Entering Link 1 = C:\G09W\l1.exe PID= 1068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\1-5-HEXA DIENE_ANTI_DUAL4.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.36535 2.41021 -5.48259 C -1.70115 1.6349 -4.65197 C -2.24417 1.10489 -3.34774 C -1.46544 1.68238 -2.13485 C -2.00847 1.15236 -0.83061 C -1.34426 0.37705 0. H -1.9271 2.77217 -6.39312 H -0.68765 1.35214 -4.88142 H -3.02196 1.43512 -0.60117 H -0.33178 0.07399 -0.19465 H -1.78251 0.01509 0.91054 H -3.37784 2.71328 -5.28794 H -2.16051 0.02282 -3.32365 H -3.29515 1.35685 -3.25449 H -0.41446 1.43041 -2.2281 H -1.5491 2.76444 -2.15894 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.63287 4.35122 -3.25549 C -1.1759 3.82121 -1.95126 C -0.5117 3.0459 -1.12064 C -1.53279 5.07906 -6.60323 C -0.86858 4.30375 -5.77262 C -1.41161 3.77373 -4.46838 H -0.71653 5.43329 -3.27958 H -2.1894 4.10397 -1.72181 H 0.14491 4.02099 -6.00206 H -2.46258 4.0257 -4.37514 H -1.32795 2.69167 -4.44429 H 0.4181 4.09926 -3.34874 H -0.94994 2.68394 -0.21011 H 0.50079 2.74283 -1.31529 H -2.54527 5.38212 -6.40858 H -1.09454 5.44102 -7.51377 Iteration 1 RMS(Cart)= 0.13726062 RMS(Int)= 1.08286209 Iteration 2 RMS(Cart)= 0.12711036 RMS(Int)= 1.03758518 Iteration 3 RMS(Cart)= 0.10534860 RMS(Int)= 1.00074842 Iteration 4 RMS(Cart)= 0.08643760 RMS(Int)= 0.97284186 Iteration 5 RMS(Cart)= 0.06928022 RMS(Int)= 0.95157227 Iteration 6 RMS(Cart)= 0.06218979 RMS(Int)= 0.93521892 Iteration 7 RMS(Cart)= 0.05837844 RMS(Int)= 0.92234655 Iteration 8 RMS(Cart)= 0.05365840 RMS(Int)= 0.91220989 Iteration 9 RMS(Cart)= 0.04995802 RMS(Int)= 0.90452458 Iteration 10 RMS(Cart)= 0.05030822 RMS(Int)= 0.88958283 Iteration 11 RMS(Cart)= 0.04449872 RMS(Int)= 0.88093683 Iteration 12 RMS(Cart)= 0.04266892 RMS(Int)= 0.87582833 Iteration 13 RMS(Cart)= 0.04098647 RMS(Int)= 0.87319602 Iteration 14 RMS(Cart)= 0.03926728 RMS(Int)= 0.87241597 Iteration 15 RMS(Cart)= 0.03742059 RMS(Int)= 0.87299593 Iteration 16 RMS(Cart)= 0.02385669 RMS(Int)= 0.87376176 Iteration 17 RMS(Cart)= 0.02452381 RMS(Int)= 0.87457967 Iteration 18 RMS(Cart)= 0.00760800 RMS(Int)= 0.87513851 Iteration 19 RMS(Cart)= 0.00254363 RMS(Int)= 0.87530371 Iteration 20 RMS(Cart)= 0.00133527 RMS(Int)= 0.87534870 Iteration 21 RMS(Cart)= 0.00072455 RMS(Int)= 0.87535007 Iteration 22 RMS(Cart)= 0.00040354 RMS(Int)= 0.87533697 Iteration 23 RMS(Cart)= 0.00023547 RMS(Int)= 0.87532036 Iteration 24 RMS(Cart)= 0.00014741 RMS(Int)= 0.87530426 Iteration 25 RMS(Cart)= 0.00009999 RMS(Int)= 0.87528997 Iteration 26 RMS(Cart)= 0.00007255 RMS(Int)= 0.87527776 Iteration 27 RMS(Cart)= 0.00005495 RMS(Int)= 0.87526752 Iteration 28 RMS(Cart)= 0.00004257 RMS(Int)= 0.87525902 Iteration 29 RMS(Cart)= 0.00003332 RMS(Int)= 0.87525202 Iteration 30 RMS(Cart)= 0.00002621 RMS(Int)= 0.87524628 Iteration 31 RMS(Cart)= 0.00002065 RMS(Int)= 0.87524160 Iteration 32 RMS(Cart)= 0.00001628 RMS(Int)= 0.87523779 Iteration 33 RMS(Cart)= 0.00001284 RMS(Int)= 0.87523470 Iteration 34 RMS(Cart)= 0.00001013 RMS(Int)= 0.87523221 Iteration 35 RMS(Cart)= 0.00000799 RMS(Int)= 0.87523020 Iteration 36 RMS(Cart)= 0.00000631 RMS(Int)= 0.87522858 Iteration 37 RMS(Cart)= 0.00000498 RMS(Int)= 0.87522728 Iteration 38 RMS(Cart)= 0.00000393 RMS(Int)= 0.87522624 Iteration 39 RMS(Cart)= 0.00000310 RMS(Int)= 0.87522541 Iteration 40 RMS(Cart)= 0.00000245 RMS(Int)= 0.87522474 Iteration 41 RMS(Cart)= 0.00000194 RMS(Int)= 0.87522422 Iteration 42 RMS(Cart)= 0.00000153 RMS(Int)= 0.87522379 Iteration 43 RMS(Cart)= 0.00000121 RMS(Int)= 0.87522346 Iteration 44 RMS(Cart)= 0.00000096 RMS(Int)= 0.87522319 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.87522298 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.87522281 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.87522268 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.87522257 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.87522248 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.87522242 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.87522237 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.87522232 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.87522229 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6250 0.1822 0.1378 0.7567 2 11.2173 7.1201 -4.1415 -4.0972 0.9893 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6301 -0.1822 -0.2213 1.2151 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0911 4.1415 4.1569 1.0037 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6366 -0.1822 -0.2148 1.1795 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6238 0.1822 0.1367 0.7506 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 1.0122 0.7154 0.4997 0.6984 18 2.1270 1.9293 -0.1038 -0.1977 1.9044 19 2.1262 2.2103 -0.1035 0.0841 -0.8122 20 2.5477 2.2925 -0.3284 -0.2552 0.7773 21 1.6623 1.6872 0.1237 0.0249 0.2015 22 2.0300 2.0926 -0.0750 0.0626 -0.8346 23 2.1783 2.1851 0.0000 0.0068 24 2.0888 2.0431 -0.0364 -0.0457 1.2541 25 2.0160 2.0313 0.0364 0.0154 0.4218 26 1.9434 1.0364 -0.7154 -0.9070 1.2678 27 1.9194 2.0682 0.1038 0.1489 1.4341 28 1.9192 2.2847 0.1035 0.3655 3.5312 29 1.8910 2.1895 0.3284 0.2985 0.9090 30 1.9096 1.7136 -0.1237 -0.1960 1.5849 31 1.8800 1.9208 0.0750 0.0408 0.5443 32 1.9434 0.9521 -0.7154 -0.9913 1.3856 33 1.9096 1.6992 -0.1237 -0.2104 1.7014 34 1.8910 2.5380 0.3284 0.6470 1.9704 35 1.9192 2.1576 0.1035 0.2384 2.3029 36 1.9194 1.8948 0.1038 -0.0246 -0.2369 37 1.8800 2.0208 0.0750 0.1408 1.8776 38 2.1783 2.0779 0.0000 -0.1004 39 2.0160 2.0999 0.0364 0.0839 2.3041 40 2.0888 2.1042 -0.0364 0.0154 -0.4216 41 0.5126 0.9632 0.7154 0.4506 0.6298 42 1.6623 1.7994 0.1237 0.1371 1.1087 43 2.5477 2.2524 -0.3284 -0.2953 0.8994 44 2.1262 2.3429 -0.1035 0.2167 -2.0938 45 2.1270 1.9339 -0.1038 -0.1931 1.8599 46 2.0300 1.9748 -0.0750 -0.0552 0.7355 47 0.4684 1.0407 0.7665 0.5723 0.7467 48 -2.6543 -1.8598 0.7661 0.7945 1.0370 49 3.1260 -3.0310 -2.6558 -6.1570 2.3183 50 0.0033 0.3517 0.4854 0.3483 0.7176 51 -0.0191 -0.2316 -0.0496 -0.2125 4.2874 52 3.1414 -3.1321 -0.0499 -6.2735 125.6692 53 3.1416 -3.1322 0.0000 -6.2738 54 0.4111 0.7897 0.3027 0.3786 1.2508 55 -2.3575 -1.5684 0.6644 0.7891 1.1876 56 2.3575 1.5790 -0.6644 -0.7785 1.1717 57 -0.3729 -0.7823 -0.3618 -0.4094 1.1315 58 3.1416 -3.1404 0.0000 -6.2820 59 -0.4111 -0.8728 -0.3027 -0.4617 1.5253 60 3.1416 3.0491 -3.1416 -0.0925 0.0294 61 0.3729 0.6909 0.3618 0.3180 0.8790 62 -2.0013 -1.1215 0.7665 0.8798 1.1479 63 2.1856 3.1292 -2.6558 0.9436 -0.3553 64 0.1182 0.1509 -0.0496 0.0328 -0.6607 65 1.1221 1.7805 0.7661 0.6584 0.8594 66 -0.9742 -0.2520 0.4854 0.7221 1.4877 67 -3.0416 3.0529 -0.0499 6.0945 -122.0831 68 3.1416 2.9380 -3.1416 -0.2035 0.0648 69 -1.0165 -1.1391 0.3027 -0.1226 -0.4052 70 1.0287 1.7186 0.6644 0.6899 1.0383 71 -1.0287 -1.5120 -0.6644 -0.4834 0.7275 72 1.0965 0.6940 -0.3618 -0.4025 1.1125 73 -3.1416 -2.7315 3.1416 0.4101 0.1305 74 1.0165 0.6146 -0.3027 -0.4019 1.3279 75 3.1416 2.8206 -3.1416 -0.3210 0.1022 76 -1.0965 -0.6049 0.3618 0.4915 1.3587 77 2.0013 1.1600 -0.7665 -0.8414 1.0977 78 -1.1221 -1.9281 -0.7661 -0.8060 1.0521 79 -0.1182 -0.1223 0.0496 -0.0041 -0.0824 80 3.0416 3.0728 0.0499 0.0313 0.6261 81 -2.1856 -2.5787 2.6558 -0.3931 -0.1480 82 0.9742 0.6164 -0.4854 -0.3577 0.7370 83 -0.4684 -1.2398 -0.7665 -0.7714 1.0064 84 0.0191 0.0347 0.0496 0.0157 0.3160 85 -3.1260 2.8822 2.6558 6.0082 2.2623 86 2.6543 1.8481 -0.7661 -0.8062 1.0523 87 -3.1414 3.1227 0.0499 6.2641 125.4797 88 -0.0033 -0.3130 -0.4854 -0.3097 0.6380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7678 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3918 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7525 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3952 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3885 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.9967 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.5413 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 126.6395 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 131.3491 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 96.6698 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 119.8958 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1968 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.0628 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.3867 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 59.3797 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.5019 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.9039 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 125.4466 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 98.1836 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 110.0538 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.5512 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 97.3582 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 145.4154 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 123.619 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 108.5638 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.7834 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.0546 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.3142 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 120.5593 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.185 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 103.0973 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 129.0514 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 134.2408 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.8059 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.149 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.6275 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -106.5615 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -173.6622 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.1488 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -13.2686 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.4575 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -179.4616 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 45.2472 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.8652 -135.0765 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 90.4698 135.0765 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -44.8214 -21.3673 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -179.9338 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -50.0084 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 174.7004 180.0 -180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 39.588 21.3673 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.2586 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.2881 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.6486 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 102.0137 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -14.4396 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 174.921 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 168.3378 180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -65.2666 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 98.4664 58.9374 135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -86.6329 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 39.7628 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -156.5043 -180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 35.2121 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 161.6078 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -34.6593 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 66.4609 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -110.4727 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.0063 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.0601 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -147.7476 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.3188 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -71.0359 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 1.9895 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 165.1385 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 105.89 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.9154 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.9357 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257812 2.196794 -4.475033 2 6 0 -1.905627 0.860402 -4.335255 3 6 0 -2.612118 -0.082064 -3.593833 4 6 0 -0.997450 2.856090 -1.908258 5 6 0 -1.911311 1.984531 -1.315061 6 6 0 -1.544966 0.661196 -1.109012 7 1 0 -1.610786 2.686548 -5.186900 8 1 0 -0.911875 0.580924 -4.642032 9 1 0 -2.903135 2.323052 -1.067168 10 1 0 -0.644063 0.092789 -1.285240 11 1 0 -2.225031 0.177200 -0.424531 12 1 0 -3.203906 2.644866 -4.210633 13 1 0 -2.246075 -1.097263 -3.568558 14 1 0 -3.576890 -0.024269 -3.112540 15 1 0 0.027395 2.592519 -2.122713 16 1 0 -1.153244 3.844779 -1.503934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389071 0.000000 3 C 2.468855 1.391789 0.000000 4 C 2.934539 3.270760 3.752474 0.000000 5 C 3.185992 3.222618 3.155114 1.395220 0.000000 6 C 3.767799 3.252446 2.804565 2.399193 1.388481 7 H 1.079470 2.036429 3.347498 3.339823 3.946426 8 H 2.109614 1.076924 2.104543 3.557699 3.746694 9 H 3.470725 3.716821 3.500473 2.150163 1.076924 10 H 4.147988 3.388711 3.038653 2.854622 2.277168 11 H 4.526191 3.982781 3.203362 3.299220 2.039095 12 H 1.079708 2.210287 2.857762 3.195934 3.239010 13 H 3.416526 2.129831 1.079470 4.465944 3.832462 14 H 2.920527 2.251843 1.079708 4.049725 3.168653 15 H 3.303359 3.410593 4.035420 1.079708 2.186443 16 H 3.572583 4.181981 4.681462 1.079470 2.017637 6 7 8 9 10 6 C 0.000000 7 H 4.553631 0.000000 8 H 3.590192 2.284515 0.000000 9 H 2.146658 4.332954 4.447447 0.000000 10 H 1.079708 4.783836 3.402653 3.181986 0.000000 11 H 1.079470 5.417959 4.435616 2.340403 1.802056 12 H 4.038203 1.868920 3.114381 3.174178 4.650142 13 H 3.103723 4.164114 2.397655 4.288034 3.032524 14 H 2.934741 3.939171 3.131759 3.185500 3.457485 15 H 2.688850 3.475877 3.357932 3.126467 2.720454 16 H 3.231812 3.887811 4.534166 2.359775 3.792693 11 12 13 14 15 11 H 0.000000 12 H 4.624083 0.000000 13 H 3.392581 3.915767 0.000000 14 H 3.015544 2.910191 1.769276 0.000000 15 H 3.713625 3.847526 4.568766 4.562698 0.000000 16 H 3.970513 3.601558 5.466327 4.840579 1.828921 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 1.444189 -1.229696 0.281157 2 6 0 1.612406 -0.017212 -0.375427 3 6 0 1.373201 1.236086 0.180544 4 6 0 -1.432413 -1.209297 -0.298725 5 6 0 -1.503510 -0.032129 0.446836 6 6 0 -1.403863 1.188021 -0.208285 7 1 0 1.801169 -2.044376 -0.330495 8 1 0 1.730224 -0.051610 -1.445333 9 1 0 -1.584343 -0.072423 1.519965 10 1 0 -1.300572 1.481698 -1.242138 11 1 0 -1.728978 1.994404 0.431483 12 1 0 1.305200 -1.374080 1.342102 13 1 0 1.551400 2.111146 -0.425896 14 1 0 1.150611 1.528320 1.195838 15 1 0 -1.412282 -1.233064 -1.377983 16 1 0 -2.052483 -1.954643 0.175856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4238266 2.5497857 1.8372639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5109999950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.528408542 A.U. after 14 cycles Convg = 0.1740D-08 -V/T = 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17858 -11.17788 -11.17461 -11.17300 -11.17119 Alpha occ. eigenvalues -- -11.16759 -1.06718 -1.05020 -0.91381 -0.89590 Alpha occ. eigenvalues -- -0.75120 -0.74968 -0.64086 -0.63589 -0.60620 Alpha occ. eigenvalues -- -0.59898 -0.52191 -0.51346 -0.50214 -0.49225 Alpha occ. eigenvalues -- -0.44140 -0.34693 -0.22346 Alpha virt. eigenvalues -- 0.05390 0.20073 0.25654 0.28335 0.28720 Alpha virt. eigenvalues -- 0.31178 0.32003 0.32964 0.34740 0.37357 Alpha virt. eigenvalues -- 0.38247 0.39971 0.41977 0.51868 0.52459 Alpha virt. eigenvalues -- 0.58317 0.59222 0.85328 0.87854 0.92071 Alpha virt. eigenvalues -- 0.92751 0.95890 0.99899 1.03182 1.03662 Alpha virt. eigenvalues -- 1.05162 1.08120 1.10579 1.13767 1.14240 Alpha virt. eigenvalues -- 1.18223 1.24904 1.29089 1.30194 1.32468 Alpha virt. eigenvalues -- 1.34491 1.34679 1.38770 1.39306 1.40824 Alpha virt. eigenvalues -- 1.41744 1.45050 1.53022 1.58084 1.62828 Alpha virt. eigenvalues -- 1.69578 1.79800 1.83362 2.02614 2.13099 Alpha virt. eigenvalues -- 2.17290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250541 0.434614 -0.091048 0.068963 -0.006170 -0.005855 2 C 0.434614 5.197159 0.442525 -0.005231 -0.014380 -0.006684 3 C -0.091048 0.442525 5.254483 -0.005498 -0.007374 0.069458 4 C 0.068963 -0.005231 -0.005498 5.296427 0.417094 -0.117411 5 C -0.006170 -0.014380 -0.007374 0.417094 5.219288 0.440935 6 C -0.005855 -0.006684 0.069458 -0.117411 0.440935 5.290420 7 H 0.390354 -0.064987 0.003581 -0.000351 0.000024 0.000010 8 H -0.041591 0.409457 -0.042405 0.000140 0.000073 0.000068 9 H 0.000034 0.000061 0.000149 -0.035710 0.409270 -0.037665 10 H 0.000060 0.000004 -0.001372 -0.001325 -0.026321 0.390344 11 H -0.000023 0.000041 0.000925 0.004757 -0.065938 0.383417 12 H 0.391451 -0.038690 0.000385 -0.000391 -0.000028 0.000026 13 H 0.002667 -0.050246 0.386116 -0.000004 0.000063 0.000123 14 H 0.000064 -0.032218 0.387126 0.000011 -0.000044 -0.000495 15 H -0.000916 0.000093 0.000116 0.395166 -0.043417 -0.000885 16 H -0.000056 0.000015 0.000011 0.382152 -0.068535 0.004877 7 8 9 10 11 12 1 C 0.390354 -0.041591 0.000034 0.000060 -0.000023 0.391451 2 C -0.064987 0.409457 0.000061 0.000004 0.000041 -0.038690 3 C 0.003581 -0.042405 0.000149 -0.001372 0.000925 0.000385 4 C -0.000351 0.000140 -0.035710 -0.001325 0.004757 -0.000391 5 C 0.000024 0.000073 0.409270 -0.026321 -0.065938 -0.000028 6 C 0.000010 0.000068 -0.037665 0.390344 0.383417 0.000026 7 H 0.486271 -0.003236 0.000000 0.000000 0.000000 -0.019751 8 H -0.003236 0.451890 0.000003 0.000051 0.000000 0.001618 9 H 0.000000 0.000003 0.435775 0.001129 -0.002980 0.000132 10 H 0.000000 0.000051 0.001129 0.440076 -0.028272 0.000001 11 H 0.000000 0.000000 -0.002980 -0.028272 0.514735 0.000000 12 H -0.019751 0.001618 0.000132 0.000001 0.000000 0.445681 13 H -0.000078 -0.002201 0.000000 0.000082 -0.000004 -0.000007 14 H 0.000004 0.001558 0.000107 0.000010 0.000110 0.000788 15 H 0.000023 0.000069 0.001615 0.000852 0.000036 0.000009 16 H 0.000000 0.000000 -0.003209 0.000031 -0.000180 0.000011 13 14 15 16 1 C 0.002667 0.000064 -0.000916 -0.000056 2 C -0.050246 -0.032218 0.000093 0.000015 3 C 0.386116 0.387126 0.000116 0.000011 4 C -0.000004 0.000011 0.395166 0.382152 5 C 0.000063 -0.000044 -0.043417 -0.068535 6 C 0.000123 -0.000495 -0.000885 0.004877 7 H -0.000078 0.000004 0.000023 0.000000 8 H -0.002201 0.001558 0.000069 0.000000 9 H 0.000000 0.000107 0.001615 -0.003209 10 H 0.000082 0.000010 0.000852 0.000031 11 H -0.000004 0.000110 0.000036 -0.000180 12 H -0.000007 0.000788 0.000009 0.000011 13 H 0.490292 -0.030576 0.000000 0.000000 14 H -0.030576 0.455006 0.000001 0.000000 15 H 0.000000 0.000001 0.467253 -0.027257 16 H 0.000000 0.000000 -0.027257 0.516612 Mulliken atomic charges: 1 1 C -0.393088 2 C -0.271533 3 C -0.397179 4 C -0.398789 5 C -0.254539 6 C -0.410684 7 H 0.208137 8 H 0.224505 9 H 0.231288 10 H 0.224650 11 H 0.193376 12 H 0.218765 13 H 0.203773 14 H 0.218546 15 H 0.207241 16 H 0.195529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033815 2 C -0.047028 3 C 0.025141 4 C 0.003980 5 C -0.023251 6 C 0.007343 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 717.7277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3399 Y= 0.3712 Z= 0.0553 Tot= 0.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8552 YY= -37.5813 ZZ= -34.9988 XY= -0.2183 XZ= -1.1197 YZ= -0.1775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7101 YY= 0.5638 ZZ= 3.1463 XY= -0.2183 XZ= -1.1197 YZ= -0.1775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6540 YYY= 4.3051 ZZZ= 0.2509 XYY= 0.6516 XXY= -3.2411 XXZ= -0.7424 XZZ= -0.8084 YZZ= 0.1959 YYZ= -0.4318 XYZ= 0.1939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -621.4032 YYYY= -329.9113 ZZZZ= -90.1295 XXXY= 1.7397 XXXZ= -11.0650 YYYX= -1.3090 YYYZ= -0.5022 ZZZX= -1.1021 ZZZY= -0.9181 XXYY= -137.9805 XXZZ= -104.1194 YYZZ= -66.4371 XXYZ= 0.1648 YYXZ= -1.4650 ZZXY= -1.0914 N-N= 2.125109999950D+02 E-N=-9.627767541142D+02 KE= 2.306865478321D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027884516 -0.012129721 -0.002783083 2 6 -0.029545934 0.005794248 0.032743518 3 6 0.020683814 -0.009581800 0.019685871 4 6 -0.029872574 0.008769005 0.019359289 5 6 0.061891986 -0.024379757 -0.024005043 6 6 -0.053920350 -0.010926926 0.001136696 7 1 -0.007732652 0.015925900 0.008663478 8 1 -0.005747827 -0.001925293 -0.008583302 9 1 0.007099774 -0.000498708 0.007546944 10 1 0.001633407 0.022137538 -0.004056095 11 1 0.000880594 -0.013663337 -0.006768758 12 1 0.006968757 -0.007307089 -0.000609066 13 1 0.003067451 0.003488945 -0.000878241 14 1 0.002410992 0.015934963 -0.012716468 15 1 -0.009228056 -0.004583910 -0.001566608 16 1 0.003526102 0.012945942 -0.027169132 ------------------------------------------------------------------- Cartesian Forces: Max 0.061891986 RMS 0.018322094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036520319 RMS 0.010089265 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00482 0.00966 0.01028 0.01528 0.01916 Eigenvalues --- 0.02198 0.02250 0.02481 0.02490 0.02896 Eigenvalues --- 0.03110 0.03291 0.03365 0.04110 0.06573 Eigenvalues --- 0.06892 0.09598 0.10415 0.10921 0.11219 Eigenvalues --- 0.11426 0.12063 0.13011 0.13497 0.15582 Eigenvalues --- 0.15968 0.16910 0.21524 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.42546 0.44543 Eigenvalues --- 0.46772 0.475291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D12 D10 1 0.27916 0.26961 0.26755 0.23650 0.22559 D9 D11 D15 D25 D26 1 0.21891 0.21811 0.21806 0.21509 0.21158 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03729 0.03729 0.00162 0.01916 2 R2 -0.64710 -0.64710 0.00113 0.00966 3 R3 0.00171 0.00171 -0.01764 0.01028 4 R4 0.00142 0.00142 0.01164 0.01528 5 R5 -0.03602 -0.03602 0.00013 0.00482 6 R6 0.00000 0.00000 -0.00340 0.02198 7 R7 0.64899 0.64899 0.00416 0.02250 8 R8 -0.00171 -0.00171 -0.00296 0.02481 9 R9 -0.00142 -0.00142 -0.00249 0.02490 10 R10 -0.04500 -0.04500 0.00392 0.02896 11 R11 -0.00142 -0.00142 -0.00296 0.03110 12 R12 -0.00171 -0.00171 0.00275 0.03291 13 R13 0.03907 0.03907 0.00534 0.03365 14 R14 0.00000 0.00000 -0.00171 0.04110 15 R15 0.00142 0.00142 0.00421 0.06573 16 R16 0.00171 0.00171 -0.01356 0.06892 17 A1 0.08651 0.08651 -0.00124 0.09598 18 A2 -0.00153 -0.00153 0.00386 0.10415 19 A3 -0.00661 -0.00661 -0.00983 0.10921 20 A4 -0.02020 -0.02020 0.00276 0.11219 21 A5 0.00026 0.00026 0.00505 0.11426 22 A6 -0.01194 -0.01194 -0.00131 0.12063 23 A7 -0.00273 -0.00273 -0.01332 0.13011 24 A8 0.00337 0.00337 -0.01011 0.13497 25 A9 -0.00080 -0.00080 0.00136 0.15582 26 A10 -0.08691 -0.08691 -0.00047 0.15968 27 A11 -0.01104 -0.01104 0.00703 0.16910 28 A12 0.00577 0.00577 0.03004 0.21524 29 A13 0.03078 0.03078 0.00114 0.36029 30 A14 0.00652 0.00652 -0.00055 0.36030 31 A15 0.01388 0.01388 -0.00827 0.36030 32 A16 -0.08168 -0.08168 -0.00055 0.36030 33 A17 -0.00915 -0.00915 -0.00018 0.36058 34 A18 0.01013 0.01013 0.00040 0.36058 35 A19 0.00604 0.00604 0.00127 0.36058 36 A20 0.02925 0.02925 -0.00163 0.36058 37 A21 0.00848 0.00848 -0.00248 0.36369 38 A22 0.00095 0.00095 -0.00118 0.36369 39 A23 0.00326 0.00326 0.00238 0.42546 40 A24 -0.00425 -0.00425 0.00027 0.44543 41 A25 0.08249 0.08249 -0.00352 0.46772 42 A26 -0.00382 -0.00382 -0.00019 0.47529 43 A27 -0.02346 -0.02346 0.000001000.00000 44 A28 -0.00367 -0.00367 0.000001000.00000 45 A29 -0.00209 -0.00209 0.000001000.00000 46 A30 -0.00935 -0.00935 0.000001000.00000 47 D1 0.07628 0.07628 0.000001000.00000 48 D2 0.07711 0.07711 0.000001000.00000 49 D3 0.05335 0.05335 0.000001000.00000 50 D4 0.05418 0.05418 0.000001000.00000 51 D5 -0.01391 -0.01391 0.000001000.00000 52 D6 -0.01308 -0.01308 0.000001000.00000 53 D7 0.00522 0.00522 0.000001000.00000 54 D8 0.03769 0.03769 0.000001000.00000 55 D9 0.08592 0.08592 0.000001000.00000 56 D10 -0.08119 -0.08119 0.000001000.00000 57 D11 -0.04872 -0.04872 0.000001000.00000 58 D12 -0.00049 -0.00049 0.000001000.00000 59 D13 -0.03451 -0.03451 0.000001000.00000 60 D14 -0.00205 -0.00205 0.000001000.00000 61 D15 0.04619 0.04619 0.000001000.00000 62 D16 0.07404 0.07404 0.000001000.00000 63 D17 0.05981 0.05981 0.000001000.00000 64 D18 -0.01528 -0.01528 0.000001000.00000 65 D19 0.07373 0.07373 0.000001000.00000 66 D20 0.05950 0.05950 0.000001000.00000 67 D21 -0.01559 -0.01559 0.000001000.00000 68 D22 -0.01015 -0.01015 0.000001000.00000 69 D23 0.03456 0.03456 0.000001000.00000 70 D24 0.08654 0.08654 0.000001000.00000 71 D25 -0.08771 -0.08771 0.000001000.00000 72 D26 -0.04299 -0.04299 0.000001000.00000 73 D27 0.00898 0.00898 0.000001000.00000 74 D28 -0.04382 -0.04382 0.000001000.00000 75 D29 0.00090 0.00090 0.000001000.00000 76 D30 0.05287 0.05287 0.000001000.00000 77 D31 -0.08353 -0.08353 0.000001000.00000 78 D32 -0.08231 -0.08231 0.000001000.00000 79 D33 0.01002 0.01002 0.000001000.00000 80 D34 0.01123 0.01123 0.000001000.00000 81 D35 -0.05612 -0.05612 0.000001000.00000 82 D36 -0.05491 -0.05491 0.000001000.00000 83 D37 -0.08329 -0.08329 0.000001000.00000 84 D38 0.01535 0.01535 0.000001000.00000 85 D39 -0.05523 -0.05523 0.000001000.00000 86 D40 -0.08427 -0.08427 0.000001000.00000 87 D41 0.01437 0.01437 0.000001000.00000 88 D42 -0.05621 -0.05621 0.000001000.00000 RFO step: Lambda0=1.929618078D-02 Lambda=-2.39925292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.04187429 RMS(Int)= 0.00180492 Iteration 2 RMS(Cart)= 0.00252732 RMS(Int)= 0.00013357 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62496 0.00298 0.00000 -0.01194 -0.01179 2.61317 R2 7.12011 -0.02667 0.00000 0.19691 0.19682 7.31693 R3 2.03990 -0.00312 0.00000 -0.00066 -0.00066 2.03925 R4 2.04035 -0.00929 0.00000 -0.00078 -0.00078 2.03957 R5 2.63010 -0.00311 0.00000 0.01131 0.01145 2.64155 R6 2.03509 -0.00236 0.00000 -0.00008 -0.00008 2.03501 R7 7.09115 -0.02625 0.00000 -0.21723 -0.21736 6.87379 R8 2.03990 -0.00226 0.00000 0.00047 0.00047 2.04037 R9 2.04035 -0.00697 0.00000 0.00021 0.00021 2.04056 R10 2.63658 0.00689 0.00000 0.01446 0.01460 2.65118 R11 2.04035 -0.00733 0.00000 0.00020 0.00020 2.04055 R12 2.03990 0.00117 0.00000 0.00059 0.00059 2.04049 R13 2.62385 0.00222 0.00000 -0.01253 -0.01238 2.61147 R14 2.03509 -0.00496 0.00000 -0.00017 -0.00017 2.03492 R15 2.04035 -0.00963 0.00000 -0.00079 -0.00079 2.03956 R16 2.03990 0.00128 0.00000 -0.00050 -0.00050 2.03940 A1 1.01223 -0.01562 0.00000 -0.02894 -0.02855 0.98368 A2 1.92931 0.01738 0.00000 0.00235 0.00236 1.93167 A3 2.21028 -0.00927 0.00000 0.00121 0.00092 2.21120 A4 2.29247 0.00768 0.00000 0.00669 0.00640 2.29887 A5 1.68721 -0.00108 0.00000 -0.00042 -0.00036 1.68685 A6 2.09258 -0.00547 0.00000 0.00337 0.00334 2.09592 A7 2.18510 0.02388 0.00000 0.00147 0.00164 2.18674 A8 2.04313 -0.01190 0.00000 -0.00143 -0.00151 2.04162 A9 2.03133 -0.01148 0.00000 -0.00003 -0.00010 2.03123 A10 1.03637 -0.00902 0.00000 0.02677 0.02706 1.06343 A11 2.06825 0.00381 0.00000 0.00391 0.00399 2.07224 A12 2.28470 -0.01033 0.00000 -0.00319 -0.00342 2.28128 A13 2.18946 0.00413 0.00000 -0.00937 -0.00969 2.17977 A14 1.71363 -0.00265 0.00000 -0.00226 -0.00220 1.71143 A15 1.92080 0.00692 0.00000 -0.00348 -0.00354 1.91726 A16 0.95210 -0.01447 0.00000 0.02510 0.02540 0.97750 A17 1.69922 -0.00319 0.00000 0.00245 0.00256 1.70178 A18 2.53798 0.00163 0.00000 -0.00363 -0.00386 2.53411 A19 2.15756 -0.01272 0.00000 -0.00272 -0.00300 2.15456 A20 1.89480 0.02041 0.00000 -0.00694 -0.00694 1.88785 A21 2.02080 0.00022 0.00000 -0.00251 -0.00256 2.01825 A22 2.07789 0.03652 0.00000 0.00194 0.00209 2.07999 A23 2.09988 -0.01681 0.00000 -0.00209 -0.00216 2.09772 A24 2.10416 -0.01974 0.00000 0.00011 0.00004 2.10419 A25 0.96316 -0.00757 0.00000 -0.02698 -0.02665 0.93651 A26 1.79939 -0.00648 0.00000 0.00051 0.00051 1.79990 A27 2.25237 0.00341 0.00000 0.00761 0.00734 2.25971 A28 2.34294 -0.01903 0.00000 -0.00086 -0.00111 2.34184 A29 1.93393 0.01565 0.00000 0.00245 0.00249 1.93642 A30 1.97482 0.00420 0.00000 0.00336 0.00334 1.97816 D1 1.04070 -0.00656 0.00000 -0.02564 -0.02557 1.01513 D2 -1.85985 -0.00714 0.00000 -0.02567 -0.02568 -1.88553 D3 -3.03098 -0.00623 0.00000 -0.01897 -0.01879 -3.04977 D4 0.35166 -0.00681 0.00000 -0.01900 -0.01890 0.33276 D5 -0.23158 0.00207 0.00000 0.00415 0.00415 -0.22743 D6 -3.13212 0.00149 0.00000 0.00412 0.00404 -3.12809 D7 -3.13220 -0.00666 0.00000 -0.00227 -0.00224 -3.13444 D8 0.78971 0.00988 0.00000 -0.01083 -0.01098 0.77873 D9 -1.56844 0.00771 0.00000 -0.02603 -0.02606 -1.59450 D10 1.57900 -0.01370 0.00000 0.02390 0.02395 1.60295 D11 -0.78228 0.00284 0.00000 0.01534 0.01522 -0.76706 D12 -3.14044 0.00067 0.00000 0.00014 0.00013 -3.14030 D13 -0.87281 -0.01165 0.00000 0.01002 0.01019 -0.86262 D14 3.04910 0.00488 0.00000 0.00146 0.00145 3.05055 D15 0.69094 0.00272 0.00000 -0.01374 -0.01363 0.67731 D16 -1.12152 0.00421 0.00000 -0.02236 -0.02236 -1.14389 D17 3.12917 0.00355 0.00000 -0.01790 -0.01806 3.11110 D18 0.15095 -0.00068 0.00000 0.00600 0.00597 0.15692 D19 1.78048 0.00470 0.00000 -0.02250 -0.02243 1.75805 D20 -0.25202 0.00403 0.00000 -0.01805 -0.01813 -0.27015 D21 3.05295 -0.00020 0.00000 0.00586 0.00590 3.05885 D22 2.93805 0.00858 0.00000 0.00465 0.00466 2.94271 D23 -1.13912 0.00009 0.00000 -0.00991 -0.00977 -1.14889 D24 1.71856 -0.00776 0.00000 -0.03020 -0.03015 1.68841 D25 -1.51203 0.00656 0.00000 0.02915 0.02908 -1.48295 D26 0.69399 -0.00193 0.00000 0.01459 0.01465 0.70865 D27 -2.73152 -0.00978 0.00000 -0.00569 -0.00573 -2.73724 D28 0.61457 0.01612 0.00000 0.01656 0.01645 0.63102 D29 2.82059 0.00763 0.00000 0.00200 0.00202 2.82261 D30 -0.60492 -0.00022 0.00000 -0.01829 -0.01836 -0.62328 D31 1.15996 -0.00454 0.00000 0.02509 0.02512 1.18509 D32 -1.92811 -0.00344 0.00000 0.02586 0.02582 -1.90229 D33 -0.12228 0.00147 0.00000 -0.00391 -0.00388 -0.12616 D34 3.07283 0.00257 0.00000 -0.00314 -0.00318 3.06965 D35 -2.57868 -0.01167 0.00000 0.01442 0.01457 -2.56411 D36 0.61643 -0.01056 0.00000 0.01519 0.01527 0.63170 D37 -1.23981 0.00148 0.00000 0.02827 0.02818 -1.21163 D38 0.03472 0.00043 0.00000 -0.00317 -0.00314 0.03159 D39 2.88221 0.00638 0.00000 0.02020 0.02004 2.90225 D40 1.84813 0.00047 0.00000 0.02743 0.02741 1.87554 D41 3.12266 -0.00058 0.00000 -0.00401 -0.00391 3.11876 D42 -0.31304 0.00537 0.00000 0.01936 0.01927 -0.29377 Item Value Threshold Converged? Maximum Force 0.036520 0.000450 NO RMS Force 0.010089 0.000300 NO Maximum Displacement 0.102355 0.001800 NO RMS Displacement 0.043501 0.001200 NO Predicted change in Energy= 2.085207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264324 2.217807 -4.522931 2 6 0 -1.898030 0.896178 -4.345871 3 6 0 -2.589133 -0.035908 -3.566399 4 6 0 -1.016393 2.810795 -1.937337 5 6 0 -1.919741 1.944718 -1.303201 6 6 0 -1.543339 0.636966 -1.062712 7 1 0 -1.618561 2.699246 -5.241063 8 1 0 -0.903811 0.619404 -4.653438 9 1 0 -2.910951 2.283828 -1.054050 10 1 0 -0.641323 0.070033 -1.235396 11 1 0 -2.221547 0.161217 -0.371063 12 1 0 -3.210937 2.665294 -4.261096 13 1 0 -2.223282 -1.050910 -3.524996 14 1 0 -3.552762 0.026527 -3.083148 15 1 0 0.008561 2.548050 -2.152813 16 1 0 -1.171320 3.804848 -1.545185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382832 0.000000 3 C 2.469754 1.397850 0.000000 4 C 2.931597 3.200637 3.637454 0.000000 5 C 3.249612 3.218346 3.081076 1.402945 0.000000 6 C 3.871950 3.312421 2.795513 2.401702 1.381930 7 H 1.079123 2.032369 3.350758 3.360008 4.020794 8 H 2.103074 1.076880 2.109833 3.491715 3.743349 9 H 3.529253 3.713175 3.434623 2.155746 1.076833 10 H 4.249112 3.454980 3.039534 2.853976 2.270110 11 H 4.633509 4.055112 3.222444 3.305431 2.034907 12 H 1.079296 2.204696 2.857575 3.199539 3.306896 13 H 3.417904 2.137937 1.079717 4.346263 3.741965 14 H 2.921431 2.255860 1.079820 3.936775 3.084547 15 H 3.300383 3.342645 3.927223 1.079813 2.191848 16 H 3.546876 4.102720 4.565841 1.079781 2.019597 6 7 8 9 10 6 C 0.000000 7 H 4.660180 0.000000 8 H 3.647276 2.276382 0.000000 9 H 2.140699 4.401582 4.444605 0.000000 10 H 1.079290 4.890105 3.471847 3.175687 0.000000 11 H 1.079204 5.524680 4.503898 2.333930 1.803468 12 H 4.138196 1.870067 3.108445 3.243556 4.742696 13 H 3.061714 4.168242 2.409218 4.207011 3.000230 14 H 2.914204 3.942228 3.135961 3.102349 3.448559 15 H 2.692388 3.493949 3.287131 3.130598 2.721134 16 H 3.225934 3.883542 4.458683 2.362421 3.784932 11 12 13 14 15 11 H 0.000000 12 H 4.730925 0.000000 13 H 3.378838 3.915032 0.000000 14 H 3.024182 2.909897 1.767376 0.000000 15 H 3.720885 3.850166 4.451575 4.461684 0.000000 16 H 3.969582 3.582568 5.348332 4.723591 1.827805 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 1.605741 -1.106090 0.281882 2 6 0 1.606896 0.111057 -0.374454 3 6 0 1.198091 1.327635 0.179446 4 6 0 -1.259989 -1.310109 -0.301409 5 6 0 -1.494510 -0.146123 0.445847 6 6 0 -1.558876 1.070991 -0.205475 7 1 0 2.052645 -1.871411 -0.333802 8 1 0 1.728036 0.089049 -1.444272 9 1 0 -1.572503 -0.197849 1.518606 10 1 0 -1.489989 1.375792 -1.238537 11 1 0 -1.974220 1.831416 0.437895 12 1 0 1.484743 -1.266868 1.342254 13 1 0 1.270104 2.221777 -0.421482 14 1 0 0.943341 1.588469 1.195850 15 1 0 -1.236447 -1.329767 -1.380786 16 1 0 -1.789834 -2.124771 0.169247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495441 2.5489013 1.8409540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6583583873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.528154766 A.U. after 14 cycles Convg = 0.6324D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027159608 -0.008675600 0.001155227 2 6 -0.029863222 -0.003650288 0.036395588 3 6 0.020573439 -0.009170015 0.014654308 4 6 -0.032089795 0.009342784 0.021724331 5 6 0.063810921 -0.016257770 -0.026915199 6 6 -0.052512108 -0.012752898 -0.000303070 7 1 -0.007977640 0.016234216 0.008126359 8 1 -0.005792022 -0.002706469 -0.008222092 9 1 0.007077985 0.000010250 0.007326956 10 1 0.001648703 0.021664366 -0.004301563 11 1 0.001008284 -0.014169114 -0.006361374 12 1 0.006787458 -0.006981716 -0.000640611 13 1 0.003488863 0.003934642 -0.001428271 14 1 0.002391259 0.015737669 -0.012991360 15 1 -0.009141040 -0.004858344 -0.001388981 16 1 0.003429306 0.012298288 -0.026830249 ------------------------------------------------------------------- Cartesian Forces: Max 0.063810921 RMS 0.018378707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035929027 RMS 0.010056993 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00483 0.00974 0.01040 0.01581 0.01990 Eigenvalues --- 0.02199 0.02249 0.02379 0.02396 0.02928 Eigenvalues --- 0.03139 0.03266 0.03359 0.04193 0.06556 Eigenvalues --- 0.06883 0.09519 0.10570 0.10944 0.11172 Eigenvalues --- 0.11421 0.12031 0.13061 0.13487 0.15584 Eigenvalues --- 0.15967 0.16942 0.21490 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.42474 0.44584 Eigenvalues --- 0.46773 0.475301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D12 D10 1 0.27147 0.26198 0.26015 0.24271 0.23135 D9 D15 D11 D7 D13 1 0.22462 0.22378 0.22333 0.21326 0.21242 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03736 0.03736 0.00816 0.01990 2 R2 -0.64609 -0.64609 0.00120 0.00974 3 R3 0.00171 0.00171 -0.01717 0.01040 4 R4 0.00142 0.00142 0.01204 0.01581 5 R5 -0.03584 -0.03584 0.00055 0.00483 6 R6 0.00000 0.00000 -0.00337 0.02199 7 R7 0.64952 0.64952 0.00418 0.02249 8 R8 -0.00171 -0.00171 -0.00312 0.02379 9 R9 -0.00143 -0.00143 -0.00174 0.02396 10 R10 -0.04473 -0.04473 0.00419 0.02928 11 R11 -0.00143 -0.00143 0.00403 0.03139 12 R12 -0.00171 -0.00171 0.00479 0.03266 13 R13 0.03895 0.03895 0.00155 0.03359 14 R14 0.00000 0.00000 -0.00270 0.04193 15 R15 0.00142 0.00142 0.00412 0.06556 16 R16 0.00171 0.00171 -0.01308 0.06883 17 A1 0.08406 0.08406 -0.00206 0.09519 18 A2 -0.00231 -0.00231 0.00493 0.10570 19 A3 -0.00516 -0.00516 0.00934 0.10944 20 A4 -0.01982 -0.01982 0.00010 0.11172 21 A5 -0.00061 -0.00061 0.00667 0.11421 22 A6 -0.01039 -0.01039 0.00010 0.12031 23 A7 0.00076 0.00076 -0.01324 0.13061 24 A8 0.00130 0.00130 -0.01020 0.13487 25 A9 -0.00290 -0.00290 0.00079 0.15584 26 A10 -0.08926 -0.08926 -0.00041 0.15967 27 A11 -0.00979 -0.00979 0.00566 0.16942 28 A12 0.00781 0.00781 0.02953 0.21490 29 A13 0.03048 0.03048 -0.00178 0.36029 30 A14 0.00586 0.00586 -0.00331 0.36030 31 A15 0.01265 0.01265 -0.00002 0.36030 32 A16 -0.08415 -0.08415 -0.00731 0.36030 33 A17 -0.01079 -0.01079 -0.00001 0.36058 34 A18 0.01354 0.01354 -0.00211 0.36058 35 A19 0.00673 0.00673 0.00000 0.36058 36 A20 0.02867 0.02867 -0.00030 0.36058 37 A21 0.00874 0.00874 -0.00018 0.36369 38 A22 0.00321 0.00321 -0.00267 0.36369 39 A23 0.00205 0.00205 0.00133 0.42474 40 A24 -0.00538 -0.00538 0.00432 0.44584 41 A25 0.07977 0.07977 -0.00510 0.46773 42 A26 -0.00289 -0.00289 -0.00056 0.47530 43 A27 -0.02365 -0.02365 0.000001000.00000 44 A28 -0.00066 -0.00066 0.000001000.00000 45 A29 -0.00295 -0.00295 0.000001000.00000 46 A30 -0.00952 -0.00952 0.000001000.00000 47 D1 0.07270 0.07270 0.000001000.00000 48 D2 0.07732 0.07732 0.000001000.00000 49 D3 0.04764 0.04764 0.000001000.00000 50 D4 0.05225 0.05225 0.000001000.00000 51 D5 -0.01650 -0.01650 0.000001000.00000 52 D6 -0.01188 -0.01188 0.000001000.00000 53 D7 0.00504 0.00504 0.000001000.00000 54 D8 0.03721 0.03721 0.000001000.00000 55 D9 0.08615 0.08615 0.000001000.00000 56 D10 -0.08148 -0.08148 0.000001000.00000 57 D11 -0.04931 -0.04931 0.000001000.00000 58 D12 -0.00036 -0.00036 0.000001000.00000 59 D13 -0.03542 -0.03542 0.000001000.00000 60 D14 -0.00325 -0.00325 0.000001000.00000 61 D15 0.04569 0.04569 0.000001000.00000 62 D16 0.07691 0.07691 0.000001000.00000 63 D17 0.06725 0.06725 0.000001000.00000 64 D18 -0.01378 -0.01378 0.000001000.00000 65 D19 0.07284 0.07284 0.000001000.00000 66 D20 0.06317 0.06317 0.000001000.00000 67 D21 -0.01786 -0.01786 0.000001000.00000 68 D22 -0.01282 -0.01282 0.000001000.00000 69 D23 0.03047 0.03047 0.000001000.00000 70 D24 0.08856 0.08856 0.000001000.00000 71 D25 -0.08696 -0.08696 0.000001000.00000 72 D26 -0.04367 -0.04367 0.000001000.00000 73 D27 0.01442 0.01442 0.000001000.00000 74 D28 -0.04670 -0.04670 0.000001000.00000 75 D29 -0.00341 -0.00341 0.000001000.00000 76 D30 0.05468 0.05468 0.000001000.00000 77 D31 -0.08578 -0.08578 0.000001000.00000 78 D32 -0.08326 -0.08326 0.000001000.00000 79 D33 0.00868 0.00868 0.000001000.00000 80 D34 0.01119 0.01119 0.000001000.00000 81 D35 -0.05569 -0.05569 0.000001000.00000 82 D36 -0.05318 -0.05318 0.000001000.00000 83 D37 -0.08214 -0.08214 0.000001000.00000 84 D38 0.01526 0.01526 0.000001000.00000 85 D39 -0.05156 -0.05156 0.000001000.00000 86 D40 -0.08443 -0.08443 0.000001000.00000 87 D41 0.01297 0.01297 0.000001000.00000 88 D42 -0.05385 -0.05385 0.000001000.00000 RFO step: Lambda0=2.281589465D-02 Lambda=-2.36421805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03925273 RMS(Int)= 0.00456412 Iteration 2 RMS(Cart)= 0.00680058 RMS(Int)= 0.00013524 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00013514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 0.00869 0.00000 -0.01110 -0.01097 2.60220 R2 7.31693 -0.02945 0.00000 0.16165 0.16164 7.47856 R3 2.03925 -0.00294 0.00000 -0.00097 -0.00097 2.03828 R4 2.03957 -0.00900 0.00000 -0.00176 -0.00176 2.03782 R5 2.64155 -0.00885 0.00000 0.00966 0.00973 2.65128 R6 2.03501 -0.00230 0.00000 -0.00033 -0.00033 2.03468 R7 6.87379 -0.02294 0.00000 -0.24434 -0.24448 6.62931 R8 2.04037 -0.00257 0.00000 0.00016 0.00016 2.04053 R9 2.04056 -0.00704 0.00000 -0.00058 -0.00058 2.03999 R10 2.65118 0.00212 0.00000 0.01375 0.01382 2.66500 R11 2.04055 -0.00722 0.00000 -0.00060 -0.00060 2.03995 R12 2.04049 0.00109 0.00000 0.00070 0.00070 2.04119 R13 2.61147 0.00675 0.00000 -0.01187 -0.01174 2.59973 R14 2.03492 -0.00482 0.00000 -0.00069 -0.00069 2.03423 R15 2.03956 -0.00931 0.00000 -0.00180 -0.00180 2.03776 R16 2.03940 0.00154 0.00000 -0.00031 -0.00031 2.03909 A1 0.98368 -0.01423 0.00000 -0.03121 -0.03075 0.95294 A2 1.93167 0.01675 0.00000 0.00830 0.00825 1.93992 A3 2.21120 -0.00914 0.00000 -0.00220 -0.00250 2.20870 A4 2.29887 0.00658 0.00000 0.00706 0.00687 2.30574 A5 1.68685 -0.00048 0.00000 -0.00114 -0.00115 1.68570 A6 2.09592 -0.00544 0.00000 0.00132 0.00131 2.09722 A7 2.18674 0.02322 0.00000 0.00207 0.00220 2.18893 A8 2.04162 -0.01145 0.00000 -0.00165 -0.00170 2.03992 A9 2.03123 -0.01126 0.00000 -0.00030 -0.00036 2.03087 A10 1.06343 -0.01025 0.00000 0.02322 0.02334 1.08678 A11 2.07224 0.00375 0.00000 0.00453 0.00460 2.07684 A12 2.28128 -0.01008 0.00000 -0.00798 -0.00819 2.27309 A13 2.17977 0.00569 0.00000 -0.00727 -0.00750 2.17227 A14 1.71143 -0.00285 0.00000 -0.00247 -0.00226 1.70917 A15 1.91726 0.00687 0.00000 0.00014 0.00006 1.91732 A16 0.97750 -0.01341 0.00000 0.02256 0.02280 1.00030 A17 1.70178 -0.00411 0.00000 0.00126 0.00135 1.70313 A18 2.53411 0.00217 0.00000 -0.00591 -0.00633 2.52778 A19 2.15456 -0.01260 0.00000 -0.00555 -0.00579 2.14877 A20 1.88785 0.01994 0.00000 0.00119 0.00142 1.88928 A21 2.01825 0.00050 0.00000 -0.00196 -0.00207 2.01618 A22 2.07999 0.03593 0.00000 0.00827 0.00839 2.08838 A23 2.09772 -0.01670 0.00000 -0.00508 -0.00515 2.09257 A24 2.10419 -0.01925 0.00000 -0.00338 -0.00344 2.10075 A25 0.93651 -0.00839 0.00000 -0.02786 -0.02757 0.90894 A26 1.79990 -0.00590 0.00000 -0.00205 -0.00217 1.79772 A27 2.25971 0.00315 0.00000 0.00798 0.00780 2.26751 A28 2.34184 -0.01907 0.00000 -0.00810 -0.00834 2.33350 A29 1.93642 0.01597 0.00000 0.00828 0.00827 1.94469 A30 1.97816 0.00389 0.00000 0.00447 0.00449 1.98265 D1 1.01513 -0.00427 0.00000 -0.02742 -0.02735 0.98778 D2 -1.88553 -0.00490 0.00000 -0.02795 -0.02793 -1.91346 D3 -3.04977 -0.00513 0.00000 -0.02255 -0.02242 -3.07218 D4 0.33276 -0.00576 0.00000 -0.02308 -0.02300 0.30977 D5 -0.22743 0.00217 0.00000 0.00391 0.00384 -0.22360 D6 -3.12809 0.00153 0.00000 0.00339 0.00326 -3.12483 D7 -3.13444 -0.00636 0.00000 -0.00359 -0.00354 -3.13797 D8 0.77873 0.01029 0.00000 -0.00639 -0.00661 0.77213 D9 -1.59450 0.00813 0.00000 -0.02080 -0.02084 -1.61535 D10 1.60295 -0.01414 0.00000 0.01712 0.01720 1.62015 D11 -0.76706 0.00251 0.00000 0.01432 0.01413 -0.75293 D12 -3.14030 0.00035 0.00000 -0.00009 -0.00010 -3.14041 D13 -0.86262 -0.01177 0.00000 0.00728 0.00752 -0.85510 D14 3.05055 0.00488 0.00000 0.00447 0.00445 3.05500 D15 0.67731 0.00272 0.00000 -0.00994 -0.00978 0.66753 D16 -1.14389 0.00631 0.00000 -0.01819 -0.01818 -1.16207 D17 3.11110 0.00429 0.00000 -0.01577 -0.01588 3.09523 D18 0.15692 -0.00063 0.00000 0.00878 0.00868 0.16560 D19 1.75805 0.00689 0.00000 -0.01784 -0.01777 1.74028 D20 -0.27015 0.00486 0.00000 -0.01542 -0.01547 -0.28561 D21 3.05885 -0.00006 0.00000 0.00913 0.00909 3.06794 D22 2.94271 0.00915 0.00000 0.01054 0.01052 2.95322 D23 -1.14889 0.00074 0.00000 -0.00454 -0.00446 -1.15335 D24 1.68841 -0.00715 0.00000 -0.03809 -0.03803 1.65038 D25 -1.48295 0.00603 0.00000 0.03211 0.03202 -1.45093 D26 0.70865 -0.00238 0.00000 0.01703 0.01704 0.72569 D27 -2.73724 -0.01027 0.00000 -0.01652 -0.01653 -2.75377 D28 0.63102 0.01608 0.00000 0.02582 0.02575 0.65676 D29 2.82261 0.00768 0.00000 0.01074 0.01077 2.83338 D30 -0.62328 -0.00021 0.00000 -0.02281 -0.02280 -0.64608 D31 1.18509 -0.00549 0.00000 0.02034 0.02030 1.20539 D32 -1.90229 -0.00444 0.00000 0.02444 0.02434 -1.87795 D33 -0.12616 0.00117 0.00000 -0.00583 -0.00577 -0.13193 D34 3.06965 0.00222 0.00000 -0.00173 -0.00172 3.06792 D35 -2.56411 -0.01157 0.00000 0.00308 0.00322 -2.56089 D36 0.63170 -0.01052 0.00000 0.00718 0.00726 0.63896 D37 -1.21163 0.00032 0.00000 0.03283 0.03269 -1.17894 D38 0.03159 0.00022 0.00000 0.00259 0.00270 0.03428 D39 2.90225 0.00614 0.00000 0.02707 0.02693 2.92918 D40 1.87554 -0.00064 0.00000 0.02866 0.02857 1.90411 D41 3.11876 -0.00075 0.00000 -0.00158 -0.00142 3.11734 D42 -0.29377 0.00517 0.00000 0.02290 0.02282 -0.27095 Item Value Threshold Converged? Maximum Force 0.035929 0.000450 NO RMS Force 0.010057 0.000300 NO Maximum Displacement 0.113606 0.001800 NO RMS Displacement 0.044320 0.001200 NO Predicted change in Energy=-1.692954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265235 2.239185 -4.559336 2 6 0 -1.887433 0.932326 -4.345834 3 6 0 -2.564091 0.013313 -3.529775 4 6 0 -1.040562 2.764335 -1.974988 5 6 0 -1.927850 1.902038 -1.298234 6 6 0 -1.545293 0.608964 -1.025819 7 1 0 -1.620882 2.717803 -5.279847 8 1 0 -0.893513 0.656324 -4.654440 9 1 0 -2.917903 2.241173 -1.046117 10 1 0 -0.640519 0.047904 -1.197294 11 1 0 -2.221655 0.135998 -0.330719 12 1 0 -3.212322 2.684517 -4.299379 13 1 0 -2.199537 -1.001347 -3.470307 14 1 0 -3.527876 0.085391 -3.048867 15 1 0 -0.016463 2.502854 -2.194443 16 1 0 -1.195760 3.767317 -1.605303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377025 0.000000 3 C 2.470590 1.402998 0.000000 4 C 2.907655 3.113576 3.508080 0.000000 5 C 3.295797 3.198412 2.991965 1.410259 0.000000 6 C 3.957484 3.353226 2.768130 2.408589 1.375718 7 H 1.078611 2.032574 3.356585 3.355746 4.075898 8 H 2.096691 1.076705 2.114041 3.412448 3.726362 9 H 3.573329 3.696360 3.355160 2.158913 1.076466 10 H 4.329520 3.500043 3.023540 2.853741 2.259474 11 H 4.722975 4.106944 3.219670 3.317643 2.035019 12 H 1.078366 2.197194 2.854439 3.182091 3.356935 13 H 3.419261 2.145471 1.079801 4.214209 3.636118 14 H 2.917980 2.256208 1.079514 3.810077 2.987475 15 H 3.274021 3.255083 3.804120 1.079496 2.194897 16 H 3.493605 4.003261 4.434915 1.080151 2.027194 6 7 8 9 10 6 C 0.000000 7 H 4.748650 0.000000 8 H 3.686998 2.273740 0.000000 9 H 2.132739 4.453528 4.430564 0.000000 10 H 1.078336 4.975612 3.519381 3.165401 0.000000 11 H 1.079039 5.614313 4.552941 2.329874 1.805188 12 H 4.219372 1.869521 3.101050 3.296505 4.815478 13 H 2.999443 4.176284 2.419865 4.111774 2.949246 14 H 2.880537 3.942523 3.137468 3.005074 3.430243 15 H 2.699968 3.484262 3.198511 3.131371 2.722229 16 H 3.230042 3.845060 4.366563 2.368033 3.782697 11 12 13 14 15 11 H 0.000000 12 H 4.819401 0.000000 13 H 3.339320 3.911353 0.000000 14 H 3.016141 2.901518 1.767229 0.000000 15 H 3.733410 3.831093 4.321234 4.347895 0.000000 16 H 3.982901 3.535113 5.217851 4.591212 1.826662 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 1.741661 -0.968024 0.281366 2 6 0 1.582948 0.233463 -0.372419 3 6 0 1.014358 1.390920 0.180214 4 6 0 -1.076245 -1.384590 -0.302021 5 6 0 -1.471712 -0.253215 0.441233 6 6 0 -1.690124 0.942364 -0.203350 7 1 0 2.266265 -1.680454 -0.335591 8 1 0 1.707955 0.225969 -1.441817 9 1 0 -1.548566 -0.315483 1.513146 10 1 0 -1.653048 1.249442 -1.236373 11 1 0 -2.183999 1.653077 0.441088 12 1 0 1.638168 -1.141274 1.340680 13 1 0 0.980198 2.292113 -0.413632 14 1 0 0.735040 1.612476 1.199156 15 1 0 -1.045642 -1.400215 -1.380971 16 1 0 -1.501691 -2.261163 0.164177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229870 2.5616269 1.8587170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3014682940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.529784297 A.U. after 15 cycles Convg = 0.3294D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026137093 -0.005128061 0.005537415 2 6 -0.029031395 -0.012441523 0.038993421 3 6 0.019837561 -0.009089230 0.009437109 4 6 -0.033326482 0.009620588 0.023795959 5 6 0.063521251 -0.007283339 -0.029025567 6 6 -0.049666640 -0.013896663 -0.002346523 7 1 -0.008069699 0.015770855 0.007350714 8 1 -0.005590273 -0.003376530 -0.007742808 9 1 0.006656840 0.000614562 0.007061498 10 1 0.001814431 0.020537405 -0.004302791 11 1 0.001266129 -0.013850397 -0.005935291 12 1 0.006174504 -0.006390573 -0.000685033 13 1 0.003573728 0.004187816 -0.002144909 14 1 0.002248336 0.014996281 -0.013043701 15 1 -0.008599730 -0.004941137 -0.001245808 16 1 0.003054345 0.010669947 -0.025703686 ------------------------------------------------------------------- Cartesian Forces: Max 0.063521251 RMS 0.018156861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033627525 RMS 0.009831513 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00485 0.00985 0.01092 0.01651 0.02061 Eigenvalues --- 0.02198 0.02249 0.02289 0.02315 0.02917 Eigenvalues --- 0.03106 0.03254 0.03415 0.04260 0.06538 Eigenvalues --- 0.06861 0.09439 0.10645 0.10977 0.11161 Eigenvalues --- 0.11386 0.12012 0.13163 0.13518 0.15589 Eigenvalues --- 0.15964 0.17014 0.21441 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.36370 0.42321 0.44640 Eigenvalues --- 0.46775 0.475301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D12 D10 1 0.26388 0.25407 0.25263 0.24883 0.23682 D9 D15 D11 D7 D13 1 0.23014 0.22915 0.22855 0.21814 0.21715 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03729 0.03729 0.01500 0.02061 2 R2 -0.64590 -0.64590 0.00032 0.00985 3 R3 0.00170 0.00170 -0.01583 0.01092 4 R4 0.00138 0.00138 0.01245 0.01651 5 R5 -0.03557 -0.03557 0.00082 0.00485 6 R6 -0.00001 -0.00001 -0.00326 0.02198 7 R7 0.64853 0.64853 -0.00408 0.02249 8 R8 -0.00172 -0.00172 -0.00274 0.02289 9 R9 -0.00146 -0.00146 -0.00214 0.02315 10 R10 -0.04406 -0.04406 -0.00432 0.02917 11 R11 -0.00146 -0.00146 0.00516 0.03106 12 R12 -0.00171 -0.00171 0.00298 0.03254 13 R13 0.03861 0.03861 -0.00003 0.03415 14 R14 -0.00002 -0.00002 -0.00359 0.04260 15 R15 0.00137 0.00137 0.00359 0.06538 16 R16 0.00172 0.00172 -0.01215 0.06861 17 A1 0.08135 0.08135 -0.00251 0.09439 18 A2 -0.00282 -0.00282 0.00585 0.10645 19 A3 -0.00373 -0.00373 -0.00694 0.10977 20 A4 -0.01993 -0.01993 -0.00224 0.11161 21 A5 -0.00109 -0.00109 0.00793 0.11386 22 A6 -0.00898 -0.00898 0.00154 0.12012 23 A7 0.00422 0.00422 -0.01290 0.13163 24 A8 -0.00086 -0.00086 -0.00969 0.13518 25 A9 -0.00487 -0.00487 -0.00018 0.15589 26 A10 -0.09146 -0.09146 -0.00036 0.15964 27 A11 -0.00823 -0.00823 0.00367 0.17014 28 A12 0.00963 0.00963 0.02793 0.21441 29 A13 0.03035 0.03035 -0.00107 0.36029 30 A14 0.00443 0.00443 -0.00215 0.36030 31 A15 0.01159 0.01159 0.00000 0.36030 32 A16 -0.08669 -0.08669 -0.00720 0.36032 33 A17 -0.01257 -0.01257 0.00022 0.36058 34 A18 0.01770 0.01770 -0.00205 0.36058 35 A19 0.00719 0.00719 0.00017 0.36058 36 A20 0.02759 0.02759 0.00095 0.36062 37 A21 0.00912 0.00912 -0.00018 0.36369 38 A22 0.00558 0.00558 -0.00244 0.36370 39 A23 0.00072 0.00072 -0.00008 0.42321 40 A24 -0.00648 -0.00648 0.00867 0.44640 41 A25 0.07690 0.07690 -0.00628 0.46775 42 A26 -0.00141 -0.00141 -0.00090 0.47530 43 A27 -0.02418 -0.02418 0.000001000.00000 44 A28 0.00198 0.00198 0.000001000.00000 45 A29 -0.00340 -0.00340 0.000001000.00000 46 A30 -0.00985 -0.00985 0.000001000.00000 47 D1 0.06941 0.06941 0.000001000.00000 48 D2 0.07773 0.07773 0.000001000.00000 49 D3 0.04205 0.04205 0.000001000.00000 50 D4 0.05036 0.05036 0.000001000.00000 51 D5 -0.01884 -0.01884 0.000001000.00000 52 D6 -0.01052 -0.01052 0.000001000.00000 53 D7 0.00470 0.00470 0.000001000.00000 54 D8 0.03721 0.03721 0.000001000.00000 55 D9 0.08661 0.08661 0.000001000.00000 56 D10 -0.08221 -0.08221 0.000001000.00000 57 D11 -0.04970 -0.04970 0.000001000.00000 58 D12 -0.00030 -0.00030 0.000001000.00000 59 D13 -0.03677 -0.03677 0.000001000.00000 60 D14 -0.00427 -0.00427 0.000001000.00000 61 D15 0.04513 0.04513 0.000001000.00000 62 D16 0.08033 0.08033 0.000001000.00000 63 D17 0.07465 0.07465 0.000001000.00000 64 D18 -0.01190 -0.01190 0.000001000.00000 65 D19 0.07253 0.07253 0.000001000.00000 66 D20 0.06686 0.06686 0.000001000.00000 67 D21 -0.01970 -0.01970 0.000001000.00000 68 D22 -0.01511 -0.01511 0.000001000.00000 69 D23 0.02682 0.02682 0.000001000.00000 70 D24 0.09037 0.09037 0.000001000.00000 71 D25 -0.08614 -0.08614 0.000001000.00000 72 D26 -0.04421 -0.04421 0.000001000.00000 73 D27 0.01935 0.01935 0.000001000.00000 74 D28 -0.04939 -0.04939 0.000001000.00000 75 D29 -0.00746 -0.00746 0.000001000.00000 76 D30 0.05610 0.05610 0.000001000.00000 77 D31 -0.08821 -0.08821 0.000001000.00000 78 D32 -0.08430 -0.08430 0.000001000.00000 79 D33 0.00716 0.00716 0.000001000.00000 80 D34 0.01108 0.01108 0.000001000.00000 81 D35 -0.05577 -0.05577 0.000001000.00000 82 D36 -0.05186 -0.05186 0.000001000.00000 83 D37 -0.08081 -0.08081 0.000001000.00000 84 D38 0.01510 0.01510 0.000001000.00000 85 D39 -0.04773 -0.04773 0.000001000.00000 86 D40 -0.08450 -0.08450 0.000001000.00000 87 D41 0.01141 0.01141 0.000001000.00000 88 D42 -0.05141 -0.05141 0.000001000.00000 RFO step: Lambda0=2.850507940D-02 Lambda=-2.21596956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.161 Iteration 1 RMS(Cart)= 0.03805899 RMS(Int)= 0.00579995 Iteration 2 RMS(Cart)= 0.00872212 RMS(Int)= 0.00014660 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00014632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60220 0.01391 0.00000 -0.00971 -0.00959 2.59261 R2 7.47856 -0.03185 0.00000 0.14112 0.14113 7.61969 R3 2.03828 -0.00273 0.00000 -0.00112 -0.00112 2.03716 R4 2.03782 -0.00823 0.00000 -0.00213 -0.00213 2.03569 R5 2.65128 -0.01403 0.00000 0.00774 0.00774 2.65902 R6 2.03468 -0.00208 0.00000 -0.00041 -0.00041 2.03427 R7 6.62931 -0.01864 0.00000 -0.25647 -0.25657 6.37274 R8 2.04053 -0.00285 0.00000 -0.00009 -0.00009 2.04044 R9 2.03999 -0.00682 0.00000 -0.00098 -0.00098 2.03900 R10 2.66500 -0.00316 0.00000 0.01208 0.01208 2.67709 R11 2.03995 -0.00671 0.00000 -0.00093 -0.00093 2.03902 R12 2.04119 0.00067 0.00000 0.00061 0.00061 2.04180 R13 2.59973 0.01087 0.00000 -0.01068 -0.01057 2.58916 R14 2.03423 -0.00427 0.00000 -0.00083 -0.00083 2.03339 R15 2.03776 -0.00848 0.00000 -0.00217 -0.00217 2.03559 R16 2.03909 0.00145 0.00000 -0.00028 -0.00028 2.03881 A1 0.95294 -0.01213 0.00000 -0.03095 -0.03048 0.92246 A2 1.93992 0.01541 0.00000 0.01111 0.01104 1.95095 A3 2.20870 -0.00866 0.00000 -0.00423 -0.00452 2.20418 A4 2.30574 0.00538 0.00000 0.00735 0.00724 2.31298 A5 1.68570 -0.00001 0.00000 -0.00142 -0.00149 1.68421 A6 2.09722 -0.00516 0.00000 -0.00003 -0.00004 2.09718 A7 2.18893 0.02137 0.00000 0.00142 0.00151 2.19044 A8 2.03992 -0.01047 0.00000 -0.00110 -0.00113 2.03879 A9 2.03087 -0.01040 0.00000 -0.00002 -0.00007 2.03080 A10 1.08678 -0.01129 0.00000 0.02055 0.02060 1.10737 A11 2.07684 0.00370 0.00000 0.00446 0.00450 2.08135 A12 2.27309 -0.00961 0.00000 -0.01082 -0.01102 2.26207 A13 2.17227 0.00736 0.00000 -0.00504 -0.00523 2.16704 A14 1.70917 -0.00304 0.00000 -0.00207 -0.00178 1.70740 A15 1.91732 0.00655 0.00000 0.00239 0.00229 1.91961 A16 1.00030 -0.01176 0.00000 0.02206 0.02226 1.02255 A17 1.70313 -0.00493 0.00000 0.00058 0.00067 1.70380 A18 2.52778 0.00252 0.00000 -0.00804 -0.00861 2.51917 A19 2.14877 -0.01195 0.00000 -0.00703 -0.00725 2.14152 A20 1.88928 0.01851 0.00000 0.00584 0.00625 1.89552 A21 2.01618 0.00086 0.00000 -0.00178 -0.00197 2.01422 A22 2.08838 0.03363 0.00000 0.01070 0.01082 2.09920 A23 2.09257 -0.01577 0.00000 -0.00626 -0.00633 2.08624 A24 2.10075 -0.01788 0.00000 -0.00473 -0.00479 2.09596 A25 0.90894 -0.00900 0.00000 -0.02796 -0.02770 0.88124 A26 1.79772 -0.00528 0.00000 -0.00384 -0.00402 1.79371 A27 2.26751 0.00297 0.00000 0.00859 0.00848 2.27599 A28 2.33350 -0.01853 0.00000 -0.01207 -0.01230 2.32120 A29 1.94469 0.01573 0.00000 0.01098 0.01097 1.95566 A30 1.98265 0.00354 0.00000 0.00525 0.00527 1.98792 D1 0.98778 -0.00176 0.00000 -0.02692 -0.02688 0.96089 D2 -1.91346 -0.00251 0.00000 -0.02838 -0.02839 -1.94185 D3 -3.07218 -0.00371 0.00000 -0.02281 -0.02272 -3.09490 D4 0.30977 -0.00446 0.00000 -0.02428 -0.02422 0.28555 D5 -0.22360 0.00212 0.00000 0.00377 0.00365 -0.21995 D6 -3.12483 0.00137 0.00000 0.00230 0.00214 -3.12269 D7 -3.13797 -0.00567 0.00000 -0.00331 -0.00323 -3.14120 D8 0.77213 0.01048 0.00000 -0.00360 -0.00385 0.76827 D9 -1.61535 0.00824 0.00000 -0.01791 -0.01797 -1.63332 D10 1.62015 -0.01404 0.00000 0.01408 0.01420 1.63436 D11 -0.75293 0.00210 0.00000 0.01379 0.01358 -0.73935 D12 -3.14041 -0.00013 0.00000 -0.00053 -0.00054 -3.14095 D13 -0.85510 -0.01141 0.00000 0.00661 0.00691 -0.84818 D14 3.05500 0.00474 0.00000 0.00632 0.00629 3.06129 D15 0.66753 0.00250 0.00000 -0.00800 -0.00783 0.65970 D16 -1.16207 0.00822 0.00000 -0.01556 -0.01558 -1.17765 D17 3.09523 0.00472 0.00000 -0.01557 -0.01566 3.07957 D18 0.16560 -0.00047 0.00000 0.01005 0.00992 0.17551 D19 1.74028 0.00893 0.00000 -0.01423 -0.01421 1.72606 D20 -0.28561 0.00542 0.00000 -0.01425 -0.01429 -0.29990 D21 3.06794 0.00024 0.00000 0.01138 0.01129 3.07923 D22 2.95322 0.00921 0.00000 0.01465 0.01458 2.96780 D23 -1.15335 0.00134 0.00000 -0.00057 -0.00054 -1.15388 D24 1.65038 -0.00637 0.00000 -0.04205 -0.04198 1.60840 D25 -1.45093 0.00517 0.00000 0.03330 0.03319 -1.41774 D26 0.72569 -0.00271 0.00000 0.01808 0.01807 0.74376 D27 -2.75377 -0.01042 0.00000 -0.02340 -0.02337 -2.77714 D28 0.65676 0.01547 0.00000 0.03180 0.03173 0.68849 D29 2.83338 0.00760 0.00000 0.01659 0.01661 2.85000 D30 -0.64608 -0.00011 0.00000 -0.02490 -0.02483 -0.67091 D31 1.20539 -0.00635 0.00000 0.01775 0.01767 1.22306 D32 -1.87795 -0.00528 0.00000 0.02363 0.02352 -1.85443 D33 -0.13193 0.00072 0.00000 -0.00697 -0.00689 -0.13882 D34 3.06792 0.00179 0.00000 -0.00110 -0.00104 3.06688 D35 -2.56089 -0.01126 0.00000 -0.00309 -0.00296 -2.56386 D36 0.63896 -0.01019 0.00000 0.00279 0.00288 0.64184 D37 -1.17894 -0.00046 0.00000 0.03561 0.03552 -1.14342 D38 0.03428 0.00012 0.00000 0.00631 0.00648 0.04076 D39 2.92918 0.00584 0.00000 0.03042 0.03033 2.95951 D40 1.90411 -0.00146 0.00000 0.02966 0.02959 1.93370 D41 3.11734 -0.00087 0.00000 0.00036 0.00055 3.11789 D42 -0.27095 0.00484 0.00000 0.02447 0.02440 -0.24655 Item Value Threshold Converged? Maximum Force 0.033628 0.000450 NO RMS Force 0.009832 0.000300 NO Maximum Displacement 0.133183 0.001800 NO RMS Displacement 0.044981 0.001200 NO Predicted change in Energy=-1.412771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262760 2.260015 -4.588444 2 6 0 -1.874852 0.967670 -4.340212 3 6 0 -2.538990 0.064075 -3.490300 4 6 0 -1.068172 2.716784 -2.016434 5 6 0 -1.935628 1.858995 -1.296276 6 6 0 -1.547701 0.580362 -0.993193 7 1 0 -1.620395 2.738956 -5.309628 8 1 0 -0.881648 0.690843 -4.649628 9 1 0 -2.924326 2.197784 -1.040291 10 1 0 -0.638795 0.028305 -1.164808 11 1 0 -2.221467 0.107189 -0.295947 12 1 0 -3.210603 2.701985 -4.330175 13 1 0 -2.177360 -0.950354 -3.412687 14 1 0 -3.504281 0.148798 -3.015684 15 1 0 -0.045436 2.456518 -2.241213 16 1 0 -1.224479 3.730168 -1.675780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371950 0.000000 3 C 2.470704 