 0.00000 0.00000 0.00000 0.00000 1.59656 D64 -0.11544 0.00000 0.00000 0.00000 0.00000 -0.11545 D65 1.97320 0.00000 0.00000 -0.00001 -0.00001 1.97319 D66 -1.59655 0.00000 0.00000 -0.00001 -0.00001 -1.59656 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.907341D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2723 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5399 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4072 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4249 -DE/DX = 0.0 ! ! R9 R(6,7) 1.383 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 -DE/DX = 0.0 ! ! R13 R(7,11) 2.2723 -DE/DX = 0.0 ! ! R14 R(7,14) 2.5399 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0842 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6603 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0261 -DE/DX = 0.0 ! ! A3 A(2,1,12) 102.2732 -DE/DX = 0.0 ! ! A4 A(2,1,15) 94.0657 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.486 -DE/DX = 0.0 ! ! A6 A(3,1,12) 84.6596 -DE/DX = 0.0 ! ! A7 A(3,1,15) 109.225 -DE/DX = 0.0 ! ! A8 A(4,1,12) 104.4754 -DE/DX = 0.0 ! ! A9 A(4,1,15) 88.6127 -DE/DX = 0.0 ! ! A10 A(1,2,5) 118.6683 -DE/DX = 0.0 ! ! A11 A(1,2,6) 122.0321 -DE/DX = 0.0 ! ! A12 A(5,2,6) 117.9105 -DE/DX = 0.0 ! ! A13 A(1,3,12) 68.9101 -DE/DX = 0.0 ! ! A14 A(2,6,7) 122.0323 -DE/DX = 0.0 ! ! A15 A(2,6,8) 117.9106 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.6681 -DE/DX = 0.0 ! ! A17 A(6,7,9) 120.0263 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.6606 -DE/DX = 0.0 ! ! A19 A(6,7,11) 102.2728 -DE/DX = 0.0 ! ! A20 A(6,7,14) 94.0658 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.4861 -DE/DX = 0.0 ! ! A22 A(9,7,11) 104.4752 -DE/DX = 0.0 ! ! A23 A(9,7,14) 88.6125 -DE/DX = 0.0 ! ! A24 A(10,7,11) 84.6588 -DE/DX = 0.0 ! ! A25 A(10,7,14) 109.2239 -DE/DX = 0.0 ! ! A26 A(7,11,12) 109.1163 -DE/DX = 0.0 ! ! A27 A(7,11,13) 90.7817 -DE/DX = 0.0 ! ! A28 A(7,11,14) 91.303 -DE/DX = 0.0 ! ! A29 A(12,11,13) 119.9864 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.0525 -DE/DX = 0.0 ! ! A31 A(13,11,14) 115.1618 -DE/DX = 0.0 ! ! A32 A(1,12,11) 109.1174 -DE/DX = 0.0 ! ! A33 A(1,12,15) 91.3034 -DE/DX = 0.0 ! ! A34 A(1,12,16) 90.7811 -DE/DX = 0.0 ! ! A35 A(3,12,11) 98.9087 -DE/DX = 0.0 ! ! A36 A(3,12,15) 116.9597 -DE/DX = 0.0 ! ! A37 A(3,12,16) 74.6322 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.0524 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9863 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.1616 -DE/DX = 0.0 ! ! A41 A(7,14,11) 63.435 -DE/DX = 0.0 ! ! A42 A(1,15,12) 63.4344 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 160.5911 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -33.1486 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 6.5459 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 172.8062 