Entering Link 1 = C:\G09W\l1.exe PID= 4016. 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 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\fs1310\Desktop\3rdyrearlab-physical\Reactants+Products\fai l2.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 -2.48542 -1.69724 0.04387 C -1.61141 -0.908 -0.58179 C -0.16886 -0.72993 -0.19458 C 0.16886 0.72993 0.19458 C 1.61141 0.908 0.58179 C 2.48542 1.69724 -0.04387 H -3.51943 -1.77895 -0.28077 H -1.94717 -0.32341 -1.44069 H 1.94717 0.32341 1.44069 H 2.1984 2.29764 -0.90526 H 3.51943 1.77895 0.28077 H -2.1984 -2.29764 0.90526 H 0.47997 -1.02064 -1.03357 H 0.07658 -1.40003 0.63985 H -0.07658 1.40003 -0.63985 H -0.47997 1.02064 1.03357 ----- fail2 ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.16886 0.72993 0.19458 C 1.61141 0.908 0.58179 C 2.48542 1.69724 -0.04387 C -2.48542 -1.69724 0.04387 C -1.61141 -0.908 -0.58179 C -0.16886 -0.72993 -0.19458 H -0.47997 1.02064 1.03357 H 1.94717 0.32341 1.44069 H -1.94717 -0.32341 -1.44069 H 0.07658 -1.40003 0.63985 H 0.47997 -1.02064 -1.03357 H -0.07658 1.40003 -0.63985 H 3.51943 1.77895 0.28077 H 2.1984 2.29764 -0.90526 H -2.1984 -2.29764 0.90526 H -3.51943 -1.77895 -0.28077 Iteration 1 RMS(Cart)= 0.14461491 RMS(Int)= 1.09135279 Iteration 2 RMS(Cart)= 0.13075511 RMS(Int)= 1.04932350 Iteration 3 RMS(Cart)= 0.11065802 RMS(Int)= 1.01591875 Iteration 4 RMS(Cart)= 0.09196443 RMS(Int)= 0.99110055 Iteration 5 RMS(Cart)= 0.07292299 RMS(Int)= 0.97200008 Iteration 6 RMS(Cart)= 0.06519318 RMS(Int)= 0.95697242 Iteration 7 RMS(Cart)= 0.05936141 RMS(Int)= 0.94539375 Iteration 8 RMS(Cart)= 0.05458025 RMS(Int)= 0.93624178 Iteration 9 RMS(Cart)= 0.05167774 RMS(Int)= 0.92898773 Iteration 10 RMS(Cart)= 0.04901944 RMS(Int)= 0.92281139 Iteration 11 RMS(Cart)= 0.05567012 RMS(Int)= 0.90212537 Iteration 12 RMS(Cart)= 0.04470415 RMS(Int)= 0.89018393 Iteration 13 RMS(Cart)= 0.04932094 RMS(Int)= 0.86138339 Iteration 14 RMS(Cart)= 0.04501583 RMS(Int)= 0.84346014 Iteration 15 RMS(Cart)= 0.04210823 RMS(Int)= 0.83214538 Iteration 16 RMS(Cart)= 0.03962006 RMS(Int)= 0.82465713 Iteration 17 RMS(Cart)= 0.02462727 RMS(Int)= 0.81955734 Iteration 18 RMS(Cart)= 0.00809994 RMS(Int)= 0.81588639 Iteration 19 RMS(Cart)= 0.00520908 RMS(Int)= 0.81302641 Iteration 20 RMS(Cart)= 0.00389575 RMS(Int)= 0.81074224 Iteration 21 RMS(Cart)= 0.00308344 RMS(Int)= 0.80889728 Iteration 22 RMS(Cart)= 0.00249012 RMS(Int)= 0.80739943 Iteration 23 RMS(Cart)= 0.00202548 RMS(Int)= 0.80618046 Iteration 24 RMS(Cart)= 0.00165186 RMS(Int)= 0.80518728 Iteration 25 RMS(Cart)= 0.00134841 RMS(Int)= 0.80437757 Iteration 26 RMS(Cart)= 0.00110104 RMS(Int)= 0.80371718 Iteration 27 RMS(Cart)= 0.00089912 RMS(Int)= 0.80317846 Iteration 28 RMS(Cart)= 0.00073421 RMS(Int)= 0.80273892 Iteration 29 RMS(Cart)= 0.00059953 RMS(Int)= 0.80238026 Iteration 30 RMS(Cart)= 0.00048953 RMS(Int)= 0.80208757 Iteration 31 RMS(Cart)= 0.00039970 RMS(Int)= 0.80184871 Iteration 32 RMS(Cart)= 0.00032634 RMS(Int)= 0.80165376 Iteration 33 RMS(Cart)= 0.00026644 RMS(Int)= 0.80149464 Iteration 34 RMS(Cart)= 0.00021753 RMS(Int)= 0.80136477 Iteration 35 RMS(Cart)= 0.00017759 RMS(Int)= 0.80125876 Iteration 36 RMS(Cart)= 0.00014498 RMS(Int)= 0.80117223 Iteration 37 RMS(Cart)= 0.00011836 RMS(Int)= 0.80110160 Iteration 38 RMS(Cart)= 0.00009663 RMS(Int)= 0.80104395 Iteration 39 RMS(Cart)= 0.00007888 RMS(Int)= 0.80099688 Iteration 40 RMS(Cart)= 0.00006440 RMS(Int)= 0.80095847 Iteration 41 RMS(Cart)= 0.00005257 RMS(Int)= 0.80092710 Iteration 42 RMS(Cart)= 0.00004292 RMS(Int)= 0.80090150 Iteration 43 RMS(Cart)= 0.00003504 RMS(Int)= 0.80088061 Iteration 44 RMS(Cart)= 0.00002860 RMS(Int)= 0.80086355 Iteration 45 RMS(Cart)= 0.00002335 RMS(Int)= 0.80084962 Iteration 46 RMS(Cart)= 0.00001906 RMS(Int)= 0.80083825 Iteration 47 RMS(Cart)= 0.00001556 RMS(Int)= 0.80082897 Iteration 48 RMS(Cart)= 0.00001270 RMS(Int)= 0.80082140 Iteration 49 RMS(Cart)= 0.00001037 RMS(Int)= 0.80081521 Iteration 50 RMS(Cart)= 0.00000846 RMS(Int)= 0.80081016 Iteration 51 RMS(Cart)= 0.00000691 RMS(Int)= 0.80080604 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.80080268 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80079993 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80079769 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80079586 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80079436 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80079314 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80079215 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80079134 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80079067 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80079013 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80078969 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80078933 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80078903 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80078879 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80078860 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80078844 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80078831 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80078820 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80078811 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7283 0.1613 0.2083 1.2917 2 11.3760 7.1147 -4.2252 -4.2613 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7283 -0.1613 -0.1142 0.7083 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 7.1147 4.2252 4.1892 0.9915 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7283 -0.1613 -0.1142 0.7083 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7283 0.1613 0.2083 1.2917 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4912 0.9624 0.7377 0.4712 0.6388 18 2.1269 1.9069 -0.1056 -0.2200 2.0836 19 2.1234 2.2737 -0.1040 0.1503 -1.4449 20 2.5386 2.1737 -0.3251 -0.3648 1.1224 21 1.6758 1.6318 0.1187 -0.0440 -0.3704 22 2.0328 2.1025 -0.0857 0.0697 -0.8134 23 2.1869 2.2113 0.0000 0.0244 24 2.0765 1.9860 -0.0284 -0.0905 3.1885 25 2.0197 1.9860 0.0284 -0.0337 -1.1885 26 1.9666 0.9624 -0.7377 -1.0042 1.3612 27 1.9157 1.9069 0.1056 -0.0088 -0.0836 28 1.9153 2.2737 0.1040 0.3584 3.4449 29 1.8885 2.1737 0.3251 0.2853 0.8776 30 1.9131 1.6318 -0.1187 -0.2813 2.3704 31 1.8614 2.1025 0.0857 0.2411 2.8134 32 1.9666 0.9624 -0.7377 -1.0042 1.3612 33 1.9131 1.6318 -0.1187 -0.2813 2.3704 34 1.8885 2.1737 0.3251 0.2853 0.8776 35 1.9153 2.2737 0.1040 0.3584 3.4449 36 1.9157 1.9069 0.1056 -0.0088 -0.0836 37 1.8614 2.1025 0.0857 0.2411 2.8134 38 2.1869 2.2113 0.0000 0.0244 39 2.0197 1.9860 0.0284 -0.0337 -1.1885 40 2.0765 1.9860 -0.0284 -0.0905 3.1885 41 0.4912 0.9624 0.7377 0.4712 0.6388 42 1.6758 1.6318 0.1187 -0.0440 -0.3704 43 2.5386 2.1737 -0.3251 -0.3648 1.1224 44 2.1234 2.2737 -0.1040 0.1503 -1.4449 45 2.1269 1.9069 -0.1056 -0.2200 2.0836 46 2.0328 2.1025 -0.0857 0.0697 -0.8134 47 0.4575 1.0764 0.8061 0.6189 0.7677 48 -2.6705 -1.5670 0.8059 1.1035 1.3692 49 3.1345 -3.1254 -2.6211 -6.2599 2.3883 50 0.0065 0.5144 0.5203 0.5079 0.9760 51 -0.0119 0.0208 -0.0277 0.0327 -1.1825 52 -3.1399 -2.6226 3.1137 0.5173 0.1661 53 3.1416 3.1416 0.0000 0.0000 54 0.3976 0.7277 0.3029 0.3301 1.0900 55 -2.4060 -1.5623 0.6929 0.8437 1.2176 56 2.4060 1.5623 -0.6929 -0.8437 1.2176 57 -0.3380 -0.8516 -0.3900 -0.5136 1.3168 58 3.1416 3.1416 0.0000 0.0000 59 -0.3976 -0.7277 -0.3029 -0.3301 1.0900 60 3.1416 -3.1416 0.0000 -6.2832 61 0.3380 0.8516 0.3900 0.5136 1.3168 62 -2.0698 -1.0764 0.8061 0.9934 1.2323 63 2.1076 3.1254 -2.6211 1.0178 -0.3883 64 0.0673 -0.0208 -0.0277 -0.0881 3.1825 65 1.0586 1.5670 0.8059 0.5084 0.6308 66 -1.0472 -0.5144 0.5203 0.5328 1.0240 67 -3.0875 2.6226 3.1137 5.7101 1.8339 68 3.1416 3.1416 0.0000 0.0000 69 -1.0033 -0.7277 0.3029 0.2756 0.9100 70 1.0202 1.5623 0.6929 0.5421 0.7824 71 -1.0202 -1.5623 -0.6929 -0.5421 0.7824 72 1.1180 0.8516 -0.3900 -0.2665 0.6832 73 3.1416 3.1416 0.0000 0.0000 74 1.0033 0.7277 -0.3029 -0.2756 0.9100 75 3.1416 3.1416 0.0000 0.0000 76 -1.1180 -0.8516 0.3900 0.2665 0.6832 77 2.0698 1.0764 -0.8061 -0.9934 1.2323 78 -1.0586 -1.5670 -0.8059 -0.5084 0.6308 79 -0.0673 0.0208 0.0277 0.0881 3.1825 80 3.0875 -2.6226 -3.1137 -5.7101 1.8339 81 -2.1076 -3.1254 2.6211 -1.0178 -0.3883 82 1.0472 0.5144 -0.5203 -0.5328 1.0240 83 -0.4575 -1.0764 -0.8061 -0.6189 0.7677 84 0.0119 -0.0208 0.0277 -0.0327 -1.1825 85 -3.1345 3.1254 2.6211 6.2599 2.3883 86 2.6705 1.5670 -0.8059 -1.1035 1.3692 87 3.1399 2.6226 -3.1137 -0.5173 0.1661 88 -0.0065 -0.5144 -0.5203 -0.5079 0.9760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7649 6.0199 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7649 1.5481 6.0199 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.143 28.1431 112.6778 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2573 121.8645 109.763 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2757 121.6623 109.7399 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5457 145.4494 108.2013 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4981 96.0167 109.6154 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4665 116.4727 106.6532 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6988 125.2999 125.2999 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7907 118.9734 115.7225 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7907 115.7225 118.9734 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.143 112.6778 28.1431 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2573 109.763 121.8645 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2757 109.7399 121.6623 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5457 108.2013 145.4494 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4981 109.6154 96.0167 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4665 106.6532 116.4727 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.143 112.6778 28.1431 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4981 109.6154 96.0167 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5457 108.2013 145.4494 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2757 109.7399 121.6623 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2573 109.763 121.8645 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4665 106.6532 116.4727 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6988 125.2999 125.2999 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7907 115.7225 118.9734 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7907 118.9734 115.7225 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.143 28.1431 112.6778 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4981 96.0167 109.6154 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5457 145.4494 108.2013 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2757 121.6623 109.7399 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2573 121.8645 109.763 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4665 116.4727 106.6532 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6724 26.2142 118.5894 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7816 -153.0061 -60.6535 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0736 179.5936 -120.7569 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4724 0.3732 60.0002 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1907 -0.6843 -3.8556 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2633 -179.9047 176.9015 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.6939 22.7808 57.485 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.5153 -137.8546 -58.4557 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.5153 137.8546 58.4557 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.7908 -19.3646 -64.0593 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.6939 -22.7808 -57.485 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.7908 19.3646 64.0593 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6724 -118.5894 -26.2142 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.0736 120.7569 -179.5936 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1907 3.8556 0.6843 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7816 60.6535 153.0061 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4724 -60.0002 -0.3732 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2633 -176.9015 179.9047 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.6939 -57.485 -22.7808 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.5153 58.4557 137.8546 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.5153 -58.4557 -137.8546 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.7908 64.0593 19.3646 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.6939 57.485 22.7808 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.7908 -64.0593 -19.3646 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6724 118.5894 26.2142 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7816 -60.6535 -153.0061 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1907 -3.8556 -0.6843 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2633 176.9015 -179.9047 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.0736 -120.7569 179.5936 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4724 60.0002 0.3732 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6724 -26.2142 -118.5894 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1907 0.6843 3.8556 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.0736 -179.5936 120.7569 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7816 153.0061 60.6535 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2633 179.9047 -176.9015 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4724 -0.3732 -60.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609376 -0.951225 0.220817 2 6 0 -0.733853 -1.064752 -0.921540 3 6 0 0.637577 -1.515929 -0.916043 4 6 0 -0.637577 1.515929 0.916043 5 6 0 0.733853 1.064752 0.921540 6 6 0 1.609376 0.951225 -0.220817 7 1 0 -2.589365 -0.596824 -0.109775 8 1 0 -0.962416 -0.359833 -1.723434 9 1 0 0.962416 0.359833 1.723434 10 1 0 1.421574 1.155500 -1.278260 11 1 0 2.589365 0.596824 0.109775 12 1 0 -1.421574 -1.155500 1.278260 13 1 0 1.024815 -1.505140 -1.938393 14 1 0 1.273969 -1.832943 -0.085568 15 1 0 -1.273969 1.832943 0.085568 16 1 0 -1.024815 1.505140 1.938393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443749 0.000000 3 C 2.580724 1.443749 0.000000 4 C 2.741273 3.169526 3.764932 0.000000 5 C 3.169526 3.175829 3.169526 1.443749 0.000000 6 C 3.764932 3.169526 2.741273 2.580724 1.443749 7 H 1.093284 2.078664 3.450793 3.053769 3.855933 8 H 2.132701 1.091872 2.132701 3.254358 3.450023 9 H 3.254358 3.450023 3.254358 2.132701 1.091872 10 H 3.983990 3.114905 2.807558 3.030673 2.306581 11 H 4.476406 3.855933 3.053769 3.450793 2.078664 12 H 1.093244 2.306581 3.030673 2.807558 3.114905 13 H 3.450793 2.078664 1.093284 4.476406 3.855933 14 H 3.030673 2.306581 1.093244 3.983990 3.114905 15 H 2.807558 3.114905 3.983990 1.093244 2.306581 16 H 3.053769 3.855933 4.476406 1.093284 2.078664 6 7 8 9 10 6 C 0.000000 7 H 4.476406 0.000000 8 H 3.254358 2.303698 0.000000 9 H 2.132701 4.109866 4.012954 0.000000 10 H 1.093244 4.530301 2.859690 3.139121 0.000000 11 H 1.093284 5.319045 4.109866 2.303698 1.898024 12 H 3.983990 1.898024 3.139121 2.859690 4.467662 13 H 3.053769 4.151046 2.303698 4.109866 2.769873 14 H 2.807558 4.056344 3.139121 2.859690 3.221039 15 H 3.030673 2.769873 2.859690 3.139121 3.095951 16 H 3.450793 3.325817 4.109866 2.303698 4.056344 11 12 13 14 15 11 H 0.000000 12 H 4.530301 0.000000 13 H 3.325817 4.056344 0.000000 14 H 2.769873 3.095951 1.898024 0.000000 15 H 4.056344 3.221039 4.530301 4.467662 0.000000 16 H 4.151046 2.769873 5.319045 4.530301 1.898024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304166 1.336461 -1.290362 2 6 0 -0.304166 1.558511 0.000000 3 6 0 0.304166 1.336461 1.290362 4 6 0 -0.304166 -1.336461 -1.290362 5 6 0 0.304166 -1.558511 0.000000 6 6 0 -0.304166 -1.336461 1.290362 7 1 0 -0.404603 1.612936 -2.075523 8 1 0 -1.390301 1.446725 0.000000 9 1 0 1.390301 -1.446725 0.000000 10 1 0 -1.296140 -0.955926 1.547976 11 1 0 0.404603 -1.612936 2.075523 12 1 0 1.296140 0.955926 -1.547976 13 1 0 -0.404603 1.612936 2.075523 14 1 0 1.296140 0.955926 1.547976 15 1 0 -1.296140 -0.955926 -1.547976 16 1 0 0.404603 -1.612936 -2.075523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0543723 2.8012948 1.8741765 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 211.4442674707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. 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=4687656. SCF Done: E(RHF) = -231.500947453 A.U. after 11 cycles Convg = 0.2509D-08 -V/T = 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18283 Alpha occ. eigenvalues -- -11.18252 -1.04914 -1.02591 -0.91542 -0.88799 Alpha occ. eigenvalues -- -0.74682 -0.74424 -0.62365 -0.62238 -0.61098 Alpha occ. eigenvalues -- -0.59911 -0.52415 -0.51082 -0.50662 -0.49939 Alpha occ. eigenvalues -- -0.41987 -0.32867 -0.23079 Alpha virt. eigenvalues -- 0.05430 0.17447 0.22120 0.25888 0.28477 Alpha virt. eigenvalues -- 0.28680 0.32512 0.33576 0.34733 0.35257 Alpha virt. eigenvalues -- 0.38463 0.38749 0.43318 0.49075 0.49356 Alpha virt. eigenvalues -- 0.55615 0.56701 0.86290 0.86545 0.93873 Alpha virt. eigenvalues -- 0.94056 0.97896 0.99886 1.00739 1.01280 Alpha virt. eigenvalues -- 1.04922 1.05350 1.09988 1.10236 1.16324 Alpha virt. eigenvalues -- 1.18914 1.24092 1.28037 1.28891 1.32187 Alpha virt. eigenvalues -- 1.32656 1.32887 1.36149 1.36193 1.40533 Alpha virt. eigenvalues -- 1.41057 1.53706 1.53895 1.54475 1.56343 Alpha virt. eigenvalues -- 1.64339 1.78550 1.89043 1.99050 2.20239 Alpha virt. eigenvalues -- 2.22393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290244 0.434462 -0.071465 0.067693 -0.009181 -0.007083 2 C 0.434462 5.185525 0.434462 -0.009181 -0.018904 -0.009181 3 C -0.071465 0.434462 5.290244 -0.007083 -0.009181 0.067693 4 C 0.067693 -0.009181 -0.007083 5.290244 0.434462 -0.071465 5 C -0.009181 -0.018904 -0.009181 0.434462 5.185525 0.434462 6 C -0.007083 -0.009181 0.067693 -0.071465 0.434462 5.290244 7 H 0.384645 -0.063896 0.002800 -0.000292 0.000043 -0.000003 8 H -0.048772 0.402512 -0.048772 0.000445 0.000319 0.000445 9 H 0.000445 0.000319 0.000445 -0.048772 0.402512 -0.048772 10 H 0.000023 0.000366 -0.000133 0.000023 -0.028268 0.381208 11 H -0.000003 0.000043 -0.000292 0.002800 -0.063896 0.384645 12 H 0.381208 -0.028268 0.000023 -0.000133 0.000366 0.000023 13 H 0.002800 -0.063896 0.384645 -0.000003 0.000043 -0.000292 14 H 0.000023 -0.028268 0.381208 0.000023 0.000366 -0.000133 15 H -0.000133 0.000366 0.000023 0.381208 -0.028268 0.000023 16 H -0.000292 0.000043 -0.000003 0.384645 -0.063896 0.002800 7 8 9 10 11 12 1 C 0.384645 -0.048772 0.000445 0.000023 -0.000003 0.381208 2 C -0.063896 0.402512 0.000319 0.000366 0.000043 -0.028268 3 C 0.002800 -0.048772 0.000445 -0.000133 -0.000292 0.000023 4 C -0.000292 0.000445 -0.048772 0.000023 0.002800 -0.000133 5 C 0.000043 0.000319 0.402512 -0.028268 -0.063896 0.000366 6 C -0.000003 0.000445 -0.048772 0.381208 0.384645 0.000023 7 H 0.490610 -0.002351 -0.000003 -0.000001 0.000000 -0.019766 8 H -0.002351 0.478096 0.000014 0.000297 -0.000003 0.001641 9 H -0.000003 0.000014 0.478096 0.001641 -0.002351 0.000297 10 H -0.000001 0.000297 0.001641 0.437383 -0.019766 0.000002 11 H 0.000000 -0.000003 -0.002351 -0.019766 0.490610 -0.000001 12 H -0.019766 0.001641 0.000297 0.000002 -0.000001 0.437383 13 H -0.000088 -0.002351 -0.000003 0.000168 -0.000017 -0.000011 14 H -0.000011 0.001641 0.000297 0.000025 0.000168 0.000611 15 H 0.000168 0.000297 0.001641 0.000611 -0.000011 0.000025 16 H -0.000017 -0.000003 -0.002351 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002800 0.000023 -0.000133 -0.000292 2 C -0.063896 -0.028268 0.000366 0.000043 3 C 0.384645 0.381208 0.000023 -0.000003 4 C -0.000003 0.000023 0.381208 0.384645 5 C 0.000043 0.000366 -0.028268 -0.063896 6 C -0.000292 -0.000133 0.000023 0.002800 7 H -0.000088 -0.000011 0.000168 -0.000017 8 H -0.002351 0.001641 0.000297 -0.000003 9 H -0.000003 0.000297 0.001641 -0.002351 10 H 0.000168 0.000025 0.000611 -0.000011 11 H -0.000017 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000611 0.000025 0.000168 13 H 0.490610 -0.019766 -0.000001 0.000000 14 H -0.019766 0.437383 0.000002 -0.000001 15 H -0.000001 0.000002 0.437383 -0.019766 16 H 0.000000 -0.000001 -0.019766 0.490610 Mulliken atomic charges: 1 1 C -0.424615 2 C -0.236504 3 C -0.424615 4 C -0.424615 5 C -0.236504 6 C -0.424615 7 H 0.208162 8 H 0.216546 9 H 0.216546 10 H 0.226432 11 H 0.208162 12 H 0.226432 13 H 0.208162 14 H 0.226432 15 H 0.226432 16 H 0.208162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009979 2 C -0.019958 3 C 0.009979 4 C 0.009979 5 C -0.019958 6 C 0.009979 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 701.5164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6535 YY= -47.3723 ZZ= -36.2592 XY= -2.3687 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1081 YY= -7.6106 ZZ= 3.5025 XY= -2.3687 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7307 YYYY= -594.7766 ZZZZ= -360.5616 XXXY= -9.7036 XXXZ= 0.0000 YYYX= -20.3781 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.2025 XXZZ= -69.5257 YYZZ= -145.3741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.0943 N-N= 2.114442674707D+02 E-N=-9.599618518789D+02 KE= 2.300112700944D+02 Symmetry AG KE= 7.457621238722D+01 Symmetry BG KE= 3.922147393694D+01 Symmetry AU KE= 4.094714655709D+01 Symmetry BU KE= 7.526643721311D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.025265512 