1.407094 0.000000 4 C 2.872440 3.018290 3.372307 0.000000 5 C 3.332597 3.172334 2.898194 1.416654 0.000000 6 C 4.032167 3.385199 2.735828 2.416871 1.370127 7 H 1.078018 2.035183 3.362850 3.339246 4.120764 8 H 2.091295 1.076488 2.117466 3.327603 3.704109 9 H 3.609838 3.674786 3.271658 2.160444 1.076025 10 H 4.397622 3.534606 3.003321 2.852639 2.247328 11 H 4.802280 4.149295 3.210385 3.331688 2.037446 12 H 1.077241 2.189105 2.848688 3.153352 3.397166 13 H 3.419966 2.151890 1.079753 4.077710 3.525631 14 H 2.910702 2.253878 1.078993 3.677999 2.888219 15 H 3.234909 3.157409 3.674482 1.079006 2.196079 16 H 3.423885 3.892760 4.296587 1.080474 2.037411 6 7 8 9 10 6 C 0.000000 7 H 4.826637 0.000000 8 H 3.718246 2.275108 0.000000 9 H 2.124469 4.496703 4.412564 0.000000 10 H 1.077186 5.048832 3.555546 3.153695 0.000000 11 H 1.078891 5.694249 4.592418 2.327799 1.807205 12 H 4.289752 1.868008 3.093667 3.340585 4.876711 13 H 2.931470 4.185643 2.429489 4.012106 2.894463 14 H 2.846914 3.939559 3.137163 2.904629 3.413396 15 H 2.708194 3.460555 3.101181 3.130041 2.721570 16 H 3.239085 3.787360 4.266005 2.375189 3.782579 11 12 13 14 15 11 H 0.000000 12 H 4.897586 0.000000 13 H 3.291567 3.904992 0.000000 14 H 3.007376 2.886676 1.768183 0.000000 15 H 3.746801 3.800303 4.186195 4.229537 0.000000 16 H 4.002986 3.470974 5.082530 4.451859 1.825387 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 1.852473 -0.827078 0.279492 2 6 0 1.548050 0.342257 -0.370300 3 6 0 0.838098 1.423730 0.183142 4 6 0 -0.895720 -1.427861 -0.301378 5 6 0 -1.441811 -0.347758 0.434876 6 6 0 -1.800294 0.811145 -0.202055 7 1 0 2.442840 -1.485371 -0.337145 8 1 0 1.675845 0.351324 -1.439137 9 1 0 -1.518314 -0.420698 1.505697 10 1 0 -1.790865 1.114477 -1.235607 11 1 0 -2.361509 1.470288 0.441818 12 1 0 1.765617 -1.009795 1.337565 13 1 0 0.704188 2.321537 -0.401561 14 1 0 0.544195 1.602422 1.205842 15 1 0 -0.856613 -1.437654 -1.379630 16 1 0 -1.210161 -2.353139 0.159503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6475332 2.5713636 1.8827582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2203446657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.531067458 A.U. after 15 cycles Convg = 0.5359D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025015134 -0.001574509 0.010008367 2 6 -0.027755981 -0.020720671 0.041093610 3 6 0.018491199 -0.010037594 0.003507175 4 6 -0.033344556 0.010848182 0.025696527 5 6 0.061624037 0.001399995 -0.030673498 6 6 -0.046060001 -0.014321607 -0.004321017 7 1 -0.008023256 0.014928031 0.006482282 8 1 -0.005269632 -0.003874170 -0.007198286 9 1 0.006067120 0.001188286 0.006756073 10 1 0.001971564 0.019051583 -0.004223566 11 1 0.001580654 -0.013136482 -0.005492278 12 1 0.005361365 -0.005711439 -0.000743851 13 1 0.003407461 0.004231291 -0.002929300 14 1 0.002112237 0.013977981 -0.012863375 15 1 -0.007866342 -0.004889895 -0.001180821 16 1 0.002688999 0.008641017 -0.023918042 ------------------------------------------------------------------- Cartesian Forces: Max 0.061624037 RMS 0.017883540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033884487 RMS 0.009594428 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00488 0.00995 0.01254 0.01735 0.02197 Eigenvalues --- 0.02198 0.02207 0.02237 0.02249 0.02873 Eigenvalues --- 0.03032 0.03289 0.03483 0.04313 0.06516 Eigenvalues --- 0.06851 0.09355 0.10625 0.11050 0.11167 Eigenvalues --- 0.11341 0.12001 0.13292 0.13585 0.15596 Eigenvalues --- 0.15959 0.17126 0.21363 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36371 0.42116 0.44709 Eigenvalues --- 0.46778 0.475321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D30 D10 1 0.25572 0.25496 0.24531 0.24437 0.24195 D9 D15 D11 D7 D13 1 0.23587 0.23457 0.23371 0.22286 0.22156 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03710 -0.03710 -0.02247 0.02198 2 R2 -0.64700 0.64700 -0.00080 0.00995 3 R3 0.00166 -0.00166 -0.01303 0.01254 4 R4 0.00128 -0.00128 0.01319 0.01735 5 R5 -0.03528 0.03528 0.00244 0.02197 6 R6 -0.00003 0.00003 0.00097 0.00488 7 R7 0.64524 -0.64524 -0.00372 0.02207 8 R8 -0.00175 0.00175 0.00083 0.02237 9 R9 -0.00153 0.00153 -0.00415 0.02249 10 R10 -0.04305 0.04305 -0.00423 0.02873 11 R11 -0.00153 0.00153 0.00502 0.03032 12 R12 -0.00170 0.00170 0.00219 0.03289 13 R13 0.03815 -0.03815 -0.00053 0.03483 14 R14 -0.00007 0.00007 -0.00437 0.04313 15 R15 0.00128 -0.00128 0.00290 0.06516 16 R16 0.00173 -0.00173 0.01094 0.06851 17 A1 0.07848 -0.07848 -0.00256 0.09355 18 A2 -0.00307 0.00307 -0.00514 0.10625 19 A3 -0.00253 0.00253 -0.00511 0.11050 20 A4 -0.02045 0.02045 -0.00150 0.11167 21 A5 -0.00127 0.00127 -0.00891 0.11341 22 A6 -0.00772 0.00772 0.00281 0.12001 23 A7 0.00760 -0.00760 -0.01257 0.13292 24 A8 -0.00308 0.00308 -0.00878 0.13585 25 A9 -0.00667 0.00667 0.00036 0.15596 26 A10 -0.09387 0.09387 -0.00037 0.15959 27 A11 -0.00633 0.00633 -0.00122 0.17126 28 A12 0.01119 -0.01119 0.02577 0.21363 29 A13 0.03058 -0.03058 -0.00157 0.36029 30 A14 0.00243 -0.00243 -0.00186 0.36030 31 A15 0.01074 -0.01074 0.00001 0.36030 32 A16 -0.08953 0.08953 -0.00634 0.36033 33 A17 -0.01454 0.01454 0.00032 0.36058 34 A18 0.02252 -0.02252 -0.00182 0.36058 35 A19 0.00744 -0.00744 -0.00076 0.36058 36 A20 0.02643 -0.02643 0.00112 0.36064 37 A21 0.00968 -0.00968 -0.00023 0.36369 38 A22 0.00799 -0.00799 -0.00211 0.36371 39 A23 -0.00067 0.00067 -0.00156 0.42116 40 A24 -0.00761 0.00761 0.01258 0.44709 41 A25 0.07389 -0.07389 -0.00728 0.46778 42 A26 0.00033 -0.00033 -0.00126 0.47532 43 A27 -0.02495 0.02495 0.000001000.00000 44 A28 0.00413 -0.00413 0.000001000.00000 45 A29 -0.00351 0.00351 0.000001000.00000 46 A30 -0.01018 0.01018 0.000001000.00000 47 D1 0.06644 -0.06644 0.000001000.00000 48 D2 0.07839 -0.07839 0.000001000.00000 49 D3 0.03650 -0.03650 0.000001000.00000 50 D4 0.04845 -0.04845 0.000001000.00000 51 D5 -0.02101 0.02101 0.000001000.00000 52 D6 -0.00907 0.00907 0.000001000.00000 53 D7 0.00418 -0.00418 0.000001000.00000 54 D8 0.03770 -0.03770 0.000001000.00000 55 D9 0.08743 -0.08743 0.000001000.00000 56 D10 -0.08354 0.08354 0.000001000.00000 57 D11 -0.05002 0.05002 0.000001000.00000 58 D12 -0.00029 0.00029 0.000001000.00000 59 D13 -0.03856 0.03856 0.000001000.00000 60 D14 -0.00504 0.00504 0.000001000.00000 61 D15 0.04469 -0.04469 0.000001000.00000 62 D16 0.08446 -0.08446 0.000001000.00000 63 D17 0.08216 -0.08216 0.000001000.00000 64 D18 -0.00966 0.00966 0.000001000.00000 65 D19 0.07299 -0.07299 0.000001000.00000 66 D20 0.07069 -0.07069 0.000001000.00000 67 D21 -0.02114 0.02114 0.000001000.00000 68 D22 -0.01683 0.01683 0.000001000.00000 69 D23 0.02372 -0.02372 0.000001000.00000 70 D24 0.09184 -0.09184 0.000001000.00000 71 D25 -0.08516 0.08516 0.000001000.00000 72 D26 -0.04462 0.04462 0.000001000.00000 73 D27 0.02350 -0.02350 0.000001000.00000 74 D28 -0.05153 0.05153 0.000001000.00000 75 D29 -0.01099 0.01099 0.000001000.00000 76 D30 0.05713 -0.05713 0.000001000.00000 77 D31 -0.09109 0.09109 0.000001000.00000 78 D32 -0.08562 0.08562 0.000001000.00000 79 D33 0.00543 -0.00543 0.000001000.00000 80 D34 0.01090 -0.01090 0.000001000.00000 81 D35 -0.05660 0.05660 0.000001000.00000 82 D36 -0.05113 0.05113 0.000001000.00000 83 D37 -0.07947 0.07947 0.000001000.00000 84 D38 0.01509 -0.01509 0.000001000.00000 85 D39 -0.04358 0.04358 0.000001000.00000 86 D40 -0.08471 0.08471 0.000001000.00000 87 D41 0.00985 -0.00985 0.000001000.00000 88 D42 -0.04882 0.04882 0.000001000.00000 RFO step: Lambda0=3.600760989D-02 Lambda=-1.97532457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.190 Iteration 1 RMS(Cart)= 0.03772747 RMS(Int)= 0.00607598 Iteration 2 RMS(Cart)= 0.00914666 RMS(Int)= 0.00016505 Iteration 3 RMS(Cart)= 0.00001330 RMS(Int)= 0.00016474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59261 0.01867 0.00000 -0.00826 -0.00813 2.58448 R2 7.61969 -0.03388 0.00000 0.13572 0.13571 7.75540 R3 2.03716 -0.00249 0.00000 -0.00116 -0.00116 2.03599 R4 2.03569 -0.00724 0.00000 -0.00213 -0.00213 2.03356 R5 2.65902 -0.01897 0.00000 0.00587 0.00584 2.66487 R6 2.03427 -0.00180 0.00000 -0.00040 -0.00040 2.03386 R7 6.37274 -0.01290 0.00000 -0.25925 -0.25931 6.11343 R8 2.04044 -0.00304 0.00000 -0.00025 -0.00025 2.04019 R9 2.03900 -0.00645 0.00000 -0.00113 -0.00113 2.03787 R10 2.67709 -0.00808 0.00000 0.01038 0.01034 2.68742 R11 2.03902 -0.00603 0.00000 -0.00097 -0.00097 2.03806 R12 2.04180 0.00017 0.00000 0.00046 0.00046 2.04226 R13 2.58916 0.01443 0.00000 -0.00955 -0.00943 2.57974 R14 2.03339 -0.00359 0.00000 -0.00077 -0.00077 2.03262 R15 2.03559 -0.00743 0.00000 -0.00217 -0.00217 2.03341 R16 2.03881 0.00122 0.00000 -0.00035 -0.00035 2.03846 A1 0.92246 -0.00950 0.00000 -0.02915 -0.02870 0.89376 A2 1.95095 0.01359 0.00000 0.01199 0.01192 1.96287 A3 2.20418 -0.00788 0.00000 -0.00528 -0.00554 2.19864 A4 2.31298 0.00412 0.00000 0.00756 0.00751 2.32049 A5 1.68421 0.00030 0.00000 -0.00155 -0.00165 1.68256 A6 2.09718 -0.00470 0.00000 -0.00089 -0.00089 2.09629 A7 2.19044 0.01897 0.00000 0.00006 0.00012 2.19057 A8 2.03879 -0.00930 0.00000 -0.00018 -0.00019 2.03860 A9 2.03080 -0.00918 0.00000 0.00069 0.00064 2.03143 A10 1.10737 -0.01226 0.00000 0.01908 0.01914 1.12651 A11 2.08135 0.00371 0.00000 0.00402 0.00402 2.08537 A12 2.26207 -0.00905 0.00000 -0.01253 -0.01274 2.24933 A13 2.16704 0.00910 0.00000 -0.00278 -0.00298 2.16406 A14 1.70740 -0.00326 0.00000 -0.00137 -0.00105 1.70634 A15 1.91961 0.00607 0.00000 0.00360 0.00350 1.92311 A16 1.02255 -0.00971 0.00000 0.02384 0.02408 1.04663 A17 1.70380 -0.00571 0.00000 0.00019 0.00026 1.70407 A18 2.51917 0.00283 0.00000 -0.01010 -0.01081 2.50836 A19 2.14152 -0.01099 0.00000 -0.00759 -0.00781 2.13371 A20 1.89552 0.01654 0.00000 0.00817 0.00869 1.90422 A21 2.01422 0.00120 0.00000 -0.00214 -0.00240 2.01182 A22 2.09920 0.03059 0.00000 0.01082 0.01101 2.11020 A23 2.08624 -0.01445 0.00000 -0.00632 -0.00643 2.07982 A24 2.09596 -0.01617 0.00000 -0.00485 -0.00494 2.09102 A25 0.88124 -0.00948 0.00000 -0.02792 -0.02769 0.85355 A26 1.79371 -0.00469 0.00000 -0.00521 -0.00542 1.78828 A27 2.27599 0.00288 0.00000 0.00950 0.00942 2.28541 A28 2.32120 -0.01769 0.00000 -0.01396 -0.01419 2.30701 A29 1.95566 0.01523 0.00000 0.01179 0.01180 1.96746 A30 1.98792 0.00315 0.00000 0.00583 0.00585 1.99377 D1 0.96089 0.00080 0.00000 -0.02502 -0.02502 0.93587 D2 -1.94185 -0.00010 0.00000 -0.02798 -0.02802 -1.96987 D3 -3.09490 -0.00208 0.00000 -0.02097 -0.02090 -3.11580 D4 0.28555 -0.00299 0.00000 -0.02393 -0.02390 0.26165 D5 -0.21995 0.00198 0.00000 0.00387 0.00373 -0.21621 D6 -3.12269 0.00107 0.00000 0.00091 0.00073 -3.12196 D7 -3.14120 -0.00474 0.00000 -0.00175 -0.00163 3.14036 D8 0.76827 0.01055 0.00000 -0.00191 -0.00218 0.76609 D9 -1.63332 0.00823 0.00000 -0.01673 -0.01681 -1.65013 D10 1.63436 -0.01372 0.00000 0.01363 0.01380 1.64816 D11 -0.73935 0.00157 0.00000 0.01347 0.01324 -0.72611 D12 -3.14095 -0.00075 0.00000 -0.00135 -0.00138 3.14086 D13 -0.84818 -0.01080 0.00000 0.00752 0.00787 -0.84031 D14 3.06129 0.00450 0.00000 0.00736 0.00731 3.06861 D15 0.65970 0.00217 0.00000 -0.00746 -0.00731 0.65239 D16 -1.17765 0.00998 0.00000 -0.01447 -0.01456 -1.19221 D17 3.07957 0.00493 0.00000 -0.01729 -0.01738 3.06218 D18 0.17551 -0.00028 0.00000 0.01050 0.01034 0.18586 D19 1.72606 0.01085 0.00000 -0.01163 -0.01167 1.71440 D20 -0.29990 0.00579 0.00000 -0.01445 -0.01450 -0.31440 D21 3.07923 0.00059 0.00000 0.01333 0.01323 3.09246 D22 2.96780 0.00894 0.00000 0.01777 0.01763 2.98543 D23 -1.15388 0.00187 0.00000 0.00264 0.00263 -1.15126 D24 1.60840 -0.00555 0.00000 -0.04459 -0.04451 1.56389 D25 -1.41774 0.00414 0.00000 0.03405 0.03392 -1.38382 D26 0.74376 -0.00292 0.00000 0.01892 0.01891 0.76267 D27 -2.77714 -0.01034 0.00000 -0.02831 -0.02823 -2.80537 D28 0.68849 0.01451 0.00000 0.03609 0.03600 0.72449 D29 2.85000 0.00745 0.00000 0.02096 0.02099 2.87098 D30 -0.67091 0.00002 0.00000 -0.02626 -0.02615 -0.69706 D31 1.22306 -0.00709 0.00000 0.01745 0.01735 1.24041 D32 -1.85443 -0.00598 0.00000 0.02385 0.02375 -1.83068 D33 -0.13882 0.00024 0.00000 -0.00732 -0.00721 -0.14603 D34 3.06688 0.00135 0.00000 -0.00091 -0.00082 3.06606 D35 -2.56386 -0.01065 0.00000 -0.00529 -0.00515 -2.56900 D36 0.64184 -0.00955 0.00000 0.00111 0.00125 0.64309 D37 -1.14342 -0.00095 0.00000 0.03791 0.03789 -1.10553 D38 0.04076 0.00005 0.00000 0.00844 0.00865 0.04941 D39 2.95951 0.00555 0.00000 0.03182 0.03176 2.99127 D40 1.93370 -0.00198 0.00000 0.03142 0.03140 1.96511 D41 3.11789 -0.00099 0.00000 0.00195 0.00216 3.12005 D42 -0.24655 0.00451 0.00000 0.02533 0.02528 -0.22127 Item Value Threshold Converged? Maximum Force 0.033884 0.000450 NO RMS Force 0.009594 0.000300 NO Maximum Displacement 0.141692 0.001800 NO RMS Displacement 0.044980 0.001200 NO Predicted change in Energy= 6.068349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258530 2.280016 -4.614333 2 6 0 -1.861032 1.001941 -4.333315 3 6 0 -2.515100 0.115604 -3.452845 4 6 0 -1.098114 2.667644 -2.058204 5 6 0 -1.942952 1.816663 -1.293668 6 6 0 -1.548356 0.553192 -0.959693 7 1 0 -1.618972 2.760813 -5.335856 8 1 0 -0.868765 0.723082 -4.643174 9 1 0 -2.930250 2.154843 -1.033233 10 1 0 -0.634185 0.012436 -1.132113 11 1 0 -2.218244 0.078668 -0.259917 12 1 0 -3.207611 2.717632 -4.357907 13 1 0 -2.158594 -0.899073 -3.358421 14 1 0 -3.483278 0.214598 -2.988341 15 1 0 -0.076979 2.408416 -2.288921 16 1 0 -1.255932 3.691616 -1.750761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367645 0.000000 3 C 2.469729 1.410186 0.000000 4 C 2.833834 2.921085 3.235086 0.000000 5 C 3.367655 3.148006 2.807669 1.422124 0.000000 6 C 4.103981 3.417669 2.709591 2.424943 1.365139 7 H 1.077402 2.038949 3.368368 3.320086 4.163612 8 H 2.087181 1.076275 2.120455 3.242837 3.683611 9 H 3.645704 3.655538 3.191453 2.161077 1.075616 10 H 4.461645 3.568188 2.989027 2.850088 2.234772 11 H 4.879395 4.191969 3.206911 3.345344 2.040846 12 H 1.076112 2.181164 2.840644 3.121075 3.435211 13 H 3.419636 2.157038 1.079621 3.941656 3.418323 14 H 2.899967 2.249566 1.078394 3.545645 2.794841 15 H 3.191112 3.056234 3.543465 1.078492 2.196032 16 H 3.346321 3.777577 4.155775 1.080716 2.048506 6 7 8 9 10 6 C 0.000000 7 H 4.901976 0.000000 8 H 3.749499 2.279246 0.000000 9 H 2.116677 4.538636 4.396742 0.000000 10 H 1.076037 5.118089 3.589930 3.141910 0.000000 11 H 1.078707 5.772190 4.631340 2.327116 1.809518 12 H 4.357268 1.866018 3.087039 3.383359 4.934203 13 H 2.869732 4.194783 2.438367 3.915144 2.848003 14 H 2.823823 3.933151 3.135715 2.809419 3.406432 15 H 2.715447 3.433036 3.001630 3.127652 2.718345 16 H 3.249770 3.721706 4.162709 2.383246 3.782282 11 12 13 14 15 11 H 0.000000 12 H 4.973580 0.000000 13 H 3.249656 3.896147 0.000000 14 H 3.010496 2.866511 1.769749 0.000000 15 H 3.758935 3.765259 4.051720 4.111557 0.000000 16 H 4.025177 3.399252 4.947100 4.310723 1.823773 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 1.940343 -0.697558 0.276280 2 6 0 1.511047 0.429477 -0.368664 3 6 0 0.684991 1.427510 0.188280 4 6 0 -0.733453 -1.438742 -0.299981 5 6 0 -1.412695 -0.423245 0.427914 6 6 0 -1.892666 0.688910 -0.201642 7 1 0 2.583678 -1.304279 -0.339192 8 1 0 1.639870 0.456204 -1.436867 9 1 0 -1.489459 -0.507196 1.497498 10 1 0 -1.905253 0.984794 -1.236122 11 1 0 -2.509349 1.297871 0.440602 12 1 0 1.868467 -0.887232 1.333102 13 1 0 0.464442 2.315523 -0.384756 14 1 0 0.387423 1.564221 1.215751 15 1 0 -0.685765 -1.440549 -1.377417 16 1 0 -0.939464 -2.397468 0.154279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8250896 2.5657905 1.9062095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2240834873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.530281949 A.U. after 15 cycles Convg = 0.8621D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023850644 0.002053261 0.014307758 2 6 -0.026517722 -0.028826478 0.043128642 3 6 0.016536880 -0.012456864 -0.003720953 4 6 -0.031999392 0.013916954 0.027578147 5 6 0.058510807 0.009072075 -0.032173425 6 6 -0.042086342 -0.014054661 -0.005707102 7 1 -0.007860199 0.013963851 0.005612252 8 1 -0.004911156 -0.004192958 -0.006618576 9 1 0.005452267 0.001681484 0.006404383 10 1 0.002013802 0.017363398 -0.004199670 11 1 0.001935348 -0.012274588 -0.004983897 12 1 0.004496161 -0.005051794 -0.000811151 13 1 0.003107218 0.004112081 -0.003672773 14 1 0.002082668 0.012898955 -0.012384238 15 1 -0.007111524 -0.004781970 -0.001208266 16 1 0.002500539 0.006577255 -0.021551131 ------------------------------------------------------------------- Cartesian Forces: Max 0.058510807 RMS 0.017727210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035491395 RMS 0.009474363 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00456 0.00849 0.01013 0.01847 0.02045 Eigenvalues --- 0.02140 0.02197 0.02247 0.02286 0.02817 Eigenvalues --- 0.03104 0.03340 0.03610 0.04492 0.06506 Eigenvalues --- 0.06890 0.09309 0.10559 0.11128 0.11161 Eigenvalues --- 0.11334 0.11986 0.13430 0.13690 0.15611 Eigenvalues --- 0.15954 0.17368 0.21256 0.36030 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36059 0.36059 Eigenvalues --- 0.36065 0.36369 0.36371 0.41900 0.45020 Eigenvalues --- 0.46858 0.475391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D12 R2 D11 D7 1 0.25899 0.23843 0.23826 0.23666 0.23649 D13 D25 D9 D8 D15 1 0.22905 0.21768 0.21593 0.21415 0.20849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03682 0.00207 -0.00702 0.00456 2 R2 -0.64925 0.23826 -0.02956 0.00849 3 R3 0.00161 -0.00025 -0.01023 0.01013 4 R4 0.00114 0.00032 0.02786 0.01847 5 R5 -0.03510 -0.00117 0.00224 0.02045 6 R6 -0.00007 0.00017 -0.00173 0.02140 7 R7 0.63944 -0.03103 0.00738 0.02197 8 R8 -0.00181 -0.00036 -0.00791 0.02247 9 R9 -0.00165 0.00002 0.00150 0.02286 10 R10 -0.04176 0.00250 -0.00621 0.02817 11 R11 -0.00164 0.00057 0.00592 0.03104 12 R12 -0.00169 -0.00033 0.00405 0.03340 13 R13 0.03767 -0.00048 -0.00227 0.03610 14 R14 -0.00014 0.00057 -0.01480 0.04492 15 R15 0.00113 0.00039 0.00714 0.06506 16 R16 0.00174 -0.00052 0.01694 0.06890 17 A1 0.07562 -0.01644 -0.00273 0.09309 18 A2 -0.00314 -0.00600 -0.00669 0.10559 19 A3 -0.00162 -0.00100 -0.00638 0.11128 20 A4 -0.02131 -0.00414 0.00832 0.11161 21 A5 -0.00122 0.01575 -0.01737 0.11334 22 A6 -0.00658 0.00476 0.00772 0.11986 23 A7 0.01089 -0.00167 -0.02460 0.13430 24 A8 -0.00537 0.00016 -0.01650 0.13690 25 A9 -0.00828 0.00440 0.00206 0.15611 26 A10 -0.09677 0.02506 -0.00082 0.15954 27 A11 -0.00404 0.00616 0.00542 0.17368 28 A12 0.01256 -0.00802 0.04659 0.21256 29 A13 0.03131 0.01331 -0.00236 0.36030 30 A14 0.00001 -0.01489 -0.00140 0.36030 31 A15 0.01012 -0.00405 -0.00460 0.36030 32 A16 -0.09283 0.01882 -0.01067 0.36034 33 A17 -0.01675 0.01554 -0.00133 0.36058 34 A18 0.02801 -0.01508 0.00010 0.36059 35 A19 0.00758 -0.00261 -0.00378 0.36059 36 A20 0.02538 -0.01065 0.00162 0.36065 37 A21 0.01041 -0.00236 -0.00050 0.36369 38 A22 0.01033 0.00209 -0.00343 0.36371 39 A23 -0.00202 -0.00286 -0.00582 0.41900 40 A24 -0.00873 0.00163 0.03337 0.45020 41 A25 0.07076 -0.00729 -0.01921 0.46858 42 A26 0.00214 -0.01697 0.00457 0.47539 43 A27 -0.02589 0.01719 0.000001000.00000 44 A28 0.00584 0.00043 0.000001000.00000 45 A29 -0.00345 0.00153 0.000001000.00000 46 A30 -0.01040 0.00113 0.000001000.00000 47 D1 0.06386 0.07552 0.000001000.00000 48 D2 0.07937 0.06004 0.000001000.00000 49 D3 0.03099 0.07603 0.000001000.00000 50 D4 0.04650 0.06055 0.000001000.00000 51 D5 -0.02312 0.06611 0.000001000.00000 52 D6 -0.00761 0.05063 0.000001000.00000 53 D7 0.00350 0.23649 0.000001000.00000 54 D8 0.03869 0.21415 0.000001000.00000 55 D9 0.08871 0.21593 0.000001000.00000 56 D10 -0.08555 0.25899 0.000001000.00000 57 D11 -0.05035 0.23666 0.000001000.00000 58 D12 -0.00034 0.23843 0.000001000.00000 59 D13 -0.04076 0.22905 0.000001000.00000 60 D14 -0.00557 0.20672 0.000001000.00000 61 D15 0.04445 0.20849 0.000001000.00000 62 D16 0.08945 0.05202 0.000001000.00000 63 D17 0.08989 0.02800 0.000001000.00000 64 D18 -0.00710 0.05870 0.000001000.00000 65 D19 0.07433 0.06694 0.000001000.00000 66 D20 0.07478 0.04293 0.000001000.00000 67 D21 -0.02221 0.07363 0.000001000.00000 68 D22 -0.01783 0.19991 0.000001000.00000 69 D23 0.02115 0.18343 0.000001000.00000 70 D24 0.09290 0.18031 0.000001000.00000 71 D25 -0.08393 0.21768 0.000001000.00000 72 D26 -0.04495 0.20120 0.000001000.00000 73 D27 0.02680 0.19808 0.000001000.00000 74 D28 -0.05291 0.20686 0.000001000.00000 75 D29 -0.01393 0.19038 0.000001000.00000 76 D30 0.05782 0.18727 0.000001000.00000 77 D31 -0.09452 0.11059 0.000001000.00000 78 D32 -0.08731 0.09631 0.000001000.00000 79 D33 0.00348 0.07323 0.000001000.00000 80 D34 0.01069 0.05896 0.000001000.00000 81 D35 -0.05823 0.09498 0.000001000.00000 82 D36 -0.05102 0.08070 0.000001000.00000 83 D37 -0.07817 0.08792 0.000001000.00000 84 D38 0.01536 0.04487 0.000001000.00000 85 D39 -0.03903 0.06547 0.000001000.00000 86 D40 -0.08515 0.10211 0.000001000.00000 87 D41 0.00838 0.05906 0.000001000.00000 88 D42 -0.04601 0.07966 0.000001000.00000 RFO step: Lambda0=9.658911031D-03 Lambda=-5.37526521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.12975364 RMS(Int)= 0.02415915 Iteration 2 RMS(Cart)= 0.03171268 RMS(Int)= 0.00246482 Iteration 3 RMS(Cart)= 0.00060294 RMS(Int)= 0.00242333 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00242333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58448 0.02306 0.00000 0.03216 0.03608 2.62055 R2 7.75540 -0.03549 0.00000 -0.14903 -0.15223 7.60317 R3 2.03599 -0.00219 0.00000 -0.00393 -0.00393 2.03207 R4 2.03356 -0.00621 0.00000 -0.01093 -0.01093 2.02262 R5 2.66487 -0.02406 0.00000 -0.03937 -0.03470 2.63017 R6 2.03386 -0.00154 0.00000 -0.00269 -0.00269 2.03118 R7 6.11343 -0.00537 0.00000 -0.06680 -0.07009 6.04334 R8 2.04019 -0.00316 0.00000 -0.00562 -0.00562 2.03456 R9 2.03787 -0.00602 0.00000 -0.01072 -0.01072 2.02715 R10 2.68742 -0.01211 0.00000 -0.02280 -0.01799 2.66943 R11 2.03806 -0.00533 0.00000 -0.00941 -0.00941 2.02864 R12 2.04226 -0.00026 0.00000 -0.00068 -0.00068 2.04158 R13 2.57974 0.01740 0.00000 0.02398 0.02735 2.60709 R14 2.03262 -0.00293 0.00000 -0.00502 -0.00502 2.02760 R15 2.03341 -0.00634 0.00000 -0.01116 -0.01116 2.02226 R16 2.03846 0.00096 0.00000 0.00144 0.00144 2.03990 A1 0.89376 -0.00641 0.00000 -0.02446 -0.02043 0.87333 A2 1.96287 0.01144 0.00000 0.04884 0.04583 2.00870 A3 2.19864 -0.00686 0.00000 -0.03405 -0.03212 2.16652 A4 2.32049 0.00282 0.00000 0.00130 -0.00098 2.31951 A5 1.68256 0.00043 0.00000 0.00752 0.00806 1.69062 A6 2.09629 -0.00408 0.00000 -0.01383 -0.01306 2.08323 A7 2.19057 0.01636 0.00000 0.02629 0.03200 2.22257 A8 2.03860 -0.00811 0.00000 -0.01297 -0.01618 2.02242 A9 2.03143 -0.00778 0.00000 -0.00990 -0.01212 2.01931 A10 1.12651 -0.01315 0.00000 -0.04524 -0.03720 1.08931 A11 2.08537 0.00379 0.00000 0.01709 0.01559 2.10096 A12 2.24933 -0.00848 0.00000 -0.05210 -0.05284 2.19649 A13 2.16406 0.01089 0.00000 0.05576 0.05363 2.21769 A14 1.70634 -0.00365 0.00000 -0.02393 -0.02935 1.67700 A15 1.92311 0.00550 0.00000 0.03365 0.03494 1.95805 A16 1.04663 -0.00741 0.00000 -0.03151 -0.02680 1.01983 A17 1.70407 -0.00650 0.00000 -0.00898 -0.00993 1.69413 A18 2.50836 0.00322 0.00000 -0.01912 -0.02100 2.48736 A19 2.13371 -0.00988 0.00000 -0.03665 -0.03601 2.09770 A20 1.90422 0.01424 0.00000 0.07528 0.07250 1.97671 A21 2.01182 0.00150 0.00000 0.00463 0.00433 2.01615 A22 2.11020 0.02743 0.00000 0.08659 0.08918 2.19938 A23 2.07982 -0.01302 0.00000 -0.04270 -0.04398 2.03583 A24 2.09102 -0.01444 0.00000 -0.04450 -0.04569 2.04533 A25 0.85355 -0.00985 0.00000 -0.01581 -0.01175 0.84180 A26 1.78828 -0.00415 0.00000 -0.04596 -0.04799 1.74029 A27 2.28541 0.00286 0.00000 0.02222 0.02109 2.30650 A28 2.30701 -0.01674 0.00000 -0.06975 -0.07006 2.23695 A29 1.96746 0.01466 0.00000 0.06002 0.05848 2.02593 A30 1.99377 0.00272 0.00000 0.01361 0.01489 2.00865 D1 0.93587 0.00338 0.00000 0.08778 0.09309 1.02896 D2 -1.96987 0.00229 0.00000 0.07197 0.07526 -1.89461 D3 -3.11580 -0.00031 0.00000 0.05790 0.06128 -3.05452 D4 0.26165 -0.00140 0.00000 0.04209 0.04346 0.30510 D5 -0.21621 0.00178 0.00000 0.06205 0.06376 -0.15245 D6 -3.12196 0.00069 0.00000 0.04623 0.04594 -3.07601 D7 3.14036 -0.00368 0.00000 0.24817 0.24698 -2.89585 D8 0.76609 0.01058 0.00000 0.29287 0.29207 1.05816 D9 -1.65013 0.00821 0.00000 0.30993 0.31159 -1.33853 D10 1.64816 -0.01340 0.00000 0.19434 0.19181 1.83997 D11 -0.72611 0.00086 0.00000 0.23904 0.23691 -0.48920 D12 3.14086 -0.00151 0.00000 0.25609 0.25643 -2.88590 D13 -0.84031 -0.01007 0.00000 0.20696 0.20516 -0.63515 D14 3.06861 0.00418 0.00000 0.25166 0.25025 -2.96433 D15 0.65239 0.00182 0.00000 0.26872 0.26977 0.92216 D16 -1.19221 0.01170 0.00000 0.12621 0.12543 -1.06678 D17 3.06218 0.00504 0.00000 0.08284 0.08052 -3.14048 D18 0.18586 -0.00013 0.00000 0.08394 0.08610 0.27196 D19 1.71440 0.01273 0.00000 0.14157 0.14272 1.85712 D20 -0.31440 0.00607 0.00000 0.09821 0.09782 -0.21658 D21 3.09246 0.00090 0.00000 0.09931 0.10340 -3.08733 D22 2.98543 0.00843 0.00000 0.27007 0.26962 -3.02813 D23 -1.15126 0.00234 0.00000 0.23920 0.23908 -0.91218 D24 1.56389 -0.00474 0.00000 0.16071 0.16002 1.72391 D25 -1.38382 0.00305 0.00000 0.25172 0.25258 -1.13124 D26 0.76267 -0.00305 0.00000 0.22084 0.22203 0.98470 D27 -2.80537 -0.01012 0.00000 0.14236 0.14297 -2.66239 D28 0.72449 0.01331 0.00000 0.30701 0.30519 1.02967 D29 2.87098 0.00721 0.00000 0.27613 0.27464 -3.13756 D30 -0.69706 0.00014 0.00000 0.19764 0.19558 -0.50148 D31 1.24041 -0.00770 0.00000 0.05503 0.05867 1.29909 D32 -1.83068 -0.00663 0.00000 0.06704 0.06883 -1.76184 D33 -0.14603 -0.00015 0.00000 0.06515 0.06590 -0.08013 D34 3.06606 0.00091 0.00000 0.07715 0.07606 -3.14106 D35 -2.56900 -0.00969 0.00000 0.00095 0.00321 -2.56580 D36 0.64309 -0.00862 0.00000 0.01296 0.01337 0.65646 D37 -1.10553 -0.00129 0.00000 0.11357 0.11069 -0.99485 D38 0.04941 -0.00010 0.00000 0.09839 0.09935 0.14875 D39 2.99127 0.00520 0.00000 0.12869 0.12622 3.11750 D40 1.96511 -0.00229 0.00000 0.10161 0.10058 2.06569 D41 3.12005 -0.00111 0.00000 0.08642 0.08925 -3.07389 D42 -0.22127 0.00419 0.00000 0.11673 0.11612 -0.10515 Item Value Threshold Converged? Maximum Force 0.035491 0.000450 NO RMS Force 0.009474 0.000300 NO Maximum Displacement 0.436372 0.001800 NO RMS Displacement 0.152468 0.001200 NO Predicted change in Energy=-2.382442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094668 2.292391 -4.546863 2 6 0 -1.865054 0.958019 -4.247254 3 6 0 -2.617639 0.138955 -3.410641 4 6 0 -1.257929 2.728089 -2.116512 5 6 0 -1.924804 1.768306 -1.323075 6 6 0 -1.449708 0.515243 -0.995282 7 1 0 -1.435819 2.713954 -5.284782 8 1 0 -0.907176 0.569249 -4.541599 9 1 0 -2.920296 2.013425 -1.006606 10 1 0 -0.474295 0.111255 -1.170063 11 1 0 -2.084607 -0.081136 -0.357721 12 1 0 -2.976693 2.828393 -4.263429 13 1 0 -2.334765 -0.888315 -3.256165 14 1 0 -3.609905 0.343329 -3.057974 15 1 0 -0.259852 2.541166 -2.464835 16 1 0 -1.463685 3.745767 -1.817899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386736 0.000000 3 C 2.490339 1.391823 0.000000 4 C 2.607024 2.835809 3.197998 0.000000 5 C 3.270524 3.034956 2.737286 1.412603 0.000000 6 C 4.023426 3.308155 2.709172 2.488096 1.379613 7 H 1.075325 2.084230 3.397017 3.173292 4.102253 8 H 2.092698 1.074854 2.095210 3.265679 3.582206 9 H 3.645943 3.567803 3.063433 2.122758 1.072958 10 H 4.334252 3.481426 3.100787 2.890963 2.207535 11 H 4.814836 4.031937 3.106909 3.415917 2.092339 12 H 1.070327 2.175845 2.844159 2.751993 3.297868 13 H 3.440994 2.147519 1.076645 3.941670 3.310973 14 H 2.882981 2.199258 1.072723 3.479256 2.807133 15 H 2.786267 2.874030 3.496330 1.073511 2.161711 16 H 3.155580 3.719463 4.108227 1.080358 2.089936 6 7 8 9 10 6 C 0.000000 7 H 4.820201 0.000000 8 H 3.587983 2.330567 0.000000 9 H 2.099359 4.582271 4.316766 0.000000 10 H 1.070133 4.962810 3.429927 3.102884 0.000000 11 H 1.079467 5.701701 4.394790 2.346618 1.813841 12 H 4.285222 1.852175 3.076363 3.357715 4.818065 13 H 2.804442 4.230808 2.411399 3.717991 2.968554 14 H 2.991773 3.912185 3.091428 2.733659 3.667440 15 H 2.771228 3.060205 2.936057 3.079432 2.761681 16 H 3.333644 3.617277 4.221198 2.404354 3.822076 11 12 13 14 15 11 H 0.000000 12 H 4.951336 0.000000 13 H 3.019122 3.903917 0.000000 14 H 3.130187 2.833659 1.783875 0.000000 15 H 3.827026 3.270882 4.085683 4.050328 0.000000 16 H 4.142807 3.018507 4.929717 4.209588 1.821759 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 1.892570 -0.660838 0.142104 2 6 0 1.408396 0.542876 -0.347472 3 6 0 0.593716 1.456973 0.314265 4 6 0 -0.561858 -1.487676 -0.155718 5 6 0 -1.362632 -0.456316 0.383266 6 6 0 -1.899049 0.604326 -0.317183 7 1 0 2.576281 -1.175858 -0.508755 8 1 0 1.518650 0.697353 -1.405438 9 1 0 -1.506381 -0.464539 1.446520 10 1 0 -1.910588 0.759463 -1.375948 11 1 0 -2.508074 1.289749 0.252494 12 1 0 1.799890 -0.975644 1.160881 13 1 0 0.281118 2.362742 -0.176684 14 1 0 0.409114 1.484309 1.370631 15 1 0 -0.380273 -1.533655 -1.212761 16 1 0 -0.706598 -2.439992 0.333483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7520826 2.7555299 1.9813351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4513983290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551555290 A.U. after 15 cycles Convg = 0.9617D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012858885 -0.004216281 0.035215510 2 6 -0.021858593 -0.024687969 0.024223689 3 6 0.018160109 -0.004463476 -0.013098762 4 6 -0.004010146 0.001506470 0.004727325 5 6 0.030740894 -0.006389328 -0.007811501 6 6 -0.037224074 0.014487797 -0.015341378 7 1 -0.001521624 0.010644891 0.007065758 8 1 -0.001992205 -0.002824402 -0.006264125 9 1 0.000408090 0.001630015 0.006326225 10 1 0.002200177 0.008377719 -0.006632563 11 1 0.003657627 -0.002730463 -0.003276623 12 1 -0.003317323 -0.004674224 -0.006243847 13 1 0.002469580 0.002267478 -0.004708844 14 1 0.001955799 0.010096890 -0.002263230 15 1 0.000318059 -0.000738336 0.004730968 16 1 -0.002845254 0.001713218 -0.016648602 ------------------------------------------------------------------- Cartesian Forces: Max 0.037224074 RMS 0.012478827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037423207 RMS 0.007171087 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00284 0.00879 0.01028 0.01941 0.02156 Eigenvalues --- 0.02189 0.02210 0.02237 0.02319 0.02815 Eigenvalues --- 0.03087 0.03253 0.03570 0.04104 0.06457 Eigenvalues --- 0.06690 0.09083 0.10329 0.10896 0.11181 Eigenvalues --- 0.11447 0.12280 0.13538 0.13750 0.15695 Eigenvalues --- 0.15957 0.17874 0.21529 0.36029 0.36030 Eigenvalues --- 0.36030 0.36038 0.36058 0.36059 0.36059 Eigenvalues --- 0.36078 0.36369 0.36380 0.41598 0.45231 Eigenvalues --- 0.46845 0.476521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D7 D12 D8 1 0.29784 0.27832 0.27405 0.27205 0.25454 D9 D13 D14 D27 R7 1 0.24826 0.22342 0.20391 0.20298 -0.20202 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03507 0.01797 0.00174 0.00284 2 R2 -0.65714 -0.10383 -0.03128 0.00879 3 R3 0.00141 -0.00190 -0.01306 0.01028 4 R4 0.00061 0.00203 -0.01789 0.01941 5 R5 -0.04150 -0.03106 -0.00043 0.02156 6 R6 -0.00020 0.00312 0.00372 0.02189 7 R7 0.63705 -0.20202 0.00541 0.02210 8 R8 -0.00208 -0.00245 -0.00581 0.02237 9 R9 -0.00217 0.00296 0.00473 0.02319 10 R10 -0.03799 0.01429 -0.00564 0.02815 11 R11 -0.00210 0.00184 0.00312 0.03087 12 R12 -0.00172 -0.00508 0.00151 0.03253 13 R13 0.04398 -0.02454 -0.00185 0.03570 14 R14 -0.00038 0.00619 -0.01325 0.04104 15 R15 0.00059 0.00459 0.00410 0.06457 16 R16 0.00181 -0.00637 -0.01480 0.06690 17 A1 0.07147 0.03991 0.00029 0.09083 18 A2 0.00043 -0.03926 -0.00390 0.10329 19 A3 -0.00251 0.00388 -0.00214 0.10896 20 A4 -0.02050 -0.00196 0.00494 0.11181 21 A5 0.00103 0.03519 -0.01753 0.11447 22 A6 -0.00868 0.00972 -0.00082 0.12280 23 A7 0.02456 -0.00665 -0.01175 0.13538 24 A8 -0.01229 -0.00195 -0.00963 0.13750 25 A9 -0.01422 0.00648 -0.00258 0.15695 26 A10 -0.09293 -0.02177 -0.00297 0.15957 27 A11 -0.00443 0.03108 0.02448 0.17874 28 A12 0.00988 -0.02248 0.00848 0.21529 29 A13 0.03071 0.04079 -0.00127 0.36029 30 A14 -0.00440 -0.05383 -0.00051 0.36030 31 A15 0.01321 0.00120 0.00038 0.36030 32 A16 -0.09551 0.01765 -0.00307 0.36038 33 A17 -0.01402 0.05195 -0.00163 0.36058 34 A18 0.02677 -0.02207 -0.00045 0.36059 35 A19 0.00279 -0.01553 -0.00107 0.36059 36 A20 0.02586 -0.04699 -0.00265 0.36078 37 A21 0.01160 0.00236 0.00007 0.36369 38 A22 0.00303 -0.03073 0.00206 0.36380 39 A23 0.00124 0.02062 -0.00763 0.41598 40 A24 -0.00473 0.01165 0.01265 0.45231 41 A25 0.07060 -0.05203 -0.01791 0.46845 42 A26 -0.00091 -0.03227 0.02567 0.47652 43 A27 -0.02276 0.02395 0.000001000.00000 44 A28 0.00082 -0.03170 0.000001000.00000 45 A29 0.00308 0.02685 0.000001000.00000 46 A30 -0.01093 0.01411 0.000001000.00000 47 D1 0.06434 0.05902 0.000001000.00000 48 D2 0.07778 0.07021 0.000001000.00000 49 D3 0.03511 0.08256 0.000001000.00000 50 D4 0.04855 0.09375 0.000001000.00000 51 D5 -0.01732 -0.03887 0.000001000.00000 52 D6 -0.00388 -0.02768 0.000001000.00000 53 D7 0.00951 0.27405 0.000001000.00000 54 D8 0.05043 0.25454 0.000001000.00000 55 D9 0.09988 0.24826 0.000001000.00000 56 D10 -0.07664 0.29784 0.000001000.00000 57 D11 -0.03572 0.27832 0.000001000.00000 58 D12 0.01373 0.27205 0.000001000.00000 59 D13 -0.03331 0.22342 0.000001000.00000 60 D14 0.00760 0.20391 0.000001000.00000 61 D15 0.05706 0.19764 0.000001000.00000 62 D16 0.09209 0.11161 0.000001000.00000 63 D17 0.08975 0.07985 0.000001000.00000 64 D18 -0.00163 0.03211 0.000001000.00000 65 D19 0.07886 0.09953 0.000001000.00000 66 D20 0.07652 0.06778 0.000001000.00000 67 D21 -0.01486 0.02003 0.000001000.00000 68 D22 0.00447 0.14339 0.000001000.00000 69 D23 0.03857 0.08738 0.000001000.00000 70 D24 0.10341 0.18854 0.000001000.00000 71 D25 -0.06801 0.15783 0.000001000.00000 72 D26 -0.03391 0.10181 0.000001000.00000 73 D27 0.03093 0.20298 0.000001000.00000 74 D28 -0.03430 0.13260 0.000001000.00000 75 D29 -0.00020 0.07658 0.000001000.00000 76 D30 0.06465 0.17775 0.000001000.00000 77 D31 -0.08217 0.13032 0.000001000.00000 78 D32 -0.07481 0.10601 0.000001000.00000 79 D33 0.00712 0.03497 0.000001000.00000 80 D34 0.01447 0.01066 0.000001000.00000 81 D35 -0.05769 0.12432 0.000001000.00000 82 D36 -0.05034 0.10001 0.000001000.00000 83 D37 -0.06621 0.08900 0.000001000.00000 84 D38 0.02069 0.00577 0.000001000.00000 85 D39 -0.03212 0.07601 0.000001000.00000 86 D40 -0.07336 0.11378 0.000001000.00000 87 D41 0.01355 0.03056 0.000001000.00000 88 D42 -0.03926 0.10079 0.000001000.00000 RFO step: Lambda0=3.662487053D-03 Lambda=-4.27831782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.10360699 RMS(Int)= 0.01898469 Iteration 2 RMS(Cart)= 0.02015543 RMS(Int)= 0.00172863 Iteration 3 RMS(Cart)= 0.00038059 RMS(Int)= 0.00169122 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00169122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 0.01826 0.00000 -0.00421 -0.00120 2.61935 R2 7.60317 -0.03742 0.00000 -0.19291 -0.19530 7.40787 R3 2.03207 -0.00161 0.00000 0.00009 0.00009 2.03216 R4 2.02262 -0.00126 0.00000 -0.00342 -0.00342 2.01921 R5 2.63017 -0.02744 0.00000 0.00164 0.00257 2.63273 R6 2.03118 0.00096 0.00000 -0.00187 -0.00187 2.02931 R7 6.04334 -0.00289 0.00000 0.15686 0.15641 6.19975 R8 2.03456 -0.00219 0.00000 0.00006 0.00006 2.03462 R9 2.02715 -0.00063 0.00000 -0.00338 -0.00338 2.02377 R10 2.66943 0.00404 0.00000 -0.01461 -0.01373 2.65571 R11 2.02864 -0.00111 0.00000 -0.00330 -0.00330 2.02535 R12 2.04158 -0.00245 0.00000 0.00202 0.00202 2.04361 R13 2.60709 -0.00913 0.00000 0.01236 0.01534 2.62243 R14 2.02760 0.00186 0.00000 -0.00389 -0.00389 2.02370 R15 2.02226 -0.00007 0.00000 -0.00446 -0.00446 2.01780 R16 2.03990 -0.00258 0.00000 0.00314 0.00314 2.04304 A1 0.87333 0.00753 0.00000 -0.01479 -0.01004 0.86328 A2 2.00870 -0.00056 0.00000 0.04653 0.04431 2.05301 A3 2.16652 0.00009 0.00000 -0.00995 -0.01094 2.15558 A4 2.31951 -0.00158 0.00000 -0.00393 -0.00406 2.31544 A5 1.69062 -0.00048 0.00000 -0.03235 -0.03526 1.65536 A6 2.08323 -0.00062 0.00000 -0.01612 -0.01752 2.06572 A7 2.22257 0.00147 0.00000 -0.00021 0.00071 2.22328 A8 2.02242 -0.00109 0.00000 0.00346 0.00350 2.02592 A9 2.01931 -0.00027 0.00000 -0.00274 -0.00350 2.01581 A10 1.08931 -0.01225 0.00000 -0.02927 -0.02766 1.06164 A11 2.10096 0.00714 0.00000 -0.01252 -0.01313 2.08783 A12 2.19649 -0.00952 0.00000 -0.00583 -0.00574 2.19075 A13 2.21769 0.00930 0.00000 -0.01165 -0.01464 2.20305 A14 1.67700 -0.00457 0.00000 0.03830 0.03928 1.71628 A15 1.95805 0.00347 0.00000 0.01547 0.01565 1.97369 A16 1.01983 0.00279 0.00000 -0.03342 -0.03138 0.98846 A17 1.69413 -0.00022 0.00000 -0.04706 -0.04620 1.64793 A18 2.48736 -0.00373 0.00000 0.00773 0.00555 2.49291 A19 2.09770 -0.00122 0.00000 0.00998 0.00734 2.10504 A20 1.97671 0.00010 0.00000 0.06717 0.06444 2.04116 A21 2.01615 0.00194 0.00000 -0.00074 -0.00400 2.01215 A22 2.19938 0.00771 0.00000 0.03856 0.04328 2.24266 A23 2.03583 -0.00240 0.00000 -0.02024 -0.02301 2.01282 A24 2.04533 -0.00533 0.00000 -0.02078 -0.02318 2.02215 A25 0.84180 -0.01076 0.00000 0.03314 0.03723 0.87903 A26 1.74029 -0.00425 0.00000 0.01591 0.01457 1.75486 A27 2.30650 0.00448 0.00000 -0.01900 -0.01912 2.28738 A28 2.23695 -0.01377 0.00000 -0.00694 -0.00749 2.22945 A29 2.02593 0.01266 0.00000 0.00654 0.00541 2.03134 A30 2.00865 0.00190 0.00000 -0.00631 -0.00589 2.00276 D1 1.02896 0.00262 0.00000 -0.05643 -0.05689 0.97207 D2 -1.89461 0.00212 0.00000 -0.05910 -0.06057 -1.95518 D3 -3.05452 0.00072 0.00000 -0.09347 -0.09276 3.13590 D4 0.30510 0.00022 0.00000 -0.09615 -0.09645 0.20865 D5 -0.15245 -0.00456 0.00000 0.00243 0.00143 -0.15102 D6 -3.07601 -0.00506 0.00000 -0.00024 -0.00226 -3.07827 D7 -2.89585 -0.00415 0.00000 -0.26341 -0.26197 3.12536 D8 1.05816 0.00503 0.00000 -0.21597 -0.21672 0.84144 D9 -1.33853 0.00249 0.00000 -0.20518 -0.20463 -1.54317 D10 1.83997 -0.01175 0.00000 -0.32782 -0.32705 1.51292 D11 -0.48920 -0.00257 0.00000 -0.28038 -0.28180 -0.77100 D12 -2.88590 -0.00511 0.00000 -0.26960 -0.26972 3.12757 D13 -0.63515 -0.00758 0.00000 -0.23759 -0.23573 -0.87089 D14 -2.96433 0.00160 0.00000 -0.19015 -0.19048 3.12838 D15 0.92216 -0.00094 0.00000 -0.17937 -0.17840 0.74377 D16 -1.06678 0.00800 0.00000 -0.05884 -0.06285 -1.12963 D17 -3.14048 0.00356 0.00000 -0.03722 -0.03924 3.10347 D18 0.27196 -0.00237 0.00000 -0.02559 -0.02655 0.24541 D19 1.85712 0.00842 0.00000 -0.05550 -0.05844 1.79868 D20 -0.21658 0.00397 0.00000 -0.03389 -0.03482 -0.25140 D21 -3.08733 -0.00196 0.00000 -0.02225 -0.02214 -3.10946 D22 -3.02813 -0.00051 0.00000 -0.12910 -0.13069 3.12437 D23 -0.91218 -0.00246 0.00000 -0.07927 -0.08072 -0.99290 D24 1.72391 -0.00689 0.00000 -0.19864 -0.19995 1.52396 D25 -1.13124 -0.00167 0.00000 -0.15994 -0.15962 -1.29086 D26 0.98470 -0.00362 0.00000 -0.11011 -0.10966 0.87505 D27 -2.66239 -0.00805 0.00000 -0.22947 -0.22888 -2.89127 D28 1.02967 0.00462 0.00000 -0.10805 -0.10804 0.92164 D29 -3.13756 0.00267 0.00000 -0.05823 -0.05807 3.08755 D30 -0.50148 -0.00175 0.00000 -0.17759 -0.17729 -0.67877 D31 1.29909 -0.00075 0.00000 -0.14949 -0.14701 1.15208 D32 -1.76184 -0.00021 0.00000 -0.11084 -0.10878 -1.87062 D33 -0.08013 -0.00333 0.00000 -0.05373 -0.05229 -0.13242 D34 -3.14106 -0.00279 0.00000 -0.01508 -0.01406 3.12806 D35 -2.56580 -0.00531 0.00000 -0.16851 -0.16799 -2.73379 D36 0.65646 -0.00476 0.00000 -0.12986 -0.12976 0.52670 D37 -0.99485 0.00155 0.00000 -0.06624 -0.06428 -1.05913 D38 0.14875 -0.00152 0.00000 0.01453 0.01542 0.16417 D39 3.11750 0.00482 0.00000 -0.03527 -0.03599 3.08150 D40 2.06569 0.00114 0.00000 -0.10503 -0.10265 1.96304 D41 -3.07389 -0.00194 0.00000 -0.02427 -0.02295 -3.09685 D42 -0.10515 0.00440 0.00000 -0.07407 -0.07437 -0.17952 Item Value Threshold Converged? Maximum Force 0.037423 0.000450 NO RMS Force 0.007171 0.000300 NO Maximum Displacement 0.343772 0.001800 NO RMS Displacement 0.113261 0.001200 NO Predicted change in Energy=-1.429310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179308 2.267702 -4.513943 2 6 0 -1.847931 0.954331 -4.219790 3 6 0 -2.534437 0.075393 -3.384843 4 6 0 -1.160240 2.761238 -2.095953 5 6 0 -1.888948 1.827186 -1.339972 6 6 0 -1.574063 0.503736 -1.065885 7 1 0 -1.530687 2.808572 -5.179661 8 1 0 -0.866374 0.636983 -4.518144 9 1 0 -2.857493 2.152891 -1.019569 10 1 0 -0.656211 -0.004342 -1.264734 11 1 0 -2.251606 -0.025559 -0.410427 12 1 0 -3.100686 2.723170 -4.221805 13 1 0 -2.182613 -0.935917 -3.272137 14 1 0 -3.529465 0.217466 -3.015201 15 1 0 -0.175711 2.528069 -2.449536 16 1 0 -1.341120 3.807175 -1.889101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386102 0.000000 3 C 2.491426 1.393183 0.000000 4 C 2.669972 2.872022 3.280765 0.000000 5 C 3.217523 3.009469 2.768923 1.405339 0.000000 6 C 3.920077 3.197680 2.546245 2.515673 1.387731 7 H 1.075374 2.111919 3.420402 3.106239 3.979281 8 H 2.093575 1.073862 2.093368 3.235092 3.544434 9 H 3.561428 3.563309 3.164631 2.099847 1.070897 10 H 4.247278 3.327403 2.833541 2.931451 2.209026 11 H 4.701395 3.954034 2.989538 3.434868 2.104338 12 H 1.068519 2.167530 2.834055 2.878546 3.252085 13 H 3.435879 2.140816 1.076675 4.012182 3.384411 14 H 2.876216 2.195805 1.070934 3.595694 2.844096 15 H 2.888593 2.899443 3.529024 1.071768 2.158136 16 H 3.156316 3.718559 4.193740 1.081430 2.126504 6 7 8 9 10 6 C 0.000000 7 H 4.715645 0.000000 8 H 3.526567 2.365315 0.000000 9 H 2.090227 4.415506 4.301460 0.000000 10 H 1.067772 4.899372 3.322671 3.091829 0.000000 11 H 1.081130 5.594427 4.385335 2.341751 1.809855 12 H 4.149253 1.841108 3.071179 3.261699 4.707340 13 H 2.703790 4.252628 2.399798 3.882043 2.688383 14 H 2.775857 3.923497 3.086565 2.860064 3.371783 15 H 2.822730 3.060755 2.886582 3.062273 2.836855 16 H 3.412428 3.443969 4.145765 2.406684 3.922576 11 12 13 14 15 11 H 0.000000 12 H 4.775254 0.000000 13 H 3.003813 3.890198 0.000000 14 H 2.911500 2.813947 1.791736 0.000000 15 H 3.871475 3.425563 4.086995 4.111755 0.000000 16 H 4.207769 3.116512 5.011768 4.352352 1.818895 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 1.851511 -0.672464 0.236481 2 6 0 1.398417 0.499637 -0.348465 3 6 0 0.593360 1.477938 0.230993 4 6 0 -0.632093 -1.528630 -0.240428 5 6 0 -1.358251 -0.482434 0.353834 6 6 0 -1.790139 0.704565 -0.220886 7 1 0 2.465003 -1.323120 -0.360766 8 1 0 1.526788 0.576809 -1.411830 9 1 0 -1.509449 -0.572071 1.410208 10 1 0 -1.767880 0.976945 -1.253092 11 1 0 -2.388429 1.351777 0.405219 12 1 0 1.733084 -0.897896 1.274213 13 1 0 0.343131 2.362196 -0.329990 14 1 0 0.381027 1.569943 1.276627 15 1 0 -0.442207 -1.530755 -1.295238 16 1 0 -0.717896 -2.505505 0.215469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709591 2.8924351 2.0041652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0286644670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.565850227 A.U. after 15 cycles Convg = 0.7676D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019828620 -0.015568485 0.031235447 2 6 -0.014094050 -0.001432741 0.009902512 3 6 0.014553521 -0.005288182 0.008812882 4 6 -0.011709178 -0.012475726 0.014338494 5 6 0.027035645 0.013554225 -0.008970819 6 6 -0.029457301 0.009253339 -0.027219641 7 1 -0.003415364 0.003662345 0.003517740 8 1 -0.001060050 -0.002668865 -0.006778807 9 1 -0.001351194 0.002409649 0.008358203 10 1 0.006373813 0.008677177 -0.002616679 11 1 0.002359690 -0.001623472 -0.006118324 12 1 -0.003495411 -0.002581285 -0.002922207 13 1 -0.000213154 0.001985005 -0.004843037 14 1 -0.001205249 0.007331476 -0.005499092 15 1 0.000743651 -0.001406659 0.000993371 16 1 -0.004893989 -0.003827801 -0.012190044 ------------------------------------------------------------------- Cartesian Forces: Max 0.031235447 RMS 0.011258044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035786950 RMS 0.005338316 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00416 0.00841 0.01000 0.02024 0.02191 Eigenvalues --- 0.02234 0.02267 0.02360 0.02410 0.02858 Eigenvalues --- 0.03022 0.03256 0.03502 0.04169 0.06412 Eigenvalues --- 0.06536 0.09093 0.09932 0.10633 0.11275 Eigenvalues --- 0.11476 0.12350 0.13509 0.13780 0.15708 Eigenvalues --- 0.15916 0.18201 0.21696 0.36029 0.36030 Eigenvalues --- 0.36031 0.36038 0.36058 0.36059 0.36059 Eigenvalues --- 0.36084 0.36369 0.36382 0.41717 0.45229 Eigenvalues --- 0.47029 0.477821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D10 R2 D8 D9 1 0.28740 0.25051 0.24961 0.23544 0.22965 D13 D31 D25 D35 D11 1 0.21881 0.21019 0.20891 0.20592 0.19854 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03995 0.03440 -0.01235 -0.00416 2 R2 -0.65995 0.24961 -0.03275 0.00841 3 R3 0.00147 0.00186 -0.00464 0.01000 4 R4 0.00064 -0.00307 -0.01436 0.02024 5 R5 -0.03845 -0.04603 -0.00508 0.02191 6 R6 -0.00023 -0.00011 -0.00303 0.02234 7 R7 0.64302 -0.11715 0.00068 0.02267 8 R8 -0.00198 0.00049 0.00120 0.02360 9 R9 -0.00213 0.00101 0.00325 0.02410 10 R10 -0.04105 0.05743 -0.00494 0.02858 11 R11 -0.00207 -0.00152 -0.00269 0.03022 12 R12 -0.00163 0.00526 0.00532 0.03256 13 R13 0.03894 -0.02857 -0.00334 0.03502 14 R14 -0.00045 -0.00296 -0.00774 0.04169 15 R15 0.00058 -0.00081 -0.01128 0.06412 16 R16 0.00190 0.00166 -0.00542 0.06536 17 A1 0.07394 0.06047 0.00012 0.09093 18 A2 0.00413 -0.02360 0.00405 0.09932 19 A3 -0.00018 0.00778 0.00300 0.10633 20 A4 -0.02147 -0.02534 -0.00349 0.11275 21 A5 -0.00329 0.03938 -0.00927 0.11476 22 A6 -0.01025 0.00181 -0.00175 0.12350 23 A7 0.01146 -0.01084 -0.01100 0.13509 24 A8 -0.00530 0.00384 -0.00116 0.13780 25 A9 -0.00772 0.00421 0.00003 0.15708 26 A10 -0.09160 -0.02768 -0.00245 0.15916 27 A11 -0.00397 0.03590 -0.00534 0.18201 28 A12 0.00843 -0.00545 0.00138 0.21696 29 A13 0.02773 0.01477 -0.00075 0.36029 30 A14 -0.00287 -0.06476 -0.00032 0.36030 31 A15 0.01388 -0.00473 -0.00027 0.36031 32 A16 -0.09020 0.06627 -0.00190 0.36038 33 A17 -0.00967 0.05681 -0.00173 0.36058 34 A18 0.02518 -0.01627 -0.00063 0.36059 35 A19 0.00212 -0.02905 0.00130 0.36059 36 A20 0.01996 -0.03063 -0.00671 0.36084 37 A21 0.01146 -0.01659 -0.00022 0.36369 38 A22 0.01140 -0.00377 0.00500 0.36382 39 A23 -0.00438 0.00315 -0.01507 0.41717 40 A24 -0.00766 0.00500 0.00942 0.45229 41 A25 0.06990 -0.11741 0.00621 0.47029 42 A26 0.00109 -0.02206 -0.00085 0.47782 43 A27 -0.02172 0.02629 0.000001000.00000 44 A28 -0.00289 -0.01728 0.000001000.00000 45 A29 0.00605 0.03960 0.000001000.00000 46 A30 -0.01274 0.00378 0.000001000.00000 47 D1 0.06271 0.09456 0.000001000.00000 48 D2 0.07295 0.11011 0.000001000.00000 49 D3 0.03569 0.08051 0.000001000.00000 50 D4 0.04593 0.09606 0.000001000.00000 51 D5 -0.01646 -0.03353 0.000001000.00000 52 D6 -0.00622 -0.01798 0.000001000.00000 53 D7 0.00297 0.28740 0.000001000.00000 54 D8 0.04085 0.23544 0.000001000.00000 55 D9 0.08790 0.22965 0.000001000.00000 56 D10 -0.08671 0.25051 0.000001000.00000 57 D11 -0.04883 0.19854 0.000001000.00000 58 D12 -0.00178 0.19275 0.000001000.00000 59 D13 -0.04053 0.21881 0.000001000.00000 60 D14 -0.00265 0.16684 0.000001000.00000 61 D15 0.04439 0.16106 0.000001000.00000 62 D16 0.08224 0.10715 0.000001000.00000 63 D17 0.07983 0.11115 0.000001000.00000 64 D18 -0.00461 -0.00410 0.000001000.00000 65 D19 0.07229 0.09165 0.000001000.00000 66 D20 0.06987 0.09565 0.000001000.00000 67 D21 -0.01456 -0.01960 0.000001000.00000 68 D22 -0.01066 0.18436 0.000001000.00000 69 D23 0.03097 0.08253 0.000001000.00000 70 D24 0.08695 0.14225 0.000001000.00000 71 D25 -0.08026 0.20891 0.000001000.00000 72 D26 -0.03864 0.10709 0.000001000.00000 73 D27 0.01734 0.16681 0.000001000.00000 74 D28 -0.04297 0.14658 0.000001000.00000 75 D29 -0.00135 0.04475 0.000001000.00000 76 D30 0.05463 0.10447 0.000001000.00000 77 D31 -0.08184 0.21019 0.000001000.00000 78 D32 -0.07438 0.16303 0.000001000.00000 79 D33 0.00708 0.04932 0.000001000.00000 80 D34 0.01454 0.00216 0.000001000.00000 81 D35 -0.06326 0.20592 0.000001000.00000 82 D36 -0.05579 0.15876 0.000001000.00000 83 D37 -0.06476 0.07245 0.000001000.00000 84 D38 0.01897 -0.07723 0.000001000.00000 85 D39 -0.03649 0.07133 0.000001000.00000 86 D40 -0.07206 0.11972 0.000001000.00000 87 D41 0.01167 -0.02997 0.000001000.00000 88 D42 -0.04379 0.11859 0.000001000.00000 RFO step: Lambda0=1.043933949D-02 Lambda=-3.55194930D-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)= 0.08481450 RMS(Int)= 0.00426314 Iteration 2 RMS(Cart)= 0.00553261 RMS(Int)= 0.00098125 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00098124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61935 0.00123 0.00000 0.01470 0.01565 2.63500 R2 7.40787 -0.03579 0.00000 -0.23228 -0.23331 7.17456 R3 2.03216 -0.00240 0.00000 -0.00222 -0.00222 2.02995 R4 2.01921 0.00111 0.00000 0.00012 0.00012 2.01933 R5 2.63273 -0.00629 0.00000 -0.03451 -0.03447 2.59826 R6 2.02931 0.00170 0.00000 0.00238 0.00238 2.03169 R7 6.19975 -0.00667 0.00000 -0.11718 -0.11691 6.08284 R8 2.03462 -0.00244 0.00000 -0.00286 -0.00286 2.03176 R9 2.02377 0.00019 0.00000 0.00113 0.00113 2.02490 R10 2.65571 -0.01759 0.00000 0.00432 0.00445 2.66015 R11 2.02535 0.00066 0.00000 -0.00003 -0.00003 2.02531 R12 2.04361 -0.00522 0.00000 -0.00470 -0.00470 2.03891 R13 2.62243 -0.00295 0.00000 -0.02157 -0.02048 2.60195 R14 2.02370 0.00446 0.00000 0.00468 0.00468 2.02838 R15 2.01780 0.00184 0.00000 0.00235 0.00235 2.02015 R16 2.04304 -0.00439 0.00000 -0.00537 -0.00537 2.03767 A1 0.86328 0.00226 0.00000 0.03809 0.03857 0.90185 A2 2.05301 0.00238 0.00000 -0.00031 -0.00077 2.05225 A3 2.15558 -0.00227 0.00000 -0.00621 -0.00767 2.14792 A4 2.31544 0.00075 0.00000 -0.01045 -0.01122 2.30422 A5 1.65536 -0.00090 0.00000 0.02069 0.02195 1.67731 A6 2.06572 -0.00053 0.00000 -0.00280 -0.00336 2.06235 A7 2.22328 0.00131 0.00000 -0.01119 -0.01012 2.21316 A8 2.02592 -0.00123 0.00000 0.00164 0.00104 2.02696 A9 2.01581 0.00016 0.00000 0.00674 0.00621 2.02202 A10 1.06164 -0.00355 0.00000 -0.05020 -0.04869 1.01295 A11 2.08783 0.00295 0.00000 0.02947 0.02954 2.11737 A12 2.19075 -0.00649 0.00000 -0.02853 -0.03086 2.15989 A13 2.20305 0.00561 0.00000 0.03640 0.03577 2.23882 A14 1.71628 -0.00364 0.00000 -0.04175 -0.04256 1.67372 A15 1.97369 0.00320 0.00000 0.01293 0.01339 1.98709 A16 0.98846 0.00044 0.00000 0.00366 0.00335 0.99180 A17 1.64793 -0.00225 0.00000 0.02566 0.02750 1.67543 A18 2.49291 -0.00238 0.00000 -0.02000 -0.02148 2.47143 A19 2.10504 -0.00108 0.00000 -0.01504 -0.01489 2.09015 A20 2.04116 0.00048 0.00000 0.00309 0.00298 2.04414 A21 2.01215 0.00270 0.00000 -0.00191 -0.00211 2.01004 A22 2.24266 0.00113 0.00000 -0.01067 -0.00979 2.23287 A23 2.01282 0.00115 0.00000 0.01115 0.01051 2.02332 A24 2.02215 -0.00241 0.00000 -0.00054 -0.00074 2.02140 A25 0.87903 -0.00006 0.00000 -0.04971 -0.04804 0.83099 A26 1.75486 -0.00511 0.00000 -0.02802 -0.03020 1.72466 A27 2.28738 0.00096 0.00000 0.01173 0.01293 2.30031 A28 2.22945 -0.00831 0.00000 -0.04058 -0.04210 2.18735 A29 2.03134 0.00424 0.00000 0.03907 0.03848 2.06983 A30 2.00276 0.00408 0.00000 0.01347 0.01365 2.01641 D1 0.97207 0.00101 0.00000 0.03491 0.03484 1.00691 D2 -1.95518 -0.00039 0.00000 0.05025 0.04996 -1.90523 D3 3.13590 0.00051 0.00000 0.02344 0.02387 -3.12341 D4 0.20865 -0.00089 0.00000 0.03879 0.03899 0.24764 D5 -0.15102 -0.00286 0.00000 -0.05266 -0.05212 -0.20314 D6 -3.07827 -0.00426 0.00000 -0.03731 -0.03700 -3.11528 D7 3.12536 -0.00108 0.00000 0.14604 0.14551 -3.01232 D8 0.84144 0.00559 0.00000 0.15253 0.15016 0.99160 D9 -1.54317 0.00465 0.00000 0.15556 0.15480 -1.38837 D10 1.51292 -0.00625 0.00000 0.10422 0.10483 1.61775 D11 -0.77100 0.00043 0.00000 0.11071 0.10949 -0.66152 D12 3.12757 -0.00051 0.00000 0.11374 0.11412 -3.04149 D13 -0.87089 -0.00486 0.00000 0.09098 0.09169 -0.77920 D14 3.12838 0.00182 0.00000 0.09747 0.09635 -3.05846 D15 0.74377 0.00088 0.00000 0.10050 0.10098 0.84475 D16 -1.12963 0.00398 0.00000 0.09919 0.09827 -1.03136 D17 3.10347 -0.00051 0.00000 0.08303 0.08257 -3.09715 D18 0.24541 0.00045 0.00000 0.01812 0.01928 0.26469 D19 1.79868 0.00523 0.00000 0.08340 0.08266 1.88134 D20 -0.25140 0.00073 0.00000 0.06724 0.06695 -0.18445 D21 -3.10946 0.00170 0.00000 0.00233 0.00367 -3.10579 D22 3.12437 -0.00102 0.00000 0.09012 0.09033 -3.06848 D23 -0.99290 -0.00086 0.00000 0.05100 0.05095 -0.94195 D24 1.52396 -0.00391 0.00000 0.06751 0.06793 1.59189 D25 -1.29086 -0.00135 0.00000 0.08520 0.08537 -1.20549 D26 0.87505 -0.00118 0.00000 0.04607 0.04599 0.92104 D27 -2.89127 -0.00424 0.00000 0.06258 0.06297 -2.82831 D28 0.92164 0.00362 0.00000 0.08763 0.08633 1.00797 D29 3.08755 0.00378 0.00000 0.04850 0.04696 3.13451 D30 -0.67877 0.00073 0.00000 0.06502 0.06393 -0.61484 D31 1.15208 -0.00510 0.00000 0.05200 0.05441 1.20649 D32 -1.87062 -0.00350 0.00000 0.05238 0.05460 -1.81602 D33 -0.13242 -0.00314 0.00000 -0.00101 0.00020 -0.13222 D34 3.12806 -0.00153 0.00000 -0.00063 0.00039 3.12846 D35 -2.73379 -0.00813 0.00000 0.02688 0.02762 -2.70617 D36 0.52670 -0.00653 0.00000 0.02726 0.02781 0.55451 D37 -1.05913 0.00132 0.00000 0.05882 0.05986 -0.99926 D38 0.16417 0.00213 0.00000 0.00202 0.00397 0.16814 D39 3.08150 0.00289 0.00000 0.07242 0.07273 -3.12895 D40 1.96304 -0.00009 0.00000 0.05910 0.06032 2.02336 D41 -3.09685 0.00073 0.00000 0.00230 0.00442 -3.09242 D42 -0.17952 0.00149 0.00000 0.07270 0.07319 -0.10633 Item Value Threshold Converged? Maximum Force 0.035787 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.247359 0.001800 NO RMS Displacement 0.087079 0.001200 NO Predicted change in Energy=-1.117374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099483 2.287579 -4.392017 2 6 0 -1.843516 0.935605 -4.166293 3 6 0 -2.578435 0.077794 -3.382380 4 6 0 -1.228094 2.744204 -2.187323 5 6 0 -1.912576 1.804977 -1.393008 6 6 0 -1.528146 0.520236 -1.080770 7 1 0 -1.434336 2.816891 -5.048764 8 1 0 -0.876164 0.579327 -4.471559 9 1 0 -2.897902 2.088358 -1.075273 10 1 0 -0.568883 0.095081 -1.285355 11 1 0 -2.179430 -0.077681 -0.463496 12 1 0 -3.014450 2.762614 -4.110859 13 1 0 -2.276742 -0.943945 -3.237445 14 1 0 -3.569219 0.290590 -3.034171 15 1 0 -0.235053 2.529295 -2.528400 16 1 0 -1.434464 3.787167 -2.003589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.476270 1.374942 0.000000 4 C 2.414229 2.750654 3.218901 0.000000 5 C 3.043335 2.907178 2.717375 1.407692 0.000000 6 C 3.796614 3.129288 2.568320 2.502104 1.376895 7 H 1.074201 2.117881 3.404181 2.869785 3.823249 8 H 2.102608 1.075123 2.082204 3.166746 3.471865 9 H 3.417301 3.463376 3.076877 2.110698 1.073372 10 H 4.098919 3.260518 2.904499 2.875058 2.177349 11 H 4.586297 3.853608 2.950129 3.440880 2.116508 12 H 1.068584 2.170742 2.815856 2.625147 3.085110 13 H 3.436161 2.140829 1.075163 3.975533 3.330336 14 H 2.826983 2.162359 1.071533 3.495460 2.780513 15 H 2.647186 2.794583 3.497224 1.071750 2.151240 16 H 2.897516 3.602224 4.119367 1.078943 2.128491 6 7 8 9 10 6 C 0.000000 7 H 4.585673 0.000000 8 H 3.453408 2.377270 0.000000 9 H 2.082131 4.296675 4.230763 0.000000 10 H 1.069017 4.724459 3.237409 3.072722 0.000000 11 H 1.078287 5.473426 4.265529 2.362668 1.816359 12 H 4.052011 1.838307 3.077192 3.111749 4.591297 13 H 2.712097 4.258451 2.409359 3.775671 2.794103 14 H 2.834518 3.872791 3.066268 2.742247 3.478304 15 H 2.793571 2.805927 2.826529 3.065414 2.753544 16 H 3.396058 3.196017 4.085684 2.426803 3.859610 11 12 13 14 15 11 H 0.000000 12 H 4.697637 0.000000 13 H 2.907693 3.878871 0.000000 14 H 2.945422 2.752804 1.798859 0.000000 15 H 3.852370 3.206815 4.090798 4.047748 0.000000 16 H 4.226572 2.826067 4.961376 4.224374 1.815559 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 1.757842 -0.631120 0.188907 2 6 0 1.318671 0.579707 -0.345256 3 6 0 0.522155 1.513071 0.275114 4 6 0 -0.454539 -1.517763 -0.195455 5 6 0 -1.278726 -0.520146 0.358686 6 6 0 -1.809686 0.584301 -0.269102 7 1 0 2.393014 -1.243772 -0.423566 8 1 0 1.449320 0.704964 -1.405035 9 1 0 -1.429391 -0.571993 1.420166 10 1 0 -1.786418 0.767599 -1.322031 11 1 0 -2.417207 1.263349 0.307540 12 1 0 1.660655 -0.881512 1.223185 13 1 0 0.201987 2.402972 -0.236300 14 1 0 0.332541 1.527369 1.329640 15 1 0 -0.272503 -1.531334 -1.251545 16 1 0 -0.466306 -2.485941 0.280584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6057165 3.1201236 2.1206670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4561756896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.579304097 A.U. after 14 cycles Convg = 0.8647D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018605752 -0.000058314 0.045699296 2 6 -0.013810696 -0.022492409 0.006395721 3 6 0.012136944 0.000925648 -0.007041418 4 6 -0.005731517 -0.005362775 -0.013216647 5 6 0.015688390 -0.006366557 0.010117736 6 6 -0.023282198 0.020938010 -0.020631686 7 1 -0.002797416 0.004189217 0.002881866 8 1 -0.000904028 -0.001036934 -0.005804080 9 1 -0.000519812 0.002846035 0.005514462 10 1 0.003304611 0.004759754 -0.003645251 11 1 0.002046788 0.000684009 -0.002812446 12 1 -0.005565060 -0.003445022 -0.007183338 13 1 0.001149533 0.001479218 -0.004861519 14 1 0.000001617 0.005238594 -0.001658208 15 1 0.002996193 0.000199853 0.005285978 16 1 -0.003319102 -0.002498327 -0.009040465 ------------------------------------------------------------------- Cartesian Forces: Max 0.045699296 RMS 0.011045862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031887364 RMS 0.006453199 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04323 0.00851 0.01001 0.01984 0.02193 Eigenvalues --- 0.02234 0.02246 0.02403 0.02495 0.02870 Eigenvalues --- 0.02996 0.03222 0.03580 0.04211 0.06271 Eigenvalues --- 0.07035 0.09096 0.09833 0.10573 0.11354 Eigenvalues --- 0.11722 0.12493 0.13486 0.13796 0.15661 Eigenvalues --- 0.15913 0.18869 0.21743 0.36030 0.36030 Eigenvalues --- 0.36031 0.36040 0.36058 0.36058 0.36059 Eigenvalues --- 0.36078 0.36369 0.36380 0.41440 0.45122 Eigenvalues --- 0.47039 0.477781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D8 D16 D22 D9 1 0.29179 0.22214 0.19697 0.19313 0.19150 D10 R7 D13 D31 D17 1 0.18984 -0.17913 0.17880 0.17794 0.17769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03532 0.06690 0.02660 -0.04323 2 R2 -0.66532 -0.09946 -0.03453 0.00851 3 R3 0.00141 0.00065 -0.00905 0.01001 4 R4 0.00073 0.00042 -0.00691 0.01984 5 R5 -0.04138 -0.08262 -0.00149 0.02193 6 R6 -0.00012 0.00112 -0.00086 0.02234 7 R7 0.63828 -0.17913 -0.00115 0.02246 8 R8 -0.00205 -0.00149 0.00294 0.02403 9 R9 -0.00201 0.00239 0.00389 0.02495 10 R10 -0.03728 0.08391 0.00387 0.02870 11 R11 -0.00199 0.00132 -0.00102 0.02996 12 R12 -0.00180 0.00154 0.00466 0.03222 13 R13 