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -108.3641 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 57.8963 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -84.2017 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 82.0586 -DE/DX = 0.0 ! ! D9 D(2,1,3,12) 101.115 -DE/DX = 0.0 ! ! D10 D(4,1,3,12) -103.4909 -DE/DX = 0.0 ! ! D11 D(15,1,3,12) -5.9839 -DE/DX = 0.0 ! ! D12 D(2,1,12,11) -49.4677 -DE/DX = 0.0 ! ! D13 D(2,1,12,15) 73.0831 -DE/DX = 0.0 ! ! D14 D(2,1,12,16) -171.7262 -DE/DX = 0.0 ! ! D15 D(3,1,12,11) 70.785 -DE/DX = 0.0 ! ! D16 D(3,1,12,15) -166.6643 -DE/DX = 0.0 ! ! D17 D(3,1,12,16) -51.4735 -DE/DX = 0.0 ! ! D18 D(4,1,12,11) -175.2741 -DE/DX = 0.0 ! ! D19 D(4,1,12,15) -52.7234 -DE/DX = 0.0 ! ! D20 D(4,1,12,16) 62.4674 -DE/DX = 0.0 ! ! D21 D(2,1,15,12) -110.4101 -DE/DX = 0.0 ! ! D22 D(3,1,15,12) 14.0766 -DE/DX = 0.0 ! ! D23 D(4,1,15,12) 129.5844 -DE/DX = 0.0 ! ! D24 D(1,2,6,7) 0.0006 -DE/DX = 0.0 ! ! D25 D(1,2,6,8) -166.3595 -DE/DX = 0.0 ! ! D26 D(5,2,6,7) 166.3603 -DE/DX = 0.0 ! ! D27 D(5,2,6,8) 0.0002 -DE/DX = 0.0 ! ! D28 D(1,3,12,11) -115.4305 -DE/DX = 0.0 ! ! D29 D(1,3,12,15) 14.9937 -DE/DX = 0.0 ! ! D30 D(1,3,12,16) 125.7813 -DE/DX = 0.0 ! ! D31 D(2,6,7,9) -172.8061 -DE/DX = 0.0 ! ! D32 D(2,6,7,10) 33.1473 -DE/DX = 0.0 ! ! D33 D(2,6,7,11) -57.8965 -DE/DX = 0.0 ! ! D34 D(2,6,7,14) -82.0587 -DE/DX = 0.0 ! ! D35 D(8,6,7,9) -6.5453 -DE/DX = 0.0 ! ! D36 D(8,6,7,10) -160.5918 -DE/DX = 0.0 ! ! D37 D(8,6,7,11) 108.3644 -DE/DX = 0.0 ! ! D38 D(8,6,7,14) 84.2021 -DE/DX = 0.0 ! ! D39 D(6,7,11,12) 49.4666 -DE/DX = 0.0 ! ! D40 D(6,7,11,13) 171.7252 -DE/DX = 0.0 ! ! D41 D(6,7,11,14) -73.0839 -DE/DX = 0.0 ! ! D42 D(9,7,11,12) 175.273 -DE/DX = 0.0 ! ! D43 D(9,7,11,13) -62.4684 -DE/DX = 0.0 ! ! D44 D(9,7,11,14) 52.7226 -DE/DX = 0.0 ! ! D45 D(10,7,11,12) -70.7862 -DE/DX = 0.0 ! ! D46 D(10,7,11,13) 51.4724 -DE/DX = 0.0 ! ! D47 D(10,7,11,14) 166.6634 -DE/DX = 0.0 ! ! D48 D(6,7,14,11) 110.4092 -DE/DX = 0.0 ! ! D49 D(9,7,14,11) -129.5851 -DE/DX = 0.0 ! ! D50 D(10,7,14,11) -14.0775 -DE/DX = 0.0 ! ! D51 D(7,11,12,1) 0.0006 -DE/DX = 0.0 ! ! D52 D(7,11,12,15) -103.1998 -DE/DX = 0.0 ! ! D53 D(7,11,12,16) 102.5141 -DE/DX = 0.0 ! ! D54 D(13,11,12,1) -102.5129 -DE/DX = 0.0 ! ! D55 D(13,11,12,3) -77.3341 -DE/DX = 0.0 ! ! D56 D(13,11,12,15) 154.2866 -DE/DX = 0.0 ! ! D57 D(13,11,12,16) 0.0005 -DE/DX = 0.0 ! ! D58 D(14,11,12,1) 103.2 -DE/DX = 0.0 ! ! D59 D(14,11,12,3) 128.3787 -DE/DX = 0.0 ! ! D60 D(14,11,12,15) -0.0005 -DE/DX = 0.0 ! ! D61 D(14,11,12,16) -154.2866 -DE/DX = 0.0 ! ! D62 D(12,11,14,7) -113.0546 -DE/DX = 0.0 ! ! D63 D(13,11,14,7) 91.4762 -DE/DX = 0.0 ! ! D64 D(3,12,15,1) -6.6143 -DE/DX = 0.0 ! ! D65 D(11,12,15,1) 113.0561 -DE/DX = 0.0 ! ! D66 D(16,12,15,1) -91.4757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\06-Feb-2014 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\Title