0.035518872 -0.045938102 2 6 0.037942341 0.001362644 0.074314434 3 6 -0.034745076 0.050600730 -0.015575346 4 6 0.034745076 -0.050600730 0.015575346 5 6 -0.037942341 -0.001362644 -0.074314434 6 6 -0.025265512 -0.035518872 0.045938102 7 1 0.006308637 -0.002537105 0.020639947 8 1 -0.010026633 -0.028319112 -0.005750445 9 1 0.010026633 0.028319112 0.005750445 10 1 0.001704413 0.013628408 0.022683121 11 1 -0.006308637 0.002537105 -0.020639947 12 1 -0.001704413 -0.013628408 -0.022683121 13 1 0.011609999 -0.003869443 0.017957687 14 1 -0.021713229 -0.008599793 -0.012559527 15 1 0.021713229 0.008599793 0.012559527 16 1 -0.011609999 0.003869443 -0.017957687 ------------------------------------------------------------------- Cartesian Forces: Max 0.074314434 RMS 0.027591506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034878427 RMS 0.012506553 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 --- 0.00421 0.00949 0.00990 0.01633 0.01638 Eigenvalues --- 0.01700 0.02131 0.02233 0.02251 0.02316 Eigenvalues --- 0.02904 0.02925 0.03130 0.03521 0.06130 Eigenvalues --- 0.06814 0.10379 0.10511 0.10693 0.11399 Eigenvalues --- 0.11959 0.12653 0.13628 0.13744 0.14578 Eigenvalues --- 0.14612 0.17674 0.21755 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34597 0.34597 0.36008 0.37409 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D24 D10 1 0.22763 0.22763 0.22335 0.22335 0.22335 D9 D22 D7 D15 D30 1 0.22335 0.21906 0.21906 0.21881 0.21881 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03814 -0.03814 0.00000 0.01700 2 R2 -0.65941 0.65941 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01522 0.01633 5 R5 -0.03814 0.03814 0.00000 0.01638 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65941 -0.65941 -0.00675 0.02131 8 R8 -0.00178 0.00178 0.00000 0.02233 9 R9 -0.00131 0.00131 0.00000 0.02251 10 R10 -0.03814 0.03814 0.00000 0.02316 11 R11 -0.00131 0.00131 0.00175 0.02904 12 R12 -0.00178 0.00178 0.00000 0.02925 13 R13 0.03814 -0.03814 0.00000 0.03130 14 R14 0.00000 0.00000 0.00000 0.03521 15 R15 0.00131 -0.00131 0.02559 0.06130 16 R16 0.00178 -0.00178 0.00000 0.06814 17 A1 0.07939 -0.07939 0.00000 0.10379 18 A2 0.00900 -0.00900 0.00000 0.10511 19 A3 0.00662 -0.00662 0.01666 0.10693 20 A4 -0.01324 0.01324 0.00000 0.11399 21 A5 -0.01057 0.01057 0.00000 0.11959 22 A6 -0.01539 0.01539 0.00000 0.12653 23 A7 0.00000 0.00000 -0.00732 0.13628 24 A8 0.01356 -0.01356 0.00000 0.13744 25 A9 -0.01356 0.01356 0.00000 0.14578 26 A10 -0.07939 0.07939 0.00000 0.14612 27 A11 -0.00900 0.00900 0.00000 0.17674 28 A12 -0.00662 0.00662 0.00857 0.21755 29 A13 0.01324 -0.01324 0.00000 0.34435 30 A14 0.01057 -0.01057 -0.00810 0.34436 31 A15 0.01539 -0.01539 -0.00980 0.34436 32 A16 -0.07939 0.07939 -0.00036 0.34436 33 A17 0.01057 -0.01057 0.00000 0.34440 34 A18 0.01324 -0.01324 -0.01883 0.34440 35 A19 -0.00662 0.00662 -0.00032 0.34440 36 A20 -0.00900 0.00900 -0.00575 0.34440 37 A21 0.01539 -0.01539 -0.00736 0.34597 38 A22 0.00000 0.00000 -0.00416 0.34597 39 A23 -0.01356 0.01356 -0.03548 0.36008 40 A24 0.01356 -0.01356 0.00000 0.37409 41 A25 0.07939 -0.07939 0.00000 0.39076 42 A26 -0.01057 0.01057 0.00000 0.39076 43 A27 -0.01324 0.01324 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00900 -0.00900 0.000001000.00000 46 A30 -0.01539 0.01539 0.000001000.00000 47 D1 0.06936 -0.06936 0.000001000.00000 48 D2 0.07261 -0.07261 0.000001000.00000 49 D3 0.04862 -0.04862 0.000001000.00000 50 D4 0.05187 -0.05187 0.000001000.00000 51 D5 -0.01141 0.01141 0.000001000.00000 52 D6 -0.00816 0.00816 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03517 -0.03517 0.000001000.00000 55 D9 0.07591 -0.07591 0.000001000.00000 56 D10 -0.07591 0.07591 0.000001000.00000 57 D11 -0.04074 0.04074 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03517 0.03517 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04074 -0.04074 0.000001000.00000 62 D16 0.06936 -0.06936 0.000001000.00000 63 D17 0.04862 -0.04862 0.000001000.00000 64 D18 -0.01141 0.01141 0.000001000.00000 65 D19 0.07261 -0.07261 0.000001000.00000 66 D20 0.05187 -0.05187 0.000001000.00000 67 D21 -0.00816 0.00816 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03517 -0.03517 0.000001000.00000 70 D24 0.07591 -0.07591 0.000001000.00000 71 D25 -0.07591 0.07591 0.000001000.00000 72 D26 -0.04074 0.04074 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03517 0.03517 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04074 -0.04074 0.000001000.00000 77 D31 -0.06936 0.06936 0.000001000.00000 78 D32 -0.07261 0.07261 0.000001000.00000 79 D33 0.01141 -0.01141 0.000001000.00000 80 D34 0.00816 -0.00816 0.000001000.00000 81 D35 -0.04862 0.04862 0.000001000.00000 82 D36 -0.05187 0.05187 0.000001000.00000 83 D37 -0.06936 0.06936 0.000001000.00000 84 D38 0.01141 -0.01141 0.000001000.00000 85 D39 -0.04862 0.04862 0.000001000.00000 86 D40 -0.07261 0.07261 0.000001000.00000 87 D41 0.00816 -0.00816 0.000001000.00000 88 D42 -0.05187 0.05187 0.000001000.00000 RFO step: Lambda0=1.700070497D-02 Lambda=-2.72683041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04854026 RMS(Int)= 0.00097480 Iteration 2 RMS(Cart)= 0.00098454 RMS(Int)= 0.00020975 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020975 ClnCor: largest displacement from symmetrization is 1.06D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72829 -0.03488 0.00000 -0.03624 -0.03649 2.69180 R2 7.11469 -0.02879 0.00000 -0.18365 -0.18348 6.93121 R3 2.06601 -0.01272 0.00000 -0.01114 -0.01114 2.05487 R4 2.06593 -0.01969 0.00000 -0.01724 -0.01724 2.04869 R5 2.72829 -0.03488 0.00000 -0.03625 -0.03649 2.69180 R6 2.06334 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R7 7.11469 -0.02879 0.00000 -0.18346 -0.18348 6.93121 R8 2.06601 -0.01272 0.00000 -0.01114 -0.01114 2.05487 R9 2.06593 -0.01969 0.00000 -0.01724 -0.01724 2.04869 R10 2.72829 -0.03488 0.00000 -0.03625 -0.03649 2.69180 R11 2.06593 -0.01969 0.00000 -0.01724 -0.01724 2.04869 R12 2.06601 -0.01272 0.00000 -0.01114 -0.01114 2.05487 R13 2.72829 -0.03488 0.00000 -0.03624 -0.03649 2.69180 R14 2.06334 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R15 2.06593 -0.01969 0.00000 -0.01724 -0.01724 2.04869 R16 2.06601 -0.01272 0.00000 -0.01114 -0.01114 2.05487 A1 0.96243 0.00179 0.00000 -0.01291 -0.01294 0.94949 A2 1.90690 0.01239 0.00000 0.04269 0.04259 1.94949 A3 2.27374 -0.00907 0.00000 -0.03442 -0.03456 2.23918 A4 2.17373 0.00575 0.00000 0.01335 0.01349 2.18723 A5 1.63185 -0.00155 0.00000 0.01204 0.01233 1.64418 A6 2.10254 -0.00328 0.00000 -0.00812 -0.00850 2.09404 A7 2.21131 0.01255 0.00000 0.00020 -0.00035 2.21096 A8 1.98602 -0.00335 0.00000 0.00904 0.00885 1.99488 A9 1.98602 -0.00335 0.00000 0.00903 0.00885 1.99488 A10 0.96243 0.00179 0.00000 -0.01293 -0.01294 0.94949 A11 1.90690 0.01239 0.00000 0.04269 0.04259 1.94949 A12 2.27374 -0.00907 0.00000 -0.03443 -0.03456 2.23918 A13 2.17373 0.00575 0.00000 0.01336 0.01349 2.18723 A14 1.63185 -0.00155 0.00000 0.01204 0.01233 1.64418 A15 2.10254 -0.00328 0.00000 -0.00811 -0.00850 2.09404 A16 0.96243 0.00179 0.00000 -0.01293 -0.01294 0.94949 A17 1.63185 -0.00155 0.00000 0.01204 0.01233 1.64418 A18 2.17373 0.00575 0.00000 0.01336 0.01349 2.18723 A19 2.27374 -0.00907 0.00000 -0.03443 -0.03456 2.23918 A20 1.90690 0.01239 0.00000 0.04269 0.04259 1.94949 A21 2.10254 -0.00328 0.00000 -0.00811 -0.00850 2.09404 A22 2.21131 0.01255 0.00000 0.00020 -0.00035 2.21096 A23 1.98602 -0.00335 0.00000 0.00903 0.00885 1.99488 A24 1.98602 -0.00335 0.00000 0.00904 0.00885 1.99488 A25 0.96243 0.00179 0.00000 -0.01291 -0.01294 0.94949 A26 1.63185 -0.00155 0.00000 0.01204 0.01233 1.64418 A27 2.17373 0.00575 0.00000 0.01335 0.01349 2.18723 A28 2.27374 -0.00907 0.00000 -0.03442 -0.03456 2.23918 A29 1.90690 0.01239 0.00000 0.04269 0.04259 1.94949 A30 2.10254 -0.00328 0.00000 -0.00812 -0.00850 2.09404 D1 1.07639 0.00667 0.00000 -0.00220 -0.00249 1.07389 D2 -1.56699 -0.00541 0.00000 -0.04764 -0.04784 -1.61482 D3 -3.12542 0.00624 0.00000 -0.01179 -0.01200 -3.13743 D4 0.51439 -0.00584 0.00000 -0.05723 -0.05734 0.45705 D5 0.02078 -0.00455 0.00000 -0.05066 -0.05048 -0.02970 D6 -2.62259 -0.01663 0.00000 -0.09610 -0.09582 -2.71841 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72770 0.01242 0.00000 0.05108 0.05136 0.77905 D9 -1.56234 0.01455 0.00000 0.04160 0.04157 -1.52077 D10 1.56234 -0.01455 0.00000 -0.04160 -0.04157 1.52077 D11 -0.85156 -0.00213 0.00000 0.00948 0.00979 -0.84177 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.72770 -0.01242 0.00000 -0.05108 -0.05136 -0.77905 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85156 0.00213 0.00000 -0.00948 -0.00979 0.84177 D16 -1.07639 -0.00667 0.00000 0.00222 0.00249 -1.07389 D17 3.12542 -0.00624 0.00000 0.01180 0.01200 3.13743 D18 -0.02078 0.00455 0.00000 0.05066 0.05048 0.02970 D19 1.56699 0.00541 0.00000 0.04766 0.04784 1.61482 D20 -0.51439 0.00584 0.00000 0.05724 0.05734 -0.45705 D21 2.62259 0.01663 0.00000 0.09610 0.09582 2.71841 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72770 -0.01242 0.00000 -0.05107 -0.05136 -0.77905 D24 1.56234 -0.01455 0.00000 -0.04157 -0.04157 1.52077 D25 -1.56234 0.01455 0.00000 0.04157 0.04157 -1.52077 D26 0.85156 0.00213 0.00000 -0.00950 -0.00979 0.84177 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.72770 0.01242 0.00000 0.05107 0.05136 0.77905 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85156 -0.00213 0.00000 0.00950 0.00979 -0.84177 D31 1.07639 0.00667 0.00000 -0.00222 -0.00249 1.07389 D32 -1.56699 -0.00541 0.00000 -0.04766 -0.04784 -1.61482 D33 0.02078 -0.00455 0.00000 -0.05066 -0.05048 -0.02970 D34 -2.62259 -0.01663 0.00000 -0.09610 -0.09582 -2.71841 D35 -3.12542 0.00624 0.00000 -0.01180 -0.01200 -3.13743 D36 0.51439 -0.00584 0.00000 -0.05724 -0.05734 0.45705 D37 -1.07639 -0.00667 0.00000 0.00220 0.00249 -1.07389 D38 -0.02078 0.00455 0.00000 0.05066 0.05048 0.02970 D39 3.12542 -0.00624 0.00000 0.01179 0.01200 3.13743 D40 1.56699 0.00541 0.00000 0.04764 0.04784 1.61482 D41 2.62259 0.01663 0.00000 0.09610 0.09582 2.71841 D42 -0.51439 0.00584 0.00000 0.05723 0.05734 -0.45705 Item Value Threshold Converged? Maximum Force 0.034878 0.000450 NO RMS Force 0.012507 0.000300 NO Maximum Displacement 0.105564 0.001800 NO RMS Displacement 0.048484 0.001200 NO Predicted change in Energy=-3.212222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575339 -0.910683 0.228521 2 6 0 -0.710658 -1.019419 -0.898214 3 6 0 0.641367 -1.467785 -0.893036 4 6 0 -0.641367 1.467785 0.893036 5 6 0 0.710658 1.019419 0.898214 6 6 0 1.575339 0.910683 -0.228521 7 1 0 -2.559624 -0.544855 -0.053913 8 1 0 -0.955812 -0.347972 -1.716273 9 1 0 0.955812 0.347972 1.716273 10 1 0 1.369005 1.168554 -1.261114 11 1 0 2.559624 0.544855 0.053913 12 1 0 -1.369005 -1.168554 1.261114 13 1 0 1.072119 -1.457585 -1.891417 14 1 0 1.228710 -1.821412 -0.053217 15 1 0 -1.228710 1.821412 0.053217 16 1 0 -1.072119 1.457585 1.891417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424440 0.000000 3 C 2.545985 1.424440 0.000000 4 C 2.640264 3.065871 3.667838 0.000000 5 C 3.065871 3.066619 3.065871 1.424440 0.000000 6 C 3.667838 3.065871 2.640264 2.545985 1.424440 7 H 1.087390 2.087279 3.435443 2.937200 3.748098 8 H 2.117234 1.086353 2.117234 3.194424 3.388572 9 H 3.194424 3.388572 3.194424 2.117234 1.086353 10 H 3.900180 3.040382 2.759570 2.961671 2.262379 11 H 4.387140 3.748098 2.937200 3.435443 2.087279 12 H 1.084122 2.262379 2.961671 2.759570 3.040382 13 H 3.435443 2.087279 1.087390 4.387140 3.748098 14 H 2.961671 2.262379 1.084122 3.900180 3.040382 15 H 2.759570 3.040382 3.900180 1.084122 2.262379 16 H 2.937200 3.748098 4.387140 1.087390 2.087279 6 7 8 9 10 6 C 0.000000 7 H 4.387140 0.000000 8 H 3.194424 2.318279 0.000000 9 H 2.117234 4.035962 3.990115 0.000000 10 H 1.084122 4.452778 2.812791 3.115914 0.000000 11 H 1.087390 5.235055 4.035962 2.318279 1.880391 12 H 3.900180 1.880391 3.115914 2.812791 4.395499 13 H 2.937200 4.171217 2.318279 4.035962 2.716989 14 H 2.759570 3.997634 3.115914 2.812791 3.227785 15 H 2.961671 2.716989 2.812791 3.115914 2.983591 16 H 3.435443 3.163344 4.035962 2.318279 3.997634 11 12 13 14 15 11 H 0.000000 12 H 4.452778 0.000000 13 H 3.163344 3.997634 0.000000 14 H 2.716989 2.983591 1.880391 0.000000 15 H 3.997634 3.227785 4.452778 4.395499 0.000000 16 H 4.171217 2.716989 5.235055 4.452778 1.880391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.320132 -1.272992 2 6 0 -0.634661 1.395795 0.000000 3 6 0 0.000000 1.320132 1.272992 4 6 0 0.000000 -1.320132 -1.272992 5 6 0 0.634661 -1.395795 0.000000 6 6 0 0.000000 -1.320132 1.272992 7 1 0 -0.716954 1.409845 -2.085609 8 1 0 -1.675170 1.083540 0.000000 9 1 0 1.675170 -1.083540 0.000000 10 1 0 -1.057038 -1.219557 1.491795 11 1 0 0.716954 -1.409845 2.085609 12 1 0 1.057038 1.219557 -1.491795 13 1 0 -0.716954 1.409845 2.085609 14 1 0 1.057038 1.219557 1.491795 15 1 0 -1.057038 -1.219557 -1.491795 16 1 0 0.716954 -1.409845 -2.085609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1489109 2.9959956 1.9783327 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 215.3859899697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) 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=4687656. SCF Done: E(RHF) = -231.533759876 A.U. after 12 cycles Convg = 0.3686D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.023130451 0.035084486 -0.036631752 2 6 0.028827045 -0.000943469 0.057443969 3 6 -0.026669803 0.047600284 -0.011434983 4 6 0.026669803 -0.047600284 0.011434983 5 6 -0.028827045 0.000943469 -0.057443969 6 6 -0.023130451 -0.035084486 0.036631752 7 1 0.004596114 -0.003008735 0.016149252 8 1 -0.009154239 -0.023677382 -0.006331848 9 1 0.009154239 0.023677382 0.006331848 10 1 0.002148530 0.012503136 0.015934113 11 1 -0.004596114 0.003008735 -0.016149252 12 1 -0.002148530 -0.012503136 -0.015934113 13 1 0.008869387 -0.004082694 0.013987161 14 1 -0.015878130 -0.009052613 -0.008987531 15 1 0.015878130 0.009052613 0.008987531 16 1 -0.008869387 0.004082694 -0.013987161 ------------------------------------------------------------------- Cartesian Forces: Max 0.057443969 RMS 0.022770127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025964732 RMS 0.009687407 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 --- 0.00425 0.00494 0.00949 0.01624 0.01684 Eigenvalues --- 0.01706 0.02115 0.02255 0.02275 0.02294 Eigenvalues --- 0.02872 0.02889 0.03098 0.03534 0.06172 Eigenvalues --- 0.06616 0.10202 0.10244 0.10413 0.11357 Eigenvalues --- 0.11899 0.12608 0.13567 0.13715 0.14774 Eigenvalues --- 0.14794 0.17647 0.21670 0.34411 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34520 0.34597 0.34625 0.35683 0.37309 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D9 D24 1 0.22808 0.22808 0.22272 0.22272 0.22272 D10 D26 D15 D30 D11 1 0.22272 0.21922 0.21922 0.21922 0.21922 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03737 -0.03737 0.00000 0.01684 2 R2 -0.65835 0.65835 -0.01861 0.00494 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01624 5 R5 -0.03737 0.03737 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01255 0.01706 7 R7 0.65835 -0.65835 0.00138 0.02115 8 R8 -0.00178 0.00178 0.00000 0.02255 9 R9 -0.00131 0.00131 0.00000 0.02275 10 R10 -0.03737 0.03737 0.00000 0.02294 11 R11 -0.00131 0.00131 0.00000 0.02872 12 R12 -0.00178 0.00178 -0.00118 0.02889 13 R13 0.03737 -0.03737 0.00000 0.03098 14 R14 0.00000 0.00000 0.00000 0.03534 15 R15 0.00131 -0.00131 0.02103 0.06172 16 R16 0.00178 -0.00178 0.00000 0.06616 17 A1 0.07907 -0.07907 0.00000 0.10202 18 A2 0.00936 -0.00936 0.01143 0.10244 19 A3 0.00446 -0.00446 0.00000 0.10413 20 A4 -0.01571 0.01571 0.00000 0.11357 21 A5 -0.00705 0.00705 0.00000 0.11899 22 A6 -0.01555 0.01555 0.00000 0.12608 23 A7 0.00000 0.00000 -0.00467 0.13567 24 A8 0.01142 -0.01142 0.00000 0.13715 25 A9 -0.01142 0.01142 0.00000 0.14774 26 A10 -0.07907 0.07907 0.00000 0.14794 27 A11 -0.00936 0.00936 0.00000 0.17647 28 A12 -0.00446 0.00446 0.00624 0.21670 29 A13 0.01571 -0.01571 -0.00867 0.34411 30 A14 0.00705 -0.00705 0.00000 0.34435 31 A15 0.01555 -0.01555 0.00000 0.34436 32 A16 -0.07907 0.07907 0.00000 0.34436 33 A17 0.00705 -0.00705 0.00000 0.34440 34 A18 0.01571 -0.01571 0.00000 0.34440 35 A19 -0.00446 0.00446 0.00000 0.34440 36 A20 -0.00936 0.00936 -0.01027 0.34520 37 A21 0.01555 -0.01555 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00975 0.34625 39 A23 -0.01142 0.01142 -0.02545 0.35683 40 A24 0.01142 -0.01142 0.00000 0.37309 41 A25 0.07907 -0.07907 0.00000 0.39076 42 A26 -0.00705 0.00705 0.00000 0.39076 43 A27 -0.01571 0.01571 0.000001000.00000 44 A28 0.00446 -0.00446 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.07077 -0.07077 0.000001000.00000 48 D2 0.07327 -0.07327 0.000001000.00000 49 D3 0.05069 -0.05069 0.000001000.00000 50 D4 0.05320 -0.05320 0.000001000.00000 51 D5 -0.01004 0.01004 0.000001000.00000 52 D6 -0.00753 0.00753 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03626 -0.03626 0.000001000.00000 55 D9 0.07709 -0.07709 0.000001000.00000 56 D10 -0.07709 0.07709 0.000001000.00000 57 D11 -0.04083 0.04083 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03626 0.03626 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04083 -0.04083 0.000001000.00000 62 D16 0.07077 -0.07077 0.000001000.00000 63 D17 0.05069 -0.05069 0.000001000.00000 64 D18 -0.01004 0.01004 0.000001000.00000 65 D19 0.07327 -0.07327 0.000001000.00000 66 D20 0.05320 -0.05320 0.000001000.00000 67 D21 -0.00753 0.00753 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03626 -0.03626 0.000001000.00000 70 D24 0.07709 -0.07709 0.000001000.00000 71 D25 -0.07709 0.07709 0.000001000.00000 72 D26 -0.04083 0.04083 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03626 0.03626 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04083 -0.04083 0.000001000.00000 77 D31 -0.07077 0.07077 0.000001000.00000 78 D32 -0.07327 0.07327 0.000001000.00000 79 D33 0.01004 -0.01004 0.000001000.00000 80 D34 0.00753 -0.00753 0.000001000.00000 81 D35 -0.05069 0.05069 0.000001000.00000 82 D36 -0.05320 0.05320 0.000001000.00000 83 D37 -0.07077 0.07077 0.000001000.00000 84 D38 0.01004 -0.01004 0.000001000.00000 85 D39 -0.05069 0.05069 0.000001000.00000 86 D40 -0.07327 0.07327 0.000001000.00000 87 D41 0.00753 -0.00753 0.000001000.00000 88 D42 -0.05320 0.05320 0.000001000.00000 RFO step: Lambda0=1.684022967D-02 Lambda=-2.45137517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.04493205 RMS(Int)= 0.00075900 Iteration 2 RMS(Cart)= 0.00071386 RMS(Int)= 0.00025918 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025918 ClnCor: largest displacement from symmetrization is 1.94D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69180 -0.02543 0.00000 -0.02598 -0.02636 2.66544 R2 6.93121 -0.02596 0.00000 -0.19354 -0.19328 6.73793 R3 2.05487 -0.00937 0.00000 -0.00799 -0.00799 2.04688 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69180 -0.02543 0.00000 -0.02600 -0.02636 2.66544 R6 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R7 6.93121 -0.02596 0.00000 -0.19318 -0.19328 6.73793 R8 2.05487 -0.00937 0.00000 -0.00799 -0.00799 2.04688 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69180 -0.02543 0.00000 -0.02600 -0.02636 2.66544 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05487 -0.00937 0.00000 -0.00799 -0.00799 2.04688 R13 2.69180 -0.02543 0.00000 -0.02598 -0.02636 2.66544 R14 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05487 -0.00937 0.00000 -0.00799 -0.00799 2.04688 A1 0.94949 0.00123 0.00000 -0.00942 -0.00965 0.93984 A2 1.94949 0.01020 0.00000 0.03345 0.03328 1.98277 A3 2.23918 -0.00742 0.00000 -0.02733 -0.02764 2.21153 A4 2.18723 0.00564 0.00000 0.02542 0.02539 2.21262 A5 1.64418 -0.00081 0.00000 0.01242 0.01253 1.65670 A6 2.09404 -0.00306 0.00000 -0.00764 -0.00835 2.08569 A7 2.21096 0.00899 0.00000 -0.00246 -0.00294 2.20802 A8 1.99488 -0.00250 0.00000 0.00527 0.00537 2.00024 A9 1.99488 -0.00250 0.00000 0.00527 0.00537 2.00024 A10 0.94949 0.00123 0.00000 -0.00946 -0.00965 0.93984 A11 1.94949 0.01020 0.00000 0.03344 0.03328 1.98277 A12 2.23918 -0.00742 0.00000 -0.02734 -0.02764 2.21153 A13 2.18723 0.00564 0.00000 0.02543 0.02539 2.21262 A14 1.64418 -0.00081 0.00000 0.01242 0.01253 1.65670 A15 2.09404 -0.00306 0.00000 -0.00763 -0.00835 2.08569 A16 0.94949 0.00123 0.00000 -0.00946 -0.00965 0.93984 A17 1.64418 -0.00081 0.00000 0.01242 0.01253 1.65670 A18 2.18723 0.00564 0.00000 0.02543 0.02539 2.21262 A19 2.23918 -0.00742 0.00000 -0.02734 -0.02764 2.21153 A20 1.94949 0.01020 0.00000 0.03344 0.03328 1.98277 A21 2.09404 -0.00306 0.00000 -0.00763 -0.00835 2.08569 A22 2.21096 0.00899 0.00000 -0.00246 -0.00294 2.20802 A23 1.99488 -0.00250 0.00000 0.00527 0.00537 2.00024 A24 1.99488 -0.00250 0.00000 0.00527 0.00537 2.00024 A25 0.94949 0.00123 0.00000 -0.00942 -0.00965 0.93984 A26 1.64418 -0.00081 0.00000 0.01242 0.01253 1.65670 A27 2.18723 0.00564 0.00000 0.02542 0.02539 2.21262 A28 2.23918 -0.00742 0.00000 -0.02733 -0.02764 2.21153 A29 1.94949 0.01020 0.00000 0.03345 0.03328 1.98277 A30 2.09404 -0.00306 0.00000 -0.00764 -0.00835 2.08569 D1 1.07389 0.00395 0.00000 -0.02008 -0.02048 1.05341 D2 -1.61482 -0.00539 0.00000 -0.04267 -0.04288 -1.65770 D3 -3.13743 0.00486 0.00000 -0.00937 -0.00964 3.13612 D4 0.45705 -0.00448 0.00000 -0.03195 -0.03203 0.42501 D5 -0.02970 -0.00508 0.00000 -0.06288 -0.06278 -0.09248 D6 -2.71841 -0.01441 0.00000 -0.08547 -0.08518 -2.80359 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77905 0.01022 0.00000 0.04353 0.04377 0.82283 D9 -1.52077 0.01129 0.00000 0.02324 0.02311 -1.49766 D10 1.52077 -0.01129 0.00000 -0.02324 -0.02311 1.49766 D11 -0.84177 -0.00107 0.00000 