0.04140 -0.05777 -0.00569 0.03580 14 R14 -0.00024 -0.00016 -0.00364 0.04211 15 R15 0.00076 0.00249 -0.00687 0.06271 16 R16 0.00168 -0.00260 -0.00533 0.07035 17 A1 0.07213 0.16840 0.00147 0.09096 18 A2 0.00589 -0.04270 0.00446 0.09833 19 A3 -0.00375 0.00407 0.00257 0.10573 20 A4 -0.02242 -0.03594 -0.00178 0.11354 21 A5 0.00201 0.04086 -0.00924 0.11722 22 A6 -0.01216 -0.00409 -0.00040 0.12493 23 A7 0.01626 -0.03455 -0.00688 0.13486 24 A8 -0.00738 0.00184 -0.00596 0.13796 25 A9 -0.01043 0.02477 -0.00029 0.15661 26 A10 -0.08934 -0.12906 -0.00179 0.15913 27 A11 -0.00529 0.05278 -0.02406 0.18869 28 A12 0.00502 -0.03117 -0.00650 0.21743 29 A13 0.02884 0.06916 -0.00018 0.36030 30 A14 -0.00493 -0.06267 -0.00026 0.36030 31 A15 0.01441 0.00573 -0.00040 0.36031 32 A16 -0.08766 0.13629 -0.00037 0.36040 33 A17 -0.01199 0.06321 -0.00170 0.36058 34 A18 0.02525 -0.04109 0.00036 0.36058 35 A19 0.00280 -0.02714 -0.00055 0.36059 36 A20 0.01843 -0.05770 -0.00492 0.36078 37 A21 0.01257 -0.01701 -0.00007 0.36369 38 A22 0.00212 -0.00596 0.00324 0.36380 39 A23 0.00064 -0.00471 -0.00766 0.41440 40 A24 -0.00335 0.01073 0.00508 0.45122 41 A25 0.06876 -0.16983 -0.00564 0.47039 42 A26 0.00068 -0.03388 0.02165 0.47778 43 A27 -0.02210 0.05714 0.000001000.00000 44 A28 -0.00198 -0.04396 0.000001000.00000 45 A29 0.00733 0.05825 0.000001000.00000 46 A30 -0.01184 0.00768 0.000001000.00000 47 D1 0.06296 0.10377 0.000001000.00000 48 D2 0.07300 0.14274 0.000001000.00000 49 D3 0.03832 0.10125 0.000001000.00000 50 D4 0.04837 0.14022 0.000001000.00000 51 D5 -0.01608 -0.12524 0.000001000.00000 52 D6 -0.00603 -0.08628 0.000001000.00000 53 D7 0.00056 0.29179 0.000001000.00000 54 D8 0.04394 0.22214 0.000001000.00000 55 D9 0.08963 0.19150 0.000001000.00000 56 D10 -0.08505 0.18984 0.000001000.00000 57 D11 -0.04167 0.12020 0.000001000.00000 58 D12 0.00402 0.08956 0.000001000.00000 59 D13 -0.04107 0.17880 0.000001000.00000 60 D14 0.00230 0.10915 0.000001000.00000 61 D15 0.04799 0.07851 0.000001000.00000 62 D16 0.08567 0.19697 0.000001000.00000 63 D17 0.07984 0.17769 0.000001000.00000 64 D18 -0.00349 0.01894 0.000001000.00000 65 D19 0.07598 0.15551 0.000001000.00000 66 D20 0.07015 0.13623 0.000001000.00000 67 D21 -0.01317 -0.02252 0.000001000.00000 68 D22 0.00159 0.19313 0.000001000.00000 69 D23 0.03823 0.07681 0.000001000.00000 70 D24 0.09264 0.10030 0.000001000.00000 71 D25 -0.07429 0.15306 0.000001000.00000 72 D26 -0.03765 0.03674 0.000001000.00000 73 D27 0.01676 0.06023 0.000001000.00000 74 D28 -0.03768 0.14461 0.000001000.00000 75 D29 -0.00104 0.02828 0.000001000.00000 76 D30 0.05337 0.05177 0.000001000.00000 77 D31 -0.07880 0.17794 0.000001000.00000 78 D32 -0.07231 0.17651 0.000001000.00000 79 D33 0.00537 -0.03397 0.000001000.00000 80 D34 0.01186 -0.03540 0.000001000.00000 81 D35 -0.06162 0.16098 0.000001000.00000 82 D36 -0.05513 0.15955 0.000001000.00000 83 D37 -0.06623 0.17057 0.000001000.00000 84 D38 0.01732 -0.02995 0.000001000.00000 85 D39 -0.03583 0.14818 0.000001000.00000 86 D40 -0.07248 0.17110 0.000001000.00000 87 D41 0.01107 -0.02941 0.000001000.00000 88 D42 -0.04208 0.14871 0.000001000.00000 RFO step: Lambda0=1.266233467D-02 Lambda=-3.66504360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05214999 RMS(Int)= 0.00916775 Iteration 2 RMS(Cart)= 0.01417146 RMS(Int)= 0.00038093 Iteration 3 RMS(Cart)= 0.00003757 RMS(Int)= 0.00038021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.01310 0.00000 -0.00764 -0.00737 2.62763 R2 7.17456 -0.03189 0.00000 -0.28820 -0.28861 6.88595 R3 2.02995 -0.00143 0.00000 -0.00237 -0.00237 2.02758 R4 2.01933 0.00134 0.00000 0.00231 0.00231 2.02164 R5 2.59826 -0.01763 0.00000 0.00184 0.00189 2.60016 R6 2.03169 0.00118 0.00000 0.00147 0.00147 2.03316 R7 6.08284 -0.00302 0.00000 0.01228 0.01248 6.09532 R8 2.03176 -0.00174 0.00000 -0.00205 -0.00205 2.02972 R9 2.02490 0.00050 0.00000 0.00024 0.00024 2.02514 R10 2.66015 0.00335 0.00000 -0.02616 -0.02611 2.63405 R11 2.02531 0.00105 0.00000 0.00127 0.00127 2.02659 R12 2.03891 -0.00332 0.00000 -0.00591 -0.00591 2.03299 R13 2.60195 -0.01312 0.00000 -0.00116 -0.00087 2.60108 R14 2.02838 0.00286 0.00000 0.00449 0.00449 2.03287 R15 2.02015 0.00177 0.00000 0.00217 0.00217 2.02232 R16 2.03767 -0.00323 0.00000 -0.00433 -0.00433 2.03334 A1 0.90185 0.01426 0.00000 -0.00485 -0.00451 0.89734 A2 2.05225 -0.00493 0.00000 0.00954 0.00960 2.06185 A3 2.14792 0.00171 0.00000 -0.00428 -0.00457 2.14335 A4 2.30422 -0.00313 0.00000 0.00683 0.00711 2.31133 A5 1.67731 -0.00114 0.00000 -0.01304 -0.01346 1.66385 A6 2.06235 0.00114 0.00000 -0.00169 -0.00166 2.06070 A7 2.21316 -0.00301 0.00000 -0.00409 -0.00444 2.20872 A8 2.02696 -0.00063 0.00000 -0.00129 -0.00097 2.02599 A9 2.02202 0.00351 0.00000 0.00488 0.00493 2.02695 A10 1.01295 -0.01239 0.00000 -0.02235 -0.02211 0.99084 A11 2.11737 0.00685 0.00000 -0.00089 -0.00076 2.11661 A12 2.15989 -0.00704 0.00000 -0.01427 -0.01417 2.14572 A13 2.23882 0.00992 0.00000 0.01933 0.01847 2.25729 A14 1.67372 -0.00290 0.00000 0.01429 0.01436 1.68807 A15 1.98709 0.00085 0.00000 0.00981 0.00918 1.99627 A16 0.99180 0.01088 0.00000 -0.02872 -0.02778 0.96402 A17 1.67543 -0.00041 0.00000 -0.02080 -0.02057 1.65486 A18 2.47143 -0.00543 0.00000 -0.00353 -0.00363 2.46780 A19 2.09015 0.00166 0.00000 0.01249 0.01128 2.10143 A20 2.04414 -0.00740 0.00000 0.01379 0.01295 2.05709 A21 2.01004 0.00339 0.00000 0.01078 0.01011 2.02014 A22 2.23287 -0.00042 0.00000 -0.00605 -0.00537 2.22750 A23 2.02332 -0.00014 0.00000 0.00423 0.00369 2.02701 A24 2.02140 0.00034 0.00000 -0.00118 -0.00173 2.01967 A25 0.83099 -0.01003 0.00000 0.03122 0.03133 0.86233 A26 1.72466 -0.00341 0.00000 -0.00136 -0.00062 1.72404 A27 2.30031 0.00567 0.00000 -0.00576 -0.00615 2.29416 A28 2.18735 -0.00902 0.00000 -0.01525 -0.01582 2.17153 A29 2.06983 0.00883 0.00000 0.00477 0.00480 2.07463 A30 2.01641 0.00086 0.00000 0.00489 0.00460 2.02101 D1 1.00691 0.00367 0.00000 -0.03553 -0.03597 0.97094 D2 -1.90523 0.00387 0.00000 -0.03351 -0.03406 -1.93929 D3 -3.12341 0.00413 0.00000 -0.03305 -0.03313 3.12664 D4 0.24764 0.00433 0.00000 -0.03103 -0.03123 0.21641 D5 -0.20314 -0.00680 0.00000 -0.01429 -0.01461 -0.21775 D6 -3.11528 -0.00660 0.00000 -0.01227 -0.01270 -3.12798 D7 -3.01232 0.00000 0.00000 -0.09297 -0.09242 -3.10474 D8 0.99160 0.00384 0.00000 -0.05394 -0.05378 0.93782 D9 -1.38837 0.00070 0.00000 -0.05394 -0.05392 -1.44229 D10 1.61775 -0.00669 0.00000 -0.09854 -0.09819 1.51956 D11 -0.66152 -0.00285 0.00000 -0.05951 -0.05955 -0.72107 D12 -3.04149 -0.00600 0.00000 -0.05951 -0.05968 -3.10118 D13 -0.77920 -0.00348 0.00000 -0.08448 -0.08389 -0.86309 D14 -3.05846 0.00036 0.00000 -0.04544 -0.04525 -3.10371 D15 0.84475 -0.00279 0.00000 -0.04544 -0.04539 0.79936 D16 -1.03136 0.00940 0.00000 0.00241 0.00145 -1.02990 D17 -3.09715 0.00419 0.00000 -0.01381 -0.01409 -3.11124 D18 0.26469 0.00026 0.00000 0.01584 0.01547 0.28016 D19 1.88134 0.00873 0.00000 -0.00030 -0.00112 1.88022 D20 -0.18445 0.00352 0.00000 -0.01652 -0.01667 -0.20112 D21 -3.10579 -0.00041 0.00000 0.01313 0.01289 -3.09290 D22 -3.06848 -0.00037 0.00000 -0.05881 -0.05897 -3.12745 D23 -0.94195 -0.00111 0.00000 -0.02071 -0.02063 -0.96258 D24 1.59189 -0.00425 0.00000 -0.04921 -0.04939 1.54250 D25 -1.20549 -0.00319 0.00000 -0.08223 -0.08243 -1.28793 D26 0.92104 -0.00393 0.00000 -0.04414 -0.04409 0.87695 D27 -2.82831 -0.00707 0.00000 -0.07264 -0.07285 -2.90116 D28 1.00797 0.00211 0.00000 -0.03877 -0.03854 0.96943 D29 3.13451 0.00137 0.00000 -0.00067 -0.00021 3.13430 D30 -0.61484 -0.00177 0.00000 -0.02917 -0.02896 -0.64381 D31 1.20649 0.00012 0.00000 -0.09871 -0.09891 1.10758 D32 -1.81602 0.00239 0.00000 -0.06685 -0.06698 -1.88300 D33 -0.13222 -0.00604 0.00000 -0.03806 -0.03804 -0.17026 D34 3.12846 -0.00377 0.00000 -0.00620 -0.00611 3.12235 D35 -2.70617 -0.00266 0.00000 -0.11038 -0.11046 -2.81663 D36 0.55451 -0.00039 0.00000 -0.07852 -0.07853 0.47597 D37 -0.99926 0.00724 0.00000 -0.00492 -0.00452 -1.00378 D38 0.16814 0.00121 0.00000 0.04862 0.04828 0.21642 D39 -3.12895 0.00677 0.00000 0.00414 0.00403 -3.12491 D40 2.02336 0.00494 0.00000 -0.03644 -0.03602 1.98734 D41 -3.09242 -0.00109 0.00000 0.01710 0.01678 -3.07564 D42 -0.10633 0.00447 0.00000 -0.02737 -0.02746 -0.13379 Item Value Threshold Converged? Maximum Force 0.031887 0.000450 NO RMS Force 0.006453 0.000300 NO Maximum Displacement 0.196257 0.001800 NO RMS Displacement 0.062401 0.001200 NO Predicted change in Energy=-1.101094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113127 2.272757 -4.327221 2 6 0 -1.827223 0.928110 -4.118367 3 6 0 -2.538832 0.051622 -3.331853 4 6 0 -1.196858 2.755925 -2.196193 5 6 0 -1.909752 1.838365 -1.426285 6 6 0 -1.588360 0.524024 -1.173737 7 1 0 -1.455837 2.837435 -4.959938 8 1 0 -0.854959 0.596094 -4.437797 9 1 0 -2.884599 2.152144 -1.096971 10 1 0 -0.637820 0.081720 -1.388429 11 1 0 -2.253119 -0.066025 -0.567351 12 1 0 -3.041881 2.719263 -4.039926 13 1 0 -2.224680 -0.968057 -3.208518 14 1 0 -3.534307 0.252271 -2.989475 15 1 0 -0.210685 2.520793 -2.545862 16 1 0 -1.404856 3.801651 -2.052778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390481 0.000000 3 C 2.470916 1.375944 0.000000 4 C 2.369448 2.726357 3.225503 0.000000 5 C 2.940322 2.843006 2.686891 1.393877 0.000000 6 C 3.643887 2.981810 2.405000 2.485975 1.376432 7 H 1.072949 2.119361 3.403570 2.777049 3.700120 8 H 2.099146 1.075903 2.086861 3.131542 3.424183 9 H 3.323286 3.427118 3.086494 2.102691 1.075747 10 H 3.951414 3.095742 2.718759 2.848926 2.169112 11 H 4.430139 3.712063 2.781717 3.425233 2.117161 12 H 1.069808 2.165589 2.805482 2.608602 2.981412 13 H 3.430279 2.140384 1.074080 3.993652 3.339392 14 H 2.809214 2.155293 1.071659 3.515857 2.756526 15 H 2.618024 2.760907 3.483512 1.072424 2.146157 16 H 2.830593 3.564028 4.121244 1.075813 2.121769 6 7 8 9 10 6 C 0.000000 7 H 4.439003 0.000000 8 H 3.346215 2.378507 0.000000 9 H 2.082523 4.175344 4.207356 0.000000 10 H 1.070164 4.584626 3.100060 3.069140 0.000000 11 H 1.075996 5.325464 4.168166 2.366335 1.818018 12 H 3.891893 1.837368 3.073886 3.001223 4.445962 13 H 2.602219 4.259150 2.415331 3.824889 2.633036 14 H 2.675344 3.858216 3.065086 2.759204 3.313921 15 H 2.787077 2.734672 2.774702 3.063495 2.733345 16 H 3.398415 3.063314 4.033150 2.413312 3.855852 11 12 13 14 15 11 H 0.000000 12 H 4.520924 0.000000 13 H 2.791099 3.867219 0.000000 14 H 2.758522 2.726165 1.803414 0.000000 15 H 3.844174 3.207380 4.082568 4.048388 0.000000 16 H 4.229062 2.792879 4.975737 4.243826 1.819278 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 1.697870 -0.610307 0.228169 2 6 0 1.272587 0.586507 -0.337700 3 6 0 0.455904 1.525697 0.248962 4 6 0 -0.433732 -1.537225 -0.231589 5 6 0 -1.239671 -0.556455 0.344123 6 6 0 -1.707677 0.597493 -0.242342 7 1 0 2.325756 -1.252537 -0.358790 8 1 0 1.431765 0.691991 -1.396522 9 1 0 -1.410831 -0.644817 1.402484 10 1 0 -1.664523 0.803243 -1.291655 11 1 0 -2.312366 1.268838 0.341964 12 1 0 1.581435 -0.833451 1.267948 13 1 0 0.156995 2.412216 -0.278660 14 1 0 0.258393 1.549903 1.301985 15 1 0 -0.232824 -1.525140 -1.284956 16 1 0 -0.405500 -2.504505 0.238462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413708 3.3742505 2.2160537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2081316317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589773716 A.U. after 14 cycles Convg = 0.4019D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018339535 -0.006523343 0.039528129 2 6 -0.009496783 -0.012155317 -0.005494174 3 6 0.010099843 0.001235954 0.004975425 4 6 -0.007834759 -0.008141399 -0.008876178 5 6 0.011663473 0.004059088 0.015086997 6 6 -0.018375501 0.012183506 -0.025144554 7 1 -0.003012493 0.003261592 0.000647067 8 1 -0.001292295 -0.001227971 -0.005117201 9 1 0.001058800 0.002598175 0.005019716 10 1 0.002956875 0.004568345 -0.000829690 11 1 0.001573754 0.000030937 -0.001409762 12 1 -0.004133171 -0.002921422 -0.006483921 13 1 -0.000019143 0.000297106 -0.005746666 14 1 -0.000887393 0.003022316 -0.003219333 15 1 0.002183304 0.000637835 0.005116192 16 1 -0.002824046 -0.000925401 -0.008052047 ------------------------------------------------------------------- Cartesian Forces: Max 0.039528129 RMS 0.009559152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024033941 RMS 0.004481625 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 0.00905 0.01085 0.01981 0.02190 Eigenvalues --- 0.02237 0.02328 0.02415 0.02543 0.02925 Eigenvalues --- 0.03075 0.03144 0.03607 0.04187 0.06714 Eigenvalues --- 0.07034 0.09266 0.09787 0.10401 0.11568 Eigenvalues --- 0.11793 0.12582 0.13496 0.13786 0.15652 Eigenvalues --- 0.15865 0.19041 0.21845 0.36030 0.36030 Eigenvalues --- 0.36031 0.36040 0.36058 0.36058 0.36060 Eigenvalues --- 0.36082 0.36369 0.36382 0.41388 0.45023 Eigenvalues --- 0.47093 0.479511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D8 D31 R7 A25 1 0.28015 0.21375 0.20203 -0.20165 -0.19749 D22 D17 D10 D32 D35 1 0.19654 0.18901 0.18679 0.18465 0.18418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03648 0.07157 0.01286 -0.04908 2 R2 -0.66692 -0.07505 -0.01963 0.00905 3 R3 0.00143 -0.00013 -0.02461 0.01085 4 R4 0.00098 0.00076 -0.00048 0.01981 5 R5 -0.03914 -0.08617 0.00056 0.02190 6 R6 -0.00005 0.00090 -0.00003 0.02237 7 R7 0.64102 -0.20165 0.00159 0.02328 8 R8 -0.00200 -0.00154 0.00080 0.02415 9 R9 -0.00183 0.00212 -0.00461 0.02543 10 R10 -0.03882 0.09048 -0.00039 0.02925 11 R11 -0.00179 0.00240 -0.00191 0.03075 12 R12 -0.00191 0.00038 0.00270 0.03144 13 R13 0.03852 -0.06094 -0.00560 0.03607 14 R14 -0.00006 0.00054 -0.00242 0.04187 15 R15 0.00099 0.00270 -0.00456 0.06714 16 R16 0.00158 -0.00262 -0.00526 0.07034 17 A1 0.07220 0.14712 0.00202 0.09266 18 A2 0.00577 -0.04256 0.00356 0.09787 19 A3 -0.00262 0.00876 0.00346 0.10401 20 A4 -0.02143 -0.04726 -0.00269 0.11568 21 A5 0.00154 0.04420 0.00596 0.11793 22 A6 -0.01256 0.00048 -0.00040 0.12582 23 A7 0.00913 -0.02731 -0.00596 0.13496 24 A8 -0.00349 -0.00133 -0.00264 0.13786 25 A9 -0.00681 0.02171 -0.00011 0.15652 26 A10 -0.08560 -0.14412 -0.00068 0.15865 27 A11 -0.00499 0.05632 -0.01337 0.19041 28 A12 0.00509 -0.02422 -0.00804 0.21845 29 A13 0.02732 0.05294 0.00029 0.36030 30 A14 -0.00533 -0.06077 0.00017 0.36030 31 A15 0.01485 0.00671 0.00010 0.36031 32 A16 -0.08301 0.11705 -0.00022 0.36040 33 A17 -0.00954 0.06363 -0.00078 0.36058 34 A18 0.02245 -0.03886 0.00021 0.36058 35 A19 0.00230 -0.01964 -0.00009 0.36060 36 A20 0.01410 -0.05179 -0.00239 0.36082 37 A21 0.01263 -0.01278 0.00017 0.36369 38 A22 0.00292 0.00031 0.00161 0.36382 39 A23 -0.00086 -0.00420 -0.00706 0.41388 40 A24 -0.00271 0.00593 0.00234 0.45023 41 A25 0.06967 -0.19749 -0.00107 0.47093 42 A26 0.00263 -0.02342 0.00809 0.47951 43 A27 -0.02175 0.04633 0.000001000.00000 44 A28 -0.00416 -0.03669 0.000001000.00000 45 A29 0.00810 0.06104 0.000001000.00000 46 A30 -0.01283 0.00877 0.000001000.00000 47 D1 0.06418 0.11664 0.000001000.00000 48 D2 0.07140 0.15016 0.000001000.00000 49 D3 0.04133 0.09823 0.000001000.00000 50 D4 0.04855 0.13176 0.000001000.00000 51 D5 -0.01456 -0.09512 0.000001000.00000 52 D6 -0.00734 -0.06159 0.000001000.00000 53 D7 0.00031 0.28015 0.000001000.00000 54 D8 0.04224 0.21375 0.000001000.00000 55 D9 0.08607 0.17878 0.000001000.00000 56 D10 -0.08515 0.18679 0.000001000.00000 57 D11 -0.04321 0.12039 0.000001000.00000 58 D12 0.00061 0.08542 0.000001000.00000 59 D13 -0.04187 0.17485 0.000001000.00000 60 D14 0.00007 0.10845 0.000001000.00000 61 D15 0.04389 0.07347 0.000001000.00000 62 D16 0.07993 0.18409 0.000001000.00000 63 D17 0.07219 0.18901 0.000001000.00000 64 D18 -0.00458 -0.00612 0.000001000.00000 65 D19 0.07309 0.14788 0.000001000.00000 66 D20 0.06536 0.15281 0.000001000.00000 67 D21 -0.01141 -0.04233 0.000001000.00000 68 D22 -0.00370 0.19654 0.000001000.00000 69 D23 0.03716 0.07892 0.000001000.00000 70 D24 0.08799 0.11773 0.000001000.00000 71 D25 -0.08025 0.15319 0.000001000.00000 72 D26 -0.03939 0.03557 0.000001000.00000 73 D27 0.01144 0.07438 0.000001000.00000 74 D28 -0.04114 0.13684 0.000001000.00000 75 D29 -0.00028 0.01922 0.000001000.00000 76 D30 0.05055 0.05803 0.000001000.00000 77 D31 -0.07874 0.20203 0.000001000.00000 78 D32 -0.07302 0.18465 0.000001000.00000 79 D33 0.00562 -0.00540 0.000001000.00000 80 D34 0.01133 -0.02277 0.000001000.00000 81 D35 -0.06205 0.18418 0.000001000.00000 82 D36 -0.05634 0.16680 0.000001000.00000 83 D37 -0.06580 0.14170 0.000001000.00000 84 D38 0.01612 -0.06095 0.000001000.00000 85 D39 -0.04006 0.14505 0.000001000.00000 86 D40 -0.07136 0.15827 0.000001000.00000 87 D41 0.01056 -0.04438 0.000001000.00000 88 D42 -0.04562 0.16161 0.000001000.00000 RFO step: Lambda0=3.167248305D-03 Lambda=-2.90993330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.04045435 RMS(Int)= 0.00827147 Iteration 2 RMS(Cart)= 0.01262128 RMS(Int)= 0.00040107 Iteration 3 RMS(Cart)= 0.00002800 RMS(Int)= 0.00040065 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00362 0.00000 -0.01044 -0.01010 2.61753 R2 6.88595 -0.02403 0.00000 -0.27961 -0.27996 6.60599 R3 2.02758 -0.00051 0.00000 -0.00057 -0.00057 2.02701 R4 2.02164 0.00063 0.00000 0.00128 0.00128 2.02293 R5 2.60016 -0.00850 0.00000 0.00168 0.00171 2.60187 R6 2.03316 0.00073 0.00000 0.00138 0.00138 2.03454 R7 6.09532 -0.00032 0.00000 0.03452 0.03458 6.12990 R8 2.02972 -0.00095 0.00000 -0.00137 -0.00137 2.02835 R9 2.02514 0.00036 0.00000 0.00070 0.00070 2.02585 R10 2.63405 -0.00199 0.00000 -0.02395 -0.02392 2.61012 R11 2.02659 0.00020 0.00000 -0.00045 -0.00045 2.02614 R12 2.03299 -0.00143 0.00000 -0.00261 -0.00261 2.03038 R13 2.60108 -0.00669 0.00000 -0.00115 -0.00081 2.60027 R14 2.03287 0.00134 0.00000 0.00224 0.00224 2.03510 R15 2.02232 0.00090 0.00000 0.00142 0.00142 2.02374 R16 2.03334 -0.00178 0.00000 -0.00315 -0.00315 2.03019 A1 0.89734 0.01075 0.00000 0.03126 0.03139 0.92874 A2 2.06185 -0.00273 0.00000 0.00628 0.00563 2.06748 A3 2.14335 0.00073 0.00000 -0.00853 -0.00898 2.13436 A4 2.31133 -0.00042 0.00000 0.01994 0.02010 2.33143 A5 1.66385 -0.00163 0.00000 -0.00817 -0.00829 1.65556 A6 2.06070 0.00031 0.00000 -0.00683 -0.00696 2.05373 A7 2.20872 -0.00389 0.00000 -0.01409 -0.01360 2.19513 A8 2.02599 0.00057 0.00000 0.00141 0.00117 2.02716 A9 2.02695 0.00305 0.00000 0.00833 0.00783 2.03478 A10 0.99084 -0.00518 0.00000 -0.00651 -0.00623 0.98461 A11 2.11661 0.00342 0.00000 -0.00421 -0.00441 2.11220 A12 2.14572 -0.00449 0.00000 -0.01814 -0.01842 2.12729 A13 2.25729 0.00776 0.00000 0.04838 0.04773 2.30502 A14 1.68807 -0.00325 0.00000 0.00151 0.00122 1.68930 A15 1.99627 0.00081 0.00000 0.00778 0.00611 2.00238 A16 0.96402 0.00861 0.00000 0.00906 0.00965 0.97367 A17 1.65486 -0.00167 0.00000 -0.01605 -0.01622 1.63864 A18 2.46780 -0.00292 0.00000 -0.00661 -0.00708 2.46072 A19 2.10143 0.00105 0.00000 0.00283 0.00271 2.10414 A20 2.05709 -0.00515 0.00000 0.00671 0.00657 2.06366 A21 2.02014 0.00249 0.00000 0.00331 0.00307 2.02321 A22 2.22750 -0.00311 0.00000 -0.01860 -0.01912 2.20838 A23 2.02701 0.00089 0.00000 0.00469 0.00421 2.03123 A24 2.01967 0.00182 0.00000 0.00686 0.00643 2.02610 A25 0.86233 -0.00257 0.00000 0.04854 0.04892 0.91124 A26 1.72404 -0.00412 0.00000 -0.01727 -0.01659 1.70745 A27 2.29416 0.00435 0.00000 0.01451 0.01412 2.30829 A28 2.17153 -0.00562 0.00000 -0.01883 -0.01963 2.15190 A29 2.07463 0.00440 0.00000 0.00300 0.00217 2.07679 A30 2.02101 0.00128 0.00000 0.00492 0.00457 2.02559 D1 0.97094 0.00061 0.00000 -0.04605 -0.04694 0.92400 D2 -1.93929 0.00153 0.00000 -0.02432 -0.02520 -1.96449 D3 3.12664 0.00293 0.00000 -0.02070 -0.02068 3.10596 D4 0.21641 0.00385 0.00000 0.00104 0.00105 0.21746 D5 -0.21775 -0.00682 0.00000 -0.07399 -0.07416 -0.29191 D6 -3.12798 -0.00590 0.00000 -0.05226 -0.05243 3.10278 D7 -3.10474 0.00049 0.00000 -0.04153 -0.04166 3.13679 D8 0.93782 0.00314 0.00000 -0.00852 -0.00854 0.92928 D9 -1.44229 0.00182 0.00000 -0.00898 -0.00881 -1.45110 D10 1.51956 -0.00474 0.00000 -0.06330 -0.06356 1.45600 D11 -0.72107 -0.00209 0.00000 -0.03028 -0.03043 -0.75150 D12 -3.10118 -0.00340 0.00000 -0.03074 -0.03070 -3.13188 D13 -0.86309 -0.00249 0.00000 -0.06165 -0.06161 -0.92469 D14 -3.10371 0.00017 0.00000 -0.02863 -0.02849 -3.13220 D15 0.79936 -0.00115 0.00000 -0.02909 -0.02875 0.77061 D16 -1.02990 0.00812 0.00000 0.05561 0.05510 -0.97481 D17 -3.11124 0.00160 0.00000 -0.00397 -0.00382 -3.11506 D18 0.28016 0.00281 0.00000 0.06775 0.06732 0.34748 D19 1.88022 0.00691 0.00000 0.03306 0.03249 1.91271 D20 -0.20112 0.00040 0.00000 -0.02652 -0.02643 -0.22755 D21 -3.09290 0.00160 0.00000 0.04520 0.04471 -3.04819 D22 -3.12745 0.00031 0.00000 -0.02356 -0.02315 3.13258 D23 -0.96258 -0.00021 0.00000 -0.01076 -0.01069 -0.97327 D24 1.54250 -0.00322 0.00000 -0.05047 -0.05042 1.49207 D25 -1.28793 -0.00200 0.00000 -0.05564 -0.05571 -1.34364 D26 0.87695 -0.00252 0.00000 -0.04284 -0.04325 0.83370 D27 -2.90116 -0.00553 0.00000 -0.08255 -0.08299 -2.98415 D28 0.96943 0.00188 0.00000 -0.00211 -0.00141 0.96802 D29 3.13430 0.00136 0.00000 0.01069 0.01105 -3.13783 D30 -0.64381 -0.00166 0.00000 -0.02902 -0.02868 -0.67249 D31 1.10758 -0.00328 0.00000 -0.11393 -0.11345 0.99413 D32 -1.88300 -0.00014 0.00000 -0.05595 -0.05570 -1.93870 D33 -0.17026 -0.00696 0.00000 -0.09526 -0.09516 -0.26542 D34 3.12235 -0.00382 0.00000 -0.03728 -0.03741 3.08494 D35 -2.81663 -0.00407 0.00000 -0.12456 -0.12428 -2.94091 D36 0.47597 -0.00093 0.00000 -0.06658 -0.06653 0.40945 D37 -1.00378 0.00676 0.00000 0.05137 0.05181 -0.95198 D38 0.21642 0.00371 0.00000 0.09488 0.09456 0.31098 D39 -3.12491 0.00426 0.00000 0.02831 0.02797 -3.09694 D40 1.98734 0.00357 0.00000 -0.00655 -0.00596 1.98138 D41 -3.07564 0.00052 0.00000 0.03696 0.03679 -3.03885 D42 -0.13379 0.00107 0.00000 -0.02961 -0.02979 -0.16358 Item Value Threshold Converged? Maximum Force 0.024034 0.000450 NO RMS Force 0.004482 0.000300 NO Maximum Displacement 0.154185 0.001800 NO RMS Displacement 0.048392 0.001200 NO Predicted change in Energy=-1.267273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097232 2.252759 -4.255311 2 6 0 -1.815229 0.905408 -4.101295 3 6 0 -2.514125 0.022250 -3.309277 4 6 0 -1.192901 2.769196 -2.199806 5 6 0 -1.904980 1.879418 -1.419421 6 6 0 -1.629642 0.542922 -1.242336 7 1 0 -1.453224 2.841721 -4.878965 8 1 0 -0.850389 0.579640 -4.450726 9 1 0 -2.863099 2.216973 -1.061871 10 1 0 -0.680121 0.103111 -1.470020 11 1 0 -2.291231 -0.049349 -0.637607 12 1 0 -3.039693 2.675522 -3.974279 13 1 0 -2.213201 -1.004801 -3.227384 14 1 0 -3.515853 0.223289 -2.984660 15 1 0 -0.209328 2.522668 -2.548225 16 1 0 -1.406647 3.817365 -2.099518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385136 0.000000 3 C 2.458444 1.376850 0.000000 4 C 2.304261 2.734347 3.243805 0.000000 5 C 2.866812 2.854680 2.718765 1.381217 0.000000 6 C 3.495740 2.887816 2.307738 2.462476 1.376006 7 H 1.072645 2.117812 3.396888 2.692753 3.619192 8 H 2.095741 1.076635 2.093229 3.158814 3.462715 9 H 3.284188 3.472223 3.160605 2.095092 1.076929 10 H 3.793024 2.975862 2.598649 2.811323 2.158265 11 H 4.292448 3.624261 2.681907 3.404554 2.116735 12 H 1.070486 2.156096 2.785373 2.562844 2.906657 13 H 3.417862 2.137990 1.073358 4.042274 3.417960 14 H 2.783125 2.145759 1.072032 3.534649 2.790636 15 H 2.559526 2.757983 3.484735 1.072187 2.136166 16 H 2.751789 3.557182 4.134359 1.074432 2.113411 6 7 8 9 10 6 C 0.000000 7 H 4.305888 0.000000 8 H 3.301871 2.379876 0.000000 9 H 2.087206 4.116827 4.268044 0.000000 10 H 1.070917 4.440561 3.023356 3.066006 0.000000 11 H 1.074329 5.200929 4.124504 2.375552 1.819844 12 H 3.741623 1.833839 3.068025 2.953570 4.296068 13 H 2.583874 4.254530 2.421627 3.935942 2.581885 14 H 2.587595 3.833930 3.062847 2.845695 3.217134 15 H 2.764423 2.661094 2.793891 3.056991 2.690433 16 H 3.392118 2.946078 4.039860 2.399837 3.836638 11 12 13 14 15 11 H 0.000000 12 H 4.372471 0.000000 13 H 2.761507 3.845221 0.000000 14 H 2.661332 2.686917 1.806661 0.000000 15 H 3.821001 3.173005 4.113369 4.051015 0.000000 16 H 4.227428 2.735941 5.017559 4.260235 1.819657 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 1.556949 -0.757197 0.249616 2 6 0 1.316136 0.481743 -0.321032 3 6 0 0.574571 1.496425 0.241298 4 6 0 -0.566320 -1.500159 -0.249743 5 6 0 -1.295089 -0.475754 0.322318 6 6 0 -1.557580 0.753952 -0.236531 7 1 0 2.125674 -1.475200 -0.308588 8 1 0 1.538043 0.571856 -1.370689 9 1 0 -1.525345 -0.579020 1.369264 10 1 0 -1.459418 0.956950 -1.283441 11 1 0 -2.105627 1.479602 0.335535 12 1 0 1.404326 -0.945990 1.292211 13 1 0 0.416314 2.420739 -0.280903 14 1 0 0.376429 1.536538 1.294096 15 1 0 -0.344327 -1.491472 -1.298661 16 1 0 -0.598075 -2.468062 0.215615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4970356 3.5527702 2.2738233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0356910563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601921006 A.U. after 14 cycles Convg = 0.3880D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013919943 -0.005733424 0.030388674 2 6 -0.003834889 -0.006413976 -0.007521867 3 6 0.006862933 0.002715639 0.011234736 4 6 -0.004368574 -0.005314884 -0.009219450 5 6 0.003452638 0.003961578 0.013410024 6 6 -0.013807717 0.004265569 -0.024456242 7 1 -0.002803043 0.002881857 -0.000202081 8 1 -0.001482758 -0.001348110 -0.003867999 9 1 0.001641020 0.001701982 0.004250596 10 1 0.002379187 0.003566831 0.001230512 11 1 0.001721757 -0.000711159 0.000143851 12 1 -0.003004471 -0.002022826 -0.005522637 13 1 -0.000147646 -0.000185463 -0.004444881 14 1 -0.000945149 0.001613721 -0.002975572 15 1 0.002064249 0.001091298 0.004394246 16 1 -0.001647479 -0.000068632 -0.006841910 ------------------------------------------------------------------- Cartesian Forces: Max 0.030388674 RMS 0.007667921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018816295 RMS 0.003133263 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04969 0.00945 0.01111 0.02047 0.02221 Eigenvalues --- 0.02246 0.02434 0.02479 0.02707 0.02870 Eigenvalues --- 0.03116 0.03222 0.03590 0.04309 0.06625 Eigenvalues --- 0.06922 0.09147 0.09545 0.09961 0.11701 Eigenvalues --- 0.12188 0.12483 0.13356 0.13794 0.15574 Eigenvalues --- 0.15728 0.19345 0.21743 0.36030 0.36030 Eigenvalues --- 0.36031 0.36040 0.36058 0.36058 0.36060 Eigenvalues --- 0.36084 0.36369 0.36383 0.41955 0.45059 Eigenvalues --- 0.47116 0.479701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D8 D22 D31 A25 1 0.27422 0.21067 0.20435 0.20186 -0.20115 D17 D16 D35 D32 D10 1 0.19313 0.19155 0.18715 0.18548 0.18245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03623 0.06900 0.00593 -0.04969 2 R2 -0.66546 -0.06006 -0.00715 0.00945 3 R3 0.00153 -0.00057 -0.02304 0.01111 4 R4 0.00117 0.00063 -0.00015 0.02047 5 R5 -0.03742 -0.08953 0.00088 0.02221 6 R6 -0.00001 0.00097 0.00005 0.02246 7 R7 0.64651 -0.17592 -0.00071 0.02434 8 R8 -0.00190 -0.00196 0.00223 0.02479 9 R9 -0.00166 0.00198 -0.00644 0.02707 10 R10 -0.03812 0.08398 0.00428 0.02870 11 R11 -0.00165 0.00220 0.00463 0.03116 12 R12 -0.00187 -0.00019 -0.00153 0.03222 13 R13 0.03644 -0.06626 -0.00329 0.03590 14 R14 0.00000 0.00086 -0.00215 0.04309 15 R15 0.00118 0.00282 -0.00364 0.06625 16 R16 0.00158 -0.00312 -0.00344 0.06922 17 A1 0.07418 0.14989 0.00062 0.09147 18 A2 0.00478 -0.04812 0.00265 0.09545 19 A3 -0.00408 0.00728 0.00267 0.09961 20 A4 -0.02010 -0.05254 0.00326 0.11701 21 A5 0.00201 0.04606 0.00020 0.12188 22 A6 -0.01352 -0.00027 0.00024 0.12483 23 A7 0.00434 -0.01951 -0.00302 0.13356 24 A8 0.00023 -0.00704 -0.00102 0.13794 25 A9 -0.00542 0.01877 0.00036 0.15574 26 A10 -0.08218 -0.14541 -0.00059 0.15728 27 A11 -0.00355 0.05780 -0.00463 0.19345 28 A12 0.00675 -0.01795 -0.00542 0.21743 29 A13 0.02512 0.05163 0.00008 0.36030 30 A14 -0.00544 -0.06240 -0.00003 0.36030 31 A15 0.01501 0.01110 0.00002 0.36031 32 A16 -0.07925 0.12070 0.00018 0.36040 33 A17 -0.00738 0.06111 -0.00014 0.36058 34 A18 0.02024 -0.03851 -0.00012 0.36058 35 A19 0.00400 -0.01766 -0.00016 0.36060 36 A20 0.00948 -0.05118 -0.00086 0.36084 37 A21 0.01331 -0.01090 0.00011 0.36369 38 A22 0.00137 0.00626 0.00065 0.36383 39 A23 -0.00246 -0.00607 0.00371 0.41955 40 A24 0.00036 0.00256 0.00099 0.45059 41 A25 0.07258 -0.20115 -0.00234 0.47116 42 A26 0.00309 -0.02438 0.00287 0.47970 43 A27 -0.02053 0.03961 0.000001000.00000 44 A28 -0.00653 -0.02893 0.000001000.00000 45 A29 0.00739 0.06177 0.000001000.00000 46 A30 -0.01383 0.01375 0.000001000.00000 47 D1 0.06356 0.11915 0.000001000.00000 48 D2 0.06845 0.15332 0.000001000.00000 49 D3 0.04599 0.09947 0.000001000.00000 50 D4 0.05088 0.13364 0.000001000.00000 51 D5 -0.01435 -0.08817 0.000001000.00000 52 D6 -0.00946 -0.05401 0.000001000.00000 53 D7 0.00036 0.27422 0.000001000.00000 54 D8 0.04089 0.21067 0.000001000.00000 55 D9 0.08461 0.17621 0.000001000.00000 56 D10 -0.08483 0.18245 0.000001000.00000 57 D11 -0.04429 0.11889 0.000001000.00000 58 D12 -0.00058 0.08444 0.000001000.00000 59 D13 -0.04116 0.17425 0.000001000.00000 60 D14 -0.00063 0.11069 0.000001000.00000 61 D15 0.04309 0.07624 0.000001000.00000 62 D16 0.07401 0.19155 0.000001000.00000 63 D17 0.06531 0.19313 0.000001000.00000 64 D18 -0.00614 -0.00152 0.000001000.00000 65 D19 0.06984 0.15391 0.000001000.00000 66 D20 0.06114 0.15550 0.000001000.00000 67 D21 -0.01031 -0.03916 0.000001000.00000 68 D22 -0.00405 0.20435 0.000001000.00000 69 D23 0.03762 0.08727 0.000001000.00000 70 D24 0.08622 0.12462 0.000001000.00000 71 D25 -0.08396 0.15093 0.000001000.00000 72 D26 -0.04229 0.03385 0.000001000.00000 73 D27 0.00631 0.07121 0.000001000.00000 74 D28 -0.04135 0.13730 0.000001000.00000 75 D29 0.00031 0.02023 0.000001000.00000 76 D30 0.04892 0.05758 0.000001000.00000 77 D31 -0.07465 0.20186 0.000001000.00000 78 D32 -0.07034 0.18548 0.000001000.00000 79 D33 0.00631 -0.00530 0.000001000.00000 80 D34 0.01062 -0.02169 0.000001000.00000 81 D35 -0.06084 0.18715 0.000001000.00000 82 D36 -0.05653 0.17076 0.000001000.00000 83 D37 -0.06377 0.13682 0.000001000.00000 84 D38 0.01568 -0.06019 0.000001000.00000 85 D39 -0.04491 0.15307 0.000001000.00000 86 D40 -0.06836 0.15227 0.000001000.00000 87 D41 0.01108 -0.04474 0.000001000.00000 88 D42 -0.04950 0.16852 0.000001000.00000 RFO step: Lambda0=6.981894947D-04 Lambda=-2.10834496D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03751514 RMS(Int)= 0.00776435 Iteration 2 RMS(Cart)= 0.01191530 RMS(Int)= 0.00032996 Iteration 3 RMS(Cart)= 0.00002254 RMS(Int)= 0.00032953 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61753 0.00321 0.00000 -0.00139 -0.00131 2.61622 R2 6.60599 -0.01882 0.00000 -0.27376 -0.27390 6.33209 R3 2.02701 0.00002 0.00000 0.00079 0.00079 2.02780 R4 2.02293 0.00040 0.00000 0.00125 0.00125 2.02418 R5 2.60187 -0.00121 0.00000 0.00622 0.00637 2.60823 R6 2.03454 0.00033 0.00000 0.00078 0.00078 2.03533 R7 6.12990 -0.00356 0.00000 -0.06718 -0.06723 6.06267 R8 2.02835 -0.00020 0.00000 0.00015 0.00015 2.02850 R9 2.02585 0.00028 0.00000 0.00095 0.00095 2.02680 R10 2.61012 0.00403 0.00000 0.00073 0.00087 2.61099 R11 2.02614 0.00021 0.00000 0.00022 0.00022 2.02636 R12 2.03038 -0.00038 0.00000 -0.00024 -0.00024 2.03015 R13 2.60027 0.00076 0.00000 0.00847 0.00855 2.60882 R14 2.03510 0.00048 0.00000 0.00066 0.00066 2.03576 R15 2.02374 0.00038 0.00000 0.00080 0.00080 2.02454 R16 2.03019 -0.00059 0.00000 -0.00097 -0.00097 2.02922 A1 0.92874 0.00456 0.00000 0.01754 0.01736 0.94609 A2 2.06748 0.00012 0.00000 0.01113 0.01051 2.07799 A3 2.13436 -0.00066 0.00000 -0.01463 -0.01521 2.11916 A4 2.33143 0.00141 0.00000 0.02850 0.02846 2.35989 A5 1.65556 -0.00053 0.00000 0.00074 0.00081 1.65637 A6 2.05373 -0.00087 0.00000 -0.01052 -0.01106 2.04267 A7 2.19513 -0.00478 0.00000 -0.02894 -0.02865 2.16647 A8 2.02716 0.00203 0.00000 0.01189 0.01158 2.03874 A9 2.03478 0.00244 0.00000 0.01105 0.01066 2.04544 A10 0.98461 -0.00289 0.00000 -0.00521 -0.00500 0.97961 A11 2.11220 0.00206 0.00000 -0.00010 -0.00030 2.11190 A12 2.12729 -0.00286 0.00000 -0.01861 -0.01883 2.10846 A13 2.30502 0.00501 0.00000 0.04663 0.04632 2.35134 A14 1.68930 -0.00191 0.00000 -0.00286 -0.00329 1.68600 A15 2.00238 0.00030 0.00000 0.00183 0.00056 2.00294 A16 0.97367 0.00287 0.00000 0.00073 0.00138 0.97505 A17 1.63864 -0.00033 0.00000 -0.00169 -0.00193 1.63670 A18 2.46072 -0.00140 0.00000 -0.00633 -0.00646 2.45426 A19 2.10414 0.00005 0.00000 -0.00450 -0.00456 2.09958 A20 2.06366 -0.00110 0.00000 0.01017 0.00998 2.07364 A21 2.02321 0.00061 0.00000 -0.00144 -0.00137 2.02184 A22 2.20838 -0.00476 0.00000 -0.03458 -0.03507 2.17330 A23 2.03123 0.00212 0.00000 0.01275 0.01248 2.04370 A24 2.02610 0.00217 0.00000 0.01328 0.01292 2.03903 A25 0.91124 -0.00068 0.00000 0.03147 0.03148 0.94272 A26 1.70745 -0.00253 0.00000 -0.01193 -0.01132 1.69612 A27 2.30829 0.00341 0.00000 0.03043 0.03006 2.33835 A28 2.15190 -0.00358 0.00000 -0.02300 -0.02368 2.12822 A29 2.07679 0.00276 0.00000 0.00629 0.00516 2.08195 A30 2.02559 0.00041 0.00000 0.00019 -0.00046 2.02513 D1 0.92400 -0.00119 0.00000 -0.05050 -0.05103 0.87297 D2 -1.96449 -0.00015 0.00000 -0.02410 -0.02454 -1.98903 D3 3.10596 0.00115 0.00000 -0.01822 -0.01830 3.08766 D4 0.21746 0.00219 0.00000 0.00818 0.00819 0.22565 D5 -0.29191 -0.00538 0.00000 -0.08343 -0.08338 -0.37529 D6 3.10278 -0.00434 0.00000 -0.05703 -0.05689 3.04589 D7 3.13679 0.00039 0.00000 -0.02017 -0.02040 3.11638 D8 0.92928 0.00269 0.00000 0.01273 0.01290 0.94218 D9 -1.45110 0.00172 0.00000 -0.00525 -0.00504 -1.45613 D10 1.45600 -0.00288 0.00000 -0.03404 -0.03436 1.42165 D11 -0.75150 -0.00058 0.00000 -0.00114 -0.00105 -0.75255 D12 -3.13188 -0.00154 0.00000 -0.01912 -0.01899 3.13232 D13 -0.92469 -0.00214 0.00000 -0.04841 -0.04868 -0.97338 D14 -3.13220 0.00016 0.00000 -0.01550 -0.01538 3.13561 D15 0.77061 -0.00081 0.00000 -0.03349 -0.03332 0.73729 D16 -0.97481 0.00524 0.00000 0.05632 0.05631 -0.91849 D17 -3.11506 0.00072 0.00000 0.00022 0.00045 -3.11462 D18 0.34748 0.00255 0.00000 0.06364 0.06341 0.41090 D19 1.91271 0.00414 0.00000 0.02990 0.02982 1.94253 D20 -0.22755 -0.00038 0.00000 -0.02621 -0.02605 -0.25359 D21 -3.04819 0.00144 0.00000 0.03722 0.03692 -3.01126 D22 3.13258 0.00039 0.00000 -0.01261 -0.01222 3.12036 D23 -0.97327 -0.00041 0.00000 -0.01729 -0.01704 -0.99031 D24 1.49207 -0.00199 0.00000 -0.03449 -0.03442 1.45765 D25 -1.34364 -0.00123 0.00000 -0.03847 -0.03854 -1.38218 D26 0.83370 -0.00203 0.00000 -0.04316 -0.04336 0.79033 D27 -2.98415 -0.00361 0.00000 -0.06035 -0.06074 -3.04489 D28 0.96802 0.00168 0.00000 0.00679 0.00723 0.97525 D29 -3.13783 0.00087 0.00000 0.00210 0.00241 -3.13542 D30 -0.67249 -0.00071 0.00000 -0.01510 -0.01497 -0.68746 D31 0.99413 -0.00340 0.00000 -0.09032 -0.09018 0.90395 D32 -1.93870 -0.00097 0.00000 -0.04204 -0.04210 -1.98080 D33 -0.26542 -0.00529 0.00000 -0.09252 -0.09261 -0.35803 D34 3.08494 -0.00285 0.00000 -0.04424 -0.04453 3.04041 D35 -2.94091 -0.00439 0.00000 -0.10226 -0.10205 -3.04296 D36 0.40945 -0.00195 0.00000 -0.05398 -0.05397 0.35547 D37 -0.95198 0.00455 0.00000 0.05396 0.05385 -0.89812 D38 0.31098 0.00360 0.00000 0.08814 0.08764 0.39862 D39 -3.09694 0.00188 0.00000 0.01372 0.01344 -3.08350 D40 1.98138 0.00212 0.00000 0.00577 0.00587 1.98725 D41 -3.03885 0.00117 0.00000 0.03995 0.03966 -2.99919 D42 -0.16358 -0.00056 0.00000 -0.03447 -0.03454 -0.19812 Item Value Threshold Converged? Maximum Force 0.018816 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.159613 0.001800 NO RMS Displacement 0.047342 0.001200 NO Predicted change in Energy=-9.726199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074771 2.245685 -4.178402 2 6 0 -1.793542 0.894199 -4.073119 3 6 0 -2.490242 0.018914 -3.264732 4 6 0 -1.198871 2.767112 -2.229115 5 6 0 -1.917788 1.898808 -1.430218 6 6 0 -1.664964 0.546122 -1.319837 7 1 0 -1.448559 2.861921 -4.794502 8 1 0 -0.836456 0.566881 -4.443096 9 1 0 -2.863912 2.248996 -1.052396 10 1 0 -0.705356 0.128384 -1.548796 11 1 0 -2.311073 -0.061342 -0.714350 12 1 0 -3.035827 2.638252 -3.914538 13 1 0 -2.213245 -1.016324 -3.202899 14 1 0 -3.496418 0.233572 -2.961643 15 1 0 -0.211005 2.508745 -2.556538 16 1 0 -1.414866 3.818167 -2.176521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384445 0.000000 3 C 2.442522 1.380218 0.000000 4 C 2.199728 2.694770 3.208229 0.000000 5 C 2.774433 2.830124 2.688336 1.381677 0.000000 6 C 3.350798 2.778174 2.177533 2.444756 1.380531 7 H 1.073065 2.123991 3.392343 2.579252 3.530746 8 H 2.102824 1.077049 2.103287 3.142304 3.467094 9 H 3.224076 3.479358 3.163436 2.103681 1.077280 10 H 3.643225 2.853564 2.478354 2.769347 2.149059 11 H 4.168677 3.530187 2.557927 3.395830 2.123518 12 H 1.071150 2.147124 2.753333 2.496329 2.822876 13 H 3.407562 2.140918 1.073437 4.036285 3.424571 14 H 2.747759 2.138127 1.072535 3.497734 2.758685 15 H 2.484606 2.722352 3.449018 1.072306 2.133947 16 H 2.629772 3.505720 4.095725 1.074307 2.119867 6 7 8 9 10 6 C 0.000000 7 H 4.181274 0.000000 8 H 3.231347 2.401117 0.000000 9 H 2.099710 4.047500 4.293825 0.000000 10 H 1.071343 4.308037 2.930262 3.066394 0.000000 11 H 1.073817 5.092842 4.058658 2.399494 1.819512 12 H 3.603990 1.828602 3.067113 2.893601 4.162603 13 H 2.507542 4.261306 2.437247 3.963628 2.513989 14 H 2.479402 3.802803 3.062873 2.847319 3.130052 15 H 2.737758 2.581618 2.778691 3.060690 2.631739 16 H 3.391569 2.787358 4.005344 2.413646 3.809455 11 12 13 14 15 11 H 0.000000 12 H 4.249033 0.000000 13 H 2.667290 3.813003 0.000000 14 H 2.557800 2.627287 1.807478 0.000000 15 H 3.795958 3.136966 4.105223 4.016772 0.000000 16 H 4.241666 2.653378 5.006312 4.218838 1.818868 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 1.461844 -0.784091 0.266069 2 6 0 1.304626 0.465016 -0.309867 3 6 0 0.553084 1.482949 0.241495 4 6 0 -0.554515 -1.485196 -0.264546 5 6 0 -1.294295 -0.468918 0.308982 6 6 0 -1.453804 0.788011 -0.239245 7 1 0 2.024292 -1.532667 -0.258101 8 1 0 1.572286 0.558039 -1.348973 9 1 0 -1.570424 -0.586697 1.343589 10 1 0 -1.328352 0.969113 -1.287691 11 1 0 -2.003568 1.532643 0.305150 12 1 0 1.301346 -0.940195 1.313558 13 1 0 0.445296 2.425298 -0.261125 14 1 0 0.354760 1.510574 1.295172 15 1 0 -0.330972 -1.466177 -1.313119 16 1 0 -0.566308 -2.456555 0.194212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5047990 3.8002638 2.3733358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8167086543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.610976558 A.U. after 13 cycles Convg = 0.2162D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011466417 -0.006754309 0.021531957 2 6 -0.003337810 -0.003200986 -0.011356276 3 6 0.004949008 0.003558666 0.012438533 4 6 -0.006445287 -0.005695007 -0.004786333 5 6 0.004688095 0.005785164 0.012282253 6 6 -0.010811179 0.002625464 -0.021062287 7 1 -0.002714392 0.001638085 -0.001358473 8 1 -0.001555547 -0.000855077 -0.002595638 9 1 0.001837983 0.001037336 0.002798739 10 1 0.002295190 0.002491909 0.003373344 11 1 0.002016474 -0.000546853 0.001608450 12 1 -0.002109913 -0.001152621 -0.004691915 13 1 -0.000350472 -0.000505235 -0.004376419 14 1 -0.001390173 0.000035523 -0.003784629 15 1 0.001837980 0.001549838 0.004056399 16 1 -0.000376374 -0.000011897 -0.004077706 ------------------------------------------------------------------- Cartesian Forces: Max 0.021531957 RMS 0.006487163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009095359 RMS 0.002245895 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05140 0.00897 0.01171 0.02086 0.02246 Eigenvalues --- 0.02262 0.02430 0.02441 0.02742 0.02820 Eigenvalues --- 0.03080 0.03516 0.04038 0.04378 0.06698 Eigenvalues --- 0.06946 0.09054 0.09370 0.09776 0.11638 Eigenvalues --- 0.12363 0.12636 0.13274 0.14089 0.15454 Eigenvalues --- 0.15561 0.19480 0.21885 0.36030 0.36030 Eigenvalues --- 0.36031 0.36041 0.36058 0.36059 0.36060 Eigenvalues --- 0.36085 0.36369 0.36386 0.42153 0.44984 Eigenvalues --- 0.47142 0.480421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D31 A25 D22 D35 1 0.26866 0.21438 -0.21061 0.20323 0.20116 D8 D17 D32 D10 D16 1 0.20027 0.19233 0.18985 0.18307 0.18289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03549 0.06998 -0.00059 -0.05140 2 R2 -0.66384 -0.02162 -0.00611 0.00897 3 R3 0.00162 -0.00081 0.01581 0.01171 4 R4 0.00129 0.00040 -0.00092 0.02086 5 R5 -0.03538 -0.08993 0.00057 0.02246 6 R6 0.00000 0.00125 0.00044 0.02262 7 R7 0.65045 -0.17135 0.00148 0.02430 8 R8 -0.00182 -0.00222 0.00019 0.02441 9 R9 -0.00155 0.00176 -0.00510 0.02742 10 R10 -0.03646 0.08473 0.00107 0.02820 11 R11 -0.00155 0.00219 0.00164 0.03080 12 R12 -0.00181 -0.00029 0.00062 0.03516 13 R13 0.03447 -0.06676 -0.00507 0.04038 14 R14 0.00001 0.00132 -0.00067 0.04378 15 R15 0.00130 0.00257 0.00080 0.06698 16 R16 0.00163 -0.00331 -0.00300 0.06946 17 A1 0.07362 0.13952 0.00015 0.09054 18 A2 0.00379 -0.05138 0.00187 0.09370 19 A3 -0.00610 0.00689 0.00332 0.09776 20 A4 -0.01955 -0.05936 0.00140 0.11638 21 A5 0.00418 0.04759 0.00004 0.12363 22 A6 -0.01436 -0.00033 0.00000 0.12636 23 A7 0.00117 -0.01333 -0.00124 0.13274 24 A8 0.00323 -0.01000 -0.00016 0.14089 25 A9 -0.00500 0.01610 0.00011 0.15454 26 A10 -0.07810 -0.14796 -0.00019 0.15561 27 A11 -0.00242 0.06429 -0.00118 0.19480 28 A12 0.00816 -0.01219 -0.00784 0.21885 29 A13 0.02321 0.04373 0.00005 0.36030 30 A14 -0.00681 -0.06409 -0.00010 0.36030 31 A15 0.01528 0.01398 0.00005 0.36031 32 A16 -0.07568 0.11309 0.00042 0.36041 33 A17 -0.00722 0.06075 0.00009 0.36058 34 A18 0.01932 -0.03829 0.00017 0.36059 35 A19 0.00583 -0.01531 -0.00006 0.36060 36 A20 0.00560 -0.05014 -0.00033 0.36085 37 A21 0.01408 -0.00871 -0.00009 0.36369 38 A22 0.00070 0.01245 -0.00026 0.36386 39 A23 -0.00409 -0.00693 -0.00175 0.42153 40 A24 0.00275 -0.00018 -0.00007 0.44984 41 A25 0.07268 -0.21061 0.00030 0.47142 42 A26 0.00510 -0.02638 -0.00136 0.48042 43 A27 -0.01971 0.03222 0.000001000.00000 44 A28 -0.00849 -0.02007 0.000001000.00000 45 A29 0.00588 0.06710 0.000001000.00000 46 A30 -0.01477 0.01853 0.000001000.00000 47 D1 0.06429 0.12771 0.000001000.00000 48 D2 0.06762 0.15554 0.000001000.00000 49 D3 0.04947 0.10028 0.000001000.00000 50 D4 0.05281 0.12811 0.000001000.00000 51 D5 -0.01310 -0.06135 0.000001000.00000 52 D6 -0.00977 -0.03353 0.000001000.00000 53 D7 0.00083 0.26866 0.000001000.00000 54 D8 0.04104 0.20027 0.000001000.00000 55 D9 0.08490 0.16721 0.000001000.00000 56 D10 -0.08489 0.18307 0.000001000.00000 57 D11 -0.04468 0.11468 0.000001000.00000 58 D12 -0.00082 0.08162 0.000001000.00000 59 D13 -0.04089 0.18081 0.000001000.00000 60 D14 -0.00068 0.11243 0.000001000.00000 61 D15 0.04318 0.07937 0.000001000.00000 62 D16 0.07037 0.18289 0.000001000.00000 63 D17 0.06087 0.19233 0.000001000.00000 64 D18 -0.00711 -0.01414 0.000001000.00000 65 D19 0.06824 0.15112 0.000001000.00000 66 D20 0.05873 0.16056 0.000001000.00000 67 D21 -0.00924 -0.04592 0.000001000.00000 68 D22 -0.00350 0.20323 0.000001000.00000 69 D23 0.03867 0.09302 0.000001000.00000 70 D24 0.08596 0.13418 0.000001000.00000 71 D25 -0.08605 0.14928 0.000001000.00000 72 D26 -0.04388 0.03907 0.000001000.00000 73 D27 0.00341 0.08023 0.000001000.00000 74 D28 -0.04172 0.12802 0.000001000.00000 75 D29 0.00045 0.01782 0.000001000.00000 76 D30 0.04774 0.05898 0.000001000.00000 77 D31 -0.07165 0.21438 0.000001000.00000 78 D32 -0.06900 0.18985 0.000001000.00000 79 D33 0.00695 0.01779 0.000001000.00000 80 D34 0.00960 -0.00674 0.000001000.00000 81 D35 -0.05893 0.20116 0.000001000.00000 82 D36 -0.05629 0.17663 0.000001000.00000 83 D37 -0.06352 0.12485 0.000001000.00000 84 D38 0.01393 -0.07547 0.000001000.00000 85 D39 -0.04867 0.15436 0.000001000.00000 86 D40 -0.06707 0.14841 0.000001000.00000 87 D41 0.01038 -0.05191 0.000001000.00000 88 D42 -0.05222 0.17793 0.000001000.00000 RFO step: Lambda0=6.827402028D-06 Lambda=-1.34699606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.04735287 RMS(Int)= 0.00527275 Iteration 2 RMS(Cart)= 0.00667700 RMS(Int)= 0.00132450 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00132446 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61622 -0.00170 0.00000 -0.00334 -0.00253 2.61369 R2 6.33209 -0.00910 0.00000 -0.24306 -0.24348 6.08861 R3 2.02780 0.00014 0.00000 0.00143 0.00143 2.02922 R4 2.02418 0.00031 0.00000 0.00176 0.00176 2.02594 R5 2.60823 -0.00025 0.00000 -0.00219 -0.00163 2.60660 R6 2.03533 -0.00023 0.00000 -0.00114 -0.00114 2.03419 R7 6.06267 0.00047 0.00000 -0.00548 -0.00622 6.05645 R8 2.02850 0.00014 0.00000 0.00131 0.00131 2.02981 R9 2.02680 0.00024 0.00000 0.00171 0.00171 2.02851 R10 2.61099 -0.00157 0.00000 0.00108 0.00162 2.61261 R11 2.02636 0.00008 0.00000 0.00034 0.00034 2.02670 R12 2.03015 -0.00014 0.00000 0.00024 0.00024 2.03038 R13 2.60882 -0.00002 0.00000 -0.00003 0.00078 2.60961 R14 2.03576 -0.00030 0.00000 -0.00208 -0.00208 2.03368 R15 2.02454 0.00036 0.00000 0.00185 0.00185 2.02639 R16 2.02922 0.00000 0.00000 0.00044 0.00044 2.02966 A1 0.94609 0.00447 0.00000 0.06522 0.06621 1.01230 A2 2.07799 -0.00030 0.00000 0.00584 0.00160 2.07958 A3 2.11916 -0.00061 0.00000 -0.02863 -0.03310 2.08605 A4 2.35989 0.00179 0.00000 0.03940 0.03815 2.39804 A5 1.65637 -0.00082 0.00000 0.01510 0.01714 1.67351 A6 2.04267 -0.00082 0.00000 -0.02183 -0.02480 2.01788 A7 2.16647 -0.00459 0.00000 -0.04575 -0.04456 2.12191 A8 2.03874 0.00208 0.00000 0.01633 0.01511 2.05385 A9 2.04544 0.00215 0.00000 0.01725 0.01605 2.06149 A10 0.97961 0.00205 0.00000 0.01551 0.01677 0.99638 A11 2.11190 -0.00082 0.00000 -0.01372 -0.01557 2.09632 A12 2.10846 -0.00120 0.00000 -0.02966 -0.03109 2.07738 A13 2.35134 0.00289 0.00000 0.06900 0.06869 2.42003 A14 1.68600 -0.00163 0.00000 -0.00249 -0.00358 1.68242 A15 2.00294 0.00047 0.00000 0.00179 -0.00223 2.00071 A16 0.97505 0.00349 0.00000 0.03952 0.04059 1.01565 A17 1.63670 -0.00043 0.00000 0.01843 0.01979 1.65649 A18 2.45426 -0.00052 0.00000 -0.01012 -0.01148 2.44279 A19 2.09958 -0.00001 0.00000 -0.02059 -0.02234 2.07724 A20 2.07364 -0.00124 0.00000 0.00766 0.00768 2.08132 A21 2.02184 0.00019 0.00000 -0.01327 -0.01366 2.00818 A22 2.17330 -0.00451 0.00000 -0.04860 -0.04877 2.12453 A23 2.04370 0.00198 0.00000 0.01621 0.01519 2.05889 A24 2.03903 0.00205 0.00000 0.01761 0.01666 2.05568 A25 0.94272 0.00323 0.00000 0.04684 0.04855 0.99127 A26 1.69612 -0.00176 0.00000 -0.00158 -0.00094 1.69518 A27 2.33835 0.00233 0.00000 0.05632 0.05560 2.39395 A28 2.12822 -0.00157 0.00000 -0.03909 -0.04209 2.08614 A29 2.08195 -0.00002 0.00000 0.00101 -0.00313 2.07882 A30 2.02513 0.00012 0.00000 -0.00574 -0.00913 2.01600 D1 0.87297 -0.00160 0.00000 -0.05196 -0.05306 0.81991 D2 -1.98903 -0.00054 0.00000 -0.00428 -0.00555 -1.99458 D3 3.08766 0.00147 0.00000 0.00418 0.00447 3.09213 D4 0.22565 0.00252 0.00000 0.05186 0.05198 0.27764 D5 -0.37529 -0.00491 0.00000 -0.16020 -0.15900 -0.53429 D6 3.04589 -0.00386 0.00000 -0.11252 -0.11149 2.93440 D7 3.11638 0.00056 0.00000 0.02893 0.02805 -3.13876 D8 0.94218 0.00230 0.00000 0.09412 0.09422 1.03641 D9 -1.45613 0.00194 0.00000 0.03766 0.03794 -1.41820 D10 1.42165 -0.00204 0.00000 -0.01675 -0.01793 1.40372 D11 -0.75255 -0.00029 0.00000 0.04845 0.04825 -0.70430 D12 3.13232 -0.00065 0.00000 -0.00801 -0.00804 3.12428 D13 -0.97338 -0.00141 0.00000 -0.04763 -0.04806 -1.02144 D14 3.13561 0.00034 0.00000 0.01757 0.01812 -3.12946 D15 0.73729 -0.00002 0.00000 -0.03889 -0.03817 0.69912 D16 -0.91849 0.00357 0.00000 0.10748 0.10741 -0.81109 D17 -3.11462 -0.00084 0.00000 0.01312 0.01396 -3.10066 D18 0.41090 0.00384 0.00000 0.14086 0.13992 0.55082 D19 1.94253 0.00250 0.00000 0.05944 0.05950 2.00204 D20 -0.25359 -0.00191 0.00000 -0.03491 -0.03394 -0.28754 D21 -3.01126 0.00277 0.00000 0.09282 0.09202 -2.91925 D22 3.12036 0.00072 0.00000 0.02649 0.02627 -3.13655 D23 -0.99031 -0.00030 0.00000 -0.02917 -0.02904 -1.01936 D24 1.45765 -0.00155 0.00000 -0.03799 -0.03812 1.41953 D25 -1.38218 -0.00009 0.00000 -0.01321 -0.01372 -1.39590 D26 0.79033 -0.00111 0.00000 -0.06887 -0.06904 0.72130 D27 -3.04489 -0.00236 0.00000 -0.07768 -0.07811 -3.12300 D28 0.97525 0.00164 0.00000 0.06608 0.06654 1.04180 D29 -3.13542 0.00062 0.00000 0.01042 0.01123 -3.12419 D30 -0.68746 -0.00063 0.00000 0.00160 0.00215 -0.68531 D31 0.90395 -0.00274 0.00000 -0.08103 -0.08073 0.82322 D32 -1.98080 -0.00088 0.00000 -0.01562 -0.01588 -1.99668 D33 -0.35803 -0.00501 0.00000 -0.15931 -0.15864 -0.51667 D34 3.04041 -0.00314 0.00000 -0.09390 -0.09379 2.94661 D35 -3.04296 -0.00248 0.00000 -0.09206 -0.09129 -3.13425 D36 0.35547 -0.00061 0.00000 -0.02666 -0.02645 0.32903 D37 -0.89812 0.00293 0.00000 0.08904 0.08923 -0.80890 D38 0.39862 0.00450 0.00000 0.16289 0.16163 0.56025 D39 -3.08350 -0.00054 0.00000 0.01111 0.01104 -3.07246 D40 1.98725 0.00107 0.00000 0.02364 0.02432 2.01157 D41 -2.99919 0.00264 0.00000 0.09749 0.09672 -2.90247 D42 -0.19812 -0.00241 0.00000 -0.05429 -0.05387 -0.25199 Item Value Threshold Converged? Maximum Force 0.009095 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.147510 0.001800 NO RMS Displacement 0.048594 0.001200 NO Predicted change in Energy=-8.448097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030430 2.224177 -4.100343 2 6 0 -1.789074 0.862316 -4.092490 3 6 0 -2.491899 0.008964 -3.267599 4 6 0 -1.224217 2.768908 -2.244220 5 6 0 -1.919735 1.927589 -1.395784 6 6 0 -1.674973 0.569008 -1.358986 7 1 0 -1.429189 2.858370 -4.724360 8 1 0 -0.854652 0.517770 -4.501003 9 1 0 -2.849582 2.281061 -0.985174 10 1 0 -0.684711 0.205047 -1.550775 11 1 0 -2.283429 -0.054676 -0.730984 12 1 0 -3.015305 2.587407 -3.882519 13 1 0 -2.259415 -1.039605 -3.253206 14 1 0 -3.509102 0.245159 -3.019032 15 1 0 -0.218937 2.515649 -2.518987 16 1 0 -1.442244 3.820948 -2.235238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383106 0.000000 3 C 2.411138 1.379354 0.000000 4 C 2.095687 2.714823 3.204936 0.000000 5 C 2.723023 2.902431 2.740837 1.382536 0.000000 6 C 3.221952 2.751562 2.150307 2.413790 1.380944 7 H 1.073819 2.124384 3.372035 2.490203 3.490903 8 H 2.110642 1.076447 2.112048 3.208937 3.572727 9 H 3.221572 3.576721 3.240344 2.113056 1.076178 10 H 3.519680 2.848146 2.500372 2.710224 2.125196 11 H 4.075507 3.519230 2.545962 3.374084 2.122171 12 H 1.072082 2.126892 2.701935 2.434125 2.796334 13 H 3.379697 2.131412 1.074129 4.073630 3.517050 14 H 2.696705 2.119361 1.073442 3.491468 2.826941 15 H 2.422220 2.770334 3.465580 1.072485 2.121347 16 H 2.524729 3.510439 4.086412 1.074432 2.125438 6 7 8 9 10 6 C 0.000000 7 H 4.077663 0.000000 8 H 3.247742 2.420411 0.000000 9 H 2.109637 4.041326 4.410216 0.000000 10 H 1.072320 4.203095 2.971620 3.052279 0.000000 11 H 1.074051 5.016235 4.072118 2.416777 1.815327 12 H 3.498378 1.816006 3.055215 2.918205 4.067473 13 H 2.552896 4.248267 2.440445 4.064369 2.631944 14 H 2.494928 3.750074 3.052320 2.952363 3.183485 15 H 2.693521 2.538865 2.885142 3.054162 2.548187 16 H 3.375959 2.668792 4.048449 2.431977 3.757271 11 12 13 14 15 11 H 0.000000 12 H 4.177131 0.000000 13 H 2.707816 3.758007 0.000000 14 H 2.612918 2.544715 1.807532 0.000000 15 H 3.750420 3.111919 4.164428 4.028692 0.000000 16 H 4.241561 2.590304 5.032793 4.203868 1.811298 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 1.055648 -1.176697 0.255549 2 6 0 1.421431 0.038327 -0.294816 3 6 0 1.005818 1.233925 0.253297 4 6 0 -0.976979 -1.232902 -0.251573 5 6 0 -1.419478 -0.042185 0.294130 6 6 0 -1.082457 1.178577 -0.256473 7 1 0 1.363071 -2.084241 -0.229161 8 1 0 1.770180 0.041203 -1.313200 9 1 0 -1.773568 -0.053528 1.310325 10 1 0 -0.940373 1.259161 -1.316278 11 1 0 -1.395713 2.079110 0.237994 12 1 0 0.888454 -1.249170 1.312031 13 1 0 1.272621 2.163040 -0.215012 14 1 0 0.852668 1.295293 1.313984 15 1 0 -0.792238 -1.284699 -1.306757 16 1 0 -1.269003 -2.160432 0.205389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821900 3.8367968 2.4013473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8382470157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617589082 A.U. after 14 cycles Convg = 0.4575D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004736558 0.006600933 0.011558801 2 6 0.002644576 -0.005866287 0.000361605 3 6 0.001584982 0.001347267 0.001752988 4 6 -0.000868754 -0.000989085 -0.010741510 5 6 -0.003649457 -0.004910485 0.003585622 6 6 -0.005079522 0.003133802 -0.003967679 7 1 -0.001989523 0.001140844 -0.001883466 8 1 -0.000597579 -0.000520372 -0.000688545 9 1 0.000440428 0.000561068 0.000774056 10 1 -0.000380715 -0.001622319 -0.001677403 11 1 0.001218948 -0.001354882 0.000665425 12 1 -0.001240895 0.000671699 -0.002409455 13 1 0.000486176 -0.000277767 -0.000016100 14 1 0.000370063 -0.000012484 0.002187210 15 1 0.001882787 0.001633669 0.001820397 16 1 0.000441927 0.000464396 -0.001321946 ------------------------------------------------------------------- Cartesian Forces: Max 0.011558801 RMS 0.003267283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009866303 RMS 0.002277711 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05139 0.00894 0.01102 0.02125 0.02283 Eigenvalues --- 0.02287 0.02388 0.02399 0.02655 0.03107 Eigenvalues --- 0.03321 0.03826 0.04428 0.04860 0.06537 Eigenvalues --- 0.06692 0.08604 0.09083 0.09497 0.11300 Eigenvalues --- 0.12032 0.12659 0.12934 0.14962 0.15199 Eigenvalues --- 0.15259 0.19634 0.22349 0.36030 0.36030 Eigenvalues --- 0.36032 0.36044 0.36059 0.36059 0.36060 Eigenvalues --- 0.36085 0.36369 0.36386 0.43087 0.45013 Eigenvalues --- 0.47138 0.482521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D8 D16 D22 A25 1 0.26634 0.21589 0.20418 0.20293 -0.20257 D31 D17 R7 D35 D32 1 0.19655 0.19108 -0.18513 0.18478 0.18458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 0.07283 0.00492 -0.05139 2 R2 -0.65862 -0.07458 -0.00313 0.00894 3 R3 0.00171 -0.00034 -0.00872 0.01102 4 R4 0.00141 0.00092 -0.00091 0.02125 5 R5 -0.03405 -0.08844 -0.00042 0.02283 6 R6 0.00000 0.00106 0.00033 0.02287 7 R7 0.65654 -0.18513 0.00029 0.02388 8 R8 -0.00173 -0.00187 -0.00080 0.02399 9 R9 -0.00145 0.00205 -0.00167 0.02655 10 R10 -0.03301 0.08786 0.00057 0.03107 11 R11 -0.00145 0.00251 -0.00175 0.03321 12 R12 -0.00173 -0.00005 -0.00057 0.03826 13 R13 0.03353 -0.06513 -0.00317 0.04428 14 R14 0.00000 0.00102 -0.00413 0.04860 15 R15 0.00141 0.00296 -0.00184 0.06537 16 R16 0.00171 -0.00304 -0.00147 0.06692 17 A1 0.07558 0.15038 -0.00170 0.08604 18 A2 0.00095 -0.05604 -0.00062 0.09083 19 A3 -0.01188 -0.00989 -0.00001 0.09497 20 A4 -0.01980 -0.05166 0.00175 0.11300 21 A5 0.00781 0.05732 -0.00024 0.12032 22 A6 -0.01591 -0.01284 -0.00031 0.12659 23 A7 0.00079 -0.01754 -0.00005 0.12934 24 A8 0.00619 -0.00945 0.00009 0.14962 25 A9 -0.00712 0.01572 0.00045 0.15199 26 A10 -0.07584 -0.14354 -0.00043 0.15259 27 A11 0.00044 0.06821 0.00159 0.19634 28 A12 0.01252 -0.01102 0.00827 0.22349 29 A13 0.02019 0.05500 0.00007 0.36030 30 A14 -0.00846 -0.06619 0.00009 0.36030 31 A15 0.01538 0.01900 -0.00041 0.36032 32 A16 -0.07506 0.11888 0.00121 0.36044 33 A17 -0.00817 0.07124 -0.00011 0.36059 34 A18 0.01913 -0.04144 -0.00047 0.36059 35 A19 0.01138 -0.02680 0.00051 0.36060 36 A20 0.00238 -0.04788 0.00016 0.36085 37 A21 0.01560 -0.01550 -0.00013 0.36369 38 A22 -0.00126 0.00710 0.00007 0.36386 39 A23 -0.00594 -0.00452 0.01205 0.43087 40 A24 0.00704 0.00079 0.00124 0.45013 41 A25 0.07550 -0.20257 -0.00132 0.47138 42 A26 0.00817 -0.03077 0.00877 0.48252 43 A27 -0.01931 0.04275 0.000001000.00000 44 A28 -0.01304 -0.01655 0.000001000.00000 45 A29 0.00134 0.07441 0.000001000.00000 46 A30 -0.01545 0.02306 0.000001000.00000 47 D1 0.06304 0.11272 0.000001000.00000 48 D2 0.06480 0.14860 0.000001000.00000 49 D3 0.05432 0.10077 0.000001000.00000 50 D4 0.05608 0.13664 0.000001000.00000 51 D5 -0.01103 -0.08182 0.000001000.00000 52 D6 -0.00927 -0.04595 0.000001000.00000 53 D7 -0.00098 0.26634 0.000001000.00000 54 D8 0.03899 0.21589 0.000001000.00000 55 D9 0.08562 0.15963 0.000001000.00000 56 D10 -0.08659 0.17994 0.000001000.00000 57 D11 -0.04662 0.12949 0.000001000.00000 58 D12 0.00001 0.07323 0.000001000.00000 59 D13 -0.04016 0.17705 0.000001000.00000 60 D14 -0.00019 0.12660 0.000001000.00000 61 D15 0.04644 0.07034 0.000001000.00000 62 D16 0.06499 0.20418 0.000001000.00000 63 D17 0.05624 0.19108 0.000001000.00000 64 D18 -0.00989 0.02006 0.000001000.00000 65 D19 0.06563 0.16359 0.000001000.00000 66 D20 0.05687 0.15049 0.000001000.00000 67 D21 -0.00926 -0.02053 0.000001000.00000 68 D22 0.00037 0.20293 0.000001000.00000 69 D23 0.04039 0.08965 0.000001000.00000 70 D24 0.08804 0.13043 0.000001000.00000 71 D25 -0.08729 0.13589 0.000001000.00000 72 D26 -0.04727 0.02262 0.000001000.00000 73 D27 0.00039 0.06340 0.000001000.00000 74 D28 -0.03983 0.13472 0.000001000.00000 75 D29 0.00019 0.02145 0.000001000.00000 76 D30 0.04785 0.06223 0.000001000.00000 77 D31 -0.06402 0.19655 0.000001000.00000 78 D32 -0.06472 0.18458 0.000001000.00000 79 D33 0.00968 -0.00721 0.000001000.00000 80 D34 0.00898 -0.01919 0.000001000.00000 81 D35 -0.05592 0.18478 0.000001000.00000 82 D36 -0.05662 0.17280 0.000001000.00000 83 D37 -0.06400 0.14041 0.000001000.00000 84 D38 0.01134 -0.03363 0.000001000.00000 85 D39 -0.05376 0.15417 0.000001000.00000 86 D40 -0.06558 0.15142 0.000001000.00000 87 D41 0.00976 -0.02261 0.000001000.00000 88 D42 -0.05534 0.16519 0.000001000.00000 RFO step: Lambda0=4.673531446D-04 Lambda=-6.63202100D-03. 