Card Required\\0,1\C,-0.4065554988,-0.4027456981,1.388268968 4\C,-0.3925810215,0.7481665367,0.6214344872\H,-0.8840405032,-1.3047343 035,1.0228267212\H,-0.3390332292,-0.3357130567,2.4714055607\H,-0.20506 2381,1.7015426276,1.1134031765\C,-0.3279141761,0.7080725,-0.7836967408 \C,-0.2744806703,-0.4846383355,-1.4818448285\H,-0.0935381147,1.6323972 361,-1.3098281483\H,-0.1076612766,-0.4791718805,-2.5562651263\H,-0.785 8403346,-1.365621244,-1.1110328217\C,1.5873572647,-1.4640837884,-0.622 9433085\C,1.5236600266,-1.424576843,0.7610000545\H,1.3634555735,-2.386 8171662,-1.1506215586\H,2.2281489182,-0.7715015522,-1.1569733765\H,2.1 145518741,-0.7010454397,1.3112916021\H,1.2498633089,-2.3163616626,1.31 75688086\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438966\RMSD=4.25 6e-09\RMSF=6.793e-07\ZeroPoint=0.1405733\Thermal=0.1469907\Dipole=0.10 30703,-0.1156423,0.0080487\DipoleDeriv=0.0388868,-0.039493,-0.0636897, -0.02122,0.0744036,0.0091416,0.0341928,0.0104775,0.0877886,-0.2102072, 0.0924928,0.2087985,0.1267494,0.0281588,0.0804881,-0.0436708,0.1041409 ,0.0002441,0.0281433,-0.0417939,0.0099558,-0.0674517,-0.0360712,-0.030 189,-0.0277389,-0.0620983,-0.0054579,0.0713049,-0.0012838,0.0533512,-0 .0154142,0.055327,-0.0259675,0.0049309,0.0013545,-0.1204495,0.1084932, -0.0653635,-0.041199,-0.0133799,-0.1010341,-0.0708325,-0.0022651,-0.07 09942,0.0077818,-0.1927182,0.0891613,-0.2322632,0.1354096,0.0181328,-0 .0699053,0.0179089,-0.0972646,-0.0072034,0.0364421,-0.0348502,0.061017 2,-0.022374,0.0731757,-0.0102438,-0.0377438,-0.0129884,0.0914456,0.103 4308,-0.069163,0.0542409,-0.0196851,-0.0928231,0.0751831,0.0124121,0.0 706761,0.0046314,0.0749664,-0.0032093,-0.0351442,-0.0170106,0.0561036, 0.0142618,0.01407,-0.0117741,-0.124886,0.0259309,-0.0477985,-0.0042564 ,-0.0682336,-0.0310111,0.0254556,0.0347523,0.0594845,-0.008301,-0.0982 179,0.1311459,-0.0134397,0.0823134,0.0396056,-0.0590765,-0.0719057,0.0 656058,0.0336,-0.1043379,0.1368112,-0.0069505,0.0801506,0.0397844,0.06 64106,0.0545321,-0.0534239,0.0395515,0.0522412,-0.023126,0.0358962,-0. 0400138,-0.0491195,-0.0819871,0.0247907,-0.0661534,0.009891,-0.0006399 ,-0.0451324,0.0475238,-0.0454413,-0.0158515,0.0326151,0.0608858,0.0034 367,0.0011732,0.0090519,-0.0472857,-0.0442524,-0.0456762,-0.018099,-0. 0359931,-0.0576526,-0.0068737,-0.0062756,0.0572296,-0.031112,-0.029588 4,-0.0487226,-0.0406822,0.0806388,-0.0174988,0.0663947,-0.003534\Polar =55.5385915,-12.1873302,71.1016412,-0.8123378,-0.2855404,80.7175112\PG =C01 [X(C6H10)]\NImag=1\\0.14927366,0.18463754,0.62153579,0.07249527,- 0.06565059,0.67627024,-0.05229575,-0.01930277,-0.00476668,0.14923571,- 0.04100790,-0.30526113,0.14881827,0.06465684,0.71194069,0.02727016,0.0 9530454,-0.19400687,0.01131138,-0.00572398,0.66927953,-0.08021241,-0.1 