0.02030 0.02067 -0.82110 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.77905 -0.01022 0.00000 -0.04353 -0.04377 -0.82283 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84177 0.00107 0.00000 -0.02030 -0.02067 0.82110 D16 -1.07389 -0.00395 0.00000 0.02012 0.02048 -1.05341 D17 3.13743 -0.00486 0.00000 0.00939 0.00964 -3.13612 D18 0.02970 0.00508 0.00000 0.06288 0.06278 0.09248 D19 1.61482 0.00539 0.00000 0.04271 0.04288 1.65770 D20 -0.45705 0.00448 0.00000 0.03198 0.03203 -0.42501 D21 2.71841 0.01441 0.00000 0.08547 0.08518 2.80359 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77905 -0.01022 0.00000 -0.04351 -0.04377 -0.82283 D24 1.52077 -0.01129 0.00000 -0.02319 -0.02311 1.49766 D25 -1.52077 0.01129 0.00000 0.02319 0.02311 -1.49766 D26 0.84177 0.00107 0.00000 -0.02032 -0.02067 0.82110 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77905 0.01022 0.00000 0.04351 0.04377 0.82283 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.84177 -0.00107 0.00000 0.02032 0.02067 -0.82110 D31 1.07389 0.00395 0.00000 -0.02012 -0.02048 1.05341 D32 -1.61482 -0.00539 0.00000 -0.04271 -0.04288 -1.65770 D33 -0.02970 -0.00508 0.00000 -0.06288 -0.06278 -0.09248 D34 -2.71841 -0.01441 0.00000 -0.08547 -0.08518 -2.80359 D35 -3.13743 0.00486 0.00000 -0.00939 -0.00964 3.13612 D36 0.45705 -0.00448 0.00000 -0.03198 -0.03203 0.42501 D37 -1.07389 -0.00395 0.00000 0.02008 0.02048 -1.05341 D38 0.02970 0.00508 0.00000 0.06288 0.06278 0.09248 D39 3.13743 -0.00486 0.00000 0.00937 0.00964 -3.13612 D40 1.61482 0.00539 0.00000 0.04267 0.04288 1.65770 D41 2.71841 0.01441 0.00000 0.08547 0.08518 2.80359 D42 -0.45705 0.00448 0.00000 0.03195 0.03203 -0.42501 Item Value Threshold Converged? Maximum Force 0.025965 0.000450 NO RMS Force 0.009687 0.000300 NO Maximum Displacement 0.104245 0.001800 NO RMS Displacement 0.045033 0.001200 NO Predicted change in Energy=-2.449044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542556 -0.861381 0.238416 2 6 0 -0.690117 -0.975241 -0.879560 3 6 0 0.650823 -1.412621 -0.871338 4 6 0 -0.650823 1.412621 0.871338 5 6 0 0.690117 0.975241 0.879560 6 6 0 1.542556 0.861381 -0.238416 7 1 0 -2.532959 -0.497645 -0.006600 8 1 0 -0.950063 -0.332191 -1.712749 9 1 0 0.950063 0.332191 1.712749 10 1 0 1.323045 1.165882 -1.251939 11 1 0 2.532959 0.497645 0.006600 12 1 0 -1.323045 -1.165882 1.251939 13 1 0 1.112638 -1.413856 -1.851114 14 1 0 1.198969 -1.799715 -0.024091 15 1 0 -1.198969 1.799715 0.024091 16 1 0 -1.112638 1.413856 1.851114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410492 0.000000 3 C 2.519192 1.410492 0.000000 4 C 2.523265 2.961262 3.565557 0.000000 5 C 2.961262 2.967140 2.961262 1.410492 0.000000 6 C 3.565557 2.961262 2.523265 2.519192 1.410492 7 H 1.083161 2.094332 3.423656 2.821760 3.652792 8 H 2.106689 1.084108 2.106689 3.132319 3.334612 9 H 3.132319 3.334612 3.132319 2.106689 1.084108 10 H 3.813479 2.962413 2.691732 2.909526 2.231643 11 H 4.302385 3.652792 2.821760 3.423656 2.094332 12 H 1.080802 2.231643 2.909526 2.691732 2.962413 13 H 3.423656 2.094332 1.083161 4.302385 3.652792 14 H 2.909526 2.231643 1.080802 3.813479 2.962413 15 H 2.691732 2.962413 3.813479 1.080802 2.231643 16 H 2.821760 3.652792 4.302385 1.083161 2.094332 6 7 8 9 10 6 C 0.000000 7 H 4.302385 0.000000 8 H 3.132319 2.333213 0.000000 9 H 2.106689 3.971931 3.973151 0.000000 10 H 1.080802 4.380292 2.761085 3.102182 0.000000 11 H 1.083161 5.162781 3.971931 2.333213 1.869319 12 H 3.813479 1.869319 3.102182 2.761085 4.325312 13 H 2.821760 4.187130 2.333213 3.971931 2.656752 14 H 2.691732 3.952592 3.102182 2.761085 3.212128 15 H 2.909526 2.656752 2.761085 3.102182 2.896645 16 H 3.423656 3.020306 3.971931 2.333213 3.952592 11 12 13 14 15 11 H 0.000000 12 H 4.380292 0.000000 13 H 3.020306 3.952592 0.000000 14 H 2.656752 2.896645 1.869319 0.000000 15 H 3.952592 3.212128 4.380292 4.325312 0.000000 16 H 4.187130 2.656752 5.162781 4.380292 1.869319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261632 -1.259596 2 6 0 -0.629457 1.343415 0.000000 3 6 0 0.000000 1.261632 1.259596 4 6 0 0.000000 -1.261632 -1.259596 5 6 0 0.629457 -1.343415 0.000000 6 6 0 0.000000 -1.261632 1.259596 7 1 0 -0.686099 1.345299 -2.093565 8 1 0 -1.677138 1.064749 0.000000 9 1 0 1.677138 -1.064749 0.000000 10 1 0 -1.062649 -1.204250 1.448323 11 1 0 0.686099 -1.345299 2.093565 12 1 0 1.062649 1.204250 -1.448323 13 1 0 -0.686099 1.345299 2.093565 14 1 0 1.062649 1.204250 1.448323 15 1 0 -1.062649 -1.204250 -1.448323 16 1 0 0.686099 -1.345299 -2.093565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2245503 3.2236400 2.0908786 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 219.2214926717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.557902342 A.U. after 10 cycles Convg = 0.2719D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021054105 0.032690297 -0.027105250 2 6 0.020728137 -0.002269450 0.042095495 3 6 -0.019202705 0.042807636 -0.006737050 4 6 0.019202705 -0.042807636 0.006737050 5 6 -0.020728137 0.002269450 -0.042095495 6 6 -0.021054105 -0.032690297 0.027105250 7 1 0.003215699 -0.003004572 0.012717974 8 1 -0.008113717 -0.020550110 -0.005828690 9 1 0.008113717 0.020550110 0.005828690 10 1 0.002803883 0.011136413 0.012860746 11 1 -0.003215699 0.003004572 -0.012717974 12 1 -0.002803883 -0.011136413 -0.012860746 13 1 0.006951330 -0.003943410 0.010827907 14 1 -0.012661565 -0.008658981 -0.007873186 15 1 0.012661565 0.008658981 0.007873186 16 1 -0.006951330 0.003943410 -0.010827907 ------------------------------------------------------------------- Cartesian Forces: Max 0.042807636 RMS 0.018460534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021823634 RMS 0.007633343 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 --- 0.00431 0.00695 0.00937 0.01564 0.01619 Eigenvalues --- 0.01657 0.02189 0.02237 0.02256 0.02257 Eigenvalues --- 0.02783 0.02821 0.03050 0.03497 0.06448 Eigenvalues --- 0.06618 0.10056 0.10110 0.10289 0.11417 Eigenvalues --- 0.11844 0.12571 0.13530 0.13697 0.14863 Eigenvalues --- 0.14879 0.17648 0.21639 0.34423 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34517 0.34597 0.34625 0.35590 0.37232 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D10 D24 D9 1 0.22903 0.22903 0.22215 0.22215 0.22215 D25 D11 D30 D15 D26 1 0.22215 0.21956 0.21956 0.21956 0.21956 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03651 -0.03651 0.00000 0.01657 2 R2 -0.65775 0.65775 -0.01707 0.00695 3 R3 0.00178 -0.00178 0.00000 0.00937 4 R4 0.00131 -0.00131 0.00792 0.01564 5 R5 -0.03651 0.03651 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65775 -0.65775 -0.00302 0.02189 8 R8 -0.00178 0.00178 0.00000 0.02237 9 R9 -0.00131 0.00131 0.00000 0.02256 10 R10 -0.03651 0.03651 0.00000 0.02257 11 R11 -0.00131 0.00131 0.00000 0.02783 12 R12 -0.00178 0.00178 -0.00123 0.02821 13 R13 0.03651 -0.03651 0.00000 0.03050 14 R14 0.00000 0.00000 0.00000 0.03497 15 R15 0.00131 -0.00131 0.00000 0.06448 16 R16 0.00178 -0.00178 -0.01796 0.06618 17 A1 0.07807 -0.07807 0.00812 0.10056 18 A2 0.00889 -0.00889 0.00000 0.10110 19 A3 0.00226 -0.00226 0.00000 0.10289 20 A4 -0.01695 0.01695 0.00000 0.11417 21 A5 -0.00399 0.00399 0.00000 0.11844 22 A6 -0.01560 0.01560 0.00000 0.12571 23 A7 0.00000 0.00000 -0.00340 0.13530 24 A8 0.01032 -0.01032 0.00000 0.13697 25 A9 -0.01032 0.01032 0.00000 0.14863 26 A10 -0.07807 0.07807 0.00000 0.14879 27 A11 -0.00889 0.00889 0.00000 0.17648 28 A12 -0.00226 0.00226 0.00419 0.21639 29 A13 0.01695 -0.01695 -0.00549 0.34423 30 A14 0.00399 -0.00399 0.00000 0.34435 31 A15 0.01560 -0.01560 0.00000 0.34436 32 A16 -0.07807 0.07807 0.00000 0.34436 33 A17 0.00399 -0.00399 0.00000 0.34440 34 A18 0.01695 -0.01695 0.00000 0.34440 35 A19 -0.00226 0.00226 0.00000 0.34440 36 A20 -0.00889 0.00889 -0.00772 0.34517 37 A21 0.01560 -0.01560 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00684 0.34625 39 A23 -0.01032 0.01032 -0.01905 0.35590 40 A24 0.01032 -0.01032 0.00000 0.37232 41 A25 0.07807 -0.07807 0.00000 0.39076 42 A26 -0.00399 0.00399 0.00000 0.39076 43 A27 -0.01695 0.01695 0.000001000.00000 44 A28 0.00226 -0.00226 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01560 0.01560 0.000001000.00000 47 D1 0.07131 -0.07131 0.000001000.00000 48 D2 0.07348 -0.07348 0.000001000.00000 49 D3 0.05207 -0.05207 0.000001000.00000 50 D4 0.05424 -0.05424 0.000001000.00000 51 D5 -0.00908 0.00908 0.000001000.00000 52 D6 -0.00691 0.00691 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03701 -0.03701 0.000001000.00000 55 D9 0.07845 -0.07845 0.000001000.00000 56 D10 -0.07845 0.07845 0.000001000.00000 57 D11 -0.04143 0.04143 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03701 0.03701 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04143 -0.04143 0.000001000.00000 62 D16 0.07131 -0.07131 0.000001000.00000 63 D17 0.05207 -0.05207 0.000001000.00000 64 D18 -0.00908 0.00908 0.000001000.00000 65 D19 0.07348 -0.07348 0.000001000.00000 66 D20 0.05424 -0.05424 0.000001000.00000 67 D21 -0.00691 0.00691 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03701 -0.03701 0.000001000.00000 70 D24 0.07845 -0.07845 0.000001000.00000 71 D25 -0.07845 0.07845 0.000001000.00000 72 D26 -0.04143 0.04143 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03701 0.03701 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04143 -0.04143 0.000001000.00000 77 D31 -0.07131 0.07131 0.000001000.00000 78 D32 -0.07348 0.07348 0.000001000.00000 79 D33 0.00908 -0.00908 0.000001000.00000 80 D34 0.00691 -0.00691 0.000001000.00000 81 D35 -0.05207 0.05207 0.000001000.00000 82 D36 -0.05424 0.05424 0.000001000.00000 83 D37 -0.07131 0.07131 0.000001000.00000 84 D38 0.00908 -0.00908 0.000001000.00000 85 D39 -0.05207 0.05207 0.000001000.00000 86 D40 -0.07348 0.07348 0.000001000.00000 87 D41 0.00691 -0.00691 0.000001000.00000 88 D42 -0.05424 0.05424 0.000001000.00000 RFO step: Lambda0=1.656965694D-02 Lambda=-1.90820740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04047175 RMS(Int)= 0.00106007 Iteration 2 RMS(Cart)= 0.00097297 RMS(Int)= 0.00043588 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043588 ClnCor: largest displacement from symmetrization is 4.52D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66544 -0.01833 0.00000 -0.02034 -0.02066 2.64479 R2 6.73793 -0.02182 0.00000 -0.19035 -0.19010 6.54783 R3 2.04688 -0.00683 0.00000 -0.00650 -0.00650 2.04038 R4 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R5 2.66544 -0.01833 0.00000 -0.02034 -0.02066 2.64479 R6 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04545 R7 6.73793 -0.02182 0.00000 -0.19036 -0.19010 6.54783 R8 2.04688 -0.00683 0.00000 -0.00650 -0.00650 2.04038 R9 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R10 2.66544 -0.01833 0.00000 -0.02034 -0.02066 2.64479 R11 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R12 2.04688 -0.00683 0.00000 -0.00650 -0.00650 2.04038 R13 2.66544 -0.01833 0.00000 -0.02034 -0.02066 2.64479 R14 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04545 R15 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R16 2.04688 -0.00683 0.00000 -0.00650 -0.00650 2.04038 A1 0.93984 0.00133 0.00000 -0.00048 -0.00067 0.93917 A2 1.98277 0.00815 0.00000 0.03170 0.03108 2.01385 A3 2.21153 -0.00602 0.00000 -0.02726 -0.02805 2.18348 A4 2.21262 0.00548 0.00000 0.03905 0.03870 2.25132 A5 1.65670 -0.00066 0.00000 0.01285 0.01293 1.66963 A6 2.08569 -0.00282 0.00000 -0.01046 -0.01182 2.07387 A7 2.20802 0.00564 0.00000 -0.00672 -0.00713 2.20089 A8 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00611 A9 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00611 A10 0.93984 0.00133 0.00000 -0.00048 -0.00067 0.93917 A11 1.98277 0.00815 0.00000 0.03170 0.03108 2.01385 A12 2.21153 -0.00602 0.00000 -0.02726 -0.02805 2.18348 A13 2.21262 0.00548 0.00000 0.03905 0.03870 2.25132 A14 1.65670 -0.00066 0.00000 0.01285 0.01293 1.66963 A15 2.08569 -0.00282 0.00000 -0.01046 -0.01182 2.07387 A16 0.93984 0.00133 0.00000 -0.00048 -0.00067 0.93917 A17 1.65670 -0.00066 0.00000 0.01285 0.01293 1.66963 A18 2.21262 0.00548 0.00000 0.03905 0.03870 2.25132 A19 2.21153 -0.00602 0.00000 -0.02726 -0.02805 2.18348 A20 1.98277 0.00815 0.00000 0.03170 0.03108 2.01385 A21 2.08569 -0.00282 0.00000 -0.01046 -0.01182 2.07387 A22 2.20802 0.00564 0.00000 -0.00672 -0.00713 2.20089 A23 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00611 A24 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00611 A25 0.93984 0.00133 0.00000 -0.00048 -0.00067 0.93917 A26 1.65670 -0.00066 0.00000 0.01285 0.01293 1.66963 A27 2.21262 0.00548 0.00000 0.03905 0.03870 2.25132 A28 2.21153 -0.00602 0.00000 -0.02726 -0.02805 2.18348 A29 1.98277 0.00815 0.00000 0.03170 0.03108 2.01385 A30 2.08569 -0.00282 0.00000 -0.01046 -0.01182 2.07387 D1 1.05341 0.00166 0.00000 -0.04047 -0.04096 1.01245 D2 -1.65770 -0.00535 0.00000 -0.05518 -0.05553 -1.71323 D3 3.13612 0.00375 0.00000 -0.01081 -0.01097 3.12515 D4 0.42501 -0.00325 0.00000 -0.02552 -0.02555 0.39947 D5 -0.09248 -0.00561 0.00000 -0.09269 -0.09242 -0.18490 D6 -2.80359 -0.01262 0.00000 -0.10740 -0.10700 -2.91058 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.82283 0.00832 0.00000 0.04856 0.04892 0.87175 D9 -1.49766 0.00880 0.00000 0.01823 0.01816 -1.47951 D10 1.49766 -0.00880 0.00000 -0.01823 -0.01816 1.47951 D11 -0.82110 -0.00047 0.00000 0.03033 0.03076 -0.79034 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82283 -0.00832 0.00000 -0.04856 -0.04892 -0.87175 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82110 0.00047 0.00000 -0.03033 -0.03076 0.79034 D16 -1.05341 -0.00166 0.00000 0.04047 0.04096 -1.01245 D17 -3.13612 -0.00375 0.00000 0.01081 0.01097 -3.12515 D18 0.09248 0.00561 0.00000 0.09269 0.09242 0.18490 D19 1.65770 0.00535 0.00000 0.05518 0.05553 1.71323 D20 -0.42501 0.00325 0.00000 0.02552 0.02555 -0.39947 D21 2.80359 0.01262 0.00000 0.10740 0.10700 2.91058 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82283 -0.00832 0.00000 -0.04856 -0.04892 -0.87175 D24 1.49766 -0.00880 0.00000 -0.01823 -0.01816 1.47951 D25 -1.49766 0.00880 0.00000 0.01823 0.01816 -1.47951 D26 0.82110 0.00047 0.00000 -0.03033 -0.03076 0.79034 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82283 0.00832 0.00000 0.04856 0.04892 0.87175 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.82110 -0.00047 0.00000 0.03033 0.03076 -0.79034 D31 1.05341 0.00166 0.00000 -0.04047 -0.04096 1.01245 D32 -1.65770 -0.00535 0.00000 -0.05518 -0.05553 -1.71323 D33 -0.09248 -0.00561 0.00000 -0.09269 -0.09242 -0.18490 D34 -2.80359 -0.01262 0.00000 -0.10740 -0.10700 -2.91058 D35 3.13612 0.00375 0.00000 -0.01081 -0.01097 3.12515 D36 0.42501 -0.00325 0.00000 -0.02552 -0.02555 0.39947 D37 -1.05341 -0.00166 0.00000 0.04047 0.04096 -1.01245 D38 0.09248 0.00561 0.00000 0.09269 0.09242 0.18490 D39 -3.13612 -0.00375 0.00000 0.01081 0.01097 -3.12515 D40 1.65770 0.00535 0.00000 0.05518 0.05553 1.71323 D41 2.80359 0.01262 0.00000 0.10740 0.10700 2.91058 D42 -0.42501 0.00325 0.00000 0.02552 0.02555 -0.39947 Item Value Threshold Converged? Maximum Force 0.021824 0.000450 NO RMS Force 0.007633 0.000300 NO Maximum Displacement 0.108919 0.001800 NO RMS Displacement 0.040513 0.001200 NO Predicted change in Energy=-2.185933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512284 -0.809002 0.244956 2 6 0 -0.676253 -0.939661 -0.869831 3 6 0 0.660174 -1.354984 -0.854213 4 6 0 -0.660174 1.354984 0.854213 5 6 0 0.676253 0.939661 0.869831 6 6 0 1.512284 0.809002 -0.244956 7 1 0 -2.511881 -0.458741 0.035378 8 1 0 -0.957019 -0.337108 -1.724055 9 1 0 0.957019 0.337108 1.724055 10 1 0 1.283357 1.164475 -1.236607 11 1 0 2.511881 0.458741 -0.035378 12 1 0 -1.283357 -1.164475 1.236607 13 1 0 1.148784 -1.378739 -1.816759 14 1 0 1.167260 -1.780364 -0.003299 15 1 0 -1.167260 1.780364 0.003299 16 1 0 -1.148784 1.378739 1.816759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399561 0.000000 3 C 2.495164 1.399561 0.000000 4 C 2.404188 2.870189 3.464962 0.000000 5 C 2.870189 2.896127 2.870189 1.399561 0.000000 6 C 3.464962 2.870189 2.404188 2.495164 1.399561 7 H 1.079722 2.102432 3.414170 2.718255 3.579949 8 H 2.099525 1.082404 2.099525 3.098186 3.320536 9 H 3.098186 3.320536 3.098186 2.099525 1.082404 10 H 3.728974 2.898617 2.623405 2.860967 2.203678 11 H 4.228435 3.579949 2.718255 3.414170 2.102432 12 H 1.078026 2.203678 2.860967 2.623405 2.898617 13 H 3.414170 2.102432 1.079722 4.228435 3.579949 14 H 2.860967 2.203678 1.078026 3.728974 2.898617 15 H 2.623405 2.898617 3.728974 1.078026 2.203678 16 H 2.718255 3.579949 4.228435 1.079722 2.102432 6 7 8 9 10 6 C 0.000000 7 H 4.228435 0.000000 8 H 3.098186 2.351169 0.000000 9 H 2.099525 3.939323 4.000945 0.000000 10 H 1.078026 4.319329 2.740737 3.091367 0.000000 11 H 1.079722 5.107344 3.939323 2.351169 1.857493 12 H 3.728974 1.857493 3.091367 2.740737 4.257794 13 H 2.718255 4.204436 2.351169 3.939323 2.612015 14 H 2.623405 3.909509 3.091367 2.740737 3.194777 15 H 2.860967 2.612015 2.740737 3.091367 2.814642 16 H 3.414170 2.899601 3.939323 2.351169 3.909509 11 12 13 14 15 11 H 0.000000 12 H 4.319329 0.000000 13 H 2.899601 3.909509 0.000000 14 H 2.612015 2.814642 1.857493 0.000000 15 H 3.909509 3.194777 4.319329 4.257794 0.000000 16 H 4.204436 2.612015 5.107344 4.319329 1.857493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.202094 -1.247582 2 6 0 -0.625729 1.305891 0.000000 3 6 0 0.000000 1.202094 1.247582 4 6 0 0.000000 -1.202094 -1.247582 5 6 0 0.625729 -1.305891 0.000000 6 6 0 0.000000 -1.202094 1.247582 7 1 0 -0.653383 1.294223 -2.102218 8 1 0 -1.684198 1.079523 0.000000 9 1 0 1.684198 -1.079523 0.000000 10 1 0 -1.066052 -1.189615 1.407321 11 1 0 0.653383 -1.294223 2.102218 12 1 0 1.066052 1.189615 -1.407321 13 1 0 -0.653383 1.294223 2.102218 14 1 0 1.066052 1.189615 1.407321 15 1 0 -1.066052 -1.189615 -1.407321 16 1 0 0.653383 -1.294223 -2.102218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2968091 3.4493776 2.1981059 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 222.7612721870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.579347147 A.U. after 10 cycles Convg = 0.2716D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018207151 0.027942854 -0.018806722 2 6 0.013073456 -0.002713043 0.027186713 3 6 -0.013176513 0.035830194 -0.002927949 4 6 0.013176513 -0.035830194 0.002927949 5 6 -0.013073456 0.002713043 -0.027186713 6 6 -0.018207151 -0.027942854 0.018806722 7 1 0.002059364 -0.002685193 0.009408800 8 1 -0.006657357 -0.017108439 -0.004659817 9 1 0.006657357 0.017108439 0.004659817 10 1 0.002967644 0.009133110 0.009774986 11 1 -0.002059364 0.002685193 -0.009408800 12 1 -0.002967644 -0.009133110 -0.009774986 13 1 0.005131391 -0.003457255 0.007854488 14 1 -0.009446658 -0.007504805 -0.006496886 15 1 0.009446658 0.007504805 0.006496886 16 1 -0.005131391 0.003457255 -0.007854488 ------------------------------------------------------------------- Cartesian Forces: Max 0.035830194 RMS 0.014117976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016814815 RMS 0.005725345 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 --- 0.00437 0.00883 0.00921 0.01517 0.01617 Eigenvalues --- 0.01625 0.02203 0.02214 0.02218 0.02221 Eigenvalues --- 0.02674 0.02748 0.03039 0.03473 0.06253 Eigenvalues --- 0.06900 0.09776 0.09985 0.10039 0.11660 Eigenvalues --- 0.11717 0.12477 0.13440 0.13658 0.14907 Eigenvalues --- 0.14923 0.17687 0.21617 0.34428 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34518 0.34597 0.34623 0.35486 0.37206 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D25 D24 1 0.23100 0.23100 0.22176 0.22176 0.22176 D10 D15 D26 D30 D11 1 0.22176 0.22020 0.22020 0.22020 0.22020 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03535 -0.03535 0.00000 0.01625 2 R2 -0.65753 0.65753 -0.01455 0.00883 3 R3 0.00177 -0.00177 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00503 0.01517 5 R5 -0.03535 0.03535 0.00000 0.01617 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65753 -0.65753 0.00000 0.02203 8 R8 -0.00177 0.00177 0.00000 0.02214 9 R9 -0.00130 0.00130 0.00281 0.02218 10 R10 -0.03535 0.03535 0.00000 0.02221 11 R11 -0.00130 0.00130 0.00000 0.02674 12 R12 -0.00177 0.00177 -0.00067 0.02748 13 R13 0.03535 -0.03535 0.00000 0.03039 14 R14 0.00000 0.00000 0.00000 0.03473 15 R15 0.00130 -0.00130 0.00000 0.06253 16 R16 0.00177 -0.00177 -0.01415 0.06900 17 A1 0.07696 -0.07696 0.00541 0.09776 18 A2 0.00780 -0.00780 0.00000 0.09985 19 A3 -0.00073 0.00073 0.00000 0.10039 20 A4 -0.01737 0.01737 0.00000 0.11660 21 A5 -0.00109 0.00109 0.00000 0.11717 22 A6 -0.01573 0.01573 0.00000 0.12477 23 A7 0.00000 0.00000 -0.00246 0.13440 24 A8 0.00983 -0.00983 0.00000 0.13658 25 A9 -0.00983 0.00983 0.00000 0.14907 26 A10 -0.07696 0.07696 0.00000 0.14923 27 A11 -0.00780 0.00780 0.00000 0.17687 28 A12 0.00073 -0.00073 0.00197 0.21617 29 A13 0.01737 -0.01737 -0.00325 0.34428 30 A14 0.00109 -0.00109 0.00000 0.34435 31 A15 0.01573 -0.01573 0.00000 0.34436 32 A16 -0.07696 0.07696 0.00000 0.34436 33 A17 0.00109 -0.00109 0.00000 0.34440 34 A18 0.01737 -0.01737 0.00000 0.34440 35 A19 0.00073 -0.00073 0.00000 0.34440 36 A20 -0.00780 0.00780 -0.00530 0.34518 37 A21 0.01573 -0.01573 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00464 0.34623 39 A23 -0.00983 0.00983 -0.01328 0.35486 40 A24 0.00983 -0.00983 0.00000 0.37206 41 A25 0.07696 -0.07696 0.00000 0.39076 42 A26 -0.00109 0.00109 0.00000 0.39076 43 A27 -0.01737 0.01737 0.000001000.00000 44 A28 -0.00073 0.00073 0.000001000.00000 45 A29 0.00780 -0.00780 0.000001000.00000 46 A30 -0.01573 0.01573 0.000001000.00000 47 D1 0.07063 -0.07063 0.000001000.00000 48 D2 0.07265 -0.07265 0.000001000.00000 