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)= 0.06026692 RMS(Int)= 0.00222810 Iteration 2 RMS(Cart)= 0.00242005 RMS(Int)= 0.00057533 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00057533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 0.00987 0.00000 0.01490 0.01423 2.62792 R2 6.08861 -0.00655 0.00000 -0.20930 -0.20881 5.87980 R3 2.02922 0.00065 0.00000 0.00335 0.00335 2.03257 R4 2.02594 0.00088 0.00000 0.00396 0.00396 2.02990 R5 2.60660 0.00235 0.00000 0.01995 0.01930 2.62590 R6 2.03419 -0.00009 0.00000 -0.00124 -0.00124 2.03295 R7 6.05645 -0.00660 0.00000 -0.17910 -0.17841 5.87804 R8 2.02981 0.00038 0.00000 0.00241 0.00241 2.03222 R9 2.02851 0.00015 0.00000 0.00088 0.00088 2.02939 R10 2.61261 0.00946 0.00000 0.01344 0.01281 2.62542 R11 2.02670 0.00091 0.00000 0.00316 0.00316 2.02987 R12 2.03038 0.00035 0.00000 0.00186 0.00186 2.03224 R13 2.60961 0.00099 0.00000 0.01473 0.01405 2.62366 R14 2.03368 0.00010 0.00000 -0.00118 -0.00118 2.03251 R15 2.02639 0.00050 0.00000 0.00215 0.00215 2.02854 R16 2.02966 0.00049 0.00000 0.00269 0.00269 2.03235 A1 1.01230 -0.00239 0.00000 -0.01356 -0.01339 0.99892 A2 2.07958 0.00150 0.00000 -0.00418 -0.00312 2.07646 A3 2.08605 0.00022 0.00000 -0.01037 -0.01098 2.07507 A4 2.39804 0.00247 0.00000 0.06868 0.06831 2.46635 A5 1.67351 0.00111 0.00000 0.00591 0.00459 1.67810 A6 2.01788 -0.00217 0.00000 -0.02128 -0.02404 1.99384 A7 2.12191 0.00051 0.00000 -0.01261 -0.01373 2.10818 A8 2.05385 -0.00009 0.00000 0.00648 0.00667 2.06052 A9 2.06149 -0.00063 0.00000 -0.00405 -0.00393 2.05756 A10 0.99638 -0.00473 0.00000 0.00736 0.00639 1.00277 A11 2.09632 0.00281 0.00000 -0.00790 -0.00754 2.08878 A12 2.07738 -0.00026 0.00000 0.00343 0.00342 2.08079 A13 2.42003 0.00178 0.00000 0.03332 0.03369 2.45372 A14 1.68242 -0.00010 0.00000 -0.00520 -0.00513 1.67729 A15 2.00071 -0.00100 0.00000 -0.01225 -0.01282 1.98789 A16 1.01565 -0.00246 0.00000 -0.00737 -0.00724 1.00841 A17 1.65649 0.00152 0.00000 0.01356 0.01338 1.66987 A18 2.44279 0.00077 0.00000 0.01467 0.01455 2.45734 A19 2.07724 0.00050 0.00000 -0.00492 -0.00513 2.07211 A20 2.08132 0.00126 0.00000 0.00081 0.00095 2.08228 A21 2.00818 -0.00155 0.00000 -0.01031 -0.01064 1.99754 A22 2.12453 0.00051 0.00000 -0.02265 -0.02445 2.10008 A23 2.05889 -0.00051 0.00000 0.00024 0.00041 2.05930 A24 2.05568 -0.00027 0.00000 0.00660 0.00664 2.06232 A25 0.99127 -0.00463 0.00000 0.02164 0.02068 1.01195 A26 1.69518 -0.00019 0.00000 -0.01446 -0.01420 1.68099 A27 2.39395 0.00264 0.00000 0.04829 0.04844 2.44239 A28 2.08614 -0.00032 0.00000 -0.00048 -0.00064 2.08550 A29 2.07882 0.00329 0.00000 0.00099 0.00039 2.07921 A30 2.01600 -0.00176 0.00000 -0.02331 -0.02359 1.99240 D1 0.81991 -0.00173 0.00000 -0.09142 -0.09232 0.72759 D2 -1.99458 -0.00091 0.00000 -0.05566 -0.05596 -2.05054 D3 3.09213 0.00022 0.00000 -0.01055 -0.01178 3.08035 D4 0.27764 0.00104 0.00000 0.02521 0.02459 0.30222 D5 -0.53429 -0.00138 0.00000 -0.09777 -0.09762 -0.63191 D6 2.93440 -0.00056 0.00000 -0.06201 -0.06125 2.87315 D7 -3.13876 -0.00027 0.00000 -0.03868 -0.03927 3.10515 D8 1.03641 -0.00114 0.00000 -0.04275 -0.04301 0.99339 D9 -1.41820 -0.00106 0.00000 -0.03978 -0.04007 -1.45826 D10 1.40372 0.00089 0.00000 0.01200 0.01252 1.41624 D11 -0.70430 0.00003 0.00000 0.00794 0.00878 -0.69552 D12 3.12428 0.00010 0.00000 0.01091 0.01173 3.13601 D13 -1.02144 -0.00013 0.00000 -0.05163 -0.05224 -1.07368 D14 -3.12946 -0.00099 0.00000 -0.05569 -0.05598 3.09775 D15 0.69912 -0.00092 0.00000 -0.05272 -0.05303 0.64609 D16 -0.81109 0.00238 0.00000 0.05345 0.05388 -0.75721 D17 -3.10066 0.00218 0.00000 0.00890 0.00949 -3.09117 D18 0.55082 -0.00089 0.00000 0.04876 0.04865 0.59946 D19 2.00204 0.00164 0.00000 0.01943 0.01948 2.02152 D20 -0.28754 0.00145 0.00000 -0.02513 -0.02491 -0.31245 D21 -2.91925 -0.00162 0.00000 0.01474 0.01425 -2.90500 D22 -3.13655 -0.00024 0.00000 -0.03182 -0.03134 3.11530 D23 -1.01936 0.00002 0.00000 -0.04486 -0.04462 -1.06397 D24 1.41953 0.00079 0.00000 -0.01850 -0.01818 1.40135 D25 -1.39590 -0.00155 0.00000 -0.05203 -0.05211 -1.44801 D26 0.72130 -0.00129 0.00000 -0.06508 -0.06539 0.65591 D27 -3.12300 -0.00052 0.00000 -0.03872 -0.03896 3.12123 D28 1.04180 -0.00118 0.00000 -0.03770 -0.03736 1.00443 D29 -3.12419 -0.00092 0.00000 -0.05075 -0.05064 3.10835 D30 -0.68531 -0.00015 0.00000 -0.02439 -0.02421 -0.70952 D31 0.82322 -0.00172 0.00000 -0.10935 -0.10926 0.71396 D32 -1.99668 -0.00072 0.00000 -0.05476 -0.05482 -2.05150 D33 -0.51667 -0.00167 0.00000 -0.12654 -0.12647 -0.64314 D34 2.94661 -0.00067 0.00000 -0.07195 -0.07203 2.87458 D35 -3.13425 -0.00167 0.00000 -0.09350 -0.09351 3.05543 D36 0.32903 -0.00067 0.00000 -0.03892 -0.03906 0.28997 D37 -0.80890 0.00245 0.00000 0.06576 0.06569 -0.74320 D38 0.56025 -0.00085 0.00000 0.06143 0.06123 0.62148 D39 -3.07246 0.00137 0.00000 0.00388 0.00400 -3.06847 D40 2.01157 0.00141 0.00000 0.01017 0.01005 2.02162 D41 -2.90247 -0.00189 0.00000 0.00583 0.00558 -2.89688 D42 -0.25199 0.00034 0.00000 -0.05171 -0.05165 -0.30365 Item Value Threshold Converged? Maximum Force 0.009866 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.207546 0.001800 NO RMS Displacement 0.061413 0.001200 NO Predicted change in Energy=-3.671103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004360 2.243949 -4.044950 2 6 0 -1.767346 0.873747 -4.060529 3 6 0 -2.435759 0.026261 -3.185378 4 6 0 -1.239749 2.753712 -2.287645 5 6 0 -1.933424 1.925528 -1.414080 6 6 0 -1.739037 0.551236 -1.447741 7 1 0 -1.429799 2.879502 -4.695217 8 1 0 -0.847644 0.524199 -4.495605 9 1 0 -2.844126 2.298929 -0.980473 10 1 0 -0.762025 0.160787 -1.660604 11 1 0 -2.335073 -0.077574 -0.810573 12 1 0 -3.000520 2.596191 -3.851431 13 1 0 -2.204892 -1.024057 -3.180720 14 1 0 -3.449457 0.250099 -2.910434 15 1 0 -0.222785 2.509552 -2.532568 16 1 0 -1.460898 3.806034 -2.302753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390636 0.000000 3 C 2.417252 1.389568 0.000000 4 C 1.983081 2.637374 3.110523 0.000000 5 C 2.651019 2.852633 2.645194 1.389313 0.000000 6 C 3.111457 2.632769 1.944326 2.409486 1.388379 7 H 1.075590 2.130685 3.381206 2.418335 3.453920 8 H 2.120995 1.075791 2.118194 3.162208 3.555058 9 H 3.177932 3.560526 3.192709 2.118856 1.075556 10 H 3.401186 2.697893 2.268131 2.710103 2.132431 11 H 3.995001 3.433590 2.379205 3.376041 2.130249 12 H 1.074179 2.128674 2.714244 2.360202 2.743932 13 H 3.386292 2.137094 1.075402 4.000078 3.448878 14 H 2.711249 2.130998 1.073908 3.396874 2.710072 15 H 2.351989 2.719594 3.389712 1.074158 2.125649 16 H 2.402231 3.432491 4.002007 1.075415 2.132914 6 7 8 9 10 6 C 0.000000 7 H 4.007810 0.000000 8 H 3.175655 2.434379 0.000000 9 H 2.119904 4.017052 4.414947 0.000000 10 H 1.073458 4.128705 2.859480 3.060943 0.000000 11 H 1.075474 4.965307 4.019208 2.436344 1.803842 12 H 3.398662 1.805382 3.056630 2.890540 3.967591 13 H 2.387841 4.258197 2.442978 4.036328 2.407587 14 H 2.270615 3.765398 3.058974 2.879042 2.965188 15 H 2.703861 2.504156 2.861047 3.053651 2.562771 16 H 3.376702 2.565797 3.994386 2.435797 3.766776 11 12 13 14 15 11 H 0.000000 12 H 4.103493 0.000000 13 H 2.555459 3.766839 0.000000 14 H 2.399716 2.567327 1.801519 0.000000 15 H 3.757691 3.076153 4.103077 3.957186 0.000000 16 H 4.251258 2.496509 4.965293 4.119261 1.807375 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 1.011139 -1.159925 0.277794 2 6 0 1.396814 0.064070 -0.257892 3 6 0 0.882656 1.253666 0.243507 4 6 0 -0.890803 -1.248257 -0.276665 5 6 0 -1.406290 -0.072107 0.253556 6 6 0 -0.997596 1.158617 -0.242312 7 1 0 1.383005 -2.064729 -0.169352 8 1 0 1.811648 0.073897 -1.250436 9 1 0 -1.827612 -0.106379 1.242563 10 1 0 -0.788479 1.263186 -1.289999 11 1 0 -1.356620 2.057393 0.226674 12 1 0 0.833561 -1.231044 1.334803 13 1 0 1.157152 2.187236 -0.214302 14 1 0 0.666725 1.330510 1.292672 15 1 0 -0.697894 -1.297636 -1.332205 16 1 0 -1.157000 -2.188819 0.171663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6033801 4.1858969 2.5212798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5135985247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617075091 A.U. after 14 cycles Convg = 0.3594D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344195 -0.004910950 -0.001214986 2 6 -0.000242646 0.000578694 -0.005751798 3 6 -0.008350389 0.002979600 0.002549350 4 6 0.001074911 -0.000407171 0.002145247 5 6 -0.000514268 0.004720250 0.000947906 6 6 0.006634633 -0.005230644 -0.000288641 7 1 -0.000769621 -0.000087179 -0.001087847 8 1 0.000152877 0.000105191 -0.000413922 9 1 -0.000301963 -0.000122116 0.000327309 10 1 0.003101635 0.002047087 0.007731263 11 1 0.001619192 0.000297547 0.002349620 12 1 -0.000058317 0.000101558 -0.001471338 13 1 -0.000282902 -0.000213874 -0.002051952 14 1 -0.002988196 -0.002366632 -0.007488085 15 1 0.000521605 0.001811166 0.001279502 16 1 0.001747643 0.000697472 0.002438373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350389 RMS 0.002967255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010836682 RMS 0.003589828 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05173 0.00244 0.00882 0.02126 0.02208 Eigenvalues --- 0.02294 0.02307 0.02340 0.02777 0.03120 Eigenvalues --- 0.03302 0.03776 0.04484 0.06359 0.06680 Eigenvalues --- 0.07706 0.08495 0.08992 0.09878 0.11344 Eigenvalues --- 0.12030 0.12680 0.13346 0.14958 0.15043 Eigenvalues --- 0.15856 0.19840 0.25191 0.36030 0.36030 Eigenvalues --- 0.36036 0.36044 0.36059 0.36059 0.36060 Eigenvalues --- 0.36085 0.36369 0.36387 0.43648 0.44933 Eigenvalues --- 0.47154 0.488121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D16 D8 A25 D22 1 0.27136 0.21341 0.20804 -0.20762 0.20082 D17 R7 D13 D10 D31 1 0.19938 -0.19265 0.19057 0.18399 0.18324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03351 0.07597 0.00143 -0.05173 2 R2 -0.66012 -0.07971 -0.00348 0.00244 3 R3 0.00172 -0.00054 0.00056 0.00882 4 R4 0.00143 0.00099 0.00028 0.02126 5 R5 -0.03172 -0.08787 0.00019 0.02208 6 R6 0.00000 0.00091 0.00031 0.02294 7 R7 0.65973 -0.19265 0.00005 0.02307 8 R8 -0.00173 -0.00202 -0.00031 0.02340 9 R9 -0.00144 0.00179 0.00144 0.02777 10 R10 -0.03282 0.08926 0.00017 0.03120 11 R11 -0.00144 0.00259 -0.00018 0.03302 12 R12 -0.00173 -0.00032 0.00034 0.03776 13 R13 0.03109 -0.06643 -0.00032 0.04484 14 R14 0.00000 0.00083 -0.00075 0.06359 15 R15 0.00143 0.00261 0.00053 0.06680 16 R16 0.00172 -0.00336 0.01164 0.07706 17 A1 0.07228 0.13579 -0.00097 0.08495 18 A2 -0.00268 -0.05834 0.00091 0.08992 19 A3 -0.01342 -0.00793 0.00795 0.09878 20 A4 -0.01560 -0.04954 -0.00343 0.11344 21 A5 0.00789 0.05338 0.00051 0.12030 22 A6 -0.01553 -0.01410 0.00030 0.12680 23 A7 -0.00138 -0.01281 0.00948 0.13346 24 A8 0.00986 -0.01232 -0.00004 0.14958 25 A9 -0.00846 0.01092 -0.00143 0.15043 26 A10 -0.07249 -0.14861 0.00304 0.15856 27 A11 0.00165 0.07600 -0.00280 0.19840 28 A12 0.01269 -0.00709 -0.02403 0.25191 29 A13 0.01613 0.05519 -0.00006 0.36030 30 A14 -0.00697 -0.07377 -0.00010 0.36030 31 A15 0.01574 0.02172 0.00091 0.36036 32 A16 -0.07248 0.10740 0.00061 0.36044 33 A17 -0.00779 0.06478 0.00002 0.36059 34 A18 0.01636 -0.03683 -0.00014 0.36059 35 A19 0.01345 -0.02401 0.00025 0.36060 36 A20 0.00146 -0.04771 0.00033 0.36085 37 A21 0.01593 -0.01479 0.00013 0.36369 38 A22 0.00132 0.01129 0.00050 0.36387 39 A23 -0.01045 -0.00569 -0.00957 0.43648 40 A24 0.00906 -0.00369 -0.00185 0.44933 41 A25 0.07239 -0.20762 -0.00175 0.47154 42 A26 0.00710 -0.03740 -0.01084 0.48812 43 A27 -0.01619 0.03983 0.000001000.00000 44 A28 -0.01324 -0.01052 0.000001000.00000 45 A29 -0.00076 0.08141 0.000001000.00000 46 A30 -0.01604 0.02844 0.000001000.00000 47 D1 0.06081 0.10403 0.000001000.00000 48 D2 0.06247 0.14539 0.000001000.00000 49 D3 0.05329 0.08470 0.000001000.00000 50 D4 0.05494 0.12607 0.000001000.00000 51 D5 -0.01129 -0.07126 0.000001000.00000 52 D6 -0.00963 -0.02989 0.000001000.00000 53 D7 0.00155 0.27136 0.000001000.00000 54 D8 0.04006 0.20804 0.000001000.00000 55 D9 0.08792 0.15488 0.000001000.00000 56 D10 -0.08712 0.18399 0.000001000.00000 57 D11 -0.04861 0.12067 0.000001000.00000 58 D12 -0.00075 0.06751 0.000001000.00000 59 D13 -0.03861 0.19057 0.000001000.00000 60 D14 -0.00010 0.12725 0.000001000.00000 61 D15 0.04776 0.07409 0.000001000.00000 62 D16 0.05946 0.21341 0.000001000.00000 63 D17 0.05358 0.19938 0.000001000.00000 64 D18 -0.01157 0.01117 0.000001000.00000 65 D19 0.06150 0.16742 0.000001000.00000 66 D20 0.05562 0.15339 0.000001000.00000 67 D21 -0.00952 -0.03481 0.000001000.00000 68 D22 -0.00108 0.20082 0.000001000.00000 69 D23 0.03902 0.10063 0.000001000.00000 70 D24 0.08722 0.13922 0.000001000.00000 71 D25 -0.08809 0.13142 0.000001000.00000 72 D26 -0.04798 0.03123 0.000001000.00000 73 D27 0.00022 0.06982 0.000001000.00000 74 D28 -0.03993 0.12093 0.000001000.00000 75 D29 0.00017 0.02073 0.000001000.00000 76 D30 0.04837 0.05933 0.000001000.00000 77 D31 -0.06044 0.18324 0.000001000.00000 78 D32 -0.06212 0.17854 0.000001000.00000 79 D33 0.01108 0.00107 0.000001000.00000 80 D34 0.00941 -0.00363 0.000001000.00000 81 D35 -0.05374 0.17347 0.000001000.00000 82 D36 -0.05541 0.16876 0.000001000.00000 83 D37 -0.05928 0.14924 0.000001000.00000 84 D38 0.01180 -0.04135 0.000001000.00000 85 D39 -0.05304 0.16572 0.000001000.00000 86 D40 -0.06172 0.15354 0.000001000.00000 87 D41 0.00936 -0.03705 0.000001000.00000 88 D42 -0.05548 0.17002 0.000001000.00000 RFO step: Lambda0=3.967411882D-05 Lambda=-7.13155588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06309223 RMS(Int)= 0.00240841 Iteration 2 RMS(Cart)= 0.00226480 RMS(Int)= 0.00127518 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00127518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62792 -0.00822 0.00000 -0.01049 -0.01090 2.61702 R2 5.87980 0.01078 0.00000 0.02529 0.02565 5.90545 R3 2.03257 0.00020 0.00000 0.00188 0.00188 2.03445 R4 2.02990 -0.00018 0.00000 0.00101 0.00101 2.03092 R5 2.62590 -0.00291 0.00000 0.00024 -0.00020 2.62571 R6 2.03295 0.00026 0.00000 0.00025 0.00025 2.03320 R7 5.87804 0.01084 0.00000 0.01741 0.01781 5.89584 R8 2.03222 0.00014 0.00000 0.00138 0.00138 2.03359 R9 2.02939 0.00041 0.00000 0.00126 0.00126 2.03065 R10 2.62542 -0.00468 0.00000 -0.00322 -0.00366 2.62176 R11 2.02987 -0.00021 0.00000 0.00089 0.00089 2.03076 R12 2.03224 0.00029 0.00000 0.00171 0.00171 2.03395 R13 2.62366 0.00078 0.00000 0.00569 0.00528 2.62893 R14 2.03251 0.00035 0.00000 0.00058 0.00058 2.03309 R15 2.02854 0.00055 0.00000 0.00207 0.00207 2.03061 R16 2.03235 0.00032 0.00000 0.00225 0.00225 2.03460 A1 0.99892 0.00815 0.00000 0.02905 0.02956 1.02848 A2 2.07646 -0.00403 0.00000 -0.01365 -0.01514 2.06132 A3 2.07507 -0.00019 0.00000 -0.04022 -0.04313 2.03195 A4 2.46635 -0.00336 0.00000 0.02128 0.02092 2.48727 A5 1.67810 0.00066 0.00000 0.03449 0.03543 1.71352 A6 1.99384 0.00118 0.00000 -0.01462 -0.01843 1.97541 A7 2.10818 -0.00671 0.00000 -0.03778 -0.03846 2.06972 A8 2.06052 0.00258 0.00000 0.01915 0.01944 2.07996 A9 2.05756 0.00452 0.00000 0.02244 0.02279 2.08035 A10 1.00277 0.00459 0.00000 0.01382 0.01495 1.01772 A11 2.08878 -0.00343 0.00000 -0.03518 -0.03633 2.05245 A12 2.08079 0.00022 0.00000 -0.02784 -0.03069 2.05010 A13 2.45372 -0.00140 0.00000 0.01708 0.01624 2.46996 A14 1.67729 0.00232 0.00000 0.05016 0.04961 1.72690 A15 1.98789 -0.00007 0.00000 -0.00402 -0.00900 1.97889 A16 1.00841 0.00696 0.00000 0.02929 0.02985 1.03826 A17 1.66987 0.00182 0.00000 0.04565 0.04758 1.71745 A18 2.45734 -0.00311 0.00000 -0.01483 -0.01549 2.44185 A19 2.07211 -0.00003 0.00000 -0.03700 -0.03956 2.03255 A20 2.08228 -0.00325 0.00000 0.00733 0.00738 2.08966 A21 1.99754 0.00019 0.00000 -0.01711 -0.01846 1.97908 A22 2.10008 -0.00454 0.00000 -0.03478 -0.03555 2.06453 A23 2.05930 0.00224 0.00000 0.01503 0.01535 2.07465 A24 2.06232 0.00317 0.00000 0.02295 0.02338 2.08570 A25 1.01195 0.00334 0.00000 0.01237 0.01355 1.02550 A26 1.68099 0.00293 0.00000 0.04485 0.04441 1.72540 A27 2.44239 -0.00089 0.00000 0.03235 0.03164 2.47404 A28 2.08550 -0.00032 0.00000 -0.03517 -0.03785 2.04765 A29 2.07921 -0.00212 0.00000 -0.01508 -0.01646 2.06275 A30 1.99240 -0.00087 0.00000 -0.01852 -0.02333 1.96907 D1 0.72759 0.00620 0.00000 0.02454 0.02380 0.75139 D2 -2.05054 0.00399 0.00000 0.00785 0.00733 -2.04321 D3 3.08035 0.00476 0.00000 0.05900 0.05782 3.13817 D4 0.30222 0.00255 0.00000 0.04230 0.04134 0.34356 D5 -0.63191 -0.00059 0.00000 -0.07474 -0.07328 -0.70519 D6 2.87315 -0.00279 0.00000 -0.09143 -0.08975 2.78339 D7 3.10515 0.00198 0.00000 0.00742 0.00719 3.11235 D8 0.99339 0.00514 0.00000 0.08259 0.08275 1.07615 D9 -1.45826 0.00265 0.00000 -0.01796 -0.01863 -1.47689 D10 1.41624 -0.00257 0.00000 0.00663 0.00694 1.42318 D11 -0.69552 0.00059 0.00000 0.08180 0.08250 -0.61302 D12 3.13601 -0.00189 0.00000 -0.01875 -0.01888 3.11713 D13 -1.07368 -0.00078 0.00000 -0.07249 -0.07270 -1.14638 D14 3.09775 0.00238 0.00000 0.00267 0.00286 3.10061 D15 0.64609 -0.00011 0.00000 -0.09787 -0.09851 0.54757 D16 -0.75721 -0.00279 0.00000 -0.01114 -0.01055 -0.76776 D17 -3.09117 -0.00309 0.00000 -0.04598 -0.04452 -3.13570 D18 0.59946 0.00351 0.00000 0.08963 0.08839 0.68785 D19 2.02152 -0.00097 0.00000 0.00489 0.00525 2.02677 D20 -0.31245 -0.00127 0.00000 -0.02995 -0.02873 -0.34117 D21 -2.90500 0.00533 0.00000 0.10566 0.10419 -2.80081 D22 3.11530 0.00241 0.00000 0.01043 0.01009 3.12539 D23 -1.06397 -0.00064 0.00000 -0.07257 -0.07222 -1.13619 D24 1.40135 -0.00165 0.00000 -0.04209 -0.04170 1.35965 D25 -1.44801 0.00264 0.00000 -0.03954 -0.04056 -1.48857 D26 0.65591 -0.00042 0.00000 -0.12254 -0.12288 0.53303 D27 3.12123 -0.00142 0.00000 -0.09205 -0.09235 3.02887 D28 1.00443 0.00490 0.00000 0.08190 0.08175 1.08618 D29 3.10835 0.00185 0.00000 -0.00110 -0.00057 3.10778 D30 -0.70952 0.00084 0.00000 0.02938 0.02996 -0.67956 D31 0.71396 0.00754 0.00000 0.02558 0.02484 0.73880 D32 -2.05150 0.00426 0.00000 0.01097 0.01036 -2.04114 D33 -0.64314 0.00015 0.00000 -0.08577 -0.08486 -0.72800 D34 2.87458 -0.00312 0.00000 -0.10037 -0.09934 2.77524 D35 3.05543 0.00610 0.00000 0.01041 0.01017 3.06560 D36 0.28997 0.00282 0.00000 -0.00419 -0.00431 0.28566 D37 -0.74320 -0.00413 0.00000 -0.01066 -0.01006 -0.75326 D38 0.62148 0.00252 0.00000 0.08644 0.08514 0.70662 D39 -3.06847 -0.00436 0.00000 -0.05648 -0.05512 -3.12359 D40 2.02162 -0.00105 0.00000 0.00227 0.00272 2.02433 D41 -2.89688 0.00560 0.00000 0.09937 0.09792 -2.79897 D42 -0.30365 -0.00129 0.00000 -0.04355 -0.04235 -0.34600 Item Value Threshold Converged? Maximum Force 0.010837 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.245922 0.001800 NO RMS Displacement 0.063374 0.001200 NO Predicted change in Energy=-4.085983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021742 2.230656 -4.044940 2 6 0 -1.772284 0.869153 -4.089011 3 6 0 -2.465109 0.037765 -3.217577 4 6 0 -1.223992 2.738069 -2.267817 5 6 0 -1.927525 1.935715 -1.381202 6 6 0 -1.711189 0.562043 -1.420993 7 1 0 -1.478282 2.867992 -4.721321 8 1 0 -0.858170 0.517601 -4.534452 9 1 0 -2.832189 2.317055 -0.941153 10 1 0 -0.699767 0.225790 -1.557461 11 1 0 -2.270477 -0.060696 -0.743797 12 1 0 -3.047578 2.525035 -3.918393 13 1 0 -2.254854 -1.016709 -3.261580 14 1 0 -3.501680 0.258905 -3.040571 15 1 0 -0.187611 2.494841 -2.414734 16 1 0 -1.424445 3.794877 -2.305697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384869 0.000000 3 C 2.385346 1.389464 0.000000 4 C 2.012968 2.666500 3.119946 0.000000 5 C 2.681672 2.914427 2.695086 1.387377 0.000000 6 C 3.125029 2.686330 2.017667 2.385280 1.391172 7 H 1.076587 2.116982 3.353396 2.470066 3.496763 8 H 2.127929 1.075924 2.132289 3.194048 3.619054 9 H 3.209016 3.623373 3.242225 2.126873 1.075863 10 H 3.457551 2.823642 2.430591 2.662887 2.112416 11 H 4.026128 3.507602 2.483377 3.354229 2.123572 12 H 1.074715 2.097005 2.648948 2.468856 2.835340 13 H 3.348637 2.115181 1.076131 4.018532 3.515647 14 H 2.662100 2.112449 1.074576 3.454167 2.836047 15 H 2.468077 2.820861 3.445109 1.074630 2.099550 16 H 2.414232 3.443990 4.003798 1.076318 2.136413 6 7 8 9 10 6 C 0.000000 7 H 4.032842 0.000000 8 H 3.228505 2.437991 0.000000 9 H 2.137043 4.052934 4.477341 0.000000 10 H 1.074553 4.194917 2.995450 3.049664 0.000000 11 H 1.076662 5.002548 4.086331 2.451156 1.791998 12 H 3.446197 1.795830 3.033616 2.992258 4.046324 13 H 2.485113 4.221944 2.434140 4.102643 2.620328 14 H 2.433266 3.704916 3.047417 3.015253 3.170399 15 H 2.654151 2.669348 2.975287 3.032630 2.479075 16 H 3.363947 2.587905 4.003568 2.455134 3.717983 11 12 13 14 15 11 H 0.000000 12 H 4.167487 0.000000 13 H 2.693220 3.688328 0.000000 14 H 2.625485 2.472271 1.797390 0.000000 15 H 3.696096 3.231302 4.161925 4.046497 0.000000 16 H 4.245085 2.616839 4.975405 4.166298 1.797705 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 1.008070 -1.160443 0.265935 2 6 0 1.420832 0.036576 -0.294988 3 6 0 0.941767 1.223888 0.244824 4 6 0 -0.932210 -1.217470 -0.267076 5 6 0 -1.432779 -0.050039 0.290913 6 6 0 -1.015835 1.166194 -0.240399 7 1 0 1.381487 -2.075759 -0.160438 8 1 0 1.819418 0.037589 -1.294358 9 1 0 -1.836462 -0.082241 1.287650 10 1 0 -0.927113 1.233025 -1.309196 11 1 0 -1.392175 2.071397 0.204774 12 1 0 0.943197 -1.188828 1.338315 13 1 0 1.268403 2.144415 -0.206836 14 1 0 0.852556 1.281662 1.314131 15 1 0 -0.864807 -1.245085 -1.339234 16 1 0 -1.183571 -2.168416 0.169935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6685108 3.9741627 2.4782986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8363415956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615845383 A.U. after 13 cycles Convg = 0.4823D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003449913 0.001532953 -0.010393705 2 6 0.002025146 -0.003015345 0.004196251 3 6 0.000844846 -0.006555656 -0.005028673 4 6 -0.001188076 0.009388146 0.001424188 5 6 -0.004850803 -0.001401034 -0.004653809 6 6 -0.000820340 -0.000897583 0.009062098 7 1 0.001113485 0.001868846 0.001893603 8 1 0.000481213 0.000303382 0.002026879 9 1 -0.001176849 -0.001814622 -0.001945128 10 1 -0.000785913 -0.002478862 -0.005237772 11 1 -0.001498830 -0.001487143 -0.002045466 12 1 0.001826872 0.005132679 0.008081821 13 1 0.000233067 -0.000911433 0.003670992 14 1 0.000714370 0.000857755 0.005411533 15 1 -0.000919778 -0.000936570 -0.009580698 16 1 0.000551678 0.000414487 0.003117884 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393705 RMS 0.003958218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008202878 RMS 0.003702033 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04977 0.00526 0.00975 0.02136 0.02165 Eigenvalues --- 0.02288 0.02311 0.02444 0.02768 0.03365 Eigenvalues --- 0.03425 0.03984 0.04634 0.06538 0.06721 Eigenvalues --- 0.08418 0.08961 0.09144 0.09853 0.11122 Eigenvalues --- 0.11748 0.12400 0.13444 0.14949 0.15033 Eigenvalues --- 0.15899 0.19735 0.29302 0.36030 0.36030 Eigenvalues --- 0.36036 0.36049 0.36059 0.36060 0.36068 Eigenvalues --- 0.36085 0.36370 0.36392 0.44644 0.45351 Eigenvalues --- 0.47152 0.493211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D8 D16 R7 A25 1 0.26636 0.23038 0.21516 -0.21199 -0.20387 D22 D10 D17 D31 D32 1 0.19243 0.18632 0.18506 0.18170 0.17679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03223 0.07645 0.00313 -0.04977 2 R2 -0.65803 -0.09294 0.00232 0.00526 3 R3 0.00172 -0.00014 0.00137 0.00975 4 R4 0.00143 0.00134 -0.00064 0.02136 5 R5 -0.03130 -0.08723 -0.00060 0.02165 6 R6 0.00000 0.00089 0.00017 0.02288 7 R7 0.65722 -0.21199 0.00002 0.02311 8 R8 -0.00172 -0.00179 -0.00315 0.02444 9 R9 -0.00143 0.00195 0.00350 0.02768 10 R10 -0.03121 0.09034 -0.00178 0.03365 11 R11 -0.00143 0.00287 -0.00362 0.03425 12 R12 -0.00172 0.00000 -0.00163 0.03984 13 R13 0.03098 -0.06524 0.00143 0.04634 14 R14 0.00000 0.00081 0.00455 0.06538 15 R15 0.00143 0.00291 0.00262 0.06721 16 R16 0.00172 -0.00298 0.00118 0.08418 17 A1 0.07361 0.14237 -0.00973 0.08961 18 A2 -0.00552 -0.06793 0.00358 0.09144 19 A3 -0.01856 -0.02668 -0.00045 0.09853 20 A4 -0.01734 -0.04223 -0.00042 0.11122 21 A5 0.01357 0.06693 -0.00110 0.11748 22 A6 -0.01631 -0.02442 -0.00011 0.12400 23 A7 -0.00104 -0.01752 -0.00463 0.13444 24 A8 0.00867 -0.00935 0.00076 0.14949 25 A9 -0.00765 0.01370 -0.00015 0.15033 26 A10 -0.07389 -0.14418 0.00077 0.15899 27 A11 0.00521 0.07327 0.00001 0.19735 28 A12 0.01778 -0.00706 0.02394 0.29302 29 A13 0.01686 0.06127 -0.00004 0.36030 30 A14 -0.01268 -0.07027 0.00001 0.36030 31 A15 0.01591 0.02492 0.00000 0.36036 32 A16 -0.07482 0.11407 0.00098 0.36049 33 A17 -0.01310 0.08190 -0.00004 0.36059 34 A18 0.02015 -0.04144 0.00011 0.36060 35 A19 0.01872 -0.04286 0.00184 0.36068 36 A20 0.00112 -0.04727 0.00008 0.36085 37 A21 0.01698 -0.02306 -0.00038 0.36370 38 A22 0.00151 0.00314 -0.00106 0.36392 39 A23 -0.00946 -0.00311 0.00763 0.44644 40 A24 0.00791 0.00151 0.01458 0.45351 41 A25 0.07335 -0.20387 -0.00028 0.47152 42 A26 0.01302 -0.03701 0.01161 0.49321 43 A27 -0.01760 0.04887 0.000001000.00000 44 A28 -0.01821 -0.01089 0.000001000.00000 45 A29 -0.00464 0.08404 0.000001000.00000 46 A30 -0.01623 0.02841 0.000001000.00000 47 D1 0.06260 0.10305 0.000001000.00000 48 D2 0.06419 0.14175 0.000001000.00000 49 D3 0.05415 0.09435 0.000001000.00000 50 D4 0.05575 0.13304 0.000001000.00000 51 D5 -0.00925 -0.08264 0.000001000.00000 52 D6 -0.00765 -0.04394 0.000001000.00000 53 D7 0.00090 0.26636 0.000001000.00000 54 D8 0.03970 0.23038 0.000001000.00000 55 D9 0.08936 0.13989 0.000001000.00000 56 D10 -0.08889 0.18632 0.000001000.00000 57 D11 -0.05009 0.15035 0.000001000.00000 58 D12 -0.00043 0.05985 0.000001000.00000 59 D13 -0.03891 0.17575 0.000001000.00000 60 D14 -0.00011 0.13977 0.000001000.00000 61 D15 0.04954 0.04928 0.000001000.00000 62 D16 0.06320 0.21516 0.000001000.00000 63 D17 0.05368 0.18506 0.000001000.00000 64 D18 -0.00956 0.04168 0.000001000.00000 65 D19 0.06490 0.17179 0.000001000.00000 66 D20 0.05538 0.14170 0.000001000.00000 67 D21 -0.00786 -0.00168 0.000001000.00000 68 D22 0.00043 0.19243 0.000001000.00000 69 D23 0.03898 0.08082 0.000001000.00000 70 D24 0.08791 0.12783 0.000001000.00000 71 D25 -0.08807 0.11180 0.000001000.00000 72 D26 -0.04951 0.00019 0.000001000.00000 73 D27 -0.00059 0.04719 0.000001000.00000 74 D28 -0.03842 0.13815 0.000001000.00000 75 D29 0.00013 0.02654 0.000001000.00000 76 D30 0.04906 0.07355 0.000001000.00000 77 D31 -0.06194 0.18170 0.000001000.00000 78 D32 -0.06351 0.17679 0.000001000.00000 79 D33 0.00905 -0.01563 0.000001000.00000 80 D34 0.00748 -0.02054 0.000001000.00000 81 D35 -0.05555 0.17165 0.000001000.00000 82 D36 -0.05713 0.16674 0.000001000.00000 83 D37 -0.06255 0.15289 0.000001000.00000 84 D38 0.00974 -0.00804 0.000001000.00000 85 D39 -0.05391 0.15162 0.000001000.00000 86 D40 -0.06465 0.15685 0.000001000.00000 87 D41 0.00763 -0.00407 0.000001000.00000 88 D42 -0.05602 0.15559 0.000001000.00000 RFO step: Lambda0=1.965341599D-04 Lambda=-6.27368440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03454481 RMS(Int)= 0.00148703 Iteration 2 RMS(Cart)= 0.00149823 RMS(Int)= 0.00078668 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00078668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61702 0.00772 0.00000 0.00302 0.00295 2.61997 R2 5.90545 -0.00446 0.00000 0.04578 0.04578 5.95123 R3 2.03445 0.00048 0.00000 -0.00094 -0.00094 2.03351 R4 2.03092 0.00061 0.00000 -0.00073 -0.00073 2.03018 R5 2.62571 0.00438 0.00000 0.00558 0.00553 2.63124 R6 2.03320 -0.00053 0.00000 -0.00015 -0.00015 2.03305 R7 5.89584 -0.00259 0.00000 0.06970 0.06980 5.96564 R8 2.03359 0.00079 0.00000 -0.00024 -0.00024 2.03336 R9 2.03065 0.00038 0.00000 -0.00032 -0.00032 2.03034 R10 2.62176 0.00635 0.00000 -0.00056 -0.00061 2.62115 R11 2.03076 0.00063 0.00000 -0.00057 -0.00057 2.03018 R12 2.03395 0.00019 0.00000 -0.00087 -0.00087 2.03308 R13 2.62893 0.00464 0.00000 0.00335 0.00328 2.63221 R14 2.03309 -0.00045 0.00000 -0.00007 -0.00007 2.03302 R15 2.03061 0.00070 0.00000 -0.00059 -0.00059 2.03002 R16 2.03460 0.00035 0.00000 -0.00091 -0.00091 2.03369 A1 1.02848 -0.00687 0.00000 -0.02271 -0.02176 1.00672 A2 2.06132 0.00427 0.00000 0.02341 0.02191 2.08323 A3 2.03195 0.00247 0.00000 0.04336 0.04092 2.07286 A4 2.48727 0.00215 0.00000 -0.02514 -0.02563 2.46164 A5 1.71352 -0.00210 0.00000 -0.03353 -0.03324 1.68028 A6 1.97541 -0.00081 0.00000 0.01725 0.01301 1.98842 A7 2.06972 0.00814 0.00000 0.03381 0.03374 2.10346 A8 2.07996 -0.00421 0.00000 -0.01675 -0.01679 2.06317 A9 2.08035 -0.00459 0.00000 -0.01624 -0.01614 2.06421 A10 1.01772 -0.00603 0.00000 -0.00632 -0.00583 1.01189 A11 2.05245 0.00301 0.00000 0.01064 0.01030 2.06275 A12 2.05010 0.00247 0.00000 0.02435 0.02365 2.07375 A13 2.46996 0.00207 0.00000 -0.01600 -0.01605 2.45390 A14 1.72690 -0.00146 0.00000 -0.01729 -0.01764 1.70926 A15 1.97889 -0.00084 0.00000 0.00814 0.00686 1.98575 A16 1.03826 -0.00739 0.00000 -0.02918 -0.02815 1.01011 A17 1.71745 -0.00209 0.00000 -0.04102 -0.03931 1.67814 A18 2.44185 0.00445 0.00000 0.01435 0.01364 2.45549 A19 2.03255 0.00279 0.00000 0.04199 0.03993 2.07248 A20 2.08966 0.00325 0.00000 -0.00072 -0.00114 2.08852 A21 1.97908 -0.00185 0.00000 0.01033 0.00910 1.98818 A22 2.06453 0.00820 0.00000 0.03730 0.03714 2.10167 A23 2.07465 -0.00351 0.00000 -0.01221 -0.01224 2.06241 A24 2.08570 -0.00512 0.00000 -0.02055 -0.02043 2.06527 A25 1.02550 -0.00635 0.00000 -0.00720 -0.00665 1.01885 A26 1.72540 -0.00140 0.00000 -0.01509 -0.01532 1.71008 A27 2.47404 0.00176 0.00000 -0.02395 -0.02407 2.44997 A28 2.04765 0.00236 0.00000 0.02920 0.02844 2.07610 A29 2.06275 0.00290 0.00000 -0.00018 -0.00074 2.06201 A30 1.96907 -0.00043 0.00000 0.01620 0.01505 1.98413 D1 0.75139 -0.00520 0.00000 0.00067 0.00038 0.75177 D2 -2.04321 -0.00221 0.00000 0.00130 0.00111 -2.04210 D3 3.13817 -0.00495 0.00000 -0.03935 -0.04040 3.09776 D4 0.34356 -0.00196 0.00000 -0.03872 -0.03967 0.30389 D5 -0.70519 0.00307 0.00000 0.08592 0.08733 -0.61786 D6 2.78339 0.00607 0.00000 0.08655 0.08806 2.87145 D7 3.11235 0.00090 0.00000 -0.00467 -0.00504 3.10731 D8 1.07615 -0.00356 0.00000 -0.04903 -0.04910 1.02704 D9 -1.47689 -0.00267 0.00000 -0.00275 -0.00293 -1.47982 D10 1.42318 0.00311 0.00000 -0.02773 -0.02746 1.39572 D11 -0.61302 -0.00134 0.00000 -0.07209 -0.07153 -0.68455 D12 3.11713 -0.00046 0.00000 -0.02581 -0.02536 3.09177 D13 -1.14638 0.00598 0.00000 0.06945 0.06876 -1.07762 D14 3.10061 0.00153 0.00000 0.02509 0.02469 3.12530 D15 0.54757 0.00241 0.00000 0.07137 0.07086 0.61844 D16 -0.76776 0.00543 0.00000 -0.01196 -0.01152 -0.77928 D17 -3.13570 0.00472 0.00000 0.01138 0.01183 -3.12387 D18 0.68785 -0.00176 0.00000 -0.05510 -0.05527 0.63258 D19 2.02677 0.00251 0.00000 -0.01269 -0.01238 2.01439 D20 -0.34117 0.00181 0.00000 0.01065 0.01097 -0.33020 D21 -2.80081 -0.00468 0.00000 -0.05583 -0.05612 -2.85693 D22 3.12539 0.00017 0.00000 -0.00805 -0.00842 3.11697 D23 -1.13619 0.00555 0.00000 0.06841 0.06839 -1.06780 D24 1.35965 0.00470 0.00000 0.03028 0.03034 1.38999 D25 -1.48857 -0.00305 0.00000 0.01017 0.00976 -1.47881 D26 0.53303 0.00232 0.00000 0.08664 0.08657 0.61960 D27 3.02887 0.00147 0.00000 0.04851 0.04851 3.07739 D28 1.08618 -0.00446 0.00000 -0.04831 -0.04849 1.03769 D29 3.10778 0.00092 0.00000 0.02816 0.02832 3.13610 D30 -0.67956 0.00007 0.00000 -0.00997 -0.00974 -0.68930 D31 0.73880 -0.00485 0.00000 0.00308 0.00290 0.74169 D32 -2.04114 -0.00253 0.00000 -0.00619 -0.00651 -2.04765 D33 -0.72800 0.00379 0.00000 0.09943 0.10038 -0.62762 D34 2.77524 0.00611 0.00000 0.09016 0.09097 2.86621 D35 3.06560 -0.00216 0.00000 0.01357 0.01361 3.07920 D36 0.28566 0.00016 0.00000 0.00430 0.00420 0.28986 D37 -0.75326 0.00456 0.00000 -0.01866 -0.01832 -0.77158 D38 0.70662 -0.00258 0.00000 -0.06214 -0.06234 0.64428 D39 -3.12359 0.00434 0.00000 0.01055 0.01084 -3.11275 D40 2.02433 0.00259 0.00000 -0.00746 -0.00713 2.01720 D41 -2.79897 -0.00455 0.00000 -0.05094 -0.05116 -2.85012 D42 -0.34600 0.00237 0.00000 0.02176 0.02202 -0.32397 Item Value Threshold Converged? Maximum Force 0.008203 0.000450 NO RMS Force 0.003702 0.000300 NO Maximum Displacement 0.145251 0.001800 NO RMS Displacement 0.034742 0.001200 NO Predicted change in Energy=-3.387434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020034 2.230040 -4.073158 2 6 0 -1.775934 0.865297 -4.082091 3 6 0 -2.457245 0.019399 -3.210871 4 6 0 -1.223189 2.763863 -2.256447 5 6 0 -1.926970 1.933059 -1.397160 6 6 0 -1.721879 0.555569 -1.422674 7 1 0 -1.453910 2.871558 -4.725788 8 1 0 -0.855181 0.516165 -4.515401 9 1 0 -2.838430 2.305592 -0.963727 10 1 0 -0.729876 0.180609 -1.593940 11 1 0 -2.307011 -0.057158 -0.759082 12 1 0 -3.019278 2.575287 -3.882120 13 1 0 -2.226516 -1.031222 -3.238236 14 1 0 -3.485257 0.231266 -2.981404 15 1 0 -0.203757 2.519645 -2.491598 16 1 0 -1.432427 3.819124 -2.267003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386430 0.000000 3 C 2.412805 1.392391 0.000000 4 C 2.054354 2.691292 3.156882 0.000000 5 C 2.694035 2.893403 2.689394 1.387053 0.000000 6 C 3.149256 2.677938 2.006462 2.412557 1.392908 7 H 1.076089 2.131461 3.381784 2.482433 3.490606 8 H 2.118922 1.075843 2.124896 3.207873 3.588837 9 H 3.216215 3.595488 3.228256 2.118995 1.075827 10 H 3.465718 2.784589 2.371552 2.712098 2.131394 11 H 4.036922 3.489321 2.457581 3.372675 2.124274 12 H 1.074327 2.123666 2.701671 2.429879 2.789376 13 H 3.372768 2.124124 1.076006 4.046387 3.502322 14 H 2.708118 2.129623 1.074408 3.472256 2.798962 15 H 2.425710 2.781776 3.441917 1.074327 2.123992 16 H 2.476422 3.483911 4.047105 1.075857 2.135050 6 7 8 9 10 6 C 0.000000 7 H 4.043040 0.000000 8 H 3.212114 2.439388 0.000000 9 H 2.126005 4.048495 4.444065 0.000000 10 H 1.074243 4.192124 2.943338 3.059202 0.000000 11 H 1.076182 5.003990 4.067732 2.430406 1.800243 12 H 3.436769 1.802756 3.053579 2.936402 4.026365 13 H 2.463500 4.247519 2.430251 4.084380 2.532228 14 H 2.375776 3.760371 3.058041 2.965170 3.085409 15 H 2.702756 2.584246 2.921312 3.053147 2.560016 16 H 3.383410 2.635141 4.037084 2.442571 3.766349 11 12 13 14 15 11 H 0.000000 12 H 4.146138 0.000000 13 H 2.664862 3.748329 0.000000 14 H 2.531832 2.553989 1.801185 0.000000 15 H 3.750361 3.140670 4.154237 4.030488 0.000000 16 H 4.250210 2.583376 5.009964 4.194903 1.802420 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 0.958285 -1.228559 0.271607 2 6 0 1.416233 -0.041378 -0.278916 3 6 0 1.007593 1.183560 0.241941 4 6 0 -1.022806 -1.178948 -0.269862 5 6 0 -1.422595 0.032085 0.275560 6 6 0 -0.939281 1.231990 -0.240994 7 1 0 1.253722 -2.163890 -0.170931 8 1 0 1.810304 -0.063564 -1.279742 9 1 0 -1.826397 0.031338 1.272729 10 1 0 -0.788300 1.318477 -1.301052 11 1 0 -1.252376 2.148978 0.227273 12 1 0 0.800597 -1.279279 1.333087 13 1 0 1.373013 2.081614 -0.224703 14 1 0 0.865784 1.273703 1.303128 15 1 0 -0.863052 -1.240278 -1.330474 16 1 0 -1.357868 -2.099598 0.174667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925600 3.9948212 2.4568331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3400657183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619270174 A.U. after 13 cycles Convg = 0.5377D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038391 -0.004330782 -0.003963379 2 6 0.000720411 0.005817991 -0.000772810 3 6 -0.000879463 0.000368024 0.005119279 4 6 -0.000671396 -0.000886132 0.005040089 5 6 0.000833819 0.004727403 -0.004662849 6 6 -0.000124766 -0.004391641 -0.002739703 7 1 0.000313953 -0.000237063 0.000411256 8 1 0.000034812 -0.000161362 0.000257039 9 1 -0.000294670 -0.000487865 -0.000291502 10 1 0.000673752 0.000689472 0.001130446 11 1 0.000217968 -0.001028132 -0.000487728 12 1 0.000973606 0.000833783 0.001972736 13 1 -0.000194077 -0.000296391 0.001539378 14 1 -0.000414097 -0.000176313 -0.001212260 15 1 -0.000838074 -0.000254409 -0.002079347 16 1 -0.000313388 -0.000186584 0.000739354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005817991 RMS 0.002114574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005176148 RMS 0.001423803 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07795 0.00513 0.00914 0.01852 0.02199 Eigenvalues --- 0.02234 0.02303 0.02380 0.02628 0.03118 Eigenvalues --- 0.03362 0.03855 0.04555 0.06633 0.07110 Eigenvalues --- 0.08469 0.09091 0.09196 0.10250 0.11250 Eigenvalues --- 0.11917 0.12583 0.13280 0.15058 0.15104 Eigenvalues --- 0.15558 0.20628 0.30161 0.36029 0.36030 Eigenvalues --- 0.36032 0.36051 0.36059 0.36061 0.36071 Eigenvalues --- 0.36085 0.36370 0.36392 0.44742 0.45478 Eigenvalues --- 0.47227 0.493411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D16 D39 R7 D17 1 0.22933 0.21286 0.19413 -0.19329 0.19178 A25 D10 D22 D37 A1 1 -0.18850 0.18603 0.18447 0.17898 0.17232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03370 0.09201 -0.00528 -0.07795 2 R2 -0.65840 -0.07374 -0.00090 0.00513 3 R3 0.00173 0.00161 0.00097 0.00914 4 R4 0.00144 0.00347 0.00284 0.01852 5 R5 -0.03192 -0.11119 -0.00048 0.02199 6 R6 0.00000 0.00075 -0.00029 0.02234 7 R7 0.65915 -0.19329 0.00015 0.02303 8 R8 -0.00172 -0.00336 0.00057 0.02380 9 R9 -0.00143 0.00072 0.00056 0.02628 10 R10 -0.03320 0.10316 0.00066 0.03118 11 R11 -0.00143 0.00481 -0.00049 0.03362 12 R12 -0.00172 0.00102 -0.00037 0.03855 13 R13 0.03150 -0.09208 0.00084 0.04555 14 R14 0.00000 0.00065 -0.00007 0.06633 15 R15 0.00144 0.00071 -0.00002 0.07110 16 R16 0.00173 -0.00403 0.00003 0.08469 17 A1 0.07394 0.17232 0.00035 0.09091 18 A2 -0.00284 -0.10472 -0.00007 0.09196 19 A3 -0.01390 -0.02534 -0.00036 0.10250 20 A4 -0.01740 -0.03664 -0.00182 0.11250 21 A5 0.00840 0.07050 -0.00022 0.11917 22 A6 -0.01543 -0.00451 -0.00003 0.12583 23 A7 -0.00142 -0.02361 0.00129 0.13280 24 A8 0.00902 -0.00885 0.00031 0.15058 25 A9 -0.00752 0.01947 -0.00033 0.15104 26 A10 -0.07350 -0.14874 0.00125 0.15558 27 A11 0.00341 0.09863 0.00504 0.20628 28 A12 0.01526 -0.00472 0.00504 0.30161 29 A13 0.01619 0.06419 0.00023 0.36029 30 A14 -0.00946 -0.09156 -0.00007 0.36030 31 A15 0.01573 0.01756 0.00030 0.36032 32 A16 -0.07371 0.16393 -0.00005 0.36051 33 A17 -0.00818 0.06934 0.00009 0.36059 34 A18 0.01764 -0.04795 0.00038 0.36061 35 A19 0.01416 -0.04205 -0.00006 0.36071 36 A20 0.00170 -0.07134 0.00005 0.36085 37 A21 0.01570 -0.00770 -0.00003 0.36370 38 A22 0.00139 -0.01643 -0.00014 0.36392 39 A23 -0.00919 -0.00509 0.00250 0.44742 40 A24 0.00781 0.01362 0.00577 0.45478 41 A25 0.07347 -0.18850 0.00242 0.47227 42 A26 0.00945 -0.06195 -0.00589 0.49341 43 A27 -0.01650 0.04068 0.000001000.00000 44 A28 -0.01552 -0.00729 0.000001000.00000 45 A29 -0.00293 0.10453 0.000001000.00000 46 A30 -0.01590 0.02442 0.000001000.00000 47 D1 0.06222 0.09345 0.000001000.00000 48 D2 0.06340 0.13114 0.000001000.00000 49 D3 0.05477 0.11360 0.000001000.00000 50 D4 0.05595 0.15129 0.000001000.00000 51 D5 -0.01077 -0.14108 0.000001000.00000 52 D6 -0.00959 -0.10339 0.000001000.00000 53 D7 0.00191 0.22933 0.000001000.00000 54 D8 0.03976 0.16457 0.000001000.00000 55 D9 0.08857 0.16650 0.000001000.00000 56 D10 -0.08718 0.18603 0.000001000.00000 57 D11 -0.04933 0.12127 0.000001000.00000 58 D12 -0.00051 0.12320 0.000001000.00000 59 D13 -0.03832 0.11004 0.000001000.00000 60 D14 -0.00048 0.04528 0.000001000.00000 61 D15 0.04834 0.04721 0.000001000.00000 62 D16 0.06101 0.21286 0.000001000.00000 63 D17 0.05314 0.19178 0.000001000.00000 64 D18 -0.01110 -0.00516 0.000001000.00000 65 D19 0.06305 0.16963 0.000001000.00000 66 D20 0.05517 0.14855 0.000001000.00000 67 D21 -0.00906 -0.04839 0.000001000.00000 68 D22 -0.00164 0.18447 0.000001000.00000 69 D23 0.03863 0.04822 0.000001000.00000 70 D24 0.08723 0.09371 0.000001000.00000 71 D25 -0.08860 0.14444 0.000001000.00000 72 D26 -0.04833 0.00819 0.000001000.00000 73 D27 0.00027 0.05368 0.000001000.00000 74 D28 -0.03981 0.10354 0.000001000.00000 75 D29 0.00046 -0.03271 0.000001000.00000 76 D30 0.04906 0.01278 0.000001000.00000 77 D31 -0.06126 0.14393 0.000001000.00000 78 D32 -0.06284 0.16603 0.000001000.00000 79 D33 0.01129 -0.09529 0.000001000.00000 80 D34 0.00971 -0.07319 0.000001000.00000 81 D35 -0.05444 0.14015 0.000001000.00000 82 D36 -0.05602 0.16226 0.000001000.00000 83 D37 -0.06124 0.17898 0.000001000.00000 84 D38 0.01068 -0.02286 0.000001000.00000 85 D39 -0.05356 0.19413 0.000001000.00000 86 D40 -0.06302 0.15314 0.000001000.00000 87 D41 0.00890 -0.04871 0.000001000.00000 88 D42 -0.05535 0.16828 0.000001000.00000 RFO step: Lambda0=3.553645881D-04 Lambda=-1.14367639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03570322 RMS(Int)= 0.00057452 Iteration 2 RMS(Cart)= 0.00057313 RMS(Int)= 0.00029282 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 -0.00354 0.00000 0.00148 0.00147 2.62144 R2 5.95123 -0.00184 0.00000 -0.03597 -0.03597 5.91526 R3 2.03351 -0.00023 0.00000 -0.00084 -0.00084 2.03268 R4 2.03018 -0.00029 0.00000 -0.00083 -0.00083 2.02935 R5 2.63124 0.00493 0.00000 -0.00079 -0.00088 2.63036 R6 2.03305 -0.00002 0.00000 0.00011 0.00011 2.03316 R7 5.96564 -0.00256 0.00000 -0.06024 -0.06015 5.90550 R8 2.03336 0.00021 0.00000 0.00046 0.00046 2.03381 R9 2.03034 0.00010 0.00000 0.00073 0.00073 2.03106 R10 2.62115 -0.00328 0.00000 0.00382 0.00373 2.62488 R11 2.03018 -0.00028 0.00000 -0.00060 -0.00060 2.02959 R12 2.03308 -0.00013 0.00000 -0.00048 -0.00048 2.03260 R13 2.63221 0.00518 0.00000 0.00284 0.00283 2.63504 R14 2.03302 -0.00004 0.00000 0.00006 0.00006 2.03307 R15 2.03002 0.00020 0.00000 0.00123 0.00123 2.03125 R16 2.03369 0.00017 0.00000 0.00002 0.00002 2.03371 A1 1.00672 -0.00392 0.00000 -0.00488 -0.00466 1.00207 A2 2.08323 0.00276 0.00000 0.01775 0.01766 2.10088 A3 2.07286 -0.00055 0.00000 0.00809 0.00791 2.08077 A4 2.46164 0.00093 0.00000 -0.01120 -0.01128 2.45035 A5 1.68028 -0.00009 0.00000 -0.00528 -0.00546 1.67482 A6 1.98842 -0.00057 0.00000 -0.00534 -0.00588 1.98254 A7 2.10346 0.00058 0.00000 -0.00172 -0.00180 2.10166 A8 2.06317 0.00007 0.00000 -0.00045 -0.00043 2.06275 A9 2.06421 -0.00069 0.00000 -0.00128 -0.00128 2.06292 A10 1.01189 0.00123 0.00000 -0.01501 -0.01484 0.99705 A11 2.06275 -0.00093 0.00000 -0.00828 -0.00818 2.05456 A12 2.07375 0.00038 0.00000 -0.01255 -0.01259 2.06116 A13 2.45390 -0.00098 0.00000 0.00730 0.00689 2.46080 A14 1.70926 0.00054 0.00000 0.00991 0.00963 1.71890 A15 1.98575 0.00017 0.00000 0.00659 0.00616 1.99191 A16 1.01011 -0.00422 0.00000 -0.02050 -0.02064 0.98947 A17 1.67814 0.00028 0.00000 0.00726 0.00739 1.68553 A18 2.45549 0.00103 0.00000 0.00312 0.00295 2.45844 A19 2.07248 -0.00043 0.00000 0.00400 0.00398 2.07647 A20 2.08852 0.00270 0.00000 0.00083 0.00097 2.08948 A21 1.98818 -0.00078 0.00000 -0.00078 -0.00088 1.98729 A22 2.10167 0.00106 0.00000 0.00778 0.00763 2.10930 A23 2.06241 0.00003 0.00000 0.00206 0.00202 2.06444 A24 2.06527 -0.00099 0.00000 -0.00453 -0.00450 2.06076 A25 1.01885 0.00075 0.00000 -0.03718 -0.03675 0.98211 A26 1.71008 0.00071 0.00000 0.01886 0.01773 1.72782 A27 2.44997 -0.00077 0.00000 0.01561 0.01420 2.46417 A28 2.07610 0.00021 0.00000 -0.01442 -0.01441 2.06168 A29 2.06201 -0.00064 0.00000 -0.01455 -0.01384 2.04817 A30 1.98413 0.00001 0.00000 0.00996 0.00866 1.99279 D1 0.75177 -0.00111 0.00000 0.00969 0.00965 0.76142 D2 -2.04210 -0.00084 0.00000 0.02099 0.02094 -2.02116 D3 3.09776 -0.00158 0.00000 -0.01046 -0.01058 3.08718 D4 0.30389 -0.00131 0.00000 0.00085 0.00072 0.30461 D5 -0.61786 0.00130 0.00000 0.02641 0.02651 -0.59135 D6 2.87145 0.00157 0.00000 0.03771 0.03781 2.90926 D7 3.10731 0.00028 0.00000 0.04913 0.04917 -3.12671 D8 1.02704 0.00061 0.00000 0.07127 0.07142 1.09846 D9 -1.47982 0.00044 0.00000 -0.02436 -0.02467 -1.50449 D10 1.39572 0.00069 0.00000 0.02019 0.02035 1.41607 D11 -0.68455 0.00102 0.00000 0.04233 0.04260 -0.64195 D12 3.09177 0.00085 0.00000 -0.05330 -0.05349 3.03828 D13 -1.07762 0.00062 0.00000 0.06360 0.06361 -1.01400 D14 3.12530 0.00095 0.00000 0.08575 0.08586 -3.07202 D15 0.61844 0.00078 0.00000 -0.00988 -0.01023 0.60821 D16 -0.77928 -0.00081 0.00000 0.02349 0.02344 -0.75584 D17 -3.12387 -0.00014 0.00000 0.01398 0.01396 -3.10991 D18 0.63258 0.00046 0.00000 0.03606 0.03600 0.66858 D19 2.01439 -0.00093 0.00000 0.01234 0.01231 2.02670 D20 -0.33020 -0.00026 0.00000 0.00283 0.00283 -0.32737 D21 -2.85693 0.00034 0.00000 0.02491 0.02487 -2.83206 D22 3.11697 0.00014 0.00000 0.01872 0.01865 3.13563 D23 -1.06780 0.00046 0.00000 0.02366 0.02357 -1.04423 D24 1.38999 0.00098 0.00000 0.04206 0.04207 1.43206 D25 -1.47881 0.00050 0.00000 -0.01579 -0.01587 -1.49469 D26 0.61960 0.00082 0.00000 -0.01085 -0.01095 0.60865 D27 3.07739 0.00133 0.00000 0.00756 0.00754 3.08493 D28 1.03769 0.00027 0.00000 0.03721 0.03726 1.07494 D29 3.13610 0.00059 0.00000 0.04215 0.04218 -3.10491 D30 -0.68930 0.00111 0.00000 0.06055 0.06067 -0.62863 D31 0.74169 -0.00051 0.00000 0.04265 0.04269 0.78438 D32 -2.04765 -0.00062 0.00000 0.02684 0.02688 -2.02077 D33 -0.62762 0.00168 0.00000 0.04985 0.04996 -0.57767 D34 2.86621 0.00157 0.00000 0.03404 0.03415 2.90037 D35 3.07920 -0.00094 0.00000 0.04230 0.04233 3.12153 D36 0.28986 -0.00105 0.00000 0.02649 0.02652 0.31638 D37 -0.77158 -0.00122 0.00000 -0.00597 -0.00553 -0.77711 D38 0.64428 0.00008 0.00000 0.00524 0.00523 0.64951 D39 -3.11275 -0.00064 0.00000 -0.02388 -0.02388 -3.13663 D40 2.01720 -0.00091 0.00000 0.01117 0.01153 2.02873 D41 -2.85012 0.00039 0.00000 0.02238 0.02229 -2.82784 D42 -0.32397 -0.00033 0.00000 -0.00674 -0.00682 -0.33079 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.108342 0.001800 NO RMS Displacement 0.035634 0.001200 NO Predicted change in Energy=-4.376367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001006 2.236591 -4.043696 2 6 0 -1.779560 0.867316 -4.063505 3 6 0 -2.474411 0.028470 -3.196918 4 6 0 -1.240114 2.753679 -2.293749 5 6 0 -1.940961 1.912988 -1.438502 6 6 0 -1.701062 0.539398 -1.430677 7 1 0 -1.428097 2.889405 -4.678223 8 1 0 -0.860508 0.507291 -4.491633 9 1 0 -2.866697 2.267653 -1.020540 10 1 0 -0.689792 0.200860 -1.565287 11 1 0 -2.279368 -0.059673 -0.748862 12 1 0 -2.985578 2.605282 -3.824788 13 1 0 -2.247137 -1.023033 -3.228485 14 1 0 -3.507551 0.248909 -2.998909 15 1 0 -0.222137 2.514941 -2.539165 16 1 0 -1.452917 3.808015 -2.297760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387208 0.000000 3 C 2.411834 1.391924 0.000000 4 C 1.977031 2.642234 3.125054 0.000000 5 C 2.625902 2.830216 2.632110 1.389027 0.000000 6 C 3.130223 2.654331 1.994673 2.420827 1.394404 7 H 1.075646 2.142486 3.387326 2.395720 3.422310 8 H 2.119401 1.075903 2.123732 3.165604 3.530576 9 H 3.144814 3.521711 3.147133 2.122040 1.075856 10 H 3.464966 2.805860 2.424212 2.711161 2.124354 11 H 4.025697 3.477927 2.457395 3.373673 2.116958 12 H 1.073888 2.128848 2.701013 2.326530 2.695339 13 H 3.369020 2.118799 1.076248 4.018878 3.452246 14 H 2.704096 2.121731 1.074793 3.451433 2.767351 15 H 2.346374 2.732005 3.418759 1.074012 2.127948 16 H 2.412067 3.445614 4.017075 1.075605 2.137204 6 7 8 9 10 6 C 0.000000 7 H 4.017909 0.000000 8 H 3.174431 2.455898 0.000000 9 H 2.124566 3.979295 4.378601 0.000000 10 H 1.074893 4.178963 2.947294 3.050786 0.000000 11 H 1.076195 4.986140 4.042641 2.415618 1.805873 12 H 3.413154 1.798561 3.059766 2.827000 4.019604 13 H 2.443665 4.252027 2.420780 4.010921 2.586400 14 H 2.409800 3.757184 3.049888 2.898269 3.161858 15 H 2.705316 2.483976 2.872335 3.059586 2.553842 16 H 3.390762 2.551678 4.007343 2.450057 3.759048 11 12 13 14 15 11 H 0.000000 12 H 4.130622 0.000000 13 H 2.660382 3.750406 0.000000 14 H 2.581931 2.550887 1.805321 0.000000 15 H 3.750469 3.049196 4.134374 4.017488 0.000000 16 H 4.247483 2.475364 4.983579 4.168976 1.801426 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 1.020050 -1.149852 0.253204 2 6 0 1.392871 0.076480 -0.277322 3 6 0 0.891020 1.258519 0.259693 4 6 0 -0.886912 -1.259026 -0.256923 5 6 0 -1.376690 -0.077470 0.284778 6 6 0 -1.031320 1.157483 -0.262919 7 1 0 1.368548 -2.064224 -0.193436 8 1 0 1.783479 0.099015 -1.279561 9 1 0 -1.755273 -0.096719 1.291639 10 1 0 -0.937832 1.229649 -1.331304 11 1 0 -1.439137 2.037035 0.204274 12 1 0 0.834506 -1.230169 1.307888 13 1 0 1.185578 2.183850 -0.204318 14 1 0 0.772954 1.319909 1.326216 15 1 0 -0.716684 -1.314553 -1.315904 16 1 0 -1.150248 -2.200594 0.191441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770024 4.1553561 2.5162781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9175207830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617898774 A.U. after 15 cycles Convg = 0.6848D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002506235 0.001251845 -0.000611999 2 6 0.000888773 0.000611005 -0.006074532 3 6 0.003685116 -0.001973951 -0.002584769 4 6 0.000825065 -0.003136523 0.003957282 5 6 0.004672238 0.003891256 0.007077662 6 6 -0.004374877 0.007197088 0.001178492 7 1 -0.000256798 -0.002151590 -0.002540802 8 1 -0.000054199 0.000055958 0.000009517 9 1 -0.000011836 0.000173769 -0.000274982 10 1 -0.001415139 -0.002055362 -0.002939909 11 1 0.000244327 -0.002348915 -0.001517348 12 1 -0.001604581 -0.001253377 -0.003721852 13 1 -0.001368116 -0.000543474 0.001194911 14 1 0.000744835 -0.000473373 0.003135452 15 1 0.001007087 0.000764626 0.002455591 16 1 -0.000475660 -0.000008980 0.001257285 ------------------------------------------------------------------- Cartesian Forces: Max 0.007197088 RMS 0.002628628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009669104 RMS 0.002656877 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09880 0.00708 0.00901 0.01795 0.02120 Eigenvalues --- 0.02277 0.02304 0.02573 0.03002 0.03105 Eigenvalues --- 0.03738 0.03952 0.05598 0.06814 0.07037 Eigenvalues --- 0.08579 0.09317 0.09563 0.10738 0.11875 Eigenvalues --- 0.12050 0.12639 0.13573 0.15036 0.15189 Eigenvalues --- 0.15554 0.21763 0.30304 0.36030 0.36030 Eigenvalues --- 0.36036 0.36051 0.36059 0.36060 0.36071 Eigenvalues --- 0.36085 0.36370 0.36392 0.44748 0.45768 Eigenvalues --- 0.47441 0.501051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D9 D12 D42 D25 1 0.24496 0.22704 0.21536 0.21219 0.20817 A16 D17 D22 A25 D37 1 0.17764 0.17361 0.16794 -0.16641 0.16503 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 0.8559 Tangent TS vect // Eig F Eigenval 1 R1 0.03186 0.00181 -0.00173 0.03002 2 R2 -0.65937 0.63152 0.00132 0.00708 3 R3 0.00172 -0.00368 -0.00094 0.00901 4 R4 0.00143 -0.00136 0.00018 0.01795 5 R5 -0.03236 -0.01469 -0.00002 0.02120 6 R6 0.00000 0.00061 -0.00028 0.02277 7 R7 0.65881 -0.51699 -0.00005 0.02304 8 R8 -0.00172 -0.00296 -0.00053 0.02573 9 R9 -0.00143 -0.00303 -0.00766 -0.09880 10 R10 -0.03298 -0.00829 -0.00068 0.03105 11 R11 -0.00143 0.00074 -0.00090 0.03738 12 R12 -0.00172 -0.00263 -0.00204 0.03952 13 R13 0.03345 -0.01959 -0.00567 0.05598 14 R14 0.00000 0.00243 -0.00357 0.06814 15 R15 0.00143 -0.00239 0.00069 0.07037 16 R16 0.00172 -0.00302 -0.00133 0.08579 17 A1 0.07182 -0.06313 -0.00188 0.09317 18 A2 -0.00043 0.02090 -0.00219 0.09563 19 A3 -0.01272 0.03885 -0.00644 0.10738 20 A4 -0.01805 -0.04197 -0.00696 0.11875 21 A5 0.00805 -0.02346 -0.00261 0.12050 22 A6 -0.01596 0.02253 0.00051 0.12639 23 A7 0.00026 0.03662 -0.00391 0.13573 24 A8 0.00831 -0.01840 0.00084 0.15036 25 A9 -0.00862 -0.02790 -0.00092 0.15189 26 A10 -0.07143 0.03371 0.00359 0.15554 27 A11 0.00340 -0.05364 0.01103 0.21763 28 A12 0.01586 0.02797 -0.00839 0.30304 29 A13 0.01570 -0.00287 -0.00007 0.36030 30 A14 -0.01164 -0.02288 0.00013 0.36030 31 A15 0.01593 0.02573 -0.00052 0.36036 32 A16 -0.07249 0.08866 0.00022 0.36051 33 A17 -0.00852 -0.00989 0.00000 0.36059 34 A18 0.01710 0.03533 0.00024 0.36060 35 A19 0.01269 -0.02267 0.00028 0.36071 36 A20 0.00247 -0.06924 0.00017 0.36085 37 A21 0.01538 0.01399 -0.00004 0.36370 38 A22 -0.00022 0.03479 -0.00006 0.36392 39 A23 -0.00748 -0.02398 -0.00302 0.44748 40 A24 0.00770 -0.02940 -0.00890 0.45768 41 A25 0.07183 -0.08355 -0.00676 0.47441 42 A26 0.01162 0.03551 -0.00650 0.50105 43 A27 -0.01479 -0.04184 0.000001000.00000 44 A28 -0.01566 -0.02904 0.000001000.00000 45 A29 -0.00474 -0.03927 0.000001000.00000 46 A30 -0.01543 0.06679 0.000001000.00000 47 D1 0.06142 -0.02101 0.000001000.00000 48 D2 0.06330 0.01497 0.000001000.00000 49 D3 0.05442 -0.09120 0.000001000.00000 50 D4 0.05631 -0.05523 0.000001000.00000 51 D5 -0.01094 0.08685 0.000001000.00000 52 D6 -0.00906 0.12282 0.000001000.00000 53 D7 -0.00005 -0.01233 0.000001000.00000 54 D8 0.03932 0.03222 0.000001000.00000 55 D9 0.08775 -0.15515 0.000001000.00000 56 D10 -0.08753 0.00557 0.000001000.00000 57 D11 -0.04816 0.05012 0.000001000.00000 58 D12 0.00028 -0.13725 0.000001000.00000 59 D13 -0.03989 0.06753 0.000001000.00000 60 D14 -0.00052 0.11208 0.000001000.00000 61 D15 0.04791 -0.07530 0.000001000.00000 62 D16 0.06314 -0.06147 0.000001000.00000 63 D17 0.05270 -0.08220 0.000001000.00000 64 D18 -0.00953 -0.09142 0.000001000.00000 65 D19 0.06466 -0.09554 0.000001000.00000 66 D20 0.05423 -0.11626 0.000001000.00000 67 D21 -0.00801 -0.12548 0.000001000.00000 68 D22 -0.00026 0.02559 0.000001000.00000 69 D23 0.03956 -0.01773 0.000001000.00000 70 D24 0.08765 0.05609 0.000001000.00000 71 D25 -0.08782 -0.02300 0.000001000.00000 72 D26 -0.04800 -0.06633 0.000001000.00000 73 D27 0.00009 0.00750 0.000001000.00000 74 D28 -0.03949 -0.01709 0.000001000.00000 75 D29 0.00034 -0.06041 0.000001000.00000 76 D30 0.04843 0.01341 0.000001000.00000 77 D31 -0.06243 0.05220 0.000001000.00000 78 D32 -0.06384 0.12031 0.000001000.00000 79 D33 0.01054 -0.01447 0.000001000.00000 80 D34 0.00913 0.05365 0.000001000.00000 81 D35 -0.05427 0.13412 0.000001000.00000 82 D36 -0.05568 0.20223 0.000001000.00000 83 D37 -0.06347 0.07231 0.000001000.00000 84 D38 0.00988 0.08926 0.000001000.00000 85 D39 -0.05213 0.11111 0.000001000.00000 86 D40 -0.06490 0.00532 0.000001000.00000 87 D41 0.00845 0.02226 0.000001000.00000 88 D42 -0.05356 0.04411 0.000001000.00000 RFO step: Lambda0=3.011700142D-02 Lambda=-2.81217679D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.03947442 RMS(Int)= 0.00259710 Iteration 2 RMS(Cart)= 0.00428381 RMS(Int)= 0.00026668 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00026666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62144 -0.00235 0.00000 -0.00086 -0.00075 2.62069 R2 5.91526 0.00613 0.00000 0.22489 0.22485 6.14012 R3 2.03268 0.00006 0.00000 -0.00132 -0.00132 2.03135 R4 2.02935 0.00028 0.00000 -0.00052 -0.00052 2.02883 R5 2.63036 0.00041 0.00000 -0.00340 -0.00310 2.62725 R6 2.03316 -0.00007 0.00000 0.00020 0.00020 2.03336 R7 5.90550 0.00639 0.00000 -0.18029 -0.18063 5.72487 R8 2.03381 0.00021 0.00000 -0.00097 -0.00097 2.03284 R9 2.03106 -0.00024 0.00000 -0.00108 -0.00108 2.02998 R10 2.62488 -0.00648 0.00000 -0.00471 -0.00442 2.62046 R11 2.02959 0.00022 0.00000 0.00020 0.00020 2.02979 R12 2.03260 0.00008 0.00000 -0.00094 -0.00094 2.03166 R13 2.63504 -0.00468 0.00000 -0.00559 -0.00548 2.62956 R14 2.03307 -0.00004 0.00000 0.00085 0.00085 2.03392 R15 2.03125 -0.00032 0.00000 -0.00085 -0.00085 2.03040 R16 2.03371 0.00021 0.00000 -0.00099 -0.00099 2.03273 A1 1.00207 -0.00011 0.00000 -0.02511 -0.02477 0.97730 A2 2.10088 -0.00087 0.00000 0.00914 0.00848 2.10936 A3 2.08077 0.00005 0.00000 0.01426 0.01345 2.09422 A4 2.45035 0.00222 0.00000 -0.01404 -0.01430 2.43606 A5 1.67482 0.00000 0.00000 -0.00945 -0.00904 1.66578 A6 1.98254 -0.00047 0.00000 0.00774 0.00707 1.98961 A7 2.10166 -0.00068 0.00000 0.01325 0.01335 2.11501 A8 2.06275 0.00128 0.00000 -0.00632 -0.00644 2.05631 A9 2.06292 -0.00058 0.00000 -0.01026 -0.01022 2.05270 A10 0.99705 0.00829 0.00000 0.01473 0.01486 1.01191 A11 2.05456 -0.00433 0.00000 -0.02098 -0.02105 2.03352 A12 2.06116 0.00101 0.00000 0.01003 0.01008 2.07125 A13 2.46080 -0.00197 0.00000 -0.00198 -0.00183 2.45897 A14 1.71890 -0.00126 0.00000 -0.00664 -0.00682 1.71207 A15 1.99191 0.00121 0.00000 0.00883 0.00886 2.00077 A16 0.98947 0.00117 0.00000 0.02876 0.02921 1.01868 A17 1.68553 -0.00128 0.00000 -0.00454 -0.00470 1.68082 A18 2.45844 0.00202 0.00000 0.01359 0.01399 2.47243 A19 2.07647 0.00026 0.00000 -0.00723 -0.00755 2.06891 A20 2.08948 -0.00124 0.00000 -0.02358 -0.02420 2.06529 A21 1.98729 0.00001 0.00000 0.00494 0.00443 1.99172 A22 2.10930 -0.00249 0.00000 0.01249 0.01295 2.12225 A23 2.06444 0.00169 0.00000 -0.00831 -0.00852 2.05591 A24 2.06076 0.00035 0.00000 -0.01069 -0.01109 2.04968 A25 0.98211 0.00967 0.00000 -0.02635 -0.02660 0.95550 A26 1.72782 -0.00243 0.00000 0.01360 0.01351 1.74132 A27 2.46417 -0.00184 0.00000 -0.01528 -0.01613 2.44804 A28 2.06168 0.00079 0.00000 -0.01022 -0.01008 2.05160 A29 2.04817 -0.00492 0.00000 -0.01600 -0.01646 2.03172 A30 1.99279 0.00195 0.00000 0.02327 0.02323 2.01602 D1 0.76142 -0.00267 0.00000 -0.00931 -0.00898 0.75244 D2 -2.02116 -0.00260 0.00000 0.00318 0.00339 -2.01777 D3 3.08718 0.00027 0.00000 -0.03430 -0.03425 3.05294 D4 0.30461 0.00033 0.00000 -0.02181 -0.02187 0.28273 D5 -0.59135 -0.00254 0.00000 0.03283 0.03316 -0.55818 D6 2.90926 -0.00248 0.00000 0.04532 0.04554 2.95479 D7 -3.12671 -0.00255 0.00000 -0.00781 -0.00780 -3.13451 D8 1.09846 -0.00346 0.00000 0.00914 0.00931 1.10777 D9 -1.50449 0.00188 0.00000 -0.05776 -0.05746 -1.56195 D10 1.41607 -0.00002 0.00000 -0.00087 -0.00105 1.41502 D11 -0.64195 -0.00093 0.00000 0.01608 0.01606 -0.62589 D12 3.03828 0.00440 0.00000 -0.05082 -0.05071 2.98758 D13 -1.01400 -0.00245 0.00000 0.02258 0.02241 -0.99159 D14 -3.07202 -0.00336 0.00000 0.03953 0.03952 -3.03250 D15 0.60821 0.00197 0.00000 -0.02737 -0.02725 0.58096 D16 -0.75584 -0.00282 0.00000 -0.02481 -0.02477 -0.78061 D17 -3.10991 -0.00296 0.00000 -0.03204 -0.03204 3.14123 D18 0.66858 0.00000 0.00000 -0.03177 -0.03172 0.63686 D19 2.02670 -0.00251 0.00000 -0.03650 -0.03636 1.99034 D20 -0.32737 -0.00265 0.00000 -0.04374 -0.04364 -0.37101 D21 -2.83206 0.00031 0.00000 -0.04346 -0.04332 -2.87538 D22 3.13563 -0.00234 0.00000 0.00615 0.00611 -3.14145 D23 -1.04423 -0.00143 0.00000 -0.00683 -0.00685 -1.05108 D24 1.43206 -0.00061 0.00000 0.01897 0.01893 1.45099 D25 -1.49469 0.00129 0.00000 -0.01055 -0.01055 -1.50524 D26 0.60865 0.00220 0.00000 -0.02354 -0.02352 0.58513 D27 3.08493 0.00302 0.00000 0.00226 0.00227 3.08720 D28 1.07494 -0.00292 0.00000 -0.00768 -0.00771 1.06723 D29 -3.10491 -0.00202 0.00000 -0.02066 -0.02067 -3.12559 D30 -0.62863 -0.00120 0.00000 0.00514 0.00511 -0.62352 D31 0.78438 -0.00436 0.00000 0.01596 0.01576 0.80014 D32 -2.02077 -0.00296 0.00000 0.03990 0.03965 -1.98112 D33 -0.57767 -0.00321 0.00000 -0.00372 -0.00363 -0.58130 D34 2.90037 -0.00180 0.00000 0.02021 0.02026 2.92062 D35 3.12153 -0.00129 0.00000 0.04551 0.04525 -3.11640 D36 0.31638 0.00011 0.00000 0.06945 0.06914 0.38552 D37 -0.77711 -0.00121 0.00000 0.02285 0.02274 -0.75437 D38 0.64951 0.00104 0.00000 0.03226 0.03219 0.68170 D39 -3.13663 -0.00169 0.00000 0.03605 0.03551 -3.10112 D40 2.02873 -0.00236 0.00000 -0.00060 -0.00061 2.02812 D41 -2.82784 -0.00011 0.00000 0.00880 0.00884 -2.81900 D42 -0.33079 -0.00284 0.00000 0.01260 0.01216 -0.31863 Item Value Threshold Converged? Maximum Force 0.009669 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.134675 0.001800 NO RMS Displacement 0.041974 0.001200 NO Predicted change in Energy= 2.295439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012943 2.262641 -4.098588 2 6 0 -1.781834 0.895358 -4.079204 3 6 0 -2.458519 0.063426 -3.194406 4 6 0 -1.261711 2.705258 -2.319156 5 6 0 -1.934971 1.881555 -1.429696 6 6 0 -1.695037 0.511798 -1.379975 7 1 0 -1.430080 2.911475 -4.726916 8 1 0 -0.854301 0.537007 -4.490374 9 1 0 -2.865590 2.237147 -1.022344 10 1 0 -0.679239 0.180780 -1.494020 11 1 0 -2.291281 -0.053468 -0.685683 12 1 0 -2.987029 2.645688 -3.859689 13 1 0 -2.221444 -0.984682 -3.244055 14 1 0 -3.485755 0.279867 -2.966617 15 1 0 -0.246212 2.464677 -2.573353 16 1 0 -1.470947 3.759567 -2.296624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386812 0.000000 