2932914,-0.04706062,0.00308479,0.00878634,-0.00871120,0.08921232,-0.11 459412,-0.24632264,-0.08171317,-0.01046647,-0.02302529,-0.00768405,0.1 1714302,0.26949013,-0.04946777,-0.07891748,-0.09281469,0.00840270,0.01 170239,0.01428817,0.04990887,0.08932997,0.09232052,-0.03467680,-0.0100 4235,-0.01766031,0.00144787,-0.00065920,-0.00193269,0.00106195,0.00020 206,-0.01339580,0.03035678,-0.00783210,-0.05696474,-0.02360187,0.00067 757,0.00625729,0.02970107,-0.00036920,0.00031059,-0.02471713,0.0082020 0,0.05403292,-0.02346249,-0.01796552,-0.33822112,-0.00080582,-0.004785 80,-0.01291292,0.00010970,0.00058767,-0.00715381,0.02376766,0.01879015 ,0.35745069,0.00512869,-0.00366224,0.00045840,-0.04374160,-0.04441978, -0.02887920,0.00642419,-0.00261825,-0.00118706,-0.00481841,0.00140647, 0.00079433,0.03408140,-0.00765018,-0.02058615,-0.01308104,-0.04188558, -0.26667964,-0.10717986,0.00042066,-0.00261669,0.00292812,0.00073478,0 .00110021,0.00020821,0.04858739,0.28458069,0.00555205,0.01748550,0.010 22532,-0.02461225,-0.10662821,-0.11397127,-0.00066721,0.00361148,-0.00 124932,0.00042356,-0.00040047,0.00104770,0.02420805,0.11541603,0.12061 351,0.00385621,0.00465713,0.00193269,-0.06019546,-0.01387808,0.0255195 2,-0.00292352,0.00226159,0.00023701,0.00704868,-0.00133484,-0.00084313 ,0.00178279,-0.00027824,-0.00542584,0.15602159,-0.01147671,0.02937586, 0.02156965,-0.01796422,-0.12183591,0.02988267,0.00396763,-0.00119847,- 0.00179172,0.00139083,-0.00468038,0.00314067,0.00057945,0.00164741,-0. 03054664,0.06187619,0.71278508,-0.02856632,0.06234474,-0.03866427,-0.0 0148798,-0.04216656,-0.31068065,0.00626504,-0.00455509,-0.00282059,0.0 0159072,0.00154353,0.00031747,0.00506089,0.00117094,-0.01169674,-0.062 23602,0.00894237,0.66165226,-0.01955573,0.02404427,-0.00143186,0.00106 711,-0.00753439,0.03254695,0.00452468,-0.00142212,0.00081532,-0.000829 98,0.00041874,0.00032142,0.00684718,-0.00154460,0.00075376,-0.05153320 ,-0.02861655,-0.01277638,0.16789507,0.02332081,-0.03685350,0.00991988, 0.01051095,0.02437438,-0.06517218,-0.00532098,0.00251030,0.00340456,-0 .00113764,-0.00118021,0.00013604,-0.00214321,0.00188288,0.00208269,-0. 01012707,-0.31893093,-0.08956806,0.17194876,0.63011794,-0.00133780,-0. 00587395,-0.00426619,0.00107317,-0.02596980,-0.03087394,-0.00070925,-0 .00003458,-0.00076489,0.00123960,-0.00095424,0.00020574,-0.00018026,0. 00003197,-0.00558613,0.01811293,-0.14493099,-0.18110334,-0.12921061,0. 08425376,0.64907187,0.00678580,-0.00187754,0.00142998,0.00162964,-0.00 244093,-0.00370239,-0.00075040,0.00032640,-0.00042466,0.00040288,-0.00 016375,0.00000956,-0.00332841,0.00104549,0.00001451,-0.04949992,-0.052 50047,0.03816559,0.00569216,-0.00215573,-0.00071979,0.03954584,-0.0015 2384,0.00172888,-0.00059097,0.00021391,0.00327384,-0.00202631,0.000183 98,-0.00000782,-0.00018991,-0.00004657,0.00004876,-0.00011522,0.001012 44,0.00089917,0.00025890,-0.05027480,-0.25425466,0.11109925,-0.0092149 7,-0.02076697,0.01405866,0.05769960,0.27118120,0.00046890,-0.00268556, -0.00537065,0.00673307,0.02960851,-0.01317003,0.00018559,0.00000658,0. 