49 D3 0.05331 -0.05331 0.000001000.00000 50 D4 0.05533 -0.05533 0.000001000.00000 51 D5 -0.00854 0.00854 0.000001000.00000 52 D6 -0.00652 0.00652 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.03739 0.000001000.00000 55 D9 0.08016 -0.08016 0.000001000.00000 56 D10 -0.08016 0.08016 0.000001000.00000 57 D11 -0.04278 0.04278 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.03739 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04278 -0.04278 0.000001000.00000 62 D16 0.07063 -0.07063 0.000001000.00000 63 D17 0.05331 -0.05331 0.000001000.00000 64 D18 -0.00854 0.00854 0.000001000.00000 65 D19 0.07265 -0.07265 0.000001000.00000 66 D20 0.05533 -0.05533 0.000001000.00000 67 D21 -0.00652 0.00652 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.03739 0.000001000.00000 70 D24 0.08016 -0.08016 0.000001000.00000 71 D25 -0.08016 0.08016 0.000001000.00000 72 D26 -0.04278 0.04278 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.03739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04278 -0.04278 0.000001000.00000 77 D31 -0.07063 0.07063 0.000001000.00000 78 D32 -0.07265 0.07265 0.000001000.00000 79 D33 0.00854 -0.00854 0.000001000.00000 80 D34 0.00652 -0.00652 0.000001000.00000 81 D35 -0.05331 0.05331 0.000001000.00000 82 D36 -0.05533 0.05533 0.000001000.00000 83 D37 -0.07063 0.07063 0.000001000.00000 84 D38 0.00854 -0.00854 0.000001000.00000 85 D39 -0.05331 0.05331 0.000001000.00000 86 D40 -0.07265 0.07265 0.000001000.00000 87 D41 0.00652 -0.00652 0.000001000.00000 88 D42 -0.05533 0.05533 0.000001000.00000 RFO step: Lambda0=1.624749131D-02 Lambda=-1.38273284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03877723 RMS(Int)= 0.00149155 Iteration 2 RMS(Cart)= 0.00161578 RMS(Int)= 0.00063915 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00063915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063915 ClnCor: largest displacement from symmetrization is 1.24D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64479 -0.01245 0.00000 -0.01503 -0.01525 2.62954 R2 6.54783 -0.01681 0.00000 -0.18499 -0.18484 6.36299 R3 2.04038 -0.00460 0.00000 -0.00491 -0.00491 2.03547 R4 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R5 2.64479 -0.01245 0.00000 -0.01504 -0.01525 2.62954 R6 2.04545 -0.00412 0.00000 -0.00275 -0.00275 2.04270 R7 6.54783 -0.01681 0.00000 -0.18476 -0.18484 6.36299 R8 2.04038 -0.00460 0.00000 -0.00491 -0.00491 2.03547 R9 2.03717 -0.00661 0.00000 -0.00374 -0.00373 2.03344 R10 2.64479 -0.01245 0.00000 -0.01504 -0.01525 2.62954 R11 2.03717 -0.00661 0.00000 -0.00374 -0.00373 2.03344 R12 2.04038 -0.00460 0.00000 -0.00491 -0.00491 2.03547 R13 2.64479 -0.01245 0.00000 -0.01503 -0.01525 2.62954 R14 2.04545 -0.00412 0.00000 -0.00275 -0.00275 2.04270 R15 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R16 2.04038 -0.00460 0.00000 -0.00491 -0.00491 2.03547 A1 0.93917 0.00184 0.00000 0.01252 0.01237 0.95155 A2 2.01385 0.00580 0.00000 0.02692 0.02553 2.03938 A3 2.18348 -0.00468 0.00000 -0.02755 -0.02885 2.15463 A4 2.25132 0.00494 0.00000 0.05129 0.05070 2.30202 A5 1.66963 -0.00097 0.00000 0.00822 0.00834 1.67797 A6 2.07387 -0.00231 0.00000 -0.01438 -0.01627 2.05759 A7 2.20089 0.00237 0.00000 -0.01360 -0.01386 2.18703 A8 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374 A9 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374 A10 0.93917 0.00184 0.00000 0.01250 0.01237 0.95155 A11 2.01385 0.00580 0.00000 0.02692 0.02553 2.03938 A12 2.18348 -0.00468 0.00000 -0.02755 -0.02885 2.15463 A13 2.25132 0.00494 0.00000 0.05130 0.05070 2.30202 A14 1.66963 -0.00097 0.00000 0.00822 0.00834 1.67797 A15 2.07387 -0.00231 0.00000 -0.01438 -0.01627 2.05759 A16 0.93917 0.00184 0.00000 0.01250 0.01237 0.95155 A17 1.66963 -0.00097 0.00000 0.00822 0.00834 1.67797 A18 2.25132 0.00494 0.00000 0.05130 0.05070 2.30202 A19 2.18348 -0.00468 0.00000 -0.02755 -0.02885 2.15463 A20 2.01385 0.00580 0.00000 0.02692 0.02553 2.03938 A21 2.07387 -0.00231 0.00000 -0.01438 -0.01627 2.05759 A22 2.20089 0.00237 0.00000 -0.01360 -0.01386 2.18703 A23 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374 A24 2.00611 -0.00032 0.00000 0.00752 0.00763 2.01374 A25 0.93917 0.00184 0.00000 0.01252 0.01237 0.95155 A26 1.66963 -0.00097 0.00000 0.00822 0.00834 1.67797 A27 2.25132 0.00494 0.00000 0.05129 0.05070 2.30202 A28 2.18348 -0.00468 0.00000 -0.02755 -0.02885 2.15463 A29 2.01385 0.00580 0.00000 0.02692 0.02553 2.03938 A30 2.07387 -0.00231 0.00000 -0.01438 -0.01627 2.05759 D1 1.01245 -0.00030 0.00000 -0.06512 -0.06573 0.94672 D2 -1.71323 -0.00507 0.00000 -0.07153 -0.07203 -1.78526 D3 3.12515 0.00275 0.00000 -0.01518 -0.01526 3.10989 D4 0.39947 -0.00202 0.00000 -0.02159 -0.02157 0.37790 D5 -0.18490 -0.00562 0.00000 -0.12070 -0.12032 -0.30522 D6 -2.91058 -0.01040 0.00000 -0.12711 -0.12662 -3.03721 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.87175 0.00628 0.00000 0.04991 0.05035 0.92210 D9 -1.47951 0.00650 0.00000 0.01440 0.01453 -1.46497 D10 1.47951 -0.00650 0.00000 -0.01440 -0.01453 1.46497 D11 -0.79034 -0.00023 0.00000 0.03551 0.03582 -0.75452 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.87175 -0.00628 0.00000 -0.04991 -0.05035 -0.92210 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.79034 0.00023 0.00000 -0.03551 -0.03582 0.75452 D16 -1.01245 0.00030 0.00000 0.06514 0.06573 -0.94672 D17 -3.12515 -0.00275 0.00000 0.01519 0.01526 -3.10989 D18 0.18490 0.00562 0.00000 0.12069 0.12032 0.30522 D19 1.71323 0.00507 0.00000 0.07156 0.07203 1.78526 D20 -0.39947 0.00202 0.00000 0.02161 0.02157 -0.37790 D21 2.91058 0.01040 0.00000 0.12711 0.12662 3.03721 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87175 -0.00628 0.00000 -0.04990 -0.05035 -0.92210 D24 1.47951 -0.00650 0.00000 -0.01437 -0.01453 1.46497 D25 -1.47951 0.00650 0.00000 0.01437 0.01453 -1.46497 D26 0.79034 0.00023 0.00000 -0.03553 -0.03582 0.75452 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87175 0.00628 0.00000 0.04990 0.05035 0.92210 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.79034 -0.00023 0.00000 0.03553 0.03582 -0.75452 D31 1.01245 -0.00030 0.00000 -0.06514 -0.06573 0.94672 D32 -1.71323 -0.00507 0.00000 -0.07156 -0.07203 -1.78526 D33 -0.18490 -0.00562 0.00000 -0.12069 -0.12032 -0.30522 D34 -2.91058 -0.01040 0.00000 -0.12711 -0.12662 -3.03721 D35 3.12515 0.00275 0.00000 -0.01519 -0.01526 3.10989 D36 0.39947 -0.00202 0.00000 -0.02161 -0.02157 0.37790 D37 -1.01245 0.00030 0.00000 0.06512 0.06573 -0.94672 D38 0.18490 0.00562 0.00000 0.12070 0.12032 0.30522 D39 -3.12515 -0.00275 0.00000 0.01518 0.01526 -3.10989 D40 1.71323 0.00507 0.00000 0.07153 0.07203 1.78526 D41 2.91058 0.01040 0.00000 0.12711 0.12662 3.03721 D42 -0.39947 0.00202 0.00000 0.02159 0.02157 -0.37790 Item Value Threshold Converged? Maximum Force 0.016815 0.000450 NO RMS Force 0.005725 0.000300 NO Maximum Displacement 0.113364 0.001800 NO RMS Displacement 0.038776 0.001200 NO Predicted change in Energy=-1.860312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485192 -0.754086 0.244908 2 6 0 -0.671563 -0.916185 -0.872224 3 6 0 0.667079 -1.294994 -0.844047 4 6 0 -0.667079 1.294994 0.844047 5 6 0 0.671563 0.916185 0.872224 6 6 0 1.485192 0.754086 -0.244908 7 1 0 -2.495943 -0.426965 0.067215 8 1 0 -0.980463 -0.371477 -1.753318 9 1 0 0.980463 0.371477 1.753318 10 1 0 1.250200 1.159247 -1.213673 11 1 0 2.495943 0.426965 -0.067215 12 1 0 -1.250200 -1.159247 1.213673 13 1 0 1.177087 -1.350071 -1.791179 14 1 0 1.134547 -1.758582 0.007095 15 1 0 -1.134547 1.758582 -0.007095 16 1 0 -1.177087 1.350071 1.791179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391493 0.000000 3 C 2.471978 1.391493 0.000000 4 C 2.286264 2.799093 3.367147 0.000000 5 C 2.799093 2.864380 2.799093 1.391493 0.000000 6 C 3.367147 2.799093 2.286264 2.471978 1.391493 7 H 1.077126 2.109560 3.404200 2.629326 3.533438 8 H 2.096199 1.080950 2.096199 3.101877 3.358681 9 H 3.101877 3.358681 3.101877 2.096199 1.080950 10 H 3.642893 2.849067 2.549501 2.815776 2.178271 11 H 4.164340 3.533438 2.629326 3.404200 2.109560 12 H 1.076049 2.178271 2.815776 2.549501 2.849067 13 H 3.404200 2.109560 1.077126 4.164340 3.533438 14 H 2.815776 2.178271 1.076049 3.642893 2.849067 15 H 2.549501 2.849067 3.642893 1.076049 2.178271 16 H 2.629326 3.533438 4.164340 1.077126 2.109560 6 7 8 9 10 6 C 0.000000 7 H 4.164340 0.000000 8 H 3.101877 2.369409 0.000000 9 H 2.096199 3.945358 4.085794 0.000000 10 H 1.076049 4.265012 2.758657 3.081619 0.000000 11 H 1.077126 5.066181 3.945358 2.369409 1.844581 12 H 3.642893 1.844581 3.081619 2.758657 4.185621 13 H 2.629326 4.218637 2.369409 3.945358 2.575953 14 H 2.549501 3.867463 3.081619 2.758657 3.165024 15 H 2.815776 2.575953 2.758657 3.081619 2.738987 16 H 3.404200 2.805225 3.945358 2.369409 3.867463 11 12 13 14 15 11 H 0.000000 12 H 4.265012 0.000000 13 H 2.805225 3.867463 0.000000 14 H 2.575953 2.738987 1.844581 0.000000 15 H 3.867463 3.165024 4.265012 4.185621 0.000000 16 H 4.218637 2.575953 5.066181 4.265012 1.844581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.143132 -1.235989 2 6 0 -0.622099 1.290024 0.000000 3 6 0 0.000000 1.143132 1.235989 4 6 0 0.000000 -1.143132 -1.235989 5 6 0 0.622099 -1.290024 0.000000 6 6 0 0.000000 -1.143132 1.235989 7 1 0 -0.619883 1.258200 -2.109319 8 1 0 -1.693039 1.143261 0.000000 9 1 0 1.693039 -1.143261 0.000000 10 1 0 -1.067439 -1.168297 1.369493 11 1 0 0.619883 -1.258200 2.109319 12 1 0 1.067439 1.168297 -1.369493 13 1 0 -0.619883 1.258200 2.109319 14 1 0 1.067439 1.168297 1.369493 15 1 0 -1.067439 -1.168297 -1.369493 16 1 0 0.619883 -1.258200 -2.109319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745539 3.6518230 2.2918240 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8710937622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.597542440 A.U. after 10 cycles Convg = 0.3671D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014322076 0.021043165 -0.011049816 2 6 0.006785178 -0.001191125 0.014002251 3 6 -0.007850072 0.026615468 0.000168330 4 6 0.007850072 -0.026615468 -0.000168330 5 6 -0.006785178 0.001191125 -0.014002251 6 6 -0.014322076 -0.021043165 0.011049816 7 1 0.000985448 -0.002116864 0.006482907 8 1 -0.004875919 -0.013186398 -0.003087052 9 1 0.004875919 0.013186398 0.003087052 10 1 0.002751304 0.006766038 0.006840988 11 1 -0.000985448 0.002116864 -0.006482907 12 1 -0.002751304 -0.006766038 -0.006840988 13 1 0.003657784 -0.002788475 0.005130820 14 1 -0.006405737 -0.005847606 -0.004992004 15 1 0.006405737 0.005847606 0.004992004 16 1 -0.003657784 0.002788475 -0.005130820 ------------------------------------------------------------------- Cartesian Forces: Max 0.026615468 RMS 0.009759681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011963126 RMS 0.003945121 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 --- 0.00443 0.00896 0.01160 0.01456 0.01523 Eigenvalues --- 0.01621 0.02171 0.02184 0.02185 0.02242 Eigenvalues --- 0.02573 0.02701 0.03095 0.03475 0.06073 Eigenvalues --- 0.06793 0.09414 0.09623 0.09726 0.11519 Eigenvalues --- 0.12175 0.12322 0.13280 0.13679 0.14908 Eigenvalues --- 0.14919 0.17787 0.21521 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34518 0.34597 0.34621 0.35583 0.37365 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D25 D9 D10 1 0.23445 0.23445 0.22172 0.22172 0.22172 D24 D26 D15 D11 D30 1 0.22172 0.22127 0.22127 0.22127 0.22127 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03386 -0.00545 0.00000 0.01456 2 R2 -0.65777 0.65996 0.00000 0.00896 3 R3 0.00177 0.00000 -0.02241 0.01160 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03386 0.00545 0.00858 0.01523 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65777 -0.65996 0.00000 0.02171 8 R8 -0.00177 0.00000 0.00000 0.02184 9 R9 -0.00130 0.00000 0.00000 0.02185 10 R10 -0.03386 0.00545 -0.00502 0.02242 11 R11 -0.00130 0.00000 0.00000 0.02573 12 R12 -0.00177 0.00000 0.00097 0.02701 13 R13 0.03386 -0.00545 0.00000 0.03095 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00130 0.00000 0.00000 0.06073 16 R16 0.00177 0.00000 -0.02023 0.06793 17 A1 0.07602 -0.07955 0.00646 0.09414 18 A2 0.00606 -0.00460 0.00000 0.09623 19 A3 -0.00432 0.00913 0.00000 0.09726 20 A4 -0.01681 0.01007 0.00000 0.11519 21 A5 0.00122 0.00418 0.00000 0.12175 22 A6 -0.01600 0.01205 0.00000 0.12322 23 A7 0.00000 0.00000 -0.00336 0.13280 24 A8 0.01009 0.00009 0.00000 0.13679 25 A9 -0.01009 -0.00009 0.00000 0.14908 26 A10 -0.07602 0.07955 0.00000 0.14919 27 A11 -0.00606 0.00460 0.00000 0.17787 28 A12 0.00432 -0.00913 -0.00007 0.21521 29 A13 0.01681 -0.01007 -0.00312 0.34433 30 A14 -0.00122 -0.00418 0.00000 0.34436 31 A15 0.01600 -0.01205 0.00000 0.34436 32 A16 -0.07602 0.07955 0.00000 0.34436 33 A17 -0.00122 -0.00418 0.00000 0.34440 34 A18 0.01681 -0.01007 0.00000 0.34440 35 A19 0.00432 -0.00913 0.00000 0.34440 36 A20 -0.00606 0.00460 -0.00680 0.34518 37 A21 0.01600 -0.01205 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00604 0.34621 39 A23 -0.01009 -0.00009 -0.01459 0.35583 40 A24 0.01009 0.00009 0.00000 0.37365 41 A25 0.07602 -0.07955 0.00000 0.39076 42 A26 0.00122 0.00418 0.00000 0.39076 43 A27 -0.01681 0.01007 0.000001000.00000 44 A28 -0.00432 0.00913 0.000001000.00000 45 A29 0.00606 -0.00460 0.000001000.00000 46 A30 -0.01600 0.01205 0.000001000.00000 47 D1 0.06831 -0.06530 0.000001000.00000 48 D2 0.07039 -0.06528 0.000001000.00000 49 D3 0.05432 -0.06085 0.000001000.00000 50 D4 0.05640 -0.06083 0.000001000.00000 51 D5 -0.00853 0.01117 0.000001000.00000 52 D6 -0.00645 0.01119 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.04066 0.000001000.00000 55 D9 0.08224 -0.07882 0.000001000.00000 56 D10 -0.08224 0.07882 0.000001000.00000 57 D11 -0.04485 0.03816 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.04066 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04485 -0.03816 0.000001000.00000 62 D16 0.06831 -0.06530 0.000001000.00000 63 D17 0.05432 -0.06085 0.000001000.00000 64 D18 -0.00853 0.01117 0.000001000.00000 65 D19 0.07039 -0.06528 0.000001000.00000 66 D20 0.05640 -0.06083 0.000001000.00000 67 D21 -0.00645 0.01119 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.04066 0.000001000.00000 70 D24 0.08224 -0.07882 0.000001000.00000 71 D25 -0.08224 0.07882 0.000001000.00000 72 D26 -0.04485 0.03816 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.04066 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04485 -0.03816 0.000001000.00000 77 D31 -0.06831 0.06530 0.000001000.00000 78 D32 -0.07039 0.06528 0.000001000.00000 79 D33 0.00853 -0.01117 0.000001000.00000 80 D34 0.00645 -0.01119 0.000001000.00000 81 D35 -0.05432 0.06085 0.000001000.00000 82 D36 -0.05640 0.06083 0.000001000.00000 83 D37 -0.06831 0.06530 0.000001000.00000 84 D38 0.00853 -0.01117 0.000001000.00000 85 D39 -0.05432 0.06085 0.000001000.00000 86 D40 -0.07039 0.06528 0.000001000.00000 87 D41 0.00645 -0.01119 0.000001000.00000 88 D42 -0.05640 0.06083 0.000001000.00000 RFO step: Lambda0=1.456373147D-02 Lambda=-2.28447315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.04061232 RMS(Int)= 0.00185690 Iteration 2 RMS(Cart)= 0.00213849 RMS(Int)= 0.00072271 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00072270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072270 ClnCor: largest displacement from symmetrization is 1.31D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00667 0.00000 -0.01262 -0.01240 2.61714 R2 6.36299 -0.01196 0.00000 -0.17410 -0.17430 6.18869 R3 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03109 R4 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R5 2.62954 -0.00667 0.00000 -0.01262 -0.01240 2.61714 R6 2.04270 -0.00274 0.00000 -0.00407 -0.00407 2.03863 R7 6.36299 -0.01196 0.00000 -0.17408 -0.17430 6.18869 R8 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03109 R9 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R10 2.62954 -0.00667 0.00000 -0.01262 -0.01240 2.61714 R11 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R12 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03109 R13 2.62954 -0.00667 0.00000 -0.01262 -0.01240 2.61714 R14 2.04270 -0.00274 0.00000 -0.00407 -0.00407 2.03863 R15 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R16 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03109 A1 0.95155 0.00182 0.00000 0.01787 0.01782 0.96937 A2 2.03938 0.00370 0.00000 0.02938 0.02735 2.06672 A3 2.15463 -0.00345 0.00000 -0.03330 -0.03463 2.12000 A4 2.30202 0.00394 0.00000 0.05722 0.05637 2.35839 A5 1.67797 -0.00095 0.00000 0.00289 0.00317 1.68113 A6 2.05759 -0.00179 0.00000 -0.02165 -0.02333 2.03426 A7 2.18703 -0.00074 0.00000 -0.02797 -0.02762 2.15940 A8 2.01374 0.00087 0.00000 0.01568 0.01555 2.02929 A9 2.01374 0.00087 0.00000 0.01568 0.01555 2.02929 A10 0.95155 0.00182 0.00000 0.01787 0.01782 0.96937 A11 2.03938 0.00370 0.00000 0.02938 0.02735 2.06672 A12 2.15463 -0.00345 0.00000 -0.03330 -0.03463 2.12000 A13 2.30202 0.00394 0.00000 0.05722 0.05637 2.35839 A14 1.67797 -0.00095 0.00000 0.00289 0.00317 1.68113 A15 2.05759 -0.00179 0.00000 -0.02165 -0.02333 2.03426 A16 0.95155 0.00182 0.00000 0.01787 0.01782 0.96937 A17 1.67797 -0.00095 0.00000 0.00289 0.00317 1.68113 A18 2.30202 0.00394 0.00000 0.05722 0.05637 2.35839 A19 2.15463 -0.00345 0.00000 -0.03330 -0.03463 2.12000 A20 2.03938 0.00370 0.00000 0.02938 0.02735 2.06672 A21 2.05759 -0.00179 0.00000 -0.02165 -0.02333 2.03426 A22 2.18703 -0.00074 0.00000 -0.02797 -0.02762 2.15940 A23 2.01374 0.00087 0.00000 0.01568 0.01555 2.02929 A24 2.01374 0.00087 0.00000 0.01568 0.01555 2.02929 A25 0.95155 0.00182 0.00000 0.01787 0.01782 0.96937 A26 1.67797 -0.00095 0.00000 0.00289 0.00317 1.68113 A27 2.30202 0.00394 0.00000 0.05722 0.05637 2.35839 A28 2.15463 -0.00345 0.00000 -0.03330 -0.03463 2.12000 A29 2.03938 0.00370 0.00000 0.02938 0.02735 2.06672 A30 2.05759 -0.00179 0.00000 -0.02165 -0.02333 2.03426 D1 0.94672 -0.00116 0.00000 -0.06328 -0.06381 0.88291 D2 -1.78526 -0.00424 0.00000 -0.07760 -0.07823 -1.86349 D3 3.10989 0.00202 0.00000 -0.00551 -0.00525 3.10464 D4 0.37790 -0.00106 0.00000 -0.01984 -0.01967 0.35823 D5 -0.30522 -0.00474 0.00000 -0.11663 -0.11610 -0.42132 D6 -3.03721 -0.00782 0.00000 -0.13096 -0.13052 3.11546 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.92210 0.00444 0.00000 0.05266 0.05317 0.97527 D9 -1.46497 0.00453 0.00000 0.02269 0.02324 -1.44173 D10 1.46497 -0.00453 0.00000 -0.02269 -0.02324 1.44173 D11 -0.75452 -0.00009 0.00000 0.02997 0.02993 -0.72459 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92210 -0.00444 0.00000 -0.05266 -0.05317 -0.97527 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75452 0.00009 0.00000 -0.02997 -0.02993 0.72459 D16 -0.94672 0.00116 0.00000 0.06328 0.06381 -0.88291 D17 -3.10989 -0.00202 0.00000 0.00551 0.00525 -3.10464 D18 0.30522 0.00474 0.00000 0.11663 0.11610 0.42132 D19 1.78526 0.00424 0.00000 0.07761 0.07823 1.86349 D20 -0.37790 0.00106 0.00000 0.01984 0.01967 -0.35823 D21 3.03721 0.00782 0.00000 0.13096 0.13052 -3.11546 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92210 -0.00444 0.00000 -0.05265 -0.05317 -0.97527 D24 1.46497 -0.00453 0.00000 -0.02268 -0.02324 1.44173 D25 -1.46497 0.00453 0.00000 0.02268 0.02324 -1.44173 D26 0.75452 0.00009 0.00000 -0.02997 -0.02993 0.72459 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.92210 0.00444 0.00000 0.05265 0.05317 0.97527 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75452 -0.00009 0.00000 0.02997 0.02993 -0.72459 D31 0.94672 -0.00116 0.00000 -0.06328 -0.06381 0.88291 D32 -1.78526 -0.00424 0.00000 -0.07761 -0.07823 -1.86349 D33 -0.30522 -0.00474 0.00000 -0.11663 -0.11610 -0.42132 D34 -3.03721 -0.00782 0.00000 -0.13096 -0.13052 3.11546 D35 3.10989 0.00202 0.00000 -0.00551 -0.00525 3.10464 D36 0.37790 -0.00106 0.00000 -0.01984 -0.01967 0.35823 D37 -0.94672 0.00116 0.00000 0.06328 0.06381 -0.88291 D38 0.30522 0.00474 0.00000 0.11663 0.11610 0.42132 D39 -3.10989 -0.00202 0.00000 0.00551 0.00525 -3.10464 D40 1.78526 0.00424 0.00000 0.07760 0.07823 1.86349 D41 3.03721 0.00782 0.00000 0.13096 0.13052 -3.11546 D42 -0.37790 0.00106 0.00000 0.01984 0.01967 -0.35823 Item Value Threshold Converged? Maximum Force 0.011963 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.104600 0.001800 NO RMS Displacement 0.040331 0.001200 NO Predicted change in Energy=-1.351222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458090 -0.705181 0.240739 2 6 0 -0.671941 -0.894900 -0.883544 3 6 0 0.668527 -1.239642 -0.835237 4 6 0 -0.668527 1.239642 0.835237 5 6 0 0.671941 0.894900 0.883544 6 6 0 1.458090 0.705181 -0.240739 7 1 0 -2.481112 -0.404947 0.104747 8 1 0 -1.008973 -0.414044 -1.788524 9 1 0 1.008973 0.414044 1.788524 10 1 0 1.213596 1.164697 -1.179443 11 1 0 2.481112 0.404947 -0.104747 12 1 0 -1.213596 -1.164697 1.179443 13 1 0 1.206612 -1.331746 -1.761082 14 1 0 1.087320 -1.742964 0.015279 15 1 0 -1.087320 1.742964 -0.015279 16 1 0 -1.206612 1.331746 1.761082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384932 0.000000 3 C 2.442515 1.384932 0.000000 4 C 2.181553 2.740527 3.274912 0.000000 5 C 2.740527 2.851667 2.740527 1.384932 0.000000 6 C 3.274912 2.740527 2.181553 2.442515 1.384932 7 H 1.074805 2.118931 3.391240 2.554164 3.498267 8 H 2.098660 1.078796 2.098660 3.120048 3.417419 9 H 3.120048 3.417419 3.120048 2.098660 1.078796 10 H 3.556862 2.807979 2.489262 2.758068 2.149906 11 H 4.107196 3.498267 2.554164 3.391240 2.118931 12 H 1.073358 2.149906 2.758068 2.489262 2.807979 13 H 3.391240 2.118931 1.074805 4.107196 3.498267 14 H 2.758068 2.149906 1.073358 3.556862 2.807979 15 H 2.489262 2.807979 3.556862 1.073358 2.149906 16 H 2.554164 3.498267 4.107196 1.074805 2.118931 6 7 8 9 10 6 C 0.000000 