3 C 2.419221 1.390281 0.000000 4 C 1.981574 2.577602 3.029470 0.000000 5 C 2.697090 2.831241 2.587257 1.386689 0.000000 6 C 3.249211 2.727726 2.018935 2.425098 1.391501 7 H 1.074947 2.146623 3.393768 2.422432 3.491033 8 H 2.115126 1.076008 2.115970 3.095397 3.513319 9 H 3.192325 3.509888 3.099778 2.115013 1.076305 10 H 3.591196 2.899916 2.463924 2.719028 2.115098 11 H 4.133975 3.560307 2.517006 3.367316 2.103527 12 H 1.073612 2.136430 2.718456 2.313766 2.756010 13 H 3.364343 2.103635 1.075732 3.923287 3.404303 14 H 2.716971 2.126036 1.074220 3.353819 2.707852 15 H 2.342754 2.662420 3.323555 1.074119 2.121294 16 H 2.404501 3.387909 3.929729 1.075107 2.119861 6 7 8 9 10 6 C 0.000000 7 H 4.126823 0.000000 8 H 3.222119 2.454704 0.000000 9 H 2.115402 4.029797 4.354652 0.000000 10 H 1.074442 4.297915 3.022529 3.038299 0.000000 11 H 1.075674 5.085677 4.109652 2.385391 1.818505 12 H 3.517344 1.801892 3.064772 2.869178 4.122870 13 H 2.447724 4.243250 2.395397 3.966246 2.607551 14 H 2.403726 3.774893 3.051640 2.827676 3.170946 15 H 2.708686 2.497800 2.785795 3.052628 2.562939 16 H 3.382080 2.574344 3.946857 2.426228 3.752158 11 12 13 14 15 11 H 0.000000 12 H 4.224195 0.000000 13 H 2.723473 3.760945 0.000000 14 H 2.596255 2.577482 1.809568 0.000000 15 H 3.753219 3.033069 4.031062 3.927174 0.000000 16 H 4.219871 2.445896 4.895791 4.076353 1.803688 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 1.558133 -0.353242 0.248090 2 6 0 1.107541 0.849454 -0.275109 3 6 0 0.003315 1.500115 0.263600 4 6 0 0.012059 -1.483726 -0.260144 5 6 0 -1.093976 -0.842887 0.277366 6 6 0 -1.574107 0.350701 -0.252819 7 1 0 2.360900 -0.892438 -0.221318 8 1 0 1.386353 1.093445 -1.285320 9 1 0 -1.370048 -1.082443 1.289706 10 1 0 -1.568283 0.457471 -1.321927 11 1 0 -2.413029 0.795500 0.252590 12 1 0 1.450440 -0.556156 1.296837 13 1 0 -0.280757 2.428161 -0.200331 14 1 0 -0.146696 1.466633 1.326767 15 1 0 0.179452 -1.417114 -1.319046 16 1 0 0.323883 -2.415540 0.176139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6734961 4.0470712 2.5010815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6819135849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614731728 A.U. after 14 cycles Convg = 0.5022D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002081646 -0.001055295 0.012129978 2 6 0.000125845 -0.002588041 -0.004694890 3 6 0.002394227 -0.008945484 -0.005340757 4 6 0.007094224 0.006173870 0.006533626 5 6 -0.001160387 0.004814017 0.004823516 6 6 -0.001740871 0.015426560 -0.002950518 7 1 0.000197563 -0.002077119 -0.001954070 8 1 -0.000682176 -0.000085743 -0.001552472 9 1 0.000308402 0.000832664 0.000664192 10 1 -0.002158197 -0.004861518 -0.004269298 11 1 0.000593301 -0.005533745 -0.003660912 12 1 -0.002726905 -0.002500731 -0.005799795 13 1 -0.002852864 -0.001565816 0.002212742 14 1 0.000373566 -0.001091576 0.001219799 15 1 0.001439342 0.001895762 0.002679215 16 1 0.000876576 0.001162195 -0.000040356 ------------------------------------------------------------------- Cartesian Forces: Max 0.015426560 RMS 0.004349401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015692507 RMS 0.002917194 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09294 0.00615 0.00848 0.01870 0.01977 Eigenvalues --- 0.02280 0.02287 0.02550 0.03077 0.03313 Eigenvalues --- 0.03868 0.04548 0.05523 0.06825 0.07064 Eigenvalues --- 0.09073 0.09386 0.09952 0.10771 0.11885 Eigenvalues --- 0.12053 0.12676 0.13557 0.15003 0.15115 Eigenvalues --- 0.15443 0.21671 0.30417 0.36030 0.36030 Eigenvalues --- 0.36036 0.36051 0.36060 0.36063 0.36071 Eigenvalues --- 0.36087 0.36370 0.36393 0.44725 0.45978 Eigenvalues --- 0.47509 0.502251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D9 D42 D12 D25 1 0.24141 0.21747 0.20296 0.20278 0.19715 A16 D37 D7 D17 A25 1 0.18857 0.17973 0.17550 0.17083 -0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03233 0.08635 -0.00713 -0.09294 2 R2 -0.67127 0.03157 0.00250 0.00615 3 R3 0.00163 0.00119 -0.00063 0.00848 4 R4 0.00130 0.00265 -0.00214 0.01870 5 R5 -0.03359 -0.11158 0.00247 0.01977 6 R6 -0.00002 0.00097 0.00030 0.02280 7 R7 0.64661 -0.16049 0.00074 0.02287 8 R8 -0.00181 -0.00607 0.00073 0.02550 9 R9 -0.00156 -0.00022 0.00154 0.03077 10 R10 -0.03337 0.09853 0.00687 0.03313 11 R11 -0.00156 0.00394 0.00152 0.03868 12 R12 -0.00183 -0.00066 -0.01369 0.04548 13 R13 0.03370 -0.09398 0.00638 0.05523 14 R14 -0.00001 0.00066 0.00225 0.06825 15 R15 0.00132 -0.00138 0.00079 0.07064 16 R16 0.00164 -0.00557 0.00716 0.09073 17 A1 0.07014 0.16442 -0.00197 0.09386 18 A2 0.00295 -0.11398 -0.00675 0.09952 19 A3 -0.01190 -0.03002 0.00428 0.10771 20 A4 -0.01590 -0.04433 -0.00659 0.11885 21 A5 0.00495 0.07193 -0.00028 0.12053 22 A6 -0.01586 0.02807 -0.00187 0.12676 23 A7 0.00089 -0.01530 -0.00001 0.13557 24 A8 0.00759 -0.00955 0.00037 0.15003 25 A9 -0.01024 0.02184 -0.00087 0.15115 26 A10 -0.07452 -0.14676 0.00224 0.15443 27 A11 0.00616 0.13426 0.00747 0.21671 28 A12 0.01375 0.01240 -0.01128 0.30417 29 A13 0.01701 0.03643 -0.00006 0.36030 30 A14 -0.01133 -0.10587 -0.00014 0.36030 31 A15 0.01545 0.01716 -0.00035 0.36036 32 A16 -0.07530 0.18857 0.00037 0.36051 33 A17 -0.00998 0.05490 0.00015 0.36060 34 A18 0.01843 -0.06827 -0.00090 0.36063 35 A19 0.01200 -0.05541 0.00044 0.36071 36 A20 0.00663 -0.06935 0.00092 0.36087 37 A21 0.01530 0.00271 -0.00007 0.36370 38 A22 0.00017 -0.00643 0.00052 0.36393 39 A23 -0.00934 -0.01762 -0.00452 0.44725 40 A24 0.00755 0.01285 -0.00326 0.45978 41 A25 0.06965 -0.16782 -0.00183 0.47509 42 A26 0.01189 -0.08444 -0.00147 0.50225 43 A27 -0.01143 0.00992 0.000001000.00000 44 A28 -0.01774 0.01257 0.000001000.00000 45 A29 -0.00295 0.14607 0.000001000.00000 46 A30 -0.01556 0.02535 0.000001000.00000 47 D1 0.05354 0.11348 0.000001000.00000 48 D2 0.06096 0.11787 0.000001000.00000 49 D3 0.04691 0.13412 0.000001000.00000 50 D4 0.05433 0.13852 0.000001000.00000 51 D5 -0.01817 -0.14302 0.000001000.00000 52 D6 -0.01076 -0.13862 0.000001000.00000 53 D7 -0.00015 0.17550 0.000001000.00000 54 D8 0.04173 0.07255 0.000001000.00000 55 D9 0.08654 0.21747 0.000001000.00000 56 D10 -0.08839 0.16082 0.000001000.00000 57 D11 -0.04651 0.05787 0.000001000.00000 58 D12 -0.00170 0.20278 0.000001000.00000 59 D13 -0.04119 0.03193 0.000001000.00000 60 D14 0.00068 -0.07102 0.000001000.00000 61 D15 0.04549 0.07389 0.000001000.00000 62 D16 0.07077 0.15086 0.000001000.00000 63 D17 0.05879 0.17083 0.000001000.00000 64 D18 -0.00279 -0.09601 0.000001000.00000 65 D19 0.06701 0.14007 0.000001000.00000 66 D20 0.05503 0.16004 0.000001000.00000 67 D21 -0.00655 -0.10679 0.000001000.00000 68 D22 -0.00020 0.16682 0.000001000.00000 69 D23 0.03755 0.02262 0.000001000.00000 70 D24 0.08761 0.02512 0.000001000.00000 71 D25 -0.08798 0.19715 0.000001000.00000 72 D26 -0.05022 0.05294 0.000001000.00000 73 D27 -0.00017 0.05544 0.000001000.00000 74 D28 -0.03740 0.05798 0.000001000.00000 75 D29 0.00036 -0.08623 0.000001000.00000 76 D30 0.05041 -0.08372 0.000001000.00000 77 D31 -0.06897 0.12002 0.000001000.00000 78 D32 -0.06534 0.15261 0.000001000.00000 79 D33 0.00391 -0.12149 0.000001000.00000 80 D34 0.00753 -0.08890 0.000001000.00000 81 D35 -0.06001 0.08883 0.000001000.00000 82 D36 -0.05638 0.12142 0.000001000.00000 83 D37 -0.05589 0.17973 0.000001000.00000 84 D38 0.01769 -0.05053 0.000001000.00000 85 D39 -0.04353 0.24141 0.000001000.00000 86 D40 -0.06282 0.14127 0.000001000.00000 87 D41 0.01076 -0.08899 0.000001000.00000 88 D42 -0.05046 0.20296 0.000001000.00000 RFO step: Lambda0=5.443550525D-04 Lambda=-8.56621376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04404207 RMS(Int)= 0.00127444 Iteration 2 RMS(Cart)= 0.00116908 RMS(Int)= 0.00073654 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00073654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62069 0.00109 0.00000 -0.00100 -0.00091 2.61979 R2 6.14012 -0.00544 0.00000 -0.14564 -0.14543 5.99468 R3 2.03135 0.00000 0.00000 0.00123 0.00123 2.03258 R4 2.02883 0.00029 0.00000 0.00058 0.00058 2.02941 R5 2.62725 -0.00061 0.00000 -0.00152 -0.00160 2.62565 R6 2.03336 0.00003 0.00000 -0.00009 -0.00009 2.03327 R7 5.72487 0.01569 0.00000 0.19326 0.19304 5.91791 R8 2.03284 0.00079 0.00000 -0.00036 -0.00036 2.03248 R9 2.02998 -0.00032 0.00000 0.00041 0.00041 2.03039 R10 2.62046 -0.00211 0.00000 0.00016 0.00008 2.62054 R11 2.02979 0.00030 0.00000 -0.00011 -0.00011 2.02968 R12 2.03166 0.00097 0.00000 0.00009 0.00009 2.03175 R13 2.62956 0.00007 0.00000 -0.00460 -0.00450 2.62505 R14 2.03392 0.00026 0.00000 -0.00078 -0.00078 2.03314 R15 2.03040 -0.00009 0.00000 -0.00047 -0.00047 2.02993 R16 2.03273 0.00022 0.00000 0.00037 0.00037 2.03310 A1 0.97730 0.00059 0.00000 0.02677 0.02772 1.00502 A2 2.10936 -0.00119 0.00000 -0.02446 -0.02558 2.08379 A3 2.09422 -0.00030 0.00000 -0.01716 -0.01867 2.07555 A4 2.43606 0.00091 0.00000 0.02003 0.02002 2.45608 A5 1.66578 0.00111 0.00000 0.01491 0.01489 1.68067 A6 1.98961 -0.00012 0.00000 0.00240 0.00045 1.99006 A7 2.11501 -0.00268 0.00000 -0.00932 -0.00969 2.10532 A8 2.05631 0.00171 0.00000 0.00671 0.00682 2.06313 A9 2.05270 0.00101 0.00000 0.00911 0.00920 2.06190 A10 1.01191 0.00574 0.00000 -0.00136 -0.00139 1.01052 A11 2.03352 -0.00167 0.00000 0.03804 0.03848 2.07199 A12 2.07125 -0.00020 0.00000 0.00741 0.00690 2.07815 A13 2.45897 -0.00046 0.00000 -0.01509 -0.01578 2.44319 A14 1.71207 -0.00086 0.00000 -0.01207 -0.01255 1.69952 A15 2.00077 -0.00015 0.00000 -0.00886 -0.01064 1.99013 A16 1.01868 -0.00054 0.00000 -0.00478 -0.00452 1.01416 A17 1.68082 -0.00038 0.00000 -0.00202 -0.00240 1.67842 A18 2.47243 0.00259 0.00000 -0.02334 -0.02335 2.44909 A19 2.06891 0.00028 0.00000 0.00560 0.00536 2.07427 A20 2.06529 0.00031 0.00000 0.01873 0.01880 2.08409 A21 1.99172 -0.00136 0.00000 0.00115 0.00035 1.99207 A22 2.12225 -0.00449 0.00000 -0.01333 -0.01297 2.10928 A23 2.05591 0.00284 0.00000 0.00440 0.00429 2.06020 A24 2.04968 0.00147 0.00000 0.01117 0.01095 2.06062 A25 0.95550 0.00856 0.00000 0.04544 0.04605 1.00156 A26 1.74132 -0.00112 0.00000 -0.03374 -0.03594 1.70539 A27 2.44804 -0.00249 0.00000 0.00186 -0.00189 2.44615 A28 2.05160 0.00169 0.00000 0.02281 0.02291 2.07451 A29 2.03172 -0.00335 0.00000 0.03755 0.03748 2.06920 A30 2.01602 0.00076 0.00000 -0.02113 -0.02406 1.99196 D1 0.75244 -0.00106 0.00000 0.00624 0.00622 0.75865 D2 -2.01777 -0.00143 0.00000 -0.01541 -0.01542 -2.03319 D3 3.05294 0.00061 0.00000 0.04510 0.04459 3.09753 D4 0.28273 0.00024 0.00000 0.02345 0.02296 0.30569 D5 -0.55818 -0.00337 0.00000 -0.05056 -0.05010 -0.60829 D6 2.95479 -0.00374 0.00000 -0.07221 -0.07174 2.88306 D7 -3.13451 -0.00241 0.00000 -0.02145 -0.02143 3.12725 D8 1.10777 -0.00387 0.00000 -0.06590 -0.06528 1.04249 D9 -1.56195 0.00388 0.00000 0.09627 0.09606 -1.46590 D10 1.41502 -0.00069 0.00000 -0.00091 -0.00091 1.41411 D11 -0.62589 -0.00215 0.00000 -0.04536 -0.04476 -0.67065 D12 2.98758 0.00560 0.00000 0.11681 0.11657 3.10415 D13 -0.99159 -0.00381 0.00000 -0.06251 -0.06269 -1.05428 D14 -3.03250 -0.00526 0.00000 -0.10696 -0.10654 -3.13904 D15 0.58096 0.00249 0.00000 0.05520 0.05479 0.63576 D16 -0.78061 -0.00202 0.00000 0.00692 0.00694 -0.77367 D17 3.14123 -0.00256 0.00000 0.03951 0.03986 -3.10209 D18 0.63686 0.00070 0.00000 -0.01555 -0.01599 0.62087 D19 1.99034 -0.00150 0.00000 0.02805 0.02808 2.01841 D20 -0.37101 -0.00205 0.00000 0.06064 0.06100 -0.31001 D21 -2.87538 0.00121 0.00000 0.00559 0.00515 -2.87024 D22 -3.14145 -0.00288 0.00000 -0.00745 -0.00740 3.13433 D23 -1.05108 -0.00219 0.00000 0.00162 0.00163 -1.04945 D24 1.45099 -0.00155 0.00000 -0.04409 -0.04381 1.40718 D25 -1.50524 0.00141 0.00000 0.06295 0.06249 -1.44275 D26 0.58513 0.00210 0.00000 0.07202 0.07153 0.65666 D27 3.08720 0.00274 0.00000 0.02631 0.02608 3.11328 D28 1.06723 -0.00215 0.00000 -0.02422 -0.02400 1.04323 D29 -3.12559 -0.00145 0.00000 -0.01515 -0.01496 -3.14055 D30 -0.62352 -0.00081 0.00000 -0.06086 -0.06041 -0.68392 D31 0.80014 -0.00380 0.00000 -0.03646 -0.03660 0.76354 D32 -1.98112 -0.00361 0.00000 -0.04594 -0.04609 -2.02721 D33 -0.58130 -0.00272 0.00000 -0.02642 -0.02631 -0.60761 D34 2.92062 -0.00254 0.00000 -0.03590 -0.03580 2.88483 D35 -3.11640 -0.00091 0.00000 -0.07093 -0.07119 3.09559 D36 0.38552 -0.00073 0.00000 -0.08041 -0.08068 0.30484 D37 -0.75437 -0.00332 0.00000 -0.01105 -0.01041 -0.76479 D38 0.68170 -0.00086 0.00000 -0.04701 -0.04731 0.63439 D39 -3.10112 -0.00197 0.00000 0.00546 0.00474 -3.09638 D40 2.02812 -0.00323 0.00000 -0.00291 -0.00224 2.02588 D41 -2.81900 -0.00076 0.00000 -0.03887 -0.03913 -2.85813 D42 -0.31863 -0.00188 0.00000 0.01360 0.01292 -0.30571 Item Value Threshold Converged? Maximum Force 0.015693 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.161307 0.001800 NO RMS Displacement 0.044172 0.001200 NO Predicted change in Energy=-4.729241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010496 2.238883 -4.073831 2 6 0 -1.776321 0.872500 -4.082570 3 6 0 -2.463387 0.031051 -3.216294 4 6 0 -1.236538 2.752271 -2.269267 5 6 0 -1.928798 1.919704 -1.402876 6 6 0 -1.710693 0.547819 -1.406699 7 1 0 -1.438371 2.876688 -4.724048 8 1 0 -0.855993 0.516961 -4.511850 9 1 0 -2.845499 2.285306 -0.974466 10 1 0 -0.715780 0.181464 -1.579381 11 1 0 -2.298207 -0.068170 -0.748764 12 1 0 -3.004624 2.594163 -3.876883 13 1 0 -2.231226 -1.019109 -3.223368 14 1 0 -3.487626 0.251046 -2.977655 15 1 0 -0.219190 2.512365 -2.516356 16 1 0 -1.454145 3.805150 -2.276394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386332 0.000000 3 C 2.411431 1.389434 0.000000 4 C 2.029539 2.667015 3.131622 0.000000 5 C 2.691198 2.881083 2.672317 1.386733 0.000000 6 C 3.172250 2.696295 2.026877 2.414220 1.389119 7 H 1.075595 2.131308 3.379589 2.466204 3.490919 8 H 2.118904 1.075962 2.120917 3.189138 3.575516 9 H 3.210210 3.577635 3.202104 2.117386 1.075890 10 H 3.483037 2.805037 2.399216 2.712229 2.126980 11 H 4.057258 3.503068 2.475042 3.375495 2.125081 12 H 1.073919 2.124890 2.701640 2.394902 2.780828 13 H 3.374392 2.126817 1.075540 4.015348 3.470198 14 H 2.708322 2.129696 1.074436 3.438799 2.773858 15 H 2.389414 2.750789 3.418077 1.074060 2.124582 16 H 2.448162 3.459263 4.018183 1.075154 2.131487 6 7 8 9 10 6 C 0.000000 7 H 4.062338 0.000000 8 H 3.220781 2.439774 0.000000 9 H 2.119781 4.048346 4.426993 0.000000 10 H 1.074192 4.204200 2.954927 3.054141 0.000000 11 H 1.075869 5.021393 4.072245 2.426792 1.804527 12 H 3.458843 1.802958 3.055252 2.923139 4.042084 13 H 2.454894 4.249458 2.431247 4.044014 2.537843 14 H 2.390286 3.760762 3.057770 2.926313 3.105341 15 H 2.704693 2.548143 2.892948 3.053929 2.560786 16 H 3.381181 2.617881 4.020850 2.437377 3.763258 11 12 13 14 15 11 H 0.000000 12 H 4.167994 0.000000 13 H 2.651874 3.752461 0.000000 14 H 2.546482 2.555797 1.803389 0.000000 15 H 3.755777 3.101027 4.125465 4.001129 0.000000 16 H 4.248376 2.536147 4.977357 4.154330 1.803882 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 1.194190 -1.009524 0.260827 2 6 0 1.390947 0.252744 -0.277580 3 6 0 0.737500 1.358253 0.252877 4 6 0 -0.735661 -1.356694 -0.262792 5 6 0 -1.390082 -0.258594 0.274737 6 6 0 -1.195717 1.013246 -0.248996 7 1 0 1.678117 -1.857343 -0.190751 8 1 0 1.776885 0.323835 -1.279424 9 1 0 -1.777079 -0.340287 1.275287 10 1 0 -1.067721 1.123139 -1.309857 11 1 0 -1.689082 1.844710 0.222971 12 1 0 1.043976 -1.104744 1.319917 13 1 0 0.883911 2.317186 -0.211663 14 1 0 0.570205 1.406749 1.313100 15 1 0 -0.556299 -1.386032 -1.321364 16 1 0 -0.869973 -2.323802 0.187339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956197 4.0163108 2.4653993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6541781170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619165147 A.U. after 14 cycles Convg = 0.3586D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890419 -0.000446815 0.001298638 2 6 0.000283191 -0.000928468 -0.000226589 3 6 0.000066070 -0.001323854 0.002038894 4 6 0.001367392 0.000501813 -0.000587117 5 6 -0.001155591 0.002094407 0.000113010 6 6 0.000416920 0.000857814 -0.002217784 7 1 0.000203778 -0.000077885 0.000001492 8 1 -0.000044576 0.000015888 0.000026347 9 1 -0.000198715 -0.000065368 -0.000029224 10 1 -0.000137191 -0.000379480 -0.000165794 11 1 0.000182080 -0.000921330 -0.000662804 12 1 -0.000140204 0.000184069 -0.000296338 13 1 -0.000734966 -0.000504564 -0.000190660 14 1 0.000086855 -0.000214192 -0.000688547 15 1 0.000270105 0.000718179 0.000427184 16 1 0.000425269 0.000489786 0.001159290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217784 RMS 0.000780738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002475261 RMS 0.000637096 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07511 0.00728 0.01241 0.01483 0.02071 Eigenvalues --- 0.02288 0.02381 0.02583 0.03022 0.03374 Eigenvalues --- 0.03899 0.04571 0.05704 0.06806 0.07047 Eigenvalues --- 0.08804 0.09119 0.09425 0.10571 0.11945 Eigenvalues --- 0.11990 0.12633 0.13673 0.15068 0.15139 Eigenvalues --- 0.15689 0.21139 0.31527 0.36030 0.36032 Eigenvalues --- 0.36042 0.36052 0.36059 0.36063 0.36074 Eigenvalues --- 0.36089 0.36371 0.36394 0.44881 0.46874 Eigenvalues --- 0.47699 0.500761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D9 D12 D42 A16 1 0.24321 0.20718 0.20394 0.19015 0.18660 D37 D7 D10 D33 D16 1 0.18546 0.18338 0.18013 -0.17652 0.17341 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.7719 Tangent TS vect // Eig F Eigenval 1 R1 0.03295 0.04445 -0.00248 0.04571 2 R2 -0.66115 0.51033 0.00025 0.00728 3 R3 0.00171 -0.00230 0.00008 0.01241 4 R4 0.00141 0.00166 0.00072 0.01483 5 R5 -0.03253 -0.02775 -0.00003 0.02071 6 R6 0.00000 0.00064 -0.00005 0.02288 7 R7 0.65654 -0.41365 -0.00016 0.02381 8 R8 -0.00174 0.00176 0.00041 0.02583 9 R9 -0.00145 -0.00386 0.00035 0.03022 10 R10 -0.03274 0.02210 0.00101 0.03374 11 R11 -0.00146 0.00285 0.00019 0.03899 12 R12 -0.00174 0.00278 -0.00209 -0.07511 13 R13 0.03240 -0.00085 -0.00105 0.05704 14 R14 0.00000 0.00480 0.00002 0.06806 15 R15 0.00141 0.00072 -0.00053 0.07047 16 R16 0.00171 -0.00329 -0.00178 0.08804 17 A1 0.07315 -0.03885 -0.00066 0.09119 18 A2 -0.00195 -0.09298 -0.00113 0.09425 19 A3 -0.01379 0.13172 -0.00048 0.10571 20 A4 -0.01694 -0.01638 -0.00077 0.11945 21 A5 0.00811 -0.04210 0.00000 0.11990 22 A6 -0.01564 0.04692 -0.00061 0.12633 23 A7 -0.00015 0.02945 0.00147 0.13673 24 A8 0.00819 -0.01305 -0.00009 0.15068 25 A9 -0.00832 -0.01917 -0.00007 0.15139 26 A10 -0.07412 0.02693 -0.00003 0.15689 27 A11 0.00249 0.10527 0.00247 0.21139 28 A12 0.01419 -0.12859 -0.00083 0.31527 29 A13 0.01749 -0.01479 0.00000 0.36030 30 A14 -0.00896 0.03932 0.00015 0.36032 31 A15 0.01565 -0.03411 -0.00022 0.36042 32 A16 -0.07422 0.08728 0.00000 0.36052 33 A17 -0.00832 -0.01415 0.00006 0.36059 34 A18 0.01800 0.03065 -0.00030 0.36063 35 A19 0.01342 0.00419 0.00020 0.36074 36 A20 0.00214 0.05755 0.00040 0.36089 37 A21 0.01574 -0.08505 -0.00011 0.36371 38 A22 0.00046 0.02018 0.00014 0.36394 39 A23 -0.00869 -0.00430 -0.00091 0.44881 40 A24 0.00793 -0.02770 0.00193 0.46874 41 A25 0.07296 -0.07530 0.00120 0.47699 42 A26 0.00907 0.06131 0.00067 0.50076 43 A27 -0.01612 -0.05669 0.000001000.00000 44 A28 -0.01514 -0.03505 0.000001000.00000 45 A29 -0.00190 -0.06929 0.000001000.00000 46 A30 -0.01573 0.08539 0.000001000.00000 47 D1 0.06025 -0.05840 0.000001000.00000 48 D2 0.06276 -0.04549 0.000001000.00000 49 D3 0.05306 -0.05309 0.000001000.00000 50 D4 0.05558 -0.04019 0.000001000.00000 51 D5 -0.01229 0.12691 0.000001000.00000 52 D6 -0.00977 0.13982 0.000001000.00000 53 D7 0.00055 -0.05459 0.000001000.00000 54 D8 0.03977 0.01251 0.000001000.00000 55 D9 0.08796 -0.22487 0.000001000.00000 56 D10 -0.08784 0.13536 0.000001000.00000 57 D11 -0.04861 0.20246 0.000001000.00000 58 D12 -0.00042 -0.03492 0.000001000.00000 59 D13 -0.03950 0.14254 0.000001000.00000 60 D14 -0.00027 0.20964 0.000001000.00000 61 D15 0.04791 -0.02775 0.000001000.00000 62 D16 0.06319 -0.04336 0.000001000.00000 63 D17 0.05513 0.00627 0.000001000.00000 64 D18 -0.00958 0.12301 0.000001000.00000 65 D19 0.06390 -0.05508 0.000001000.00000 66 D20 0.05584 -0.00544 0.000001000.00000 67 D21 -0.00887 0.11129 0.000001000.00000 68 D22 -0.00063 -0.03930 0.000001000.00000 69 D23 0.03866 -0.04576 0.000001000.00000 70 D24 0.08710 -0.21741 0.000001000.00000 71 D25 -0.08759 0.16880 0.000001000.00000 72 D26 -0.04830 0.16234 0.000001000.00000 73 D27 0.00014 -0.00931 0.000001000.00000 74 D28 -0.03905 0.14605 0.000001000.00000 75 D29 0.00024 0.13959 0.000001000.00000 76 D30 0.04868 -0.03205 0.000001000.00000 77 D31 -0.06275 0.00232 0.000001000.00000 78 D32 -0.06333 0.04571 0.000001000.00000 79 D33 0.00968 -0.03529 0.000001000.00000 80 D34 0.00910 0.00810 0.000001000.00000 81 D35 -0.05575 0.03651 0.000001000.00000 82 D36 -0.05634 0.07990 0.000001000.00000 83 D37 -0.06029 0.05450 0.000001000.00000 84 D38 0.01225 0.11372 0.000001000.00000 85 D39 -0.05208 0.10767 0.000001000.00000 86 D40 -0.06295 0.01566 0.000001000.00000 87 D41 0.00959 0.07489 0.000001000.00000 88 D42 -0.05474 0.06884 0.000001000.00000 RFO step: Lambda0=4.584492680D-02 Lambda=-1.77500791D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.04563244 RMS(Int)= 0.00137990 Iteration 2 RMS(Cart)= 0.00172900 RMS(Int)= 0.00054972 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00054972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61979 0.00122 0.00000 0.01659 0.01682 2.63661 R2 5.99468 -0.00248 0.00000 0.20762 0.20753 6.20221 R3 2.03258 0.00006 0.00000 -0.00098 -0.00098 2.03160 R4 2.02941 0.00014 0.00000 0.00060 0.00060 2.03001 R5 2.62565 0.00079 0.00000 -0.00949 -0.00905 2.61660 R6 2.03327 -0.00005 0.00000 0.00026 0.00026 2.03353 R7 5.91791 0.00190 0.00000 -0.16526 -0.16578 5.75212 R8 2.03248 0.00034 0.00000 0.00079 0.00079 2.03327 R9 2.03039 -0.00028 0.00000 -0.00154 -0.00154 2.02885 R10 2.62054 -0.00002 0.00000 0.00742 0.00786 2.62841 R11 2.02968 0.00000 0.00000 0.00108 0.00108 2.03076 R12 2.03175 0.00039 0.00000 0.00112 0.00112 2.03287 R13 2.62505 0.00194 0.00000 0.00125 0.00150 2.62656 R14 2.03314 0.00014 0.00000 0.00195 0.00195 2.03509 R15 2.02993 0.00003 0.00000 0.00032 0.00032 2.03025 R16 2.03310 0.00002 0.00000 -0.00126 -0.00126 2.03184 A1 1.00502 -0.00126 0.00000 -0.01858 -0.01802 0.98700 A2 2.08379 0.00080 0.00000 -0.03588 -0.03637 2.04741 A3 2.07555 -0.00015 0.00000 0.05444 0.05315 2.12869 A4 2.45608 0.00013 0.00000 -0.00613 -0.00739 2.44869 A5 1.68067 0.00047 0.00000 -0.01852 -0.01695 1.66372 A6 1.99006 -0.00036 0.00000 0.01891 0.01830 2.00836 A7 2.10532 -0.00044 0.00000 0.01218 0.01246 2.11778 A8 2.06313 0.00036 0.00000 -0.00511 -0.00535 2.05778 A9 2.06190 0.00009 0.00000 -0.00808 -0.00811 2.05380 A10 1.01052 0.00055 0.00000 0.01337 0.01383 1.02435 A11 2.07199 -0.00013 0.00000 0.04133 0.04173 2.11372 A12 2.07815 -0.00015 0.00000 -0.05250 -0.05322 2.02493 A13 2.44319 0.00006 0.00000 -0.00710 -0.00780 2.43539 A14 1.69952 0.00019 0.00000 0.01776 0.01862 1.71815 A15 1.99013 -0.00020 0.00000 -0.01418 -0.01441 1.97572 A16 1.01416 -0.00148 0.00000 0.03224 0.03221 1.04637 A17 1.67842 0.00050 0.00000 -0.00681 -0.00707 1.67135 A18 2.44909 0.00103 0.00000 0.01343 0.01230 2.46138 A19 2.07427 0.00005 0.00000 0.00284 0.00274 2.07701 A20 2.08409 0.00079 0.00000 0.02450 0.02385 2.10794 A21 1.99207 -0.00086 0.00000 -0.03457 -0.03430 1.95777 A22 2.10928 -0.00087 0.00000 0.00864 0.00946 2.11874 A23 2.06020 0.00072 0.00000 -0.00160 -0.00188 2.05832 A24 2.06062 0.00014 0.00000 -0.01161 -0.01210 2.04852 A25 1.00156 0.00102 0.00000 -0.02797 -0.02811 0.97345 A26 1.70539 0.00025 0.00000 0.02632 0.02607 1.73146 A27 2.44615 -0.00076 0.00000 -0.02331 -0.02493 2.42122 A28 2.07451 0.00035 0.00000 -0.01429 -0.01410 2.06041 A29 2.06920 -0.00049 0.00000 -0.03025 -0.03135 2.03785 A30 1.99196 0.00004 0.00000 0.03439 0.03430 2.02626 D1 0.75865 -0.00008 0.00000 -0.02543 -0.02597 0.73269 D2 -2.03319 -0.00014 0.00000 -0.02046 -0.02105 -2.05424 D3 3.09753 -0.00041 0.00000 -0.02376 -0.02327 3.07426 D4 0.30569 -0.00047 0.00000 -0.01880 -0.01835 0.28734 D5 -0.60829 0.00004 0.00000 0.05445 0.05518 -0.55311 D6 2.88306 -0.00003 0.00000 0.05942 0.06009 2.94315 D7 3.12725 -0.00008 0.00000 -0.02525 -0.02547 3.10178 D8 1.04249 -0.00013 0.00000 0.00354 0.00377 1.04626 D9 -1.46590 0.00065 0.00000 -0.09477 -0.09420 -1.56010 D10 1.41411 0.00009 0.00000 0.05225 0.05174 1.46585 D11 -0.67065 0.00005 0.00000 0.08103 0.08098 -0.58967 D12 3.10415 0.00083 0.00000 -0.01728 -0.01699 3.08716 D13 -1.05428 -0.00027 0.00000 0.05759 0.05711 -0.99718 D14 -3.13904 -0.00032 0.00000 0.08638 0.08634 -3.05270 D15 0.63576 0.00047 0.00000 -0.01193 -0.01163 0.62413 D16 -0.77367 -0.00054 0.00000 -0.02051 -0.01941 -0.79308 D17 -3.10209 -0.00074 0.00000 0.00007 -0.00013 -3.10222 D18 0.62087 0.00021 0.00000 0.05134 0.05096 0.67183 D19 2.01841 -0.00042 0.00000 -0.02490 -0.02379 1.99462 D20 -0.31001 -0.00063 0.00000 -0.00432 -0.00450 -0.31451 D21 -2.87024 0.00033 0.00000 0.04695 0.04659 -2.82365 D22 3.13433 -0.00049 0.00000 -0.01884 -0.01867 3.11566 D23 -1.04945 -0.00041 0.00000 -0.01863 -0.01833 -1.06778 D24 1.40718 0.00034 0.00000 -0.08897 -0.08908 1.31809 D25 -1.44275 -0.00012 0.00000 0.06658 0.06653 -1.37621 D26 0.65666 -0.00004 0.00000 0.06679 0.06688 0.72354 D27 3.11328 0.00072 0.00000 -0.00355 -0.00387 3.10941 D28 1.04323 -0.00007 0.00000 0.05844 0.05846 1.10169 D29 -3.14055 0.00001 0.00000 0.05865 0.05880 -3.08174 D30 -0.68392 0.00077 0.00000 -0.01169 -0.01195 -0.69587 D31 0.76354 -0.00060 0.00000 -0.00084 -0.00135 0.76219 D32 -2.02721 -0.00063 0.00000 0.01610 0.01537 -2.01184 D33 -0.60761 -0.00022 0.00000 -0.01160 -0.01178 -0.61938 D34 2.88483 -0.00026 0.00000 0.00533 0.00495 2.88978 D35 3.09559 0.00010 0.00000 0.01326 0.01399 3.10958 D36 0.30484 0.00007 0.00000 0.03019 0.03072 0.33556 D37 -0.76479 -0.00100 0.00000 0.01893 0.01874 -0.74605 D38 0.63439 -0.00024 0.00000 0.04671 0.04659 0.68098 D39 -3.09638 -0.00041 0.00000 0.03971 0.03861 -3.05777 D40 2.02588 -0.00085 0.00000 0.00394 0.00406 2.02995 D41 -2.85813 -0.00009 0.00000 0.03172 0.03192 -2.82621 D42 -0.30571 -0.00026 0.00000 0.02473 0.02393 -0.28177 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.150078 0.001800 NO RMS Displacement 0.046289 0.001200 NO Predicted change in Energy= 4.744971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038808 2.272127 -4.109215 2 6 0 -1.778945 0.901349 -4.098495 3 6 0 -2.425296 0.052700 -3.215732 4 6 0 -1.254857 2.705519 -2.289499 5 6 0 -1.925871 1.887294 -1.386819 6 6 0 -1.712181 0.514231 -1.356926 7 1 0 -1.454886 2.879618 -4.776879 8 1 0 -0.856213 0.560307 -4.534665 9 1 0 -2.842310 2.255220 -0.957248 10 1 0 -0.709563 0.155694 -1.499963 11 1 0 -2.327385 -0.056942 -0.685102 12 1 0 -3.004971 2.669772 -3.859439 13 1 0 -2.195984 -0.998122 -3.186112 14 1 0 -3.461554 0.264819 -3.031796 15 1 0 -0.238623 2.471543 -2.549029 16 1 0 -1.449447 3.762964 -2.323782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395233 0.000000 3 C 2.423539 1.384646 0.000000 4 C 2.028244 2.608096 3.043893 0.000000 5 C 2.751779 2.889093 2.638197 1.390892 0.000000 6 C 3.282070 2.769570 2.043699 2.424991 1.389914 7 H 1.075074 2.116310 3.371994 2.501477 3.563571 8 H 2.123644 1.076099 2.111699 3.130755 3.579664 9 H 3.252814 3.582059 3.182098 2.120770 1.076922 10 H 3.613084 2.907223 2.428624 2.724393 2.119114 11 H 4.151192 3.587529 2.534896 3.369807 2.105630 12 H 1.074235 2.165088 2.756710 2.351359 2.809017 13 H 3.401669 2.148105 1.075960 3.925124 3.411165 14 H 2.685949 2.091456 1.073619 3.373060 2.774292 15 H 2.390526 2.690529 3.328188 1.074632 2.130465 16 H 2.399523 3.383344 3.938770 1.075746 2.150119 6 7 8 9 10 6 C 0.000000 7 H 4.166214 0.000000 8 H 3.291327 2.407547 0.000000 9 H 2.113759 4.111496 4.428908 0.000000 10 H 1.074360 4.325904 3.065067 3.041571 0.000000 11 H 1.075203 5.111486 4.167071 2.384388 1.823886 12 H 3.546863 1.813420 3.085925 2.936159 4.142054 13 H 2.422230 4.256364 2.458105 3.996224 2.526626 14 H 2.434688 3.729505 3.022206 2.940903 3.151488 15 H 2.724620 2.570825 2.824357 3.059370 2.585629 16 H 3.399721 2.607301 3.936616 2.465922 3.773393 11 12 13 14 15 11 H 0.000000 12 H 4.239164 0.000000 13 H 2.675470 3.815925 0.000000 14 H 2.626185 2.584040 1.794576 0.000000 15 H 3.772318 3.067434 4.034317 3.935731 0.000000 16 H 4.248262 2.443965 4.895801 4.097179 1.784545 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 1.530853 -0.512766 0.270019 2 6 0 1.213701 0.733000 -0.272344 3 6 0 0.180500 1.499490 0.239744 4 6 0 -0.166000 -1.480273 -0.276239 5 6 0 -1.211405 -0.741470 0.267709 6 6 0 -1.546749 0.512681 -0.228790 7 1 0 2.302669 -1.080802 -0.217237 8 1 0 1.544026 0.944853 -1.274338 9 1 0 -1.529529 -0.978939 1.268792 10 1 0 -1.507921 0.662108 -1.291999 11 1 0 -2.313963 1.052182 0.296931 12 1 0 1.395707 -0.729870 1.313370 13 1 0 -0.084159 2.443330 -0.203889 14 1 0 0.070367 1.488395 1.307642 15 1 0 0.013503 -1.428093 -1.334487 16 1 0 0.103901 -2.437132 0.134618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6649327 3.9229243 2.4450314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1602105220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614294844 A.U. after 14 cycles Convg = 0.5796D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005678547 -0.012271052 0.009857270 2 6 0.001956627 0.000063574 -0.000303993 3 6 -0.010536329 -0.007597285 0.002024772 4 6 0.008060014 0.007706447 0.000820936 5 6 -0.003135126 0.007982964 -0.004700085 6 6 0.001272219 0.013335713 -0.006363263 7 1 -0.000727455 0.003373166 0.001691945 8 1 0.000424808 0.002132409 -0.000999908 9 1 0.000259177 0.000599634 -0.000607546 10 1 -0.001893995 -0.003766347 -0.001540158 11 1 0.001363958 -0.005211670 -0.002926522 12 1 -0.001683858 -0.004603467 -0.004850903 13 1 0.001106855 0.000521130 -0.005047909 14 1 -0.000908695 -0.001134870 0.006105159 15 1 0.000156256 -0.001453477 0.001139945 16 1 -0.001393003 0.000323128 0.005700259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013335713 RMS 0.004848315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012375683 RMS 0.002785254 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07718 0.00781 0.01289 0.01665 0.02059 Eigenvalues --- 0.02296 0.02330 0.02580 0.03077 0.03311 Eigenvalues --- 0.03716 0.04850 0.05444 0.06670 0.06962 Eigenvalues --- 0.08870 0.09232 0.09444 0.10532 0.11824 Eigenvalues --- 0.12141 0.12656 0.13695 0.15040 0.15225 Eigenvalues --- 0.15711 0.20684 0.31197 0.36030 0.36033 Eigenvalues --- 0.36047 0.36053 0.36060 0.36065 0.36075 Eigenvalues --- 0.36089 0.36370 0.36394 0.44910 0.46603 Eigenvalues --- 0.47746 0.503521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D39 D7 D12 D42 1 0.23583 0.23466 0.20115 0.19637 0.19574 A16 D36 D37 D22 D32 1 0.17881 0.17756 0.16505 0.16489 0.16223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03379 0.09668 -0.00477 -0.07718 2 R2 -0.67353 -0.01258 0.00031 0.00781 3 R3 0.00162 0.00228 0.00073 0.01289 4 R4 0.00130 0.00471 0.00069 0.01665 5 R5 -0.03284 -0.11393 -0.00059 0.02059 6 R6 -0.00002 0.00002 0.00025 0.02296 7 R7 0.64473 -0.10358 0.00143 0.02330 8 R8 -0.00182 -0.00440 0.00218 0.02580 9 R9 -0.00160 -0.00336 -0.00327 0.03077 10 R10 -0.03303 0.09811 -0.00757 0.03311 11 R11 -0.00157 0.00418 -0.00493 0.03716 12 R12 -0.00183 0.00141 -0.01211 0.04850 13 R13 0.03223 -0.10254 -0.01059 0.05444 14 R14 0.00000 0.00061 -0.00148 0.06670 15 R15 0.00130 -0.00256 0.00567 0.06962 16 R16 0.00162 -0.00540 0.00655 0.08870 17 A1 0.06961 0.16087 -0.00114 0.09232 18 A2 -0.00039 -0.10682 -0.00591 0.09444 19 A3 -0.01086 -0.03323 0.00354 0.10532 20 A4 -0.01285 -0.05258 -0.00259 0.11824 21 A5 0.00379 0.07688 0.00184 0.12141 22 A6 -0.01484 0.02006 -0.00076 0.12656 23 A7 0.00093 -0.00766 0.00229 0.13695 24 A8 0.00726 -0.01279 -0.00053 0.15040 25 A9 -0.00991 0.01438 -0.00492 0.15225 26 A10 -0.07871 -0.15393 -0.00161 0.15711 27 A11 0.00410 0.09591 0.00583 0.20684 28 A12 0.01534 0.01866 -0.00174 0.31197 29 A13 0.02113 0.05899 -0.00015 0.36030 30 A14 -0.01128 -0.11794 -0.00077 0.36033 31 A15 0.01599 0.02815 0.00183 0.36047 32 A16 -0.07686 0.17881 -0.00054 0.36053 33 A17 -0.00828 0.06862 -0.00088 0.36060 34 A18 0.02185 -0.04340 0.00111 0.36065 35 A19 0.01261 -0.06720 -0.00052 0.36075 36 A20 0.00486 -0.08465 0.00025 0.36089 37 A21 0.01537 0.00629 0.00023 0.36370 38 A22 0.00096 -0.02033 -0.00011 0.36394 39 A23 -0.01046 -0.00748 -0.00077 0.44910 40 A24 0.00751 0.01546 0.00405 0.46603 41 A25 0.07035 -0.16109 0.00133 0.47746 42 A26 0.01031 -0.08870 -0.00832 0.50352 43 A27 -0.01235 0.00007 0.000001000.00000 44 A28 -0.01801 0.00960 0.000001000.00000 45 A29 0.00034 0.12992 0.000001000.00000 46 A30 -0.01587 0.03217 0.000001000.00000 47 D1 0.05429 0.13071 0.000001000.00000 48 D2 0.06169 0.14712 0.000001000.00000 49 D3 0.04446 0.12495 0.000001000.00000 50 D4 0.05187 0.14136 0.000001000.00000 51 D5 -0.01947 -0.14667 0.000001000.00000 52 D6 -0.01206 -0.13026 0.000001000.00000 53 D7 0.00018 0.20115 0.000001000.00000 54 D8 0.04155 0.10059 0.000001000.00000 55 D9 0.08628 0.23583 0.000001000.00000 56 D10 -0.08769 0.16169 0.000001000.00000 57 D11 -0.04632 0.06113 0.000001000.00000 58 D12 -0.00160 0.19637 0.000001000.00000 59 D13 -0.04064 0.04609 0.000001000.00000 60 D14 0.00073 -0.05447 0.000001000.00000 61 D15 0.04546 0.08077 0.000001000.00000 62 D16 0.06694 0.15121 0.000001000.00000 63 D17 0.06337 0.14705 0.000001000.00000 64 D18 -0.00157 -0.09948 0.000001000.00000 65 D19 0.06289 0.12955 0.000001000.00000 66 D20 0.05933 0.12539 0.000001000.00000 67 D21 -0.00562 -0.12114 0.000001000.00000 68 D22 -0.00103 0.16489 0.000001000.00000 69 D23 0.03588 0.00435 0.000001000.00000 70 D24 0.08509 0.08564 0.000001000.00000 71 D25 -0.08599 0.13145 0.000001000.00000 72 D26 -0.04909 -0.02909 0.000001000.00000 73 D27 0.00013 0.05220 0.000001000.00000 74 D28 -0.03567 0.05268 0.000001000.00000 75 D29 0.00123 -0.10786 0.000001000.00000 76 D30 0.05045 -0.02657 0.000001000.00000 77 D31 -0.06854 0.12769 0.000001000.00000 78 D32 -0.06392 0.16223 0.000001000.00000 79 D33 0.00321 -0.13158 0.000001000.00000 80 D34 0.00784 -0.09704 0.000001000.00000 81 D35 -0.06423 0.14301 0.000001000.00000 82 D36 -0.05960 0.17756 0.000001000.00000 83 D37 -0.05281 0.16505 0.000001000.00000 84 D38 0.01985 -0.06614 0.000001000.00000 85 D39 -0.04201 0.23466 0.000001000.00000 86 D40 -0.06103 0.12612 0.000001000.00000 87 D41 0.01164 -0.10506 0.000001000.00000 88 D42 -0.05022 0.19574 0.000001000.00000 RFO step: Lambda0=2.939577631D-04 Lambda=-8.75472709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04522390 RMS(Int)= 0.00170461 Iteration 2 RMS(Cart)= 0.00213135 RMS(Int)= 0.00048929 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00048929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 -0.00486 0.00000 -0.00922 -0.00907 2.62754 R2 6.20221 -0.01238 0.00000 -0.21333 -0.21333 5.98888 R3 2.03160 0.00046 0.00000 0.00136 0.00136 2.03296 R4 2.03001 -0.00132 0.00000 -0.00021 -0.00021 2.02980 R5 2.61660 0.00415 0.00000 0.00523 0.00559 2.62219 R6 2.03353 0.00009 0.00000 -0.00039 -0.00039 2.03314 R7 5.75212 0.01041 0.00000 0.16613 0.16568 5.91780 R8 2.03327 -0.00041 0.00000 -0.00010 -0.00010 2.03317 R9 2.02885 0.00170 0.00000 0.00101 0.00101 2.02985 R10 2.62841 -0.00529 0.00000 -0.00322 -0.00286 2.62555 R11 2.03076 0.00019 0.00000 -0.00076 -0.00076 2.03000 R12 2.03287 0.00039 0.00000 0.00010 0.00010 2.03296 R13 2.62656 0.00484 0.00000 -0.00201 -0.00186 2.62470 R14 2.03509 -0.00026 0.00000 -0.00163 -0.00163 2.03345 R15 2.03025 -0.00031 0.00000 -0.00034 -0.00034 2.02991 R16 2.03184 0.00016 0.00000 0.00120 0.00120 2.03303 A1 0.98700 -0.00128 0.00000 0.01858 0.01914 1.00613 A2 2.04741 0.00279 0.00000 0.02742 0.02692 2.07433 A3 2.12869 -0.00341 0.00000 -0.04398 -0.04527 2.08343 A4 2.44869 0.00023 0.00000 0.00591 0.00488 2.45357 A5 1.66372 0.00079 0.00000 0.01861 0.02004 1.68376 A6 2.00836 -0.00028 0.00000 -0.01599 -0.01670 1.99166 A7 2.11778 -0.00151 0.00000 -0.01299 -0.01271 2.10507 A8 2.05778 -0.00087 0.00000 0.00435 0.00411 2.06189 A9 2.05380 0.00250 0.00000 0.00829 0.00827 2.06206 A10 1.02435 0.00195 0.00000 -0.01537 -0.01487 1.00949 A11 2.11372 -0.00355 0.00000 -0.03161 -0.03123 2.08249 A12 2.02493 0.00389 0.00000 0.04471 0.04407 2.06900 A13 2.43539 -0.00032 0.00000 0.01130 0.01085 2.44624 A14 1.71815 0.00011 0.00000 -0.01858 -0.01795 1.70019 A15 1.97572 -0.00022 0.00000 0.01031 0.01012 1.98584 A16 1.04637 -0.00385 0.00000 -0.03156 -0.03136 1.01501 A17 1.67135 0.00015 0.00000 0.01522 0.01461 1.68596 A18 2.46138 0.00251 0.00000 -0.00025 -0.00158 2.45981 A19 2.07701 -0.00007 0.00000 -0.00397 -0.00398 2.07303 A20 2.10794 0.00037 0.00000 -0.02640 -0.02647 2.08147 A21 1.95777 -0.00004 0.00000 0.02632 0.02601 1.98378 A22 2.11874 -0.00180 0.00000 -0.01328 -0.01270 2.10603 A23 2.05832 0.00056 0.00000 0.00430 0.00415 2.06246 A24 2.04852 0.00150 0.00000 0.01168 0.01132 2.05984 A25 0.97345 0.00461 0.00000 0.02732 0.02726 1.00071 A26 1.73146 0.00014 0.00000 -0.02365 -0.02400 1.70746 A27 2.42122 -0.00158 0.00000 0.01846 0.01678 2.43800 A28 2.06041 0.00127 0.00000 0.01352 0.01363 2.07404 A29 2.03785 -0.00080 0.00000 0.03137 0.03062 2.06846 A30 2.02626 -0.00082 0.00000 -0.02962 -0.03001 1.99624 D1 0.73269 0.00094 0.00000 0.02477 0.02440 0.75709 D2 -2.05424 0.00002 0.00000 0.02410 0.02369 -2.03055 D3 3.07426 -0.00005 0.00000 0.02182 0.02213 3.09640 D4 0.28734 -0.00097 0.00000 0.02115 0.02142 0.30875 D5 -0.55311 -0.00210 0.00000 -0.05650 -0.05576 -0.60887 D6 2.94315 -0.00302 0.00000 -0.05717 -0.05648 2.88667 D7 3.10178 0.00070 0.00000 0.02799 0.02775 3.12953 D8 1.04626 0.00005 0.00000 0.00009 0.00027 1.04653 D9 -1.56010 0.00547 0.00000 0.09813 0.09842 -1.46168 D10 1.46585 -0.00234 0.00000 -0.03600 -0.03636 1.42949 D11 -0.58967 -0.00299 0.00000 -0.06390 -0.06384 -0.65350 D12 3.08716 0.00243 0.00000 0.03414 0.03431 3.12147 D13 -0.99718 -0.00369 0.00000 -0.04727 -0.04764 -1.04482 D14 -3.05270 -0.00434 0.00000 -0.07517 -0.07512 -3.12782 D15 0.62413 0.00108 0.00000 0.02286 0.02303 0.64716 D16 -0.79308 -0.00080 0.00000 0.02129 0.02223 -0.77085 D17 -3.10222 -0.00189 0.00000 0.00313 0.00305 -3.09917 D18 0.67183 -0.00216 0.00000 -0.04099 -0.04121 0.63061 D19 1.99462 -0.00053 0.00000 0.02120 0.02213 2.01676 D20 -0.31451 -0.00163 0.00000 0.00305 0.00295 -0.31156 D21 -2.82365 -0.00190 0.00000 -0.04107 -0.04131 -2.86496 D22 3.11566 0.00042 0.00000 0.01558 0.01573 3.13139 D23 -1.06778 0.00110 0.00000 0.00859 0.00877 -1.05901 D24 1.31809 0.00497 0.00000 0.09408 0.09419 1.41229 D25 -1.37621 -0.00300 0.00000 -0.05489 -0.05498 -1.43119 D26 0.72354 -0.00233 0.00000 -0.06188 -0.06193 0.66160 D27 3.10941 0.00154 0.00000 0.02362 0.02349 3.13290 D28 1.10169 -0.00385 0.00000 -0.05015 -0.05021 1.05148 D29 -3.08174 -0.00318 0.00000 -0.05714 -0.05717 -3.13891 D30 -0.69587 0.00069 0.00000 0.02835 0.02825 -0.66762 D31 0.76219 -0.00078 0.00000 0.00103 0.00046 0.76265 D32 -2.01184 -0.00191 0.00000 -0.00981 -0.01055 -2.02239 D33 -0.61938 0.00156 0.00000 -0.00078 -0.00088 -0.62026 D34 2.88978 0.00043 0.00000 -0.01163 -0.01189 2.87788 D35 3.10958 0.00109 0.00000 -0.00172 -0.00113 3.10845 D36 0.33556 -0.00004 0.00000 -0.01256 -0.01214 0.32342 D37 -0.74605 -0.00284 0.00000 -0.01800 -0.01817 -0.76422 D38 0.68098 -0.00069 0.00000 -0.04326 -0.04341 0.63757 D39 -3.05777 -0.00158 0.00000 -0.02758 -0.02843 -3.08620 D40 2.02995 -0.00190 0.00000 -0.00866 -0.00860 2.02134 D41 -2.82621 0.00026 0.00000 -0.03392 -0.03384 -2.86005 D42 -0.28177 -0.00063 0.00000 -0.01824 -0.01887 -0.30065 Item Value Threshold Converged? Maximum Force 0.012376 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.149196 0.001800 NO RMS Displacement 0.046340 0.001200 NO Predicted change in Energy=-4.888420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014148 2.239944 -4.070494 2 6 0 -1.778616 0.869656 -4.082286 3 6 0 -2.461168 0.027906 -3.215673 4 6 0 -1.236950 2.752220 -2.274341 5 6 0 -1.929498 1.919947 -1.403668 6 6 0 -1.708087 0.548783 -1.407789 7 1 0 -1.439040 2.871157 -4.724829 8 1 0 -0.857705 0.516810 -4.512364 9 1 0 -2.849031 2.282246 -0.978113 10 1 0 -0.711821 0.185413 -1.578914 11 1 0 -2.300171 -0.069018 -0.755730 12 1 0 -3.005270 2.602435 -3.870453 13 1 0 -2.234370 -1.023823 -3.215060 14 1 0 -3.486665 0.249982 -2.985802 15 1 0 -0.215971 2.517397 -2.511894 16 1 0 -1.448382 3.807036 -2.273291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390433 0.000000 3 C 2.413226 1.387602 0.000000 4 C 2.023025 2.665730 3.131566 0.000000 5 C 2.687290 2.881124 2.673174 1.389379 0.000000 6 C 3.169180 2.694601 2.026546 2.414129 1.388932 7 H 1.075794 2.129361 3.377332 2.461682 3.489336 8 H 2.121745 1.075893 2.119323 3.185849 3.575127 9 H 3.203380 3.574506 3.199869 2.121295 1.076057 10 H 3.482115 2.805907 2.400834 2.710697 2.126512 11 H 4.049787 3.495583 2.467110 3.375797 2.124430 12 H 1.074122 2.133559 2.711638 2.386831 2.776347 13 H 3.381190 2.131914 1.075905 4.017251 3.469852 14 H 2.702742 2.122194 1.074153 3.439272 2.777895 15 H 2.395758 2.760986 3.425461 1.074231 2.126332 16 H 2.450675 3.465505 4.024381 1.075798 2.132797 6 7 8 9 10 6 C 0.000000 7 H 4.058148 0.000000 8 H 3.219093 2.434346 0.000000 9 H 2.119262 4.046329 4.424148 0.000000 10 H 1.074182 4.199863 2.955713 3.053741 0.000000 11 H 1.075836 5.013972 4.066473 2.424694 1.806993 12 H 3.459029 1.804230 3.061686 2.914200 4.043890 13 H 2.452814 4.252390 2.439623 4.038792 2.541138 14 H 2.396403 3.753337 3.051725 2.927027 3.111794 15 H 2.705716 2.553063 2.901044 3.056270 2.560170 16 H 3.381236 2.624118 4.023424 2.442190 3.760430 11 12 13 14 15 11 H 0.000000 12 H 4.163570 0.000000 13 H 2.638993 3.764781 0.000000 14 H 2.546124 2.558980 1.800940 0.000000 15 H 3.757332 3.103724 4.136257 4.007893 0.000000 16 H 4.248804 2.534934 4.984166 4.161118 1.799705 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 1.169447 -1.034699 0.262586 2 6 0 1.395760 0.226496 -0.277296 3 6 0 0.765546 1.344455 0.250375 4 6 0 -0.759727 -1.341878 -0.263301 5 6 0 -1.394528 -0.230110 0.276489 6 6 0 -1.174100 1.036382 -0.249382 7 1 0 1.639813 -1.887227 -0.194890 8 1 0 1.782355 0.287489 -1.279479 9 1 0 -1.778490 -0.301326 1.279185 10 1 0 -1.047067 1.141673 -1.310816 11 1 0 -1.642807 1.879193 0.227488 12 1 0 1.013720 -1.134638 1.320651 13 1 0 0.924981 2.304630 -0.208119 14 1 0 0.608726 1.392077 1.311951 15 1 0 -0.592689 -1.377819 -1.323857 16 1 0 -0.922933 -2.307925 0.181062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906316 4.0223180 2.4669412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6428281561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619187295 A.U. after 14 cycles Convg = 0.4301D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585576 -0.001737571 0.002448979 2 6 0.000359819 0.000514288 -0.000198462 3 6 -0.001708528 -0.001381175 0.000654035 4 6 0.000997031 0.000982342 -0.000015548 5 6 -0.000605703 0.000940127 -0.000580067 6 6 -0.000257743 0.002298950 -0.000955890 7 1 -0.000316230 0.000380664 0.000014211 8 1 0.000037086 0.000311441 -0.000158943 9 1 0.000059016 0.000170527 -0.000141508 10 1 -0.000386195 -0.000694530 -0.000344493 11 1 0.000682386 -0.000990905 -0.000285201 12 1 -0.000262211 -0.000694228 -0.000975957 13 1 0.000027162 0.000032200 -0.000771769 14 1 -0.000088315 -0.000200332 0.000675692 15 1 0.000089262 -0.000038872 -0.000044212 16 1 -0.000212413 0.000107076 0.000679132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448979 RMS 0.000827460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002067100 RMS 0.000411193 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08083 0.00749 0.01091 0.01960 0.02082 Eigenvalues --- 0.02297 0.02373 0.02785 0.03082 0.03396 Eigenvalues --- 0.03694 0.04892 0.05623 0.06924 0.06994 Eigenvalues --- 0.08396 0.09105 0.09442 0.10403 0.11868 Eigenvalues --- 0.12060 0.12613 0.13588 0.15048 0.15266 Eigenvalues --- 0.15759 0.20975 0.31489 0.36030 0.36035 Eigenvalues --- 0.36051 0.36054 0.36059 0.36072 0.36079 Eigenvalues --- 0.36087 0.36371 0.36395 0.44943 0.46753 Eigenvalues --- 0.47787 0.503751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D9 D42 D12 D7 1 0.25368 0.22218 0.20608 0.19782 0.18891 D36 A16 D37 D22 D32 1 0.18495 0.18413 0.17218 0.17116 0.16802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03274 0.08803 -0.00003 -0.08083 2 R2 -0.66124 -0.01937 0.00016 0.00749 3 R3 0.00171 0.00263 0.00034 0.01091 4 R4 0.00141 0.00214 -0.00002 0.01960 5 R5 -0.03249 -0.10107 -0.00028 0.02082 6 R6 0.00000 -0.00002 0.00026 0.02297 7 R7 0.65658 -0.12160 0.00038 0.02373 8 R8 -0.00174 -0.00470 0.00014 0.02785 9 R9 -0.00146 -0.00109 0.00078 0.03082 10 R10 -0.03275 0.09527 -0.00163 0.03396 11 R11 -0.00146 0.00635 0.00039 0.03694 12 R12 -0.00174 0.00452 -0.00165 0.04892 13 R13 0.03237 -0.09332 -0.00156 0.05623 14 R14 0.00000 0.00023 -0.00030 0.06924 15 R15 0.00141 -0.00405 0.00055 0.06994 16 R16 0.00171 -0.00558 0.00118 0.08396 17 A1 0.07274 0.16200 0.00015 0.09105 18 A2 -0.00195 -0.11519 -0.00008 0.09442 19 A3 -0.01369 -0.04631 -0.00072 0.10403 20 A4 -0.01657 -0.05957 -0.00041 0.11868 21 A5 0.00803 0.08840 0.00014 0.12060 22 A6 -0.01561 0.02015 -0.00012 0.12613 23 A7 0.00002 -0.00714 0.00032 0.13588 24 A8 0.00829 -0.02348 0.00011 0.15048 25 A9 -0.00857 0.02397 -0.00070 0.15266 26 A10 -0.07411 -0.15942 -0.00003 0.15759 27 A11 0.00227 0.10227 0.00005 0.20975 28 A12 0.01465 0.01280 0.00008 0.31489 29 A13 0.01777 0.07268 -0.00005 0.36030 30 A14 -0.00929 -0.11181 -0.00011 0.36035 31 A15 0.01578 0.01474 0.00021 0.36051 32 A16 -0.07391 0.18413 -0.00001 0.36054 33 A17 -0.00884 0.06124 -0.00012 0.36059 34 A18 0.01774 -0.03476 0.00017 0.36072 35 A19 0.01399 -0.06208 -0.00018 0.36079 36 A20 0.00311 -0.08081 0.00000 0.36087 37 A21 0.01565 -0.00386 0.00002 0.36371 38 A22 0.00011 -0.02916 -0.00004 0.36395 39 A23 -0.00874 -0.00918 0.00034 0.44943 40 A24 0.00831 0.02362 0.00107 0.46753 41 A25 0.07307 -0.16189 0.00060 0.47787 42 A26 0.00916 -0.08566 -0.00097 0.50375 43 A27 -0.01629 -0.00891 0.000001000.00000 44 A28 -0.01522 0.01173 0.000001000.00000 45 A29 -0.00131 0.12821 0.000001000.00000 46 A30 -0.01581 0.02765 0.000001000.00000 47 D1 0.06059 0.12713 0.000001000.00000 48 D2 0.06311 0.14332 0.000001000.00000 49 D3 0.05268 0.12108 0.000001000.00000 50 D4 0.05520 0.13727 0.000001000.00000 51 D5 -0.01232 -0.14455 0.000001000.00000 52 D6 -0.00980 -0.12836 0.000001000.00000 53 D7 0.00044 0.18891 0.000001000.00000 54 D8 0.03962 0.08558 0.000001000.00000 55 D9 0.08755 0.22218 0.000001000.00000 56 D10 -0.08756 0.16454 0.000001000.00000 57 D11 -0.04838 0.06122 0.000001000.00000 58 D12 -0.00046 0.19782 0.000001000.00000 59 D13 -0.03938 0.03385 0.000001000.00000 60 D14 -0.00019 -0.06947 0.000001000.00000 61 D15 0.04773 0.06713 0.000001000.00000 62 D16 0.06263 0.15430 0.000001000.00000 63 D17 0.05537 0.13009 0.000001000.00000 64 D18 -0.00951 -0.11143 0.000001000.00000 65 D19 0.06344 0.12873 0.000001000.00000 66 D20 0.05618 0.10452 0.000001000.00000 67 D21 -0.00870 -0.13701 0.000001000.00000 68 D22 -0.00041 0.17116 0.000001000.00000 69 D23 0.03864 0.01575 0.000001000.00000 70 D24 0.08755 0.07658 0.000001000.00000 71 D25 -0.08762 0.12627 0.000001000.00000 72 D26 -0.04856 -0.02913 0.000001000.00000 73 D27 0.00035 0.03170 0.000001000.00000 74 D28 -0.03895 0.05123 0.000001000.00000 75 D29 0.00010 -0.10417 0.000001000.00000 76 D30 0.04901 -0.04334 0.000001000.00000 77 D31 -0.06280 0.12687 0.000001000.00000 78 D32 -0.06343 0.16802 0.000001000.00000 79 D33 0.00956 -0.12671 0.000001000.00000 80 D34 0.00893 -0.08555 0.000001000.00000 81 D35 -0.05568 0.14379 0.000001000.00000 82 D36 -0.05631 0.18495 0.000001000.00000 83 D37 -0.06035 0.17218 0.000001000.00000 84 D38 0.01226 -0.06140 0.000001000.00000 85 D39 -0.05191 0.25368 0.000001000.00000 86 D40 -0.06310 0.12458 0.000001000.00000 87 D41 0.00951 -0.10900 0.000001000.00000 88 D42 -0.05466 0.20608 0.000001000.00000 RFO step: Lambda0=1.167549882D-08 Lambda=-2.65743172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00932227 RMS(Int)= 0.00005228 Iteration 2 RMS(Cart)= 0.00003948 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 -0.00079 0.00000 -0.00239 -0.00238 2.62516 R2 5.98888 -0.00207 0.00000 -0.04845 -0.04846 5.94043 R3 2.03296 0.00005 0.00000 0.00032 0.00032 2.03327 R4 2.02980 -0.00017 0.00000 0.00015 0.00015 2.02995 R5 2.62219 0.00105 0.00000 0.00341 0.00343 2.62561 R6 2.03314 -0.00001 0.00000 -0.00019 -0.00019 2.03295 R7 5.91780 0.00130 0.00000 0.02926 0.02925 5.94705 R8 2.03317 -0.00003 0.00000 0.00025 0.00025 2.03342 R9 2.02985 0.00019 0.00000 0.00013 0.00013 2.02999 R10 2.62555 -0.00042 0.00000 -0.00045 -0.00044 2.62511 R11 2.03000 0.00010 0.00000 0.00015 0.00015 2.03015 R12 2.03296 0.00015 0.00000 0.00027 0.00027 2.03324 R13 2.62470 0.00080 0.00000 0.00065 0.00067 2.62537 R14 2.03345 -0.00005 0.00000 -0.00040 -0.00040 2.03305 R15 2.02991 -0.00007 0.00000 0.00006 0.00006 2.02997 R16 2.03303 0.00002 0.00000 0.00040 0.00040 2.03344 A1 1.00613 -0.00002 0.00000 0.00357 0.00359 1.00972 A2 2.07433 0.00032 0.00000 0.00337 0.00329 2.07763 A3 2.08343 -0.00051 0.00000 -0.01030 -0.01039 2.07304 A4 2.45357 0.00008 0.00000 0.00660 0.00657 2.46014 A5 1.68376 0.00021 0.00000 0.00586 0.00591 1.68967 A6 1.99166 -0.00013 0.00000 -0.00555 -0.00566 1.98599 A7 2.10507 -0.00008 0.00000 -0.00308 -0.00307 2.10200 A8 2.06189 -0.00024 0.00000 0.00131 0.00130 2.06319 A9 2.06206 0.00034 0.00000 0.00147 0.00147 2.06353 A10 1.00949 -0.00026 0.00000 -0.00229 -0.00227 1.00722 A11 2.08249 -0.00018 0.00000 -0.00751 -0.00746 2.07503 A12 2.06900 0.00049 0.00000 0.00446 0.00445 2.07345 A13 2.44624 0.00023 0.00000 0.00471 0.00468 2.45092 A14 1.70019 0.00008 0.00000 0.00064 0.00063 1.70082 A15 1.98584 -0.00020 0.00000 0.00079 0.00076 1.98660 A16 1.01501 -0.00043 0.00000 -0.00639 -0.00638 1.00862 A17 1.68596 0.00008 0.00000 0.00279 0.00280 1.68876 A18 2.45981 0.00021 0.00000 -0.00128 -0.00135 2.45846 A19 2.07303 0.00011 0.00000 0.00346 0.00346 2.07649 A20 2.08147 0.00002 0.00000 -0.00519 -0.00520 2.07627 A21 1.98378 -0.00006 0.00000 0.00335 0.00335 1.98713 A22 2.10603 -0.00017 0.00000 -0.00127 -0.00122 2.10481 A23 2.06246 -0.00007 0.00000 -0.00046 -0.00048 2.06198 A24 2.05984 0.00027 0.00000 0.00177 0.00176 2.06159 A25 1.00071 0.00023 0.00000 0.00704 0.00702 1.00773 A26 1.70746 -0.00007 0.00000 -0.00587 -0.00588 1.70158 A27 2.43800 0.00018 0.00000 0.01168 0.01166 2.44966 A28 2.07404 0.00019 0.00000 0.00256 0.00258 2.07662 A29 2.06846 0.00026 0.00000 0.00333 0.00323 2.07169 A30 1.99624 -0.00041 0.00000 -0.00897 -0.00893 1.98732 D1 0.75709 0.00023 0.00000 0.00174 0.00172 0.75881 D2 -2.03055 0.00011 0.00000 0.00237 0.00235 -2.02820 D3 3.09640 0.00021 0.00000 0.00900 0.00899 3.10538 D4 0.30875 0.00009 0.00000 0.00963 0.00962 0.31837 D5 -0.60887 -0.00044 0.00000 -0.01674 -0.01669 -0.62556 D6 2.88667 -0.00057 0.00000 -0.01611 -0.01606 2.87061 D7 3.12953 0.00023 0.00000 0.00347 0.00344 3.13297 D8 1.04653 0.00000 0.00000 -0.00206 -0.00206 1.04447 D9 -1.46168 0.00082 0.00000 0.01083 0.01087 -1.45081 D10 1.42949 -0.00023 0.00000 -0.00299 -0.00302 1.42648 D11 -0.65350 -0.00046 0.00000 -0.00852 -0.00852 -0.66203 D12 3.12147 0.00036 0.00000 0.00437 0.00440 3.12588 D13 -1.04482 -0.00053 0.00000 -0.01379 -0.01384 -1.05865 D14 -3.12782 -0.00076 0.00000 -0.01932 -0.01934 3.13603 D15 0.64716 0.00006 0.00000 -0.00644 -0.00641 0.64075 D16 -0.77085 0.00013 0.00000 0.00746 0.00748 -0.76337 D17 -3.09917 -0.00016 0.00000 -0.00027 -0.00027 -3.09944 D18 0.63061 -0.00030 0.00000 0.00356 0.00356 0.63417 D19 2.01676 0.00013 0.00000 0.00680 0.00682 2.02357 D20 -0.31156 -0.00015 0.00000 -0.00093 -0.00093 -0.31249 D21 -2.86496 -0.00029 0.00000 0.00289 0.00289 -2.86207 D22 3.13139 0.00016 0.00000 0.00566 0.00567 3.13706 D23 -1.05901 0.00034 0.00000 0.00942 0.00943 -1.04958 D24 1.41229 0.00072 0.00000 0.02101 0.02100 1.43329 D25 -1.43119 -0.00052 0.00000 -0.01124 -0.01125 -1.44244 D26 0.66160 -0.00034 0.00000 -0.00748 -0.00749 0.65411 D27 3.13290 0.00004 0.00000 0.00410 0.00408 3.13698 D28 1.05148 -0.00042 0.00000 0.00027 0.00027 1.05175 D29 -3.13891 -0.00025 0.00000 0.00403 0.00403 -3.13488 D30 -0.66762 0.00014 0.00000 0.01561 0.01561 -0.65201 D31 0.76265 -0.00006 0.00000 -0.00517 -0.00517 0.75748 D32 -2.02239 -0.00021 0.00000 -0.00568 -0.00569 -2.02808 D33 -0.62026 0.00020 0.00000 -0.00208 -0.00207 -0.62233 D34 2.87788 0.00005 0.00000 -0.00259 -0.00259 2.87530 D35 3.10845 0.00010 0.00000 -0.00616 -0.00612 3.10234 D36 0.32342 -0.00005 0.00000 -0.00666 -0.00664 0.31678 D37 -0.76422 -0.00011 0.00000 0.00100 0.00102 -0.76320 D38 0.63757 -0.00020 0.00000 -0.00421 -0.00419 0.63338 D39 -3.08620 -0.00027 0.00000 -0.01275 -0.01280 -3.09900 D40 2.02134 -0.00003 0.00000 0.00107 0.00109 2.02243 D41 -2.86005 -0.00012 0.00000 -0.00415 -0.00412 -2.86417 D42 -0.30065 -0.00019 0.00000 -0.01269 -0.01272 -0.31337 Item Value Threshold Converged? Maximum Force 0.002067 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.035999 0.001800 NO RMS Displacement 0.009324 0.001200 NO Predicted change in Energy=-1.337713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006363 2.234048 -4.060288 2 6 0 -1.777149 0.864025 -4.077782 3 6 0 -2.467270 0.023842 -3.212739 4 6 0 -1.234927 2.761965 -2.270460 5 6 0 -1.929178 1.925687 -1.405370 6 6 0 -1.709919 0.553890 -1.420018 7 1 0 -1.435284 2.867551 -4.716213 8 1 0 -0.857597 0.507688 -4.507638 9 1 0 -2.847228 2.287921 -0.977106 10 1 0 -0.715906 0.187546 -1.597964 11 1 0 -2.292890 -0.069603 -0.764822 12 1 0 -3.002866 2.589288 -3.874016 13 1 0 -2.242040 -1.028337 -3.219979 14 1 0 -3.492865 0.246467 -2.983509 15 1 0 -0.213735 2.530299 -2.510544 16 1 0 -1.451674 3.815817 -2.262252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389176 0.000000 3 C 2.411594 1.389415 0.000000 4 C 2.019231 2.676302 3.147043 0.000000 5 C 2.673880 2.879588 2.678273 1.389146 0.000000 6 C 3.143539 2.676642 2.017023 2.413393 1.389286 7 H 1.075962 2.130395 3.378182 2.456216 3.477459 8 H 2.121345 1.075791 2.121772 3.198297 3.575342 9 H 3.196242 3.575856 3.204447 2.120613 1.075844 10 H 3.452027 2.780892 2.387798 2.710953 2.128439 11 H 4.031004 3.480424 2.455899 3.376982 2.126915 12 H 1.074203 2.126132 2.702899 2.393077 2.772614 13 H 3.377102 2.129080 1.076039 4.035127 3.480940 14 H 2.705480 2.126616 1.074222 3.454628 2.784856 15 H 2.388093 2.770735 3.442939 1.074309 2.128311 16 H 2.458171 3.480684 4.039052 1.075942 2.129518 6 7 8 9 10 6 C 0.000000 7 H 4.036502 0.000000 8 H 3.203433 2.438479 0.000000 9 H 2.120497 4.038623 4.426343 0.000000 10 H 1.074214 4.174136 2.930661 3.056072 0.000000 11 H 1.076048 4.997584 4.049938 2.431105 1.801979 12 H 3.440445 1.801122 3.055604 2.916699 4.022309 13 H 2.454884 4.250590 2.436005 4.048987 2.537398 14 H 2.391215 3.755794 3.055461 2.934286 3.103983 15 H 2.708137 2.543796 2.914429 3.057035 2.563878 16 H 3.378789 2.630855 4.042079 2.435906 3.761247 11 12 13 14 15 11 H 0.000000 12 H 4.152211 0.000000 13 H 2.636200 3.754175 0.000000 14 H 2.542127 2.553803 1.801557 0.000000 15 H 3.758978 3.105123 4.157068 4.023963 0.000000 16 H 4.248108 2.551148 5.000774 4.174558 1.801859 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 0.956948 -1.218822 0.260548 2 6 0 1.412767 -0.021747 -0.277086 3 6 0 0.994382 1.192470 0.253106 4 6 0 -0.993873 -1.192382 -0.259927 5 6 0 -1.413072 0.019090 0.275175 6 6 0 -0.957903 1.220733 -0.253021 7 1 0 1.268785 -2.145434 -0.188722 8 1 0 1.806874 -0.031193 -1.278045 9 1 0 -1.807938 0.022294 1.275930 10 1 0 -0.804620 1.298327 -1.313407 11 1 0 -1.270857 2.140246 0.210051 12 1 0 0.800099 -1.282779 1.321311 13 1 0 1.331867 2.104648 -0.207215 14 1 0 0.847310 1.270579 1.314343 15 1 0 -0.833001 -1.265387 -1.319612 16 1 0 -1.334011 -2.107357 0.192595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921316 4.0364742 2.4722040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7979840323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619310662 A.U. after 14 cycles Convg = 0.4877D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398384 -0.000156872 -0.000756696 2 6 0.000282835 0.000485846 -0.000013027 3 6 -0.000227537 -0.000193060 0.000070554 4 6 0.000076759 -0.000259194 0.000175071 5 6 0.000012721 0.000472262 -0.000374647 6 6 -0.000072125 -0.000430274 0.000143510 7 1 0.000103849 0.000005391 0.000027393 8 1 0.000099188 0.000007715 0.000100337 9 1 -0.000000833 0.000064067 0.000005491 10 1 0.000050763 0.000111356 0.000079853 11 1 0.000228048 -0.000377863 -0.000083920 12 1 0.000017992 0.000171101 0.000133193 13 1 -0.000157898 -0.000043608 0.000071057 14 1 -0.000014659 0.000015995 0.000231169 15 1 -0.000014327 0.000081224 0.000341157 16 1 0.000013608 0.000045915 -0.000150496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756696 RMS 0.000222882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000617486 RMS 0.000149349 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07956 0.00822 0.01500 0.01955 0.01999 Eigenvalues --- 0.02307 0.02483 0.02584 0.03281 0.03318 Eigenvalues --- 0.03500 0.04903 0.05620 0.06922 0.07130 Eigenvalues --- 0.08284 0.09087 0.09398 0.10413 0.11872 Eigenvalues --- 0.12045 0.12608 0.13590 0.15048 0.15275 Eigenvalues --- 0.15824 0.20931 0.31387 0.36033 0.36037 Eigenvalues --- 0.36054 0.36055 0.36058 0.36072 0.36082 Eigenvalues --- 0.36088 0.36371 0.36395 0.44940 0.46515 Eigenvalues --- 0.47765 0.505671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D9 D42 D12 A16 1 0.25113 0.22053 0.20503 0.19038 0.19036 D7 D32 D37 D36 A1 1 0.18125 0.16698 0.16684 0.16549 0.16393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03274 0.09416 -0.00032 -0.07956 2 R2 -0.65872 -0.00863 0.00003 0.00822 3 R3 0.00172 0.00246 -0.00026 0.01500 4 R4 0.00143 0.00539 0.00016 0.01955 5 R5 -0.03249 -0.10863 0.00005 0.01999 6 R6 0.00000 0.00044 -0.00006 0.02307 7 R7 0.65909 -0.13388 -0.00014 0.02483 8 R8 -0.00172 -0.00429 -0.00012 0.02584 9 R9 -0.00143 -0.00331 -0.00021 0.03281 10 R10 -0.03265 0.09680 -0.00016 0.03318 11 R11 -0.00143 0.00418 0.00008 0.03500 12 R12 -0.00172 0.00340 -0.00002 0.04903 13 R13 0.03240 -0.09789 -0.00017 0.05620 14 R14 0.00000 0.00098 0.00011 0.06922 15 R15 0.00143 -0.00362 -0.00040 0.07130 16 R16 0.00172 -0.00552 0.00027 0.08284 17 A1 0.07336 0.16393 0.00017 0.09087 18 A2 -0.00293 -0.11478 -0.00033 0.09398 19 A3 -0.01428 -0.04500 0.00001 0.10413 20 A4 -0.01704 -0.06463 -0.00006 0.11872 21 A5 0.00892 0.08412 -0.00003 0.12045 22 A6 -0.01565 0.02033 -0.00003 