00012286,-0.00041932,0.00152631,-0.00080030,-0.00048300,-0.00015140,0. 00111103,0.03376275,0.11032873,-0.12063791,-0.00549822,-0.01599959,0.0 0984251,-0.03533799,-0.11926140,0.12854862,-0.00068069,-0.00119487,-0. 00125254,0.00706153,0.00158422,-0.00106548,-0.00035143,0.00052836,-0.0 0012221,0.00046644,-0.00016559,-0.00002239,0.00035510,-0.00002796,0.00 052421,0.00108280,-0.00090140,0.00320080,-0.04104817,-0.00910447,0.045 70653,-0.00465217,0.00071071,-0.00099003,0.03750759,0.00030460,-0.0011 3134,0.00105967,-0.00113352,-0.00493015,-0.00135854,0.00050860,0.00037 870,-0.00012621,-0.00017160,0.00049922,0.00007361,-0.00001822,-0.00003 463,-0.00157719,0.00352850,0.00478025,-0.03050898,-0.00709427,-0.05555 457,0.00691445,0.00130150,0.00111633,0.00051726,0.00688593,0.05291604, -0.00042156,-0.00017121,0.00000758,0.00152364,-0.00270521,0.00055452,- 0.00018735,0.00004165,0.00027082,0.00008229,-0.00012219,-0.00007794,0. 00009842,0.00006928,-0.00066912,0.00190990,0.00371231,-0.01107074,0.05 138794,0.00108404,-0.33325986,-0.00139685,-0.00014950,0.00086529,-0.05 378598,-0.00086606,0.35141639,0.00447309,-0.00491515,0.00147532,-0.002 31382,0.00343005,-0.00641279,0.00068662,-0.00014569,-0.00033112,-0.000 37179,0.00050331,0.00009942,-0.00076359,0.00015227,-0.00027646,0.00314 732,0.01017676,0.00713487,-0.08981405,-0.13350649,0.05527086,0.0061860 3,0.00073978,0.00130277,-0.00022760,-0.00260044,0.00067686,0.09901313, -0.00144157,0.00229067,-0.00027132,0.00182335,-0.00082787,0.00461224,- 0.00004653,0.00046010,-0.00086775,0.00053465,0.00038590,0.00000144,0.0 0034661,0.00000439,0.00003168,-0.01171588,-0.02313671,0.00880024,-0.11 897753,-0.23732566,0.07947367,-0.00218899,-0.00298914,-0.00372755,0.00 105844,0.00165883,-0.00099718,0.12227028,0.25936626,-0.00025961,-0.004 04972,-0.00049355,-0.00029027,0.00200125,-0.00380093,0.00056671,0.0007 2916,-0.00180587,0.00003284,0.00016694,0.00028397,0.00032419,0.0002126 7,0.00012386,-0.00880505,-0.00869294,0.01433726,0.05684317,0.07533149, -0.09221222,0.00199291,-0.00276960,-0.00063855,0.01406137,0.02411304,- 0.00721243,-0.05660610,-0.08811631,0.09264470,0.01443238,-0.02069689,0 .00687798,0.00349378,0.01348000,-0.02806190,-0.00415566,0.00134629,0.0 0161608,-0.00150830,0.00004545,-0.00006970,-0.00105459,0.00025460,-0.0 0035471,-0.00939132,0.02694912,0.03116629,0.02540361,-0.04204976,0.014 04516,-0.00180751,0.00014860,0.00019962,0.00115368,-0.00136456,0.00081 419,-0.01718757,0.00600196,-0.00617445,0.23626089,-0.00860701,0.008345 33,-0.00245335,0.00282278,-0.00851630,0.01457628,0.00164849,0.00016856 ,-0.00020248,0.00068293,0.00000789,0.00017539,0.00050842,0.00000544,0. 