7 H 4.107196 0.000000 8 H 3.120048 2.398280 0.000000 9 H 2.098660 3.960624 4.189643 0.000000 10 H 1.073358 4.214711 2.793424 3.068253 0.000000 11 H 1.074805 5.032244 3.960624 2.398280 1.827235 12 H 3.556862 1.827235 3.068253 2.793424 4.108733 13 H 2.554164 4.235514 2.398280 3.960624 2.563315 14 H 2.489262 3.812086 3.068253 2.793424 3.146077 15 H 2.758068 2.563315 2.793424 3.068253 2.642704 16 H 3.391240 2.717333 3.960624 2.398280 3.812086 11 12 13 14 15 11 H 0.000000 12 H 4.214711 0.000000 13 H 2.717333 3.812086 0.000000 14 H 2.563315 2.642704 1.827235 0.000000 15 H 3.812086 3.146077 4.214711 4.108733 0.000000 16 H 4.235514 2.563315 5.032244 4.214711 1.827235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.090776 -1.221257 2 6 0 -0.624574 1.281760 0.000000 3 6 0 0.000000 1.090776 1.221257 4 6 0 0.000000 -1.090776 -1.221257 5 6 0 0.624574 -1.281760 0.000000 6 6 0 0.000000 -1.090776 1.221257 7 1 0 -0.576184 1.230441 -2.117757 8 1 0 -1.701696 1.221682 0.000000 9 1 0 1.701696 -1.221682 0.000000 10 1 0 -1.066681 -1.156132 1.321352 11 1 0 0.576184 -1.230441 2.117757 12 1 0 1.066681 1.156132 -1.321352 13 1 0 -0.576184 1.230441 2.117757 14 1 0 1.066681 1.156132 1.321352 15 1 0 -1.066681 -1.156132 -1.321352 16 1 0 0.576184 -1.230441 -2.117757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705220 3.8238704 2.3778589 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 228.7391762611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.610719368 A.U. after 10 cycles Convg = 0.3534D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008769660 0.014150065 -0.004184960 2 6 0.001272242 -0.000439834 0.002733003 3 6 -0.002344851 0.016943363 0.001438500 4 6 0.002344851 -0.016943363 -0.001438500 5 6 -0.001272242 0.000439834 -0.002733003 6 6 -0.008769660 -0.014150065 0.004184960 7 1 -0.000182673 -0.001349585 0.003169086 8 1 -0.003146865 -0.008572437 -0.001961512 9 1 0.003146865 0.008572437 0.001961512 10 1 0.001958804 0.004410439 0.002810183 11 1 0.000182673 0.001349585 -0.003169086 12 1 -0.001958804 -0.004410439 -0.002810183 13 1 0.002011029 -0.001900906 0.002059168 14 1 -0.002825205 -0.004192695 -0.002371821 15 1 0.002825205 0.004192695 0.002371821 16 1 -0.002011029 0.001900906 -0.002059168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016943363 RMS 0.005671480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006454260 RMS 0.002184159 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 --- 0.00448 0.00870 0.01413 0.01444 0.01550 Eigenvalues --- 0.01622 0.02151 0.02160 0.02164 0.02224 Eigenvalues --- 0.02543 0.02711 0.03202 0.03485 0.05910 Eigenvalues --- 0.06648 0.09058 0.09071 0.09285 0.11329 Eigenvalues --- 0.12161 0.12529 0.13121 0.14005 0.14906 Eigenvalues --- 0.14918 0.17876 0.21384 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34529 0.34597 0.34620 0.35748 0.37348 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.23959 0.23959 0.22288 0.22288 0.22288 D30 D9 D25 D10 D24 1 0.22288 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03206 -0.00602 0.00000 0.01444 2 R2 -0.65729 0.65648 0.00000 0.00870 3 R3 0.00177 0.00000 -0.01290 0.01413 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03206 0.00602 -0.01086 0.01550 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65729 -0.65648 0.00000 0.02151 8 R8 -0.00177 0.00000 0.00000 0.02160 9 R9 -0.00130 0.00000 0.00000 0.02164 10 R10 -0.03206 0.00602 -0.00203 0.02224 11 R11 -0.00130 0.00000 0.00000 0.02543 12 R12 -0.00177 0.00000 0.00074 0.02711 13 R13 0.03206 -0.00602 0.00000 0.03202 14 R14 0.00000 0.00000 0.00000 0.03485 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00177 0.00000 -0.01004 0.06648 17 A1 0.07526 -0.07853 0.00281 0.09058 18 A2 0.00390 -0.00751 0.00000 0.09071 19 A3 -0.00794 0.00651 0.00000 0.09285 20 A4 -0.01689 0.01412 0.00000 0.11329 21 A5 0.00391 0.00967 0.00000 0.12161 22 A6 -0.01638 0.01600 0.00000 0.12529 23 A7 0.00000 0.00000 -0.00183 0.13121 24 A8 0.01009 0.00012 0.00000 0.14005 25 A9 -0.01009 -0.00012 0.00000 0.14906 26 A10 -0.07526 0.07853 0.00000 0.14918 27 A11 -0.00390 0.00751 0.00000 0.17876 28 A12 0.00794 -0.00651 -0.00186 0.21384 29 A13 0.01689 -0.01412 -0.00061 0.34435 30 A14 -0.00391 -0.00967 0.00000 0.34436 31 A15 0.01638 -0.01600 0.00000 0.34436 32 A16 -0.07526 0.07853 0.00000 0.34436 33 A17 -0.00391 -0.00967 0.00000 0.34440 34 A18 0.01689 -0.01412 0.00000 0.34440 35 A19 0.00794 -0.00651 0.00000 0.34440 36 A20 -0.00390 0.00751 -0.00164 0.34529 37 A21 0.01638 -0.01600 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00229 0.34620 39 A23 -0.01009 -0.00012 -0.00264 0.35748 40 A24 0.01009 0.00012 0.00000 0.37348 41 A25 0.07526 -0.07853 0.00000 0.39076 42 A26 0.00391 0.00967 0.00000 0.39076 43 A27 -0.01689 0.01412 0.000001000.00000 44 A28 -0.00794 0.00651 0.000001000.00000 45 A29 0.00390 -0.00751 0.000001000.00000 46 A30 -0.01638 0.01600 0.000001000.00000 47 D1 0.06640 -0.06350 0.000001000.00000 48 D2 0.06848 -0.06348 0.000001000.00000 49 D3 0.05583 -0.05522 0.000001000.00000 50 D4 0.05791 -0.05519 0.000001000.00000 51 D5 -0.00816 -0.00740 0.000001000.00000 52 D6 -0.00608 -0.00738 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03786 -0.02691 0.000001000.00000 55 D9 0.08495 -0.09193 0.000001000.00000 56 D10 -0.08495 0.09193 0.000001000.00000 57 D11 -0.04709 0.06502 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03786 0.02691 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04709 -0.06502 0.000001000.00000 62 D16 0.06640 -0.06350 0.000001000.00000 63 D17 0.05583 -0.05522 0.000001000.00000 64 D18 -0.00816 -0.00740 0.000001000.00000 65 D19 0.06848 -0.06348 0.000001000.00000 66 D20 0.05791 -0.05519 0.000001000.00000 67 D21 -0.00608 -0.00738 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03786 -0.02691 0.000001000.00000 70 D24 0.08495 -0.09193 0.000001000.00000 71 D25 -0.08495 0.09193 0.000001000.00000 72 D26 -0.04709 0.06502 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03786 0.02691 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04709 -0.06502 0.000001000.00000 77 D31 -0.06640 0.06350 0.000001000.00000 78 D32 -0.06848 0.06348 0.000001000.00000 79 D33 0.00816 0.00740 0.000001000.00000 80 D34 0.00608 0.00738 0.000001000.00000 81 D35 -0.05583 0.05522 0.000001000.00000 82 D36 -0.05791 0.05519 0.000001000.00000 83 D37 -0.06640 0.06350 0.000001000.00000 84 D38 0.00816 0.00740 0.000001000.00000 85 D39 -0.05583 0.05522 0.000001000.00000 86 D40 -0.06848 0.06348 0.000001000.00000 87 D41 0.00608 0.00738 0.000001000.00000 88 D42 -0.05791 0.05519 0.000001000.00000 RFO step: Lambda0=1.444132220D-02 Lambda=-1.21634400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04440864 RMS(Int)= 0.00226801 Iteration 2 RMS(Cart)= 0.00296104 RMS(Int)= 0.00079403 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00079401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079401 ClnCor: largest displacement from symmetrization is 5.13D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61714 -0.00116 0.00000 0.00269 0.00304 2.62018 R2 6.18869 -0.00645 0.00000 -0.16882 -0.16900 6.01968 R3 2.03109 -0.00060 0.00000 0.00001 0.00001 2.03110 R4 2.02835 -0.00102 0.00000 0.00152 0.00152 2.02987 R5 2.61714 -0.00116 0.00000 0.00270 0.00304 2.62018 R6 2.03863 -0.00119 0.00000 -0.00267 -0.00267 2.03596 R7 6.18869 -0.00645 0.00000 -0.16978 -0.16900 6.01968 R8 2.03109 -0.00060 0.00000 0.00001 0.00001 2.03110 R9 2.02835 -0.00102 0.00000 0.00152 0.00152 2.02987 R10 2.61714 -0.00116 0.00000 0.00270 0.00304 2.62018 R11 2.02835 -0.00102 0.00000 0.00152 0.00152 2.02987 R12 2.03109 -0.00060 0.00000 0.00001 0.00001 2.03110 R13 2.61714 -0.00116 0.00000 0.00269 0.00304 2.62018 R14 2.03863 -0.00119 0.00000 -0.00267 -0.00267 2.03596 R15 2.02835 -0.00102 0.00000 0.00152 0.00152 2.02987 R16 2.03109 -0.00060 0.00000 0.00001 0.00001 2.03110 A1 0.96937 0.00139 0.00000 0.02825 0.02785 0.99722 A2 2.06672 0.00156 0.00000 0.01505 0.01253 2.07925 A3 2.12000 -0.00182 0.00000 -0.02739 -0.02875 2.09125 A4 2.35839 0.00278 0.00000 0.06558 0.06509 2.42348 A5 1.68113 -0.00084 0.00000 -0.00479 -0.00454 1.67660 A6 2.03426 -0.00116 0.00000 -0.02574 -0.02751 2.00676 A7 2.15940 -0.00209 0.00000 -0.03259 -0.03211 2.12729 A8 2.02929 0.00121 0.00000 0.01687 0.01671 2.04600 A9 2.02929 0.00121 0.00000 0.01687 0.01671 2.04600 A10 0.96937 0.00139 0.00000 0.02836 0.02785 0.99722 A11 2.06672 0.00156 0.00000 0.01506 0.01253 2.07925 A12 2.12000 -0.00182 0.00000 -0.02740 -0.02875 2.09125 A13 2.35839 0.00278 0.00000 0.06555 0.06509 2.42348 A14 1.68113 -0.00084 0.00000 -0.00481 -0.00454 1.67660 A15 2.03426 -0.00116 0.00000 -0.02576 -0.02751 2.00676 A16 0.96937 0.00139 0.00000 0.02836 0.02785 0.99722 A17 1.68113 -0.00084 0.00000 -0.00481 -0.00454 1.67660 A18 2.35839 0.00278 0.00000 0.06555 0.06509 2.42348 A19 2.12000 -0.00182 0.00000 -0.02740 -0.02875 2.09125 A20 2.06672 0.00156 0.00000 0.01506 0.01253 2.07925 A21 2.03426 -0.00116 0.00000 -0.02576 -0.02751 2.00676 A22 2.15940 -0.00209 0.00000 -0.03259 -0.03211 2.12729 A23 2.02929 0.00121 0.00000 0.01687 0.01671 2.04600 A24 2.02929 0.00121 0.00000 0.01687 0.01671 2.04600 A25 0.96937 0.00139 0.00000 0.02825 0.02785 0.99722 A26 1.68113 -0.00084 0.00000 -0.00479 -0.00454 1.67660 A27 2.35839 0.00278 0.00000 0.06558 0.06509 2.42348 A28 2.12000 -0.00182 0.00000 -0.02739 -0.02875 2.09125 A29 2.06672 0.00156 0.00000 0.01505 0.01253 2.07925 A30 2.03426 -0.00116 0.00000 -0.02574 -0.02751 2.00676 D1 0.88291 -0.00200 0.00000 -0.09086 -0.09114 0.79178 D2 -1.86349 -0.00327 0.00000 -0.09883 -0.09933 -1.96282 D3 3.10464 0.00091 0.00000 -0.01300 -0.01282 3.09181 D4 0.35823 -0.00036 0.00000 -0.02097 -0.02101 0.33722 D5 -0.42132 -0.00350 0.00000 -0.13111 -0.13037 -0.55170 D6 3.11546 -0.00478 0.00000 -0.13908 -0.13856 2.97689 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97527 0.00211 0.00000 0.04018 0.04077 1.01603 D9 -1.44173 0.00210 0.00000 0.01221 0.01291 -1.42883 D10 1.44173 -0.00210 0.00000 -0.01221 -0.01291 1.42883 D11 -0.72459 0.00001 0.00000 0.02797 0.02786 -0.69673 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97527 -0.00211 0.00000 -0.04018 -0.04077 -1.01603 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72459 -0.00001 0.00000 -0.02797 -0.02786 0.69673 D16 -0.88291 0.00200 0.00000 0.09077 0.09114 -0.79178 D17 -3.10464 -0.00091 0.00000 0.01292 0.01282 -3.09181 D18 0.42132 0.00350 0.00000 0.13110 0.13037 0.55170 D19 1.86349 0.00327 0.00000 0.09874 0.09933 1.96282 D20 -0.35823 0.00036 0.00000 0.02089 0.02101 -0.33722 D21 -3.11546 0.00478 0.00000 0.13907 0.13856 -2.97689 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97527 -0.00211 0.00000 -0.04021 -0.04077 -1.01603 D24 1.44173 -0.00210 0.00000 -0.01234 -0.01291 1.42883 D25 -1.44173 0.00210 0.00000 0.01234 0.01291 -1.42883 D26 0.72459 -0.00001 0.00000 -0.02787 -0.02786 0.69673 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97527 0.00211 0.00000 0.04021 0.04077 1.01603 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72459 0.00001 0.00000 0.02787 0.02786 -0.69673 D31 0.88291 -0.00200 0.00000 -0.09077 -0.09114 0.79178 D32 -1.86349 -0.00327 0.00000 -0.09874 -0.09933 -1.96282 D33 -0.42132 -0.00350 0.00000 -0.13110 -0.13037 -0.55170 D34 3.11546 -0.00478 0.00000 -0.13907 -0.13856 2.97689 D35 3.10464 0.00091 0.00000 -0.01292 -0.01282 3.09181 D36 0.35823 -0.00036 0.00000 -0.02089 -0.02101 0.33722 D37 -0.88291 0.00200 0.00000 0.09086 0.09114 -0.79178 D38 0.42132 0.00350 0.00000 0.13111 0.13037 0.55170 D39 -3.10464 -0.00091 0.00000 0.01300 0.01282 -3.09181 D40 1.86349 0.00327 0.00000 0.09883 0.09933 1.96282 D41 -3.11546 0.00478 0.00000 0.13908 0.13856 -2.97689 D42 -0.35823 0.00036 0.00000 0.02097 0.02101 -0.33722 Item Value Threshold Converged? Maximum Force 0.006454 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.138587 0.001800 NO RMS Displacement 0.044430 0.001200 NO Predicted change in Energy=-7.907292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437425 -0.645902 0.231169 2 6 0 -0.680213 -0.882687 -0.905959 3 6 0 0.673107 -1.176321 -0.836669 4 6 0 -0.673107 1.176321 0.836669 5 6 0 0.680213 0.882687 0.905959 6 6 0 1.437425 0.645902 -0.231169 7 1 0 -2.472451 -0.376755 0.123921 8 1 0 -1.051813 -0.487381 -1.836767 9 1 0 1.051813 0.487381 1.836767 10 1 0 1.191274 1.144489 -1.150216 11 1 0 2.472451 0.376755 -0.123921 12 1 0 -1.191274 -1.144489 1.150216 13 1 0 1.227593 -1.306650 -1.748141 14 1 0 1.061080 -1.710550 0.010622 15 1 0 -1.061080 1.710550 -0.010622 16 1 0 -1.227593 1.306650 1.748141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386542 0.000000 3 C 2.424040 1.386542 0.000000 4 C 2.066715 2.697465 3.185480 0.000000 5 C 2.697465 2.872342 2.697465 1.386542 0.000000 6 C 3.185480 2.697465 2.066715 2.424040 1.386542 7 H 1.074812 2.128083 3.384757 2.481470 3.483829 8 H 2.109546 1.077385 2.109546 3.171527 3.521298 9 H 3.171527 3.521298 3.171527 2.109546 1.077385 10 H 3.467533 2.769760 2.398534 2.724820 2.134848 11 H 4.056975 3.483829 2.481470 3.384757 2.128083 12 H 1.074162 2.134848 2.724820 2.398534 2.769760 13 H 3.384757 2.128083 1.074812 4.056975 3.483829 14 H 2.724820 2.134848 1.074162 3.467533 2.769760 15 H 2.398534 2.769760 3.467533 1.074162 2.134848 16 H 2.481470 3.483829 4.056975 1.074812 2.128083 6 7 8 9 10 6 C 0.000000 7 H 4.056975 0.000000 8 H 3.171527 2.423788 0.000000 9 H 2.109546 4.012606 4.343990 0.000000 10 H 1.074162 4.166592 2.857585 3.061585 0.000000 11 H 1.074812 5.008119 4.012606 2.423788 1.812211 12 H 3.467533 1.812211 3.061585 2.857585 4.025908 13 H 2.481470 4.249664 2.423788 4.012606 2.523274 14 H 2.398534 3.778582 3.061585 2.857585 3.084760 15 H 2.724820 2.523274 2.857585 3.061585 2.586928 16 H 3.384757 2.649832 4.012606 2.423788 3.778582 11 12 13 14 15 11 H 0.000000 12 H 4.166592 0.000000 13 H 2.649832 3.778582 0.000000 14 H 2.523274 2.586928 1.812211 0.000000 15 H 3.778582 3.084760 4.166592 4.025908 0.000000 16 H 4.249664 2.523274 5.008119 4.166592 1.812211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.033358 -1.212020 2 6 0 -0.620417 1.295249 0.000000 3 6 0 0.000000 1.033358 1.212020 4 6 0 0.000000 -1.033358 -1.212020 5 6 0 0.620417 -1.295249 0.000000 6 6 0 0.000000 -1.033358 1.212020 7 1 0 -0.539171 1.210247 -2.124832 8 1 0 -1.696040 1.356838 0.000000 9 1 0 1.696040 -1.356838 0.000000 10 1 0 -1.068130 -1.112670 1.293464 11 1 0 0.539171 -1.210247 2.124832 12 1 0 1.068130 1.112670 -1.293464 13 1 0 -0.539171 1.210247 2.124832 14 1 0 1.068130 1.112670 1.293464 15 1 0 -1.068130 -1.112670 -1.293464 16 1 0 0.539171 -1.210247 -2.124832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515950 3.9814456 2.4436342 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 230.9873098392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.617958442 A.U. after 10 cycles Convg = 0.5011D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004838304 0.003956447 0.001606102 2 6 -0.000085888 0.001909828 -0.001118408 3 6 0.000242401 0.005111490 0.003931430 4 6 -0.000242401 -0.005111490 -0.003931430 5 6 0.000085888 -0.001909828 0.001118408 6 6 -0.004838304 -0.003956447 -0.001606102 7 1 -0.000404658 -0.000747899 0.000836764 8 1 -0.001234521 -0.003779648 -0.000562540 9 1 0.001234521 0.003779648 0.000562540 10 1 0.001757469 0.002876387 0.001808118 11 1 0.000404658 0.000747899 -0.000836764 12 1 -0.001757469 -0.002876387 -0.001808118 13 1 0.000565756 -0.000991783 0.000345776 14 1 -0.001575919 -0.002922014 -0.001899975 15 1 0.001575919 0.002922014 0.001899975 16 1 -0.000565756 0.000991783 -0.000345776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111490 RMS 0.002384202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003337558 RMS 0.001224230 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 --- 0.00454 0.00821 0.01138 0.01416 0.01625 Eigenvalues --- 0.01818 0.02083 0.02102 0.02167 0.02559 Eigenvalues --- 0.02603 0.03071 0.03335 0.03463 0.05938 Eigenvalues --- 0.06135 0.08453 0.08826 0.08889 0.11110 Eigenvalues --- 0.11978 0.12630 0.12998 0.14867 0.14887 Eigenvalues --- 0.14959 0.18073 0.21255 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34531 0.34597 0.34621 0.35930 0.37358 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.24724 0.24724 0.22496 0.22496 0.22496 D30 D9 D25 D10 D24 1 0.22496 0.22340 0.22340 0.22340 0.22340 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9863 Tangent TS vect // Eig F Eigenval 1 R1 0.03030 -0.00654 0.00000 0.01416 2 R2 -0.65793 0.64649 0.00000 0.00821 3 R3 0.00178 0.00000 -0.00740 0.01138 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03030 0.00654 0.00000 0.01625 6 R6 0.00000 0.00000 -0.00251 0.01818 7 R7 0.65793 -0.64649 0.00000 0.02083 8 R8 -0.00178 0.00000 0.00000 0.02102 9 R9 -0.00131 0.00000 0.00000 0.02167 10 R10 -0.03030 0.00654 0.00000 0.02559 11 R11 -0.00131 0.00000 0.00175 0.02603 12 R12 -0.00178 0.00000 -0.00071 0.03071 13 R13 0.03030 -0.00654 0.00000 0.03335 14 R14 0.00000 0.00000 0.00000 0.03463 15 R15 0.00131 0.00000 0.00000 0.05938 16 R16 0.00178 0.00000 0.00606 0.06135 17 A1 0.07435 -0.07652 0.00000 0.08453 18 A2 0.00076 -0.01333 0.00000 0.08826 19 A3 -0.01137 0.00264 -0.00121 0.08889 20 A4 -0.01505 0.01822 0.00000 0.11110 21 A5 0.00488 0.01506 0.00000 0.11978 22 A6 -0.01674 0.01901 0.00000 0.12630 23 A7 0.00000 0.00000 0.00261 0.12998 24 A8 0.01116 0.00017 0.00000 0.14867 25 A9 -0.01116 -0.00017 0.00000 0.14887 26 A10 -0.07435 0.07652 0.00000 0.14959 27 A11 -0.00076 0.01333 0.00000 0.18073 28 A12 0.01137 -0.00264 -0.00435 0.21255 29 A13 0.01505 -0.01822 0.00000 0.34436 30 A14 -0.00488 -0.01506 0.00000 0.34436 31 A15 0.01674 -0.01901 0.00000 0.34436 32 A16 -0.07435 0.07652 0.00049 0.34438 33 A17 -0.00488 -0.01506 0.00000 0.34440 34 A18 0.01505 -0.01822 0.00000 0.34440 35 A19 0.01137 -0.00264 0.00000 0.34440 36 A20 -0.00076 0.01333 -0.00101 0.34531 37 A21 0.01674 -0.01901 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00113 0.34621 39 A23 -0.01116 -0.00017 0.00086 0.35930 40 A24 0.01116 0.00017 0.00000 0.37358 41 A25 0.07435 -0.07652 0.00000 0.39076 42 A26 0.00488 0.01506 0.00000 0.39076 43 A27 -0.01505 0.01822 0.000001000.00000 44 A28 -0.01137 0.00264 0.000001000.00000 45 A29 0.00076 -0.01333 0.000001000.00000 46 A30 -0.01674 0.01901 0.000001000.00000 47 D1 0.06205 -0.05871 0.000001000.00000 48 D2 0.06439 -0.05867 0.000001000.00000 49 D3 0.05633 -0.04491 0.000001000.00000 50 D4 0.05867 -0.04487 0.000001000.00000 51 D5 -0.00868 -0.02125 0.000001000.00000 52 D6 -0.00634 -0.02122 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03776 -0.01384 0.000001000.00000 55 D9 0.08766 -0.11159 0.000001000.00000 56 D10 -0.08766 0.11159 0.000001000.00000 57 D11 -0.04990 0.09775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03776 0.01384 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04990 -0.09775 0.000001000.00000 62 D16 0.06205 -0.05871 0.000001000.00000 63 D17 0.05633 -0.04491 0.000001000.00000 64 D18 -0.00868 -0.02125 0.000001000.00000 65 D19 0.06439 -0.05867 0.000001000.00000 66 D20 0.05867 -0.04487 0.000001000.00000 67 D21 -0.00634 -0.02122 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03776 -0.01384 0.000001000.00000 70 D24 0.08766 -0.11159 0.000001000.00000 71 D25 -0.08766 0.11159 0.000001000.00000 72 D26 -0.04990 0.09775 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03776 0.01384 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04990 -0.09775 0.000001000.00000 77 D31 -0.06205 0.05871 0.000001000.00000 78 D32 -0.06439 0.05867 0.000001000.00000 79 D33 0.00868 0.02125 0.000001000.00000 80 D34 0.00634 0.02122 0.000001000.00000 81 D35 -0.05633 0.04491 0.000001000.00000 82 D36 -0.05867 0.04487 0.000001000.00000 83 D37 -0.06205 0.05871 0.000001000.00000 84 D38 0.00868 0.02125 0.000001000.00000 85 D39 -0.05633 0.04491 0.000001000.00000 86 D40 -0.06439 0.05867 0.000001000.00000 87 D41 0.00634 0.02122 0.000001000.00000 88 D42 -0.05867 0.04487 0.000001000.00000 RFO step: Lambda0=1.415895418D-02 Lambda=-4.54930655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06509338 RMS(Int)= 0.00286259 Iteration 2 RMS(Cart)= 0.00260896 RMS(Int)= 0.00130986 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00130986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130986 ClnCor: largest displacement from symmetrization is 2.27D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00014 0.00000 0.00208 0.00201 2.62219 R2 6.01968 -0.00130 0.00000 0.00766 0.00772 6.02741 R3 2.03110 0.00012 0.00000 0.00156 0.00156 2.03266 R4 2.02987 -0.00061 0.00000 0.00017 0.00017 2.03004 R5 2.62018 0.00014 0.00000 0.00208 0.00201 2.62219 R6 2.03596 -0.00047 0.00000 -0.00172 -0.00172 2.03424 R7 6.01968 -0.00130 0.00000 0.00765 0.00772 6.02741 R8 2.03110 0.00012 0.00000 0.00156 0.00156 2.03266 R9 2.02987 -0.00061 0.00000 0.00017 0.00017 2.03004 R10 2.62018 0.00014 0.00000 0.00208 0.00201 2.62219 R11 2.02987 -0.00061 0.00000 0.00017 0.00017 2.03004 R12 2.03110 0.00012 0.00000 0.00156 0.00156 2.03266 R13 2.62018 0.00014 0.00000 0.00208 0.00201 2.62219 R14 2.03596 -0.00047 0.00000 -0.00172 -0.00172 2.03424 R15 2.02987 -0.00061 0.00000 0.00017 0.00017 2.03004 R16 2.03110 0.00012 0.00000 0.00156 0.00156 2.03266 A1 0.99722 0.00107 0.00000 0.02237 0.02325 1.02047 A2 2.07925 0.00011 0.00000 0.00179 -0.00035 2.07891 A3 2.09125 -0.00074 0.00000 -0.04436 -0.04720 2.04405 A4 2.42348 0.00014 0.00000 0.03712 0.03638 2.45986 A5 1.67660 0.00089 0.00000 0.03252 0.03309 1.70969 A6 2.00676 -0.00062 0.00000 -0.02066 -0.02469 1.98206 A7 2.12729 -0.00334 0.00000 -0.03955 -0.04012 2.08717 A8 2.04600 0.00185 0.00000 0.03002 0.02962 2.07562 A9 2.04600 0.00185 0.00000 0.03002 0.02962 2.07562 A10 0.99722 0.00107 0.00000 0.02237 0.02325 1.02047 A11 2.07925 0.00011 0.00000 