0.12608 23 A7 -0.00009 -0.00915 0.00037 0.13590 24 A8 0.00856 -0.01479 0.00006 0.15048 25 A9 -0.00843 0.01760 0.00002 0.15275 26 A10 -0.07335 -0.15736 -0.00015 0.15824 27 A11 0.00238 0.10435 0.00040 0.20931 28 A12 0.01481 0.01059 -0.00017 0.31387 29 A13 0.01690 0.07085 -0.00005 0.36033 30 A14 -0.00915 -0.12161 -0.00014 0.36037 31 A15 0.01573 0.02208 0.00001 0.36054 32 A16 -0.07323 0.19036 0.00000 0.36055 33 A17 -0.00852 0.06266 0.00000 0.36058 34 A18 0.01676 -0.04831 0.00005 0.36072 35 A19 0.01423 -0.07749 -0.00004 0.36082 36 A20 0.00264 -0.07658 -0.00003 0.36088 37 A21 0.01561 0.00531 0.00003 0.36371 38 A22 0.00008 -0.03704 0.00005 0.36395 39 A23 -0.00862 -0.00425 0.00002 0.44940 40 A24 0.00855 0.02673 0.00082 0.46515 41 A25 0.07336 -0.16235 0.00029 0.47765 42 A26 0.00892 -0.09058 -0.00031 0.50567 43 A27 -0.01670 -0.01082 0.000001000.00000 44 A28 -0.01483 0.00797 0.000001000.00000 45 A29 -0.00234 0.13323 0.000001000.00000 46 A30 -0.01569 0.03138 0.000001000.00000 47 D1 0.06172 0.12402 0.000001000.00000 48 D2 0.06326 0.14038 0.000001000.00000 49 D3 0.05422 0.11195 0.000001000.00000 50 D4 0.05576 0.12831 0.000001000.00000 51 D5 -0.01073 -0.13501 0.000001000.00000 52 D6 -0.00919 -0.11865 0.000001000.00000 53 D7 0.00033 0.18125 0.000001000.00000 54 D8 0.03921 0.07887 0.000001000.00000 55 D9 0.08780 0.22053 0.000001000.00000 56 D10 -0.08776 0.15110 0.000001000.00000 57 D11 -0.04888 0.04872 0.000001000.00000 58 D12 -0.00029 0.19038 0.000001000.00000 59 D13 -0.03903 0.03546 0.000001000.00000 60 D14 -0.00015 -0.06692 0.000001000.00000 61 D15 0.04844 0.07474 0.000001000.00000 62 D16 0.06142 0.14948 0.000001000.00000 63 D17 0.05368 0.12593 0.000001000.00000 64 D18 -0.01099 -0.12881 0.000001000.00000 65 D19 0.06326 0.12668 0.000001000.00000 66 D20 0.05552 0.10313 0.000001000.00000 67 D21 -0.00915 -0.15161 0.000001000.00000 68 D22 -0.00045 0.16064 0.000001000.00000 69 D23 0.03903 -0.01748 0.000001000.00000 70 D24 0.08769 0.04450 0.000001000.00000 71 D25 -0.08793 0.11929 0.000001000.00000 72 D26 -0.04845 -0.05883 0.000001000.00000 73 D27 0.00021 0.00315 0.000001000.00000 74 D28 -0.03939 0.03606 0.000001000.00000 75 D29 0.00009 -0.14206 0.000001000.00000 76 D30 0.04876 -0.08008 0.000001000.00000 77 D31 -0.06136 0.12703 0.000001000.00000 78 D32 -0.06308 0.16698 0.000001000.00000 79 D33 0.01116 -0.14716 0.000001000.00000 80 D34 0.00943 -0.10721 0.000001000.00000 81 D35 -0.05384 0.12555 0.000001000.00000 82 D36 -0.05557 0.16549 0.000001000.00000 83 D37 -0.06156 0.16684 0.000001000.00000 84 D38 0.01093 -0.07166 0.000001000.00000 85 D39 -0.05369 0.25113 0.000001000.00000 86 D40 -0.06325 0.12075 0.000001000.00000 87 D41 0.00924 -0.11776 0.000001000.00000 88 D42 -0.05538 0.20503 0.000001000.00000 RFO step: Lambda0=1.312543120D-06 Lambda=-1.91250247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244796 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62516 -0.00006 0.00000 0.00006 0.00006 2.62522 R2 5.94043 0.00019 0.00000 0.00525 0.00525 5.94567 R3 2.03327 0.00004 0.00000 0.00000 0.00000 2.03328 R4 2.02995 0.00006 0.00000 0.00014 0.00014 2.03009 R5 2.62561 0.00062 0.00000 0.00033 0.00033 2.62594 R6 2.03295 0.00004 0.00000 0.00013 0.00013 2.03308 R7 5.94705 -0.00013 0.00000 0.00183 0.00183 5.94888 R8 2.03342 0.00001 0.00000 -0.00006 -0.00006 2.03336 R9 2.02999 0.00007 0.00000 0.00001 0.00001 2.03000 R10 2.62511 -0.00022 0.00000 -0.00020 -0.00020 2.62490 R11 2.03015 -0.00011 0.00000 -0.00034 -0.00034 2.02981 R12 2.03324 0.00004 0.00000 0.00004 0.00004 2.03327 R13 2.62537 0.00060 0.00000 0.00047 0.00047 2.62584 R14 2.03305 0.00002 0.00000 0.00011 0.00011 2.03316 R15 2.02997 0.00000 0.00000 -0.00009 -0.00009 2.02988 R16 2.03344 0.00004 0.00000 0.00000 0.00000 2.03343 A1 1.00972 -0.00034 0.00000 -0.00199 -0.00199 1.00773 A2 2.07763 0.00024 0.00000 0.00226 0.00225 2.07988 A3 2.07304 -0.00001 0.00000 0.00137 0.00136 2.07440 A4 2.46014 -0.00004 0.00000 -0.00279 -0.00279 2.45735 A5 1.68967 0.00011 0.00000 -0.00038 -0.00038 1.68929 A6 1.98599 -0.00007 0.00000 0.00032 0.00031 1.98630 A7 2.10200 -0.00012 0.00000 0.00028 0.00027 2.10227 A8 2.06319 0.00012 0.00000 0.00036 0.00036 2.06355 A9 2.06353 0.00002 0.00000 -0.00006 -0.00005 2.06348 A10 1.00722 0.00006 0.00000 -0.00107 -0.00107 1.00615 A11 2.07503 0.00002 0.00000 0.00205 0.00205 2.07708 A12 2.07345 0.00003 0.00000 0.00134 0.00133 2.07478 A13 2.45092 -0.00007 0.00000 -0.00123 -0.00123 2.44969 A14 1.70082 0.00004 0.00000 -0.00144 -0.00144 1.69937 A15 1.98660 -0.00004 0.00000 -0.00005 -0.00006 1.98653 A16 1.00862 -0.00028 0.00000 -0.00125 -0.00125 1.00737 A17 1.68876 0.00019 0.00000 0.00202 0.00202 1.69079 A18 2.45846 -0.00003 0.00000 -0.00206 -0.00206 2.45640 A19 2.07649 -0.00012 0.00000 -0.00196 -0.00196 2.07452 A20 2.07627 0.00022 0.00000 0.00094 0.00094 2.07721 A21 1.98713 -0.00009 0.00000 0.00068 0.00068 1.98781 A22 2.10481 -0.00011 0.00000 -0.00018 -0.00018 2.10462 A23 2.06198 0.00005 0.00000 0.00007 0.00007 2.06206 A24 2.06159 0.00008 0.00000 0.00075 0.00075 2.06235 A25 1.00773 0.00001 0.00000 -0.00121 -0.00120 1.00653 A26 1.70158 0.00006 0.00000 -0.00081 -0.00081 1.70076 A27 2.44966 -0.00001 0.00000 -0.00115 -0.00115 2.44851 A28 2.07662 -0.00006 0.00000 -0.00019 -0.00019 2.07642 A29 2.07169 0.00010 0.00000 0.00393 0.00393 2.07562 A30 1.98732 -0.00008 0.00000 -0.00097 -0.00098 1.98634 D1 0.75881 0.00010 0.00000 0.00385 0.00385 0.76266 D2 -2.02820 0.00002 0.00000 0.00203 0.00203 -2.02617 D3 3.10538 -0.00009 0.00000 -0.00055 -0.00056 3.10483 D4 0.31837 -0.00016 0.00000 -0.00237 -0.00238 0.31600 D5 -0.62556 0.00016 0.00000 0.00674 0.00674 -0.61882 D6 2.87061 0.00008 0.00000 0.00492 0.00492 2.87553 D7 3.13297 0.00000 0.00000 -0.00002 -0.00002 3.13295 D8 1.04447 0.00012 0.00000 -0.00057 -0.00057 1.04389 D9 -1.45081 0.00018 0.00000 0.00560 0.00559 -1.44522 D10 1.42648 -0.00002 0.00000 -0.00275 -0.00275 1.42373 D11 -0.66203 0.00010 0.00000 -0.00330 -0.00329 -0.66532 D12 3.12588 0.00016 0.00000 0.00287 0.00287 3.12875 D13 -1.05865 -0.00002 0.00000 0.00232 0.00231 -1.05634 D14 3.13603 0.00010 0.00000 0.00177 0.00177 3.13779 D15 0.64075 0.00016 0.00000 0.00794 0.00793 0.64868 D16 -0.76337 -0.00025 0.00000 -0.00436 -0.00436 -0.76773 D17 -3.09944 -0.00017 0.00000 -0.00202 -0.00202 -3.10145 D18 0.63417 -0.00018 0.00000 -0.00803 -0.00803 0.62614 D19 2.02357 -0.00015 0.00000 -0.00246 -0.00246 2.02111 D20 -0.31249 -0.00008 0.00000 -0.00011 -0.00011 -0.31261 D21 -2.86207 -0.00009 0.00000 -0.00612 -0.00613 -2.86820 D22 3.13706 0.00002 0.00000 -0.00007 -0.00007 3.13699 D23 -1.04958 -0.00018 0.00000 -0.00348 -0.00348 -1.05306 D24 1.43329 -0.00003 0.00000 -0.00115 -0.00115 1.43214 D25 -1.44244 0.00015 0.00000 0.00266 0.00266 -1.43978 D26 0.65411 -0.00005 0.00000 -0.00075 -0.00075 0.65336 D27 3.13698 0.00010 0.00000 0.00158 0.00158 3.13856 D28 1.05175 0.00002 0.00000 -0.00284 -0.00283 1.04892 D29 -3.13488 -0.00018 0.00000 -0.00625 -0.00625 -3.14113 D30 -0.65201 -0.00004 0.00000 -0.00392 -0.00392 -0.65593 D31 0.75748 0.00011 0.00000 0.00380 0.00380 0.76127 D32 -2.02808 0.00002 0.00000 0.00162 0.00162 -2.02646 D33 -0.62233 -0.00004 0.00000 0.00042 0.00042 -0.62191 D34 2.87530 -0.00013 0.00000 -0.00176 -0.00176 2.87354 D35 3.10234 -0.00005 0.00000 0.00082 0.00082 3.10315 D36 0.31678 -0.00014 0.00000 -0.00136 -0.00136 0.31542 D37 -0.76320 -0.00022 0.00000 -0.00374 -0.00374 -0.76694 D38 0.63338 -0.00008 0.00000 -0.00551 -0.00551 0.62787 D39 -3.09900 -0.00018 0.00000 -0.00081 -0.00081 -3.09981 D40 2.02243 -0.00013 0.00000 -0.00170 -0.00170 2.02074 D41 -2.86417 0.00001 0.00000 -0.00347 -0.00347 -2.86764 D42 -0.31337 -0.00010 0.00000 0.00123 0.00123 -0.31213 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.009551 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-8.910000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008317 2.233988 -4.062685 2 6 0 -1.776885 0.864271 -4.076992 3 6 0 -2.468973 0.024041 -3.213289 4 6 0 -1.233663 2.761726 -2.270385 5 6 0 -1.929838 1.925444 -1.407017 6 6 0 -1.708351 0.553733 -1.419570 7 1 0 -1.436483 2.869294 -4.716208 8 1 0 -0.855905 0.508165 -4.504144 9 1 0 -2.848986 2.287548 -0.980860 10 1 0 -0.714042 0.188880 -1.598635 11 1 0 -2.290186 -0.073383 -0.766828 12 1 0 -3.004494 2.589515 -3.874791 13 1 0 -2.244711 -1.028326 -3.217861 14 1 0 -3.493687 0.248255 -2.981653 15 1 0 -0.211655 2.529393 -2.505490 16 1 0 -1.450719 3.815549 -2.264293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389205 0.000000 3 C 2.411959 1.389588 0.000000 4 C 2.022607 2.675679 3.148012 0.000000 5 C 2.674684 2.877195 2.677428 1.389040 0.000000 6 C 3.146315 2.676383 2.019046 2.413390 1.389535 7 H 1.075964 2.131804 3.379388 2.456575 3.476348 8 H 2.121652 1.075859 2.121949 3.195453 3.571303 9 H 3.194877 3.572275 3.201814 2.120610 1.075900 10 H 3.453862 2.779935 2.390410 2.709389 2.128505 11 H 4.033124 3.478485 2.454919 3.378575 2.129555 12 H 1.074277 2.127058 2.702966 2.395750 2.772324 13 H 3.378210 2.130467 1.076007 4.035396 3.478945 14 H 2.705197 2.127594 1.074229 3.454150 2.781738 15 H 2.395854 2.773481 3.445758 1.074129 2.126864 16 H 2.458956 3.478837 4.038932 1.075962 2.130018 6 7 8 9 10 6 C 0.000000 7 H 4.037767 0.000000 8 H 3.200521 2.440691 0.000000 9 H 2.121233 4.035643 4.421776 0.000000 10 H 1.074166 4.174422 2.926439 3.056802 0.000000 11 H 1.076047 4.998576 4.045107 2.435582 1.801365 12 H 3.442747 1.801366 3.056883 2.913795 4.023692 13 H 2.454474 4.253201 2.438054 4.045286 2.538981 14 H 2.391829 3.756410 3.056702 2.928741 3.105268 15 H 2.706022 2.550100 2.914625 3.055896 2.559840 16 H 3.379257 2.628210 4.038505 2.436625 3.760123 11 12 13 14 15 11 H 0.000000 12 H 4.154599 0.000000 13 H 2.630883 3.754677 0.000000 14 H 2.541125 2.553136 1.801498 0.000000 15 H 3.757350 3.111037 4.159105 4.025178 0.000000 16 H 4.250989 2.551682 5.000284 4.172998 1.802125 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 0.965568 -1.214421 0.260602 2 6 0 1.411260 -0.014518 -0.279290 3 6 0 0.989061 1.197413 0.253557 4 6 0 -0.988765 -1.197215 -0.260192 5 6 0 -1.411422 0.011779 0.277511 6 6 0 -0.965301 1.216050 -0.253070 7 1 0 1.278475 -2.140285 -0.189469 8 1 0 1.801235 -0.021286 -1.281960 9 1 0 -1.802761 0.012364 1.279716 10 1 0 -0.813377 1.292810 -1.313663 11 1 0 -1.278867 2.136085 0.208546 12 1 0 0.808853 -1.279122 1.321415 13 1 0 1.319050 2.112690 -0.205972 14 1 0 0.840164 1.273813 1.314670 15 1 0 -0.833510 -1.266941 -1.320752 16 1 0 -1.321665 -2.114659 0.192765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887136 4.0355419 2.4723059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617570616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619316277 A.U. after 10 cycles Convg = 0.9969D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288786 -0.000377874 -0.000163698 2 6 -0.000273606 0.000413704 -0.000432301 3 6 0.000281357 0.000070028 0.000405573 4 6 -0.000404579 -0.000299117 0.000563631 5 6 0.000090680 0.000357909 0.000194830 6 6 -0.000321107 -0.000215512 -0.000294986 7 1 0.000068816 -0.000213225 -0.000112767 8 1 -0.000014742 0.000035760 0.000040080 9 1 0.000000839 -0.000039220 -0.000014654 10 1 0.000118961 0.000141899 0.000029134 11 1 0.000142821 -0.000001720 0.000101324 12 1 0.000079664 0.000036188 0.000092030 13 1 -0.000082990 -0.000003510 -0.000137960 14 1 -0.000019854 0.000039891 -0.000015348 15 1 0.000015234 0.000056258 -0.000212208 16 1 0.000029723 -0.000001459 -0.000042683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563631 RMS 0.000211400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000668400 RMS 0.000136708 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07905 0.00760 0.00980 0.01831 0.01987 Eigenvalues --- 0.02292 0.02416 0.02543 0.03146 0.03397 Eigenvalues --- 0.03552 0.04876 0.06256 0.06845 0.06985 Eigenvalues --- 0.07957 0.09031 0.09497 0.10439 0.11840 Eigenvalues --- 0.12058 0.12616 0.14572 0.15084 0.15295 Eigenvalues --- 0.15982 0.20672 0.31307 0.36033 0.36041 Eigenvalues --- 0.36053 0.36056 0.36058 0.36072 0.36084 Eigenvalues --- 0.36095 0.36372 0.36399 0.44945 0.46289 Eigenvalues --- 0.47795 0.509111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 A16 D42 D9 D37 1 0.26011 0.20517 0.20369 0.19699 0.18986 D7 D12 A1 D16 D10 1 0.18927 0.18145 0.18023 0.17633 0.17373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03275 0.08901 -0.00030 -0.07905 2 R2 -0.65868 -0.01335 0.00020 0.00760 3 R3 0.00172 0.00190 0.00001 0.00980 4 R4 0.00143 0.00424 0.00011 0.01831 5 R5 -0.03247 -0.11460 -0.00001 0.01987 6 R6 0.00000 -0.00059 0.00006 0.02292 7 R7 0.65889 -0.13980 0.00002 0.02416 8 R8 -0.00172 -0.00460 0.00004 0.02543 9 R9 -0.00143 -0.00318 -0.00007 0.03146 10 R10 -0.03265 0.09514 -0.00001 0.03397 11 R11 -0.00143 0.00641 0.00011 0.03552 12 R12 -0.00172 0.00290 -0.00005 0.04876 13 R13 0.03238 -0.10432 -0.00017 0.06256 14 R14 0.00000 0.00037 0.00026 0.06845 15 R15 0.00143 -0.00252 -0.00015 0.06985 16 R16 0.00172 -0.00615 0.00003 0.07957 17 A1 0.07329 0.18023 0.00006 0.09031 18 A2 -0.00261 -0.13242 -0.00002 0.09497 19 A3 -0.01411 -0.04719 0.00027 0.10439 20 A4 -0.01729 -0.05726 -0.00007 0.11840 21 A5 0.00891 0.07987 -0.00003 0.12058 22 A6 -0.01564 0.02719 -0.00003 0.12616 23 A7 -0.00013 -0.00655 -0.00049 0.14572 24 A8 0.00842 -0.01901 -0.00015 0.15084 25 A9 -0.00827 0.01563 0.00003 0.15295 26 A10 -0.07330 -0.14643 0.00031 0.15982 27 A11 0.00222 0.09566 0.00029 0.20672 28 A12 0.01458 0.00164 0.00000 0.31307 29 A13 0.01716 0.07999 0.00003 0.36033 30 A14 -0.00914 -0.12538 -0.00003 0.36041 31 A15 0.01572 0.02476 0.00001 0.36053 32 A16 -0.07322 0.20517 0.00004 0.36056 33 A17 -0.00886 0.04600 0.00003 0.36058 34 A18 0.01701 -0.04050 0.00000 0.36072 35 A19 0.01431 -0.06867 0.00001 0.36084 36 A20 0.00250 -0.07672 0.00007 0.36095 37 A21 0.01565 0.00149 -0.00003 0.36372 38 A22 0.00012 -0.03865 -0.00005 0.36399 39 A23 -0.00848 -0.00233 0.00006 0.44945 40 A24 0.00835 0.02311 -0.00011 0.46289 41 A25 0.07330 -0.15260 -0.00010 0.47795 42 A26 0.00901 -0.09437 -0.00089 0.50911 43 A27 -0.01705 -0.00696 0.000001000.00000 44 A28 -0.01469 0.00777 0.000001000.00000 45 A29 -0.00212 0.10805 0.000001000.00000 46 A30 -0.01571 0.04409 0.000001000.00000 47 D1 0.06197 0.10173 0.000001000.00000 48 D2 0.06352 0.12999 0.000001000.00000 49 D3 0.05428 0.10777 0.000001000.00000 50 D4 0.05583 0.13603 0.000001000.00000 51 D5 -0.01072 -0.16553 0.000001000.00000 52 D6 -0.00918 -0.13727 0.000001000.00000 53 D7 0.00034 0.18927 0.000001000.00000 54 D8 0.03932 0.08609 0.000001000.00000 55 D9 0.08779 0.19699 0.000001000.00000 56 D10 -0.08770 0.17373 0.000001000.00000 57 D11 -0.04872 0.07055 0.000001000.00000 58 D12 -0.00025 0.18145 0.000001000.00000 59 D13 -0.03913 0.03889 0.000001000.00000 60 D14 -0.00015 -0.06429 0.000001000.00000 61 D15 0.04832 0.04661 0.000001000.00000 62 D16 0.06177 0.17633 0.000001000.00000 63 D17 0.05387 0.13755 0.000001000.00000 64 D18 -0.01087 -0.09426 0.000001000.00000 65 D19 0.06352 0.14123 0.000001000.00000 66 D20 0.05563 0.10244 0.000001000.00000 67 D21 -0.00912 -0.12936 0.000001000.00000 68 D22 -0.00041 0.15801 0.000001000.00000 69 D23 0.03910 -0.00107 0.000001000.00000 70 D24 0.08766 0.02957 0.000001000.00000 71 D25 -0.08788 0.11100 0.000001000.00000 72 D26 -0.04837 -0.04808 0.000001000.00000 73 D27 0.00019 -0.01744 0.000001000.00000 74 D28 -0.03944 0.04289 0.000001000.00000 75 D29 0.00007 -0.11619 0.000001000.00000 76 D30 0.04863 -0.08555 0.000001000.00000 77 D31 -0.06173 0.10925 0.000001000.00000 78 D32 -0.06338 0.16063 0.000001000.00000 79 D33 0.01092 -0.14458 0.000001000.00000 80 D34 0.00927 -0.09320 0.000001000.00000 81 D35 -0.05396 0.11986 0.000001000.00000 82 D36 -0.05561 0.17124 0.000001000.00000 83 D37 -0.06177 0.18986 0.000001000.00000 84 D38 0.01086 -0.04745 0.000001000.00000 85 D39 -0.05387 0.26011 0.000001000.00000 86 D40 -0.06345 0.13344 0.000001000.00000 87 D41 0.00918 -0.10387 0.000001000.00000 88 D42 -0.05555 0.20369 0.000001000.00000 RFO step: Lambda0=1.139047885D-06 Lambda=-1.38087277D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332092 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 -0.00067 0.00000 -0.00142 -0.00142 2.62380 R2 5.94567 0.00022 0.00000 0.00146 0.00146 5.94713 R3 2.03328 -0.00002 0.00000 -0.00012 -0.00012 2.03316 R4 2.03009 -0.00005 0.00000 -0.00023 -0.00023 2.02986 R5 2.62594 0.00009 0.00000 -0.00055 -0.00055 2.62539 R6 2.03308 -0.00004 0.00000 -0.00015 -0.00015 2.03293 R7 5.94888 0.00004 0.00000 0.00554 0.00553 5.95441 R8 2.03336 -0.00001 0.00000 -0.00012 -0.00012 2.03323 R9 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R10 2.62490 -0.00043 0.00000 -0.00061 -0.00061 2.62430 R11 2.02981 0.00005 0.00000 0.00016 0.00016 2.02997 R12 2.03327 -0.00001 0.00000 -0.00004 -0.00004 2.03324 R13 2.62584 0.00002 0.00000 -0.00094 -0.00094 2.62490 R14 2.03316 -0.00002 0.00000 -0.00008 -0.00008 2.03308 R15 2.02988 0.00006 0.00000 0.00017 0.00017 2.03005 R16 2.03343 -0.00001 0.00000 -0.00011 -0.00011 2.03333 A1 1.00773 0.00004 0.00000 0.00109 0.00110 1.00883 A2 2.07988 -0.00002 0.00000 -0.00042 -0.00042 2.07946 A3 2.07440 -0.00004 0.00000 0.00218 0.00218 2.07658 A4 2.45735 0.00008 0.00000 -0.00060 -0.00061 2.45674 A5 1.68929 -0.00012 0.00000 -0.00162 -0.00162 1.68767 A6 1.98630 0.00005 0.00000 0.00011 0.00011 1.98641 A7 2.10227 0.00008 0.00000 0.00179 0.00180 2.10407 A8 2.06355 -0.00004 0.00000 -0.00134 -0.00134 2.06221 A9 2.06348 -0.00006 0.00000 -0.00120 -0.00121 2.06227 A10 1.00615 0.00035 0.00000 0.00244 0.00243 1.00858 A11 2.07708 -0.00024 0.00000 -0.00080 -0.00080 2.07628 A12 2.07478 0.00004 0.00000 0.00201 0.00202 2.07680 A13 2.44969 0.00006 0.00000 0.00131 0.00132 2.45101 A14 1.69937 -0.00014 0.00000 -0.00365 -0.00365 1.69572 A15 1.98653 0.00007 0.00000 0.00016 0.00016 1.98669 A16 1.00737 0.00006 0.00000 -0.00062 -0.00062 1.00675 A17 1.69079 -0.00008 0.00000 0.00044 0.00044 1.69123 A18 2.45640 0.00006 0.00000 -0.00183 -0.00184 2.45456 A19 2.07452 0.00006 0.00000 0.00189 0.00189 2.07641 A20 2.07721 -0.00001 0.00000 0.00004 0.00004 2.07725 A21 1.98781 -0.00003 0.00000 -0.00001 -0.00001 1.98780 A22 2.10462 0.00001 0.00000 -0.00055 -0.00055 2.10407 A23 2.06206 0.00003 0.00000 0.00040 0.00041 2.06246 A24 2.06235 -0.00006 0.00000 0.00019 0.00019 2.06254 A25 1.00653 0.00037 0.00000 0.00187 0.00187 1.00839 A26 1.70076 -0.00019 0.00000 -0.00339 -0.00338 1.69738 A27 2.44851 0.00011 0.00000 0.00308 0.00307 2.45158 A28 2.07642 0.00001 0.00000 -0.00062 -0.00062 2.07581 A29 2.07562 -0.00026 0.00000 0.00089 0.00088 2.07650 A30 1.98634 0.00009 0.00000 -0.00059 -0.00058 1.98576 D1 0.76266 -0.00018 0.00000 -0.00132 -0.00132 0.76134 D2 -2.02617 -0.00010 0.00000 0.00131 0.00131 -2.02487 D3 3.10483 -0.00007 0.00000 -0.00171 -0.00172 3.10311 D4 0.31600 0.00001 0.00000 0.00091 0.00091 0.31690 D5 -0.61882 -0.00007 0.00000 0.00178 0.00178 -0.61704 D6 2.87553 0.00000 0.00000 0.00440 0.00440 2.87993 D7 3.13295 0.00012 0.00000 0.00585 0.00584 3.13879 D8 1.04389 0.00006 0.00000 0.00477 0.00477 1.04866 D9 -1.44522 0.00007 0.00000 0.00795 0.00795 -1.43727 D10 1.42373 0.00014 0.00000 0.00500 0.00500 1.42873 D11 -0.66532 0.00008 0.00000 0.00392 0.00392 -0.66140 D12 3.12875 0.00009 0.00000 0.00710 0.00711 3.13585 D13 -1.05634 0.00014 0.00000 0.00929 0.00928 -1.04706 D14 3.13779 0.00008 0.00000 0.00821 0.00821 -3.13719 D15 0.64868 0.00009 0.00000 0.01139 0.01139 0.66007 D16 -0.76773 0.00010 0.00000 0.00301 0.00301 -0.76472 D17 -3.10145 -0.00012 0.00000 0.00076 0.00077 -3.10068 D18 0.62614 0.00010 0.00000 -0.00181 -0.00181 0.62433 D19 2.02111 0.00002 0.00000 0.00036 0.00036 2.02147 D20 -0.31261 -0.00019 0.00000 -0.00188 -0.00188 -0.31449 D21 -2.86820 0.00003 0.00000 -0.00446 -0.00446 -2.87266 D22 3.13699 0.00004 0.00000 -0.00100 -0.00100 3.13599 D23 -1.05306 0.00015 0.00000 0.00113 0.00113 -1.05193 D24 1.43214 0.00002 0.00000 -0.00121 -0.00121 1.43093 D25 -1.43978 0.00001 0.00000 -0.00017 -0.00017 -1.43995 D26 0.65336 0.00013 0.00000 0.00195 0.00195 0.65531 D27 3.13856 -0.00001 0.00000 -0.00039 -0.00039 3.13817 D28 1.04892 -0.00004 0.00000 -0.00529 -0.00529 1.04363 D29 -3.14113 0.00008 0.00000 -0.00317 -0.00316 3.13890 D30 -0.65593 -0.00006 0.00000 -0.00551 -0.00550 -0.66143 D31 0.76127 -0.00015 0.00000 0.00158 0.00159 0.76286 D32 -2.02646 -0.00008 0.00000 0.00140 0.00140 -2.02506 D33 -0.62191 -0.00003 0.00000 0.00282 0.00282 -0.61909 D34 2.87354 0.00004 0.00000 0.00264 0.00264 2.87618 D35 3.10315 -0.00007 0.00000 -0.00072 -0.00072 3.10243 D36 0.31542 0.00000 0.00000 -0.00090 -0.00090 0.31452 D37 -0.76694 0.00013 0.00000 -0.00050 -0.00051 -0.76745 D38 0.62787 0.00011 0.00000 -0.00340 -0.00340 0.62447 D39 -3.09981 -0.00015 0.00000 -0.00416 -0.00417 -3.10398 D40 2.02074 0.00007 0.00000 -0.00028 -0.00028 2.02046 D41 -2.86764 0.00006 0.00000 -0.00317 -0.00317 -2.87081 D42 -0.31213 -0.00020 0.00000 -0.00394 -0.00394 -0.31607 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.009987 0.001800 NO RMS Displacement 0.003322 0.001200 NO Predicted change in Energy=-6.342463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005903 2.232487 -4.065222 2 6 0 -1.779001 0.862772 -4.079364 3 6 0 -2.469982 0.023461 -3.214352 4 6 0 -1.234779 2.763067 -2.267116 5 6 0 -1.931463 1.925521 -1.405905 6 6 0 -1.707709 0.554692 -1.419424 7 1 0 -1.432580 2.865359 -4.719695 8 1 0 -0.858942 0.505026 -4.506925 9 1 0 -2.851879 2.285823 -0.981068 10 1 0 -0.712718 0.192237 -1.600094 11 1 0 -2.286579 -0.074399 -0.766040 12 1 0 -2.999209 2.593495 -3.873325 13 1 0 -2.246715 -1.029042 -3.220452 14 1 0 -3.493151 0.248713 -2.976864 15 1 0 -0.212614 2.532388 -2.503551 16 1 0 -1.453670 3.816493 -2.261306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388453 0.000000 3 C 2.412290 1.389296 0.000000 4 C 2.027149 2.681705 3.150941 0.000000 5 C 2.678009 2.880983 2.679237 1.388718 0.000000 6 C 3.147088 2.678671 2.021147 2.412295 1.389036 7 H 1.075900 2.130818 3.379148 2.462668 3.480428 8 H 2.120081 1.075779 2.120873 3.202617 3.575533 9 H 3.198519 3.574294 3.201825 2.120541 1.075858 10 H 3.451348 2.780891 2.392131 2.706776 2.127750 11 H 4.035480 3.480523 2.457122 3.377977 2.129604 12 H 1.074155 2.127619 2.705439 2.392044 2.770277 13 H 3.377750 2.129659 1.075941 4.038931 3.481581 14 H 2.707727 2.128588 1.074250 3.453399 2.778213 15 H 2.396798 2.779275 3.449009 1.074214 2.127805 16 H 2.463362 3.483625 4.040826 1.075943 2.129735 6 7 8 9 10 6 C 0.000000 7 H 4.038151 0.000000 8 H 3.202427 2.438340 0.000000 9 H 2.120872 4.040742 4.424331 0.000000 10 H 1.074254 4.170814 2.927266 3.056519 0.000000 11 H 1.075991 5.000288 4.045752 2.436483 1.801049 12 H 3.441849 1.801271 3.056779 2.912304 4.020157 13 H 2.458139 4.251694 2.436040 4.045912 2.543665 14 H 2.388943 3.759022 3.057097 2.923055 3.103142 15 H 2.705905 2.551564 2.922575 3.056872 2.557860 16 H 3.378261 2.636053 4.045037 2.436585 3.757851 11 12 13 14 15 11 H 0.000000 12 H 4.157009 0.000000 13 H 2.633833 3.757029 0.000000 14 H 2.539283 2.558442 1.801554 0.000000 15 H 3.757075 3.105660 4.163568 4.025061 0.000000 16 H 4.250717 2.546178 5.002809 4.171398 1.802173 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 0.958440 -1.221763 0.258654 2 6 0 1.414091 -0.024556 -0.276959 3 6 0 0.999029 1.190182 0.254343 4 6 0 -1.001207 -1.189700 -0.259118 5 6 0 -1.412555 0.023125 0.277896 6 6 0 -0.956656 1.222180 -0.254876 7 1 0 1.266152 -2.148569 -0.192903 8 1 0 1.805799 -0.033149 -1.278852 9 1 0 -1.802571 0.028458 1.280558 10 1 0 -0.802831 1.294476 -1.315598 11 1 0 -1.263891 2.146209 0.202872 12 1 0 0.794466 -1.288929 1.318092 13 1 0 1.337887 2.102504 -0.204452 14 1 0 0.843951 1.269032 1.314412 15 1 0 -0.845086 -1.263032 -1.319393 16 1 0 -1.340728 -2.103808 0.195620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908853 4.0256027 2.4684563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6847048591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619316572 A.U. after 11 cycles Convg = 0.2838D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296973 0.000141767 -0.000126102 2 6 0.000320322 0.000766481 0.000048128 3 6 -0.000085266 0.000006320 0.001310485 4 6 -0.000118690 -0.000308332 0.000507379 5 6 0.000232362 0.000781197 -0.000377449 6 6 0.000026584 -0.001143033 -0.000540248 7 1 0.000152449 -0.000088337 0.000031600 8 1 -0.000027507 -0.000077462 -0.000165178 9 1 0.000031732 0.000031550 0.000066473 10 1 0.000087981 0.000169212 0.000085137 11 1 0.000007245 -0.000010281 0.000026436 12 1 -0.000100937 -0.000177661 -0.000268161 13 1 -0.000085952 -0.000050891 -0.000000602 14 1 -0.000063372 -0.000003333 -0.000446862 15 1 -0.000067773 -0.000023424 0.000026098 16 1 -0.000012206 -0.000013771 -0.000177133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310485 RMS 0.000347478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000900755 RMS 0.000216901 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08426 -0.00085 0.01065 0.01578 0.01961 Eigenvalues --- 0.02225 0.02373 0.02756 0.02984 0.03400 Eigenvalues --- 0.03597 0.04865 0.06114 0.06620 0.06932 Eigenvalues --- 0.07785 0.08983 0.09444 0.10561 0.11830 Eigenvalues --- 0.12073 0.12630 0.14964 0.15201 0.15314 Eigenvalues --- 0.16286 0.20930 0.31323 0.36030 0.36042 Eigenvalues --- 0.36053 0.36056 0.36059 0.36073 0.36086 Eigenvalues --- 0.36100 0.36373 0.36400 0.44948 0.46547 Eigenvalues --- 0.47911 0.508091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 D37 R7 1 0.32657 0.26923 0.22605 0.19520 -0.18682 A1 D36 D5 A25 D6 1 0.18378 0.17991 -0.17643 -0.17504 -0.17429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03268 0.10247 -0.00083 -0.08426 2 R2 -0.65851 -0.00361 0.00002 -0.00085 3 R3 0.00172 0.00180 0.00003 0.01065 4 R4 0.00143 0.00538 0.00014 0.01578 5 R5 -0.03242 -0.12072 -0.00003 0.01961 6 R6 0.00000 0.00066 -0.00006 0.02225 7 R7 0.65899 -0.18682 -0.00007 0.02373 8 R8 -0.00172 -0.00469 0.00019 0.02756 9 R9 -0.00143 -0.00376 -0.00004 0.02984 10 R10 -0.03277 0.10065 -0.00006 0.03400 11 R11 -0.00143 0.00528 0.00015 0.03597 12 R12 -0.00172 0.00197 -0.00008 0.04865 13 R13 0.03256 -0.10501 -0.00001 0.06114 14 R14 0.00000 0.00116 -0.00038 0.06620 15 R15 0.00143 -0.00520 0.00019 0.06932 16 R16 0.00172 -0.00631 0.00001 0.07785 17 A1 0.07339 0.18378 0.00015 0.08983 18 A2 -0.00253 -0.14079 0.00012 0.09444 19 A3 -0.01404 -0.06297 -0.00014 0.10561 20 A4 -0.01722 -0.06079 0.00001 0.11830 21 A5 0.00859 0.07991 0.00006 0.12073 22 A6 -0.01561 0.04224 -0.00007 0.12630 23 A7 -0.00009 -0.01997 0.00026 0.14964 24 A8 0.00854 -0.00986 -0.00031 0.15201 25 A9 -0.00841 0.02735 0.00016 0.15314 26 A10 -0.07333 -0.17114 0.00035 0.16286 27 A11 0.00222 0.10968 0.00094 0.20930 28 A12 0.01449 -0.02225 0.00002 0.31323 29 A13 0.01705 0.05833 0.00004 0.36030 30 A14 -0.00881 -0.09424 0.00000 0.36042 31 A15 0.01571 0.02887 0.00001 0.36053 32 A16 -0.07345 0.22605 -0.00001 0.36056 33 A17 -0.00868 0.00992 -0.00004 0.36059 34 A18 0.01705 -0.02058 -0.00001 0.36073 35 A19 0.01419 -0.08076 0.00000 0.36086 36 A20 0.00252 -0.07186 -0.00007 0.36100 37 A21 0.01558 0.00841 0.00005 0.36373 38 A22 0.00010 -0.03035 0.00005 0.36400 39 A23 -0.00845 -0.00595 0.00007 0.44948 40 A24 0.00837 0.01840 0.00119 0.46547 41 A25 0.07357 -0.17504 0.00067 0.47911 42 A26 0.00892 -0.05457 -0.00018 0.50809 43 A27 -0.01715 -0.06278 0.000001000.00000 44 A28 -0.01452 0.01988 0.000001000.00000 45 A29 -0.00248 0.08213 0.000001000.00000 46 A30 -0.01565 0.07036 0.000001000.00000 47 D1 0.06184 0.10624 0.000001000.00000 48 D2 0.06338 0.10837 0.000001000.00000 49 D3 0.05430 0.11148 0.000001000.00000 50 D4 0.05584 0.11362 0.000001000.00000 51 D5 -0.01084 -0.17643 0.000001000.00000 52 D6 -0.00930 -0.17429 0.000001000.00000 53 D7 0.00035 0.12225 0.000001000.00000 54 D8 0.03934 0.02531 0.000001000.00000 55 D9 0.08796 0.08750 0.000001000.00000 56 D10 -0.08773 0.11500 0.000001000.00000 57 D11 -0.04874 0.01806 0.000001000.00000 58 D12 -0.00013 0.08026 0.000001000.00000 59 D13 -0.03912 -0.04863 0.000001000.00000 60 D14 -0.00013 -0.14557 0.000001000.00000 61 D15 0.04848 -0.08337 0.000001000.00000 62 D16 0.06148 0.14811 0.000001000.00000 63 D17 0.05379 0.14381 0.000001000.00000 64 D18 -0.01110 -0.08008 0.000001000.00000 65 D19 0.06331 0.13859 0.000001000.00000 66 D20 0.05562 0.13429 0.000001000.00000 67 D21 -0.00927 -0.08960 0.000001000.00000 68 D22 -0.00027 0.15225 0.000001000.00000 69 D23 0.03917 -0.00272 0.000001000.00000 70 D24 0.08774 0.00206 0.000001000.00000 71 D25 -0.08788 0.11032 0.000001000.00000 72 D26 -0.04843 -0.04465 0.000001000.00000 73 D27 0.00013 -0.03987 0.000001000.00000 74 D28 -0.03938 0.08013 0.000001000.00000 75 D29 0.00006 -0.07484 0.000001000.00000 76 D30 0.04863 -0.07006 0.000001000.00000 77 D31 -0.06169 0.09113 0.000001000.00000 78 D32 -0.06341 0.14366 0.000001000.00000 79 D33 0.01110 -0.13772 0.000001000.00000 80 D34 0.00937 -0.08520 0.000001000.00000 81 D35 -0.05393 0.12738 0.000001000.00000 82 D36 -0.05565 0.17991 0.000001000.00000 83 D37 -0.06180 0.19520 0.000001000.00000 84 D38 0.01080 -0.01210 0.000001000.00000 85 D39 -0.05412 0.32657 0.000001000.00000 86 D40 -0.06341 0.13786 0.000001000.00000 87 D41 0.00920 -0.06944 0.000001000.00000 88 D42 -0.05572 0.26923 0.000001000.00000 RFO step: Lambda0=8.127984156D-06 Lambda=-8.51468678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07045497 RMS(Int)= 0.00946619 Iteration 2 RMS(Cart)= 0.00873544 RMS(Int)= 0.00164417 Iteration 3 RMS(Cart)= 0.00008025 RMS(Int)= 0.00164240 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00164240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62380 -0.00018 0.00000 0.00519 0.00540 2.62919 R2 5.94713 -0.00012 0.00000 0.06399 0.06432 6.01146 R3 2.03316 0.00001 0.00000 -0.00069 -0.00069 2.03247 R4 2.02986 -0.00001 0.00000 -0.00248 -0.00248 2.02737 R5 2.62539 0.00084 0.00000 -0.00641 -0.00622 2.61917 R6 2.03293 0.00007 0.00000 0.00335 0.00335 2.03628 R7 5.95441 -0.00044 0.00000 0.09897 0.09829 6.05271 R8 2.03323 0.00003 0.00000 -0.00274 -0.00274 2.03050 R9 2.03004 -0.00004 0.00000 -0.00402 -0.00402 2.02602 R10 2.62430 -0.00037 0.00000 0.00039 0.00059 2.62488 R11 2.02997 -0.00007 0.00000 -0.00318 -0.00318 2.02679 R12 2.03324 -0.00001 0.00000 -0.00178 -0.00178 2.03146 R13 2.62490 0.00090 0.00000 -0.01051 -0.01030 2.61459 R14 2.03308 0.00001 0.00000 0.00092 0.00092 2.03400 R15 2.03005 0.00001 0.00000 -0.00029 -0.00029 2.02976 R16 2.03333 0.00002 0.00000 -0.00338 -0.00338 2.02995 A1 1.00883 -0.00063 0.00000 -0.04764 -0.04782 0.96100 A2 2.07946 0.00037 0.00000 0.00186 -0.00106 2.07839 A3 2.07658 -0.00016 0.00000 0.01840 0.01839 2.09496 A4 2.45674 0.00001 0.00000 -0.06381 -0.06343 2.39332 A5 1.68767 0.00024 0.00000 0.04649 0.04644 1.73411 A6 1.98641 -0.00009 0.00000 0.01361 0.01393 2.00034 A7 2.10407 -0.00010 0.00000 0.01367 0.01358 2.11765 A8 2.06221 0.00014 0.00000 -0.00025 -0.00039 2.06182 A9 2.06227 0.00000 0.00000 -0.00289 -0.00318 2.05910 A10 1.00858 0.00013 0.00000 -0.00892 -0.00850 1.00009 A11 2.07628 -0.00007 0.00000 0.06324 0.06301 2.13929 A12 2.07680 -0.00009 0.00000 -0.00075 -0.00278 2.07402 A13 2.45101 -0.00014 0.00000 -0.01741 -0.01891 2.43210 A14 1.69572 0.00018 0.00000 -0.04986 -0.05103 1.64470 A15 1.98669 0.00001 0.00000 0.00096 -0.00392 1.98277 A16 1.00675 -0.00048 0.00000 -0.04330 -0.04382 0.96293 A17 1.69123 0.00005 0.00000 0.02629 0.02630 1.71753 A18 2.45456 0.00008 0.00000 -0.06502 -0.06426 2.39031 A19 2.07641 -0.00018 0.00000 0.03870 0.03735 2.11377 A20 2.07725 0.00041 0.00000 0.00195 -0.00084 2.07641 A21 1.98780 -0.00008 0.00000 0.01488 0.01331 2.00111 A22 2.10407 -0.00018 0.00000 -0.00352 -0.00304 2.10102 A23 2.06246 0.00012 0.00000 0.00062 0.00060 2.06307 A24 2.06254 0.00006 0.00000 0.00906 0.00846 2.07100 A25 1.00839 0.00015 0.00000 0.00366 0.00393 1.01232 A26 1.69738 0.00003 0.00000 -0.10863 -0.11103 1.58635 A27 2.45158 -0.00010 0.00000 0.01678 0.01012 2.46170 A28 2.07581 -0.00010 0.00000 -0.00715 -0.01167 2.06413 A29 2.07650 -0.00007 0.00000 0.11236 0.10980 2.18630 A30 1.98576 0.00007 0.00000 -0.01607 -0.02453 1.96123 D1 0.76134 0.00005 0.00000 0.10176 0.10133 0.86267 D2 -2.02487 -0.00006 0.00000 0.06939 0.06883 -1.95603 D3 3.10311 -0.00017 0.00000 0.01710 0.01759 3.12070 D4 0.31690 -0.00027 0.00000 -0.01527 -0.01491 0.30199 D5 -0.61704 0.00002 0.00000 0.08473 0.08461 -0.53244 D6 2.87993 -0.00008 0.00000 0.05236 0.05211 2.93204 D7 3.13879 -0.00004 0.00000 0.06489 0.06670 -3.07769 D8 1.04866 0.00012 0.00000 0.00330 0.00516 1.05382 D9 -1.43727 0.00007 0.00000 0.24541 0.24560 -1.19167 D10 1.42873 0.00007 0.00000 0.08690 0.08669 1.51542 D11 -0.66140 0.00023 0.00000 0.02532 0.02514 -0.63626 D12 3.13585 0.00018 0.00000 0.26743 0.26558 -2.88175 D13 -1.04706 -0.00025 0.00000 0.06732 0.06798 -0.97908 D14 -3.13719 -0.00009 0.00000 0.00573 0.00643 -3.13075 D15 0.66007 -0.00014 0.00000 0.24784 0.24687 0.90694 D16 -0.76472 -0.00034 0.00000 -0.06176 -0.06201 -0.82673 D17 -3.10068 -0.00022 0.00000 -0.01791 -0.01730 -3.11798 D18 0.62433 0.00005 0.00000 -0.13524 -0.13630 0.48804 D19 2.02147 -0.00021 0.00000 -0.02887 -0.02901 1.99247 D20 -0.31449 -0.00009 0.00000 0.01499 0.01570 -0.29879 D21 -2.87266 0.00018 0.00000 -0.10234 -0.10330 -2.97596 D22 3.13599 0.00003 0.00000 0.05680 0.05812 -3.08908 D23 -1.05193 -0.00011 0.00000 0.09584 0.09631 -0.95562 D24 1.43093 -0.00006 0.00000 0.07235 0.07258 1.50351 D25 -1.43995 0.00013 0.00000 0.15847 0.15826 -1.28169 D26 0.65531 -0.00001 0.00000 0.19752 0.19646 0.85177 D27 3.13817 0.00004 0.00000 0.17403 0.17273 -2.97229 D28 1.04363 0.00029 0.00000 0.02312 0.02448 1.06811 D29 3.13890 0.00014 0.00000 0.06217 0.06268 -3.08161 D30 -0.66143 0.00019 0.00000 0.03868 0.03895 -0.62249 D31 0.76286 -0.00006 0.00000 0.09042 0.08882 0.85168 D32 -2.02506 -0.00010 0.00000 0.06916 0.06761 -1.95745 D33 -0.61909 0.00006 0.00000 0.11314 0.11342 -0.50567 D34 2.87618 0.00003 0.00000 0.09188 0.09222 2.96839 D35 3.10243 -0.00019 0.00000 0.00519 0.00474 3.10717 D36 0.31452 -0.00022 0.00000 -0.01607 -0.01647 0.29805 D37 -0.76745 -0.00020 0.00000 -0.05686 -0.05648 -0.82393 D38 0.62447 0.00001 0.00000 -0.19699 -0.19820 0.42627 D39 -3.10398 -0.00012 0.00000 -0.03905 -0.04017 3.13904 D40 2.02046 -0.00015 0.00000 -0.03727 -0.03675 1.98371 D41 -2.87081 0.00006 0.00000 -0.17741 -0.17847 -3.04928 D42 -0.31607 -0.00008 0.00000 -0.01946 -0.02043 -0.33651 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.251041 0.001800 NO RMS Displacement 0.074958 0.001200 NO Predicted change in Energy=-2.135234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998509 2.222713 -4.105415 2 6 0 -1.777092 0.850670 -4.040481 3 6 0 -2.534009 0.036870 -3.212341 4 6 0 -1.231777 2.787842 -2.214711 5 6 0 -1.946545 1.910470 -1.409275 6 6 0 -1.654448 0.558091 -1.416509 7 1 0 -1.376937 2.822845 -4.745936 8 1 0 -0.834463 0.470614 -4.398431 9 1 0 -2.902777 2.230048 -1.032436 10 1 0 -0.668183 0.252299 -1.712254 11 1 0 -2.153734 -0.187430 -0.825896 12 1 0 -2.983241 2.616008 -3.942293 13 1 0 -2.366240 -1.021300 -3.130704 14 1 0 -3.536393 0.332347 -2.972830 15 1 0 -0.213748 2.586854 -2.485899 16 1 0 -1.498798 3.829152 -2.215290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391309 0.000000 3 C 2.421209 1.386005 0.000000 4 C 2.117077 2.717248 3.202955 0.000000 5 C 2.714658 2.841678 2.665809 1.389029 0.000000 6 C 3.181126 2.643080 2.066474 2.405736 1.383583 7 H 1.075536 2.132431 3.384137 2.535626 3.505736 8 H 2.123843 1.077553 2.117404 3.208744 3.499281 9 H 3.203273 3.495452 3.114162 2.121591 1.076344 10 H 3.373354 2.647332 2.403743 2.645577 2.115546 11 H 4.072853 3.398980 2.426940 3.410433 2.187337 12 H 1.072840 2.140292 2.717828 2.466109 2.826429 13 H 3.407184 2.163114 1.074493 4.078678 3.425600 14 H 2.687251 2.122187 1.072122 3.451877 2.731811 15 H 2.437377 2.806262 3.523315 1.072530 2.149232 16 H 2.530401 3.504300 4.055512 1.075001 2.128727 6 7 8 9 10 6 C 0.000000 7 H 4.036237 0.000000 8 H 3.093847 2.438858 0.000000 9 H 2.121621 4.058286 4.324749 0.000000 10 H 1.074101 4.038968 2.700158 3.060564 0.000000 11 H 1.074203 5.003187 3.864777 2.539276 1.784896 12 H 3.518565 1.807992 3.070508 2.936445 3.989947 13 H 2.437127 4.285457 2.485816 3.906643 2.552930 14 H 2.452511 3.742958 3.058084 2.787089 3.134021 15 H 2.708337 2.552737 2.919168 3.077457 2.501036 16 H 3.370774 2.726109 4.060446 2.434633 3.706324 11 12 13 14 15 11 H 0.000000 12 H 4.273087 0.000000 13 H 2.460210 3.777482 0.000000 14 H 2.606000 2.541838 1.796258 0.000000 15 H 3.770386 3.129221 4.250620 4.044734 0.000000 16 H 4.300266 2.580277 5.011718 4.117439 1.807729 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 0.872997 -1.329882 0.226750 2 6 0 1.372889 -0.148039 -0.310928 3 6 0 1.133227 1.076399 0.292666 4 6 0 -1.179041 -1.077748 -0.228862 5 6 0 -1.378617 0.183880 0.316910 6 6 0 -0.836384 1.302670 -0.290210 7 1 0 1.064590 -2.257869 -0.282082 8 1 0 1.683883 -0.150796 -1.342623 9 1 0 -1.677496 0.250298 1.348790 10 1 0 -0.620455 1.256641 -1.341375 11 1 0 -0.942753 2.312078 0.061491 12 1 0 0.735687 -1.421650 1.286802 13 1 0 1.491468 2.003062 -0.116593 14 1 0 0.974297 1.108112 1.352468 15 1 0 -1.036117 -1.208938 -1.283700 16 1 0 -1.583526 -1.934620 0.278866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444601 3.9763189 2.4604036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9637007247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614954617 A.U. after 14 cycles Convg = 0.3085D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006100980 -0.009540807 0.003541318 2 6 -0.003811585 0.003393554 -0.010197999 3 6 0.005577366 0.004571046 0.009048436 4 6 -0.011681123 -0.003819291 -0.002409668 5 6 0.005951401 0.005027824 0.005681769 6 6 -0.001844927 -0.008391610 -0.014320390 7 1 -0.000083969 0.000275907 0.000908900 8 1 -0.001753302 0.000451307 -0.001389930 9 1 0.002083186 0.000631660 0.002650403 10 1 0.002129515 0.001448652 0.003891967 11 1 -0.003687933 0.007532930 0.005896564 12 1 -0.000619534 -0.000924144 0.000118912 13 1 0.002307953 0.000027922 -0.006110511 14 1 -0.001752801 0.000346019 -0.000214692 15 1 0.000590624 -0.001178506 0.003592110 16 1 0.000494152 0.000147536 -0.000687191 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320390 RMS 0.004874983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011761080 RMS 0.002743071 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08586 0.00853 0.01130 0.01826 0.01956 Eigenvalues --- 0.02254 0.02403 0.02935 0.03020 0.03365 Eigenvalues --- 0.03707 0.04822 0.06192 0.06471 0.07193 Eigenvalues --- 0.07690 0.08875 0.09482 0.10963 0.11909 Eigenvalues --- 0.12231 0.12759 0.14764 0.15150 0.15434 Eigenvalues --- 0.16366 0.20738 0.30993 0.36030 0.36045 Eigenvalues --- 0.36054 0.36056 0.36059 0.36073 0.36086 Eigenvalues --- 0.36103 0.36374 0.36404 0.44840 0.46611 Eigenvalues --- 0.47887 0.513781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 D37 D36 1 0.34731 0.28811 0.21938 0.19207 0.18002 A1 R7 D5 D6 A25 1 0.17862 -0.17706 -0.17692 -0.17336 -0.17054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03270 0.09956 -0.00099 -0.08586 2 R2 -0.65453 -0.00243 -0.00558 0.00853 3 R3 0.00173 0.00170 -0.00115 0.01130 4 R4 0.00145 0.00526 0.00491 0.01826 5 R5 -0.03300 -0.12066 0.00037 0.01956 6 R6 0.00000 0.00056 -0.00168 0.02254 7 R7 0.65773 -0.17706 -0.00147 0.02403 8 R8 -0.00170 -0.00468 -0.00196 0.02935 9 R9 -0.00140 -0.00369 -0.00451 0.03020 10 R10 -0.03234 0.09830 0.00151 0.03365 11 R11 -0.00140 0.00518 -0.00205 0.03707 12 R12 -0.00170 0.00198 0.00047 0.04822 13 R13 0.03327 -0.10532 -0.00488 0.06192 14 R14 0.00000 0.00108 0.00028 0.06471 15 R15 0.00145 -0.00528 0.00072 0.07193 16 R16 0.00174 -0.00621 0.00177 0.07690 17 A1 0.07375 0.17862 0.00027 0.08875 18 A2 0.00040 -0.13365 -0.00121 0.09482 19 A3 -0.01298 -0.05577 0.00251 0.10963 20 A4 -0.02001 -0.06292 0.00181 0.11909 21 A5 0.01055 0.07860 -0.00131 0.12231 22 A6 -0.01493 0.04854 -0.00124 0.12759 23 A7 0.00136 -0.02219 -0.00574 0.14764 24 A8 0.00518 -0.00964 0.00145 0.15150 25 A9 -0.00641 0.02926 -0.00243 0.15434 26 A10 -0.07407 -0.16669 -0.01016 0.16366 27 A11 -0.00171 0.09841 -0.00106 0.20738 28 A12 0.01078 -0.03272 -0.00078 0.30993 29 A13 0.02322 0.05976 0.00013 0.36030 30 A14 -0.00832 -0.09144 0.00112 0.36045 31 A15 0.01601 0.02312 0.00043 0.36054 32 A16 -0.07177 0.21938 0.00021 0.36056 33 A17 -0.00986 0.00800 0.00068 0.36059 34 A18 0.02041 -0.02458 0.00013 0.36073 35 A19 0.01134 -0.06977 -0.00013 0.36086 36 A20 -0.00163 -0.06051 0.00119 0.36103 37 A21 0.01509 0.01722 -0.00053 0.36374 38 A22 -0.00112 -0.03515 -0.00147 0.36404 39 A23 -0.00528 -0.00463 -0.00170 0.44840 40 A24 0.00663 0.02237 -0.00518 0.46611 41 A25 0.07341 -0.17054 -0.00250 0.47887 42 A26 0.00771 -0.05326 -0.01840 0.51378 43 A27 -0.02634 -0.06048 0.000001000.00000 44 A28 -0.00733 -0.00158 0.000001000.00000 45 A29 0.00116 0.07498 0.000001000.00000 46 A30 -0.01661 0.04936 0.000001000.00000 47 D1 0.06893 0.10639 0.000001000.00000 48 D2 0.06963 0.10995 0.000001000.00000 49 D3 0.05495 0.11498 0.000001000.00000 50 D4 0.05565 0.11854 0.000001000.00000 51 D5 -0.00896 -0.17692 0.000001000.00000 52 D6 -0.00825 -0.17336 0.000001000.00000 53 D7 -0.00214 0.12228 0.000001000.00000 54 D8 0.04140 0.01821 0.000001000.00000 55 D9 0.08696 0.07128 0.000001000.00000 56 D10 -0.08810 0.11821 0.000001000.00000 57 D11 -0.04457 0.01415 0.000001000.00000 58 D12 0.00100 0.06721 0.000001000.00000 59 D13 -0.04171 -0.04150 0.000001000.00000 60 D14 0.00182 -0.14557 0.000001000.00000 61 D15 0.04739 -0.09251 0.000001000.00000 62 D16 0.06474 0.14756 0.000001000.00000 63 D17 0.05708 0.15115 0.000001000.00000 64 D18 -0.01020 -0.07675 0.000001000.00000 65 D19 0.06610 0.13709 0.000001000.00000 66 D20 0.05844 0.14068 0.000001000.00000 67 D21 -0.00885 -0.08722 0.000001000.00000 68 D22 0.00151 0.14329 0.000001000.00000 69 D23 0.04180 -0.00744 0.000001000.00000 70 D24 0.08712 0.00620 0.000001000.00000 71 D25 -0.08728 0.10232 0.000001000.00000 72 D26 -0.04700 -0.04841 0.000001000.00000 73 D27 -0.00167 -0.03477 0.000001000.00000 74 D28 -0.04067 0.06675 0.000001000.00000 75 D29 -0.00039 -0.08398 0.000001000.00000 76 D30 0.04494 -0.07034 0.000001000.00000 77 D31 -0.06856 0.09717 0.000001000.00000 78 D32 -0.07061 0.15101 0.000001000.00000 79 D33 0.01035 -0.14170 0.000001000.00000 80 D34 0.00829 -0.08785 0.000001000.00000 81 D35 -0.05331 0.12618 0.000001000.00000 82 D36 -0.05536 0.18002 0.000001000.00000 83 D37 -0.06575 0.19207 0.000001000.00000 84 D38 0.00808 -0.01373 0.000001000.00000 85 D39 -0.06109 0.34731 0.000001000.00000 86 D40 -0.06593 0.13286 0.000001000.00000 87 D41 0.00790 -0.07293 0.000001000.00000 88 D42 -0.06127 0.28811 0.000001000.00000 RFO step: Lambda0=1.131033941D-05 Lambda=-6.29754811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04610769 RMS(Int)= 0.00177612 Iteration 2 RMS(Cart)= 0.00186767 RMS(Int)= 0.00081026 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00081025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 -0.01176 0.00000 -0.00854 -0.00874 2.62046 R2 6.01146 0.00263 0.00000 -0.04513 -0.04484 5.96661 R3 2.03247 -0.00044 0.00000 0.00042 0.00042 2.03289 R4 2.02737 0.00025 0.00000 0.00208 0.00208 2.02946 R5 2.61917 -0.00360 0.00000 0.00232 0.00215 2.62132 R6 2.03628 -0.00123 0.00000 -0.00306 -0.00306 2.03322 R7 6.05271 0.00132 0.00000 -0.06768 -0.06764 5.98507 R8 2.03050 -0.00013 0.00000 0.00190 0.00190 2.03240 R9 2.02602 0.00169 0.00000 0.00412 0.00412 2.03013 R10 2.62488 -0.00800 0.00000 -0.00315 -0.00332 2.62156 R11 2.02679 -0.00013 0.00000 0.00192 0.00192 2.02871 R12 2.03146 0.00002 0.00000 0.00151 0.00151 2.03297 R13 2.61459 -0.00160 0.00000 0.00655 0.00635 2.62095 R14 2.03400 -0.00074 0.00000 -0.00125 -0.00125 2.03274 R15 2.02976 0.00047 0.00000 0.00093 0.00093 2.03068 R16 2.02995 -0.00027 0.00000 0.00204 0.00204 2.03199 A1 0.96100 0.00565 0.00000 0.03771 0.03733 0.99833 A2 2.07839 -0.00290 0.00000 -0.00148 -0.00264 2.07576 A3 2.09496 -0.00005 0.00000 -0.00918 -0.00914 2.08583 A4 2.39332 0.00084 0.00000 0.03893 0.03913 2.43245 A5 1.73411 -0.00348 0.00000 -0.02999 -0.02990 1.70421 A6 2.00034 0.00167 0.00000 -0.00931 -0.00925 1.99109 A7 2.11765 0.00030 0.00000 -0.00976 -0.01025 2.10740 A8 2.06182 -0.00089 0.00000 -0.00111 -0.00104 2.06078 A9 2.05910 0.00009 0.00000 0.00260 0.00261 2.06171 A10 1.00009 0.00561 0.00000 0.01400 0.01461 1.01469 A11 2.13929 -0.00446 0.00000 -0.04501 -0.04521 2.09408 A12 2.07402 0.00079 0.00000 0.00463 0.00368 2.07770 A13 2.43210 0.00167 0.00000 0.02535 0.02502 2.45712 A14 1.64470 -0.00302 0.00000 0.02231 0.02161 1.66631 A15 1.98277 0.00179 0.00000 0.00543 0.00307 1.98584 A16 0.96293 0.00490 0.00000 0.03346 0.03298 0.99592 A17 1.71753 -0.00266 0.00000 -0.01100 -0.01073 1.70680 A18 2.39031 0.00079 0.00000 0.03876 0.03909 2.42940 A19 2.11377 -0.00118 0.00000 -0.02767 -0.02863 2.08513 A20 2.07641 -0.00199 0.00000 -0.00072 -0.00191 2.07450 A21 2.00111 0.00154 0.00000 -0.00662 -0.00783 1.99328 A22 2.10102 0.00166 0.00000 0.00268 0.00237 2.10340 A23 2.06307 -0.00118 0.00000 -0.00270 -0.00255 2.06052 A24 2.07100 -0.00077 0.00000 -0.00530 -0.00535 2.06565 A25 1.01232 0.00479 0.00000 0.00405 0.00469 1.01701 A26 1.58635 -0.00105 0.00000 0.06326 0.06176 1.64811 A27 2.46170 0.00118 0.00000 0.01280 0.01054 2.47224 A28 2.06413 0.00108 0.00000 0.00898 0.00674 2.07087 A29 2.18630 -0.00529 0.00000 -0.07254 -0.07284 2.11346 A30 1.96123 0.00202 0.00000 0.02060 0.01596 1.97719 D1 0.86267 -0.00375 0.00000 -0.07174 -0.07187 0.79081 D2 -1.95603 -0.00202 0.00000 -0.04326 -0.04346 -1.99949 D3 3.12070 -0.00059 0.00000 -0.01773 -0.01761 3.10310 D4 0.30199 0.00114 0.00000 0.01074 0.01080 0.31280 D5 -0.53244 -0.00290 0.00000 -0.06367 -0.06360 -0.59604 D6 2.93204 -0.00117 0.00000 -0.03519 -0.03519 2.89685 D7 -3.07769 0.00061 0.00000 -0.02962 -0.02862 -3.10631 D8 1.05382 0.00036 0.00000 0.00744 0.00828 1.06210 D9 -1.19167 -0.00295 0.00000 -0.14527 -0.14550 -1.33717 D10 1.51542 0.00002 0.00000 -0.04269 -0.04248 1.47293 D11 -0.63626 -0.00022 0.00000 -0.00562 -0.00558 -0.64184 D12 -2.88175 -0.00354 0.00000 -0.15833 -0.15936 -3.04111 D13 -0.97908 0.00180 0.00000 -0.02780 -0.02735 -1.00643 D14 -3.13075 0.00155 0.00000 0.00927 0.00956 -3.12120 D15 0.90694 -0.00176 0.00000 -0.14344 -0.14423 0.76271 D16 -0.82673 0.00428 0.00000 0.05829 0.05800 -0.76873 D17 -3.11798 -0.00068 0.00000 0.01009 0.01066 -3.10732 D18 0.48804 0.00355 0.00000 0.09607 0.09560 0.58363 D19 1.99247 0.00237 0.00000 0.02920 0.02892 2.02139 D20 -0.29879 -0.00259 0.00000 -0.01900 -0.01842 -0.31720 D21 -2.97596 0.00164 0.00000 0.06698 0.06652 -2.90943 D22 -3.08908 0.00120 0.00000 -0.02441 -0.02402 -3.11309 D23 -0.95562 0.00038 0.00000 -0.05971 -0.05963 -1.01525 D24 1.50351 -0.00010 0.00000 -0.03439 -0.03423 1.46928 D25 -1.28169 -0.00064 0.00000 -0.09060 -0.09081 -1.37249 D26 0.85177 -0.00146 0.00000 -0.12591 -0.12642 0.72535 D27 -2.97229 -0.00194 0.00000 -0.10058 -0.10102 -3.07330 D28 1.06811 -0.00017 0.00000 -0.00991 -0.00945 1.05866 D29 -3.08161 -0.00099 0.00000 -0.04522 -0.04506 -3.12668 D30 -0.62249 -0.00147 0.00000 -0.01989 -0.01966 -0.64214 D31 0.85168 -0.00251 0.00000 -0.05974 -0.06067 0.79101 D32 -1.95745 -0.00138 0.00000 -0.04091 -0.04163 -1.99908 D33 -0.50567 -0.00344 0.00000 -0.09291 -0.09259 -0.59826 D34 2.96839 -0.00231 0.00000 -0.07409 -0.07355 2.89484 D35 3.10717 0.00006 0.00000 -0.00695 -0.00745 3.09972 D36 0.29805 0.00120 0.00000 0.01187 0.01158 0.30963 D37 -0.82393 0.00351 0.00000 0.05157 0.05174 -0.77218 D38 0.42627 0.00483 0.00000 0.13642 0.13577 0.56204 D39 3.13904 -0.00084 0.00000 0.01996 0.02039 -3.12375 D40 1.98371 0.00229 0.00000 0.03316 0.03318 2.01689 D41 -3.04928 0.00362 0.00000 0.11801 0.11721 -2.93207 D42 -0.33651 -0.00205 0.00000 0.00155 0.00183 -0.33467 Item Value Threshold Converged? Maximum Force 0.011761 0.000450 NO RMS Force 0.002743 0.000300 NO Maximum Displacement 0.156642 0.001800 NO RMS Displacement 0.045992 0.001200 NO Predicted change in Energy=-3.866287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991657 2.223426 -4.082489 2 6 0 -1.780756 0.852899 -4.073938 3 6 0 -2.495935 0.030708 -3.215635 4 6 0 -1.246345 2.775164 -2.247439 5 6 0 -1.937024 1.920446 -1.400718 6 6 0 -1.685537 0.556607 -1.418441 7 1 0 -1.395692 2.837628 -4.734283 8 1 0 -0.857328 0.480139 -4.481323 9 1 0 -2.868729 2.262756 -0.986183 10 1 0 -0.690984 0.218963 -1.645611 11 1 0 -2.226901 -0.116250 -0.777801 12 1 0 -2.977179 2.608140 -3.897845 13 1 0 -2.300175 -1.026656 -3.196795 14 1 0 -3.509947 0.287951 -2.971242 15 1 0 -0.222665 2.563205 -2.491681 16 1 0 -1.490039 3.822969 -2.239279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386686 0.000000 3 C 2.411171 1.387142 0.000000 4 C 2.056043 2.704958 3.167163 0.000000 5 C 2.699385 2.882739 2.679070 1.387271 0.000000 6 C 3.157396 2.673672 2.040398 2.408760 1.386945 7 H 1.075757 2.126847 3.375741 2.492107 3.499560 8 H 2.117740 1.075933 2.118723 3.226253 3.567962 9 H 3.218371 3.564494 3.176708 2.117891 1.075681 10 H 3.412916 2.736102 2.399639 2.684174 2.123119 11 H 4.055907 3.464508 2.457033 3.388452 2.149462 12 H 1.073941 2.131504 2.709274 2.397399 2.791145 13 H 3.382702 2.138201 1.075498 4.057792 3.470329 14 H 2.699285 2.127254 1.074301 3.440061 2.757838 15 H 2.403217 2.802915 3.479283 1.073546 2.131283 16 H 2.491501 3.503114 4.043061 1.075801 2.126634 6 7 8 9 10 6 C 0.000000 7 H 4.035080 0.000000 8 H 3.173803 2.431374 0.000000 9 H 2.120786 4.067993 4.409020 0.000000 10 H 1.074591 4.110221 2.852568 3.058514 0.000000 11 H 1.075282 5.007000 3.993430 2.472860 1.795690 12 H 3.467646 1.803716 3.059837 2.934081 4.000927 13 H 2.459074 4.256130 2.449949 4.003785 2.558757 14 H 2.410775 3.752231 3.058377 2.872538 3.115864 15 H 2.705231 2.545695 2.949684 3.059158 2.535868 16 H 3.373590 2.684184 4.074505 2.430082 3.738955 11 12 13 14 15 11 H 0.000000 12 H 4.209501 0.000000 13 H 2.585680 3.763183 0.000000 14 H 2.573085 2.554548 1.800726 0.000000 15 H 3.759498 3.093002 4.207177 4.026535 0.000000 16 H 4.265715 2.537368 5.009193 4.136683 1.804702 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 0.942447 -1.250483 0.238832 2 6 0 1.411883 -0.054432 -0.282695 3 6 0 1.036483 1.158571 0.275752 4 6 0 -1.055086 -1.163065 -0.240264 5 6 0 -1.411438 0.069997 0.286131 6 6 0 -0.926430 1.242008 -0.274915 7 1 0 1.223447 -2.172463 -0.238919 8 1 0 1.786466 -0.054198 -1.291317 9 1 0 -1.780046 0.101528 1.296192 10 1 0 -0.740634 1.268365 -1.332995 11 1 0 -1.183548 2.202032 0.135541 12 1 0 0.776824 -1.337655 1.296339 13 1 0 1.382521 2.079922 -0.157912 14 1 0 0.867627 1.214983 1.335198 15 1 0 -0.904610 -1.261962 -1.298601 16 1 0 -1.415206 -2.056121 0.239434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890876 3.9882167 2.4583566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3546127693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618875999 A.U. after 14 cycles Convg = 0.3222D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113569 0.000497021 0.000824314 2 6 0.000205138 0.001134496 -0.000966105 3 6 0.000549832 0.000215830 0.004812329 4 6 -0.000932081 -0.000969066 -0.000654319 5 6 0.000192260 0.000990576 0.000316527 6 6 0.000523315 -0.004249216 -0.005005820 7 1 0.000066057 0.000532312 0.000663512 8 1 -0.000427275 -0.000261570 -0.000730467 9 1 0.000348117 0.000027244 0.001138644 10 1 0.000351986 0.000602816 0.001226303 11 1 -0.001513466 0.002585762 0.001432639 12 1 -0.000402444 -0.000938636 -0.001098781 13 1 0.000585383 0.000040481 -0.001516369 14 1 0.000004551 -0.000042847 -0.000608729 15 1 0.000333393 -0.000088805 0.001096131 16 1 0.000228804 -0.000076396 -0.000929809 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005820 RMS 0.001420920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001366042 RMS 0.000497784 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09246 0.00792 0.01104 0.01619 0.01964 Eigenvalues --- 0.02229 0.02392 0.02825 0.02888 0.03461 Eigenvalues --- 0.03688 0.04876 0.06012 0.06244 0.07114 Eigenvalues --- 0.07785 0.08891 0.09373 0.10737 0.11822 Eigenvalues --- 0.12100 0.12689 0.15040 0.15273 0.15321 Eigenvalues --- 0.16398 0.20275 0.31011 0.36030 0.36047 Eigenvalues --- 0.36054 0.36056 0.36060 0.36075 0.36085 Eigenvalues --- 0.36104 0.36374 0.36405 0.44936 0.46093 Eigenvalues --- 0.47811 0.518051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 A25 D36 1 0.35662 0.32325 0.22921 -0.19539 0.19268 A1 A10 D35 D37 D20 1 0.18664 -0.18534 0.16373 0.16288 0.15950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03233 0.10513 -0.00161 -0.09246 2 R2 -0.65722 0.07790 -0.00253 0.00792 3 R3 0.00173 0.00010 -0.00039 0.01104 4 R4 0.00144 0.00417 0.00190 0.01619 5 R5 -0.03289 -0.12970 -0.00002 0.01964 6 R6 0.00000 0.00124 -0.00035 0.02229 7 R7 0.65866 -0.12938 -0.00009 0.02392 8 R8 -0.00172 -0.00616 -0.00015 0.02825 9 R9 -0.00142 -0.00422 -0.00086 0.02888 10 R10 -0.03233 0.10158 0.00017 0.03461 11 R11 -0.00142 0.00463 -0.00039 0.03688 12 R12 -0.00172 0.00087 -0.00035 0.04876 13 R13 0.03321 -0.11352 -0.00050 0.06012 14 R14 0.00000 0.00166 -0.00050 0.06244 15 R15 0.00144 -0.00723 0.00051 0.07114 16 R16 0.00173 -0.00722 0.00047 0.07785 17 A1 0.07393 0.18664 -0.00025 0.08891 18 A2 -0.00140 -0.13221 -0.00017 0.09373 19 A3 -0.01396 -0.05461 -0.00014 0.10737 20 A4 -0.01779 -0.08073 0.00002 0.11822 21 A5 0.00866 0.05966 0.00000 0.12100 22 A6 -0.01542 0.05747 0.00021 0.12689 23 A7 0.00077 -0.00904 0.00016 0.15040 24 A8 0.00764 -0.01456 -0.00023 0.15273 25 A9 -0.00836 0.02656 -0.00018 0.15321 26 A10 -0.07393 -0.18534 -0.00027 0.16398 27 A11 0.00187 0.11414 -0.00213 0.20275 28 A12 0.01308 -0.02540 -0.00013 0.31011 29 A13 0.01876 0.03043 -0.00009 0.36030 30 A14 -0.00801 -0.08149 0.00020 0.36047 31 A15 0.01565 0.03537 -0.00002 0.36054 32 A16 -0.07351 0.22921 0.00003 0.36056 33 A17 -0.00909 -0.01866 -0.00013 0.36060 34 A18 0.01782 -0.01412 -0.00018 0.36075 35 A19 0.01398 -0.07681 -0.00004 0.36085 36 A20 0.00112 -0.06566 -0.00009 0.36104 37 A21 0.01552 0.01911 -0.00009 0.36374 38 A22 -0.00061 -0.01501 0.00012 0.36405 39 A23 -0.00752 -0.00846 0.00058 0.44936 40 A24 0.00827 0.01343 0.00120 0.46093 41 A25 0.07386 -0.19539 0.00012 0.47811 42 A26 0.00808 -0.02625 -0.00012 0.51805 43 A27 -0.01999 -0.10683 0.000001000.00000 44 A28 -0.01193 0.02082 0.000001000.00000 45 A29 -0.00258 0.07129 0.000001000.00000 46 A30 -0.01567 0.08276 0.000001000.00000 47 D1 0.06331 0.12872 0.000001000.00000 48 D2 0.06480 0.11401 0.000001000.00000 49 D3 0.05425 0.11018 0.000001000.00000 50 D4 0.05574 0.09546 0.000001000.00000 51 D5 -0.01067 -0.12487 0.000001000.00000 52 D6 -0.00918 -0.13959 0.000001000.00000 53 D7 -0.00122 0.10458 0.000001000.00000 54 D8 0.03962 0.00627 0.000001000.00000 55 D9 0.08809 0.03521 0.000001000.00000 56 D10 -0.08829 0.07462 0.000001000.00000 57 D11 -0.04746 -0.02368 0.000001000.00000 58 D12 0.00101 0.00525 0.000001000.00000 59 D13 -0.04026 -0.04267 0.000001000.00000 60 D14 0.00058 -0.14097 0.000001000.00000 61 D15 0.04905 -0.11204 0.000001000.00000 62 D16 0.06199 0.11673 0.000001000.00000 63 D17 0.05507 0.15282 0.000001000.00000 64 D18 -0.01121 -0.10688 0.000001000.00000 65 D19 0.06363 0.12340 0.000001000.00000 66 D20 0.05672 0.15950 0.000001000.00000 67 D21 -0.00957 -0.10021 0.000001000.00000 68 D22 0.00113 0.13382 0.000001000.00000 69 D23 0.04024 0.00314 0.000001000.00000 70 D24 0.08791 -0.01586 0.000001000.00000 71 D25 -0.08773 0.09714 0.000001000.00000 72 D26 -0.04862 -0.03354 0.000001000.00000 73 D27 -0.00095 -0.05254 0.000001000.00000 74 D28 -0.03932 0.06162 0.000001000.00000 75 D29 -0.00021 -0.06906 0.000001000.00000 76 D30 0.04747 -0.08806 0.000001000.00000 77 D31 -0.06299 0.12040 0.000001000.00000 78 D32 -0.06507 0.14935 0.000001000.00000 79 D33 0.01118 -0.07139 0.000001000.00000 80 D34 0.00910 -0.04244 0.000001000.00000 81 D35 -0.05344 0.16373 0.000001000.00000 82 D36 -0.05552 0.19268 0.000001000.00000 83 D37 -0.06267 0.16288 0.000001000.00000 84 D38 0.01013 -0.02812 0.000001000.00000 85 D39 -0.05685 0.35662 0.000001000.00000 86 D40 -0.06370 0.12951 0.000001000.00000 87 D41 0.00910 -0.06149 0.000001000.00000 88 D42 -0.05788 0.32325 0.000001000.00000 RFO step: Lambda0=2.818754683D-05 Lambda=-1.02378096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03167630 RMS(Int)= 0.00079413 Iteration 2 RMS(Cart)= 0.00078569 RMS(Int)= 0.00026983 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00026983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00016 0.00000 0.00929 0.00945 2.62990 R2 5.96661 -0.00050 0.00000 -0.02345 -0.02347 5.94314 R3 2.03289 -0.00006 0.00000 0.00061 0.00061 2.03350 R4 2.02946 -0.00016 0.00000 0.00028 0.00028 2.02974 R5 2.62132 0.00132 0.00000 0.00476 0.00490 2.62622 R6 2.03322 0.00000 0.00000 -0.00014 -0.00014 2.03308 R7 5.98507 -0.00109 0.00000 -0.04475 -0.04500 5.94007 R8 2.03240 0.00004 0.00000 0.00112 0.00112 2.03352 R9 2.03013 -0.00015 0.00000 -0.00068 -0.00068 2.02945 R10 2.62156 -0.00020 0.00000 0.00820 0.00835 2.62991 R11 2.02871 0.00009 0.00000 0.00201 0.00201 2.03072 R12 2.03297 -0.00013 0.00000 0.00021 0.00021 2.03318 R13 2.62095 0.00063 0.00000 0.00271 0.00287 2.62382 R14 2.03274 0.00015 0.00000 0.00093 0.00093 2.03368 R15 2.03068 -0.00012 0.00000 -0.00116 -0.00116 2.02952 R16 2.03199 0.00000 0.00000 0.00153 0.00153 2.03352 A1 0.99833 -0.00084 0.00000 0.00853 0.00883 1.00716 A2 2.07576 0.00057 0.00000 -0.00053 -0.00092 2.07484 A3 2.08583 -0.00040 0.00000 -0.01591 -0.01614 2.06969 A4 2.43245 0.00032 0.00000 0.02541 0.02539 2.45784 A5 1.70421 0.00011 0.00000 -0.00545 -0.00559 1.69862 A6 1.99109 -0.00011 0.00000 -0.00463 -0.00496 1.98613 A7 2.10740 -0.00014 0.00000 -0.00487 -0.00469 2.10271 A8 2.06078 0.00030 0.00000 0.00349 0.00342 2.06420 A9 2.06171 -0.00018 0.00000 0.00091 0.00080 2.06251 A10 1.01469 0.00061 0.00000 -0.00752 -0.00770 1.00699 A11 2.09408 -0.00047 0.00000 -0.01525 -0.01529 2.07879 A12 2.07770 -0.00027 0.00000 -0.00507 -0.00517 2.07253 A13 2.45712 -0.00003 0.00000 -0.00118 -0.00151 2.45562 A14 1.66631 -0.00001 0.00000 0.02836 0.02827 1.69458 A15 1.98584 0.00028 0.00000 0.00067 0.00007 1.98591 A16 0.99592 -0.00073 0.00000 0.01045 0.01066 1.00658 A17 1.70680 0.00005 0.00000 -0.01000 -0.01017 1.69663 A18 2.42940 0.00032 0.00000 0.02594 0.02603 2.45543 A19 2.08513 -0.00033 0.00000 -0.00817 -0.00829 2.07684 A20 2.07450 0.00058 0.00000 0.00016 -0.00020 2.07430 A21 1.99328 -0.00016 0.00000 -0.00741 -0.00748 1.98580 A22 2.10340 -0.00039 0.00000 -0.00198 -0.00165 