00028094,0.00909761,-0.02018155,-0.01957764,-0.02508279,0.01346019,-0. 00791829,0.00080627,-0.00038518,-0.00008552,0.00048121,0.00035811,0.00 010444,0.00218177,-0.00072182,0.00137964,0.22602076,0.52978561,0.04128 904,-0.04739320,-0.00018479,0.00440650,0.02380578,-0.04754431,-0.00841 031,0.00221688,0.00138391,-0.00084682,-0.00049206,-0.00027275,-0.00273 158,0.00081419,-0.00042663,-0.00457378,0.03476320,0.04428376,0.0503019 2,-0.05254373,-0.00432485,-0.00274078,0.00039710,0.00016200,-0.0066086 3,0.00112579,-0.00054409,-0.01027842,0.00259144,-0.00328860,-0.1389469 6,0.07364122,0.65294337,0.03084575,-0.04727898,-0.00809565,-0.00641208 ,0.02790546,-0.03744355,-0.01855236,0.00652225,0.00439887,0.00060777,- 0.00129440,-0.00063538,-0.00202061,0.00016558,-0.00041070,0.00095387,0 .01740702,0.03155087,0.01862253,-0.02523799,-0.00370198,-0.00132917,0. 00034663,0.00025141,-0.00157974,0.00000129,-0.00005134,-0.00472170,0.0 0143039,-0.00226367,-0.07897098,-0.01659855,-0.02620773,0.21559060,-0. 02837877,0.01665328,0.00409497,0.00720423,-0.02074621,0.02396669,0.002 84653,-0.00093198,-0.00124140,0.00086933,0.00028384,-0.00007413,0.0009 4247,-0.00039823,0.00020443,0.00411707,-0.01077749,-0.01628950,-0.0110 5244,0.01106668,0.00078149,0.00068531,-0.00005575,-0.00023918,0.000740 59,0.00002700,-0.00012476,0.00207946,0.00006678,0.00046650,-0.01628659 ,-0.09998232,0.01299844,0.23787108,0.52303648,-0.04537729,0.04707057,- 0.01295778,-0.00060225,-0.02860138,0.04186787,0.00871663,-0.00210809,- 0.00171439,0.00667345,-0.00128020,0.00007595,0.00248881,-0.00034419,0. 00038812,-0.00023540,-0.02441580,-0.04274380,-0.03886139,0.04451152,-0 .00709467,0.00261137,-0.00079970,-0.00009096,0.00068641,0.00047936,-0. 00022036,0.00773541,-0.00199672,0.00205141,0.05485926,-0.03050154,-0.3 7913290,0.08498735,-0.04419037,0.68036082,-0.00378036,0.00472164,-0.00 020340,-0.00123206,-0.00188614,0.00530355,0.00050256,-0.00021174,-0.00 001433,-0.00005392,-0.00000677,0.00006699,0.00032951,-0.00009958,0.000 02359,-0.00062256,-0.00295656,-0.00443290,-0.00762551,0.01263208,0.000 85967,0.00049848,-0.00000396,-0.00010240,0.00040886,-0.00016553,-0.000 17284,0.00048736,0.00108693,0.00046706,-0.04284813,-0.06399435,-0.0114 5776,0.00582965,-0.00015415,-0.00684612,0.04884840,0.00094424,-0.00127 646,0.00056211,0.00063434,0.00036869,-0.00171451,-0.00007133,-0.000009 66,-0.00008630,-0.00004338,0.00002021,0.00000731,-0.00012999,0.0000623 0,0.00005930,0.00041110,0.00142200,0.00119513,0.00184989,-0.00521639,0 .00012940,-0.00002071,0.00012403,0.00009263,0.00009656,-0.00027068,0.0 0032021,-0.00005515,0.00067222,-0.00064559,-0.06670383,-0.25950078,-0. 