0.00179 -0.00035 2.07891 A12 2.09125 -0.00074 0.00000 -0.04436 -0.04720 2.04405 A13 2.42348 0.00014 0.00000 0.03712 0.03638 2.45986 A14 1.67660 0.00089 0.00000 0.03252 0.03309 1.70969 A15 2.00676 -0.00062 0.00000 -0.02066 -0.02469 1.98206 A16 0.99722 0.00107 0.00000 0.02237 0.02325 1.02047 A17 1.67660 0.00089 0.00000 0.03252 0.03309 1.70969 A18 2.42348 0.00014 0.00000 0.03712 0.03638 2.45986 A19 2.09125 -0.00074 0.00000 -0.04436 -0.04720 2.04405 A20 2.07925 0.00011 0.00000 0.00179 -0.00035 2.07891 A21 2.00676 -0.00062 0.00000 -0.02066 -0.02469 1.98206 A22 2.12729 -0.00334 0.00000 -0.03955 -0.04012 2.08717 A23 2.04600 0.00185 0.00000 0.03002 0.02962 2.07562 A24 2.04600 0.00185 0.00000 0.03002 0.02962 2.07562 A25 0.99722 0.00107 0.00000 0.02237 0.02325 1.02047 A26 1.67660 0.00089 0.00000 0.03252 0.03309 1.70969 A27 2.42348 0.00014 0.00000 0.03712 0.03638 2.45986 A28 2.09125 -0.00074 0.00000 -0.04436 -0.04720 2.04405 A29 2.07925 0.00011 0.00000 0.00179 -0.00035 2.07891 A30 2.00676 -0.00062 0.00000 -0.02066 -0.02469 1.98206 D1 0.79178 0.00116 0.00000 0.00493 0.00428 0.79605 D2 -1.96282 -0.00035 0.00000 -0.06186 -0.06252 -2.02534 D3 3.09181 0.00147 0.00000 0.05271 0.05189 -3.13948 D4 0.33722 -0.00004 0.00000 -0.01407 -0.01491 0.32231 D5 -0.55170 -0.00146 0.00000 -0.09242 -0.09096 -0.64266 D6 2.97689 -0.00297 0.00000 -0.15921 -0.15777 2.81913 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01603 0.00181 0.00000 0.08295 0.08333 1.09936 D9 -1.42883 0.00124 0.00000 0.00850 0.00839 -1.42044 D10 1.42883 -0.00124 0.00000 -0.00850 -0.00839 1.42044 D11 -0.69673 0.00057 0.00000 0.07444 0.07494 -0.62179 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01603 -0.00181 0.00000 -0.08295 -0.08333 -1.09936 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69673 -0.00057 0.00000 -0.07444 -0.07494 0.62179 D16 -0.79178 -0.00116 0.00000 -0.00493 -0.00428 -0.79605 D17 -3.09181 -0.00147 0.00000 -0.05271 -0.05189 3.13948 D18 0.55170 0.00146 0.00000 0.09242 0.09096 0.64266 D19 1.96282 0.00035 0.00000 0.06186 0.06252 2.02534 D20 -0.33722 0.00004 0.00000 0.01407 0.01491 -0.32231 D21 -2.97689 0.00297 0.00000 0.15921 0.15777 -2.81913 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01603 -0.00181 0.00000 -0.08295 -0.08333 -1.09936 D24 1.42883 -0.00124 0.00000 -0.00851 -0.00839 1.42044 D25 -1.42883 0.00124 0.00000 0.00851 0.00839 -1.42044 D26 0.69673 -0.00057 0.00000 -0.07444 -0.07494 0.62179 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01603 0.00181 0.00000 0.08295 0.08333 1.09936 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69673 0.00057 0.00000 0.07444 0.07494 -0.62179 D31 0.79178 0.00116 0.00000 0.00493 0.00428 0.79605 D32 -1.96282 -0.00035 0.00000 -0.06186 -0.06252 -2.02534 D33 -0.55170 -0.00146 0.00000 -0.09242 -0.09096 -0.64266 D34 2.97689 -0.00297 0.00000 -0.15921 -0.15777 2.81913 D35 3.09181 0.00147 0.00000 0.05271 0.05189 -3.13948 D36 0.33722 -0.00004 0.00000 -0.01407 -0.01491 0.32231 D37 -0.79178 -0.00116 0.00000 -0.00493 -0.00428 -0.79605 D38 0.55170 0.00146 0.00000 0.09242 0.09096 0.64266 D39 -3.09181 -0.00147 0.00000 -0.05271 -0.05189 3.13948 D40 1.96282 0.00035 0.00000 0.06186 0.06252 2.02534 D41 -2.97689 0.00297 0.00000 0.15921 0.15777 -2.81913 D42 -0.33722 0.00004 0.00000 0.01407 0.01491 -0.32231 Item Value Threshold Converged? Maximum Force 0.003338 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.214564 0.001800 NO RMS Displacement 0.065454 0.001200 NO Predicted change in Energy=-2.736835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432001 -0.665701 0.222596 2 6 0 -0.696252 -0.895722 -0.931186 3 6 0 0.656187 -1.190505 -0.833937 4 6 0 -0.656187 1.190505 0.833937 5 6 0 0.696252 0.895722 0.931186 6 6 0 1.432001 0.665701 -0.222596 7 1 0 -2.480267 -0.439757 0.138470 8 1 0 -1.089099 -0.558681 -1.875045 9 1 0 1.089099 0.558681 1.875045 10 1 0 1.188216 1.258031 -1.084992 11 1 0 2.480267 0.439757 -0.138470 12 1 0 -1.188216 -1.258031 1.084992 13 1 0 1.218782 -1.369402 -1.733088 14 1 0 0.966206 -1.799480 -0.005052 15 1 0 -0.966206 1.799480 0.005052 16 1 0 -1.218782 1.369402 1.733088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387604 0.000000 3 C 2.398376 1.387604 0.000000 4 C 2.102647 2.733057 3.189566 0.000000 5 C 2.733057 2.935433 2.733057 1.387604 0.000000 6 C 3.189566 2.733057 2.102647 2.398376 1.387604 7 H 1.075635 2.129502 3.368463 2.543363 3.535842 8 H 2.128175 1.076473 2.128175 3.253559 3.630110 9 H 3.253559 3.630110 3.253559 2.128175 1.076473 10 H 3.503722 2.865926 2.518216 2.662456 2.106720 11 H 4.081452 3.535842 2.543363 3.368463 2.129502 12 H 1.074250 2.106720 2.662456 2.518216 2.865926 13 H 3.368463 2.129502 1.075635 4.081452 3.535842 14 H 2.662456 2.106720 1.074250 3.503722 2.865926 15 H 2.518216 2.865926 3.503722 1.074250 2.106720 16 H 2.543363 3.535842 4.081452 1.075635 2.129502 6 7 8 9 10 6 C 0.000000 7 H 4.081452 0.000000 8 H 3.253559 2.450252 0.000000 9 H 2.128175 4.093036 4.478417 0.000000 10 H 1.074250 4.223401 3.018408 3.043145 0.000000 11 H 1.075635 5.045508 4.093036 2.450252 1.798575 12 H 3.503722 1.798575 3.043145 3.018408 4.084952 13 H 2.543363 4.248522 2.450252 4.093036 2.706356 14 H 2.518216 3.707779 3.043145 3.018408 3.250220 15 H 2.662456 2.706356 3.018408 3.043145 2.474449 16 H 3.368463 2.721618 4.093036 2.450252 3.707779 11 12 13 14 15 11 H 0.000000 12 H 4.223401 0.000000 13 H 2.721618 3.707779 0.000000 14 H 2.706356 2.474449 1.798575 0.000000 15 H 3.707779 3.250220 4.223401 4.084952 0.000000 16 H 4.248522 2.706356 5.045508 4.223401 1.798575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.051324 -1.199188 2 6 0 -0.645041 1.318376 0.000000 3 6 0 0.000000 1.051324 1.199188 4 6 0 0.000000 -1.051324 -1.199188 5 6 0 0.645041 -1.318376 0.000000 6 6 0 0.000000 -1.051324 1.199188 7 1 0 -0.506342 1.263099 -2.124261 8 1 0 -1.714597 1.440212 0.000000 9 1 0 1.714597 -1.440212 0.000000 10 1 0 -1.058000 -1.233539 1.237224 11 1 0 0.506342 -1.263099 2.124261 12 1 0 1.058000 1.233539 -1.237224 13 1 0 -0.506342 1.263099 2.124261 14 1 0 1.058000 1.233539 1.237224 15 1 0 -1.058000 -1.233539 -1.237224 16 1 0 0.506342 -1.263099 -2.124261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176133 3.8006294 2.4030945 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 229.5048910106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) 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=4687656. SCF Done: E(RHF) = -231.615218676 A.U. after 10 cycles Convg = 0.4683D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002612877 0.000853505 -0.003658723 2 6 0.001476926 0.005044156 0.000413531 3 6 -0.001132800 0.000481532 -0.004407577 4 6 0.001132800 -0.000481532 0.004407577 5 6 -0.001476926 -0.005044156 -0.000413531 6 6 0.002612877 -0.000853505 0.003658723 7 1 0.000277152 0.002539379 0.000318356 8 1 0.000871229 0.001439131 0.001007095 9 1 -0.000871229 -0.001439131 -0.001007095 10 1 -0.002010601 -0.006342469 -0.004495680 11 1 -0.000277152 -0.002539379 -0.000318356 12 1 0.002010601 0.006342469 0.004495680 13 1 0.001068749 0.002340435 -0.000082158 14 1 0.004827569 0.005634509 0.003070417 15 1 -0.004827569 -0.005634509 -0.003070417 16 1 -0.001068749 -0.002340435 0.000082158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006342469 RMS 0.002998182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011494400 RMS 0.004445051 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 --- -0.00329 0.00449 0.00837 0.01401 0.01596 Eigenvalues --- 0.01853 0.01977 0.01992 0.02215 0.02493 Eigenvalues --- 0.02762 0.03516 0.03669 0.04992 0.05998 Eigenvalues --- 0.08194 0.08672 0.08683 0.08957 0.10871 Eigenvalues --- 0.11711 0.12392 0.13179 0.15111 0.15111 Eigenvalues --- 0.15171 0.17963 0.24742 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34535 0.34597 0.34624 0.36577 0.37300 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D21 D34 1 0.32937 0.32937 0.23851 -0.23851 0.23851 D41 D40 D19 D32 D2 1 -0.23851 -0.20285 -0.20285 0.20285 0.20285 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9595 Tangent TS vect // Eig F Eigenval 1 R1 0.02920 -0.00622 0.00000 0.01401 2 R2 -0.65551 0.61974 0.00000 0.00449 3 R3 0.00177 0.00000 0.00000 0.00837 4 R4 0.00130 0.00000 -0.00615 -0.00329 5 R5 -0.02920 0.00622 0.00000 0.01596 6 R6 0.00000 0.00000 0.00107 0.01853 7 R7 0.65551 -0.61974 0.00000 0.01977 8 R8 -0.00177 0.00000 0.00000 0.01992 9 R9 -0.00130 0.00000 0.00000 0.02215 10 R10 -0.02920 0.00622 0.00107 0.02493 11 R11 -0.00130 0.00000 0.00000 0.02762 12 R12 -0.00177 0.00000 0.00000 0.03516 13 R13 0.02920 -0.00622 0.00000 0.03669 14 R14 0.00000 0.00000 -0.00742 0.04992 15 R15 0.00130 0.00000 0.00000 0.05998 16 R16 0.00177 0.00000 0.00000 0.08194 17 A1 0.07538 -0.07459 0.00000 0.08672 18 A2 -0.00267 -0.02324 -0.01556 0.08683 19 A3 -0.01661 -0.00394 -0.00862 0.08957 20 A4 -0.01685 0.02220 0.00000 0.10871 21 A5 0.01054 0.01967 0.00000 0.11711 22 A6 -0.01716 0.01988 0.00000 0.12392 23 A7 0.00000 0.00000 -0.00858 0.13179 24 A8 0.00854 0.00019 0.00000 0.15111 25 A9 -0.00854 -0.00019 0.00000 0.15111 26 A10 -0.07538 0.07459 0.00000 0.15171 27 A11 0.00267 0.02324 0.00000 0.17963 28 A12 0.01661 0.00394 0.03176 0.24742 29 A13 0.01685 -0.02220 0.00000 0.34436 30 A14 -0.01054 -0.01967 0.00000 0.34436 31 A15 0.01716 -0.01988 0.00000 0.34436 32 A16 -0.07538 0.07459 -0.00025 0.34438 33 A17 -0.01054 -0.01967 0.00000 0.34440 34 A18 0.01685 -0.02220 0.00000 0.34440 35 A19 0.01661 0.00394 0.00000 0.34440 36 A20 0.00267 0.02324 0.00060 0.34535 37 A21 0.01716 -0.01988 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00126 0.34624 39 A23 -0.00854 -0.00019 0.01557 0.36577 40 A24 0.00854 0.00019 0.00000 0.37300 41 A25 0.07538 -0.07459 0.00000 0.39076 42 A26 0.01054 0.01967 0.00000 0.39076 43 A27 -0.01685 0.02220 0.000001000.00000 44 A28 -0.01661 -0.00394 0.000001000.00000 45 A29 -0.00267 -0.02324 0.000001000.00000 46 A30 -0.01716 0.01988 0.000001000.00000 47 D1 0.06385 -0.05828 0.000001000.00000 48 D2 0.06541 -0.05825 0.000001000.00000 49 D3 0.05809 -0.03793 0.000001000.00000 50 D4 0.05966 -0.03789 0.000001000.00000 51 D5 -0.00652 -0.04227 0.000001000.00000 52 D6 -0.00495 -0.04224 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03791 0.00517 0.000001000.00000 55 D9 0.08986 -0.13389 0.000001000.00000 56 D10 -0.08986 0.13389 0.000001000.00000 57 D11 -0.05195 0.13907 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03791 -0.00517 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05195 -0.13907 0.000001000.00000 62 D16 0.06385 -0.05828 0.000001000.00000 63 D17 0.05809 -0.03793 0.000001000.00000 64 D18 -0.00652 -0.04227 0.000001000.00000 65 D19 0.06541 -0.05825 0.000001000.00000 66 D20 0.05966 -0.03789 0.000001000.00000 67 D21 -0.00495 -0.04224 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03791 0.00517 0.000001000.00000 70 D24 0.08986 -0.13389 0.000001000.00000 71 D25 -0.08986 0.13389 0.000001000.00000 72 D26 -0.05195 0.13907 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03791 -0.00517 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05195 -0.13907 0.000001000.00000 77 D31 -0.06385 0.05828 0.000001000.00000 78 D32 -0.06541 0.05825 0.000001000.00000 79 D33 0.00652 0.04227 0.000001000.00000 80 D34 0.00495 0.04224 0.000001000.00000 81 D35 -0.05809 0.03793 0.000001000.00000 82 D36 -0.05966 0.03789 0.000001000.00000 83 D37 -0.06385 0.05828 0.000001000.00000 84 D38 0.00652 0.04227 0.000001000.00000 85 D39 -0.05809 0.03793 0.000001000.00000 86 D40 -0.06541 0.05825 0.000001000.00000 87 D41 0.00495 0.04224 0.000001000.00000 88 D42 -0.05966 0.03789 0.000001000.00000 RFO step: Lambda0=1.401401429D-02 Lambda=-1.30100480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.06308014 RMS(Int)= 0.00214593 Iteration 2 RMS(Cart)= 0.00188475 RMS(Int)= 0.00083249 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00083248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083248 ClnCor: largest displacement from symmetrization is 1.17D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62219 0.00590 0.00000 0.01653 0.01506 2.63725 R2 6.02741 -0.01149 0.00000 -0.19661 -0.19528 5.83213 R3 2.03266 0.00024 0.00000 0.00216 0.00216 2.03482 R4 2.03004 0.00057 0.00000 0.00282 0.00282 2.03286 R5 2.62219 0.00590 0.00000 0.01653 0.01506 2.63725 R6 2.03424 -0.00075 0.00000 -0.00194 -0.00194 2.03230 R7 6.02741 -0.01149 0.00000 -0.19661 -0.19528 5.83213 R8 2.03266 0.00024 0.00000 0.00216 0.00216 2.03482 R9 2.03004 0.00057 0.00000 0.00282 0.00282 2.03286 R10 2.62219 0.00590 0.00000 0.01653 0.01506 2.63725 R11 2.03004 0.00057 0.00000 0.00282 0.00282 2.03286 R12 2.03266 0.00024 0.00000 0.00216 0.00216 2.03482 R13 2.62219 0.00590 0.00000 0.01653 0.01506 2.63725 R14 2.03424 -0.00075 0.00000 -0.00194 -0.00194 2.03230 R15 2.03004 0.00057 0.00000 0.00282 0.00282 2.03286 R16 2.03266 0.00024 0.00000 0.00216 0.00216 2.03482 A1 1.02047 -0.00797 0.00000 -0.01481 -0.01541 1.00506 A2 2.07891 0.00382 0.00000 -0.00815 -0.00649 2.07242 A3 2.04405 0.00249 0.00000 -0.00014 -0.00045 2.04360 A4 2.45986 0.00255 0.00000 0.04622 0.04609 2.50595 A5 1.70969 -0.00176 0.00000 -0.00572 -0.00605 1.70363 A6 1.98206 -0.00087 0.00000 -0.01288 -0.01403 1.96803 A7 2.08717 0.00915 0.00000 0.00166 -0.00089 2.08629 A8 2.07562 -0.00493 0.00000 0.00135 0.00247 2.07809 A9 2.07562 -0.00493 0.00000 0.00135 0.00247 2.07809 A10 1.02047 -0.00797 0.00000 -0.01481 -0.01541 1.00506 A11 2.07891 0.00382 0.00000 -0.00815 -0.00649 2.07242 A12 2.04405 0.00249 0.00000 -0.00014 -0.00045 2.04360 A13 2.45986 0.00255 0.00000 0.04622 0.04609 2.50595 A14 1.70969 -0.00176 0.00000 -0.00572 -0.00605 1.70363 A15 1.98206 -0.00087 0.00000 -0.01288 -0.01403 1.96803 A16 1.02047 -0.00797 0.00000 -0.01481 -0.01541 1.00506 A17 1.70969 -0.00176 0.00000 -0.00572 -0.00605 1.70363 A18 2.45986 0.00255 0.00000 0.04622 0.04609 2.50595 A19 2.04405 0.00249 0.00000 -0.00014 -0.00045 2.04360 A20 2.07891 0.00382 0.00000 -0.00815 -0.00649 2.07242 A21 1.98206 -0.00087 0.00000 -0.01288 -0.01403 1.96803 A22 2.08717 0.00915 0.00000 0.00166 -0.00089 2.08629 A23 2.07562 -0.00493 0.00000 0.00135 0.00247 2.07809 A24 2.07562 -0.00493 0.00000 0.00135 0.00247 2.07809 A25 1.02047 -0.00797 0.00000 -0.01481 -0.01541 1.00506 A26 1.70969 -0.00176 0.00000 -0.00572 -0.00605 1.70363 A27 2.45986 0.00255 0.00000 0.04622 0.04609 2.50595 A28 2.04405 0.00249 0.00000 -0.00014 -0.00045 2.04360 A29 2.07891 0.00382 0.00000 -0.00815 -0.00649 2.07242 A30 1.98206 -0.00087 0.00000 -0.01288 -0.01403 1.96803 D1 0.79605 -0.00613 0.00000 -0.07068 -0.07139 0.72467 D2 -2.02534 -0.00275 0.00000 -0.08609 -0.08623 -2.11157 D3 -3.13948 -0.00572 0.00000 -0.01592 -0.01679 3.12692 D4 0.32231 -0.00234 0.00000 -0.03133 -0.03163 0.29068 D5 -0.64266 0.00266 0.00000 -0.05438 -0.05435 -0.69701 D6 2.81913 0.00604 0.00000 -0.06979 -0.06920 2.74993 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.09936 -0.00527 0.00000 -0.00568 -0.00586 1.09350 D9 -1.42044 -0.00401 0.00000 -0.05055 -0.05142 -1.47187 D10 1.42044 0.00401 0.00000 0.05055 0.05142 1.47187 D11 -0.62179 -0.00126 0.00000 0.04487 0.04556 -0.57623 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09936 0.00527 0.00000 0.00568 0.00586 -1.09350 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62179 0.00126 0.00000 -0.04487 -0.04556 0.57623 D16 -0.79605 0.00613 0.00000 0.07068 0.07139 -0.72467 D17 3.13948 0.00572 0.00000 0.01592 0.01679 -3.12692 D18 0.64266 -0.00266 0.00000 0.05438 0.05435 0.69701 D19 2.02534 0.00275 0.00000 0.08609 0.08623 2.11157 D20 -0.32231 0.00234 0.00000 0.03133 0.03163 -0.29068 D21 -2.81913 -0.00604 0.00000 0.06979 0.06920 -2.74993 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09936 0.00527 0.00000 0.00568 0.00586 -1.09350 D24 1.42044 0.00401 0.00000 0.05055 0.05142 1.47187 D25 -1.42044 -0.00401 0.00000 -0.05055 -0.05142 -1.47187 D26 0.62179 0.00126 0.00000 -0.04487 -0.04556 0.57623 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09936 -0.00527 0.00000 -0.00568 -0.00586 1.09350 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62179 -0.00126 0.00000 0.04487 0.04556 -0.57623 D31 0.79605 -0.00613 0.00000 -0.07068 -0.07139 0.72467 D32 -2.02534 -0.00275 0.00000 -0.08609 -0.08623 -2.11157 D33 -0.64266 0.00266 0.00000 -0.05438 -0.05435 -0.69701 D34 2.81913 0.00604 0.00000 -0.06979 -0.06920 2.74993 D35 -3.13948 -0.00572 0.00000 -0.01592 -0.01679 3.12692 D36 0.32231 -0.00234 0.00000 -0.03133 -0.03163 0.29068 D37 -0.79605 0.00613 0.00000 0.07068 0.07139 -0.72467 D38 0.64266 -0.00266 0.00000 0.05438 0.05435 0.69701 D39 3.13948 0.00572 0.00000 0.01592 0.01679 -3.12692 D40 2.02534 0.00275 0.00000 0.08609 0.08623 2.11157 D41 -2.81913 -0.00604 0.00000 0.06979 0.06920 -2.74993 D42 -0.32231 0.00234 0.00000 0.03133 0.03163 -0.29068 Item Value Threshold Converged? Maximum Force 0.011494 0.000450 NO RMS Force 0.004445 0.000300 NO Maximum Displacement 0.174249 0.001800 NO RMS Displacement 0.063517 0.001200 NO Predicted change in Energy=-6.673377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410056 -0.579818 0.238233 2 6 0 -0.677818 -0.845399 -0.919748 3 6 0 0.689581 -1.107499 -0.824092 4 6 0 -0.689581 1.107499 0.824092 5 6 0 0.677818 0.845399 0.919748 6 6 0 1.410056 0.579818 -0.238233 7 1 0 -2.461506 -0.365777 0.148271 8 1 0 -1.091939 -0.572225 -1.873930 9 1 0 1.091939 0.572225 1.873930 10 1 0 1.177737 1.165822 -1.109925 11 1 0 2.461506 0.365777 -0.148271 12 1 0 -1.177737 -1.165822 1.109925 13 1 0 1.244805 -1.297247 -1.726962 14 1 0 1.015057 -1.716915 0.000466 15 1 0 -1.015057 1.716915 -0.000466 16 1 0 -1.244805 1.297247 1.726962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395573 0.000000 3 C 2.411526 1.395573 0.000000 4 C 1.925968 2.618191 3.086229 0.000000 5 C 2.618191 2.842585 2.618191 1.395573 0.000000 6 C 3.086229 2.618191 1.925968 2.411526 1.395573 7 H 1.076779 2.133599 3.380087 2.401457 3.452171 8 H 2.135998 1.075446 2.135998 3.203543 3.598101 9 H 3.203543 3.598101 3.203543 2.135998 1.075446 10 H 3.400215 2.743039 2.342644 2.688996 2.114748 11 H 4.004064 3.452171 2.401457 3.380087 2.133599 12 H 1.075742 2.114748 2.688996 2.342644 2.743039 13 H 3.380087 2.133599 1.076779 4.004064 3.452171 14 H 2.688996 2.114748 1.075742 3.400215 2.743039 15 H 2.342644 2.743039 3.400215 1.075742 2.114748 16 H 2.401457 3.452171 4.004064 1.076779 2.133599 6 7 8 9 10 6 C 0.000000 7 H 4.004064 0.000000 8 H 3.203543 2.451047 0.000000 9 H 2.135998 4.060138 4.486150 0.000000 10 H 1.075742 4.144025 2.959044 3.043535 0.000000 11 H 1.076779 4.985896 4.060138 2.451047 1.792461 12 H 3.400215 1.792461 3.043535 2.959044 3.989054 13 H 2.401457 4.256863 2.451047 4.060138 2.540068 14 H 2.342644 3.732816 3.043535 2.959044 3.093478 15 H 2.688996 2.540068 2.959044 3.043535 2.518521 16 H 3.380087 2.595819 4.060138 2.451047 3.732816 11 12 13 14 15 11 H 0.000000 12 H 4.144025 0.000000 13 H 2.595819 3.732816 0.000000 14 H 2.540068 2.518521 1.792461 0.000000 15 H 3.732816 3.093478 4.144025 3.989054 0.000000 16 H 4.256863 2.540068 4.985896 4.144025 1.792461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.962984 -1.205763 2 6 0 -0.630112 1.273983 0.000000 3 6 0 0.000000 0.962984 1.205763 4 6 0 0.000000 -0.962984 -1.205763 5 6 0 0.630112 -1.273983 0.000000 6 6 0 0.000000 -0.962984 1.205763 7 1 0 -0.503750 1.196163 -2.128431 8 1 0 -1.685674 1.479827 0.000000 9 1 0 1.685674 -1.479827 0.000000 10 1 0 -1.062230 -1.124308 1.259260 11 1 0 0.503750 -1.196163 2.128431 12 1 0 1.062230 1.124308 -1.259260 13 1 0 -0.503750 1.196163 2.128431 14 1 0 1.062230 1.124308 1.259260 15 1 0 -1.062230 -1.124308 -1.259260 16 1 0 0.503750 -1.196163 -2.128431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140310 4.2266023 2.5405945 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 233.7829992132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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=4687656. SCF Done: E(RHF) = -231.616874612 A.U. after 11 cycles Convg = 0.1442D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001457960 -0.008658571 -0.002249122 2 6 -0.003241721 -0.006056332 -0.003398797 3 6 -0.004271991 -0.007951349 -0.000825344 4 6 0.004271991 0.007951349 0.000825344 5 6 0.003241721 0.006056332 0.003398797 6 6 0.001457960 0.008658571 0.002249122 7 1 0.000083494 0.000782931 -0.000936509 8 1 0.001419584 0.004061706 0.000788202 9 1 -0.001419584 -0.004061706 -0.000788202 10 1 0.000197267 -0.002338614 -0.001489328 11 1 -0.000083494 -0.000782931 0.000936509 12 1 -0.000197267 0.002338614 0.001489328 13 1 -0.000463160 0.000920316 -0.000659925 14 1 0.002135354 0.001752380 0.000309123 15 1 -0.002135354 -0.001752380 -0.000309123 16 1 0.000463160 -0.000920316 0.000659925 ------------------------------------------------------------------- Cartesian Forces: Max 0.008658571 RMS 0.003295388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008374664 RMS 0.002202367 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 --- 0.00461 0.00648 0.00755 0.01310 0.01585 Eigenvalues --- 0.01769 0.01782 0.01964 0.02071 0.02295 Eigenvalues --- 0.02694 0.03359 0.03519 0.06014 0.06187 Eigenvalues --- 0.08251 0.08804 0.08816 0.09294 0.10990 Eigenvalues --- 0.11858 0.12500 0.13473 0.15181 0.15194 Eigenvalues --- 0.15834 0.18150 0.28416 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34440 Eigenvalues --- 0.34536 0.34597 0.34625 0.37243 0.38403 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 D11 D26 1 0.26359 0.26359 0.22845 0.22845 0.22845 D15 D24 D10 D25 D9 1 0.22845 0.22702 0.22702 0.22702 0.22702 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9395 Tangent TS vect // Eig F Eigenval 1 R1 0.02899 -0.00566 0.00000 0.01310 2 R2 -0.65867 0.60432 0.00484 0.00648 3 R3 0.00178 0.00000 0.00000 0.00755 