2.10175 A23 2.06052 0.00052 0.00000 0.00526 0.00520 2.06571 A24 2.06565 -0.00018 0.00000 -0.00393 -0.00415 2.06150 A25 1.01701 0.00068 0.00000 -0.01071 -0.01095 1.00606 A26 1.64811 0.00033 0.00000 0.05329 0.05315 1.70126 A27 2.47224 -0.00040 0.00000 -0.01928 -0.02070 2.45154 A28 2.07087 -0.00007 0.00000 0.00054 0.00014 2.07101 A29 2.11346 -0.00109 0.00000 -0.03935 -0.04028 2.07318 A30 1.97719 0.00059 0.00000 0.01243 0.01170 1.98889 D1 0.79081 -0.00069 0.00000 -0.03091 -0.03099 0.75981 D2 -1.99949 -0.00061 0.00000 -0.02965 -0.02972 -2.02921 D3 3.10310 -0.00065 0.00000 0.00115 0.00109 3.10419 D4 0.31280 -0.00057 0.00000 0.00241 0.00236 0.31516 D5 -0.59604 -0.00057 0.00000 -0.04145 -0.04144 -0.63747 D6 2.89685 -0.00049 0.00000 -0.04018 -0.04016 2.85668 D7 -3.10631 -0.00014 0.00000 -0.03623 -0.03619 3.14068 D8 1.06210 0.00037 0.00000 -0.00391 -0.00374 1.05836 D9 -1.33717 -0.00099 0.00000 -0.10657 -0.10630 -1.44347 D10 1.47293 0.00001 0.00000 -0.03211 -0.03225 1.44068 D11 -0.64184 0.00051 0.00000 0.00021 0.00019 -0.64165 D12 -3.04111 -0.00085 0.00000 -0.10245 -0.10236 3.13971 D13 -1.00643 -0.00051 0.00000 -0.05373 -0.05384 -1.06027 D14 -3.12120 -0.00001 0.00000 -0.02141 -0.02140 3.14059 D15 0.76271 -0.00137 0.00000 -0.12408 -0.12395 0.63876 D16 -0.76873 -0.00017 0.00000 0.00624 0.00629 -0.76243 D17 -3.10732 -0.00040 0.00000 0.00449 0.00454 -3.10278 D18 0.58363 0.00046 0.00000 0.04373 0.04351 0.62715 D19 2.02139 -0.00016 0.00000 0.00548 0.00554 2.02693 D20 -0.31720 -0.00039 0.00000 0.00373 0.00379 -0.31342 D21 -2.90943 0.00047 0.00000 0.04296 0.04276 -2.86668 D22 -3.11309 -0.00035 0.00000 -0.03317 -0.03294 3.13715 D23 -1.01525 -0.00063 0.00000 -0.03865 -0.03853 -1.05377 D24 1.46928 -0.00032 0.00000 -0.03172 -0.03172 1.43756 D25 -1.37249 -0.00041 0.00000 -0.06618 -0.06615 -1.43865 D26 0.72535 -0.00069 0.00000 -0.07166 -0.07174 0.65362 D27 -3.07330 -0.00039 0.00000 -0.06473 -0.06493 -3.13824 D28 1.05866 0.00014 0.00000 -0.01010 -0.00984 1.04882 D29 -3.12668 -0.00014 0.00000 -0.01558 -0.01543 3.14108 D30 -0.64214 0.00016 0.00000 -0.00865 -0.00863 -0.65077 D31 0.79101 -0.00066 0.00000 -0.02883 -0.02895 0.76206 D32 -1.99908 -0.00048 0.00000 -0.02603 -0.02624 -2.02532 D33 -0.59826 -0.00049 0.00000 -0.02852 -0.02857 -0.62682 D34 2.89484 -0.00031 0.00000 -0.02572 -0.02586 2.86898 D35 3.09972 -0.00060 0.00000 0.00390 0.00394 3.10366 D36 0.30963 -0.00043 0.00000 0.00671 0.00664 0.31627 D37 -0.77218 -0.00003 0.00000 0.00826 0.00828 -0.76390 D38 0.56204 0.00096 0.00000 0.07346 0.07323 0.63526 D39 -3.12375 -0.00001 0.00000 0.02317 0.02258 -3.10117 D40 2.01689 -0.00007 0.00000 0.00726 0.00742 2.02432 D41 -2.93207 0.00092 0.00000 0.07246 0.07237 -2.85970 D42 -0.33467 -0.00005 0.00000 0.02217 0.02172 -0.31295 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.113338 0.001800 NO RMS Displacement 0.031857 0.001200 NO Predicted change in Energy=-5.439238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004818 2.237580 -4.059934 2 6 0 -1.778099 0.864585 -4.076429 3 6 0 -2.469237 0.025609 -3.210508 4 6 0 -1.235225 2.760087 -2.272167 5 6 0 -1.931880 1.921987 -1.406685 6 6 0 -1.706723 0.551982 -1.421607 7 1 0 -1.430449 2.867108 -4.717007 8 1 0 -0.860613 0.504777 -4.507970 9 1 0 -2.852085 2.280072 -0.978724 10 1 0 -0.708503 0.195892 -1.595346 11 1 0 -2.286877 -0.075624 -0.767766 12 1 0 -3.003605 2.591440 -3.884218 13 1 0 -2.250677 -1.028034 -3.216842 14 1 0 -3.492044 0.254378 -2.976256 15 1 0 -0.211099 2.532962 -2.505341 16 1 0 -1.454960 3.813292 -2.263900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391685 0.000000 3 C 2.414544 1.389738 0.000000 4 C 2.015292 2.672640 3.143349 0.000000 5 C 2.672948 2.875635 2.671849 1.391689 0.000000 6 C 3.144976 2.674116 2.014612 2.412777 1.388464 7 H 1.076081 2.131032 3.379753 2.454956 3.478924 8 H 2.124275 1.075858 2.121481 3.197745 3.574082 9 H 3.195861 3.571110 3.195314 2.125476 1.076175 10 H 3.452987 2.783336 2.395397 2.703816 2.124064 11 H 4.033465 3.477081 2.451630 3.377936 2.127131 12 H 1.074090 2.126226 2.706090 2.398817 2.781175 13 H 3.381639 2.131719 1.076091 4.034033 3.475762 14 H 2.705418 2.126109 1.073939 3.444932 2.771026 15 H 2.391953 2.776201 3.447211 1.074611 2.131061 16 H 2.451724 3.476284 4.033778 1.075914 2.130564 6 7 8 9 10 6 C 0.000000 7 H 4.036805 0.000000 8 H 3.200589 2.439060 0.000000 9 H 2.119975 4.042329 4.424162 0.000000 10 H 1.073978 4.171494 2.932905 3.052699 0.000000 11 H 1.076092 4.998964 4.044777 2.431720 1.802740 12 H 3.450470 1.801208 3.055428 2.926057 4.030518 13 H 2.452592 4.253869 2.439017 4.039112 2.550597 14 H 2.385974 3.755895 3.055041 2.916010 3.107802 15 H 2.708442 2.547535 2.923342 3.060935 2.556834 16 H 3.377719 2.629372 4.041703 2.440164 3.753631 11 12 13 14 15 11 H 0.000000 12 H 4.164037 0.000000 13 H 2.627997 3.756712 0.000000 14 H 2.537470 2.554374 1.800959 0.000000 15 H 3.759354 3.114934 4.164950 4.022227 0.000000 16 H 4.249019 2.552774 4.997969 4.162094 1.801312 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 0.996926 -1.188690 0.258705 2 6 0 1.410872 0.026886 -0.277775 3 6 0 0.950472 1.225403 0.254165 4 6 0 -0.950414 -1.224903 -0.258938 5 6 0 -1.409938 -0.026254 0.278536 6 6 0 -0.998197 1.187399 -0.255644 7 1 0 1.341843 -2.101421 -0.195062 8 1 0 1.806781 0.033958 -1.278114 9 1 0 -1.801579 -0.032398 1.280900 10 1 0 -0.856706 1.261233 -1.317697 11 1 0 -1.339903 2.098417 0.203985 12 1 0 0.854348 -1.259696 1.320919 13 1 0 1.256245 2.151583 -0.200441 14 1 0 0.795091 1.293982 1.314588 15 1 0 -0.796736 -1.294897 -1.320198 16 1 0 -1.257710 -2.149802 0.196827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868707 4.0456124 2.4754769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8235480107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619283659 A.U. after 13 cycles Convg = 0.1703D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600237 -0.002200048 -0.000315280 2 6 -0.000252506 0.000259811 -0.000256806 3 6 0.000141727 0.000425021 -0.001025215 4 6 -0.001908677 -0.000419170 0.000523123 5 6 0.000890760 0.001372782 -0.000357646 6 6 0.000159625 0.000394975 0.001329599 7 1 0.000009800 0.000042637 0.000053875 8 1 0.000162373 0.000223283 0.000225652 9 1 0.000262540 0.000337208 -0.000477231 10 1 -0.000090888 -0.000708357 -0.000589965 11 1 0.000284964 -0.000326358 -0.000074442 12 1 0.000109932 0.000581693 0.000784267 13 1 0.000112410 0.000112301 -0.000186474 14 1 -0.000289772 -0.000064591 0.000151067 15 1 -0.000338082 -0.000217966 0.000144600 16 1 0.000145559 0.000186777 0.000070877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200048 RMS 0.000622002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001760826 RMS 0.000431731 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11300 0.00375 0.01168 0.01254 0.02085 Eigenvalues --- 0.02227 0.02533 0.02826 0.02973 0.03440 Eigenvalues --- 0.03779 0.04962 0.05702 0.06298 0.07033 Eigenvalues --- 0.07913 0.09012 0.09641 0.10667 0.11834 Eigenvalues --- 0.12053 0.12640 0.15116 0.15317 0.15573 Eigenvalues --- 0.16693 0.20936 0.31198 0.36031 0.36052 Eigenvalues --- 0.36054 0.36057 0.36064 0.36073 0.36086 Eigenvalues --- 0.36107 0.36375 0.36410 0.45035 0.46111 Eigenvalues --- 0.47842 0.518111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 A1 A25 1 0.33455 0.29886 0.22581 0.20459 -0.19439 A10 D36 D6 D20 D17 1 -0.19123 0.18809 -0.16756 0.16743 0.16597 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7548 Tangent TS vect // Eig F Eigenval 1 R1 0.03248 0.00929 -0.00013 0.05702 2 R2 -0.65904 -0.41298 0.00010 0.00375 3 R3 0.00172 -0.00103 -0.00002 0.01168 4 R4 0.00143 0.00569 0.00028 0.01254 5 R5 -0.03243 0.01924 -0.00013 0.02085 6 R6 0.00000 0.00139 -0.00014 0.02227 7 R7 0.65881 0.48647 -0.00037 0.02533 8 R8 -0.00172 0.00177 0.00017 0.02826 9 R9 -0.00143 -0.00561 -0.00008 0.02973 10 R10 -0.03266 0.01871 -0.00014 0.03440 11 R11 -0.00143 -0.00479 -0.00032 0.03779 12 R12 -0.00172 -0.00164 0.00077 0.04962 13 R13 0.03248 -0.01474 0.00082 -0.11300 14 R14 0.00000 -0.00282 -0.00042 0.06298 15 R15 0.00143 -0.00043 -0.00029 0.07033 16 R16 0.00172 0.00267 0.00040 0.07913 17 A1 0.07296 0.06821 0.00026 0.09012 18 A2 -0.00270 0.06394 -0.00027 0.09641 19 A3 -0.01490 -0.02733 0.00038 0.10667 20 A4 -0.01679 0.01860 0.00014 0.11834 21 A5 0.00951 0.00870 -0.00021 0.12053 22 A6 -0.01578 -0.07244 0.00048 0.12640 23 A7 -0.00009 0.02700 -0.00046 0.15116 24 A8 0.00843 0.01791 -0.00053 0.15317 25 A9 -0.00835 -0.05220 0.00074 0.15573 26 A10 -0.07298 -0.08145 -0.00076 0.16693 27 A11 0.00236 -0.10655 0.00184 0.20936 28 A12 0.01450 0.03599 0.00060 0.31198 29 A13 0.01701 -0.04335 0.00018 0.36031 30 A14 -0.00911 -0.03296 0.00029 0.36052 31 A15 0.01576 0.13180 0.00009 0.36054 32 A16 -0.07314 -0.05246 -0.00004 0.36057 33 A17 -0.00898 -0.06161 0.00045 0.36064 34 A18 0.01689 0.03511 0.00016 0.36073 35 A19 0.01444 0.02746 0.00003 0.36086 36 A20 0.00265 -0.11499 0.00016 0.36107 37 A21 0.01562 0.10508 0.00014 0.36375 38 A22 0.00003 0.01446 -0.00031 0.36410 39 A23 -0.00849 0.00721 -0.00115 0.45035 40 A24 0.00843 -0.02181 0.00033 0.46111 41 A25 0.07329 0.01819 0.00077 0.47842 42 A26 0.00937 0.06401 -0.00241 0.51811 43 A27 -0.01678 -0.08247 0.000001000.00000 44 A28 -0.01492 -0.10591 0.000001000.00000 45 A29 -0.00245 0.04744 0.000001000.00000 46 A30 -0.01575 0.01875 0.000001000.00000 47 D1 0.06162 0.04128 0.000001000.00000 48 D2 0.06332 0.07490 0.000001000.00000 49 D3 0.05374 0.05191 0.000001000.00000 50 D4 0.05544 0.08553 0.000001000.00000 51 D5 -0.01071 -0.03596 0.000001000.00000 52 D6 -0.00902 -0.00234 0.000001000.00000 53 D7 0.00012 0.02878 0.000001000.00000 54 D8 0.03920 0.20155 0.000001000.00000 55 D9 0.08773 0.16727 0.000001000.00000 56 D10 -0.08773 -0.14686 0.000001000.00000 57 D11 -0.04865 0.02591 0.000001000.00000 58 D12 -0.00013 -0.00836 0.000001000.00000 59 D13 -0.03912 -0.02387 0.000001000.00000 60 D14 -0.00003 0.14890 0.000001000.00000 61 D15 0.04849 0.11462 0.000001000.00000 62 D16 0.06164 0.05638 0.000001000.00000 63 D17 0.05400 0.08507 0.000001000.00000 64 D18 -0.01070 -0.07010 0.000001000.00000 65 D19 0.06326 0.03662 0.000001000.00000 66 D20 0.05562 0.06530 0.000001000.00000 67 D21 -0.00908 -0.08987 0.000001000.00000 68 D22 0.00000 -0.01918 0.000001000.00000 69 D23 0.03920 0.06577 0.000001000.00000 70 D24 0.08781 0.24766 0.000001000.00000 71 D25 -0.08777 -0.26766 0.000001000.00000 72 D26 -0.04857 -0.18271 0.000001000.00000 73 D27 0.00004 -0.00082 0.000001000.00000 74 D28 -0.03925 -0.10177 0.000001000.00000 75 D29 -0.00005 -0.01683 0.000001000.00000 76 D30 0.04856 0.16507 0.000001000.00000 77 D31 -0.06196 -0.01119 0.000001000.00000 78 D32 -0.06357 -0.00631 0.000001000.00000 79 D33 0.01080 0.12903 0.000001000.00000 80 D34 0.00919 0.13391 0.000001000.00000 81 D35 -0.05393 0.06260 0.000001000.00000 82 D36 -0.05554 0.06748 0.000001000.00000 83 D37 -0.06160 -0.04690 0.000001000.00000 84 D38 0.01084 0.13022 0.000001000.00000 85 D39 -0.05362 0.06539 0.000001000.00000 86 D40 -0.06334 -0.04603 0.000001000.00000 87 D41 0.00909 0.13108 0.000001000.00000 88 D42 -0.05536 0.06626 0.000001000.00000 RFO step: Lambda0=5.701848083D-02 Lambda=-8.21303542D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.04473168 RMS(Int)= 0.00133578 Iteration 2 RMS(Cart)= 0.00109793 RMS(Int)= 0.00061280 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00061280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62990 -0.00143 0.00000 0.00390 0.00416 2.63407 R2 5.94314 0.00013 0.00000 -0.17018 -0.17072 5.77242 R3 2.03350 0.00000 0.00000 -0.00042 -0.00042 2.03307 R4 2.02974 0.00022 0.00000 0.00235 0.00235 2.03209 R5 2.62622 -0.00091 0.00000 0.00783 0.00807 2.63430 R6 2.03308 -0.00003 0.00000 0.00057 0.00057 2.03365 R7 5.94007 0.00036 0.00000 0.20038 0.20045 6.14052 R8 2.03352 -0.00009 0.00000 0.00072 0.00072 2.03424 R9 2.02945 0.00030 0.00000 -0.00231 -0.00231 2.02714 R10 2.62991 -0.00176 0.00000 0.00778 0.00801 2.63793 R11 2.03072 -0.00031 0.00000 -0.00197 -0.00197 2.02875 R12 2.03318 0.00015 0.00000 -0.00067 -0.00067 2.03251 R13 2.62382 0.00091 0.00000 -0.00615 -0.00588 2.61794 R14 2.03368 -0.00030 0.00000 -0.00116 -0.00116 2.03252 R15 2.02952 0.00025 0.00000 -0.00018 -0.00018 2.02934 R16 2.03352 -0.00001 0.00000 0.00110 0.00110 2.03462 A1 1.00716 0.00091 0.00000 0.02825 0.02845 1.03561 A2 2.07484 -0.00068 0.00000 0.02624 0.02586 2.10071 A3 2.06969 0.00046 0.00000 -0.01130 -0.01173 2.05796 A4 2.45784 -0.00028 0.00000 0.00761 0.00665 2.46449 A5 1.69862 -0.00027 0.00000 0.00363 0.00365 1.70226 A6 1.98613 0.00021 0.00000 -0.02982 -0.02961 1.95653 A7 2.10271 0.00018 0.00000 0.01111 0.01211 2.11482 A8 2.06420 -0.00042 0.00000 0.00737 0.00705 2.07125 A9 2.06251 0.00018 0.00000 -0.02149 -0.02207 2.04044 A10 1.00699 -0.00004 0.00000 -0.03369 -0.03373 0.97327 A11 2.07879 -0.00013 0.00000 -0.04382 -0.04495 2.03385 A12 2.07253 0.00020 0.00000 0.01482 0.01396 2.08649 A13 2.45562 0.00029 0.00000 -0.01783 -0.02030 2.43531 A14 1.69458 -0.00019 0.00000 -0.01364 -0.01280 1.68177 A15 1.98591 -0.00004 0.00000 0.05433 0.05488 2.04079 A16 1.00658 0.00095 0.00000 -0.02146 -0.02079 0.98579 A17 1.69663 -0.00044 0.00000 -0.02539 -0.02520 1.67143 A18 2.45543 0.00001 0.00000 0.01446 0.01250 2.46792 A19 2.07684 -0.00023 0.00000 0.01126 0.01037 2.08721 A20 2.07430 -0.00040 0.00000 -0.04745 -0.04644 2.02785 A21 1.98580 0.00029 0.00000 0.04331 0.04307 2.02888 A22 2.10175 0.00058 0.00000 0.00595 0.00580 2.10754 A23 2.06571 -0.00085 0.00000 0.00296 0.00298 2.06870 A24 2.06150 0.00026 0.00000 -0.00897 -0.00885 2.05265 A25 1.00606 -0.00030 0.00000 0.00736 0.00757 1.01363 A26 1.70126 -0.00020 0.00000 0.02635 0.02720 1.72846 A27 2.45154 0.00038 0.00000 -0.03404 -0.03399 2.41755 A28 2.07101 0.00033 0.00000 -0.04361 -0.04410 2.02692 A29 2.07318 0.00021 0.00000 0.01960 0.02055 2.09373 A30 1.98889 -0.00028 0.00000 0.00778 0.00743 1.99632 D1 0.75981 0.00014 0.00000 0.01709 0.01636 0.77617 D2 -2.02921 0.00028 0.00000 0.03094 0.03005 -1.99917 D3 3.10419 0.00019 0.00000 0.02147 0.02208 3.12627 D4 0.31516 0.00033 0.00000 0.03532 0.03577 0.35093 D5 -0.63747 0.00023 0.00000 -0.01492 -0.01504 -0.65252 D6 2.85668 0.00037 0.00000 -0.00107 -0.00136 2.85533 D7 3.14068 0.00008 0.00000 0.01193 0.01209 -3.13042 D8 1.05836 -0.00050 0.00000 0.08304 0.08308 1.14143 D9 -1.44347 -0.00009 0.00000 0.06896 0.06862 -1.37485 D10 1.44068 0.00003 0.00000 -0.06045 -0.06040 1.38027 D11 -0.64165 -0.00056 0.00000 0.01066 0.01059 -0.63106 D12 3.13971 -0.00015 0.00000 -0.00342 -0.00387 3.13584 D13 -1.06027 0.00062 0.00000 -0.00986 -0.00943 -1.06970 D14 3.14059 0.00003 0.00000 0.06124 0.06156 -3.08103 D15 0.63876 0.00044 0.00000 0.04717 0.04710 0.68587 D16 -0.76243 0.00068 0.00000 0.02333 0.02367 -0.73876 D17 -3.10278 0.00029 0.00000 0.03516 0.03340 -3.06938 D18 0.62715 0.00024 0.00000 -0.02895 -0.02901 0.59814 D19 2.02693 0.00042 0.00000 0.01519 0.01582 2.04275 D20 -0.31342 0.00003 0.00000 0.02702 0.02555 -0.28787 D21 -2.86668 -0.00001 0.00000 -0.03709 -0.03686 -2.90353 D22 3.13715 0.00051 0.00000 -0.00781 -0.00798 3.12917 D23 -1.05377 0.00032 0.00000 0.02710 0.02725 -1.02652 D24 1.43756 0.00008 0.00000 0.10207 0.10209 1.53965 D25 -1.43865 0.00011 0.00000 -0.11021 -0.10979 -1.54843 D26 0.65362 -0.00008 0.00000 -0.07531 -0.07456 0.57906 D27 -3.13824 -0.00032 0.00000 -0.00034 0.00028 -3.13796 D28 1.04882 0.00013 0.00000 -0.04189 -0.04241 1.00641 D29 3.14108 -0.00005 0.00000 -0.00698 -0.00717 3.13391 D30 -0.65077 -0.00029 0.00000 0.06798 0.06766 -0.58311 D31 0.76206 0.00004 0.00000 -0.00454 -0.00486 0.75720 D32 -2.02532 0.00003 0.00000 -0.00250 -0.00284 -2.02816 D33 -0.62682 -0.00017 0.00000 0.05309 0.05304 -0.57378 D34 2.86898 -0.00018 0.00000 0.05513 0.05506 2.92404 D35 3.10366 0.00033 0.00000 0.02590 0.02658 3.13024 D36 0.31627 0.00033 0.00000 0.02793 0.02860 0.34488 D37 -0.76390 0.00054 0.00000 -0.01921 -0.01869 -0.78260 D38 0.63526 -0.00018 0.00000 0.05363 0.05316 0.68842 D39 -3.10117 0.00020 0.00000 0.02717 0.02744 -3.07373 D40 2.02432 0.00032 0.00000 -0.01888 -0.01839 2.00593 D41 -2.85970 -0.00039 0.00000 0.05396 0.05347 -2.80623 D42 -0.31295 -0.00002 0.00000 0.02750 0.02775 -0.28520 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.129481 0.001800 NO RMS Displacement 0.044862 0.001200 NO Predicted change in Energy= 4.918979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993557 2.214929 -4.015283 2 6 0 -1.795200 0.836237 -4.068091 3 6 0 -2.500019 -0.026720 -3.230357 4 6 0 -1.207211 2.797417 -2.275555 5 6 0 -1.922834 1.951146 -1.426832 6 6 0 -1.712049 0.582103 -1.449073 7 1 0 -1.432286 2.870093 -4.658090 8 1 0 -0.880740 0.462079 -4.494579 9 1 0 -2.847264 2.306381 -1.007229 10 1 0 -0.693362 0.262160 -1.563691 11 1 0 -2.314589 -0.064771 -0.834481 12 1 0 -2.992962 2.573567 -3.845252 13 1 0 -2.239395 -1.069719 -3.285360 14 1 0 -3.511069 0.207742 -2.959204 15 1 0 -0.197435 2.549690 -2.543014 16 1 0 -1.436922 3.845760 -2.204609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393889 0.000000 3 C 2.428498 1.394009 0.000000 4 C 1.996068 2.721240 3.249423 0.000000 5 C 2.602817 2.869766 2.738211 1.395930 0.000000 6 C 3.054636 2.632632 2.040719 2.417757 1.385353 7 H 1.075856 2.148576 3.401470 2.394246 3.395015 8 H 2.130861 1.076161 2.111693 3.237971 3.565719 9 H 3.128189 3.554861 3.241333 2.130620 1.075561 10 H 3.393245 2.795645 2.474922 2.682968 2.093562 11 H 3.926524 3.396736 2.403342 3.390443 2.137352 12 H 1.075333 2.121935 2.717090 2.388088 2.716861 13 H 3.373741 2.107758 1.076474 4.127935 3.560893 14 H 2.728909 2.137485 1.072715 3.532925 2.812492 15 H 2.346421 2.795466 3.523098 1.073569 2.140354 16 H 2.499598 3.557830 4.144687 1.075557 2.104901 6 7 8 9 10 6 C 0.000000 7 H 3.951070 0.000000 8 H 3.159207 2.475777 0.000000 9 H 2.111179 3.955846 4.407979 0.000000 10 H 1.073882 4.113712 2.943668 3.021222 0.000000 11 H 1.076673 4.900191 3.966083 2.436380 1.807487 12 H 3.368730 1.784473 3.056385 2.854293 3.979482 13 H 2.525581 4.249462 2.377931 4.117941 2.669881 14 H 2.378469 3.780961 3.056254 2.941961 3.144819 15 H 2.713330 2.470032 2.938304 3.072365 2.537284 16 H 3.361247 2.640363 4.123421 2.406755 3.715621 11 12 13 14 15 11 H 0.000000 12 H 4.060266 0.000000 13 H 2.649978 3.762296 0.000000 14 H 2.453625 2.578884 1.831785 0.000000 15 H 3.773173 3.084049 4.221468 4.078983 0.000000 16 H 4.235540 2.594502 5.096461 4.255194 1.825005 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 0.159133 -1.490039 0.259995 2 6 0 1.204784 -0.737200 -0.271769 3 6 0 1.530452 0.514198 0.249005 4 6 0 -1.507826 -0.521181 -0.256578 5 6 0 -1.199055 0.730233 0.279374 6 6 0 -0.181923 1.500581 -0.260265 7 1 0 -0.090086 -2.448177 -0.161108 8 1 0 1.536412 -0.949224 -1.273364 9 1 0 -1.509734 0.948935 1.285595 10 1 0 -0.102073 1.495610 -1.331164 11 1 0 0.087261 2.435386 0.201149 12 1 0 0.012031 -1.465536 1.324938 13 1 0 2.305033 1.060572 -0.261187 14 1 0 1.421139 0.694204 1.300844 15 1 0 -1.390226 -0.690261 -1.310206 16 1 0 -2.303144 -1.061062 0.225935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6407343 3.9903965 2.4692346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6781556293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615118687 A.U. after 14 cycles Convg = 0.4849D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004140217 0.009556489 -0.003267933 2 6 -0.001063841 -0.002316661 0.002531539 3 6 0.012976713 0.014850948 -0.009585089 4 6 -0.010178170 -0.011583690 0.000417822 5 6 -0.002126823 -0.006933731 0.003651703 6 6 0.003185914 -0.000539034 0.011318333 7 1 0.000973146 -0.003475167 -0.003573211 8 1 0.000071823 0.001380551 -0.000853864 9 1 0.000046538 0.002713683 -0.001063729 10 1 -0.001666484 -0.006501841 -0.005759507 11 1 0.002244824 0.002353637 0.003316670 12 1 -0.000117423 -0.000324781 0.000857269 13 1 -0.003980344 -0.000292391 0.005439208 14 1 -0.000733512 -0.002775027 -0.000987526 15 1 0.001544191 0.002594302 0.004199689 16 1 0.002963664 0.001292713 -0.006641374 ------------------------------------------------------------------- Cartesian Forces: Max 0.014850948 RMS 0.005261761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010463271 RMS 0.002562760 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 18 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11399 0.00553 0.01146 0.01440 0.02092 Eigenvalues --- 0.02218 0.02549 0.02771 0.02885 0.03458 Eigenvalues --- 0.03756 0.04029 0.05817 0.06207 0.07019 Eigenvalues --- 0.07895 0.09329 0.09713 0.10686 0.11902 Eigenvalues --- 0.12102 0.12690 0.15112 0.15339 0.15543 Eigenvalues --- 0.16656 0.20855 0.31001 0.36030 0.36051 Eigenvalues --- 0.36054 0.36059 0.36064 0.36073 0.36086 Eigenvalues --- 0.36108 0.36375 0.36409 0.45098 0.46051 Eigenvalues --- 0.47851 0.517311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 A1 A10 1 0.33622 0.30393 0.21969 0.21347 -0.19668 A25 D36 D20 D17 D35 1 -0.19580 0.19259 0.17074 0.16956 0.16567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03174 0.11853 0.00498 -0.11399 2 R2 -0.64707 -0.04447 0.00011 0.00553 3 R3 0.00181 0.00094 0.00046 0.01146 4 R4 0.00153 0.00558 -0.00055 0.01440 5 R5 -0.03306 -0.13722 0.00013 0.02092 6 R6 0.00002 0.00163 -0.00065 0.02218 7 R7 0.67162 -0.05570 -0.00053 0.02549 8 R8 -0.00166 -0.00750 -0.00257 0.02771 9 R9 -0.00129 -0.00520 -0.00240 0.02885 10 R10 -0.03318 0.11078 0.00091 0.03458 11 R11 -0.00130 0.00376 -0.00182 0.03756 12 R12 -0.00164 0.00154 -0.01048 0.04029 13 R13 0.03345 -0.11928 -0.01528 0.05817 14 R14 0.00003 0.00125 -0.00050 0.06207 15 R15 0.00156 -0.00736 -0.00377 0.07019 16 R16 0.00179 -0.00639 0.00566 0.07895 17 A1 0.07581 0.21347 0.00061 0.09329 18 A2 -0.00495 -0.14895 -0.00045 0.09713 19 A3 -0.01473 -0.05951 -0.00013 0.10686 20 A4 -0.02033 -0.06497 -0.00160 0.11902 21 A5 0.01003 0.07560 0.00368 0.12102 22 A6 -0.01563 0.03329 0.00075 0.12690 23 A7 -0.00001 -0.01236 0.00118 0.15112 24 A8 0.00948 -0.01141 0.00352 0.15339 25 A9 -0.00799 0.02482 -0.00052 0.15543 26 A10 -0.06876 -0.19668 0.00122 0.16656 27 A11 -0.00023 0.11641 0.00729 0.20855 28 A12 0.01363 -0.02748 -0.00143 0.31001 29 A13 0.01224 0.03038 0.00075 0.36030 30 A14 -0.00749 -0.07992 0.00056 0.36051 31 A15 0.01525 0.03736 0.00009 0.36054 32 A16 -0.06967 0.21969 0.00094 0.36059 33 A17 -0.00769 -0.01047 0.00121 0.36064 34 A18 0.01184 -0.00317 0.00011 0.36073 35 A19 0.01265 -0.05714 -0.00038 0.36086 36 A20 0.00375 -0.11138 0.00048 0.36108 37 A21 0.01499 0.02921 -0.00028 0.36375 38 A22 -0.00208 -0.00817 0.00044 0.36409 39 A23 -0.00676 -0.01492 -0.00218 0.45098 40 A24 0.01029 0.01370 -0.00683 0.46051 41 A25 0.07791 -0.19580 0.00080 0.47851 42 A26 0.01220 -0.01896 -0.00123 0.51731 43 A27 -0.02016 -0.09817 0.000001000.00000 44 A28 -0.01577 0.03880 0.000001000.00000 45 A29 -0.00261 0.07167 0.000001000.00000 46 A30 -0.01633 0.07955 0.000001000.00000 47 D1 0.06633 0.11501 0.000001000.00000 48 D2 0.06333 0.10659 0.000001000.00000 49 D3 0.06148 0.12661 0.000001000.00000 50 D4 0.05849 0.11819 0.000001000.00000 51 D5 -0.00382 -0.15710 0.000001000.00000 52 D6 -0.00681 -0.16552 0.000001000.00000 53 D7 0.00011 0.09566 0.000001000.00000 54 D8 0.03546 0.01499 0.000001000.00000 55 D9 0.08510 0.04703 0.000001000.00000 56 D10 -0.08599 0.07112 0.000001000.00000 57 D11 -0.05065 -0.00955 0.000001000.00000 58 D12 -0.00100 0.02249 0.000001000.00000 59 D13 -0.03582 -0.05520 0.000001000.00000 60 D14 -0.00048 -0.13587 0.000001000.00000 61 D15 0.04916 -0.10384 0.000001000.00000 62 D16 0.05594 0.14401 0.000001000.00000 63 D17 0.04391 0.16956 0.000001000.00000 64 D18 -0.01730 -0.09308 0.000001000.00000 65 D19 0.06235 0.14518 0.000001000.00000 66 D20 0.05032 0.17074 0.000001000.00000 67 D21 -0.01089 -0.09191 0.000001000.00000 68 D22 0.00063 0.13364 0.000001000.00000 69 D23 0.04221 0.00616 0.000001000.00000 70 D24 0.08816 0.05126 0.000001000.00000 71 D25 -0.08660 0.08238 0.000001000.00000 72 D26 -0.04502 -0.04510 0.000001000.00000 73 D27 0.00093 0.00000 0.000001000.00000 74 D28 -0.04161 0.05273 0.000001000.00000 75 D29 -0.00003 -0.07475 0.000001000.00000 76 D30 0.04592 -0.02964 0.000001000.00000 77 D31 -0.05642 0.11506 0.000001000.00000 78 D32 -0.06306 0.14198 0.000001000.00000 79 D33 0.01684 -0.08104 0.000001000.00000 80 D34 0.01020 -0.05412 0.000001000.00000 81 D35 -0.04544 0.16567 0.000001000.00000 82 D36 -0.05209 0.19259 0.000001000.00000 83 D37 -0.06760 0.15228 0.000001000.00000 84 D38 0.00222 -0.00737 0.000001000.00000 85 D39 -0.06143 0.33622 0.000001000.00000 86 D40 -0.06435 0.11999 0.000001000.00000 87 D41 0.00546 -0.03966 0.000001000.00000 88 D42 -0.05818 0.30393 0.000001000.00000 RFO step: Lambda0=2.171229592D-04 Lambda=-7.50991932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943749 RMS(Int)= 0.00106057 Iteration 2 RMS(Cart)= 0.00089024 RMS(Int)= 0.00044904 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00044904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00054 0.00000 -0.00875 -0.00860 2.62547 R2 5.77242 0.01046 0.00000 0.15154 0.15113 5.92355 R3 2.03307 0.00053 0.00000 0.00044 0.00044 2.03351 R4 2.03209 0.00014 0.00000 -0.00174 -0.00174 2.03035 R5 2.63430 -0.00647 0.00000 -0.00742 -0.00722 2.62708 R6 2.03365 -0.00008 0.00000 -0.00054 -0.00054 2.03311 R7 6.14052 -0.00900 0.00000 -0.16682 -0.16673 5.97379 R8 2.03424 -0.00096 0.00000 -0.00101 -0.00101 2.03323 R9 2.02714 -0.00016 0.00000 0.00256 0.00256 2.02969 R10 2.63793 0.00165 0.00000 -0.01157 -0.01136 2.62656 R11 2.02875 -0.00019 0.00000 0.00081 0.00081 2.02956 R12 2.03251 0.00019 0.00000 0.00090 0.00090 2.03341 R13 2.61794 -0.00157 0.00000 0.00827 0.00843 2.62637 R14 2.03252 0.00044 0.00000 0.00048 0.00048 2.03300 R15 2.02934 0.00097 0.00000 0.00118 0.00118 2.03052 R16 2.03462 -0.00078 0.00000 -0.00121 -0.00121 2.03341 A1 1.03561 0.00198 0.00000 -0.02478 -0.02467 1.01094 A2 2.10071 -0.00383 0.00000 -0.02291 -0.02314 2.07757 A3 2.05796 0.00206 0.00000 0.01670 0.01622 2.07418 A4 2.46449 0.00010 0.00000 -0.00480 -0.00555 2.45894 A5 1.70226 -0.00045 0.00000 -0.00715 -0.00691 1.69535 A6 1.95653 0.00105 0.00000 0.02543 0.02552 1.98204 A7 2.11482 -0.00024 0.00000 -0.00920 -0.00851 2.10631 A8 2.07125 -0.00174 0.00000 -0.00863 -0.00886 2.06239 A9 2.04044 0.00210 0.00000 0.01954 0.01915 2.05958 A10 0.97327 0.00011 0.00000 0.03055 0.03062 1.00389 A11 2.03385 0.00277 0.00000 0.03514 0.03425 2.06810 A12 2.08649 -0.00077 0.00000 -0.01017 -0.01088 2.07561 A13 2.43531 0.00062 0.00000 0.01798 0.01623 2.45154 A14 1.68177 0.00096 0.00000 0.01239 0.01302 1.69480 A15 2.04079 -0.00244 0.00000 -0.04620 -0.04578 1.99501 A16 0.98579 0.00447 0.00000 0.01717 0.01770 1.00349 A17 1.67143 0.00093 0.00000 0.02135 0.02154 1.69297 A18 2.46792 -0.00106 0.00000 -0.00954 -0.01095 2.45697 A19 2.08721 -0.00064 0.00000 -0.01153 -0.01217 2.07504 A20 2.02785 -0.00041 0.00000 0.03991 0.04060 2.06845 A21 2.02888 -0.00105 0.00000 -0.03538 -0.03553 1.99335 A22 2.10754 -0.00013 0.00000 -0.00342 -0.00350 2.10404 A23 2.06870 -0.00223 0.00000 -0.00709 -0.00709 2.06161 A24 2.05265 0.00245 0.00000 0.01044 0.01051 2.06317 A25 1.01363 -0.00222 0.00000 -0.00514 -0.00497 1.00867 A26 1.72846 -0.00081 0.00000 -0.02899 -0.02824 1.70022 A27 2.41755 0.00267 0.00000 0.03439 0.03453 2.45208 A28 2.02692 0.00367 0.00000 0.04326 0.04286 2.06977 A29 2.09373 0.00003 0.00000 -0.01584 -0.01518 2.07855 A30 1.99632 -0.00205 0.00000 -0.01083 -0.01111 1.98520 D1 0.77617 0.00042 0.00000 -0.01239 -0.01293 0.76324 D2 -1.99917 -0.00039 0.00000 -0.02175 -0.02243 -2.02160 D3 3.12627 0.00199 0.00000 -0.01814 -0.01767 3.10860 D4 0.35093 0.00118 0.00000 -0.02750 -0.02716 0.32376 D5 -0.65252 0.00118 0.00000 0.02367 0.02368 -0.62883 D6 2.85533 0.00036 0.00000 0.01430 0.01419 2.86952 D7 -3.13042 -0.00019 0.00000 -0.00765 -0.00758 -3.13799 D8 1.14143 -0.00530 0.00000 -0.07728 -0.07723 1.06421 D9 -1.37485 -0.00357 0.00000 -0.05233 -0.05258 -1.42743 D10 1.38027 0.00383 0.00000 0.05655 0.05656 1.43683 D11 -0.63106 -0.00127 0.00000 -0.01307 -0.01309 -0.64415 D12 3.13584 0.00045 0.00000 0.01188 0.01155 -3.13579 D13 -1.06970 0.00217 0.00000 0.02038 0.02066 -1.04903 D14 -3.08103 -0.00294 0.00000 -0.04924 -0.04899 -3.13002 D15 0.68587 -0.00122 0.00000 -0.02429 -0.02434 0.66153 D16 -0.73876 -0.00027 0.00000 -0.01998 -0.01974 -0.75850 D17 -3.06938 0.00026 0.00000 -0.02670 -0.02788 -3.09726 D18 0.59814 0.00181 0.00000 0.02887 0.02884 0.62698 D19 2.04275 -0.00023 0.00000 -0.01630 -0.01586 2.02689 D20 -0.28787 0.00029 0.00000 -0.02302 -0.02400 -0.31187 D21 -2.90353 0.00185 0.00000 0.03255 0.03272 -2.87081 D22 3.12917 0.00035 0.00000 0.00896 0.00884 3.13801 D23 -1.02652 -0.00242 0.00000 -0.02562 -0.02547 -1.05199 D24 1.53965 -0.00516 0.00000 -0.08731 -0.08723 1.45241 D25 -1.54843 0.00469 0.00000 0.09120 0.09144 -1.45699 D26 0.57906 0.00193 0.00000 0.05662 0.05713 0.63619 D27 -3.13796 -0.00082 0.00000 -0.00506 -0.00463 3.14060 D28 1.00641 0.00203 0.00000 0.03946 0.03902 1.04543 D29 3.13391 -0.00073 0.00000 0.00488 0.00471 3.13862 D30 -0.58311 -0.00348 0.00000 -0.05680 -0.05705 -0.64016 D31 0.75720 0.00188 0.00000 0.00553 0.00522 0.76242 D32 -2.02816 0.00112 0.00000 0.00364 0.00333 -2.02483 D33 -0.57378 -0.00329 0.00000 -0.04691 -0.04693 -0.62072 D34 2.92404 -0.00406 0.00000 -0.04880 -0.04882 2.87522 D35 3.13024 0.00089 0.00000 -0.02326 -0.02276 3.10748 D36 0.34488 0.00012 0.00000 -0.02515 -0.02464 0.32023 D37 -0.78260 0.00150 0.00000 0.01577 0.01618 -0.76642 D38 0.68842 -0.00327 0.00000 -0.05406 -0.05445 0.63397 D39 -3.07373 -0.00120 0.00000 -0.02943 -0.02917 -3.10290 D40 2.00593 0.00134 0.00000 0.01421 0.01458 2.02051 D41 -2.80623 -0.00343 0.00000 -0.05562 -0.05605 -2.86228 D42 -0.28520 -0.00136 0.00000 -0.03100 -0.03077 -0.31596 Item Value Threshold Converged? Maximum Force 0.010463 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.116288 0.001800 NO RMS Displacement 0.039417 0.001200 NO Predicted change in Energy=-4.118650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002170 2.231149 -4.057532 2 6 0 -1.782296 0.859445 -4.076202 3 6 0 -2.475502 0.018078 -3.213533 4 6 0 -1.233842 2.767757 -2.269770 5 6 0 -1.930582 1.928154 -1.408672 6 6 0 -1.706415 0.556626 -1.424230 7 1 0 -1.428911 2.860993 -4.715285 8 1 0 -0.864058 0.498087 -4.504880 9 1 0 -2.851066 2.288227 -0.983891 10 1 0 -0.707460 0.200829 -1.597604 11 1 0 -2.284519 -0.075411 -0.772944 12 1 0 -2.996563 2.594212 -3.873869 13 1 0 -2.247856 -1.033388 -3.228953 14 1 0 -3.498001 0.245599 -2.976150 15 1 0 -0.211547 2.537295 -2.504872 16 1 0 -1.456106 3.820439 -2.252314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389339 0.000000 3 C 2.415380 1.390191 0.000000 4 C 2.018507 2.684335 3.161193 0.000000 5 C 2.667095 2.877472 2.683813 1.389917 0.000000 6 C 3.134610 2.670283 2.020677 2.413993 1.389814 7 H 1.076089 2.130611 3.381239 2.455054 3.472111 8 H 2.121066 1.075874 2.120079 3.206845 3.573384 9 H 3.189224 3.570164 3.204048 2.121048 1.075817 10 H 3.442342 2.780737 2.402207 2.705181 2.124941 11 H 4.023488 3.469538 2.449834 3.380534 2.131594 12 H 1.074415 2.127158 2.709984 2.389652 2.767155 13 H 3.376996 2.125416 1.075937 4.049315 3.490676 14 H 2.710961 2.128513 1.074067 3.462177 2.782945 15 H 2.389730 2.784154 3.460368 1.073999 2.127861 16 H 2.466342 3.492915 4.052291 1.076032 2.125465 6 7 8 9 10 6 C 0.000000 7 H 4.027177 0.000000 8 H 3.194275 2.438576 0.000000 9 H 2.121925 4.034090 4.421556 0.000000 10 H 1.074505 4.161358 2.926626 3.054328 0.000000 11 H 1.076034 4.989647 4.034099 2.439725 1.800969 12 H 3.437582 1.799080 3.056059 2.909771 4.018664 13 H 2.465426 4.248065 2.426582 4.054292 2.560744 14 H 2.390602 3.761118 3.055883 2.925739 3.112799 15 H 2.706560 2.544146 2.929875 3.056547 2.555022 16 H 3.376515 2.643388 4.057412 2.429503 3.753757 11 12 13 14 15 11 H 0.000000 12 H 4.153267 0.000000 13 H 2.636483 3.759782 0.000000 14 H 2.535686 2.563849 1.806262 0.000000 15 H 3.758061 3.103821 4.173802 4.034198 0.000000 16 H 4.248818 2.550702 5.014013 4.180043 1.805317 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 0.811582 -1.315629 0.255952 2 6 0 1.401817 -0.175739 -0.275591 3 6 0 1.126882 1.079083 0.255881 4 6 0 -1.126202 -1.078193 -0.256872 5 6 0 -1.399967 0.174990 0.278343 6 6 0 -0.813244 1.315427 -0.257139 7 1 0 1.019185 -2.270175 -0.195391 8 1 0 1.792153 -0.225794 -1.276909 9 1 0 -1.785936 0.224729 1.281306 10 1 0 -0.663397 1.365921 -1.319945 11 1 0 -1.013393 2.269697 0.198007 12 1 0 0.648703 -1.368397 1.316637 13 1 0 1.570773 1.941905 -0.209028 14 1 0 0.981385 1.173777 1.315827 15 1 0 -0.981376 -1.169236 -1.317160 16 1 0 -1.573296 -1.942064 0.203215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875053 4.0342707 2.4705681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7200794092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619240372 A.U. after 14 cycles Convg = 0.4445D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906566 0.001137764 -0.000991341 2 6 0.000205419 0.000027013 0.000318860 3 6 0.001908381 0.002132099 -0.000912775 4 6 -0.001234045 -0.001686075 0.000894787 5 6 0.000045999 -0.001003838 0.000232846 6 6 0.000176587 0.000005344 0.001084329 7 1 0.000269887 -0.000215575 -0.000002426 8 1 0.000006818 0.000076914 -0.000137729 9 1 -0.000036548 0.000029080 0.000014781 10 1 -0.000388231 -0.000470250 -0.000783694 11 1 0.000095495 0.000305523 0.000374052 12 1 -0.000029596 -0.000177310 0.000057043 13 1 -0.000737247 -0.000166932 0.000927488 14 1 -0.000061710 -0.000477304 -0.000006299 15 1 0.000209273 0.000414438 0.000142969 16 1 0.000476082 0.000069110 -0.001212890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132099 RMS 0.000717555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001607719 RMS 0.000305981 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11840 0.00833 0.01174 0.01674 0.02033 Eigenvalues --- 0.02228 0.02544 0.02697 0.02853 0.03439 Eigenvalues --- 0.03682 0.04054 0.05802 0.06300 0.07004 Eigenvalues --- 0.07516 0.09016 0.09572 0.10679 0.11835 Eigenvalues --- 0.12077 0.12662 0.15130 0.15352 0.15599 Eigenvalues --- 0.16735 0.21035 0.31077 0.36033 0.36052 Eigenvalues --- 0.36055 0.36057 0.36071 0.36074 0.36086 Eigenvalues --- 0.36110 0.36375 0.36409 0.45100 0.46171 Eigenvalues --- 0.47918 0.522671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 A1 A10 1 0.34243 0.31312 0.22177 0.21181 -0.20211 D36 A25 D20 D17 D35 1 0.20055 -0.19988 0.18124 0.18043 0.17640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03251 0.11941 -0.00006 -0.11840 2 R2 -0.65727 -0.03238 -0.00007 0.00833 3 R3 0.00173 0.00058 0.00020 0.01174 4 R4 0.00145 0.00533 -0.00035 0.01674 5 R5 -0.03254 -0.14107 -0.00020 0.02033 6 R6 0.00000 0.00168 -0.00010 0.02228 7 R7 0.66066 -0.05213 -0.00009 0.02544 8 R8 -0.00171 -0.00753 -0.00076 0.02697 9 R9 -0.00142 -0.00559 -0.00044 0.02853 10 R10 -0.03273 0.11239 -0.00008 0.03439 11 R11 -0.00142 0.00394 -0.00016 0.03682 12 R12 -0.00171 0.00128 -0.00153 0.04054 13 R13 0.03278 -0.12564 -0.00184 0.05802 14 R14 0.00000 0.00148 0.00007 0.06300 15 R15 0.00145 -0.00817 -0.00015 0.07004 16 R16 0.00173 -0.00656 -0.00072 0.07516 17 A1 0.07351 0.21181 -0.00003 0.09016 18 A2 -0.00302 -0.14353 -0.00022 0.09572 19 A3 -0.01450 -0.05000 -0.00010 0.10679 20 A4 -0.01713 -0.06673 0.00003 0.11835 21 A5 0.00894 0.06036 -0.00015 0.12077 22 A6 -0.01563 0.03944 0.00007 0.12662 23 A7 0.00008 -0.01146 0.00009 0.15130 24 A8 0.00865 -0.01243 0.00010 0.15352 25 A9 -0.00852 0.02489 0.00026 0.15599 26 A10 -0.07273 -0.20211 0.00025 0.16735 27 A11 0.00211 0.12128 0.00007 0.21035 28 A12 0.01458 -0.01649 0.00015 0.31077 29 A13 0.01606 0.02160 -0.00004 0.36033 30 A14 -0.00880 -0.07900 -0.00006 0.36052 31 A15 0.01571 0.04088 0.00000 0.36055 32 A16 -0.07288 0.22177 -0.00004 0.36057 33 A17 -0.00888 -0.01628 0.00007 0.36071 34 A18 0.01612 -0.00238 -0.00006 0.36074 35 A19 0.01430 -0.06107 -0.00002 0.36086 36 A20 0.00281 -0.10846 -0.00003 0.36110 37 A21 0.01560 0.03071 0.00001 0.36375 38 A22 -0.00025 -0.00733 0.00007 0.36409 39 A23 -0.00825 -0.01352 0.00023 0.45100 40 A24 0.00869 0.01237 -0.00049 0.46171 41 A25 0.07388 -0.19988 -0.00027 0.47918 42 A26 0.00936 -0.00822 0.00052 0.52267 43 A27 -0.01740 -0.11345 0.000001000.00000 44 A28 -0.01468 0.03388 0.000001000.00000 45 A29 -0.00277 0.07360 0.000001000.00000 46 A30 -0.01570 0.07936 0.000001000.00000 47 D1 0.06225 0.12064 0.000001000.00000 48 D2 0.06329 0.11243 0.000001000.00000 49 D3 0.05487 0.12364 0.000001000.00000 50 D4 0.05590 0.11542 0.000001000.00000 51 D5 -0.01004 -0.14068 0.000001000.00000 52 D6 -0.00900 -0.14890 0.000001000.00000 53 D7 0.00018 0.09185 0.000001000.00000 54 D8 0.03888 0.00523 0.000001000.00000 55 D9 0.08767 0.03823 0.000001000.00000 56 D10 -0.08765 0.05338 0.000001000.00000 57 D11 -0.04894 -0.03323 0.000001000.00000 58 D12 -0.00016 -0.00024 0.000001000.00000 59 D13 -0.03871 -0.05251 0.000001000.00000 60 D14 0.00000 -0.13912 0.000001000.00000 61 D15 0.04879 -0.10612 0.000001000.00000 62 D16 0.06067 0.13420 0.000001000.00000 63 D17 0.05243 0.18043 0.000001000.00000 64 D18 -0.01187 -0.09919 0.000001000.00000 65 D19 0.06305 0.13500 0.000001000.00000 66 D20 0.05481 0.18124 0.000001000.00000 67 D21 -0.00949 -0.09838 0.000001000.00000 68 D22 0.00002 0.11696 0.000001000.00000 69 D23 0.03959 0.00413 0.000001000.00000 70 D24 0.08794 0.03849 0.000001000.00000 71 D25 -0.08776 0.07468 0.000001000.00000 72 D26 -0.04819 -0.03814 0.000001000.00000 73 D27 0.00017 -0.00379 0.000001000.00000 74 D28 -0.03955 0.03958 0.000001000.00000 75 D29 0.00002 -0.07325 0.000001000.00000 76 D30 0.04837 -0.03889 0.000001000.00000 77 D31 -0.06091 0.10988 0.000001000.00000 78 D32 -0.06325 0.13403 0.000001000.00000 79 D33 0.01177 -0.06526 0.000001000.00000 80 D34 0.00943 -0.04111 0.000001000.00000 81 D35 -0.05264 0.17640 0.000001000.00000 82 D36 -0.05498 0.20055 0.000001000.00000 83 D37 -0.06246 0.14885 0.000001000.00000 84 D38 0.00984 -0.01930 0.000001000.00000 85 D39 -0.05492 0.34243 0.000001000.00000 86 D40 -0.06348 0.11954 0.000001000.00000 87 D41 0.00881 -0.04862 0.000001000.00000 88 D42 -0.05594 0.31312 0.000001000.00000 RFO step: Lambda0=2.895051218D-08 Lambda=-1.69051668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669644 RMS(Int)= 0.00003796 Iteration 2 RMS(Cart)= 0.00003162 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 0.00018 0.00000 -0.00008 -0.00007 2.62540 R2 5.92355 0.00093 0.00000 0.02023 0.02022 5.94377 R3 2.03351 0.00002 0.00000 -0.00016 -0.00016 2.03336 R4 2.03035 -0.00002 0.00000 -0.00029 -0.00029 2.03006 R5 2.62708 -0.00016 0.00000 -0.00166 -0.00166 2.62542 R6 2.03311 0.00003 0.00000 0.00004 0.00004 2.03315 R7 5.97379 -0.00161 0.00000 -0.03046 -0.03046 5.94333 R8 2.03323 -0.00001 0.00000 0.00012 0.00012 2.03335 R9 2.02969 -0.00004 0.00000 0.00036 0.00036 2.03005 R10 2.62656 0.00039 0.00000 -0.00108 -0.00108 2.62548 R11 2.02956 0.00008 0.00000 0.00048 0.00048 2.03004 R12 2.03341 -0.00005 0.00000 -0.00016 -0.00016 2.03325 R13 2.62637 -0.00052 0.00000 -0.00135 -0.00134 2.62502 R14 2.03300 0.00005 0.00000 0.00007 0.00007 2.03307 R15 2.03052 -0.00008 0.00000 -0.00058 -0.00058 2.02994 R16 2.03341 0.00000 0.00000 0.00001 0.00001 2.03342 A1 1.01094 -0.00024 0.00000 -0.00271 -0.00271 1.00823 A2 2.07757 -0.00012 0.00000 -0.00067 -0.00069 2.07688 A3 2.07418 0.00014 0.00000 0.00029 0.00028 2.07446 A4 2.45894 -0.00003 0.00000 -0.00441 -0.00440 2.45454 A5 1.69535 0.00001 0.00000 -0.00117 -0.00118 1.69417 A6 1.98204 0.00012 0.00000 0.00459 0.00459 1.98663 A7 2.10631 -0.00005 0.00000 -0.00416 -0.00414 2.10217 A8 2.06239 -0.00005 0.00000 0.00063 0.00063 2.06302 A9 2.05958 0.00012 0.00000 0.00369 0.00367 2.06326 A10 1.00389 0.00008 0.00000 0.00400 0.00399 1.00788 A11 2.06810 0.00036 0.00000 0.00957 0.00955 2.07765 A12 2.07561 -0.00001 0.00000 -0.00073 -0.00074 2.07487 A13 2.45154 -0.00005 0.00000 0.00208 0.00200 2.45354 A14 1.69480 0.00025 0.00000 0.00050 0.00051 1.69531 A15 1.99501 -0.00040 0.00000 -0.00915 -0.00915 1.98586 A16 1.00349 0.00009 0.00000 0.00501 0.00503 1.00852 A17 1.69297 0.00018 0.00000 0.00148 0.00146 1.69443 A18 2.45697 -0.00012 0.00000 -0.00329 -0.00338 2.45359 A19 2.07504 -0.00004 0.00000 -0.00015 -0.00017 2.07487 A20 2.06845 0.00032 0.00000 0.00847 0.00852 2.07697 A21 1.99335 -0.00028 0.00000 -0.00671 -0.00674 1.98661 A22 2.10404 -0.00008 0.00000 -0.00145 -0.00146 2.10258 A23 2.06161 0.00011 0.00000 0.00152 0.00152 2.06313 A24 2.06317 -0.00003 0.00000 -0.00071 -0.00070 2.06247 A25 1.00867 -0.00010 0.00000 -0.00053 -0.00053 1.00814 A26 1.70022 -0.00023 0.00000 -0.00517 -0.00516 1.69505 A27 2.45208 0.00021 0.00000 0.00171 0.00172 2.45380 A28 2.06977 0.00022 0.00000 0.00449 0.00447 2.07425 A29 2.07855 -0.00001 0.00000 -0.00069 -0.00069 2.07786 A30 1.98520 -0.00003 0.00000 0.00077 0.00075 1.98595 D1 0.76324 -0.00008 0.00000 -0.00097 -0.00099 0.76225 D2 -2.02160 -0.00016 0.00000 -0.00224 -0.00226 -2.02386 D3 3.10860 -0.00012 0.00000 -0.00644 -0.00644 3.10216 D4 0.32376 -0.00020 0.00000 -0.00771 -0.00771 0.31605 D5 -0.62883 0.00017 0.00000 0.00266 0.00266 -0.62618 D6 2.86952 0.00009 0.00000 0.00139 0.00138 2.87090 D7 -3.13799 -0.00016 0.00000 -0.00483 -0.00483 3.14037 D8 1.06421 -0.00058 0.00000 -0.01367 -0.01367 1.05054 D9 -1.42743 -0.00039 0.00000 -0.00736 -0.00737 -1.43480 D10 1.43683 0.00031 0.00000 -0.00263 -0.00263 1.43420 D11 -0.64415 -0.00012 0.00000 -0.01147 -0.01148 -0.65563 D12 -3.13579 0.00007 0.00000 -0.00516 -0.00517 -3.14096 D13 -1.04903 0.00006 0.00000 -0.00314 -0.00314 -1.05217 D14 -3.13002 -0.00037 0.00000 -0.01199 -0.01198 3.14119 D15 0.66153 -0.00018 0.00000 -0.00568 -0.00568 0.65585 D16 -0.75850 -0.00028 0.00000 -0.00414 -0.00414 -0.76264 D17 -3.09726 -0.00010 0.00000 -0.00373 -0.00377 -3.10103 D18 0.62698 0.00013 0.00000 -0.00017 -0.00018 0.62680 D19 2.02689 -0.00023 0.00000 -0.00348 -0.00347 2.02342 D20 -0.31187 -0.00005 0.00000 -0.00306 -0.00310 -0.31497 D21 -2.87081 0.00018 0.00000 0.00049 0.00049 -2.87032 D22 3.13801 -0.00002 0.00000 0.00375 0.00375 -3.14143 D23 -1.05199 -0.00021 0.00000 0.00146 0.00146 -1.05053 D24 1.45241 -0.00073 0.00000 -0.01776 -0.01774 1.43467 D25 -1.45699 0.00068 0.00000 0.02307 0.02307 -1.43392 D26 0.63619 0.00050 0.00000 0.02078 0.02079 0.65698 D27 3.14060 -0.00002 0.00000 0.00156 0.00158 -3.14101 D28 1.04543 0.00017 0.00000 0.00586 0.00585 1.05129 D29 3.13862 -0.00001 0.00000 0.00357 0.00357 -3.14100 D30 -0.64016 -0.00053 0.00000 -0.01565 -0.01564 -0.65580 D31 0.76242 0.00004 0.00000 -0.00080 -0.00081 0.76161 D32 -2.02483 0.00006 0.00000 0.00133 0.00132 -2.02351 D33 -0.62072 -0.00030 0.00000 -0.00636 -0.00635 -0.62707 D34 2.87522 -0.00028 0.00000 -0.00423 -0.00422 2.87100 D35 3.10748 -0.00021 0.00000 -0.00709 -0.00707 3.10041 D36 0.32023 -0.00019 0.00000 -0.00496 -0.00494 0.31529 D37 -0.76642 0.00010 0.00000 0.00454 0.00455 -0.76187 D38 0.63397 -0.00043 0.00000 -0.00610 -0.00611 0.62786 D39 -3.10290 -0.00014 0.00000 0.00234 0.00235 -3.10055 D40 2.02051 0.00012 0.00000 0.00285 0.00286 2.02338 D41 -2.86228 -0.00042 0.00000 -0.00779 -0.00780 -2.87008 D42 -0.31596 -0.00012 0.00000 0.00065 0.00066 -0.31530 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.025500 0.001800 NO RMS Displacement 0.006698 0.001200 NO Predicted change in Energy=-8.490190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004212 2.233972 -4.062119 2 6 0 -1.777962 0.863300 -4.077266 3 6 0 -2.471224 0.025754 -3.212342 4 6 0 -1.237900 2.761396 -2.270710 5 6 0 -1.930884 1.924316 -1.405059 6 6 0 -1.706086 0.553606 -1.420065 7 1 0 -1.428119 2.864981 -4.716131 8 1 0 -0.857958 0.504511 -4.504365 9 1 0 -2.850576 2.283533 -0.977751 10 1 0 -0.710627 0.193662 -1.602825 11 1 0 -2.282723 -0.077664 -0.766729 12 1 0 -2.999911 2.593120 -3.878726 13 1 0 -2.251163 -1.027494 -3.216863 14 1 0 -3.494774 0.253447 -2.978823 15 1 0 -0.214696 2.533092 -2.505120 16 1 0 -1.458080 3.814562 -2.265809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389303 0.000000 3 C 2.411732 1.389313 0.000000 4 C 2.018552 2.675459 3.145075 0.000000 5 C 2.676047 2.879207 2.676337 1.389345 0.000000 6 C 3.145308 2.676153 2.018990 2.411873 1.389103 7 H 1.076005 2.130086 3.377967 2.454995 3.478624 8 H 2.121442 1.075895 2.121594 3.197983 3.573893 9 H 3.198768 3.574151 3.199199 2.121513 1.075854 10 H 3.447369 2.776774 2.391326 2.705059 2.126806 11 H 4.034951 3.478484 2.455046 3.378443 2.130536 12 H 1.074261 2.127171 2.704616 2.391383 2.776535 13 H 3.378255 2.130566 1.076001 4.034550 3.478275 14 H 2.705140 2.127425 1.074257 3.447421 2.777461 15 H 2.390834 2.775545 3.446568 1.074253 2.127451 16 H 2.454232 3.477593 4.034533 1.075947 2.130132 6 7 8 9 10 6 C 0.000000 7 H 4.035316 0.000000 8 H 3.199162 2.437569 0.000000 9 H 2.120884 4.041900 4.424076 0.000000 10 H 1.074198 4.164542 2.921860 3.055759 0.000000 11 H 1.076039 4.998729 4.042129 2.437671 1.801156 12 H 3.446537 1.801579 3.056415 2.921267 4.022182 13 H 2.454683 4.251655 2.438385 4.041760 2.543539 14 H 2.391490 3.756249 3.056650 2.922419 3.106191 15 H 2.705542 2.543839 2.919915 3.056633 2.555977 16 H 3.377962 2.628057 4.040757 2.437660 3.756214 11 12 13 14 15 11 H 0.000000 12 H 4.163169 0.000000 13 H 2.627989 3.756000 0.000000 14 H 2.544025 2.555148 1.801122 0.000000 15 H 3.756966 3.106094 4.163118 4.022448 0.000000 16 H 4.251670 2.543751 4.997898 4.163899 1.801510 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 0.979053 -1.203462 0.257262 2 6 0 1.412443 0.003274 -0.277643 3 6 0 0.973378 1.208264 0.256598 4 6 0 -0.972876 -1.208298 -0.257036 5 6 0 -1.412811 -0.003536 0.277086 6 6 0 -0.979344 1.203566 -0.256409 7 1 0 1.304744 -2.122582 -0.197634 8 1 0 1.804197 0.003792 -1.279680 9 1 0 -1.804944 -0.004433 1.278931 10 1 0 -0.825867 1.276047 -1.317113 11 1 0 -1.304242 2.122795 0.198914 12 1 0 0.825279 -1.274945 1.318055 13 1 0 1.293458 2.129057 -0.198887 14 1 0 0.819704 1.280197 1.317370 15 1 0 -0.818121 -1.279918 -1.317668 16 1 0 -1.293268 -2.128861 0.198568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921952 4.0368567 2.4731942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8075457417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321001 A.U. after 12 cycles Convg = 0.9663D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039610 0.000054463 -0.000108349 2 6 -0.000055299 -0.000107144 0.000097300 3 6 -0.000013402 -0.000161478 -0.000071728 4 6 -0.000010023 0.000127032 -0.000024124 5 6 -0.000218672 0.000019760 -0.000067641 6 6 0.000160117 -0.000214294 0.000172160 7 1 -0.000046670 0.000007929 -0.000039210 8 1 -0.000035893 0.000002739 0.000036848 9 1 0.000007356 0.000064216 -0.000028954 10 1 0.000038762 -0.000052091 -0.000057882 11 1 0.000013963 0.000107622 0.000070731 12 1 0.000013222 0.000019007 -0.000008372 13 1 0.000011223 -0.000004910 -0.000126814 14 1 0.000013339 0.000062768 0.000005438 15 1 0.000004737 0.000011917 0.000040496 16 1 0.000077632 0.000062462 0.000110100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218672 RMS 0.000082046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240451 RMS 0.000053834 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11893 0.00662 0.01167 0.01506 0.01991 Eigenvalues --- 0.02264 0.02509 0.02893 0.03081 0.03431 Eigenvalues --- 0.03537 0.03936 0.05758 0.06314 0.07011 Eigenvalues --- 0.07448 0.08878 0.09322 0.10683 0.11789 Eigenvalues --- 0.12091 0.12628 0.15135 0.15376 0.15742 Eigenvalues --- 0.16968 0.21080 0.31160 0.36034 0.36053 Eigenvalues --- 0.36057 0.36059 0.36072 0.36082 0.36088 Eigenvalues --- 0.36115 0.36379 0.36414 0.45100 0.46421 Eigenvalues --- 0.48019 0.525921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 A1 D36 1 0.34081 0.31934 0.21951 0.21144 0.20673 A25 A10 D20 D35 D17 1 -0.20488 -0.20342 0.19091 0.19026 0.18749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.11913 0.00002 -0.11893 2 R2 -0.65882 -0.02524 0.00001 0.00662 3 R3 0.00172 0.00015 -0.00002 0.01167 4 R4 0.00143 0.00476 0.00000 0.01506 5 R5 -0.03253 -0.14515 0.00000 0.01991 6 R6 0.00000 0.00122 0.00001 0.02264 7 R7 0.65880 -0.04984 -0.00001 0.02509 8 R8 -0.00172 -0.00763 -0.00005 0.02893 9 R9 -0.00143 -0.00621 0.00015 0.03081 10 R10 -0.03250 0.11228 -0.00015 0.03431 11 R11 -0.00143 0.00422 -0.00001 0.03537 12 R12 -0.00172 0.00134 0.00004 0.03936 13 R13 0.03249 -0.12924 0.00002 0.05758 14 R14 0.00000 0.00169 -0.00006 0.06314 15 R15 0.00143 -0.00860 0.00007 0.07011 16 R16 0.00172 -0.00690 0.00006 0.07448 17 A1 0.07331 0.21144 0.00003 0.08878 18 A2 -0.00249 -0.14119 0.00020 0.09322 19 A3 -0.01446 -0.04557 0.00001 0.10683 20 A4 -0.01707 -0.06296 -0.00008 0.11789 21 A5 0.00897 0.05130 -0.00007 0.12091 22 A6 -0.01569 0.04068 0.00005 0.12628 23 A7 0.00001 -0.00886 -0.00010 0.15135 24 A8 0.00849 -0.01283 0.00005 0.15376 25 A9 -0.00850 0.02357 -0.00005 0.15742 26 A10 -0.07334 -0.20342 -0.00011 0.16968 27 A11 0.00240 0.12479 0.00006 0.21080 28 A12 0.01450 -0.01385 -0.00011 0.31160 29 A13 0.01712 0.01295 0.00004 0.36034 30 A14 -0.00896 -0.07684 0.00002 0.36053 31 A15 0.01569 0.04113 0.00002 0.36057 32 A16 -0.07330 0.21951 -0.00004 0.36059 33 A17 -0.00894 -0.02094 -0.00001 0.36072 34 A18 0.01709 0.00384 0.00005 0.36082 35 A19 0.01449 -0.05981 -0.00001 0.36088 36 A20 0.00238 -0.11053 0.00002 0.36115 37 A21 0.01571 0.03240 -0.00004 0.36379 38 A22 0.00001 -0.00516 -0.00002 0.36414 39 A23 -0.00853 -0.01299 -0.00020 0.45100 40 A24 0.00852 0.01209 -0.00014 0.46421 41 A25 0.07331 -0.20488 0.00005 0.48019 42 A26 0.00897 0.00169 -0.00016 0.52592 43 A27 -0.01711 -0.12460 0.000001000.00000 44 A28 -0.01455 0.03776 0.000001000.00000 45 A29 -0.00237 0.06645 0.000001000.00000 46 A30 -0.01571 0.08251 0.000001000.00000 47 D1 0.06169 0.11945 0.000001000.00000 48 D2 0.06338 0.10878 0.000001000.00000 49 D3 0.05398 0.12653 0.000001000.00000 50 D4 0.05567 0.11586 0.000001000.00000 51 D5 -0.01088 -0.12734 0.000001000.00000 52 D6 -0.00918 -0.13801 0.000001000.00000 53 D7 0.00000 0.08545 0.000001000.00000 54 D8 0.03923 -0.00318 0.000001000.00000 55 D9 0.08781 0.01916 0.000001000.00000 56 D10 -0.08782 0.04619 0.000001000.00000 57 D11 -0.04859 -0.04244 0.000001000.00000 58 D12 -0.00002 -0.02010 0.000001000.00000 59 D13 -0.03924 -0.04906 0.000001000.00000 60 D14 -0.00002 -0.13768 0.000001000.00000 61 D15 0.04856 -0.11534 0.000001000.00000 62 D16 0.06170 0.12729 0.000001000.00000 63 D17 0.05401 0.18749 0.000001000.00000 64 D18 -0.01089 -0.10471 0.000001000.00000 65 D19 0.06339 0.13071 0.000001000.00000 66 D20 0.05570 0.19091 0.000001000.00000 67 D21 -0.00920 -0.10129 0.000001000.00000 68 D22 -0.00001 0.09993 0.000001000.00000 69 D23 0.03922 -0.00603 0.000001000.00000 70 D24 0.08777 0.03278 0.000001000.00000 71 D25 -0.08779 0.06679 0.000001000.00000 72 D26 -0.04856 -0.03917 0.000001000.00000 73 D27 -0.00001 -0.00036 0.000001000.00000 74 D28 -0.03921 0.02212 0.000001000.00000 75 D29 0.00001 -0.08384 0.000001000.00000 76 D30 0.04857 -0.04503 0.000001000.00000 77 D31 -0.06167 0.11244 0.000001000.00000 78 D32 -0.06337 0.12891 0.000001000.00000 79 D33 0.01089 -0.05203 0.000001000.00000 80 D34 0.00918 -0.03556 0.000001000.00000 81 D35 -0.05397 0.19026 0.000001000.00000 82 D36 -0.05568 0.20673 0.000001000.00000 83 D37 -0.06163 0.13604 0.000001000.00000 84 D38 0.01089 -0.02805 0.000001000.00000 85 D39 -0.05399 0.34081 0.000001000.00000 86 D40 -0.06333 0.11457 0.000001000.00000 87 D41 0.00919 -0.04952 0.000001000.00000 88 D42 -0.05569 0.31934 0.000001000.00000 RFO step: Lambda0=2.625411423D-09 Lambda=-2.72062382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092754 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00002 0.00000 -0.00003 -0.00003 2.62537 R2 5.94377 0.00019 0.00000 0.00247 0.00247 5.94624 R3 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.62542 -0.00019 0.00000 -0.00019 -0.00019 2.62523 R6 2.03315 -0.00005 0.00000 -0.00011 -0.00011 2.03304 R7 5.94333 0.00024 0.00000 0.00259 0.00259 5.94592 R8 2.03335 0.00001 0.00000 0.00002 0.00002 2.03336 R9 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03000 R10 2.62548 -0.00005 0.00000 -0.00011 -0.00011 2.62538 R11 2.03004 -0.00001 0.00000 -0.00006 -0.00006 2.02998 R12 2.03325 0.00005 0.00000 0.00011 0.00011 2.03335 R13 2.62502 0.00009 0.00000 0.00035 0.00035 2.62538 R14 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R15 2.02994 0.00006 0.00000 0.00015 0.00015 2.03009 R16 2.03342 -0.00003 0.00000 -0.00007 -0.00007 2.03335 A1 1.00823 0.00004 0.00000 -0.00042 -0.00042 1.00781 A2 2.07688 -0.00001 0.00000 0.00001 0.00001 2.07689 A3 2.07446 0.00001 0.00000 0.00006 0.00006 2.07452 A4 2.45454 0.00001 0.00000 -0.00005 -0.00005 2.45449 A5 1.69417 0.00000 0.00000 0.00018 0.00018 1.69435 A6 1.98663 -0.00002 0.00000 0.00004 0.00004 1.98667 A7 2.10217 0.00004 0.00000 0.00101 0.00101 2.10318 A8 2.06302 0.00000 0.00000 -0.00018 -0.00018 2.06285 A9 2.06326 -0.00003 0.00000 -0.00057 -0.00057 2.06268 A10 1.00788 0.00006 0.00000 -0.00005 -0.00005 1.00783 A11 2.07765 -0.00005 0.00000 -0.00068 -0.00068 2.07698 A12 2.07487 -0.00002 0.00000 -0.00001 -0.00001 2.07486 A13 2.45354 0.00004 0.00000 0.00042 0.00042 2.45395 A14 1.69531 -0.00007 0.00000 -0.00062 -0.00062 1.69469 A15 1.98586 0.00004 0.00000 0.00065 0.00065 1.98652 A16 1.00852 0.00005 0.00000 -0.00075 -0.00075 1.00777 A17 1.69443 -0.00001 0.00000 0.00016 0.00016 1.69459 A18 2.45359 0.00006 0.00000 0.00059 0.00059 2.45418 A19 2.07487 0.00000 0.00000 -0.00024 -0.00025 2.07462 A20 2.07697 -0.00003 0.00000 -0.00023 -0.00023 2.07674 A21 1.98661 -0.00003 0.00000 0.00015 0.00015 1.98675 A22 2.10258 0.00003 0.00000 0.00066 0.00066 2.10324 A23 2.06313 -0.00007 0.00000 -0.00045 -0.00045 2.06269 A24 2.06247 0.00006 0.00000 0.00033 0.00033 2.06279 A25 1.00814 0.00003 0.00000 -0.00045 -0.00045 1.00769 A26 1.69505 0.00000 0.00000 -0.00030 -0.00030 1.69475 A27 2.45380 0.00001 0.00000 0.00017 0.00017 2.45396 A28 2.07425 0.00005 0.00000 0.00077 0.00077 2.07502 A29 2.07786 -0.00007 0.00000 -0.00078 -0.00078 2.07708 A30 1.98595 0.00001 0.00000 0.00042 0.00042 1.98637 D1 0.76225 0.00003 0.00000 0.00068 0.00068 0.76293 D2 -2.02386 0.00001 0.00000 -0.00002 -0.00002 -2.02388 D3 3.10216 0.00005 0.00000 0.00055 0.00055 3.10270 D4 0.31605 0.00004 0.00000 -0.00015 -0.00015 0.31590 D5 -0.62618 0.00000 0.00000 0.00076 0.00076 -0.62542 D6 2.87090 -0.00001 0.00000 0.00006 0.00006 2.87096 D7 3.14037 0.00006 0.00000 0.00135 0.00135 -3.14147 D8 1.05054 0.00000 0.00000 0.00012 0.00012 1.05066 D9 -1.43480 -0.00002 0.00000 -0.00053 -0.00053 -1.43533 D10 1.43420 0.00004 0.00000 0.00179 0.00179 1.43599 D11 -0.65563 -0.00002 0.00000 0.00056 0.00056 -0.65507 D12 -3.14096 -0.00004 0.00000 -0.00009 -0.00009 -3.14106 D13 -1.05217 0.00006 0.00000 0.00139 0.00139 -1.05077 D14 3.14119 0.00000 0.00000 0.00017 0.00017 3.14135 D15 0.65585 -0.00003 0.00000 -0.00049 -0.00049 0.65537 D16 -0.76264 0.00002 0.00000 -0.00024 -0.00024 -0.76288 D17 -3.10103 -0.00006 0.00000 -0.00096 -0.00096 -3.10199 D18 0.62680 -0.00002 0.00000 -0.00111 -0.00111 0.62569 D19 2.02342 0.00004 0.00000 0.00054 0.00054 2.02396 D20 -0.31497 -0.00004 0.00000 -0.00018 -0.00018 -0.31515 D21 -2.87032 0.00001 0.00000 -0.00034 -0.00034 -2.87066 D22 -3.14143 0.00000 0.00000 -0.00015 -0.00015 -3.14158 D23 -1.05053 0.00000 0.00000 -0.00039 -0.00039 -1.05091 D24 1.43467 0.00002 0.00000 0.00135 0.00135 1.43602 D25 -1.43392 -0.00003 0.00000 -0.00152 -0.00152 -1.43544 D26 0.65698 -0.00004 0.00000 -0.00175 -0.00175 0.65523 D27 -3.14101 -0.00001 0.00000 -0.00001 -0.00001 -3.14102 D28 1.05129 0.00000 0.00000 -0.00056 -0.00056 1.05073 D29 -3.14100 -0.00001 0.00000 -0.00079 -0.00079 3.14140 D30 -0.65580 0.00002 0.00000 0.00095 0.00095 -0.65485 D31 0.76161 0.00004 0.00000 0.00148 0.00148 0.76309 D32 -2.02351 -0.00003 0.00000 -0.00027 -0.00027 -2.02377 D33 -0.62707 0.00001 0.00000 0.00160 0.00160 -0.62548 D34 2.87100 -0.00005 0.00000 -0.00016 -0.00016 2.87084 D35 3.10041 0.00012 0.00000 0.00214 0.00214 3.10255 D36 0.31529 0.00006 0.00000 0.00039 0.00039 0.31568 D37 -0.76187 -0.00003 0.00000 -0.00113 -0.00113 -0.76300 D38 0.62786 -0.00005 0.00000 -0.00242 -0.00242 0.62544 D39 -3.10055 -0.00006 0.00000 -0.00152 -0.00152 -3.10207 D40 2.02338 0.00001 0.00000 0.00047 0.00047 2.02385 D41 -2.87008 -0.00002 0.00000 -0.00082 -0.00082 -2.87090 D42 -0.31530 -0.00003 0.00000 0.00008 0.00008 -0.31522 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003785 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-1.359096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004081 2.233882 -4.063013 2 6 0 -1.778455 0.863113 -4.077276 3 6 0 -2.471618 0.025351 -3.212638 4 6 0 -1.237958 2.762084 -2.270035 5 6 0 -1.931160 1.924219 -1.405410 6 6 0 -1.705388 0.553469 -1.419499 7 1 0 -1.427885 2.864180 -4.717594 8 1 0 -0.858784 0.503804 -4.504508 9 1 0 -2.850954 2.283426 -0.978301 10 1 0 -0.710044 0.193262 -1.602841 11 1 0 -2.281944 -0.077057 -0.765438 12 1 0 -2.999497 2.593659 -3.879422 13 1 0 -2.251441 -1.027875 -3.218409 14 1 0 -3.494918 0.253358 -2.978463 15 1 0 -0.214668 2.533908 -2.504051 16 1 0 -1.458099 3.815310 -2.263806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389287 0.000000 3 C 2.412330 1.389214 0.000000 4 C 2.020078 2.676630 3.146446 0.000000 5 C 2.676577 2.878912 2.676540 1.389289 0.000000 6 C 3.146613 2.676751 2.020239 2.412443 1.389290 7 H 1.075990 2.130065 3.378346 2.457039 3.479565 8 H 2.121271 1.075837 2.121103 3.199448 3.573790 9 H 3.199234 3.573680 3.199228 2.121190 1.075859 10 H 3.448348 2.777234 2.392234 2.706046 2.127514 11 H 4.036292 3.479323 2.456675 3.378526 2.130192 12 H 1.074243 2.127177 2.705450 2.391968 2.776730 13 H 3.378402 2.130070 1.076010 4.036130 3.479139 14 H 2.705794 2.127307 1.074229 3.448108 2.776979 15 H 2.392149 2.777053 3.448010 1.074221 2.127223 16 H 2.456859 3.479478 4.036247 1.076005 2.129990 6 7 8 9 10 6 C 0.000000 7 H 4.036561 0.000000 8 H 3.199451 2.437346 0.000000 9 H 2.121256 4.042859 4.423791 0.000000 10 H 1.074278 4.165427 2.922025 3.056523 0.000000 11 H 1.076000 4.999983 4.042701 2.437409 1.801440 12 H 3.447943 1.801577 3.056285 2.921439 4.023223 13 H 2.456604 4.251340 2.437126 4.042551 2.545022 14 H 2.392249 3.756807 3.056262 2.921732 3.106682 15 H 2.705667 2.545731 2.921992 3.056249 2.556599 16 H 3.378403 2.631850 4.043018 2.437054 3.757086 11 12 13 14 15 11 H 0.000000 12 H 4.164673 0.000000 13 H 2.630980 3.756599 0.000000 14 H 2.545184 2.556204 1.801491 0.000000 15 H 3.756800 3.106523 4.164739 4.023185 0.000000 16 H 4.251394 2.545300 4.999710 4.164958 1.801618 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 