12459898,-0.00126346,0.00346901,0.00478072,0.06553365,0.27021582,-0.00 101677,0.00073257,-0.00081333,-0.00049318,-0.00004273,0.00112817,0.000 20597,-0.00005627,-0.00001479,0.00020985,-0.00002768,0.00006705,0.0000 9516,-0.00001153,-0.00002936,0.00012110,-0.00062194,-0.00107439,-0.002 03358,0.00281874,0.00092677,0.00012341,0.00000536,0.00003222,0.0000999 4,0.00008990,-0.00011353,0.00032072,0.00026178,0.00019330,-0.01929761, -0.11708977,-0.11582825,-0.00873071,-0.02840971,-0.01420908,0.02741436 ,0.12843774,0.12484920,-0.00268516,0.00369595,-0.00013330,-0.00005318, -0.00175244,0.00448945,0.00080050,-0.00025962,-0.00013257,0.00000500,0 .00014434,0.00005723,0.00017000,-0.00004153,0.00004482,0.00069539,-0.0 0371226,-0.00484855,-0.01305931,0.00384872,0.00017297,0.00011095,0.000 15856,-0.00006477,0.00049986,-0.00010765,-0.00033563,0.00011293,0.0002 7675,-0.00018603,-0.13400367,-0.12803617,0.09949457,0.00507278,-0.0022 4799,-0.00677986,-0.00193233,-0.00189655,0.00185391,0.14204370,0.00235 753,-0.00276630,-0.00056998,-0.00020159,0.00131100,-0.00260047,-0.0004 5949,0.00014314,0.00003647,0.00009722,-0.00007522,-0.00006966,-0.00010 995,0.00001489,-0.00008461,0.00160051,0.00304607,0.00324879,0.00891509 ,-0.00348519,-0.00043020,-0.00026766,0.00000534,0.00007501,-0.00071409 ,0.00023518,-0.00026952,0.00022872,-0.00003868,-0.00011695,-0.12588605 ,-0.17123239,0.08200722,-0.00031526,0.00513388,0.00233018,-0.01436850, -0.01286922,0.01362772,0.12878581,0.17857855,-0.00076788,0.00095338,-0 .00067352,-0.00006678,-0.00036347,0.00094694,-0.00000959,0.00002793,-0 .00002859,0.00022428,-0.00001139,0.00004800,0.00007553,-0.00007218,-0. 00001263,0.00019537,-0.00136725,-0.00105101,-0.00427817,0.00049294,0.0 0074898,0.00008016,0.00002066,0.00008693,0.00001428,0.00000489,-0.0000 0196,-0.00006905,0.00022896,-0.00014719,0.08918616,0.08432401,-0.11966 984,0.01823130,0.02277213,-0.01427941,-0.01044765,-0.00905479,0.008373 77,-0.09311033,-0.09688322,0.12904083,-0.01328551,0.00381355,-0.001685 93,0.00025043,-0.00352638,0.00516994,0.00008871,0.00030767,0.00019084, 0.00046408,-0.00008560,0.00038481,0.00011188,0.00016307,0.00005765,0.0 0035365,-0.00203117,-0.00442846,-0.00273459,0.00375841,-0.00027032,0.0 0017902,-0.00004986,-0.00002413,0.00003169,0.00013884,-0.00006659,0.00 077863,-0.00024543,0.00022126,0.00595562,0.00034148,0.00863345,-0.1172 6340,-0.12536565,-0.09247370,0.00531016,-0.00170467,0.00214230,-0.0031 1112,0.00280223,-0.00116640,0.12554305,0.00901935,-0.00344107,0.001503 99,0.00189213,0.00292116,-0.00330250,0.00022152,-0.00004405,0.00013248 ,-0.00073359,0.00024735,0.00018956,-0.00026394,-0.00000012,-0.00009454 ,-0.00043544,0.00147240,0.00252938,0.00232410,-0.00276530,0.00090697,- 0.00012077,0.00002329,0.00007165,0.00007713,-0.00006962,0.00008365,-0. 00045033,0.00013707,-0.00008734,-0.00103710,0.00363588,-0.00344389,-0. 12285399,-0.18120924,-0.09043501,-0.00252820,0.00241422,-0.00047984,0. 