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02899 0.00566 0.00000 0.01585 6 R6 0.00000 0.00000 0.00000 0.01769 7 R7 0.65867 -0.60432 0.00000 0.01782 8 R8 -0.00178 0.00000 -0.00290 0.01964 9 R9 -0.00131 0.00000 0.00000 0.02071 10 R10 -0.02899 0.00566 0.00013 0.02295 11 R11 -0.00131 0.00000 0.00000 0.02694 12 R12 -0.00178 0.00000 0.00000 0.03359 13 R13 0.02899 -0.00566 0.00000 0.03519 14 R14 0.00000 0.00000 0.00894 0.06014 15 R15 0.00131 0.00000 0.00000 0.06187 16 R16 0.00178 0.00000 0.00000 0.08251 17 A1 0.07142 -0.06899 -0.00673 0.08804 18 A2 -0.00468 -0.02986 0.00000 0.08816 19 A3 -0.01614 -0.00654 0.00399 0.09294 20 A4 -0.01176 0.02417 0.00000 0.10990 21 A5 0.00888 0.01973 0.00000 0.11858 22 A6 -0.01711 0.01846 0.00000 0.12500 23 A7 0.00000 0.00000 0.00152 0.13473 24 A8 0.00929 0.00028 0.00000 0.15181 25 A9 -0.00929 -0.00028 0.00000 0.15194 26 A10 -0.07142 0.06899 0.00000 0.15834 27 A11 0.00468 0.02986 0.00000 0.18150 28 A12 0.01614 0.00654 -0.00948 0.28416 29 A13 0.01176 -0.02417 0.00000 0.34436 30 A14 -0.00888 -0.01973 0.00000 0.34436 31 A15 0.01711 -0.01846 0.00000 0.34436 32 A16 -0.07142 0.06899 0.00050 0.34440 33 A17 -0.00888 -0.01973 0.00000 0.34440 34 A18 0.01176 -0.02417 0.00000 0.34440 35 A19 0.01614 0.00654 0.00000 0.34440 36 A20 0.00468 0.02986 0.00098 0.34536 37 A21 0.01711 -0.01846 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00004 0.34625 39 A23 -0.00929 -0.00028 0.00000 0.37243 40 A24 0.00929 0.00028 -0.01266 0.38403 41 A25 0.07142 -0.06899 0.00000 0.39076 42 A26 0.00888 0.01973 0.00000 0.39076 43 A27 -0.01176 0.02417 0.000001000.00000 44 A28 -0.01614 -0.00654 0.000001000.00000 45 A29 -0.00468 -0.02986 0.000001000.00000 46 A30 -0.01711 0.01846 0.000001000.00000 47 D1 0.05984 -0.05296 0.000001000.00000 48 D2 0.06147 -0.05291 0.000001000.00000 49 D3 0.05584 -0.02211 0.000001000.00000 50 D4 0.05747 -0.02206 0.000001000.00000 51 D5 -0.00736 -0.04171 0.000001000.00000 52 D6 -0.00573 -0.04166 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03778 0.00830 0.000001000.00000 55 D9 0.09046 -0.15429 0.000001000.00000 56 D10 -0.09046 0.15429 0.000001000.00000 57 D11 -0.05269 0.16258 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03778 -0.00830 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05269 -0.16258 0.000001000.00000 62 D16 0.05984 -0.05296 0.000001000.00000 63 D17 0.05584 -0.02211 0.000001000.00000 64 D18 -0.00736 -0.04171 0.000001000.00000 65 D19 0.06147 -0.05291 0.000001000.00000 66 D20 0.05747 -0.02206 0.000001000.00000 67 D21 -0.00573 -0.04166 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03778 0.00830 0.000001000.00000 70 D24 0.09046 -0.15429 0.000001000.00000 71 D25 -0.09046 0.15429 0.000001000.00000 72 D26 -0.05269 0.16258 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03778 -0.00830 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05269 -0.16258 0.000001000.00000 77 D31 -0.05984 0.05296 0.000001000.00000 78 D32 -0.06147 0.05291 0.000001000.00000 79 D33 0.00736 0.04171 0.000001000.00000 80 D34 0.00573 0.04166 0.000001000.00000 81 D35 -0.05584 0.02211 0.000001000.00000 82 D36 -0.05747 0.02206 0.000001000.00000 83 D37 -0.05984 0.05296 0.000001000.00000 84 D38 0.00736 0.04171 0.000001000.00000 85 D39 -0.05584 0.02211 0.000001000.00000 86 D40 -0.06147 0.05291 0.000001000.00000 87 D41 0.00573 0.04166 0.000001000.00000 88 D42 -0.05747 0.02206 0.000001000.00000 RFO step: Lambda0=1.309610916D-02 Lambda=-5.00368991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02832405 RMS(Int)= 0.00163992 Iteration 2 RMS(Cart)= 0.00115621 RMS(Int)= 0.00087069 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00087069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087069 ClnCor: largest displacement from symmetrization is 1.26D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.00375 0.00000 -0.00964 -0.01015 2.62710 R2 5.83213 0.00837 0.00000 0.12414 0.12459 5.95672 R3 2.03482 0.00015 0.00000 -0.00183 -0.00183 2.03299 R4 2.03286 -0.00011 0.00000 -0.00256 -0.00256 2.03029 R5 2.63725 -0.00375 0.00000 -0.00964 -0.01015 2.62710 R6 2.03230 -0.00021 0.00000 0.00097 0.00097 2.03327 R7 5.83213 0.00837 0.00000 0.12414 0.12459 5.95672 R8 2.03482 0.00015 0.00000 -0.00183 -0.00183 2.03299 R9 2.03286 -0.00011 0.00000 -0.00256 -0.00256 2.03029 R10 2.63725 -0.00375 0.00000 -0.00964 -0.01015 2.62710 R11 2.03286 -0.00011 0.00000 -0.00256 -0.00256 2.03029 R12 2.03482 0.00015 0.00000 -0.00183 -0.00183 2.03299 R13 2.63725 -0.00375 0.00000 -0.00964 -0.01015 2.62710 R14 2.03230 -0.00021 0.00000 0.00097 0.00097 2.03327 R15 2.03286 -0.00011 0.00000 -0.00256 -0.00256 2.03029 R16 2.03482 0.00015 0.00000 -0.00183 -0.00183 2.03299 A1 1.00506 0.00450 0.00000 0.00057 0.00114 1.00620 A2 2.07242 -0.00377 0.00000 0.00902 0.00898 2.08140 A3 2.04360 0.00202 0.00000 0.02995 0.02904 2.07264 A4 2.50595 -0.00189 0.00000 -0.04875 -0.04929 2.45665 A5 1.70363 -0.00031 0.00000 -0.01186 -0.01282 1.69081 A6 1.96803 0.00114 0.00000 0.02121 0.01814 1.98616 A7 2.08629 -0.00090 0.00000 0.02058 0.01947 2.10576 A8 2.07809 0.00029 0.00000 -0.01617 -0.01604 2.06205 A9 2.07809 0.00029 0.00000 -0.01617 -0.01604 2.06205 A10 1.00506 0.00450 0.00000 0.00057 0.00114 1.00620 A11 2.07242 -0.00377 0.00000 0.00902 0.00898 2.08140 A12 2.04360 0.00202 0.00000 0.02995 0.02904 2.07264 A13 2.50595 -0.00189 0.00000 -0.04875 -0.04929 2.45665 A14 1.70363 -0.00031 0.00000 -0.01186 -0.01282 1.69081 A15 1.96803 0.00114 0.00000 0.02121 0.01814 1.98616 A16 1.00506 0.00450 0.00000 0.00057 0.00114 1.00620 A17 1.70363 -0.00031 0.00000 -0.01186 -0.01282 1.69081 A18 2.50595 -0.00189 0.00000 -0.04875 -0.04929 2.45665 A19 2.04360 0.00202 0.00000 0.02995 0.02904 2.07264 A20 2.07242 -0.00377 0.00000 0.00902 0.00898 2.08140 A21 1.96803 0.00114 0.00000 0.02121 0.01814 1.98616 A22 2.08629 -0.00090 0.00000 0.02058 0.01947 2.10576 A23 2.07809 0.00029 0.00000 -0.01617 -0.01604 2.06205 A24 2.07809 0.00029 0.00000 -0.01617 -0.01604 2.06205 A25 1.00506 0.00450 0.00000 0.00057 0.00114 1.00620 A26 1.70363 -0.00031 0.00000 -0.01186 -0.01282 1.69081 A27 2.50595 -0.00189 0.00000 -0.04875 -0.04929 2.45665 A28 2.04360 0.00202 0.00000 0.02995 0.02904 2.07264 A29 2.07242 -0.00377 0.00000 0.00902 0.00898 2.08140 A30 1.96803 0.00114 0.00000 0.02121 0.01814 1.98616 D1 0.72467 0.00068 0.00000 0.04138 0.04113 0.76580 D2 -2.11157 0.00176 0.00000 0.08716 0.08710 -2.02448 D3 3.12692 0.00024 0.00000 -0.01966 -0.02055 3.10637 D4 0.29068 0.00132 0.00000 0.02612 0.02542 0.31609 D5 -0.69701 -0.00020 0.00000 0.07838 0.07898 -0.61803 D6 2.74993 0.00088 0.00000 0.12416 0.12494 2.87488 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09350 -0.00183 0.00000 -0.04343 -0.04302 1.05048 D9 -1.47187 0.00017 0.00000 0.04115 0.04055 -1.43131 D10 1.47187 -0.00017 0.00000 -0.04115 -0.04055 1.43131 D11 -0.57623 -0.00199 0.00000 -0.08458 -0.08358 -0.65980 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09350 0.00183 0.00000 0.04343 0.04302 -1.05048 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57623 0.00199 0.00000 0.08458 0.08358 0.65980 D16 -0.72467 -0.00068 0.00000 -0.04138 -0.04113 -0.76580 D17 -3.12692 -0.00024 0.00000 0.01966 0.02055 -3.10637 D18 0.69701 0.00020 0.00000 -0.07838 -0.07898 0.61803 D19 2.11157 -0.00176 0.00000 -0.08716 -0.08710 2.02448 D20 -0.29068 -0.00132 0.00000 -0.02612 -0.02542 -0.31609 D21 -2.74993 -0.00088 0.00000 -0.12416 -0.12494 -2.87488 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09350 0.00183 0.00000 0.04343 0.04302 -1.05048 D24 1.47187 -0.00017 0.00000 -0.04115 -0.04055 1.43131 D25 -1.47187 0.00017 0.00000 0.04115 0.04055 -1.43131 D26 0.57623 0.00199 0.00000 0.08458 0.08358 0.65980 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09350 -0.00183 0.00000 -0.04343 -0.04302 1.05048 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57623 -0.00199 0.00000 -0.08458 -0.08358 -0.65980 D31 0.72467 0.00068 0.00000 0.04138 0.04113 0.76580 D32 -2.11157 0.00176 0.00000 0.08716 0.08710 -2.02448 D33 -0.69701 -0.00020 0.00000 0.07838 0.07898 -0.61803 D34 2.74993 0.00088 0.00000 0.12416 0.12494 2.87488 D35 3.12692 0.00024 0.00000 -0.01966 -0.02055 3.10637 D36 0.29068 0.00132 0.00000 0.02612 0.02542 0.31609 D37 -0.72467 -0.00068 0.00000 -0.04138 -0.04113 -0.76580 D38 0.69701 0.00020 0.00000 -0.07838 -0.07898 0.61803 D39 -3.12692 -0.00024 0.00000 0.01966 0.02055 -3.10637 D40 2.11157 -0.00176 0.00000 -0.08716 -0.08710 2.02448 D41 -2.74993 -0.00088 0.00000 -0.12416 -0.12494 -2.87488 D42 -0.29068 -0.00132 0.00000 -0.02612 -0.02542 -0.31609 Item Value Threshold Converged? Maximum Force 0.008375 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.088848 0.001800 NO RMS Displacement 0.028161 0.001200 NO Predicted change in Energy=-3.055059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427985 -0.625908 0.230494 2 6 0 -0.683635 -0.873657 -0.917209 3 6 0 0.675335 -1.154515 -0.833695 4 6 0 -0.675335 1.154515 0.833695 5 6 0 0.683635 0.873657 0.917209 6 6 0 1.427985 0.625908 -0.230494 7 1 0 -2.470890 -0.378753 0.137593 8 1 0 -1.074051 -0.530521 -1.859292 9 1 0 1.074051 0.530521 1.859292 10 1 0 1.188586 1.165396 -1.128238 11 1 0 2.470890 0.378753 -0.137593 12 1 0 -1.188586 -1.165396 1.128238 13 1 0 1.236513 -1.310498 -1.738193 14 1 0 1.034867 -1.724194 0.003267 15 1 0 -1.034867 1.724194 -0.003267 16 1 0 -1.236513 1.310498 1.738193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390200 0.000000 3 C 2.415756 1.390200 0.000000 4 C 2.024905 2.679406 3.152161 0.000000 5 C 2.679406 2.878823 2.679406 1.390200 0.000000 6 C 3.152161 2.679406 2.024905 2.415756 1.390200 7 H 1.075810 2.133498 3.382889 2.461602 3.482436 8 H 2.121690 1.075959 2.121690 3.201640 3.573532 9 H 3.201640 3.573532 3.201640 2.121690 1.075959 10 H 3.449836 2.776236 2.394195 2.706197 2.126955 11 H 4.043026 3.482436 2.461602 3.382889 2.133498 12 H 1.074385 2.126955 2.706197 2.394195 2.776236 13 H 3.382889 2.133498 1.075810 4.043026 3.482436 14 H 2.706197 2.126955 1.074385 3.449836 2.776236 15 H 2.394195 2.776236 3.449836 1.074385 2.126955 16 H 2.461602 3.482436 4.043026 1.075810 2.133498 6 7 8 9 10 6 C 0.000000 7 H 4.043026 0.000000 8 H 3.201640 2.441667 0.000000 9 H 2.121690 4.044457 4.423575 0.000000 10 H 1.074385 4.168752 2.920634 3.056389 0.000000 11 H 1.075810 5.007068 4.044457 2.441667 1.801246 12 H 3.449836 1.801246 3.056389 2.920634 4.021843 13 H 2.461602 4.258117 2.441667 4.044457 2.550371 14 H 2.394195 3.757470 3.056389 2.920634 3.107035 15 H 2.706197 2.550371 2.920634 3.056389 2.553734 16 H 3.382889 2.634231 4.044457 2.441667 3.757470 11 12 13 14 15 11 H 0.000000 12 H 4.168752 0.000000 13 H 2.634231 3.757470 0.000000 14 H 2.550371 2.553734 1.801246 0.000000 15 H 3.757470 3.107035 4.168752 4.021843 0.000000 16 H 4.258117 2.550371 5.007068 4.168752 1.801246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.012453 -1.207878 2 6 0 -0.627349 1.295507 0.000000 3 6 0 0.000000 1.012453 1.207878 4 6 0 0.000000 -1.012453 -1.207878 5 6 0 0.627349 -1.295507 0.000000 6 6 0 0.000000 -1.012453 1.207878 7 1 0 -0.519219 1.210457 -2.129058 8 1 0 -1.696133 1.419555 0.000000 9 1 0 1.696133 -1.419555 0.000000 10 1 0 -1.065661 -1.130390 1.276867 11 1 0 0.519219 -1.210457 2.129058 12 1 0 1.065661 1.130390 -1.276867 13 1 0 -0.519219 1.210457 2.129058 14 1 0 1.065661 1.130390 1.276867 15 1 0 -1.065661 -1.130390 -1.276867 16 1 0 0.519219 -1.210457 -2.129058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802698 4.0265430 2.4661444 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 231.5659339378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) 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=4687656. SCF Done: E(RHF) = -231.619300679 A.U. after 10 cycles Convg = 0.4089D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001687639 -0.000224464 -0.000115267 2 6 -0.000103389 -0.000158047 -0.000125838 3 6 -0.001044978 0.000462298 0.001267319 4 6 0.001044978 -0.000462298 -0.001267319 5 6 0.000103389 0.000158047 0.000125838 6 6 -0.001687639 0.000224464 0.000115267 7 1 0.000061589 0.000112630 -0.000413434 8 1 -0.000004402 -0.000053893 0.000018069 9 1 0.000004402 0.000053893 -0.000018069 10 1 0.000151003 -0.000005439 0.000048466 11 1 -0.000061589 -0.000112630 0.000413434 12 1 -0.000151003 0.000005439 -0.000048466 13 1 -0.000306014 0.000205016 -0.000227443 14 1 0.000042830 -0.000043276 -0.000146537 15 1 -0.000042830 0.000043276 0.000146537 16 1 0.000306014 -0.000205016 0.000227443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687639 RMS 0.000512491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928187 RMS 0.000287039 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00802 0.01064 0.01387 0.01609 Eigenvalues --- 0.01990 0.02005 0.02072 0.02157 0.02546 Eigenvalues --- 0.02624 0.03388 0.03499 0.05980 0.06004 Eigenvalues --- 0.08260 0.08354 0.08708 0.09200 0.10991 Eigenvalues --- 0.11869 0.12539 0.13517 0.14994 0.15010 Eigenvalues --- 0.15340 0.18093 0.28353 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34440 Eigenvalues --- 0.34536 0.34597 0.34623 0.37312 0.39040 Eigenvalues --- 0.39076 0.390761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.25287 0.25287 0.22631 0.22631 0.22631 D26 D10 D24 D9 D25 1 0.22631 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9725 Tangent TS vect // Eig F Eigenval 1 R1 0.02958 -0.00641 0.00000 0.01387 2 R2 -0.65778 0.63329 0.00000 0.00802 3 R3 0.00178 0.00000 -0.00004 0.01064 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02958 0.00641 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01990 7 R7 0.65778 -0.63329 0.00000 0.02005 8 R8 -0.00178 0.00000 -0.00045 0.02072 9 R9 -0.00131 0.00000 0.00000 0.02157 10 R10 -0.02958 0.00641 -0.00013 0.02546 11 R11 -0.00131 0.00000 0.00000 0.02624 12 R12 -0.00178 0.00000 0.00000 0.03388 13 R13 0.02958 -0.00641 0.00000 0.03499 14 R14 0.00000 0.00000 -0.00063 0.05980 15 R15 0.00131 0.00000 0.00000 0.06004 16 R16 0.00178 0.00000 0.00000 0.08260 17 A1 0.07362 -0.07433 -0.00124 0.08354 18 A2 -0.00137 -0.01900 0.00000 0.08708 19 A3 -0.01388 -0.00092 -0.00043 0.09200 20 A4 -0.01449 0.02087 0.00000 0.10991 21 A5 0.00674 0.01793 0.00000 0.11869 22 A6 -0.01688 0.01979 0.00000 0.12539 23 A7 0.00000 0.00000 0.00012 0.13517 24 A8 0.01032 0.00021 0.00000 0.14994 25 A9 -0.01032 -0.00021 0.00000 0.15010 26 A10 -0.07362 0.07433 0.00000 0.15340 27 A11 0.00137 0.01900 0.00000 0.18093 28 A12 0.01388 0.00092 -0.00038 0.28353 29 A13 0.01449 -0.02087 0.00000 0.34436 30 A14 -0.00674 -0.01793 0.00000 0.34436 31 A15 0.01688 -0.01979 0.00000 0.34436 32 A16 -0.07362 0.07433 0.00000 0.34440 33 A17 -0.00674 -0.01793 0.00000 0.34440 34 A18 0.01449 -0.02087 0.00000 0.34440 35 A19 0.01388 0.00092 0.00003 0.34440 36 A20 0.00137 0.01900 0.00003 0.34536 37 A21 0.01688 -0.01979 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34623 39 A23 -0.01032 -0.00021 0.00000 0.37312 40 A24 0.01032 0.00021 -0.00218 0.39040 41 A25 0.07362 -0.07433 0.00000 0.39076 42 A26 0.00674 0.01793 0.00000 0.39076 43 A27 -0.01449 0.02087 0.000001000.00000 44 A28 -0.01388 -0.00092 0.000001000.00000 45 A29 -0.00137 -0.01900 0.000001000.00000 46 A30 -0.01688 0.01979 0.000001000.00000 47 D1 0.06134 -0.05696 0.000001000.00000 48 D2 0.06336 -0.05692 0.000001000.00000 49 D3 0.05672 -0.03792 0.000001000.00000 50 D4 0.05874 -0.03788 0.000001000.00000 51 D5 -0.00818 -0.03169 0.000001000.00000 52 D6 -0.00615 -0.03164 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03766 -0.00369 0.000001000.00000 55 D9 0.08899 -0.12636 0.000001000.00000 56 D10 -0.08899 0.12636 0.000001000.00000 57 D11 -0.05133 0.12267 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03766 0.00369 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05133 -0.12267 0.000001000.00000 62 D16 0.06134 -0.05696 0.000001000.00000 63 D17 0.05672 -0.03792 0.000001000.00000 64 D18 -0.00818 -0.03169 0.000001000.00000 65 D19 0.06336 -0.05692 0.000001000.00000 66 D20 0.05874 -0.03788 0.000001000.00000 67 D21 -0.00615 -0.03164 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03766 -0.00369 0.000001000.00000 70 D24 0.08899 -0.12636 0.000001000.00000 71 D25 -0.08899 0.12636 0.000001000.00000 72 D26 -0.05133 0.12267 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03766 0.00369 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05133 -0.12267 0.000001000.00000 77 D31 -0.06134 0.05696 0.000001000.00000 78 D32 -0.06336 0.05692 0.000001000.00000 79 D33 0.00818 0.03169 0.000001000.00000 80 D34 0.00615 0.03164 0.000001000.00000 81 D35 -0.05672 0.03792 0.000001000.00000 82 D36 -0.05874 0.03788 0.000001000.00000 83 D37 -0.06134 0.05696 0.000001000.00000 84 D38 0.00818 0.03169 0.000001000.00000 85 D39 -0.05672 0.03792 0.000001000.00000 86 D40 -0.06336 0.05692 0.000001000.00000 87 D41 0.00615 0.03164 0.000001000.00000 88 D42 -0.05874 0.03788 0.000001000.00000 RFO step: Lambda0=1.387290487D-02 Lambda=-5.05112306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251668 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 2.72D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 -0.00093 0.00000 -0.00300 -0.00299 2.62410 R2 5.95672 -0.00056 0.00000 -0.01377 -0.01378 5.94294 R3 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R4 2.03029 -0.00008 0.00000 -0.00018 -0.00018 2.03011 R5 2.62710 -0.00093 0.00000 -0.00300 -0.00299 2.62410 R6 2.03327 -0.00003 0.00000 -0.00012 -0.00012 2.03314 R7 5.95672 -0.00056 0.00000 -0.01377 -0.01378 5.94294 R8 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R9 2.03029 -0.00008 0.00000 -0.00018 -0.00018 2.03011 R10 2.62710 -0.00093 0.00000 -0.00300 -0.00299 2.62410 R11 2.03029 -0.00008 0.00000 -0.00018 -0.00018 2.03011 R12 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R13 2.62710 -0.00093 0.00000 -0.00300 -0.00299 2.62410 R14 2.03327 -0.00003 0.00000 -0.00012 -0.00012 2.03314 R15 2.03029 -0.00008 0.00000 -0.00018 -0.00018 2.03011 R16 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 A1 1.00620 0.00050 0.00000 0.00245 0.00245 1.00865 A2 2.08140 -0.00049 0.00000 -0.00445 -0.00446 2.07694 A3 2.07264 0.00020 0.00000 0.00166 0.00165 2.07429 A4 2.45665 -0.00028 0.00000 -0.00031 -0.00031 2.45635 A5 1.69081 0.00004 0.00000 0.00141 0.00141 1.69222 A6 1.98616 0.00017 0.00000 0.00058 0.00058 1.98674 A7 2.10576 -0.00030 0.00000 -0.00430 -0.00430 2.10146 A8 2.06205 0.00014 0.00000 0.00143 0.00143 2.06347 A9 2.06205 0.00014 0.00000 0.00143 0.00143 2.06347 A10 1.00620 0.00050 0.00000 0.00245 0.00245 1.00865 A11 2.08140 -0.00049 0.00000 -0.00445 -0.00446 2.07694 A12 2.07264 0.00020 0.00000 0.00166 0.00165 2.07429 A13 2.45665 -0.00028 0.00000 -0.00031 -0.00031 2.45635 A14 1.69081 0.00004 0.00000 0.00141 0.00141 1.69222 A15 1.98616 0.00017 0.00000 0.00058 0.00058 1.98674 A16 1.00620 0.00050 0.00000 0.00245 0.00245 1.00865 A17 1.69081 0.00004 0.00000 0.00141 0.00141 1.69222 A18 2.45665 -0.00028 0.00000 -0.00031 -0.00031 2.45635 A19 2.07264 0.00020 0.00000 0.00166 0.00165 2.07429 A20 2.08140 -0.00049 0.00000 -0.00445 -0.00446 2.07694 A21 1.98616 0.00017 0.00000 0.00058 0.00058 1.98674 A22 2.10576 -0.00030 0.00000 -0.00430 -0.00430 2.10146 A23 2.06205 0.00014 0.00000 0.00143 0.00143 2.06347 A24 2.06205 0.00014 0.00000 0.00143 0.00143 2.06347 A25 1.00620 0.00050 0.00000 0.00245 0.00245 1.00865 A26 1.69081 0.00004 0.00000 0.00141 0.00141 1.69222 A27 2.45665 -0.00028 0.00000 -0.00031 -0.00031 2.45635 A28 2.07264 0.00020 0.00000 0.00166 0.00165 2.07429 A29 2.08140 -0.00049 0.00000 -0.00445 -0.00446 2.07694 A30 1.98616 0.00017 0.00000 0.00058 0.00058 1.98674 D1 0.76580 0.00010 0.00000 -0.00249 -0.00248 0.76332 D2 -2.02448 0.00011 0.00000 0.00175 0.00175 -2.02273 D3 3.10637 0.00001 0.00000 -0.00094 -0.00094 3.10543 D4 0.31609 0.00001 0.00000 0.00329 0.00329 0.31938 D5 -0.61803 -0.00015 0.00000 -0.00483 -0.00483 -0.62286 D6 2.87488 -0.00014 0.00000 -0.00059 -0.00059 2.87428 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05048 -0.00010 0.00000 -0.00052 -0.00052 1.04996 D9 -1.43131 -0.00009 0.00000 -0.00439 -0.00439 -1.43570 D10 1.43131 0.00009 0.00000 0.00439 0.00439 1.43570 D11 -0.65980 -0.00001 0.00000 0.00387 0.00387 -0.65594 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05048 0.00010 0.00000 0.00052 0.00052 -1.04996 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65980 0.00001 0.00000 -0.00387 -0.00387 0.65594 D16 -0.76580 -0.00010 0.00000 0.00249 0.00248 -0.76332 D17 -3.10637 -0.00001 0.00000 0.00094 0.00094 -3.10543 D18 0.61803 0.00015 0.00000 0.00483 0.00483 0.62286 D19 2.02448 -0.00011 0.00000 -0.00175 -0.00175 2.02273 D20 -0.31609 -0.00001 0.00000 -0.00329 -0.00329 -0.31938 D21 -2.87488 0.00014 0.00000 0.00059 0.00059 -2.87428 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05048 0.00010 0.00000 0.00052 0.00052 -1.04996 D24 1.43131 0.00009 0.00000 0.00439 0.00439 1.43570 D25 -1.43131 -0.00009 0.00000 -0.00439 -0.00439 -1.43570 D26 0.65980 0.00001 0.00000 -0.00387 -0.00387 0.65594 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05048 -0.00010 0.00000 -0.00052 -0.00052 1.04996 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65980 -0.00001 0.00000 0.00387 0.00387 -0.65594 D31 0.76580 0.00010 0.00000 -0.00249 -0.00248 0.76332 D32 -2.02448 0.00011 0.00000 0.00175 0.00175 -2.02273 D33 -0.61803 -0.00015 0.00000 -0.00483 -0.00483 -0.62286 D34 2.87488 -0.00014 0.00000 -0.00059 -0.00059 2.87428 D35 3.10637 0.00001 0.00000 -0.00094 -0.00094 3.10543 D36 0.31609 0.00001 0.00000 0.00329 0.00329 0.31938 D37 -0.76580 -0.00010 0.00000 0.00249 0.00248 -0.76332 D38 0.61803 0.00015 0.00000 0.00483 0.00483 0.62286 D39 -3.10637 -0.00001 0.00000 0.00094 0.00094 -3.10543 D40 2.02448 -0.00011 0.00000 -0.00175 -0.00175 2.02273 D41 -2.87488 0.00014 0.00000 0.00059 