0.977568 -1.205671 0.256666 2 6 0 1.412481 0.000810 -0.277536 3 6 0 0.976196 1.206658 0.256788 4 6 0 -0.976172 -1.206772 -0.256767 5 6 0 -1.412405 -0.000826 0.277571 6 6 0 -0.977681 1.205670 -0.256758 7 1 0 1.302128 -2.124934 -0.198713 8 1 0 1.804368 0.001189 -1.279458 9 1 0 -1.804126 -0.001132 1.279582 10 1 0 -0.823638 1.278048 -1.317468 11 1 0 -1.301631 2.125029 0.198887 12 1 0 0.823445 -1.277554 1.317363 13 1 0 1.299114 2.126405 -0.198829 14 1 0 0.822133 1.278650 1.317472 15 1 0 -0.822199 -1.278551 -1.317469 16 1 0 -1.299522 -2.126364 0.198843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906691 4.0343878 2.4718488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7662471756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322389 A.U. after 9 cycles Convg = 0.9858D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025080 -0.000008380 -0.000001132 2 6 0.000046261 -0.000020887 0.000011852 3 6 -0.000004718 -0.000070168 -0.000023051 4 6 -0.000015664 0.000000612 0.000010770 5 6 -0.000015742 -0.000053523 0.000020691 6 6 -0.000008009 0.000028852 0.000021964 7 1 -0.000009593 0.000021968 0.000008563 8 1 0.000014704 0.000007712 -0.000008625 9 1 0.000000654 -0.000012440 0.000002185 10 1 -0.000020881 0.000034002 -0.000013735 11 1 0.000009139 0.000016020 0.000019344 12 1 0.000004149 0.000023600 -0.000012430 13 1 -0.000025052 0.000003834 -0.000022348 14 1 -0.000001800 0.000011884 0.000018516 15 1 0.000017007 0.000017545 -0.000016947 16 1 0.000034626 -0.000000631 -0.000015618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070168 RMS 0.000021657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078644 RMS 0.000017429 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12274 0.00695 0.01129 0.01564 0.01922 Eigenvalues --- 0.02265 0.02441 0.02846 0.03068 0.03238 Eigenvalues --- 0.03620 0.03851 0.05766 0.06238 0.07091 Eigenvalues --- 0.07267 0.08787 0.09060 0.10721 0.11741 Eigenvalues --- 0.12097 0.12617 0.15186 0.15386 0.15867 Eigenvalues --- 0.17010 0.21097 0.31201 0.36041 0.36054 Eigenvalues --- 0.36057 0.36060 0.36073 0.36088 0.36109 Eigenvalues --- 0.36119 0.36384 0.36420 0.45153 0.46399 Eigenvalues --- 0.48180 0.529111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A16 D36 A1 1 0.32690 0.31517 0.21485 0.21126 0.21086 A25 D35 A10 D20 D17 1 -0.20820 0.20499 -0.20404 0.19306 0.18752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.12009 0.00005 -0.12274 2 R2 -0.65881 -0.01757 0.00000 0.00695 3 R3 0.00172 0.00011 0.00000 0.01129 4 R4 0.00143 0.00461 -0.00002 0.01564 5 R5 -0.03256 -0.14681 -0.00001 0.01922 6 R6 0.00000 0.00128 0.00000 0.02265 7 R7 0.65880 -0.03780 0.00001 0.02441 8 R8 -0.00172 -0.00792 0.00001 0.02846 9 R9 -0.00143 -0.00651 -0.00002 0.03068 10 R10 -0.03256 0.11339 -0.00001 0.03238 11 R11 -0.00143 0.00447 0.00001 0.03620 12 R12 -0.00172 0.00142 0.00000 0.03851 13 R13 0.03257 -0.13228 0.00001 0.05766 14 R14 0.00000 0.00170 -0.00002 0.06238 15 R15 0.00143 -0.00904 -0.00004 0.07091 16 R16 0.00172 -0.00712 0.00001 0.07267 17 A1 0.07331 0.21086 0.00001 0.08787 18 A2 -0.00249 -0.14148 0.00003 0.09060 19 A3 -0.01446 -0.04178 -0.00003 0.10721 20 A4 -0.01704 -0.05999 -0.00003 0.11741 21 A5 0.00895 0.04909 0.00000 0.12097 22 A6 -0.01568 0.03896 0.00001 0.12617 23 A7 0.00001 -0.00548 0.00001 0.15186 24 A8 0.00846 -0.01414 0.00000 0.15386 25 A9 -0.00847 0.02226 0.00004 0.15867 26 A10 -0.07332 -0.20404 -0.00001 0.17010 27 A11 0.00245 0.12686 0.00006 0.21097 28 A12 0.01447 -0.01169 -0.00004 0.31201 29 A13 0.01706 0.01151 -0.00002 0.36041 30 A14 -0.00894 -0.07759 -0.00001 0.36054 31 A15 0.01568 0.04015 0.00000 0.36057 32 A16 -0.07333 0.21485 0.00000 0.36060 33 A17 -0.00895 -0.01513 0.00001 0.36073 34 A18 0.01704 0.00717 0.00001 0.36088 35 A19 0.01446 -0.06076 0.00003 0.36109 36 A20 0.00248 -0.11454 0.00000 0.36119 37 A21 0.01568 0.03182 0.00001 0.36384 38 A22 -0.00001 -0.00372 0.00001 0.36420 39 A23 -0.00846 -0.01332 0.00002 0.45153 40 A24 0.00847 0.01414 -0.00002 0.46399 41 A25 0.07332 -0.20820 -0.00008 0.48180 42 A26 0.00892 -0.00178 0.00004 0.52911 43 A27 -0.01706 -0.12081 0.000001000.00000 44 A28 -0.01446 0.04341 0.000001000.00000 45 A29 -0.00245 0.06635 0.000001000.00000 46 A30 -0.01567 0.08095 0.000001000.00000 47 D1 0.06168 0.12262 0.000001000.00000 48 D2 0.06336 0.10984 0.000001000.00000 49 D3 0.05397 0.13325 0.000001000.00000 50 D4 0.05565 0.12048 0.000001000.00000 51 D5 -0.01088 -0.11806 0.000001000.00000 52 D6 -0.00920 -0.13083 0.000001000.00000 53 D7 0.00001 0.09258 0.000001000.00000 54 D8 0.03924 -0.00619 0.000001000.00000 55 D9 0.08782 0.02071 0.000001000.00000 56 D10 -0.08782 0.05582 0.000001000.00000 57 D11 -0.04858 -0.04295 0.000001000.00000 58 D12 -0.00001 -0.01605 0.000001000.00000 59 D13 -0.03924 -0.03587 0.000001000.00000 60 D14 -0.00001 -0.13464 0.000001000.00000 61 D15 0.04857 -0.10774 0.000001000.00000 62 D16 0.06170 0.12502 0.000001000.00000 63 D17 0.05398 0.18752 0.000001000.00000 64 D18 -0.01088 -0.11019 0.000001000.00000 65 D19 0.06337 0.13057 0.000001000.00000 66 D20 0.05565 0.19306 0.000001000.00000 67 D21 -0.00921 -0.10464 0.000001000.00000 68 D22 0.00000 0.09536 0.000001000.00000 69 D23 0.03923 -0.01460 0.000001000.00000 70 D24 0.08781 0.04146 0.000001000.00000 71 D25 -0.08781 0.06537 0.000001000.00000 72 D26 -0.04857 -0.04459 0.000001000.00000 73 D27 0.00001 0.01147 0.000001000.00000 74 D28 -0.03924 0.01406 0.000001000.00000 75 D29 0.00000 -0.09589 0.000001000.00000 76 D30 0.04858 -0.03983 0.000001000.00000 77 D31 -0.06169 0.12277 0.000001000.00000 78 D32 -0.06337 0.12905 0.000001000.00000 79 D33 0.01088 -0.04721 0.000001000.00000 80 D34 0.00920 -0.04093 0.000001000.00000 81 D35 -0.05397 0.20499 0.000001000.00000 82 D36 -0.05564 0.21126 0.000001000.00000 83 D37 -0.06169 0.12649 0.000001000.00000 84 D38 0.01090 -0.04927 0.000001000.00000 85 D39 -0.05397 0.32690 0.000001000.00000 86 D40 -0.06337 0.11476 0.000001000.00000 87 D41 0.00922 -0.06100 0.000001000.00000 88 D42 -0.05566 0.31517 0.000001000.00000 RFO step: Lambda0=2.162852229D-08 Lambda=-1.73238332D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020212 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.00004 0.00000 -0.00002 -0.00002 2.62535 R2 5.94624 0.00001 0.00000 0.00019 0.00019 5.94642 R3 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62523 0.00002 0.00000 0.00011 0.00011 2.62534 R6 2.03304 0.00001 0.00000 0.00004 0.00004 2.03308 R7 5.94592 0.00003 0.00000 0.00048 0.00048 5.94640 R8 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.62538 0.00003 0.00000 -0.00005 -0.00005 2.62533 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R13 2.62538 -0.00008 0.00000 -0.00013 -0.00013 2.62525 R14 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R15 2.03009 -0.00003 0.00000 -0.00008 -0.00008 2.03001 R16 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00781 0.00003 0.00000 -0.00006 -0.00006 1.00776 A2 2.07689 -0.00002 0.00000 0.00005 0.00005 2.07694 A3 2.07452 0.00002 0.00000 0.00023 0.00023 2.07475 A4 2.45449 -0.00001 0.00000 -0.00022 -0.00022 2.45427 A5 1.69435 0.00001 0.00000 0.00006 0.00006 1.69441 A6 1.98667 -0.00001 0.00000 -0.00004 -0.00004 1.98663 A7 2.10318 -0.00001 0.00000 0.00002 0.00002 2.10320 A8 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A9 2.06268 0.00002 0.00000 0.00012 0.00012 2.06280 A10 1.00783 -0.00003 0.00000 -0.00009 -0.00009 1.00773 A11 2.07698 0.00002 0.00000 0.00010 0.00010 2.07707 A12 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 A13 2.45395 0.00002 0.00000 0.00028 0.00028 2.45424 A14 1.69469 0.00000 0.00000 -0.00026 -0.00026 1.69442 A15 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A16 1.00777 0.00003 0.00000 0.00001 0.00001 1.00778 A17 1.69459 0.00000 0.00000 -0.00009 -0.00009 1.69450 A18 2.45418 0.00000 0.00000 0.00001 0.00001 2.45419 A19 2.07462 0.00002 0.00000 0.00014 0.00014 2.07476 A20 2.07674 -0.00002 0.00000 0.00019 0.00019 2.07694 A21 1.98675 -0.00001 0.00000 -0.00015 -0.00015 1.98660 A22 2.10324 -0.00002 0.00000 -0.00008 -0.00008 2.10316 A23 2.06269 0.00002 0.00000 0.00016 0.00016 2.06285 A24 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06278 A25 1.00769 -0.00001 0.00000 0.00007 0.00007 1.00776 A26 1.69475 -0.00002 0.00000 -0.00034 -0.00034 1.69441 A27 2.45396 0.00002 0.00000 0.00019 0.00019 2.45415 A28 2.07502 -0.00002 0.00000 -0.00019 -0.00019 2.07482 A29 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A30 1.98637 0.00001 0.00000 0.00016 0.00016 1.98654 D1 0.76293 0.00002 0.00000 0.00035 0.00035 0.76328 D2 -2.02388 0.00000 0.00000 -0.00002 -0.00002 -2.02389 D3 3.10270 0.00002 0.00000 0.00007 0.00007 3.10278 D4 0.31590 0.00000 0.00000 -0.00030 -0.00030 0.31560 D5 -0.62542 0.00000 0.00000 0.00048 0.00048 -0.62493 D6 2.87096 -0.00002 0.00000 0.00011 0.00011 2.87107 D7 -3.14147 -0.00001 0.00000 0.00000 0.00000 -3.14147 D8 1.05066 0.00000 0.00000 0.00002 0.00002 1.05068 D9 -1.43533 -0.00001 0.00000 0.00004 0.00004 -1.43529 D10 1.43599 -0.00002 0.00000 -0.00012 -0.00012 1.43587 D11 -0.65507 -0.00001 0.00000 -0.00009 -0.00009 -0.65516 D12 -3.14106 -0.00002 0.00000 -0.00008 -0.00008 -3.14113 D13 -1.05077 0.00000 0.00000 0.00025 0.00025 -1.05053 D14 3.14135 0.00001 0.00000 0.00027 0.00027 -3.14156 D15 0.65537 0.00000 0.00000 0.00029 0.00029 0.65565 D16 -0.76288 0.00000 0.00000 -0.00030 -0.00030 -0.76318 D17 -3.10199 -0.00002 0.00000 -0.00059 -0.00059 -3.10258 D18 0.62569 -0.00002 0.00000 -0.00071 -0.00071 0.62498 D19 2.02396 0.00001 0.00000 0.00004 0.00004 2.02400 D20 -0.31515 -0.00001 0.00000 -0.00024 -0.00024 -0.31540 D21 -2.87066 -0.00001 0.00000 -0.00036 -0.00036 -2.87102 D22 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14148 D23 -1.05091 0.00001 0.00000 0.00032 0.00032 -1.05059 D24 1.43602 -0.00001 0.00000 -0.00022 -0.00022 1.43580 D25 -1.43544 -0.00001 0.00000 0.00002 0.00002 -1.43542 D26 0.65523 0.00001 0.00000 0.00024 0.00024 0.65547 D27 -3.14102 -0.00002 0.00000 -0.00030 -0.00030 -3.14133 D28 1.05073 0.00000 0.00000 -0.00007 -0.00007 1.05066 D29 3.14140 0.00001 0.00000 0.00016 0.00016 3.14155 D30 -0.65485 -0.00001 0.00000 -0.00039 -0.00039 -0.65524 D31 0.76309 0.00001 0.00000 0.00017 0.00017 0.76326 D32 -2.02377 0.00000 0.00000 -0.00002 -0.00002 -2.02379 D33 -0.62548 0.00000 0.00000 0.00040 0.00040 -0.62508 D34 2.87084 -0.00001 0.00000 0.00020 0.00020 2.87105 D35 3.10255 0.00002 0.00000 0.00012 0.00012 3.10267 D36 0.31568 0.00002 0.00000 -0.00007 -0.00007 0.31561 D37 -0.76300 0.00001 0.00000 -0.00015 -0.00015 -0.76315 D38 0.62544 -0.00001 0.00000 -0.00042 -0.00042 0.62501 D39 -3.10207 -0.00001 0.00000 -0.00038 -0.00038 -3.10244 D40 2.02385 0.00002 0.00000 0.00008 0.00008 2.02392 D41 -2.87090 0.00000 0.00000 -0.00020 -0.00020 -2.87110 D42 -0.31522 0.00000 0.00000 -0.00015 -0.00015 -0.31537 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-7.580215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3161 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7434 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.997 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8612 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6317 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.079 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8279 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5032 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1925 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.183 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7443 111.3488 29.3678 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.002 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8806 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6011 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0984 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.819 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7409 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0928 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6141 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8671 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9886 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8326 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.507 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1832 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1893 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7362 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.102 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6017 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8898 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0078 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8109 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7126 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9595 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7719 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0998 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8338 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4941 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9928 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1984 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2381 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2761 135.0765 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5327 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9692 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.205 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0137 180.0 -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5497 21.3673 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7096 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7309 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8493 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9644 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0569 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4767 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9994 180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.213 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2779 58.9374 135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2448 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5417 62.8228 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9674 -180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2023 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9888 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5203 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.722 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9537 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8371 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4872 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7628 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0871 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7166 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8349 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7353 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9579 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4906 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0608 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004081 2.233882 -4.063013 2 6 0 -1.778455 0.863113 -4.077276 3 6 0 -2.471618 0.025351 -3.212638 4 6 0 -1.237958 2.762084 -2.270035 5 6 0 -1.931160 1.924219 -1.405410 6 6 0 -1.705388 0.553469 -1.419499 7 1 0 -1.427885 2.864180 -4.717594 8 1 0 -0.858784 0.503804 -4.504508 9 1 0 -2.850954 2.283426 -0.978301 10 1 0 -0.710044 0.193262 -1.602841 11 1 0 -2.281944 -0.077057 -0.765438 12 1 0 -2.999497 2.593659 -3.879422 13 1 0 -2.251441 -1.027875 -3.218409 14 1 0 -3.494918 0.253358 -2.978463 15 1 0 -0.214668 2.533908 -2.504051 16 1 0 -1.458099 3.815310 -2.263806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389287 0.000000 3 C 2.412330 1.389214 0.000000 4 C 2.020078 2.676630 3.146446 0.000000 5 C 2.676577 2.878912 2.676540 1.389289 0.000000 6 C 3.146613 2.676751 2.020239 2.412443 1.389290 7 H 1.075990 2.130065 3.378346 2.457039 3.479565 8 H 2.121271 1.075837 2.121103 3.199448 3.573790 9 H 3.199234 3.573680 3.199228 2.121190 1.075859 10 H 3.448348 2.777234 2.392234 2.706046 2.127514 11 H 4.036292 3.479323 2.456675 3.378526 2.130192 12 H 1.074243 2.127177 2.705450 2.391968 2.776730 13 H 3.378402 2.130070 1.076010 4.036130 3.479139 14 H 2.705794 2.127307 1.074229 3.448108 2.776979 15 H 2.392149 2.777053 3.448010 1.074221 2.127223 16 H 2.456859 3.479478 4.036247 1.076005 2.129990 6 7 8 9 10 6 C 0.000000 7 H 4.036561 0.000000 8 H 3.199451 2.437346 0.000000 9 H 2.121256 4.042859 4.423791 0.000000 10 H 1.074278 4.165427 2.922025 3.056523 0.000000 11 H 1.076000 4.999983 4.042701 2.437409 1.801440 12 H 3.447943 1.801577 3.056285 2.921439 4.023223 13 H 2.456604 4.251340 2.437126 4.042551 2.545022 14 H 2.392249 3.756807 3.056262 2.921732 3.106682 15 H 2.705667 2.545731 2.921992 3.056249 2.556599 16 H 3.378403 2.631850 4.043018 2.437054 3.757086 11 12 13 14 15 11 H 0.000000 12 H 4.164673 0.000000 13 H 2.630980 3.756599 0.000000 14 H 2.545184 2.556204 1.801491 0.000000 15 H 3.756800 3.106523 4.164739 4.023185 0.000000 16 H 4.251394 2.545300 4.999710 4.164958 1.801618 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 0.977568 -1.205671 0.256666 2 6 0 1.412481 0.000810 -0.277536 3 6 0 0.976196 1.206658 0.256788 4 6 0 -0.976172 -1.206772 -0.256767 5 6 0 -1.412405 -0.000826 0.277571 6 6 0 -0.977681 1.205670 -0.256758 7 1 0 1.302128 -2.124934 -0.198713 8 1 0 1.804368 0.001189 -1.279458 9 1 0 -1.804126 -0.001132 1.279582 10 1 0 -0.823638 1.278048 -1.317468 11 1 0 -1.301631 2.125029 0.198887 12 1 0 0.823445 -1.277554 1.317363 13 1 0 1.299114 2.126405 -0.198829 14 1 0 0.822133 1.278650 1.317472 15 1 0 -0.822199 -1.278551 -1.317469 16 1 0 -1.299522 -2.126364 0.198843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906691 4.0343878 2.4718488 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03224 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20686 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41871 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57355 0.88002 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98261 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12128 1.14697 1.20030 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48839 1.61269 1.62737 1.67700 Alpha virt. eigenvalues -- 1.77731 1.95860 2.00065 2.28255 2.30816 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373274 0.438361 -0.112862 0.093411 -0.055849 -0.018455 2 C 0.438361 5.303815 0.438498 -0.055846 -0.052695 -0.055820 3 C -0.112862 0.438498 5.373317 -0.018463 -0.055851 0.093227 4 C 0.093411 -0.055846 -0.018463 5.373309 0.438352 -0.112834 5 C -0.055849 -0.052695 -0.055851 0.438352 5.303803 0.438520 6 C -0.018455 -0.055820 0.093227 -0.112834 0.438520 5.373233 7 H 0.387647 -0.044488 0.003387 -0.010560 0.001084 0.000187 8 H -0.042381 0.407703 -0.042401 0.000216 0.000009 0.000219 9 H 0.000217 0.000010 0.000218 -0.042398 0.407700 -0.042382 10 H 0.000460 -0.006384 -0.021005 0.000555 -0.049689 0.397073 11 H 0.000187 0.001086 -0.010562 0.003385 -0.044479 0.387623 12 H 0.397082 -0.049747 0.000558 -0.021034 -0.006392 0.000461 13 H 0.003387 -0.044493 0.387636 0.000187 0.001086 -0.010566 14 H 0.000554 -0.049717 0.397089 0.000460 -0.006392 -0.021007 15 H -0.021016 -0.006386 0.000461 0.397080 -0.049732 0.000557 16 H -0.010569 0.001085 0.000187 0.387645 -0.044506 0.003387 7 8 9 10 11 12 1 C 0.387647 -0.042381 0.000217 0.000460 0.000187 0.397082 2 C -0.044488 0.407703 0.000010 -0.006384 0.001086 -0.049747 3 C 0.003387 -0.042401 0.000218 -0.021005 -0.010562 0.000558 4 C -0.010560 0.000216 -0.042398 0.000555 0.003385 -0.021034 5 C 0.001084 0.000009 0.407700 -0.049689 -0.044479 -0.006392 6 C 0.000187 0.000219 -0.042382 0.397073 0.387623 0.000461 7 H 0.471748 -0.002380 -0.000016 -0.000011 0.000000 -0.024061 8 H -0.002380 0.468762 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468758 0.002273 -0.002379 0.000398 10 H -0.000011 0.000397 0.002273 0.474375 -0.024086 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024086 0.471779 -0.000011 12 H -0.024061 0.002275 0.000398 -0.000005 -0.000011 0.474421 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002275 0.000398 0.000959 -0.000564 0.001855 15 H -0.000563 0.000398 0.002275 0.001853 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002381 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000554 -0.021016 -0.010569 2 C -0.044493 -0.049717 -0.006386 0.001085 3 C 0.387636 0.397089 0.000461 0.000187 4 C 0.000187 0.000460 0.397080 0.387645 5 C 0.001086 -0.006392 -0.049732 -0.044506 6 C -0.010566 -0.021007 0.000557 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002381 10 H -0.000564 0.000959 0.001853 -0.000042 11 H -0.000293 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000960 -0.000563 13 H 0.471784 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474383 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474374 -0.024055 16 H 0.000000 -0.000011 -0.024055 0.471770 Mulliken atomic charges: 1 1 C -0.433448 2 C -0.224982 3 C -0.433433 4 C -0.433465 5 C -0.224970 6 C -0.433423 7 H 0.218422 8 H 0.207315 9 H 0.207320 10 H 0.223842 11 H 0.218435 12 H 0.223845 13 H 0.218425 14 H 0.223842 15 H 0.223852 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008818 2 C -0.017667 3 C 0.008834 4 C 0.008810 5 C -0.017649 6 C 0.008854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3767 YY= -35.6424 ZZ= -36.8761 XY= -0.0054 XZ= -2.0252 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3227 ZZ= 2.0889 XY= -0.0054 XZ= -2.0252 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.0056 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0052 XXZ= -0.0009 XZZ= -0.0008 YZZ= 0.0020 YYZ= -0.0007 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5945 YYYY= -308.2415 ZZZZ= -86.4914 XXXY= -0.0366 XXXZ= -13.2341 YYYX= -0.0155 YYYZ= -0.0097 ZZZX= -2.6514 ZZZY= -0.0025 XXYY= -111.4823 XXZZ= -73.4531 YYZZ= -68.8213 XXYZ= -0.0038 YYXZ= -4.0281 ZZXY= 0.0005 N-N= 2.317662471756D+02 E-N=-1.001873520840D+03 KE= 2.312270788665D+02 1|1|UNPC-CHWS-279|FTS|RHF|3-21G|C6H10|LL4010|29-Nov-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.004080 774,2.2338816644,-4.0630131568|C,-1.7784552186,0.8631125486,-4.0772755 023|C,-2.4716179632,0.0253514705,-3.2126379285|C,-1.2379577669,2.76208 38623,-2.270034628|C,-1.9311604343,1.9242189115,-1.4054096741|C,-1.705 3878979,0.5534694049,-1.4194987893|H,-1.4278849529,2.8641802558,-4.717 5935443|H,-0.8587842132,0.50380403,-4.5045077221|H,-2.8509539729,2.283 4262812,-0.9783011917|H,-0.7100441213,0.1932617795,-1.6028412381|H,-2. 2819440145,-0.0770569719,-0.7654376798|H,-2.999496896,2.5936592139,-3. 8794215235|H,-2.2514405007,-1.0278748972,-3.2184093202|H,-3.4949184101 ,0.253357523,-2.9784628155|H,-0.2146679375,2.5339079865,-2.5040506267| H,-1.4580990159,3.815309867,-2.2638058191||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6193224|RMSD=9.858e-009|RMSF=2.166e-005|Dipole=-0.0000 526,-0.0002209,0.000134|Quadrupole=1.0825313,1.9407051,-3.0232363,-0.5 264593,-2.1283302,-1.6650616|PG=C01 [X(C6H10)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:08:39 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\1-5-HEXADIENE_ANTI_DUAL4.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.004080774,2.2338816644,-4.0630131568 C,0,-1.7784552186,0.8631125486,-4.0772755023 C,0,-2.4716179632,0.0253514705,-3.2126379285 C,0,-1.2379577669,2.7620838623,-2.270034628 C,0,-1.9311604343,1.9242189115,-1.4054096741 C,0,-1.7053878979,0.5534694049,-1.4194987893 H,0,-1.4278849529,2.8641802558,-4.7175935443 H,0,-0.8587842132,0.50380403,-4.5045077221 H,0,-2.8509539729,2.2834262812,-0.9783011917 H,0,-0.7100441213,0.1932617795,-1.6028412381 H,0,-2.2819440145,-0.0770569719,-0.7654376798 H,0,-2.999496896,2.5936592139,-3.8794215235 H,0,-2.2514405007,-1.0278748972,-3.2184093202 H,0,-3.4949184101,0.253357523,-2.9784628155 H,0,-0.2146679375,2.5339079865,-2.5040506267 H,0,-1.4580990159,3.815309867,-2.2638058191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1464 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7434 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.997 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8612 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6317 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.079 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8279 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5032 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1925 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.183 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7443 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.002 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8806 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6011 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0984 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.819 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7409 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0928 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6141 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8671 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9886 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8326 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.507 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1832 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1893 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7362 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.102 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6017 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8898 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0078 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8109 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7126 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9595 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7719 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0998 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8338 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4941 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9928 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1984 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2381 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2761 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5327 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9692 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.205 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9863 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5497 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7096 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7309 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8493 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9644 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0569 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4767 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9994 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.213 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2779 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2448 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5417 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9674 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2023 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9888 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5203 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.722 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9537 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8371 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4872 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7628 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0871 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7166 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8349 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7353 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9579 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4906 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0608 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 -2.004081 2.233882 -4.063013 2 6 0 -1.778455 0.863113 -4.077276 3 6 0 -2.471618 0.025351 -3.212638 4 6 0 -1.237958 2.762084 -2.270035 5 6 0 -1.931160 1.924219 -1.405410 6 6 0 -1.705388 0.553469 -1.419499 7 1 0 -1.427885 2.864180 -4.717594 8 1 0 -0.858784 0.503804 -4.504508 9 1 0 -2.850954 2.283426 -0.978301 10 1 0 -0.710044 0.193262 -1.602841 11 1 0 -2.281944 -0.077057 -0.765438 12 1 0 -2.999497 2.593659 -3.879422 13 1 0 -2.251441 -1.027875 -3.218409 14 1 0 -3.494918 0.253358 -2.978463 15 1 0 -0.214668 2.533908 -2.504051 16 1 0 -1.458099 3.815310 -2.263806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389287 0.000000 3 C 2.412330 1.389214 0.000000 4 C 2.020078 2.676630 3.146446 0.000000 5 C 2.676577 2.878912 2.676540 1.389289 0.000000 6 C 3.146613 2.676751 2.020239 2.412443 1.389290 7 H 1.075990 2.130065 3.378346 2.457039 3.479565 8 H 2.121271 1.075837 2.121103 3.199448 3.573790 9 H 3.199234 3.573680 3.199228 2.121190 1.075859 10 H 3.448348 2.777234 2.392234 2.706046 2.127514 11 H 4.036292 3.479323 2.456675 3.378526 2.130192 12 H 1.074243 2.127177 2.705450 2.391968 2.776730 13 H 3.378402 2.130070 1.076010 4.036130 3.479139 14 H 2.705794 2.127307 1.074229 3.448108 2.776979 15 H 2.392149 2.777053 3.448010 1.074221 2.127223 16 H 2.456859 3.479478 4.036247 1.076005 2.129990 6 7 8 9 10 6 C 0.000000 7 H 4.036561 0.000000 8 H 3.199451 2.437346 0.000000 9 H 2.121256 4.042859 4.423791 0.000000 10 H 1.074278 4.165427 2.922025 3.056523 0.000000 11 H 1.076000 4.999983 4.042701 2.437409 1.801440 12 H 3.447943 1.801577 3.056285 2.921439 4.023223 13 H 2.456604 4.251340 2.437126 4.042551 2.545022 14 H 2.392249 3.756807 3.056262 2.921732 3.106682 15 H 2.705667 2.545731 2.921992 3.056249 2.556599 16 H 3.378403 2.631850 4.043018 2.437054 3.757086 11 12 13 14 15 11 H 0.000000 12 H 4.164673 0.000000 13 H 2.630980 3.756599 0.000000 14 H 2.545184 2.556204 1.801491 0.000000 15 H 3.756800 3.106523 4.164739 4.023185 0.000000 16 H 4.251394 2.545300 4.999710 4.164958 1.801618 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 0.977568 -1.205671 0.256666 2 6 0 1.412481 0.000810 -0.277536 3 6 0 0.976196 1.206658 0.256788 4 6 0 -0.976172 -1.206772 -0.256767 5 6 0 -1.412405 -0.000826 0.277571 6 6 0 -0.977681 1.205670 -0.256758 7 1 0 1.302128 -2.124934 -0.198713 8 1 0 1.804368 0.001189 -1.279458 9 1 0 -1.804126 -0.001132 1.279582 10 1 0 -0.823638 1.278048 -1.317468 11 1 0 -1.301631 2.125029 0.198887 12 1 0 0.823445 -1.277554 1.317363 13 1 0 1.299114 2.126405 -0.198829 14 1 0 0.822133 1.278650 1.317472 15 1 0 -0.822199 -1.278551 -1.317469 16 1 0 -1.299522 -2.126364 0.198843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906691 4.0343878 2.4718488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7662471756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\1-5-HEXADIENE_ANTI_DUAL4.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322389 A.U. after 1 cycles Convg = 0.3084D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.51D-11 2.17D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D-12 4.66D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-14 7.40D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03224 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20686 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41871 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57355 0.88002 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98261 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12128 1.14697 1.20030 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48839 1.61269 1.62737 1.67700 Alpha virt. eigenvalues -- 1.77731 1.95860 2.00065 2.28255 2.30816 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373274 0.438361 -0.112862 0.093411 -0.055849 -0.018455 2 C 0.438361 5.303815 0.438498 -0.055846 -0.052695 -0.055820 3 C -0.112862 0.438498 5.373317 -0.018463 -0.055851 0.093227 4 C 0.093411 -0.055846 -0.018463 5.373309 0.438352 -0.112834 5 C -0.055849 -0.052695 -0.055851 0.438352 5.303803 0.438520 6 C -0.018455 -0.055820 0.093227 -0.112834 0.438520 5.373233 7 H 0.387647 -0.044488 0.003387 -0.010560 0.001084 0.000187 8 H -0.042381 0.407704 -0.042401 0.000216 0.000009 0.000219 9 H 0.000217 0.000010 0.000218 -0.042398 0.407700 -0.042382 10 H 0.000460 -0.006384 -0.021005 0.000555 -0.049689 0.397073 11 H 0.000187 0.001086 -0.010562 0.003385 -0.044479 0.387623 12 H 0.397082 -0.049747 0.000558 -0.021034 -0.006392 0.000461 13 H 0.003387 -0.044493 0.387636 0.000187 0.001086 -0.010566 14 H 0.000554 -0.049717 0.397089 0.000460 -0.006392 -0.021007 15 H -0.021016 -0.006386 0.000461 0.397080 -0.049732 0.000557 16 H -0.010569 0.001085 0.000187 0.387645 -0.044506 0.003387 7 8 9 10 11 12 1 C 0.387647 -0.042381 0.000217 0.000460 0.000187 0.397082 2 C -0.044488 0.407704 0.000010 -0.006384 0.001086 -0.049747 3 C 0.003387 -0.042401 0.000218 -0.021005 -0.010562 0.000558 4 C -0.010560 0.000216 -0.042398 0.000555 0.003385 -0.021034 5 C 0.001084 0.000009 0.407700 -0.049689 -0.044479 -0.006392 6 C 0.000187 0.000219 -0.042382 0.397073 0.387623 0.000461 7 H 0.471748 -0.002380 -0.000016 -0.000011 0.000000 -0.024061 8 H -0.002380 0.468762 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468758 0.002273 -0.002379 0.000398 10 H -0.000011 0.000397 0.002273 0.474375 -0.024086 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024086 0.471779 -0.000011 12 H -0.024061 0.002275 0.000398 -0.000005 -0.000011 0.474421 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002275 0.000398 0.000959 -0.000564 0.001855 15 H -0.000563 0.000398 0.002275 0.001853 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002381 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000554 -0.021016 -0.010569 2 C -0.044493 -0.049717 -0.006386 0.001085 3 C 0.387636 0.397089 0.000461 0.000187 4 C 0.000187 0.000460 0.397080 0.387645 5 C 0.001086 -0.006392 -0.049732 -0.044506 6 C -0.010566 -0.021007 0.000557 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002381 10 H -0.000564 0.000959 0.001853 -0.000042 11 H -0.000293 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000960 -0.000563 13 H 0.471784 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474383 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474374 -0.024055 16 H 0.000000 -0.000011 -0.024055 0.471770 Mulliken atomic charges: 1 1 C -0.433448 2 C -0.224982 3 C -0.433433 4 C -0.433465 5 C -0.224970 6 C -0.433423 7 H 0.218422 8 H 0.207315 9 H 0.207320 10 H 0.223842 11 H 0.218435 12 H 0.223845 13 H 0.218425 14 H 0.223842 15 H 0.223852 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008818 2 C -0.017667 3 C 0.008834 4 C 0.008810 5 C -0.017649 6 C 0.008854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084332 2 C -0.212613 3 C 0.084256 4 C 0.084208 5 C -0.212562 6 C 0.084271 7 H 0.018013 8 H 0.027444 9 H 0.027443 10 H -0.009706 11 H 0.018038 12 H -0.009742 13 H 0.018038 14 H -0.009721 15 H -0.009712 16 H 0.018015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092602 2 C -0.185170 3 C 0.092572 4 C 0.092511 5 C -0.185119 6 C 0.092603 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3767 YY= -35.6424 ZZ= -36.8761 XY= -0.0054 XZ= -2.0252 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3227 ZZ= 2.0889 XY= -0.0054 XZ= -2.0252 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.0056 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0052 XXZ= -0.0009 XZZ= -0.0008 YZZ= 0.0020 YYZ= -0.0007 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5945 YYYY= -308.2415 ZZZZ= -86.4914 XXXY= -0.0366 XXXZ= -13.2341 YYYX= -0.0155 YYYZ= -0.0097 ZZZX= -2.6514 ZZZY= -0.0025 XXYY= -111.4823 XXZZ= -73.4531 YYZZ= -68.8213 XXYZ= -0.0038 YYXZ= -4.0281 ZZXY= 0.0005 N-N= 2.317662471756D+02 E-N=-1.001873521050D+03 KE= 2.312270789340D+02 Exact polarizability: 64.160 -0.006 70.934 -5.806 -0.005 49.763 Approx polarizability: 63.872 -0.005 69.182 -7.399 -0.006 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8631 -4.2762 -2.9758 -0.3974 0.0007 0.0007 Low frequencies --- 0.0009 209.5135 396.1699 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8631 209.5134 396.1699 Red. masses -- 9.8852 2.2189 6.7680 Frc consts -- 3.8958 0.0574 0.6259 IR Inten -- 5.8711 1.5765 0.0000 Raman Activ -- 0.0001 0.0000 16.8808 Depolar (P) -- 0.3252 0.7500 0.3850 Depolar (U) -- 0.4908 0.8571 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 10 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2801 421.9848 497.0338 Red. masses -- 4.3764 1.9981 1.8039 Frc consts -- 0.4533 0.2096 0.2626 IR Inten -- 0.0002 6.3640 0.0000 Raman Activ -- 17.2074 0.0004 3.8806 Depolar (P) -- 0.7500 0.7446 0.5419 Depolar (U) -- 0.8571 0.8536 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 6 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 12 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.0947 574.8277 876.2511 Red. masses -- 1.5774 2.6370 1.6020 Frc consts -- 0.2592 0.5134 0.7247 IR Inten -- 1.2923 0.0000 171.0639 Raman Activ -- 0.0000 36.2332 0.0567 Depolar (P) -- 0.5722 0.7495 0.7215 Depolar (U) -- 0.7279 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 6 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.36 0.00 -0.19 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.34 -0.03 -0.10 12 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 13 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 14 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6970 905.4355 909.7398 Red. masses -- 1.3926 1.1816 1.1448 Frc consts -- 0.6306 0.5708 0.5582 IR Inten -- 1.0014 30.1875 0.0003 Raman Activ -- 9.6926 0.0000 0.7389 Depolar (P) -- 0.7220 0.7344 0.7500 Depolar (U) -- 0.8385 0.8469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 2 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.28 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 8 1 0.39 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 -0.44 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 10 1 0.15 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 11 1 -0.33 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 12 1 -0.13 0.05 -0.03 0.18 0.03 0.05 0.29 -0.20 0.07 13 1 0.28 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 14 1 -0.13 -0.05 -0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 15 1 0.15 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.33 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.2247 1087.1875 1097.1524 Red. masses -- 1.2973 1.9472 1.2731 Frc consts -- 0.7940 1.3561 0.9029 IR Inten -- 3.4817 0.0000 38.3503 Raman Activ -- 0.0000 36.5014 0.0000 Depolar (P) -- 0.2530 0.1282 0.6236 Depolar (U) -- 0.4038 0.2273 0.7682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 9 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 10 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 11 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 13 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 14 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 15 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 1 0.02 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5348 1135.3611 1137.4458 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7605 1.2933 0.7822 IR Inten -- 0.0002 4.2908 2.7778 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.5586 0.6152 Depolar (U) -- 0.8571 0.7168 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.10 -0.32 -0.27 0.10 -0.23 -0.12 0.05 8 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 10 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 11 1 0.26 0.16 -0.10 -0.32 -0.27 0.10 -0.23 -0.12 0.05 12 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 13 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 14 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 15 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 16 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0259 1222.0331 1247.4919 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9962 12.6584 7.7106 Depolar (P) -- 0.6654 0.0866 0.7500 Depolar (U) -- 0.7991 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 10 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 11 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 13 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.06 0.09 14 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 15 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 16 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2697 1367.9214 1391.5410 Red. masses -- 1.3422 1.4593 1.8713 Frc consts -- 1.2700 1.6089 2.1349 IR Inten -- 6.2063 2.9418 0.0000 Raman Activ -- 0.0000 0.0000 23.8857 Depolar (P) -- 0.1564 0.4726 0.2110 Depolar (U) -- 0.2705 0.6418 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.9476 1414.4283 1575.2598 Red. masses -- 1.3654 1.9614 1.4005 Frc consts -- 1.6038 2.3120 2.0476 IR Inten -- 0.0000 1.1735 4.9048 Raman Activ -- 26.0974 0.0002 0.0000 Depolar (P) -- 0.7500 0.4063 0.2811 Depolar (U) -- 0.8571 0.5778 0.4388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9751 1677.7025 1679.4197 Red. masses -- 1.2439 1.4323 1.2232 Frc consts -- 1.8902 2.3753 2.0326 IR Inten -- 0.0000 0.1994 11.5134 Raman Activ -- 18.2879 0.0081 0.0003 Depolar (P) -- 0.7500 0.7490 0.7493 Depolar (U) -- 0.8571 0.8565 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 10 1 0.08 -0.26 -0.02 0.10 -0.33 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 12 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 14 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 -0.07 -0.32 0.05 15 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.09 -0.30 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6792 1731.9876 3299.1204 Red. masses -- 1.2186 2.5177 1.0604 Frc consts -- 2.0281 4.4499 6.8001 IR Inten -- 0.0003 0.0000 18.9005 Raman Activ -- 18.7617 3.3096 0.2777 Depolar (P) -- 0.7470 0.7500 0.7309 Depolar (U) -- 0.8552 0.8571 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.01 0.03 0.01 4 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.01 -0.03 0.01 7 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.10 0.29 0.15 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 10 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.12 0.35 0.18 12 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.23 13 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.12 -0.34 0.18 14 1 0.08 0.33 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.28 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.23 16 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.10 -0.30 0.15 34 35 36 A A A Frequencies -- 3299.6043 3303.9399 3305.9768 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8389 6.8071 IR Inten -- 0.1061 0.0105 42.1881 Raman Activ -- 48.4649 149.4823 0.0291 Depolar (P) -- 0.7500 0.2672 0.3881 Depolar (U) -- 0.8571 0.4217 0.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 0.11 -0.31 -0.16 8 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 10 1 -0.05 -0.01 0.30 0.04 0.01 -0.23 -0.05 -0.02 0.33 11 1 0.10 -0.30 -0.16 -0.10 0.29 0.15 0.11 -0.30 -0.16 12 1 0.06 0.01 -0.34 -0.04 -0.01 0.23 -0.06 -0.02 0.34 13 1 0.10 0.29 -0.15 0.11 0.30 -0.16 -0.11 -0.31 0.16 14 1 -0.05 0.01 0.30 -0.04 0.01 0.24 0.05 -0.02 -0.33 15 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 0.06 -0.02 -0.33 16 1 -0.12 -0.34 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8828 3319.4613 3372.4408 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0508 7.0353 7.4691 IR Inten -- 26.5348 0.0304 6.2239 Raman Activ -- 0.3863 319.2960 0.0466 Depolar (P) -- 0.1247 0.1419 0.6248 Depolar (U) -- 0.2217 0.2485 0.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 9 1 -0.24 0.00 0.59 0.20 0.00 -0.50 0.00 0.00 0.00 10 1 0.04 0.01 -0.22 -0.04 -0.01 0.25 -0.06 -0.03 0.37 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 12 1 0.03 0.01 -0.20 0.04 0.02 -0.27 -0.06 -0.03 0.35 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 14 1 0.03 -0.01 -0.20 0.04 -0.02 -0.27 0.06 -0.03 -0.36 15 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.35 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 40 41 42 A A A Frequencies -- 3378.0609 3378.4589 3382.9690 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4889 7.4993 IR Inten -- 0.0086 0.0181 43.2869 Raman Activ -- 123.4436 94.3875 0.0548 Depolar (P) -- 0.6467 0.7445 0.7341 Depolar (U) -- 0.7854 0.8535 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.01 0.02 0.03 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.02 0.04 4 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.01 -0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 0.03 0.05 0.01 -0.02 -0.03 -0.01 0.02 0.04 7 1 -0.11 0.34 0.16 0.07 -0.21 -0.10 0.09 -0.28 -0.13 8 1 -0.06 0.00 0.15 -0.01 0.00 0.04 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.01 0.00 -0.03 0.06 0.00 -0.16 10 1 0.07 0.03 -0.41 -0.04 -0.02 0.30 0.05 0.03 -0.35 11 1 0.11 -0.33 -0.16 -0.08 0.22 0.11 0.09 -0.26 -0.12 12 1 -0.07 -0.03 0.42 0.04 0.02 -0.29 0.06 0.03 -0.37 13 1 -0.07 -0.21 0.10 -0.11 -0.34 0.16 0.09 0.27 -0.13 14 1 -0.04 0.02 0.25 -0.07 0.03 0.45 0.06 -0.03 -0.36 15 1 0.05 -0.02 -0.28 0.07 -0.03 -0.43 0.06 -0.03 -0.37 16 1 0.08 0.23 -0.11 0.11 0.32 -0.15 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13250 447.33954 730.11796 X 0.99990 -0.00034 -0.01383 Y 0.00034 1.00000 -0.00002 Z 0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59067 4.03439 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400716.3 (Joules/Mol) 95.77349 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 570.00 603.25 607.14 715.12 (Kelvin) 759.81 827.05 1260.73 1261.37 1302.72 1308.91 1466.44 1564.22 1578.56 1593.49 1633.53 1636.53 1676.21 1758.23 1794.86 1823.32 1968.13 2002.11 2031.48 2035.04 2266.44 2310.64 2413.84 2416.31 2418.12 2491.94 4746.69 4747.39 4753.63 4756.56 4772.25 4775.96 4852.18 4860.27 4860.84 4867.33 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811517D-57 -57.090702 -131.456200 Total V=0 0.129321D+14 13.111670 30.190737 Vib (Bot) 0.216456D-69 -69.664631 -160.408741 Vib (Bot) 1 0.948173D+00 -0.023112 -0.053218 Vib (Bot) 2 0.451157D+00 -0.345673 -0.795941 Vib (Bot) 3 0.419018D+00 -0.377767 -0.869841 Vib (Bot) 4 0.415472D+00 -0.381459 -0.878341 Vib (Bot) 5 0.331537D+00 -0.479467 -1.104015 Vib (Bot) 6 0.303379D+00 -0.518015 -1.192774 Vib (Bot) 7 0.266464D+00 -0.574362 -1.322517 Vib (V=0) 0.344939D+01 0.537742 1.238197 Vib (V=0) 1 0.157193D+01 0.196433 0.452304 Vib (V=0) 2 0.117346D+01 0.069467 0.159953 Vib (V=0) 3 0.115236D+01 0.061589 0.141814 Vib (V=0) 4 0.115009D+01 0.060732 0.139840 Vib (V=0) 5 0.109993D+01 0.041365 0.095247 Vib (V=0) 6 0.108484D+01 0.035366 0.081433 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108131 11.761906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025079 -0.000008398 -0.000001139 2 6 0.000046262 -0.000020886 0.000011846 3 6 -0.000004722 -0.000070167 -0.000023033 4 6 -0.000015668 0.000000608 0.000010786 5 6 -0.000015740 -0.000053521 0.000020682 6 6 -0.000008008 0.000028830 0.000021956 7 1 -0.000009589 0.000021973 0.000008562 8 1 0.000014704 0.000007715 -0.000008625 9 1 0.000000654 -0.000012435 0.000002185 10 1 -0.000020885 0.000034007 -0.000013732 11 1 0.000009142 0.000016025 0.000019343 12 1 0.000004145 0.000023604 -0.000012427 13 1 -0.000025054 0.000003841 -0.000022349 14 1 -0.000001797 0.000011883 0.000018515 15 1 0.000017011 0.000017543 -0.000016951 16 1 0.000034623 -0.000000621 -0.000015617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070167 RMS 0.000021657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078632 RMS 0.000017427 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27696 0.00751 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02692 0.02835 0.02949 Eigenvalues --- 0.03104 0.03643 0.03930 0.04886 0.05162 Eigenvalues --- 0.05729 0.07223 0.07927 0.08184 0.08290 Eigenvalues --- 0.08513 0.08842 0.09577 0.14241 0.14942 Eigenvalues --- 0.15549 0.16617 0.29220 0.38966 0.39052 Eigenvalues --- 0.39057 0.39121 0.39255 0.39438 0.39645 Eigenvalues --- 0.39757 0.39762 0.39918 0.46509 0.47696 Eigenvalues --- 0.53302 0.59834 Eigenvectors required to have negative eigenvalues: A10 A25 A1 A16 R10 1 -0.25438 -0.25438 0.25431 0.25430 0.24278 R1 R13 R5 A2 A20 1 0.24275 -0.24267 -0.24267 -0.15540 -0.15533 Angle between quadratic step and forces= 63.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022360 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.00004 0.00000 -0.00004 -0.00004 2.62534 R2 5.94624 0.00001 0.00000 0.00010 0.00010 5.94634 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62523 0.00002 0.00000 0.00010 0.00010 2.62534 R6 2.03304 0.00001 0.00000 0.00003 0.00003 2.03306 R7 5.94592 0.00003 0.00000 0.00042 0.00042 5.94634 R8 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.62538 0.00003 0.00000 -0.00004 -0.00004 2.62534 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R14 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R16 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 1.00781 0.00003 0.00000 -0.00003 -0.00003 1.00778 A2 2.07689 -0.00002 0.00000 0.00019 0.00019 2.07708 A3 2.07452 0.00002 0.00000 0.00022 0.00022 2.07474 A4 2.45449 -0.00001 0.00000 -0.00015 -0.00015 2.45433 A5 1.69435 0.00001 0.00000 0.00002 0.00002 1.69437 A6 1.98667 -0.00001 0.00000 -0.00016 -0.00016 1.98651 A7 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 A8 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A9 2.06268 0.00002 0.00000 0.00015 0.00015 2.06283 A10 1.00783 -0.00003 0.00000 -0.00005 -0.00005 1.00778 A11 2.07698 0.00002 0.00000 0.00010 0.00010 2.07708 A12 2.07486 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A13 2.45395 0.00002 0.00000 0.00038 0.00038 2.45433 A14 1.69469 0.00000 0.00000 -0.00031 -0.00031 1.69437 A15 1.98652 -0.00001 0.00000 0.00000 0.00000 1.98651 A16 1.00777 0.00003 0.00000 0.00001 0.00001 1.00778 A17 1.69459 0.00000 0.00000 -0.00022 -0.00022 1.69437 A18 2.45418 0.00000 0.00000 0.00015 0.00015 2.45433 A19 2.07462 0.00002 0.00000 0.00012 0.00012 2.07474 A20 2.07674 -0.00002 0.00000 0.00033 0.00033 2.07707 A21 1.98675 -0.00001 0.00000 -0.00024 -0.00024 1.98651 A22 2.10324 -0.00002 0.00000 -0.00010 -0.00010 2.10314 A23 2.06269 0.00002 0.00000 0.00014 0.00014 2.06283 A24 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A25 1.00769 -0.00001 0.00000 0.00010 0.00010 1.00778 A26 1.69475 -0.00002 0.00000 -0.00038 -0.00038 1.69437 A27 2.45396 0.00002 0.00000 0.00037 0.00037 2.45433 A28 2.07502 -0.00002 0.00000 -0.00027 -0.00027 2.07474 A29 2.07708 0.00001 0.00000 0.00000 0.00000 2.07708 A30 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 D1 0.76293 0.00002 0.00000 0.00023 0.00023 0.76316 D2 -2.02388 0.00000 0.00000 -0.00008 -0.00008 -2.02396 D3 3.10270 0.00002 0.00000 -0.00002 -0.00002 3.10268 D4 0.31590 0.00000 0.00000 -0.00034 -0.00034 0.31556 D5 -0.62542 0.00000 0.00000 0.00039 0.00039 -0.62503 D6 2.87096 -0.00002 0.00000 0.00007 0.00007 2.87103 D7 -3.14147 -0.00001 0.00000 -0.00012 -0.00012 -3.14159 D8 1.05066 0.00000 0.00000 -0.00002 -0.00002 1.05064 D9 -1.43533 -0.00001 0.00000 -0.00019 -0.00019 -1.43552 D10 1.43599 -0.00002 0.00000 -0.00047 -0.00047 1.43552 D11 -0.65507 -0.00001 0.00000 -0.00036 -0.00036 -0.65543 D12 -3.14106 -0.00002 0.00000 -0.00054 -0.00054 -3.14159 D13 -1.05077 0.00000 0.00000 0.00014 0.00014 -1.05064 D14 3.14135 0.00001 0.00000 0.00024 0.00024 -3.14159 D15 0.65537 0.00000 0.00000 0.00007 0.00007 0.65543 D16 -0.76288 0.00000 0.00000 -0.00028 -0.00028 -0.76316 D17 -3.10199 -0.00002 0.00000 -0.00069 -0.00069 -3.10268 D18 0.62569 -0.00002 0.00000 -0.00066 -0.00066 0.62503 D19 2.02396 0.00001 0.00000 0.00000 0.00000 2.02396 D20 -0.31515 -0.00001 0.00000 -0.00041 -0.00041 -0.31556 D21 -2.87066 -0.00001 0.00000 -0.00038 -0.00038 -2.87103 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -1.05091 0.00001 0.00000 0.00028 0.00028 -1.05064 D24 1.43602 -0.00001 0.00000 -0.00050 -0.00050 1.43552 D25 -1.43544 -0.00001 0.00000 -0.00008 -0.00008 -1.43552 D26 0.65523 0.00001 0.00000 0.00021 0.00021 0.65543 D27 -3.14102 -0.00002 0.00000 -0.00057 -0.00057 -3.14159 D28 1.05073 0.00000 0.00000 -0.00009 -0.00009 1.05064 D29 3.14140 0.00001 0.00000 0.00020 0.00020 -3.14159 D30 -0.65485 -0.00001 0.00000 -0.00058 -0.00058 -0.65543 D31 0.76309 0.00001 0.00000 0.00007 0.00007 0.76316 D32 -2.02377 0.00000 0.00000 -0.00019 -0.00019 -2.02396 D33 -0.62548 0.00000 0.00000 0.00044 0.00044 -0.62503 D34 2.87084 -0.00001 0.00000 0.00019 0.00019 2.87103 D35 3.10255 0.00002 0.00000 0.00014 0.00014 3.10268 D36 0.31568 0.00002 0.00000 -0.00012 -0.00012 0.31556 D37 -0.76300 0.00001 0.00000 -0.00016 -0.00016 -0.76316 D38 0.62544 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D39 -3.10207 -0.00001 0.00000 -0.00062 -0.00062 -3.10268 D40 2.02385 0.00002 0.00000 0.00011 0.00011 2.02396 D41 -2.87090 0.00000 0.00000 -0.00013 -0.00013 -2.87103 D42 -0.31522 0.00000 0.00000 -0.00034 -0.00034 -0.31556 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.903736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7434 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.997 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6317 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.079 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8279 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5032 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1925 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.183 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7443 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.002 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8806 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6011 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0984 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.819 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7409 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0928 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6141 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8671 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9886 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8326 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.507 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1832 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1893 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7362 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.102 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6017 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8898 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0078 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9595 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7719 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0998 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8338 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4941 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9928 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1984 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2381 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2761 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5327 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9692 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.205 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0137 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5497 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7096 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7309 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8493 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9644 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0569 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4767 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9994 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.213 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2779 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2448 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5417 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9674 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2023 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0112 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5203 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.722 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9537 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8371 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4872 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7628 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0871 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7166 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8349 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7353 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9579 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4906 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-279|Freq|RHF|3-21G|C6H10|LL4010|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-2.004080774,2.2338816644,-4.0630131568|C,-1.7784552186,0. 8631125486,-4.0772755023|C,-2.4716179632,0.0253514705,-3.2126379285|C, -1.2379577669,2.7620838623,-2.270034628|C,-1.9311604343,1.9242189115,- 1.4054096741|C,-1.7053878979,0.5534694049,-1.4194987893|H,-1.427884952 9,2.8641802558,-4.7175935443|H,-0.8587842132,0.50380403,-4.5045077221| H,-2.8509539729,2.2834262812,-0.9783011917|H,-0.7100441213,0.193261779 5,-1.6028412381|H,-2.2819440145,-0.0770569719,-0.7654376798|H,-2.99949 6896,2.5936592139,-3.8794215235|H,-2.2514405007,-1.0278748972,-3.21840 93202|H,-3.4949184101,0.253357523,-2.9784628155|H,-0.2146679375,2.5339 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:08:48 2012.