00282301,-0.00035078,0.00049872,0.12459065,0.19013037,0.00247205,0.000 10830,0.00093044,-0.00018029,0.00081963,-0.00048092,0.00007770,-0.0002 0730,-0.00011768,0.00007071,-0.00002712,0.00002167,-0.00006293,-0.0000 0093,0.00009145,0.00003800,0.00014756,0.00037864,0.00044323,-0.0004886 2,-0.00062494,-0.00005086,0.00006563,-0.00003007,-0.00023053,0.0000304 0,0.00001570,0.00010985,-0.00006017,-0.00000068,-0.01639379,-0.0239112 7,-0.01366444,-0.08229798,-0.09296671,-0.12643346,-0.00079900,0.000983 53,-0.00517253,0.00055658,-0.00011877,0.00175024,0.08606125,0.10554385 ,0.13399064,-0.00762318,0.01272986,-0.00237934,-0.00102692,-0.00273767 ,0.00459828,0.00055947,0.00108035,-0.00049419,0.00039776,-0.00014563,0 .00022780,0.00049646,0.00000383,0.00014496,-0.00077631,-0.00218766,-0. 00535846,-0.00385180,0.00476359,-0.00035087,0.00033677,-0.00010021,0.0 0001575,-0.00002775,-0.00001345,-0.00007510,0.00051498,-0.00021342,0.0 0007569,0.00422777,-0.00227283,0.00867729,-0.04667292,-0.07387047,0.02 241733,-0.00412009,0.00241929,-0.00101489,0.00533367,-0.00246453,0.001 90876,-0.00267229,-0.01252453,0.01018603,0.05490437,0.00192812,-0.0053 2647,0.00040374,0.00051805,0.00137545,-0.00128108,-0.00013012,0.000695 10,0.00060640,0.00012055,-0.00029364,-0.00029970,-0.00001767,0.0001181 0,-0.00009930,0.00049466,0.00046704,0.00179146,0.00103880,-0.00133364, -0.00043833,-0.00012801,0.00005868,-0.00007648,-0.00005477,0.00002134, -0.00000996,-0.00008916,-0.00000233,0.00007776,-0.00022200,0.00475331, -0.00588940,-0.07680707,-0.24563575,0.12550066,0.00240121,0.00037469,0 .00076567,-0.00167895,0.00234973,-0.00157132,-0.00290714,-0.01310156,0 .01008198,0.07553349,0.25547995,0.00113003,-0.00129236,0.00103318,-0.0 0014496,0.00023131,-0.00062338,-0.00028067,-0.00019275,0.00009834,-0.0 0006004,-0.00009367,-0.00007942,-0.00007976,-0.00001027,0.00004020,0.0 0028996,-0.00011989,0.00057405,0.00067651,-0.00026348,-0.00068486,-0.0 0005417,-0.00000296,-0.00003298,-0.00021573,0.00002862,0.00003973,-0.0 0015215,0.00003555,-0.00003449,0.01053439,0.02725795,-0.01389158,0.030 41890,0.11825112,-0.12586735,0.00034117,-0.00046791,0.00168476,-0.0010 7848,-0.00018202,-0.00513157,-0.00274596,-0.01361714,0.00934594,-0.038 57904,-0.12956211,0.13352940\\0.00000043,0.00000016,0.00000045,0.00000 046,0.00000074,0.00000128,-0.00000073,0.00000001,-0.00000023,0.0000001 1,0.00000011,-0.00000007,0.00000097,0.00000033,-0.00000006,0.00000122, 0.00000030,-0.00000103,-0.00000106,0.00000069,0.00000023,0.00000119,0. 00000025,0.00000002,0.00000028,-0.00000010,-0.00000003,-0.00000034,0.0 0000043,-0.00000010,-0.00000028,-0.00000127,0.00000139,-0.00000090,-0. 00000052,-0.00000197,-0.00000071,-0.00000035,0.00000009,0.00000038,-0. 00000023,-0.00000055,0.00000013,-0.00000040,0.00000048,-0.00000117,-0. 00000015,0.00000009\\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 4 minutes 55.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 14:17:47 2014.