0.00059 -2.87428 D42 -0.31609 -0.00001 0.00000 -0.00329 -0.00329 -0.31938 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.007025 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-2.529118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424506 -0.624736 0.230306 2 6 0 -0.683864 -0.873786 -0.917596 3 6 0 0.673842 -1.152093 -0.831367 4 6 0 -0.673842 1.152093 0.831367 5 6 0 0.683864 0.873786 0.917596 6 6 0 1.424506 0.624736 -0.230306 7 1 0 -2.467440 -0.378449 0.134917 8 1 0 -1.074076 -0.530170 -1.859514 9 1 0 1.074076 0.530170 1.859514 10 1 0 1.186294 1.164432 -1.128124 11 1 0 2.467440 0.378449 -0.134917 12 1 0 -1.186294 -1.164432 1.128124 13 1 0 1.232796 -1.308392 -1.737242 14 1 0 1.033964 -1.722427 0.004770 15 1 0 -1.033964 1.722427 -0.004770 16 1 0 -1.232796 1.308392 1.737242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388616 0.000000 3 C 2.410045 1.388616 0.000000 4 C 2.020370 2.676408 3.144871 0.000000 5 C 2.676408 2.879691 2.676408 1.388616 0.000000 6 C 3.144871 2.676408 2.020370 2.410045 1.388616 7 H 1.075857 2.129386 3.376371 2.458576 3.480143 8 H 2.121107 1.075894 2.121107 3.198600 3.574044 9 H 3.198600 3.574044 3.198600 2.121107 1.075894 10 H 3.444231 2.774193 2.391016 2.701826 2.126472 11 H 4.035717 3.480143 2.458576 3.376371 2.129386 12 H 1.074288 2.126472 2.701826 2.391016 2.774193 13 H 3.376371 2.129386 1.075857 4.035717 3.480143 14 H 2.701826 2.126472 1.074288 3.444231 2.774193 15 H 2.391016 2.774193 3.444231 1.074288 2.126472 16 H 2.458576 3.480143 4.035717 1.075857 2.129386 6 7 8 9 10 6 C 0.000000 7 H 4.035717 0.000000 8 H 3.198600 2.437671 0.000000 9 H 2.121107 4.042544 4.423806 0.000000 10 H 1.074288 4.162394 2.918198 3.056283 0.000000 11 H 1.075857 4.999874 4.042544 2.437671 1.801545 12 H 3.444231 1.801545 3.056283 2.918198 4.017890 13 H 2.458576 4.249884 2.437671 4.042544 2.547164 14 H 2.391016 3.752738 3.056283 2.918198 3.104933 15 H 2.701826 2.547164 2.918198 3.056283 2.550065 16 H 3.376371 2.633862 4.042544 2.437671 3.752738 11 12 13 14 15 11 H 0.000000 12 H 4.162394 0.000000 13 H 2.633862 3.752738 0.000000 14 H 2.547164 2.550065 1.801545 0.000000 15 H 3.752738 3.104933 4.162394 4.017890 0.000000 16 H 4.249884 2.547164 4.999874 4.162394 1.801545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010185 -1.205023 2 6 0 -0.628294 1.295532 0.000000 3 6 0 0.000000 1.010185 1.205023 4 6 0 0.000000 -1.010185 -1.205023 5 6 0 0.628294 -1.295532 0.000000 6 6 0 0.000000 -1.010185 1.205023 7 1 0 -0.521061 1.209464 -2.124942 8 1 0 -1.697133 1.418539 0.000000 9 1 0 1.697133 -1.418539 0.000000 10 1 0 -1.065375 -1.129216 1.275032 11 1 0 0.521061 -1.209464 2.124942 12 1 0 1.065375 1.129216 -1.275032 13 1 0 -0.521061 1.209464 2.124942 14 1 0 1.065375 1.129216 1.275032 15 1 0 -1.065375 -1.129216 -1.275032 16 1 0 0.521061 -1.209464 -2.124942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976004 4.0331072 2.4737343 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 231.8371190605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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=4687656. SCF Done: E(RHF) = -231.619316632 A.U. after 8 cycles Convg = 0.5870D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000431290 -0.000042787 0.000546102 2 6 -0.000052387 0.000165313 -0.000185656 3 6 0.000625207 -0.000308306 0.000011561 4 6 -0.000625207 0.000308306 -0.000011561 5 6 0.000052387 -0.000165313 0.000185656 6 6 0.000431290 0.000042787 -0.000546102 7 1 -0.000079124 0.000178196 0.000097890 8 1 -0.000029761 -0.000140464 0.000010950 9 1 0.000029761 0.000140464 -0.000010950 10 1 0.000120258 0.000079868 0.000068249 11 1 0.000079124 -0.000178196 -0.000097890 12 1 -0.000120258 -0.000079868 -0.000068249 13 1 0.000183827 0.000112111 -0.000035152 14 1 -0.000020717 -0.000104885 -0.000118612 15 1 0.000020717 0.000104885 0.000118612 16 1 -0.000183827 -0.000112111 0.000035152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625207 RMS 0.000223943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000608959 RMS 0.000170831 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00801 0.00892 0.01384 0.01388 Eigenvalues --- 0.01612 0.01987 0.02003 0.02160 0.02634 Eigenvalues --- 0.02707 0.03394 0.03511 0.06023 0.06398 Eigenvalues --- 0.08232 0.08281 0.08739 0.09830 0.10964 Eigenvalues --- 0.11845 0.12520 0.13797 0.14964 0.14980 Eigenvalues --- 0.15391 0.18090 0.28476 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34466 Eigenvalues --- 0.34547 0.34597 0.34622 0.37302 0.39076 Eigenvalues --- 0.39076 0.418031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.25299 0.25299 0.22632 0.22632 0.22632 D26 D10 D24 D9 D25 1 0.22632 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.9716 Tangent TS vect // Eig F Eigenval 1 R1 0.02952 -0.00645 0.00000 0.01388 2 R2 -0.65772 0.63241 0.00000 0.00801 3 R3 0.00178 0.00000 -0.00010 0.00892 4 R4 0.00131 0.00000 0.00004 0.01384 5 R5 -0.02952 0.00645 0.00000 0.00456 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65772 -0.63241 0.00000 0.01987 8 R8 -0.00178 0.00000 0.00000 0.02003 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02952 0.00645 0.00000 0.02634 11 R11 -0.00131 0.00000 0.00011 0.02707 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02952 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06023 15 R15 0.00131 0.00000 0.00021 0.06398 16 R16 0.00178 0.00000 -0.00005 0.08232 17 A1 0.07374 -0.07436 0.00000 0.08281 18 A2 -0.00153 -0.01937 0.00000 0.08739 19 A3 -0.01403 -0.00115 0.00044 0.09830 20 A4 -0.01442 0.02105 0.00000 0.10964 21 A5 0.00678 0.01808 0.00000 0.11845 22 A6 -0.01687 0.01981 0.00000 0.12520 23 A7 0.00000 0.00000 0.00046 0.13797 24 A8 0.01052 0.00021 0.00000 0.14964 25 A9 -0.01052 -0.00021 0.00000 0.14980 26 A10 -0.07374 0.07436 0.00000 0.15391 27 A11 0.00153 0.01937 0.00000 0.18090 28 A12 0.01403 0.00115 0.00000 0.28476 29 A13 0.01442 -0.02105 0.00000 0.34436 30 A14 -0.00678 -0.01808 0.00000 0.34436 31 A15 0.01687 -0.01981 0.00000 0.34436 32 A16 -0.07374 0.07436 0.00000 0.34440 33 A17 -0.00678 -0.01808 0.00000 0.34440 34 A18 0.01442 -0.02105 0.00000 0.34440 35 A19 0.01403 0.00115 0.00016 0.34466 36 A20 0.00153 0.01937 -0.00011 0.34547 37 A21 0.01687 -0.01981 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34622 39 A23 -0.01052 -0.00021 0.00000 0.37302 40 A24 0.01052 0.00021 0.00000 0.39076 41 A25 0.07374 -0.07436 0.00000 0.39076 42 A26 0.00678 0.01808 0.00143 0.41803 43 A27 -0.01442 0.02105 0.000001000.00000 44 A28 -0.01403 -0.00115 0.000001000.00000 45 A29 -0.00153 -0.01937 0.000001000.00000 46 A30 -0.01687 0.01981 0.000001000.00000 47 D1 0.06144 -0.05699 0.000001000.00000 48 D2 0.06354 -0.05695 0.000001000.00000 49 D3 0.05661 -0.03725 0.000001000.00000 50 D4 0.05871 -0.03721 0.000001000.00000 51 D5 -0.00823 -0.03206 0.000001000.00000 52 D6 -0.00613 -0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03759 -0.00317 0.000001000.00000 55 D9 0.08899 -0.12726 0.000001000.00000 56 D10 -0.08899 0.12726 0.000001000.00000 57 D11 -0.05140 0.12409 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03759 0.00317 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05140 -0.12409 0.000001000.00000 62 D16 0.06144 -0.05699 0.000001000.00000 63 D17 0.05661 -0.03725 0.000001000.00000 64 D18 -0.00823 -0.03206 0.000001000.00000 65 D19 0.06354 -0.05695 0.000001000.00000 66 D20 0.05871 -0.03721 0.000001000.00000 67 D21 -0.00613 -0.03202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03759 -0.00317 0.000001000.00000 70 D24 0.08899 -0.12726 0.000001000.00000 71 D25 -0.08899 0.12726 0.000001000.00000 72 D26 -0.05140 0.12409 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03759 0.00317 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05140 -0.12409 0.000001000.00000 77 D31 -0.06144 0.05699 0.000001000.00000 78 D32 -0.06354 0.05695 0.000001000.00000 79 D33 0.00823 0.03206 0.000001000.00000 80 D34 0.00613 0.03202 0.000001000.00000 81 D35 -0.05661 0.03725 0.000001000.00000 82 D36 -0.05871 0.03721 0.000001000.00000 83 D37 -0.06144 0.05699 0.000001000.00000 84 D38 0.00823 0.03206 0.000001000.00000 85 D39 -0.05661 0.03725 0.000001000.00000 86 D40 -0.06354 0.05695 0.000001000.00000 87 D41 0.00613 0.03202 0.000001000.00000 88 D42 -0.05871 0.03721 0.000001000.00000 RFO step: Lambda0=1.388100911D-02 Lambda=-1.08697847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141133 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 4.46D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62410 0.00061 0.00000 0.00198 0.00198 2.62608 R2 5.94294 0.00016 0.00000 0.00057 0.00057 5.94352 R3 2.03308 0.00011 0.00000 0.00036 0.00036 2.03344 R4 2.03011 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R5 2.62410 0.00061 0.00000 0.00198 0.00198 2.62608 R6 2.03314 -0.00004 0.00000 -0.00016 -0.00016 2.03298 R7 5.94294 0.00016 0.00000 0.00057 0.00057 5.94352 R8 2.03308 0.00011 0.00000 0.00036 0.00036 2.03344 R9 2.03011 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R10 2.62410 0.00061 0.00000 0.00198 0.00198 2.62608 R11 2.03011 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R12 2.03308 0.00011 0.00000 0.00036 0.00036 2.03344 R13 2.62410 0.00061 0.00000 0.00198 0.00198 2.62608 R14 2.03314 -0.00004 0.00000 -0.00016 -0.00016 2.03298 R15 2.03011 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R16 2.03308 0.00011 0.00000 0.00036 0.00036 2.03344 A1 1.00865 -0.00031 0.00000 -0.00048 -0.00048 1.00816 A2 2.07694 0.00022 0.00000 0.00027 0.00027 2.07721 A3 2.07429 -0.00003 0.00000 -0.00073 -0.00073 2.07356 A4 2.45635 -0.00004 0.00000 -0.00044 -0.00044 2.45591 A5 1.69222 0.00017 0.00000 0.00171 0.00171 1.69393 A6 1.98674 -0.00010 0.00000 -0.00047 -0.00047 1.98627 A7 2.10146 0.00002 0.00000 0.00050 0.00050 2.10196 A8 2.06347 -0.00001 0.00000 -0.00039 -0.00039 2.06308 A9 2.06347 -0.00001 0.00000 -0.00039 -0.00039 2.06308 A10 1.00865 -0.00031 0.00000 -0.00048 -0.00048 1.00816 A11 2.07694 0.00022 0.00000 0.00027 0.00027 2.07721 A12 2.07429 -0.00003 0.00000 -0.00073 -0.00073 2.07356 A13 2.45635 -0.00004 0.00000 -0.00044 -0.00044 2.45591 A14 1.69222 0.00017 0.00000 0.00171 0.00171 1.69393 A15 1.98674 -0.00010 0.00000 -0.00047 -0.00047 1.98627 A16 1.00865 -0.00031 0.00000 -0.00048 -0.00048 1.00816 A17 1.69222 0.00017 0.00000 0.00171 0.00171 1.69393 A18 2.45635 -0.00004 0.00000 -0.00044 -0.00044 2.45591 A19 2.07429 -0.00003 0.00000 -0.00073 -0.00073 2.07356 A20 2.07694 0.00022 0.00000 0.00027 0.00027 2.07721 A21 1.98674 -0.00010 0.00000 -0.00047 -0.00047 1.98627 A22 2.10146 0.00002 0.00000 0.00050 0.00050 2.10196 A23 2.06347 -0.00001 0.00000 -0.00039 -0.00039 2.06308 A24 2.06347 -0.00001 0.00000 -0.00039 -0.00039 2.06308 A25 1.00865 -0.00031 0.00000 -0.00048 -0.00048 1.00816 A26 1.69222 0.00017 0.00000 0.00171 0.00171 1.69393 A27 2.45635 -0.00004 0.00000 -0.00044 -0.00044 2.45591 A28 2.07429 -0.00003 0.00000 -0.00073 -0.00073 2.07356 A29 2.07694 0.00022 0.00000 0.00027 0.00027 2.07721 A30 1.98674 -0.00010 0.00000 -0.00047 -0.00047 1.98627 D1 0.76332 0.00002 0.00000 -0.00145 -0.00145 0.76187 D2 -2.02273 0.00003 0.00000 -0.00047 -0.00047 -2.02320 D3 3.10543 -0.00015 0.00000 -0.00214 -0.00214 3.10329 D4 0.31938 -0.00014 0.00000 -0.00116 -0.00116 0.31822 D5 -0.62286 -0.00002 0.00000 -0.00400 -0.00399 -0.62685 D6 2.87428 -0.00001 0.00000 -0.00302 -0.00302 2.87126 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04996 0.00008 0.00000 0.00189 0.00189 1.05185 D9 -1.43570 0.00002 0.00000 0.00010 0.00010 -1.43560 D10 1.43570 -0.00002 0.00000 -0.00010 -0.00010 1.43560 D11 -0.65594 0.00006 0.00000 0.00179 0.00179 -0.65414 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04996 -0.00008 0.00000 -0.00189 -0.00189 -1.05185 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65594 -0.00006 0.00000 -0.00179 -0.00179 0.65414 D16 -0.76332 -0.00002 0.00000 0.00145 0.00145 -0.76187 D17 -3.10543 0.00015 0.00000 0.00214 0.00214 -3.10329 D18 0.62286 0.00002 0.00000 0.00400 0.00399 0.62685 D19 2.02273 -0.00003 0.00000 0.00047 0.00047 2.02320 D20 -0.31938 0.00014 0.00000 0.00116 0.00116 -0.31822 D21 -2.87428 0.00001 0.00000 0.00302 0.00302 -2.87126 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04996 -0.00008 0.00000 -0.00189 -0.00189 -1.05185 D24 1.43570 -0.00002 0.00000 -0.00010 -0.00010 1.43560 D25 -1.43570 0.00002 0.00000 0.00010 0.00010 -1.43560 D26 0.65594 -0.00006 0.00000 -0.00179 -0.00179 0.65414 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04996 0.00008 0.00000 0.00189 0.00189 1.05185 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65594 0.00006 0.00000 0.00179 0.00179 -0.65414 D31 0.76332 0.00002 0.00000 -0.00145 -0.00145 0.76187 D32 -2.02273 0.00003 0.00000 -0.00047 -0.00047 -2.02320 D33 -0.62286 -0.00002 0.00000 -0.00400 -0.00399 -0.62685 D34 2.87428 -0.00001 0.00000 -0.00302 -0.00302 2.87126 D35 3.10543 -0.00015 0.00000 -0.00214 -0.00214 3.10329 D36 0.31938 -0.00014 0.00000 -0.00116 -0.00116 0.31822 D37 -0.76332 -0.00002 0.00000 0.00145 0.00145 -0.76187 D38 0.62286 0.00002 0.00000 0.00400 0.00399 0.62685 D39 -3.10543 0.00015 0.00000 0.00214 0.00214 -3.10329 D40 2.02273 -0.00003 0.00000 0.00047 0.00047 2.02320 D41 -2.87428 0.00001 0.00000 0.00302 0.00302 -2.87126 D42 -0.31938 0.00014 0.00000 0.00116 0.00116 -0.31822 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-5.436374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424963 -0.623693 0.231343 2 6 0 -0.683725 -0.874169 -0.917132 3 6 0 0.675271 -1.151523 -0.831284 4 6 0 -0.675271 1.151523 0.831284 5 6 0 0.683725 0.874169 0.917132 6 6 0 1.424963 0.623693 -0.231343 7 1 0 -2.467842 -0.376373 0.135863 8 1 0 -1.074212 -0.531430 -1.859157 9 1 0 1.074212 0.531430 1.859157 10 1 0 1.188056 1.164821 -1.128599 11 1 0 2.467842 0.376373 -0.135863 12 1 0 -1.188056 -1.164821 1.128599 13 1 0 1.234520 -1.306851 -1.737372 14 1 0 1.035089 -1.723542 0.003784 15 1 0 -1.035089 1.723542 -0.003784 16 1 0 -1.234520 1.306851 1.737372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389664 0.000000 3 C 2.412211 1.389664 0.000000 4 C 2.018256 2.675903 3.145174 0.000000 5 C 2.675903 2.879432 2.675903 1.389664 0.000000 6 C 3.145174 2.675903 2.018256 2.412211 1.389664 7 H 1.076049 2.130651 3.378667 2.455889 3.479456 8 H 2.121728 1.075807 2.121728 3.198431 3.574050 9 H 3.198431 3.574050 3.198431 2.121728 1.075807 10 H 3.446170 2.775925 2.390982 2.704312 2.126933 11 H 4.035951 3.479456 2.455889 3.378667 2.130651 12 H 1.074250 2.126933 2.704312 2.390982 2.775925 13 H 3.378667 2.130651 1.076049 4.035951 3.479456 14 H 2.704312 2.126933 1.074250 3.446170 2.775925 15 H 2.390982 2.775925 3.446170 1.074250 2.126933 16 H 2.455889 3.479456 4.035951 1.076049 2.130651 6 7 8 9 10 6 C 0.000000 7 H 4.035951 0.000000 8 H 3.198431 2.438515 0.000000 9 H 2.121728 4.042276 4.423941 0.000000 10 H 1.074250 4.164101 2.920417 3.056277 0.000000 11 H 1.076049 5.000144 4.042276 2.438515 1.801396 12 H 3.446170 1.801396 3.056277 2.920417 4.020955 13 H 2.455889 4.252327 2.438515 4.042276 2.545963 14 H 2.390982 3.755374 3.056277 2.920417 3.106177 15 H 2.704312 2.545963 2.920417 3.056277 2.553380 16 H 3.378667 2.630429 4.042276 2.438515 3.755374 11 12 13 14 15 11 H 0.000000 12 H 4.164101 0.000000 13 H 2.630429 3.755374 0.000000 14 H 2.545963 2.553380 1.801396 0.000000 15 H 3.755374 3.106177 4.164101 4.020955 0.000000 16 H 4.252327 2.545963 5.000144 4.164101 1.801396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009128 -1.206106 2 6 0 -0.628067 1.295498 0.000000 3 6 0 0.000000 1.009128 1.206106 4 6 0 0.000000 -1.009128 -1.206106 5 6 0 0.628067 -1.295498 0.000000 6 6 0 0.000000 -1.009128 1.206106 7 1 0 -0.521613 1.207356 -2.126164 8 1 0 -1.696749 1.419104 0.000000 9 1 0 1.696749 -1.419104 0.000000 10 1 0 -1.065049 -1.130378 1.276690 11 1 0 0.521613 -1.207356 2.126164 12 1 0 1.065049 1.130378 -1.276690 13 1 0 -0.521613 1.207356 2.126164 14 1 0 1.065049 1.130378 1.276690 15 1 0 -1.065049 -1.130378 -1.276690 16 1 0 0.521613 -1.207356 -2.126164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912056 4.0370116 2.4731004 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 231.7915093167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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=4687656. SCF Done: E(RHF) = -231.619320893 A.U. after 8 cycles Convg = 0.2606D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000057572 -0.000239568 -0.000203472 2 6 0.000155978 0.000152384 0.000232590 3 6 -0.000277079 -0.000155463 -0.000034153 4 6 0.000277079 0.000155463 0.000034153 5 6 -0.000155978 -0.000152384 -0.000232590 6 6 -0.000057572 0.000239568 0.000203472 7 1 0.000042741 0.000032573 -0.000020840 8 1 -0.000023508 -0.000034464 -0.000029344 9 1 0.000023508 0.000034464 0.000029344 10 1 0.000045343 -0.000018859 -0.000043805 11 1 -0.000042741 -0.000032573 0.000020840 12 1 -0.000045343 0.000018859 0.000043805 13 1 -0.000025634 0.000049757 0.000013755 14 1 0.000064191 -0.000008669 -0.000011614 15 1 -0.000064191 0.000008669 0.000011614 16 1 0.000025634 -0.000049757 -0.000013755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277079 RMS 0.000116148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237968 RMS 0.000064212 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00008 0.00457 0.00800 0.01386 0.01612 Eigenvalues --- 0.01986 0.02001 0.02086 0.02160 0.02618 Eigenvalues --- 0.02637 0.03395 0.03516 0.06025 0.06205 Eigenvalues --- 0.08097 0.08286 0.08745 0.09861 0.10959 Eigenvalues --- 0.11842 0.12516 0.13278 0.14960 0.14977 Eigenvalues --- 0.15402 0.18096 0.28646 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34471 Eigenvalues --- 0.34554 0.34597 0.34631 0.37305 0.39076 Eigenvalues --- 0.39076 0.444621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D34 D21 D41 D32 1 0.30224 0.30224 -0.30224 -0.30224 0.24995 D40 D2 D19 D42 D36 1 -0.24995 0.24995 -0.24995 -0.16314 0.16314 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9715 Tangent TS vect // Eig F Eigenval 1 R1 0.02949 -0.00644 0.00000 0.01386 2 R2 -0.65785 0.63255 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00800 4 R4 0.00131 0.00000 -0.00004 -0.00008 5 R5 -0.02949 0.00644 0.00000 0.01612 6 R6 0.00000 0.00000 0.00000 0.01986 7 R7 0.65785 -0.63255 0.00000 0.02001 8 R8 -0.00178 0.00000 0.00009 0.02086 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02949 0.00644 -0.00001 0.02618 11 R11 -0.00131 0.00000 0.00000 0.02637 12 R12 -0.00178 0.00000 0.00000 0.03395 13 R13 0.02949 -0.00644 0.00000 0.03516 14 R14 0.00000 0.00000 0.00000 0.06025 15 R15 0.00131 0.00000 0.00018 0.06205 16 R16 0.00178 0.00000 -0.00006 0.08097 17 A1 0.07363 -0.07425 0.00000 0.08286 18 A2 -0.00143 -0.01938 0.00000 0.08745 19 A3 -0.01415 -0.00122 -0.00003 0.09861 20 A4 -0.01433 0.02104 0.00000 0.10959 21 A5 0.00683 0.01804 0.00000 0.11842 22 A6 -0.01691 0.01973 0.00000 0.12516 23 A7 0.00000 0.00000 0.00017 0.13278 24 A8 0.01059 0.00021 0.00000 0.14960 25 A9 -0.01059 -0.00021 0.00000 0.14977 26 A10 -0.07363 0.07425 0.00000 0.15402 27 A11 0.00143 0.01938 0.00000 0.18096 28 A12 0.01415 0.00122 0.00015 0.28646 29 A13 0.01433 -0.02104 0.00000 0.34436 30 A14 -0.00683 -0.01804 0.00000 0.34436 31 A15 0.01691 -0.01973 0.00000 0.34436 32 A16 -0.07363 0.07425 0.00000 0.34440 33 A17 -0.00683 -0.01804 0.00000 0.34440 34 A18 0.01433 -0.02104 0.00000 0.34440 35 A19 0.01415 0.00122 -0.00003 0.34471 36 A20 0.00143 0.01938 0.00003 0.34554 37 A21 0.01691 -0.01973 0.00000 0.34597 38 A22 0.00000 0.00000 0.00003 0.34631 39 A23 -0.01059 -0.00021 0.00000 0.37305 40 A24 0.01059 0.00021 0.00000 0.39076 41 A25 0.07363 -0.07425 0.00000 0.39076 42 A26 0.00683 0.01804 -0.00051 0.44462 43 A27 -0.01433 0.02104 0.000001000.00000 44 A28 -0.01415 -0.00122 0.000001000.00000 45 A29 -0.00143 -0.01938 0.000001000.00000 46 A30 -0.01691 0.01973 0.000001000.00000 47 D1 0.06130 -0.05686 0.000001000.00000 48 D2 0.06341 -0.05682 0.000001000.00000 49 D3 0.05653 -0.03710 0.000001000.00000 50 D4 0.05864 -0.03706 0.000001000.00000 51 D5 -0.00823 -0.03219 0.000001000.00000 52 D6 -0.00611 -0.03215 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03751 -0.00287 0.000001000.00000 55 D9 0.08889 -0.12705 0.000001000.00000 56 D10 -0.08889 0.12705 0.000001000.00000 57 D11 -0.05138 0.12418 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03751 0.00287 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05138 -0.12418 0.000001000.00000 62 D16 0.06130 -0.05686 0.000001000.00000 63 D17 0.05653 -0.03710 0.000001000.00000 64 D18 -0.00823 -0.03219 0.000001000.00000 65 D19 0.06341 -0.05682 0.000001000.00000 66 D20 0.05864 -0.03706 0.000001000.00000 67 D21 -0.00611 -0.03215 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03751 -0.00287 0.000001000.00000 70 D24 0.08889 -0.12705 0.000001000.00000 71 D25 -0.08889 0.12705 0.000001000.00000 72 D26 -0.05138 0.12418 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03751 0.00287 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05138 -0.12418 0.000001000.00000 77 D31 -0.06130 0.05686 0.000001000.00000 78 D32 -0.06341 0.05682 0.000001000.00000 79 D33 0.00823 0.03219 0.000001000.00000 80 D34 0.00611 0.03215 0.000001000.00000 81 D35 -0.05653 0.03710 0.000001000.00000 82 D36 -0.05864 0.03706 0.000001000.00000 83 D37 -0.06130 0.05686 0.000001000.00000 84 D38 0.00823 0.03219 0.000001000.00000 85 D39 -0.05653 0.03710 0.000001000.00000 86 D40 -0.06341 0.05682 0.000001000.00000 87 D41 0.00611 0.03215 0.000001000.00000 88 D42 -0.05864 0.03706 0.000001000.00000 RFO step: Lambda0=1.386189006D-02 Lambda= 1.26747411D-05. Inconsistency: ModMin= 2 Eigenvalue= 4.56664991D-03. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Oct 23 15:16:34 2012. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1